91 files changed, 464937 insertions, 10622 deletions

diff --git a/README.md b/README.md
index 1f62c36..08ddaf6 100644
--- a/README.md
+++ b/README.md
@@ -31,31 +31,80 @@ Tutorial
 
 Execute the following commands either from an interactive Ruby shell or a Ruby script:
 
-### Create and use `lazar` models for small molecules
+  Import `lazar`
 
-#### Create a training dataset
+  ```
+  require 'lazar'
+  include OpenTox
+  ```
 
-  Create a CSV file with two columns. The first line should contain either SMILES or InChI (first column) and the endpoint (second column). The first column should contain either the SMILES or InChI of the training compounds, the second column the training compounds toxic activities (qualitative or quantitative). Use -log10 transformed values for regression datasets. Add metadata to a JSON file with the same basename containing the fields "species", "endpoint", "source" and "unit" (regression only). You can find example training data at [Github](https://github.com/opentox/lazar-public-data).
+### Create and use `lazar` models for small molecules
 
-#### Create and validate a `lazar` model with default algorithms and parameters
+#### Create and validate public `lazar` models
 
-  `validated_model = Model::Validation.create_from_csv_file EPAFHM_log10.csv`
+  `public_models = Import.public_data`
 
-  This command will create a `lazar` model and validate it with three independent 10-fold crossvalidations.
+  This command creates models for all training data in the data folder and validates them with 5 independent crossvalidations. This may take some time (several hours). Retrieve validation results with `public_models.crossvalidations`.
 
-#### Inspect crossvalidation results
+#### Make predictions
 
-  `validated_model.crossvalidations`
-
-#### Predict a new compound
+##### Single compounds
 
   Create a compound
 
   `compound = Compound.from_smiles "NC(=O)OCCC"`
 
-  Predict Fathead Minnow Acute Toxicity
+  Select a model
+
+  `model = public_models.first`
+
+  `model.predict compound`
+
+##### Batch predictions
+
+  Create a CSV file with one or two columns: An optional Substance ID and SMILES codes for the substances to be predicted. The first line should contain either "ID,SMILES" or just "SMILES" if there is no ID column. 
+
+  Import the dataset
+
+  `dataset = Dataset.from_csv_file batch_file.csv`
+
+  Select a model
+
+  `model = public_models.first`
+
+  Make a batch prediction
+
+  `prediction_dataset model.predict dataset`
 
-  `validated_model.predict compound`
+  View predictions
+
+  `prediction_dataset.predictions`
+
+#### Create and validate models from your own datasets
+
+##### Create a training dataset
+
+  Create a CSV file with two or three columns: An optional Substance ID, SMILES and toxic activities (qualitative or quantitative). Use -log10 transformed values for quantitative values. The first line should contain "ID" (optional), SMILES and the endpoint name. Add metadata to a JSON file with the same basename containing the fields "species", "endpoint", "source", "qmrf" (optional) and "unit" (regression only). You can find example training data in the data folder of lazar.
+
+##### Create and validate a `lazar` model with default algorithms and parameters
+
+  `validated_model = Model::Validation.create_from_csv_file training_data.csv`
+
+  This command will create a `lazar` model and validate it with five independent 10-fold crossvalidations. You can use the model in the same way as the public models.
+
+#### Create and validate models from PubChem Assay Data
+
+  If you know the PubChem Assay ID (AID), you can create and validate models directly from PubChem.
+
+  Download datasets from PubChem 
+
+  `csv_file = Download.pubchem_classification aid: 1205, species: "Rodents", endpoint: "Carcinogenicity", qmrf: {group: "QMRF 4.12. Carcinogenicity", name: "OECD 451 Carcinogenicity Studies"}`
+
+  or
+
+  `csv_file = Download.pubchem_regression aid: 1195, species: "Human", endpoint: "Maximum Recommended Daily Dose", qmrf: {group: "QMRF 4.14. Repeated dose toxicity", name: "OECD 452 Chronic Toxicity Studies"}`
+
+  This will create new CSV and metadata files in the data folder (or update existing ones). Regression data will use -log10 transformed molar values. Use this file either with `Model::Validation.create_from_csv_file` or create all models in the public folder with `Import.public_models`.
 
 #### Experiment with other algorithms
 
@@ -74,7 +123,7 @@ algorithms = {
   },
   :similarity => { # similarity algorithm
     :method => "Algorithm::Similarity.tanimoto",
-    :min => 0.1 # similarity threshold for neighbors
+    :min => [0.5,0.2] # similarity thresholds for neighbors: first value for predictions with high confidence, second value for predictions with medium confidence 
   },
   :feature_selection => nil, # no feature selection
   :prediction => { # local modelling algorithm
@@ -101,7 +150,7 @@ algorithms = {
   },
   :similarity => { # similarity algorithm
     :method => "Algorithm::Similarity.weighted_cosine",
-    :min => 0.5
+    :min => [0.5,0.2]
   },
   :feature_selection => { # feature selection algorithm
     :method => "Algorithm::FeatureSelection.correlation_filter",
@@ -113,7 +162,6 @@ algorithms = {
 training_dataset = Dataset.from_csv_file "EPAFHM_log10.csv"
 model = Model::Lazar.create(training_dataset:training_dataset, algorithms:algorithms)
     ```
-
 Please consult the [API documentation](http://rdoc.info/gems/lazar) and [source code](https:://github.com/opentox/lazar) for up to date information about implemented algorithms:
 
 - Descriptor algorithms
@@ -127,10 +175,12 @@ Please consult the [API documentation](http://rdoc.info/gems/lazar) and [source
   - [R caret](http://www.rubydoc.info/gems/lazar/OpenTox/Algorithm/Caret)
 
 
-You can find more working examples in the `lazar` `model-*.rb` and `validation-*.rb` [tests](https://github.com/opentox/lazar/tree/master/test).
+You can find more working examples in the `lazar`  [tests](https://github.com/opentox/lazar/tree/master/test).
 
 ### Create and use `lazar` nanoparticle models
 
+*eNanoMapper import is currently broken, because API and data models change unpredictably and we have no resources to track these changes. Please contact info@in-silico.ch, if you want to fund the further development of nanoparticle models*
+
 #### Create and validate a `nano-lazar` model from eNanoMapper with default algorithms and parameters
 
   `validated_model = Model::Validation.create_from_enanomapper`
@@ -170,7 +220,7 @@ algorithms = {
   },
   :similarity => {
     :method => "Algorithm::Similarity.weighted_cosine",
-    :min => 0.5
+    :min => [0.5,0.2]
   },
   :feature_selection => {
     :method => "Algorithm::FeatureSelection.correlation_filter",
@@ -191,4 +241,4 @@ Documentation
 
 Copyright
 ---------
-Copyright (c) 2009-2017 Christoph Helma, Martin Guetlein, Micha Rautenberg, Andreas Maunz, David Vorgrimmler, Denis Gebele. See LICENSE for details.
+Copyright (c) 2009-2018 Christoph Helma, Martin Guetlein, Micha Rautenberg, Andreas Maunz, David Vorgrimmler, Denis Gebele. See LICENSE for details.
diff --git a/data/Acute_toxicity-Daphnia_magna.csv b/data/Acute_toxicity-Daphnia_magna.csv
new file mode 100644
index 0000000..ba84cca
--- /dev/null
+++ b/data/Acute_toxicity-Daphnia_magna.csv
@@ -0,0 +1,547 @@
+CAS-RN,SMILES,-log[LC50_mmol/L]
+75-25-2,BrC(Br)Br,0.7400000000000002
+598-16-3,BrC=C(Br)Br,1.33
+60348-60-9,Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,4.019
+5436-43-1,Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,3.723
+101-55-3,Brc1ccc(cc1)Oc1ccccc1,2.979
+11141-17-6,C/C=C(\C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)/C,3.064
+4180-23-8,C/C=C/c1ccc(cc1)OC,4.337
+77-73-6,C1=CC2C(C1)C1C=CC2C1,1.0999999999999996
+110-83-8,C1CCC=CC1,0.9409999999999998
+287-92-3,C1CCCC1,0.8090000000000002
+110-82-7,C1CCCCC1,1.3399999999999999
+110-89-4,C1CCCNC1,0.9300000000000002
+121-29-9,C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,4.371
+107-13-1,C=CC#N,0.7799999999999998
+224452-66-8,C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3,1.112
+100-42-5,C=Cc1ccccc1,0.5329999999999999
+74-83-9,CBr,1.6319999999999997
+26002-80-2,CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,4.693
+67-64-1,CC(=O)C,-2.327
+123-54-6,CC(=O)CC(=O)C,0.323
+81-81-2,CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,-0.044999999999999894
+103-90-2,CC(=O)Nc1ccc(cc1)O,1.2160000000000002
+104227-87-4,CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C,-0.40700000000000003
+5417-35-6,CC(C1OCC=CCO1)C,-0.7280000000000002
+35723-83-2,CC(CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C)C,2.96
+57157-80-9,CC(CCCCCCCCCCNCCCCCCCCCCC(C)C)C,3.537
+29761-21-5,CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,4.1
+13408-56-5,CC(CCC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)(O)C)O)C,3.4240000000000004
+15687-27-1,CC(Cc1ccc(cc1)C(C(=O)O)C)C,1.3550000000000004
+67306-00-7,CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,2.721
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+71-55-6,CC(Cl)(Cl)Cl,0.718
+1717-00-6,CC(Cl)(Cl)F,0.577
+2303-17-5,CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,3.458
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+79-94-7,CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,1.838
+3547-04-4,CC(c1ccc(cc1)Cl)c1ccc(cc1)Cl,3.8579999999999997
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diff --git a/data/Acute_toxicity-Daphnia_magna.json b/data/Acute_toxicity-Daphnia_magna.json
new file mode 100644
index 0000000..7880202
--- /dev/null
+++ b/data/Acute_toxicity-Daphnia_magna.json
@@ -0,0 +1 @@
+{"species":"Daphnia magna","endpoint":"Acute toxicity","source":"http://www.michem.unimib.it/download/data/acute-aquatic-toxicity-to-daphnia-magna/","unit":"mmol/L","qmrf":{"group":"QMRF 3.1. Short-term toxicity to Daphnia (immobilisation)","name":"EC C. 2. Daphnia sp Acute Immobilisation Test"}}
diff --git a/data/Acute_toxicity-Fathead_minnow.csv b/data/Acute_toxicity-Fathead_minnow.csv
new file mode 100644
index 0000000..97f32de
--- /dev/null
+++ b/data/Acute_toxicity-Fathead_minnow.csv
@@ -0,0 +1,581 @@
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diff --git a/data/Acute_toxicity-Fathead_minnow.json b/data/Acute_toxicity-Fathead_minnow.json
new file mode 100644
index 0000000..70e36d7
--- /dev/null
+++ b/data/Acute_toxicity-Fathead_minnow.json
@@ -0,0 +1 @@
+{"species":"Fathead minnow","endpoint":"Acute toxicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1188","unit":"mmol/l","qmrf":{"group":"QMRF 3.3. Acute toxicity to fish (lethality)","name":"EC C. 1. Acute Toxicity for Fish"},"warnings":["Ignoring CID 226526/ SMILES CCCCCCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCCCCCC, because PubChem activity is ''.","Ignoring CID 62546/ SMILES CCCCCCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCCCCCC, because PubChem activity is ''.","Ignoring CID 5171383/ SMILES C1=CC=C(C(=C1)C(=O)OCCCCO)C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO, because PubChem activity is ''.","Ignoring CID 5171384/ SMILES CC1=CC(=C(C=C1)[N+](=O)[O-])OP(=O)(OC2=C(C=CC(=C2)C)[N+](=O)[O-])OC3=C(C=CC(=C3)C)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 98651/ SMILES C1=CC(=CC(=C1)P(=O)(C2=CC=CC(=C2)[N+](=O)[O-])C3=CC=CC(=C3)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 1174/ SMILES C1=CNC(=O)NC1=O, because PubChem activity is ''.","Ignoring CID 493570/ SMILES CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O, because PubChem activity is ''.","Ignoring CID 6780/ SMILES C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O, because PubChem activity is ''.","Ignoring CID 6800/ SMILES CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br, because PubChem activity is ''.","Could not retrieve SMILES for CID '226526', all entries are ignored.","Could not retrieve SMILES for CID '62546', all entries are ignored.","Could not retrieve SMILES for CID '5171383', all entries are ignored.","Could not retrieve SMILES for CID '5171384', all entries are ignored.","Could not retrieve SMILES for CID '98651', all entries are ignored.","Could not retrieve SMILES for CID '1174', all entries are ignored.","Could not retrieve SMILES for CID '493570', all entries are ignored.","Could not retrieve SMILES for CID '6780', all entries are ignored.","Could not retrieve SMILES for CID '6800', all entries are ignored.","Ignoring CID 7020/ SMILES C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2, because PubChem activity is ''.","Ignoring CID 7094/ SMILES C1CCC(CC1)C2CCCCC2, because PubChem activity is ''.","Ignoring CID 66027/ SMILES CC1=CC=C(C=C1)SSC2=CC=C(C=C2)C, because PubChem activity is ''.","Ignoring CID 7701/ SMILES CCCCCCCCCCCCC1=CC=C(C=C1)N, because PubChem activity is ''.","Could not retrieve SMILES for CID '7020', all entries are ignored.","Could not retrieve SMILES for CID '7094', all entries are ignored.","Could not retrieve SMILES for CID '66027', all entries are ignored.","Could not retrieve SMILES for CID '7701', all entries are ignored.","Ignoring CID 8207/ SMILES CCCCCCCCCCCCCO, because PubChem activity is ''.","Ignoring CID 8343/ SMILES CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC, because PubChem activity is ''.","Ignoring CID 8346/ SMILES CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC, because PubChem activity is ''.","Ignoring CID 31291/ SMILES CCCCCCCCCCCCCC=O, because PubChem activity is ''.","Could not retrieve SMILES for CID '8207', all entries are ignored.","Could not retrieve SMILES for CID '8343', all entries are ignored.","Could not retrieve SMILES for CID '8346', all entries are ignored.","Could not retrieve SMILES for CID '31291', all entries are ignored.","Ignoring CID 5284499/ SMILES CCCCCCCCC=CCCCCCCCCO, because PubChem activity is ''.","Ignoring CID 10015/ SMILES CCCCCCC(=O)CCCCCC, because PubChem activity is ''.","Ignoring CID 10232/ SMILES C1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=CC=C3)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 61146/ SMILES C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 11775/ SMILES C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3, because PubChem activity is ''.","Could not retrieve SMILES for CID '5284499', all entries are ignored.","Could not retrieve SMILES for CID '10015', all entries are ignored.","Could not retrieve SMILES for CID '10232', all entries are ignored.","Could not retrieve SMILES for CID '61146', all entries are ignored.","Could not retrieve SMILES for CID '11775', all entries are ignored.","Ignoring CID 12208/ SMILES C1=CC(=CC=C1I)I, because PubChem activity is ''.","Ignoring CID 427979/ SMILES CN(C)C1=CC=C(C=C1)P(=O)(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C, because PubChem activity is ''.","Ignoring CID 641683/ SMILES C1=CC=C(C=C1)C=CC=CC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 70387/ SMILES C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 14256/ SMILES CCCCCCCCCCCC(=O)N, because PubChem activity is ''.","Ignoring CID 75084/ SMILES CCCCCCCCCCCCOC(=O)C=C, because PubChem activity is ''.","Could not retrieve SMILES for CID '12208', all entries are ignored.","Could not retrieve SMILES for CID '427979', all entries are ignored.","Could not retrieve SMILES for CID '641683', all entries are ignored.","Could not retrieve SMILES for CID '70387', all entries are ignored.","Could not retrieve SMILES for CID '14256', all entries are ignored.","Could not retrieve SMILES for CID '75084', all entries are ignored.","Ignoring CID 75919/ SMILES C1=CC=NC(=C1)CCN, because PubChem activity is ''.","Ignoring CID 18329/ SMILES C1=CC(=CC=C1S(=O)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 77421/ SMILES C1=C(C(=CC(=C1Cl)Cl)Cl)SSC2=CC(=C(C=C2Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 248886/ SMILES CC1=C(C=C(C=C1)OP(=O)(OC2=CC(=C(C=C2)C)C)OC3=CC(=C(C=C3)C)C)C, because PubChem activity is ''.","Ignoring CID 221811/ SMILES C1=CC(=CC=C1OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])Br, because PubChem activity is ''.","Ignoring CID 123403/ SMILES CC1=C(C=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 34466/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '75919', all entries are ignored.","Could not retrieve SMILES for CID '18329', all entries are ignored.","Could not retrieve SMILES for CID '77421', all entries are ignored.","Could not retrieve SMILES for CID '248886', all entries are ignored.","Could not retrieve SMILES for CID '221811', all entries are ignored.","Could not retrieve SMILES for CID '123403', all entries are ignored.","Could not retrieve SMILES for CID '34466', all entries are ignored.","Ignoring CID 248899/ SMILES CC1=C(C(=CC=C1)OP(=O)(OC2=CC=CC(=C2C)C)OC3=CC=CC(=C3C)C)C, because PubChem activity is ''.","Ignoring CID 3826799/ SMILES C1=CC(=C(C(=C1)Cl)OP(=O)(OC2=C(C=CC=C2Cl)Cl)OC3=C(C=CC=C3Cl)Cl)Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '248899', all entries are ignored.","Could not retrieve SMILES for CID '3826799', all entries are ignored."]}
diff --git a/data/Blood_Brain_Barrier_Penetration-Human.csv b/data/Blood_Brain_Barrier_Penetration-Human.csv
new file mode 100644
index 0000000..baafb0c
--- /dev/null
+++ b/data/Blood_Brain_Barrier_Penetration-Human.csv
@@ -0,0 +1,416 @@
+ID,SMILES,Blood_Brain_Barrier_Penetration-Human
+1,c12c(c(ccc1)Cl)C(N(Cc1n2cnc1c1nc(on1)[C@](CO)(C)O)C)=O,non-penetrating
+2,NCCc1cn2c(n1)cccc2,non-penetrating
+3,CCCN(CCC)CCc1ccc(c2c1CC(N2)=C)O,penetrating
+4,c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c([C@@H](CCC3)O)nc2C)=O)CC1,penetrating
+5,c12c(C(c3ccccc3)=NCc3n1c(nn3)C)cc(Cl)cc2,penetrating
+6,C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C,penetrating
+7,c12c(ncnc1O)[nH]nc2,penetrating
+8,n1(c2ccccc2)n(c(C)cc1=O)C,penetrating
+9,c1(c(cccc1)OC(C)=O)C(O)=O,penetrating
+10,N(C(NCCCl)=O)(CCCl)N=O,penetrating
+11,c12c(n(c(=O)n(c1=O)C)C)ncn2C,penetrating
+12,N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O,penetrating
+13,c1(N(CCCl)CCCl)ccc(CCCC(O)=O)cc1,non-penetrating
+14,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C,penetrating
+15,c1(c([nH]cn1)C)CSCCN\C(=[NH]\C#N)NC,non-penetrating
+16,c1(NC=2NCCN2)c(cccc1Cl)Cl,penetrating
+17,c12[C@]34[C@@H]5[C@H]([N@@](C)CC4)Cc2ccc(c1O[C@H]3[C@@H](O)C=C5)OC,penetrating
+18,N1(c2c(CCc3c1cccc3)cccc2)CCCNC,penetrating
+19,n1(c2c(c(ncn2)O)nc1)[C@@H]1O[C@H](CO)CC1,non-penetrating
+20,n1(c2c(cc(Cl)cc2)[nH]c1=O)C1CCN(CCCn2c3c(cccc3)[nH]c2=O)CC1,penetrating
+21,N1([C@@H](c2ccc(Cl)cc2)c2ccccc2)CCN(CCOCCO)CC1,penetrating
+22,c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1,penetrating
+23,c1c(c(ncc1)CCCCNc1nc(c(c[nH]1)Cc1ccc(nc1)C)=O)OC,non-penetrating
+24,N1(c2c(CCc3c1cccc3)cccc2)CCCN(C)C,penetrating
+25,c12c(c(CC(O)=O)c(n1C(c1ccc(Cl)cc1)=O)C)cc(OC)cc2,non-penetrating
+26,c12c(C(N(Cc3n1cnc3c1noc(n1)C(C)C)C)=O)c(ccc2)Cl,penetrating
+27,CN(C)Cc1ccc(CSCCNc2nc(=O)c(Cc3ccc(C)nc3)c[nH]2)o1,non-penetrating
+28,N(c1ccccn1)(Cc1ccc(OC)cc1)CCN(C)C,penetrating
+29,N12[C@H](c3c(cccc3)Cc3c1cccc3)C[N@](C)CC2,penetrating
+30,c12c(C(c3c(cccc3)F)=NCc3n1c(nc3)C)cc(Cl)cc2,penetrating
+31,N12[C@H](c3c(cccc3)Cc3c1nccc3)C[N@](C)CC2,penetrating
+32,N1(c2c(NC(c3c1nccc3)=O)c(ccn2)C)C1CC1,penetrating
+33,C1NCCN(C1)c1ccc(c(n1)Cl)C(F)(F)F,penetrating
+34,c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1,penetrating
+35,c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)CNCC1)O,penetrating
+36,c1ccc(c(c1)[C@H](CC=C)N)c1c2c(on1)cccc2,penetrating
+37,c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)C[N@](CC1)C)O,penetrating
+38,c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CN(C1)C,penetrating
+39,c12C(c3ccccc3)=N[C@H](O)C(Nc1ccc(c2)Cl)=O,penetrating
+40,c1(oc([CH2+]SCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)C,non-penetrating
+41,c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c(CCCC3)nc2C)=O)CC1,penetrating
+42,C1(C(NC(=[O-])NC1=O)=O)([C@H](CCC)C)[CH-]C,penetrating
+43,c12[C@]3([C@H]([N@](C)CC3)N(c1ccc(c2)OC(Nc1ccccc1)=O)C)C,penetrating
+44,c12[C@]3([C@@H](N(C)c1ccc(c2)OC(NC)=O)[N@](C)CC3)C,penetrating
+45,N1(c2c(Sc3c1cccc3)cccc2)CCCN(C)C,penetrating
+46,c1(c(cccc1)O)C(O)=O,non-penetrating
+47,c1c(c(ncc1Br)CCCCNc1nc(c(c[nH]1)Cc1ccc(nc1)C)=O)C,non-penetrating
+48,c12c(n(c(=O)n(c1=O)C)C)nc[nH]2,penetrating
+49,N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1[N@@](CCCC1)C,penetrating
+50,C1[C@H]2[C@H]3[C@@H](C4=C(CC(=O)CC4)C[C@H]3C)CC[C@@]2([C@@](C#C)(O)C1)C,penetrating
+51,c1(nc(NC(N)=[NH2])sc1)CSCCN\C(=[NH]\C#N)NC,penetrating
+52,C(CCC)(CCC)C(=O)[O-],penetrating
+53,c1([C@](CCC[N@](CCc2cc(c(OC)cc2)OC)C)(C(C)C)C#N)cc(c(OC)cc1)OC,penetrating
+54,C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(s1)cccc2,penetrating
+55,n12c3c(C(c4c(cccc4)F)=NCc1cnc2CO)cc(Cl)cc3,penetrating
+56,C(C)(Cl)(Cl)Cl,penetrating
+57,C(CCl)(F)(F)F,penetrating
+58,CC(CCC)C,penetrating
+59,CC(CO)C,penetrating
+60,CC(CC)(C)C,penetrating
+61,CC[C@H](CCC)C,penetrating
+62,CCC(CC)C,penetrating
+63,c12c(C(c3c(cccc3)F)=N[C@@H](c3n1c(nc3)C)O)cc(Cl)cc2,penetrating
+64,c1c(NC(C)=O)ccc(O)c1,penetrating
+65,n1(c2ccccc2)c(c(N(C)C)c(n1C)C)=O,penetrating
+66,C1(C(NC(=O)NC1=O)=O)(CCC(C)C)CC,penetrating
+67,c1(ccc(CC(N)=O)cc1)OC[C@@H](CNC(C)C)O,non-penetrating
+68,c1ccccc1,penetrating
+69,c12n(c3c(c(ccc3)Br)C(N3[C@H]1CCC3)=O)cnc2C(OC(C)(C)C)=O,penetrating
+70,c1(C2(CCN(CCCC(c3ccc(F)cc3)=O)CC2)O)ccc(Br)cc1,penetrating
+71,CCC(C)=O,penetrating
+72,c12N(c3ccccc3)C(CC(N(c1ccc(c2)Cl)C)=O)=O,penetrating
+73,C1CCCCC1,penetrating
+74,C1CC1,penetrating
+75,N1(c2c(CCc3c1cccc3)cccc2)CCCN,penetrating
+76,C=1(c2c(N(C)C(CN1)=O)ccc(c2)Cl)c1ccccc1,penetrating
+77,C(Cl)Cl,penetrating
+78,CCOCC,penetrating
+79,C=COC=C,penetrating
+80,C([C@@H](F)Cl)(OC(F)F)(F)F,penetrating
+81,C(C)O,penetrating
+82,c1(ccccc1)CC,penetrating
+83,n12c3c(C(=O)N(Cc1c(C(OCC)=O)nc2)C)cc(F)cc3,penetrating
+84,c12C(c3c(cccc3)F)=[NH+]CC(N(c1ccc(c2)[N+](=O)[O-])C)=O,penetrating
+85,c12N(c3c(cccc3)Sc1ccc(c2)C(F)(F)F)CCCN1CCN(CCO)CC1,penetrating
+86,C(COC=C)(F)(F)F,penetrating
+87,c1(C2(CCN(CCCC(c3ccc(F)cc3)=O)CC2)O)ccc(Cl)cc1,penetrating
+88,C([C@@H](Cl)Br)(F)(F)F,penetrating
+89,CCCCCCC,penetrating
+90,CCCCCC,penetrating
+91,C=1([C@]2(C(N(C(=O)NC2=O)C)=O)C)CCCCC1,penetrating
+92,c12ccccc2C[C@H]([C@H]1NC([C@H](Cc1ccccc1)C[C@@H](CN1[C@@H](C[N@](Cc2cccnc2)CC1)C(NC(C)(C)C)=O)O)=O)O,penetrating
+93,C([C@H](OC(F)F)Cl)(F)(F)F,penetrating
+94,c12N(c3c(cccc3)Sc1ccc(c2)[S@@](C)=O)CC[C@H]1[N@@](CCCC1)C,penetrating
+95,C1([C@](C(NC(N1C)=[O-])=O)([C@@H](C#CCC)C)CC=C)=[O-],penetrating
+96,C(C(Cl)Cl)(OC)(F)F,penetrating
+97,C1(CCCC1)C,penetrating
+98,c12c3c(ccc1C[C@@H]1[C@@H]4C=C[C@@H]([C@@H]([C@]24CC[N@@]1C)O3)O)O,penetrating
+99,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCNC,penetrating
+100,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN,penetrating
+101,N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1NCCCC1,penetrating
+102,C1N(CCN(C1)c1cc(ccn1)C(F)(F)F)CCCCN1C(CCC1)=O,penetrating
+103,O=c1c2c([nH]c(=O)n1C)ncn2C,penetrating
+104,CCCCC,penetrating
+105,N1(N(c2ccccc2)C(=O)C(C1=O)CCCC)c1ccccc1,penetrating
+106,c1([C@@]2(c3ccccc3)NC(=[O-])NC2=O)cccc[c-]1,penetrating
+107,CCCO,penetrating
+108,CC(C)=O,penetrating
+109,c12c(OC[C@@H](CNC(C)C)O)cccc1cccc2,penetrating
+110,c12c([C@@H]([C@@H]3[N@@]4C[C@H](C=C)[C@H](C3)CC4)O)ccnc1ccc(c2)OC,penetrating
+111,c1c2c(sc1)C(N(Cc1n2cnc1C(=O)OC(C)(C)C)C)=O,penetrating
+112,C1C(Nc2c1c(ccc2)CCN(CCC)CCC)=O,penetrating
+113,C1C(Nc2c1c(ccc2O)CCN(CCC)CCC)=O,penetrating
+114,N(C(=O)c1c(O)cccc1)CC(=O)O,penetrating
+115,C[N@@]1CCCC[C@H]1CCN1c2ccccc2Sc2ccc(cc12)S(C)(=O)=O,penetrating
+116,C([C@@H](F)Br)C(F)(F)F,penetrating
+117,c12c(c([nH]c(n1C)=O)=O)n(C)cn2,penetrating
+118,C1(C(C(NC(N1)=S)=O)([C@@H](CCC)C)CC)=O,
+119,c1(ccccc1)C,penetrating
+120,c12c(C(c3c(cccc3)Cl)=NCc3n1c(nn3)C)cc(Cl)cc2,penetrating
+121,c12N(c3c(cccc3)Sc1ccc(c2)C(F)(F)F)CCCN1CCN(C)CC1,penetrating
+122,C(=C\Cl)(\Cl)Cl,penetrating
+123,C(Cl)(Cl)Cl,penetrating
+124,c1c(nccc1)CCNC,penetrating
+125,c1c(nccc1)CCN(C)C,penetrating
+126,n1c(scc1)CCN,penetrating
+127,n1c(scc1c1ccccc1)CCN,non-penetrating
+128,c1c(nc2n1cccc2)CCN,non-penetrating
+129,n1([C@H]2C[C@H](N=[N+]=N)[C@H](O2)CO)c([nH]c(=O)c([cH+]1)C)=O,penetrating
+130,c1c(cccc1C)C,penetrating
+131,c1(c(cccc1)C)C,penetrating
+132,c1(ccc(C)cc1)C,penetrating
+133,CC(C)O,penetrating
+134,c12[C@@H]3[C@@H](c4c(cccc4)N(c1cccc2)C(N)=O)O3,penetrating
+135,c12c(nc(c(c1C(N[C@@H](CC)c1ccccc1)=O)C)c1ccccc1)cccc2,
+136,c1cc(ccc1CCCC(OC(C)(C)C)=O)N(CCCl)CCCl,
+137,C(=C)(Cl)(Cl)Cl,penetrating
+138,c1(ncccc1NC(C)C)N1CCN(C(c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)=O)CC1,non-penetrating
+139,C(c1ccccc1)(c1ccccc1)OC1CCN(CCCC(c2ccc(C(C)(C)C)cc2)=O)CC1,non-penetrating
+140,N1(c2c(NC(c3c1cccc3)=O)cccn2)C(CN1CCN(C)CC1)=O,penetrating
+141,c12c(Sc3c(N1C[C@@H](N(C)C)C)cccc3)cccc2,
+142,s1cc(CSCCN\C(NC)=[NH]\C#N)nc1\[NH]=C(\N)N,penetrating
+143,c1cc(c2nc(sc2)CCN)ccc1,non-penetrating
+144,c1cc(CCNC)ncc1,penetrating
+145,c1cc(CCN(C)C)ncc1,penetrating
+146,s1c(ncc1)CCN,penetrating
+147,c1nc(C2CCN(CC2)C(NC2CCCCC2)=S)c[nH]1,penetrating
+148,c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)C[N@](CC3)C,penetrating
+149,c1c(Cl)nc(N2CCN(CCCCN3C(CCC3)=O)CC2)cc1C(F)(F)F,penetrating
+150,c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)CNCC3,penetrating
+151,c1c(c(ncc1)CSCCN\C(=[NH]\C#N)NCC)Br,non-penetrating
+152,c1cc(ncc1)CSCCNc1c(cc[nH]1)[N+](=O)[O-],penetrating
+153,c1(cc(nc(c1C)C)C(SC(CNc1c(cc[nH]1)[N+](=O)[O-])(C)C)(C)C)C,penetrating
+154,n1c(csc1\[NH]=C(\N)N)c1ccccc1,penetrating
+155,n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N,non-penetrating
+156,n1c(csc1\[NH]=C(\N)N)c1cccc(c1)NC(C)=O,non-penetrating
+157,n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N\C(NC)=[NH]\C#N,non-penetrating
+158,s1cc(nc1\[NH]=C(\N)N)C,penetrating
+159,c1(c(oc(c1C)C(N(C(C)(N)C)C(N)(C)C)(C)C)C)C.C[NH+]O.[OH-],penetrating
+160,[NH]C(CC(C)C([N@@](C(C)(C)C)C(N)(C)N)(C)C)c1c(c(c[nH+][o+]1)C)[O-],penetrating
+161,C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)C,penetrating
+162,C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)c1ccccc1,penetrating
+163,C1CN(CCC1)Cc1cccc(c1)OCCCO,penetrating
+164,C1CN(CCC1)Cc1cccc(c1)OCCCNc1ncccc1,penetrating
+165,C1CN(CCC1)Cc1cccc(c1)OCCCNc1nccs1,penetrating
+166,C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(o1)cccc2,penetrating
+167,c1c(oc(c1)CN(C)C)CSCCNc1nc(c(c[nH]1)Cc1cc2c(cc1)cccc2)=O,non-penetrating
+168,CN(C)Cc1oc(cc1)CSCCNC=1NC=C(CN1)Cc1cnc(cc1)C,non-penetrating
+169,c1(nccc(c1)c1nc([nH]n1)N)N(C)C,non-penetrating
+170,n1(c(c2nc[nH]c2n(c1=O)C)=O)C,penetrating
+171,c1c2CCOc2c(cc1OC)CN[C@@H]1CCCN[C@H]1c1ccccc1,penetrating
+172,c1(cc(N\C(=[NH]\c2cccc(c2)CC)C)ccc1)CC,penetrating
+173,c1(c(cc2n(ncc2c1)CCN)Cl)Cl,penetrating
+174,c12c(n([C@@H]3C[C@H](CO)C=C3)cn2)nc(N)nc1NC1CC1,penetrating
+175,c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OC[C@@H](CNC(C)C)O,penetrating
+176,c12c(ncn1COCCO)c([nH]c(n2)N)=O,penetrating
+177,c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2,penetrating
+178,C12(CC3CC(C1)CC(C2)C3)N,penetrating
+179,c1(ccccc1)C[C@H](C)N,penetrating
+180,S(CCNCCCN)P(O)(O)=O,non-penetrating
+181,O([C@H]1[C@@H](C[C@H](N)[C@H]([C@@H]1O)O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CN)NC([C@H](CCN)O)=O)[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)N)CO,penetrating
+182,c1(c(cc(N)cc1)O)C(O)=O,non-penetrating
+183,n1([C@@H]2O[C@H](CO)[C@H]([C@H]2O)O)c(nc(N)cc1)=O,penetrating
+184,c1(c(nc[nH]1)C(N)=O)\N=N\N(C)C,penetrating
+185,c12c([C@H](C[C@@](C2)(C(C)=O)O)O[C@H]2C[C@@H]([C@H](O)[C@@H](O2)C)N)c(c2C(c3c(cccc3C(c2c1O)=O)OC)=O)O,non-penetrating
+186,C1[C@@H]2[C@](C(=C3C(c4c(ccc(c4[C@H]([C@@H]13)O)Cl)O)=O)O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O,non-penetrating
+187,Clc1ccc2NC(=O)CC(=O)N(c3ccccc3)c2c1,penetrating
+188,C=1(c2c(NC(CN1)=O)ccc(c2)Cl)c1ccccc1,penetrating
+189,N1(c2c(Sc3c1cccc3)cccc2)CCCNC,penetrating
+190,N1(C[C@@H](N2CC(NC(C2)=O)=O)C)CC(NC(C1)=O)=O,non-penetrating
+191,c12[C@@]34[C@@H]([C@H]([N@@](C)CC3)Cc1ccc(c2)OC)CCCC4,penetrating
+192,N12[C@]([C@@H]3CCCN3C([C@@H]1Cc1ccccc1)=O)(OC(NC([C@@H]1C[C@@H]3c4c5c(c[nH]c5ccc4)C[C@H]3[N@@](C1)C)=O)(C)C2=O)O,non-penetrating
+193,N(C(SSC(N(CC)CC)=S)=S)(CC)CC,penetrating
+194,c12c([C@H](C[C@@](C2)(C(CO)=O)O)O[C@H]2C[C@@H]([C@H](O)[C@@H](O2)C)N)c(c2C(c3c(cccc3C(c2c1O)=O)OC)=O)O,non-penetrating
+195,C=1([C@]2([C@H]([C@@H](C(O)=C(C2=O)C(N)=O)N(C)C)[C@H]([C@@H]2[C@H](c3cccc(c3C(C12)=O)O)C)O)O)O,penetrating
+196,c12[C@](C#CC3CC3)(OC(=O)Nc1ccc(c2)Cl)C(F)(F)F,non-penetrating
+197,N1([C@@H](CCC1)C(O)=O)C([C@@H](N[C@@H](CCc1ccccc1)C(OCC)=O)C)=O,non-penetrating
+198,c1(cc(c(O)cc1)O)[C@H](CNC)O,non-penetrating
+199,c1(c(c(c(OCC(O)=O)cc1)Cl)Cl)C(C(CC)=C)=O,non-penetrating
+200,N([C@H](CC)CO)CCN[C@H](CC)CO,non-penetrating
+201,c1(cc(ncc1)CC)C(N)=S,penetrating
+202,C1([C@@](CC(=O)N1)(CC)C)=O,penetrating
+203,c12[C@H]([C@@H]3[C@H](COC3=O)[C@@H](c1cc1OCOc1c2)O[C@@H]1O[C@H]2[C@@H](O[C@H](C)OC2)[C@@H]([C@H]1O)O)c1cc(c(O)c(c1)OC)OC,non-penetrating
+204,c1(nc(CSCC\C(=[NH]\S(N)(=O)=O)N)cs1)\[NH]=C(\N)N,penetrating
+205,c1(C(Cn2cncn2)(Cn2cncn2)O)c(cc(F)cc1)F,penetrating
+206,P(C(=O)O)(=O)(O)O,penetrating
+207,C1(CC(O)=O)(CCCCC1)CN,penetrating
+208,N12[C@@H]([C@@H](NC(c3c4c(ccc3OCC)cccc4)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C,non-penetrating
+209,c12c(c(c(C(O)=O)cn1CC)=O)ccc(n2)C,non-penetrating
+210,C1[C@@H]2CCCC[C@@H]2C[N@](C[C@H]([C@@H](NC(c2c(c(ccc2)O)C)=O)CSc2ccccc2)O)[C@@H]1C(NC(C)(C)C)=O,non-penetrating
+211,N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1NCCCC1,non-penetrating
+212,c12c([nH]c(n1)[S@@](Cc1c(c(c(C)cn1)OC)C)=O)ccc(c2)OC,non-penetrating
+213,N12[C@@H]([C@@H](NC(c3c(c4ccccc4)noc3C)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C,non-penetrating
+214,c1(ccc(O)cc1)NC(C)=O,penetrating
+215,c12[C@]3([C@H]([C@H]([N@@](C\C=C(\C)C)CC3)Cc1ccc(c2)O)C)C,penetrating
+216,n1(c2c([C@@H](CNC=N2)O)nc1)[C@@H]1O[C@H](CO)C(C1)O,penetrating
+217,C1(c2ccccc2)(C(OCC)=O)CCN(C)CC1,penetrating
+218,c1(c(nc(N)cc1)N)\N=N\c1ccccc1,non-penetrating
+219,C1(c2ccccc2)(C(NC(=O)NC1=O)=O)CC,penetrating
+220,N12[C@@H]([C@@H](NC(COc3ccccc3)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C,non-penetrating
+221,c12c([nH]cc2)cccc1OC[C@@H](CNC(C)C)O,penetrating
+222,c12c(C[C@@H]([C@@H](C([C@H]([C@@H](C)O)O)=O)OC)[C@@H](C1=O)OC1C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@]([C@H](O)[C@H](O4)C)(C)O)[C@H](O)[C@H](O3)C)[C@H](O)[C@H](O1)C)cc1cc(O[C@H]3C[C@@H](O[C@H]4C[C@H]([C@H](O)[C@H](O4)C)O)[C@@H](O)[C@H](O3)C)c(c(c1c2O)O)C,penetrating
+223,C=12[C@@H]([C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C[C@@H](O)C1)OC([C@H](CC)C)=O,non-penetrating
+224,c12[C@@H]3N(C(CN(C3)C(C3CCCCC3)=O)=O)CCc1cccc2,penetrating
+225,c1(S(N(CCC)CCC)(=O)=O)ccc(C(O)=O)cc1,non-penetrating
+226,c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC,penetrating
+227,c12c(ccc(CNc3cc(c(OC)c(c3)OC)OC)c1C)nc(N)nc2N,non-penetrating
+228,C(CO)(CO)(CO)N,non-penetrating
+229,c12n(c3c(cc(F)cc3)F)cc(C(O)=O)c(c1cc(F)c(n2)N1C[C@@H]2C(N)[C@H]2C1)=O,penetrating
+230,C(N)(N)=O,penetrating
+231,C=1(C2CCC(c3ccc(Cl)cc3)CC2)C(c2c(cccc2)C(C1O)=O)=O,non-penetrating
+232,C1(C[C@@H]2N(C)[C@H](C1)CC2)OC([C@H](c1ccccc1)CO)=O,penetrating
+233,C(CCCCCCCC(O)=O)(O)=O,non-penetrating
+234,O([C@H]1[C@@H]([C@@H](O[C@@H]2C[C@]([C@@H](O)[C@@H](O2)C)(OC)C)[C@@H](C(O[C@@H]([C@](C)(O)C([C@H]([N@@](C[C@@H](C[C@@]1(C)O)C)C)C)O)CC)=O)C)C)[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O,non-penetrating
+235,C([C@@H]1C(N[C@@H](Cc2c[nH]cn2)C(N[C@@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N1)=O)[C@H](CC)C)=O)CCCN)=O)CCCCNC([C@@H](NC([C@H](NC([C@@H](NC([C@H]1N=C([C@@H]([C@@H](CC)C)N)SC1)=O)CC(C)C)=O)CCC(O)=O)=O)[C@H](CC)C)=O)CC(N)=O)=O)CC(O)=O)=O)=O)c1ccccc1,non-penetrating
+236,C([N+](C)(C)C)[C@@H](OC(N)=O)C,non-penetrating
+237,c1(c(cccc1)Br)C[N+](CC)(C)C,non-penetrating
+238,N12[C@](C3N(CCC3)C([C@@H]2CC(C)C)=O)(O[C@](C1=O)(NC([C@@H]1C=C2c3c4c(c(Br)[nH]c4ccc3)C[C@H]2[N@@](C1)C)=O)C(C)C)O,non-penetrating
+239,c12[C@]34[C@@]56[C@H]([N@@](CC7CC7)CC4)Cc2ccc(c1O[C@H]3[C@](OC)([C@H](C5)[C@](C(C)(C)C)(C)O)CC6)O,penetrating
+240,c1(C([C@@H](NC(C)(C)C)C)=O)cc(ccc1)Cl,penetrating
+241,O(S(C)(=O)=O)CCCCOS(C)(=O)=O,penetrating
+242,N12[C@@H]([C@@H](NC([C@H](c3ccccc3)C(=O)O)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C,penetrating
+243,N(C(NCCCl)=O)(CCCl)N=O,penetrating
+244,N12[C@H]([C@@H](NC([C@H](C=3CC=CCC3)N)=O)C1=O)SCC(=C2C(O)=O)C,non-penetrating
+245,C1([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)CCC([N+](=O)=[O-])C[CH+]1,penetrating
+246,c12c(nccc1N[C@@H](CCCN(CC)CC)C)cc(Cl)cc2,penetrating
+247,c12c(cc(Cl)c(c1)S(N)(=O)=O)N=CNS2(=O)=O,non-penetrating
+248,c1(c(cc(N)c(c1)Cl)OC)C(N[C@@H]1[C@H](C[N@@](CCCOc2ccc(F)cc2)CC1)OC)=O,penetrating
+249,n1(c2c(c(nc(n2)Cl)N)nc1)[C@@H]1O[C@H](CO)C(C1)O,penetrating
+250,C(c1ccccc1)([C+]1CCCCC1)(C(O[C@@H]1C2CC[N+](C1)(C)CC2)=O)O,non-penetrating
+251,n1(c2c(nc3c1cccc3)cc(Nc1ccc(Cl)cc1)c(\c2)=N/C(C)C)c1ccc(Cl)cc1,non-penetrating
+252,N1(c2c(CCc3c1cccc3)ccc(c2)Cl)CCCN(C)C,penetrating
+253,c12c3c([C@@H](NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC,non-penetrating
+254,c12c(oc(C(=O)O)cc2=O)cccc1[O-]CC(COc1c2c(oc(C(=O)O)cc2=O)ccc1)O,non-penetrating
+255,C1([C@@H](CON1)N)=O,penetrating
+256,[c-]12c(nc[n+]1COC(CO)CO)c(=[O-])[nH]c(n2)N,penetrating
+257,c12c(cc(Cl)c(c1)S(N)(=O)=O)NCNS2(=O)=O,non-penetrating
+258,C(NO)(N)=O,penetrating
+259,[N+]1([C@H]2CC(OC([C@H](c3ccccc3)CO)=O)C[C@@H]1CC2)(C(C)C)C,non-penetrating
+260,c1(C(NN)=O)ccncc1,penetrating
+261,c1([C@]2(O[C@H](COc3ccc(N4CCN(c5ccc(n6c(n([C@@H](CC)C)nc6)=O)cc5)CC4)cc3)CO2)Cn2cncn2)c(cc(Cl)cc1)Cl,non-penetrating
+262,C1([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)N)CO)[C@@H](C[C@@H]([C@H]1O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CN)N)N)O,non-penetrating
+263,c1([C@@]2(O[C@@H](COc3ccc(N4CCN(C(C)=O)CC4)cc3)CO2)Cn2ccnc2)c(cc(Cl)cc1)Cl,non-penetrating
+264,c1(cc(ccc1)[C@@H](C(O)=O)C)C(c1ccccc1)=O,penetrating
+265,n12c([C@H](C(O)=O)CC2)ccc1C(c1ccccc1)=O,non-penetrating
+266,c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2[C@@H](C)CO3)=O,penetrating
+267,O[C@@H]([C@@H]([C@@H](CO)O)O)[C@@H](CO)O,non-penetrating
+268,[C+](c1ccccc1)(c1ccccc1)(C(O[C@@H]1C[N+](CCC1)(C)C)=O)O,non-penetrating
+269,c1(cc(ccc1)O)[C@H]([C@H](C)N)O,non-penetrating
+270,c12c(ncc(n1)CN(c1ccc(C(N[C@@H](CCC(O)=O)C(O)=O)=O)cc1)C)nc(N)nc2N,non-penetrating
+271,c1(ccc(CCOC)cc1)OC[C@@H](CNC(C)C)O,penetrating
+272,n1(c(cnc1C)[N+](=O)=[O-])CCO,penetrating
+273,C1=2[C@H]([C@H]3[C@]([C@@](C#CC)(O)CC3)(C)C[C@@H]1c1ccc(N(C)C)cc1)CCC=1C2CCC(C1)=O,non-penetrating
+274,C1[C@@H]2[C@](C(=C3C(c4c(ccc(c4C[C@@H]13)N(C)C)O)=O)O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O,penetrating
+275,c1(C(NCCN2CCOCC2)=O)ccc(Cl)cc1,penetrating
+276,C1(c2c(Oc3c1cccc3)cccc2)C(OCC[N+](C(C)C)(C(C)C)C)=O,non-penetrating
+277,c1(cnccn1)C(N)=O,penetrating
+278,c1(OC(N(C)C)=O)c[n+](ccc1)C,penetrating
+279,c1(c2ccc(Cl)cc2)c(nc(N)nc1N)CC,penetrating
+280,c12c([C@H]([C@H]3[N@@]4C[C@H](C=C)[C@H](C3)CC4)O)ccnc1ccc(c2)OC,non-penetrating
+281,n1([C@@H]2O[C@H](CO)[C@H]([C@H]2O)O)nc(C(N)=O)cn1,penetrating
+282,C([C@@H](C[C@@H]([C@H](Cc1ccccc1)NC(OCc1cncs1)=O)O)NC([C@@H](NC(N(Cc1nc(C(C)C)sc1)C)=O)C(C)C)=O)c1ccccc1,non-penetrating
+283,C1[N@]([C@@H](C[C@@H]2CCCC[C@H]12)C(NC(C)(C)C)=O)C[C@H]([C@H](Cc1ccccc1)NC([C@@H](NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O,non-penetrating
+284,C(C(F)(F)F)(C(F)(F)F)OCF,penetrating
+285,C1(C(C(C(I)[C-](C1I)NC(C)=O)C(=O)O)I)NC(C)=O,non-penetrating
+286,c1([C@@H](CNC(C)C)O)ccc(NS(C)(=O)=O)cc1,penetrating
+287,n1([C@@H]2O[C@H](CO)C=C2)c([nH]c(=O)c(c1)C)=O,penetrating
+288,O([C@@H]1[C@]([C@H](C)O[C@H]1O[C@H]1[C@@H]([C@H]([C@H](NC(N)=[NH2])[C@H]([C@@H]1O)O)O)NC(N)=[NH2])(C=O)O)[C@H]1[C@H]([C@@H]([C@@H](O)[C@@H](O1)CO)O)NC,non-penetrating
+289,c1(S(Nc2ncccn2)(=O)=O)ccc(N)cc1,penetrating
+290,c1(S(Nc2c(c(C)no2)C)(=O)=O)ccc(N)cc1,penetrating
+291,c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1,penetrating
+292,c12c(c(c3CCCCc3n1)N)cccc2,penetrating
+293,C(=C(/c1ccccc1)CC)(\c1ccc(OCCN(C)C)cc1)c1ccccc1,penetrating
+294,c12C(c3ccccc3)=N[C@@H](O)C(N(c1ccc(c2)Cl)C)=O,penetrating
+295,N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O,penetrating
+296,c12c(c(n3Cc4c(c3c2)nc2ccc(c(c2c4)CN(C)C)O)=O)COC([C@@]1(CC)O)=O,penetrating
+297,n1([C@@H]2O[C@H](CO)CC2)c(nc(N)cc1)=O,penetrating
+298,c12c(noc1cccc2)CS(N)(=O)=O,penetrating
+299,C(=O)(O)[C@@H]1[C@@H]2O[C@@](C[C@H]1O)(O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]([C@H](C=CC=CC=CC=CC=CC=CC=C[C@@H](C2)O[C@@H]1[C@@H](O)[C@H](N)[C@H]([C@@H](O1)C)O)C)O,non-penetrating
+300,C(=O)N1c2c(NC[C@H]1CNc1ccc(cc1)C(N[C@@H](CCC(=O)[O-])C([O-])=O)=O)nc(nc2O)N,penetrating
+301,[N-]12[C@H](SCC(=C1C(=O)[O-])C[n+]1ccccc1)[C@@H](C2=O)CC(\C(c1csc(n1)N)=N/OC(C(=O)O)(C)C)=O,penetrating
+302,c1cccc(c1)C[C@H](C)N,penetrating
+303,Nc1c(F)cnc(n1)O,penetrating
+304,C1CCCC2(C1)O[C@H](CO2)CNC(N)=[NH2],non-penetrating
+305,O=C(N(CCCl)N=O)NC1CCCCC1,penetrating
+306,C(S([O-])(=O)=O)CS,non-penetrating
+307,O1[C@H]([C@H](NC(N(N=O)C)=O)[C@H]([C@@H]([C@H]1CO)O)O)O,non-penetrating
+308,O=C1[C@@H]2[C@H](c3c([C@@H]([C@H]2CO1)O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)O[C@H](OC2)c1cccs1)cc1c(c3)OCO1)c1cc(OC)c(c(c1)O)O,penetrating
+309,P(=S)(N1CC1)(N1CC1)N1CC1,penetrating
+310,c12cc3cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)Oc1c(cc([C@H]([C@H](C(N[C@H](C(N[C@H]3C(N[C@H]3C(N[C@@H]([C@@H](c4cc(c(O2)cc4)Cl)O)C(N[C@H](C(O)=O)c2cc(O)cc(O)c2c2cc3ccc2O)=O)=O)=O)=O)CC(N)=O)=O)NC([C@H](NC)CC(C)C)=O)O)cc1)Cl,non-penetrating
+311,n1cnc2c(c1N)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O,penetrating
+312,CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F,penetrating
+313,c1(NCCSCc2oc(cc2)CN(C)C)[nH]cc(c1N(=O)=O)Cc1ccccc1,penetrating
+314,c12c(C(N(Cc3n1cnc3c1noc(n1)C(CO)(CO)C)C)=O)c(ccc2)Cl,non-penetrating
+315,Cc1nc(sc1)\[NH]=C(\N)N,penetrating
+316,c12c(C(N(Cc3n1cnc3c1noc(n1)C(O)(C)C)C)=O)c(ccc2)Cl,non-penetrating
+317,C1C(CCN(C1)C(NC1CCCCC1)=S)c1c[nH]cn1,penetrating
+318,C([C@@](C(O)=O)(NN)C)c1cc(c(O)cc1)O,non-penetrating
+319,c1(ccc(O)c(c1)O)CCN,non-penetrating
+320,c1(c(ccc(c1)C[C@@H](C(O)=O)N)O)O,penetrating
+321,c12c(c(cc(n2)C(F)(F)F)[C@@H]([C@H]2CCCCN2)O)cccc1C(F)(F)F,penetrating
+322,c12c3c(N4CCN(C)CC4)c(F)c(c1c(ccn2[C@H](C)CO3)=O)C(O)=O,penetrating
+323,c1(ccc2C(=NC[C@@H](N(C)c2c1)CNC(c1ccc(cc1)C)=O)c1ccc(cc1)F)C,penetrating
+324,C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@H](CC2)C(CO)=O)C=O)C)=O,non-penetrating
+325,C[N@]1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c31,penetrating
+326,c1ccc2c(c1)n(c(n2)NC1CCN(CC1)CCc1ccc(cc1)OC)Cc1ccc(cc1)F,non-penetrating
+327,c1(cc(c(cc1)Cl)Cl)CC(N1CCCC[C@H]1CN1CCCC1)=O,penetrating
+328,c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](c2c(CC1)cccc2)CN1CCCC1)=O,penetrating
+329,c1(ccc(cc1)C(F)(F)F)CC(N1[C@@H](CCCC1)CN1CCCC1)=O,penetrating
+330,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)scc2)CN1CCCC1)=O,penetrating
+331,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)[nH]cn2)CN1CCCC1)=O,non-penetrating
+332,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)ccs2)CN1CCCC1)=O,penetrating
+333,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CC(CC1)(C)C)=O,penetrating
+334,CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1,non-penetrating
+335,c1c(ccc([C@@H](c2ccccc2)N2CCN(CC2)CCOCC(=O)O)c1)Cl,non-penetrating
+336,c1(c(cc2c(c1)n(cc(c2=O)C(O)=O)C1CC1)F)N1CCNCC1,non-penetrating
+337,C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@H]1O)([C@H](CC2)C(CO)=O)C)C)=O,non-penetrating
+338,C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(CO)=O)O)C)C)=O,non-penetrating
+339,c1cn(CCO)c(CC)c(O)c1=O,non-penetrating
+340,c1cn(CCCCO)c(CC)c(O)c1=O,non-penetrating
+341,c1cn(c(c(c1=O)O)C)C,penetrating
+342,c1cn(CC)c(c(c1=O)O)C,penetrating
+343,c1cn(CCCC)c(C)c(O)c1=O,penetrating
+344,c1cn(CCCCCC)c(C)c(O)c1=O,penetrating
+345,c1cn(CCCCC)c(C)c(O)c1=O,penetrating
+346,c1cn(CCCO)c(C)c(O)c1=O,non-penetrating
+347,c1cn(CC)c(CC)c(c1=O)O,penetrating
+348,C[C@]12c3c(C[C@H]([C@H]1C)[N@](CC2)CC1CC1)ccc(c3)O,penetrating
+349,CN1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)c1ccc(F)cc1,non-penetrating
+350,O(C(c1ccccc1)c1ccccc1)CCN(C)C,penetrating
+351,CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1,penetrating
+352,c1ccc([C@H](C[N@]2CC[C@H](C2)O)N(C(Cc2ccccc2N)=O)C)cc1,non-penetrating
+353,c1(c(cc2c(n1)n(cc(c2=O)C(O)=O)CC)F)N1CCNCC1,non-penetrating
+354,c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C,penetrating
+355,CN1CCN(CC1)c1c(F)cc2c(=O)c(cn(CCF)c2c1F)C(O)=O,non-penetrating
+356,OCCN1CCN(CC\C=C2/c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,penetrating
+357,C(=O)(O)c1c(NCc2ccco2)cc(c(c1)S(N)(=O)=O)Cl,non-penetrating
+358,c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CN(CC1)C(=O)C)=O,penetrating
+359,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)CN1CCCC1)=O,penetrating
+360,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OC)CN1CCCC1)=O,penetrating
+361,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OCC)CN1CCCC1)=O,penetrating
+362,c1(CC(N2[C@H](CN(CC2)C(=O)OCCC)CN2CCCC2)=O)cc(c(cc1)Cl)Cl,penetrating
+363,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)C[N@@]1C[C@@H](CC1)O)=O,penetrating
+364,c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](CN(C(=O)C)CC1)C[N@@]1C[C@H](O)CC1,non-penetrating
+365,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1,non-penetrating
+366,c1(ccc(cc1)SC)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O,non-penetrating
+367,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(cc(c1)F)F,non-penetrating
+368,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(ccc1)OC,non-penetrating
+369,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(N(=O)=O)cc1,non-penetrating
+370,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(OC)cc1,non-penetrating
+371,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)cc(ccc1)N(=O)=O,non-penetrating
+372,c1(ccccc1)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O,non-penetrating
+373,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc([S@](=O)C)cc1,non-penetrating
+374,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(S(=O)(=O)C)cc1,non-penetrating
+375,CC(C)[C@@H](N(C)C(=O)Cc1ccc(c(c1)Cl)Cl)CN1CCCC1,penetrating
+376,c1(ccccc1)[C@H](CN1CCCC1)N(C(=O)Cc1ccc(c(c1)Cl)Cl)C,penetrating
+377,CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc1cc(C)on1,non-penetrating
+378,c1cc2c(cc1O)[C@]13[C@@H]([C@@H](C2)[N@@](CC=C)CC3)CCCC1,penetrating
+379,CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c12,non-penetrating
+380,CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1,non-penetrating
+381,C1Cc2c(\C(c3c1cc(cc3)Cl)=C1/CCN(CC1)C(=O)OCC)nccc2,non-penetrating
+382,CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc1ncc(C)s1,non-penetrating
+383,c12[C@@]34[C@H]5[C@@H]([N@](CC=C)CC4)Cc2ccc(c1O[C@@H]3[C@@H](O)C=C5)O,penetrating
+384,c12[C@@]34[C@]5([C@@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@@H]3C(=O)CC5)O)O,penetrating
+385,c1(c(cc2c(c1)n(cc(c2=O)C(O)=O)CC)F)N1CCNCC1,non-penetrating
+386,CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1,non-penetrating
+387,c12c(Sc3c(N1CCCN1CCN(CC1)CCO)cc(cc3)Cl)cccc2,penetrating
+388,c1ccc2c(c1)C(=C(N(S2(=O)=O)C)C(Nc1ncccc1)=O)O,non-penetrating
+389,C1[C@H]2[C@H]([C@H]3[C@]([C@@H](C(C)=O)CC3)(C)C1)CCC=1[C@@]2(CCC(C1)=O)C,penetrating
+390,Oc1ccc2[nH]cc(CCCC[N@@]3CCC(=CC3)c3ccccc3)c2c1,penetrating
+391,c1ccc2N([C@H](CN3CCCC3)C)c3c(ccc(C(=O)NCCC)c3)Sc2c1,penetrating
+392,CN1CCN(CC1)c1c(F)cc2c(=O)c(cn3CCSc1c23)C(O)=O,non-penetrating
+393,CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1,non-penetrating
+394,c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](C[N@@](C)CC1)CN1CCCC1,penetrating
+395,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ccn2)=O,penetrating
+396,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[C@]2(CC1)NC(NC2=O)=O)CN1CCCC1)=O,non-penetrating
+397,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[C@]2(CC1)C(NC(N2)=O)=O)CN1CCCC1)=O,non-penetrating
+398,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2n(CC1)ccn2)=O,non-penetrating
+399,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ncn2)=O,penetrating
+400,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](C[N@@]2C[C@@H](CC2)O)C[N@](CC1)CCO)=O,non-penetrating
+401,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2c(CC1)[nH]cn2)=O,non-penetrating
+402,c1ccc2nc(c(c(C(N[C@@H](CC)c3ccccc3)=O)c2c1)O)c1ccccc1,penetrating
+403,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCCCN(C)C,penetrating
+404,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCC(O)=O,non-penetrating
+405,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(c3ccccc3)nc2cc1)OCCCC(O)=O,non-penetrating
+406,c1ccc2c(c(C(N[C@@H](CC)c3ccccc3)=O)c(OCCNC(Cc3c(cccc3)C(=O)O)=O)c(c3ccccc3)n2)c1,non-penetrating
+407,c1cc2c(c(OCCNC(Cc3ncccc3)=O)c(c3ccccc3)nc2cc1)C(N[C@@H](CC)c1ccccc1)=O,non-penetrating
+408,c1cc2c(c(c(c3ccccc3)nc2cc1)OCCNC([C@@H]1CCCN1)=O)C(=O)N[C@@H](CC)c1ccccc1,non-penetrating
+409,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)Cn1cncc1,non-penetrating
+410,c1(c(c(c2c(c1F)n(cc(c2=O)C(O)=O)C1CC1)N)F)N1C[C@@H](N[C@@H](C1)C)C,non-penetrating
+411,CCNCc1c(CSC)cnc(C)c1O,penetrating
+412,CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc1ccccn1,non-penetrating
+413,CC(C)(C)c1ccc(cc1)[C@H](O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1,non-penetrating
+414,C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)O)C)C)=O,penetrating
+415,C1CC[C@H]([C@@H](N(C(Cc2ccc(c(c2)Cl)Cl)=O)C)C1)N1CCCC1,penetrating
diff --git a/data/Blood_Brain_Barrier_Penetration-Human.json b/data/Blood_Brain_Barrier_Penetration-Human.json
new file mode 100644
index 0000000..6aa5942
--- /dev/null
+++ b/data/Blood_Brain_Barrier_Penetration-Human.json
@@ -0,0 +1 @@
+{"species":"Human","endpoint":"Blood Brain Barrier Penetration","source":"http://cheminformatics.org/datasets/li/bbp2.smi","qmrf":{"name":"QMRF 5.4. Toxicokinetics.Blood-brain barrier penetration","group":"QMRF 5. Toxicokinetics"}}
diff --git a/data/Carcinogenicity-Mouse.csv b/data/Carcinogenicity-Mouse.csv
new file mode 100644
index 0000000..7bf6ea9
--- /dev/null
+++ b/data/Carcinogenicity-Mouse.csv
@@ -0,0 +1,979 @@
+SID,SMILES,Carcinogenicity-Mouse
+48413127,C1=CC=C2C(=C1)C3=C(N2)N=C(C=C3)N,carcinogenic
+48413128,CC1=CC(=O)[N-]S(=O)(=O)O1.[K+],non-carcinogenic
+48413130,CC=NN(C)C=O,carcinogenic
+48413132,CC(=O)N,carcinogenic
+48413133,CC(=O)NC1=CC=C(C=C1)O,carcinogenic
+48413134,CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2,non-carcinogenic
+48413136,CC#N,non-carcinogenic
+48413138,CC(=O)OC(C=C)C1=CC2=C(C=C1)OCO2,non-carcinogenic
+48413139,CC(=O)NNC1=CC=C(C=C1)CO,carcinogenic
+48413140,CC(=O)NNC(=O)C1=CC=NC=C1,carcinogenic
+48413141,CC1=CC(=O)C(C(=O)O1)C(=O)C,non-carcinogenic
+48413142,CC(=O)NNC1=CC=CC=C1,carcinogenic
+48413145,CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2,carcinogenic
+48413147,CC(=O)NC1=CC=C(C=C1)CC(=O)O,non-carcinogenic
+48413149,C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,carcinogenic
+48413150,C=CC=O,non-carcinogenic
+48413156,C=CC#N,carcinogenic
+48413159,C(CCC(=O)N)CC(=O)N,non-carcinogenic
+48413160,C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N,carcinogenic
+48413162,COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1,non-carcinogenic
+48413163,COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1,carcinogenic
+48413166,CC(C)(C=NOC(=O)NC)SC,non-carcinogenic
+48413167,C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413172,C=CCCl,non-carcinogenic
+48413173,C=CCOCC1CO1,carcinogenic
+48413174,C=CCN=C=S,non-carcinogenic
+48413175,CC(C)CC(=O)OCC=C,carcinogenic
+48413177,C=CCNN.Cl,carcinogenic
+48413178,[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+],non-carcinogenic
+48413179,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3Br)Br)N,carcinogenic
+48413180,CCOC1=C(C=C(C=C1)NC(=O)C)N,carcinogenic
+48413181,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31.Cl,carcinogenic
+48413182,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31,carcinogenic
+48413184,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N,carcinogenic
+48413187,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)N,carcinogenic
+48413188,C1=C(OC(=C1)[N+](=O)[O-])C=CC2=NOC(=N2)N,carcinogenic
+48413189,C1=CC(=C(C=C1[N+](=O)[O-])N)O,non-carcinogenic
+48413190,C1=CC(=C(C=C1[N+](=O)[O-])O)N,non-carcinogenic
+48413191,C1=CC(=C(C=C1N)[N+](=O)[O-])O,non-carcinogenic
+48413192,C1=CC(=CC=C1C2=CSC(=N2)N)[N+](=O)[O-],carcinogenic
+48413193,C1=C(SC(=N1)N)[N+](=O)[O-],non-carcinogenic
+48413195,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N,carcinogenic
+48413196,CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C,non-carcinogenic
+48413198,C1=CC=C(C=C1)C2=CC=C(C=C2)N,carcinogenic
+48413200,C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)N,carcinogenic
+48413203,C1=NNC(=N1)N,carcinogenic
+48413204,C(CCCCCN)CCCCC(=O)O,non-carcinogenic
+48413205,[NH4+].[Cl-],non-carcinogenic
+48413207,[NH4+].[OH-],non-carcinogenic
+48413209,CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O,non-carcinogenic
+48413210,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O,non-carcinogenic
+48413213,CC=CC1=CC=C(C=C1)OC,non-carcinogenic
+48413215,C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O,non-carcinogenic
+48413216,C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,non-carcinogenic
+48413218,C1=CC=C(C=C1)N.Cl,non-carcinogenic
+48413219,COC1=CC=CC=C1N.Cl,carcinogenic
+48413220,COC1=CC=C(C=C1)N.Cl,non-carcinogenic
+48413221,C1=CC=C(C(=C1)C(=O)O)N,non-carcinogenic
+48413222,C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O,non-carcinogenic
+48413223,C12C(O[Sb]3OC(C(O[Sb](O1)OC2=O)C(=O)[O-])C(=O)O3)C(=O)[O-].O.O.O.[K+].[K+],non-carcinogenic
+48413224,CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,carcinogenic
+48413225,CN1CCC=C(C1)C(=O)OC.Cl,carcinogenic
+48413229,C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl,carcinogenic
+48413232,O1[As]2O[As]3O[As]1O[As](O2)O3,non-carcinogenic
+48413233,[O-][As]=O.[Na+],non-carcinogenic
+48413235,C(C(C1C(=C(C(=O)O1)O)O)O)O,non-carcinogenic
+48413237,CC(=O)OC1=CC=CC=C1C(=O)O,non-carcinogenic
+48413239,COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F,non-carcinogenic
+48413241,CCNC1=NC(=NC(=N1)Cl)NC(C)C,non-carcinogenic
+48413243,CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl,carcinogenic
+48413245,C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,carcinogenic
+48413248,CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],carcinogenic
+48413249,CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C,non-carcinogenic
+48413251,COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1,non-carcinogenic
+48413252,C1=CC=C(C=C1)N=NC2=CC=CC=C2,non-carcinogenic
+48413256,CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-],carcinogenic
+48413259,CC(=O)[O-].CC(=O)[O-].[Ba+2],non-carcinogenic
+48413260,O.O.[Cl-].[Cl-].[Ba+2],non-carcinogenic
+48413262,C1=CC(=CC=C1C(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O,non-carcinogenic
+48413263,C1=CC=C(C=C1)C=O,carcinogenic
+48413264,C1=CC=CC=C1,carcinogenic
+48413265,C1=CC=C(C=C1)[N+]#N.OS(=O)(=O)[O-],carcinogenic
+48413266,C1=CC=C(C=C1)S(=O)(=O)NNC(=S)N,non-carcinogenic
+48413267,C1=CC(=CC=C1C2=CC=C(C=C2)N)N,carcinogenic
+48413268,C1=CC(=CC=C1C2=CC=C(C=C2)N)N.Cl.Cl,carcinogenic
+48413269,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,carcinogenic
+48413270,C1=CC=C(C=C1)C(=O)[O-].[Na+],non-carcinogenic
+48413271,C1=CC=C2C(=C1)C=CO2,carcinogenic
+48413272,C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N,non-carcinogenic
+48413274,C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O,non-carcinogenic
+48413275,C1=CC(=O)C=CC1=O,carcinogenic
+48413276,C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3,non-carcinogenic
+48413277,C1=CC2=NNN=C2C=C1,non-carcinogenic
+48413278,C1=CC=C(C=C1)C(Cl)(Cl)Cl,carcinogenic
+48413279,C1=CC=C(C=C1)C(=O)NN,carcinogenic
+48413280,CC(=O)OCC1=CC=CC=C1,carcinogenic
+48413281,C1=CC=C(C=C1)CO,non-carcinogenic
+48413282,C1=CC=C(C=C1)CCl,carcinogenic
+48413283,C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O,carcinogenic
+48413286,C1=CC=C(C=C1)CNN.Cl.Cl,carcinogenic
+48413287,C1=CC=C(C=C1)C[N+]2=NOC(=C2CC(=O)N)[O-],carcinogenic
+48413288,[Be+2].[O-]S(=O)(=O)[O-],non-carcinogenic
+48413289,CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl,non-carcinogenic
+48413290,C1=CC=C(C=C1)C2=CC=CC=C2,non-carcinogenic
+48413291,CC(C)(CCCOC1=CC(=C(C=C1)OCCCC(C)(C)C(=O)O)C2=CC=CC=C2)C(=O)O,carcinogenic
+48413292,C1=CC=C(C=C1)C2=CC=CC=C2N.Cl,carcinogenic
+48413293,C(C(CO)(CBr)CBr)O,carcinogenic
+48413294,CC1CC(CC(C1)(OOC(C)(C)C)OOC(C)(C)C)(C)C,non-carcinogenic
+48413296,CC(CCl)OC(C)CCl,carcinogenic
+48413297,C(CCl)OCCCl,carcinogenic
+48413298,C(CCOCCl)COCCl,non-carcinogenic
+48413299,C(COCCl)OCCl,carcinogenic
+48413300,C(CCCOCCl)CCOCCl,non-carcinogenic
+48413301,C1=CC(=CC=C1COCCl)COCCl,carcinogenic
+48413302,C(OCCl)Cl,carcinogenic
+48413307,C(CO)N(CCO)C(=S)[S-].[K+],carcinogenic
+48413309,CN(C)C(=S)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C,non-carcinogenic
+48413311,CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,non-carcinogenic
+48413312,CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],non-carcinogenic
+48413313,C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)N)O.[Na+].[Na+],carcinogenic
+48413316,C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+].[Cu].[Cu],carcinogenic
+48413317,C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N,non-carcinogenic
+48413318,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48413319,C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
+48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],carcinogenic
+48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],carcinogenic
+48413322,C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO,non-carcinogenic
+48413324,B(O)(O)O,non-carcinogenic
+48413325,[O-]Br(=O)=O.[K+],carcinogenic
+48413326,C(C=O)Br,non-carcinogenic
+48413327,CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O,non-carcinogenic
+48413328,C(Cl)(Cl)Br,carcinogenic
+48413329,CCBr,carcinogenic
+48413330,C(CBr)O,carcinogenic
+48413333,C=CC=C,carcinogenic
+48413334,CCCCOCCO,carcinogenic
+48413335,CC(C)(C)O,carcinogenic
+48413336,CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2,non-carcinogenic
+48413337,CCCCCl,non-carcinogenic
+48413338,CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O,non-carcinogenic
+48413339,CCCCN(C=O)N,carcinogenic
+48413340,CCCCOC(=O)C1=CC=C(C=C1)O,non-carcinogenic
+48413346,CC(C)(C)C1=C(C=CC(=C1)OC)O,carcinogenic
+48413347,CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,carcinogenic
+48413348,CCCCN(CCCC)N,carcinogenic
+48413349,CCCCNN.Cl,carcinogenic
+48413350,CCCCNNCCCC.Cl.Cl,carcinogenic
+48413351,CC(C)(C)C1=C(C=CC(=C1)O)O,non-carcinogenic
+48413354,CCCCNC(=O)N,non-carcinogenic
+48413356,C1CC(=O)OC1,non-carcinogenic
+48413357,CC(=O)[O-].CC(=O)[O-].[Cd+2],non-carcinogenic
+48413358,[Cl-].[Cl-].[Cd+2],non-carcinogenic
+48413360,CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cd+2],non-carcinogenic
+48413361,[O-]S(=O)(=O)[O-].[Cd+2],non-carcinogenic
+48413362,O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2],non-carcinogenic
+48413363,C1=CC(=C(C=C1C=CC(=O)O)O)O,carcinogenic
+48413364,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,non-carcinogenic
+48413365,CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C,non-carcinogenic
+48413372,C1CCC(=O)NCC1,non-carcinogenic
+48413373,CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC,carcinogenic
+48413374,C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl,carcinogenic
+48413375,C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,carcinogenic
+48413376,C(=O)(N)NN.Cl,carcinogenic
+48413377,C1=CC=C(C=C1)NNC(=O)N,carcinogenic
+48413379,CNC(=O)OC1=CC=CC2=CC=CC=C21,non-carcinogenic
+48413380,C1=CC=C2C(=C1)C3=CC=CC=C3N2,carcinogenic
+48413381,CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C,non-carcinogenic
+48413382,C(Cl)(Cl)(Cl)Cl,carcinogenic
+48413384,CCC(CC)(C(=O)NC(=O)N)Br,non-carcinogenic
+48413385,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C,non-carcinogenic
+48413388,CC1=CCC(CC1=O)C(=C)C,non-carcinogenic
+48413390,C1=CC=C(C(=C1)O)O,carcinogenic
+48413392,CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C,non-carcinogenic
+48413394,CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,non-carcinogenic
+48413395,C(C(Cl)(Cl)Cl)(O)O,carcinogenic
+48413396,C1=C(C=C(C(=C1C(=O)O)Cl)N)Cl,carcinogenic
+48413397,C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,carcinogenic
+48413400,C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl,non-carcinogenic
+48413401,C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413402,C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O,carcinogenic
+48413403,CCC(CCC(C(CC(C(C(CCl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413404,CCCC(CCC(CCC(CCC(CCC(CCC(CCC(C)Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413405,[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]Cl.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],non-carcinogenic
+48413407,ClCl,non-carcinogenic
+48413408,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C,non-carcinogenic
+48413409,C1=CC(=CC=C1N)OC2=CC=C(C=C2)Cl,carcinogenic
+48413412,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl,non-carcinogenic
+48413413,CC(=C)CCl,carcinogenic
+48413413,CC(=C)CCl,carcinogenic
+48413415,C1=CC=C(C(=C1)[N+](=O)[O-])Cl,carcinogenic
+48413416,C1=CC(=CC=C1[N+](=O)[O-])Cl,carcinogenic
+48413417,C1=CC(=C(C=C1N)N)Cl,carcinogenic
+48413418,C1=CC(=C(C=C1Cl)N)N,carcinogenic
+48413419,C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O,non-carcinogenic
+48413420,CC(CCl)O,non-carcinogenic
+48413421,CC1=C(C=C(C=C1)N)Cl,non-carcinogenic
+48413422,CC1=C(C=C(C=C1)Cl)N,carcinogenic
+48413423,CC1=C(C=CC(=C1)Cl)N.Cl,carcinogenic
+48413425,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C,carcinogenic
+48413426,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)NCCO)Cl)C,carcinogenic
+48413427,C(C=O)Cl,carcinogenic
+48413428,C1=CC=C(C=C1)C(=O)CCl,non-carcinogenic
+48413429,CC(=O)NC1=CC=C(C=C1)C(=O)CCl,non-carcinogenic
+48413430,C1=CC(=CC=C1N)Cl,non-carcinogenic
+48413431,C1=CC(=CC=C1N)Cl.Cl,carcinogenic
+48413432,C1=CC=C(C(=C1)C=C(C#N)C#N)Cl,non-carcinogenic
+48413433,C1=CC=C(C=C1)Cl,non-carcinogenic
+48413434,CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O,carcinogenic
+48413435,C(Cl)(Br)Br,carcinogenic
+48413436,C(F)(F)Cl,non-carcinogenic
+48413437,CCCl,carcinogenic
+48413438,C[N+](C)(C)CCCl.[Cl-],non-carcinogenic
+48413441,C(Cl)(Cl)Cl,carcinogenic
+48413443,C1=CC=NC(=C1)CCl.Cl,non-carcinogenic
+48413444,C1=CC(=CN=C1)CCl.Cl,carcinogenic
+48413445,C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl,non-carcinogenic
+48413446,CN(C)C(=O)NC1=CC=C(C=C1)Cl,non-carcinogenic
+48413450,C([N+](=O)[O-])(Cl)(Cl)Cl,non-carcinogenic
+48413451,C=CC(=C)Cl,carcinogenic
+48413453,CC(C=O)Cl,carcinogenic
+48413454,CC=CCl,carcinogenic
+48413456,C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl,non-carcinogenic
+48413458,C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O,non-carcinogenic
+48413459,CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl,non-carcinogenic
+48413461,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O)CO.[Na+].[Na+],non-carcinogenic
+48413462,C[N+](C)(C)CCO.[Cl-],non-carcinogenic
+48413464,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3],non-carcinogenic
+48413465,C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O,carcinogenic
+48413466,CC1=C(N=CN1)CSCCNC(=NC)NC#N,non-carcinogenic
+48413467,C1=CC=C(C=C1)C=CC=O,non-carcinogenic
+48413468,C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N,carcinogenic
+48413469,CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl,carcinogenic
+48413470,CC(=CCCC(=CC=O)C)C,non-carcinogenic
+48413474,CC(C)(C(=O)O)OCC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,carcinogenic
+48413475,CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl,non-carcinogenic
+48413476,CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,non-carcinogenic
+48413477,C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N,non-carcinogenic
+48413479,O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Co+2],carcinogenic
+48413480,CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O,non-carcinogenic
+48413482,CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC(=CC=C3)O,non-carcinogenic
+48413483,CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC2=NNN=N2,carcinogenic
+48413484,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2],non-carcinogenic
+48413485,C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.[Cu],non-carcinogenic
+48413486,CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C,non-carcinogenic
+48413487,C1=CC=C2C(=C1)C=CC(=O)O2,carcinogenic
+48413488,CC1=C(C=CC(=C1)OC)N,non-carcinogenic
+48413489,CC1=CC(=C(C=C1)OC)N,carcinogenic
+48413491,C1=CC=C(C=C1)[N+](=N[O-])[O-].[NH4+],carcinogenic
+48413495,C1CCC(CC1)NS(=O)(=O)[O-].[Na+],carcinogenic
+48413496,CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO,carcinogenic
+48413498,C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O,non-carcinogenic
+48413499,C1CCC(=O)CC1,non-carcinogenic
+48413500,C1CCC(CC1)NSC2=NC3=CC=CC=C3S2,non-carcinogenic
+48413501,C1CCC(CC1)N.Cl,non-carcinogenic
+48413502,C1CCC(CC1)N.OS(=O)(=O)O,non-carcinogenic
+48413505,C1CNP(=O)(OC1)N(CCCl)CCCl,carcinogenic
+48413506,CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,non-carcinogenic
+48413507,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C,carcinogenic
+48413509,COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+],non-carcinogenic
+48413510,CN(C)N=NC1=C(NC=N1)C(=O)N,carcinogenic
+48413511,CN(C)NC(=O)CCC(=O)O,carcinogenic
+48413512,C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,non-carcinogenic
+48413513,C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,non-carcinogenic
+48413514,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,carcinogenic
+48413515,C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl,carcinogenic
+48413516,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,carcinogenic
+48413517,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,non-carcinogenic
+48413522,CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C,non-carcinogenic
+48413523,CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,non-carcinogenic
+48413524,CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO,non-carcinogenic
+48413532,CC(=O)NNC(=O)C,non-carcinogenic
+48413533,CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,carcinogenic
+48413534,C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C,non-carcinogenic
+48413535,C=CCN(CC=C)N,carcinogenic
+48413536,C=CCNNCC=C.Cl.Cl,carcinogenic
+48413539,C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48413540,COC1=C(C=C(C=C1)N)N.OS(=O)(=O)O,carcinogenic
+48413541,C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N,non-carcinogenic
+48413542,C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N)N,non-carcinogenic
+48413543,C1=CC(=C(C=C1N)N)O.Cl.Cl,carcinogenic
+48413544,CC1=C(C=C(C=C1)N)N,carcinogenic
+48413545,CC1=C(C=C(C=C1)N)N.Cl.Cl,carcinogenic
+48413546,CC1=C(C=CC=C1N)N.Cl.Cl,non-carcinogenic
+48413547,CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O,non-carcinogenic
+48413548,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,non-carcinogenic
+48413549,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,non-carcinogenic
+48413551,C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32,carcinogenic
+48413552,C1=CC=C2C(=C1)OC3=CC=CC=C3O2,non-carcinogenic
+48413555,C(C(CBr)Br)Cl,carcinogenic
+48413556,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogenic
+48413557,C(CBr)Br,carcinogenic
+48413558,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogenic
+48413561,CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C,non-carcinogenic
+48413562,CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl,carcinogenic
+48413563,C1COC(C(O1)Cl)Cl,non-carcinogenic
+48413565,C(=O)C(=C(C(=O)O)Cl)Cl,non-carcinogenic
+48413566,CC(=C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,non-carcinogenic
+48413567,C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl,non-carcinogenic
+48413568,C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],non-carcinogenic
+48413569,C1=C(C=C(C(=C1Cl)N)Cl)N,carcinogenic
+48413570,C(C(=O)O)(Cl)Cl,carcinogenic
+48413571,C(#CCl)Cl,carcinogenic
+48413572,C1=CC=C(C(=C1)Cl)Cl,non-carcinogenic
+48413573,C1=CC(=CC=C1Cl)Cl,carcinogenic
+48413575,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl,carcinogenic
+48413577,C(C=CCCl)Cl,carcinogenic
+48413578,C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl,non-carcinogenic
+48413579,C(F)(F)(Cl)Cl,non-carcinogenic
+48413580,C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl,non-carcinogenic
+48413581,CC(Cl)Cl,non-carcinogenic
+48413582,C(CCl)Cl,carcinogenic
+48413583,C1=CC(=C(C=C1Cl)Cl)O,non-carcinogenic
+48413584,CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,non-carcinogenic
+48413585,CC(C(=O)O)OC1=C(C=CC(=C1)Cl)Cl,non-carcinogenic
+48413586,C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,non-carcinogenic
+48413587,CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl,non-carcinogenic
+48413588,CCCCC(CC)COC(=O)COC1=C(C=C(C=C1)Cl)Cl,non-carcinogenic
+48413589,CC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl,non-carcinogenic
+48413590,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,non-carcinogenic
+48413591,C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl,non-carcinogenic
+48413592,CC(CCl)Cl,carcinogenic
+48413593,COP(=O)(OC)OC=C(Cl)Cl,carcinogenic
+48413595,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl,carcinogenic
+48413596,C1CCC(CC1)NC(=S)NC2CCCCC2,non-carcinogenic
+48413597,C1C2C3CC4C(C3C1C5C2O5)O4,non-carcinogenic
+48413598,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413599,C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6,non-carcinogenic
+48413601,CCOP(=O)(CC1CO1)OCC,non-carcinogenic
+48413603,CCN(CC)C(=O)C1=CC=CC(=C1)C,non-carcinogenic
+48413607,CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl,non-carcinogenic
+48413611,CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,carcinogenic
+48413612,CCNC(=S)NCC,non-carcinogenic
+48413614,C(=O)NNC=O,carcinogenic
+48413615,C1C2=CC=CC=C2C(=O)N3N1C(=O)C4=CC=CC=C4C3,carcinogenic
+48413616,C1C(O1)COC2=CC(=CC=C2)OCC3CO3,carcinogenic
+48413620,C1CC(=O)OC2=CC=CC=C21,carcinogenic
+48413621,CCCC1=CC2=C(C=C1)OCO2,carcinogenic
+48413622,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)O)O)N.Cl.Cl,carcinogenic
+48413624,CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C,carcinogenic
+48413627,CNC(=O)CSP(=S)(OC)OC,non-carcinogenic
+48413629,CC1CC(OC(O1)C)OC(=O)C,non-carcinogenic
+48413630,COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N,carcinogenic
+48413631,COC1=CC(=C(C=C1)N)OC.Cl,non-carcinogenic
+48413632,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,non-carcinogenic
+48413633,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N.Cl.Cl,carcinogenic
+48413641,CO[P+](=O)OC,non-carcinogenic
+48413642,COP(=O)(C)OC,non-carcinogenic
+48413643,COP(=O)(N1CCOCC1)OC,non-carcinogenic
+48413646,COC(=O)C1=CC=C(C=C1)C(=O)OC,non-carcinogenic
+48413647,CC(=O)N(C)C,non-carcinogenic
+48413648,CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl,non-carcinogenic
+48413649,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl,non-carcinogenic
+48413651,CC1=CC(=CC(=C1N(C)C)C)O,non-carcinogenic
+48413652,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C,non-carcinogenic
+48413653,CN(C)CCO,non-carcinogenic
+48413656,CN(C)C1=CC=CC=C1,non-carcinogenic
+48413657,C[As](=O)(C)O,non-carcinogenic
+48413659,CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C,carcinogenic
+48413660,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N.Cl.Cl,carcinogenic
+48413661,CN(C)C(=O)Cl,carcinogenic
+48413662,CNC.CN(C)C(=S)S,non-carcinogenic
+48413664,CN(C)C=O,non-carcinogenic
+48413665,CN(C)N,carcinogenic
+48413666,CNNC.Cl.Cl,carcinogenic
+48413670,CC(=CCl)C,carcinogenic
+48413672,CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=CC,non-carcinogenic
+48413673,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O,non-carcinogenic
+48413674,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[O-].[Na+],non-carcinogenic
+48413678,C1CN(CCN1N=O)N=O,carcinogenic
+48413681,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],carcinogenic
+48413681,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],carcinogenic
+48413684,C1COCCO1,carcinogenic
+48413685,CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC,non-carcinogenic
+48413686,C1CCN(CC1)C(=S)SSSSSSC(=S)N2CCCCC2,non-carcinogenic
+48413688,CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl,non-carcinogenic
+48413689,C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3,non-carcinogenic
+48413690,C1=CC=C(C=C1)C(C#N)C2=CC=CC=C2,non-carcinogenic
+48413691,C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2,non-carcinogenic
+48413692,C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3,carcinogenic
+48413694,CCC(O)OC(CC)O,non-carcinogenic
+48413695,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+],carcinogenic
+48413697,C(=S)(N)NNC(=S)N,non-carcinogenic
+48413700,CCCCCCCCCCCCN=C(N)N.CC(=O)O,non-carcinogenic
+48413704,CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O,carcinogenic
+48413705,CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O,carcinogenic
+48413708,C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+],non-carcinogenic
+48413709,CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl,non-carcinogenic
+48413713,CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O,non-carcinogenic
+48413715,C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
+48413716,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
+48413717,C(C(OC(F)F)(F)F)(F)Cl,non-carcinogenic
+48413718,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4,carcinogenic
+48413718,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4,carcinogenic
+48413720,CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O,non-carcinogenic
+48413721,C1C(O1)CCl,non-carcinogenic
+48413722,C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,non-carcinogenic
+48413724,CCC1CO1,non-carcinogenic
+48413725,C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+],non-carcinogenic
+48413726,CCCCCCCCCCCCCCCCCC(=O)[O-].CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O,non-carcinogenic
+48413727,C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4,non-carcinogenic
+48413728,CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O,non-carcinogenic
+48413729,CC12CCC3C(C1CCC2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl,carcinogenic
+48413730,COC1=CC=C(C=C1)CC=C,carcinogenic
+48413732,CCC1=NC=CC(=C1)C(=S)N,carcinogenic
+48413734,CCSCCC(C(=O)O)N,carcinogenic
+48413736,CCOC1=CC=CC=C1C(=O)N,carcinogenic
+48413738,CCOC(=O)C=C,carcinogenic
+48413739,CCO,non-carcinogenic
+48413742,CCOC(=O)CBr,non-carcinogenic
+48413744,CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl,non-carcinogenic
+48413745,CCN(C=O)N,carcinogenic
+48413747,CCN(C(=N)N[N+](=O)[O-])N=O,carcinogenic
+48413749,CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,non-carcinogenic
+48413751,CCC1=CC=CC=C1,carcinogenic
+48413752,C(CO)O,non-carcinogenic
+48413753,C1COS(=O)(=O)O1,non-carcinogenic
+48413754,C1CN1,carcinogenic
+48413755,C1CO1,carcinogenic
+48413756,C1CNC(=S)N1,carcinogenic
+48413757,C1CNC(=O)N1,non-carcinogenic
+48413758,C(CNC(=S)[S-])NC(=S)[S-].[Na+].[Na+],non-carcinogenic
+48413760,CCCCC(CC)CO,carcinogenic
+48413761,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,carcinogenic
+48413762,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,carcinogenic
+48413763,CCNN.Cl,carcinogenic
+48413768,CCS(=O)(=O)C1=CC=C(C2=CC=CC=C21)S(=O)(=O)N,carcinogenic
+48413769,CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C,non-carcinogenic
+48413770,CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O,non-carcinogenic
+48413771,CC1(C2CCC(O1)(CC2)C)C,non-carcinogenic
+48413772,COC1=C(C=CC(=C1)CC=C)O,non-carcinogenic
+48413774,CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+],non-carcinogenic
+48413775,CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC,non-carcinogenic
+48413776,CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,non-carcinogenic
+48413778,C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O.[Fe+3],non-carcinogenic
+48413779,CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3],non-carcinogenic
+48413780,CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C,carcinogenic
+48413781,CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,non-carcinogenic
+48413782,C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O,non-carcinogenic
+48413783,CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F,non-carcinogenic
+48413785,[F-].[Na+],non-carcinogenic
+48413786,C1=CC(=CC=C1C2=CC=C(C=C2)F)N,carcinogenic
+48413789,C1=C(C(=O)NC(=O)N1)F,carcinogenic
+48413790,CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl,non-carcinogenic
+48413792,C=O,carcinogenic
+48413795,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NNC=O,carcinogenic
+48413797,C(=O)NN,carcinogenic
+48413799,CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O,carcinogenic
+48413801,C1=COC=C1,carcinogenic
+48413802,C1=COC(=C1)C=O,carcinogenic
+48413803,C1=COC(=C1)CO,carcinogenic
+48413804,C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl,carcinogenic
+48413808,CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O,non-carcinogenic
+48413809,CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-],carcinogenic
+48413810,CC(=CCCC(=CCOC(=O)C)C)C,non-carcinogenic
+48413812,CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O,non-carcinogenic
+48413813,CC1=CC=CN2C1=NC3=C2N=C(C=C3)N,carcinogenic
+48413814,C1=CC2=NC3=C(N2C=C1)N=C(C=C3)N,carcinogenic
+48413815,C(CC(=O)O)C(C(=O)O)N,non-carcinogenic
+48413816,C1=CC(=CC=C1C(=O)O)NNC(=O)CCC(C(=O)O)N,carcinogenic
+48413817,C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N,non-carcinogenic
+48413818,C(CC=O)CC=O,non-carcinogenic
+48413823,C1C(O1)CO,carcinogenic
+48413825,C1COS(=O)O1,non-carcinogenic
+48413827,CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Na+].[Na+],non-carcinogenic
+48413828,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+],non-carcinogenic
+48413829,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48413830,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48413831,CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC,carcinogenic
+48413834,C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl,carcinogenic
+48413836,C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413839,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413845,C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl,non-carcinogenic
+48413846,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,carcinogenic
+48413847,C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl,non-carcinogenic
+48413848,CC=CC=CC=O,carcinogenic
+48413849,CN(C)C(=O)NC1CC2CC1C3C2CCC3,non-carcinogenic
+48413850,C1N2CN3CN1CN(C2)C3,non-carcinogenic
+48413853,CCCCCC=NN(C)C=O,carcinogenic
+48413854,CCCCCC(=O)N,carcinogenic
+48413855,CCCCCC,carcinogenic
+48413858,CCCCCCC1=C(C=C(C=C1)O)O,non-carcinogenic
+48413861,NN,carcinogenic
+48413862,NN.OS(=O)(=O)O,carcinogenic
+48413863,C1=CC(=CC=C1C2=CSC(=N2)NN)N,carcinogenic
+48413864,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NN,carcinogenic
+48413865,C1=CC(=CC=C1C2=CSC(=N2)NN)[N+](=O)[O-],carcinogenic
+48413867,C1=CC(=CC=C1C(=O)O)NN,non-carcinogenic
+48413868,C1=CC(=CC=C1C(=O)O)NN.Cl,carcinogenic
+48413869,C1=CC=C(C=C1)NNC2=CC=CC=C2,carcinogenic
+48413872,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,non-carcinogenic
+48413874,OO,carcinogenic
+48413875,C1=CC(=CC=C1O)O,carcinogenic
+48413876,C1=CC=C(C=C1)COC2=CC=C(C=C2)O,non-carcinogenic
+48413878,CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O,carcinogenic
+48413880,CCOC1=CC=C(C=C1)NC(=O)CC(C)O,carcinogenic
+48413882,COC1=CC=C(C=C1)C(C=C)O,carcinogenic
+48413885,C(CO)N(C(=O)N)N=O,carcinogenic
+48413887,C(CO)NN,carcinogenic
+48413889,C1=CC2=C(C(=C1)O)N=CC=C2,non-carcinogenic
+48413890,C=CC(C1=CC2=C(C=C1)OCO2)O,carcinogenic
+48413892,CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,carcinogenic
+48413893,C1=CN(N=C1NC(=NCC(F)(F)F)N)CCCCC(=O)N,carcinogenic
+48413894,CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cl,non-carcinogenic
+48413896,C1=CC=C2C(=C1)C=CN2,non-carcinogenic
+48413897,C1=CC=C2C(=C1)C(=CN2)CC(=O)O,non-carcinogenic
+48413900,CC(C1OCC(O1)CO)I,carcinogenic
+48413902,C(I)(I)I,non-carcinogenic
+48413904,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N,carcinogenic
+48413908,CC(=C)C,non-carcinogenic
+48413909,CC(C)COC(=O)C1=CC=C(C=C1)O,non-carcinogenic
+48413910,CC(C)CON=O,carcinogenic
+48413912,CC(C)C=O,non-carcinogenic
+48413913,C(C(F)(F)F)(OC(F)F)Cl,non-carcinogenic
+48413914,C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O,non-carcinogenic
+48413916,C1=CN=CC=C1C(=O)NN,carcinogenic
+48413917,C1=CN=CC=C1C(=O)N,non-carcinogenic
+48413918,C1=CN=CC=C1C(=O)O,non-carcinogenic
+48413919,COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)O,carcinogenic
+48413920,CC1=CC(=O)CC(C1)(C)C,non-carcinogenic
+48413921,C1CN(P(=O)(OC1)NCCCl)CCCl,carcinogenic
+48413922,CC(=C)C=C,carcinogenic
+48413923,CC(C)O,non-carcinogenic
+48413924,CC(C)OC1=CC=C(C=C1)NC2=CC=CC=C2,non-carcinogenic
+48413925,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,non-carcinogenic
+48413926,CC1=NN(C(=C1)OC(=O)N(C)C)C(C)C,non-carcinogenic
+48413927,CC(C)OC(=O)NC1=CC=CC=C1,non-carcinogenic
+48413928,CC=CC1=CC2=C(C=C1)OCO2,non-carcinogenic
+48413933,C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413935,C1=C(OC=C(C1=O)O)CO,carcinogenic
+48413937,CC(=O)[O-].CC(=O)[O-].[Pb+2],non-carcinogenic
+48413938,CC(=O)O[Pb]OC(=O)C.O.O.O.O.[Pb].[Pb],carcinogenic
+48413939,CN(C)C(=S)S[Pb]SC(=S)N(C)C,non-carcinogenic
+48413940,CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C,carcinogenic
+48413941,CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl,non-carcinogenic
+48413942,CC1=CCC(CC1)C(=C)C,non-carcinogenic
+48413943,CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,non-carcinogenic
+48413948,CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C,carcinogenic
+48413950,CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C.Cl.Cl.Cl,non-carcinogenic
+48413951,CC1=CC(=C2C(=C1O)C(=O)C34C5C6C(C3C(=O)C7=C(C8=C(C=C(C(=C8C(=O)C67C(C5O)C(=O)C4=C2O)O)C)O)O)O)O,carcinogenic
+48413952,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C,non-carcinogenic
+48413953,O.O.O.O.O.O.[Mg+2].[Cl-].[Cl-],non-carcinogenic
+48413954,CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC,non-carcinogenic
+48413955,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,non-carcinogenic
+48413956,C1=CC(=O)NNC1=O,non-carcinogenic
+48413957,C(=C[O-])C=O.[Na+],carcinogenic
+48413958,C(CNC(=S)[S-])NC(=S)[S-].[Mn+2],non-carcinogenic
+48413959,O.[O-]S(=O)(=O)[O-].[Mn+2],non-carcinogenic
+48413960,CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl,non-carcinogenic
+48413961,C(C(C(C(C(CO)O)O)O)O)O,non-carcinogenic
+48413963,CC1=CC2=C(NC3=CC=CC=C32)[NH+]=C1N.CC(=O)[O-],carcinogenic
+48413964,CC1=CC2=C(C=CC=N2)C3=C1N(C(=N3)N)C,carcinogenic
+48413965,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N,carcinogenic
+48413966,C1(=NC(=NC(=N1)N)N)N,non-carcinogenic
+48413968,C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl,carcinogenic
+48413969,CC1CCC(C(C1)O)C(C)C,non-carcinogenic
+48413971,C1=CC=C2C(=C1)NC(=S)S2,non-carcinogenic
+48413972,C1=CC=C2C(=C1)N=C(S2)[S-].C1=CC=C2C(=C1)N=C(S2)[S-].[Zn+2],non-carcinogenic
+48413975,[Cl-].[Cl-].[Hg+2],non-carcinogenic
+48413976,[Cl-].[Hg+],non-carcinogenic
+48413977,C[Hg]Cl,carcinogenic
+48413978,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC,non-carcinogenic
+48413980,CC(=C)C#N,non-carcinogenic
+48413984,COC1=NN(C(=O)S1)CSP(=S)(OC)OC,carcinogenic
+48413986,CSCCC(C(=O)O)N,non-carcinogenic
+48413987,CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,non-carcinogenic
+48413988,COC1=C(C=CC(=C1)N)N=NC2=CC=CC=C2,non-carcinogenic
+48413989,COC1=C(C=CC(=C1)N=NC2=CC=CC=C2)N,carcinogenic
+48413992,COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl,non-carcinogenic
+48413994,COC(C1=CC=CC=C1)C(=O)O,non-carcinogenic
+48413995,COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,non-carcinogenic
+48413997,CBr,non-carcinogenic
+48413998,CC(C)(C)OC,carcinogenic
+48413999,COC(=O)N,non-carcinogenic
+48414001,CC1=C(C=CC(=C1)Cl)OCC(=O)O,non-carcinogenic
+48414002,CC(C)(C(=O)OC)OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,carcinogenic
+48414003,CN1C=C(C(=O)C2=C1N=C(C=C2)C=CC3=CC=C(O3)[N+](=O)[O-])C(=O)[O-].[K+],carcinogenic
+48414006,CN(C=O)N,carcinogenic
+48414007,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O,non-carcinogenic
+48414010,CC(=C)C(=O)OC,non-carcinogenic
+48414011,COS(=O)(=O)C,carcinogenic
+48414012,CN(C(=N)N[N+](=O)[O-])N=O,carcinogenic
+48414013,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-],carcinogenic
+48414020,CCCCCCC(=O)C=CCCCCCCCCC(=O)OC,non-carcinogenic
+48414021,COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogenic
+48414022,CN1CCCC1=O,carcinogenic
+48414023,CNC1=NC=NC2=C1NC=N2,non-carcinogenic
+48414024,CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O,non-carcinogenic
+48414025,CC(C1=CC=CC=C1)O,non-carcinogenic
+48414026,CC(C)CC=NN(C)C=O,carcinogenic
+48414029,CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O,non-carcinogenic
+48414032,C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl,carcinogenic
+48414034,C(Cl)Cl,carcinogenic
+48414035,CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C,carcinogenic
+48414037,C1=CC(=CC=C1CC2=CC=C(C=C2)N)N.Cl.Cl,carcinogenic
+48414038,CCC(=NO)C,carcinogenic
+48414039,COC1=C(C=C(C=C1)CC=C)OC,carcinogenic
+48414042,CNN,carcinogenic
+48414043,CN[NH3+].OS(=O)(=O)[O-],carcinogenic
+48414045,CC1=NC=CN1,carcinogenic
+48414046,CC1=CC=CC2=CC=CC=C12,non-carcinogenic
+48414047,CC1=CC2=CC=CC=C2C=C1,non-carcinogenic
+48414051,CN(C1=NC=NC2=C1NC=N2)N=O,carcinogenic
+48414052,CN(C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)N=O,carcinogenic
+48414054,C=CC(=O)NCO,carcinogenic
+48414055,COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl,carcinogenic
+48414058,CC1=CC=C(C=C1)C=C,non-carcinogenic
+48414059,CC1=CC(=O)NC(=S)N1,non-carcinogenic
+48414061,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],non-carcinogenic
+48414062,CC1=NC=C(N1CCO)[N+](=O)[O-],carcinogenic
+48414063,CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,non-carcinogenic
+48414064,CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C,carcinogenic
+48414065,C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48414067,CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O,non-carcinogenic
+48414069,O=[Mo](=O)=O,carcinogenic
+48414070,CC(=O)NN,carcinogenic
+48414071,C(C(=O)O)Cl,non-carcinogenic
+48414073,C[As](=O)(O)O,non-carcinogenic
+48414076,C(CC(=O)[O-])C(C(=O)O)N.[Na+],non-carcinogenic
+48414077,C(CC(=O)O)C(C(=O)[O-])N.[Na+],non-carcinogenic
+48414083,CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O,non-carcinogenic
+48414084,C1=CC=C2C=CC=CC2=C1,carcinogenic
+48414085,C1=CC=C2C(=C1)C=CC=C2CC(=O)N,non-carcinogenic
+48414086,C1=CC=C2C(=C1)C=CC=C2CC(=O)O,non-carcinogenic
+48414087,C1=CC2=C(C=CC=C2N)C(=C1)N,carcinogenic
+48414088,C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl,non-carcinogenic
+48414089,C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)NC4=CC5=CC=CC=C5C=C4,non-carcinogenic
+48414090,C1=CC=C2C(=C1)C=CC=C2NC(=S)N,non-carcinogenic
+48414091,C1=CC=C2C(=C1)C=CC=C2N,carcinogenic
+48414092,C1=CC=C2C=C(C=CC2=C1)N,carcinogenic
+48414093,C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N,non-carcinogenic
+48414094,CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O,non-carcinogenic
+48414097,CC(=O)[O-].CC(=O)[O-].[Ni+2],non-carcinogenic
+48414098,CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2],non-carcinogenic
+48414099,O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2],non-carcinogenic
+48414100,C1=CC(=CN=C1)C(=O)N,non-carcinogenic
+48414102,CN1CCCC1C2=CN=CC=C2.Cl,non-carcinogenic
+48414103,C1=CC(=CN=C1)C(=O)O,non-carcinogenic
+48414104,C1=CC(=CN=C1)C(=O)NN,carcinogenic
+48414106,[O-][Nb](=O)=O.[Na+],non-carcinogenic
+48414107,CCNC(=O)NC1=NC=C(S1)[N+](=O)[O-],carcinogenic
+48414109,[N]=O,non-carcinogenic
+48414110,C(C(=O)O)N(CC(=O)O)CC(=O)O,carcinogenic
+48414111,C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+],non-carcinogenic
+48414112,N(=O)[O-].[Na+],non-carcinogenic
+48414113,CCOC1=C(C=C(C=C1)NC(=O)C)[N+](=O)[O-],carcinogenic
+48414114,COC1=C(C=C(C=C1)[N+](=O)[O-])N,carcinogenic
+48414115,C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N,carcinogenic
+48414118,C1=CC2=NC=C(N2C=C1)C3=CC=C(O3)[N+](=O)[O-],carcinogenic
+48414121,CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48414124,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC=O,carcinogenic
+48414126,CCC=C(CC)[N+](=O)[O-],carcinogenic
+48414127,C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O,non-carcinogenic
+48414128,C1=CC(=C(C=C1N)[N+](=O)[O-])N,carcinogenic
+48414129,C1=CC(=C(C=C1[N+](=O)[O-])N)N,non-carcinogenic
+48414130,CC1=C(C=C(C=C1)[N+](=O)[O-])N,carcinogenic
+48414131,C1CC2=CC=C(C3=CC=CC1=C23)[N+](=O)[O-],carcinogenic
+48414132,C1=CC(=CC=C1N)[N+](=O)[O-],non-carcinogenic
+48414133,COC1=CC=CC=C1[N+](=O)[O-],carcinogenic
+48414134,C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O,non-carcinogenic
+48414135,C1=CC=C(C=C1)[N+](=O)[O-],carcinogenic
+48414136,C1=CC2=C(C=C1[N+](=O)[O-])NC=N2,carcinogenic
+48414137,C1=CC(=CC=C1C(=O)O)[N+](=O)[O-],non-carcinogenic
+48414141,C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl,carcinogenic
+48414143,C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48414148,C[N+](=O)[O-],carcinogenic
+48414149,C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-],non-carcinogenic
+48414153,C(C[N+](=O)[O-])C(=O)O,non-carcinogenic
+48414177,CN(C(=O)N)N=O,carcinogenic
+48414195,CN(C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3)N=O,non-carcinogenic
+48414196,CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O,non-carcinogenic
+48414197,CCCCN(CCCC)N=O,carcinogenic
+48414200,CN(C)N=O,carcinogenic
+48414201,C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O,non-carcinogenic
+48414202,C1=CC=C(C=C1)NC2=CC=C(C=C2)N=O,carcinogenic
+48414211,C1CCCN(CC1)N=O,carcinogenic
+48414226,COC(=O)C(C1CCCCN1N=O)C2=CC=CC=C2,non-carcinogenic
+48414233,C1CCN(CC1)N=O,carcinogenic
+48414235,C1CCN(C1)N=O,carcinogenic
+48414239,CC1=CC=CC=C1[N+](=O)[O-],carcinogenic
+48414240,CC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogenic
+48414241,[N-]=[N+]=O,non-carcinogenic
+48414242,CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO,non-carcinogenic
+48414243,C1=C(C(=C(C(=C1Br)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br,carcinogenic
+48414244,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4,non-carcinogenic
+48414246,CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C,carcinogenic
+48414247,C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2,non-carcinogenic
+48414248,CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl,carcinogenic
+48414249,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl,non-carcinogenic
+48414255,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,non-carcinogenic
+48414256,C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-].[Na+],non-carcinogenic
+48414257,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
+48414259,CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C,non-carcinogenic
+48414261,CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C,non-carcinogenic
+48414262,CNC(=O)ON=C(C(=O)N(C)C)SC,non-carcinogenic
+48414263,C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,carcinogenic
+48414265,CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O,non-carcinogenic
+48414269,CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl,non-carcinogenic
+48414270,C1=CC(=CC=C1N)OC2=CC=C(C=C2)N,carcinogenic
+48414272,C1COCCN1SC2=NC3=CC=CC=C3S2,non-carcinogenic
+48414274,CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl,non-carcinogenic
+48414275,[O-][O+]=O,carcinogenic
+48414277,CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogenic
+48414279,CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+],non-carcinogenic
+48414280,COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,carcinogenic
+48414281,C(C(Cl)(Cl)Cl)(Cl)Cl,carcinogenic
+48414282,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],carcinogenic
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,non-carcinogenic
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,non-carcinogenic
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,non-carcinogenic
+48414286,C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-],non-carcinogenic
+48414287,CCCCC=NN(C)C=O,carcinogenic
+48414289,CCCCCNN.Cl,carcinogenic
+48414293,CCOC1=CC=C(C=C1)NC(=O)C,carcinogenic
+48414295,C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl,carcinogenic
+48414296,CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C,carcinogenic
+48414298,C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl,non-carcinogenic
+48414299,CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,carcinogenic
+48414300,CCC1(C(=O)NC(=NC1=O)[O-])C2=CC=CC=C2.[Na+],carcinogenic
+48414301,C1=CC=C(C=C1)O,non-carcinogenic
+48414302,C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,carcinogenic
+48414303,C1=CC=C2C(=C1)NC3=CC=CC=C3S2,non-carcinogenic
+48414304,CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl,carcinogenic
+48414306,C1=CC=C(C=C1)N=C=S,non-carcinogenic
+48414307,CC1=NN(C(=O)C1)C2=CC=CC=C2,non-carcinogenic
+48414308,C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2,non-carcinogenic
+48414309,C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl,non-carcinogenic
+48414310,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,carcinogenic
+48414311,C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2,non-carcinogenic
+48414312,C1=CC=C(C=C1)NC(=S)N,non-carcinogenic
+48414313,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O,non-carcinogenic
+48414314,CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,carcinogenic
+48414315,C1=CC(=CC(=C1)N)N,non-carcinogenic
+48414317,C1=CC(=CC(=C1)N)N.Cl.Cl,non-carcinogenic
+48414318,C1=CC=C(C(=C1)N)N.Cl.Cl,carcinogenic
+48414319,C1=CC(=CC=C1N)N.Cl.Cl,non-carcinogenic
+48414320,CNCC(C1=CC(=CC=C1)O)O.Cl,non-carcinogenic
+48414322,C1=CC=C(C=C1)CCNN.OS(=O)(=O)O,carcinogenic
+48414325,C1=CC=C(C=C1)NN,non-carcinogenic
+48414326,C1=CC=C(C=C1)NN.Cl,carcinogenic
+48414327,CC(CC1=CC=CC=C1)NN.Cl,non-carcinogenic
+48414328,CC(=O)O[Hg]C1=CC=CC=C1,non-carcinogenic
+48414329,C1=CC=C(C=C1)C2=CC=CC=C2O,non-carcinogenic
+48414330,C1=CC=C(C=C1)C2=CC=C(C=C2)O,non-carcinogenic
+48414331,C1=CC=C(C=C1)C2=CC=CC=C2[O-].[Na+],non-carcinogenic
+48414333,CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N.Cl,carcinogenic
+48414334,CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)O)O,carcinogenic
+48414335,CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl,non-carcinogenic
+48414337,C1=CC=C(C(=C1)C(=O)N)C(=O)N,non-carcinogenic
+48414338,C1=CC=C2C(=C1)C(=O)OC2=O,non-carcinogenic
+48414339,C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N,non-carcinogenic
+48414340,CC(CN(C)C1=NN=C(C=C1)NN)O.Cl.Cl,non-carcinogenic
+48414345,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,carcinogenic
+48414345,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,carcinogenic
+48414347,CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2,carcinogenic
+48414348,CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl,non-carcinogenic
+48414350,CC1(COC1=O)C,non-carcinogenic
+48414352,C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br,carcinogenic
+48414355,CCCCCCCCCC1=CC=C(C=C1)OCCOCCO,non-carcinogenic
+48414356,CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO,non-carcinogenic
+48414357,C=CC1=CC=CC=[N+]1[O-],non-carcinogenic
+48414361,CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O,non-carcinogenic
+48414363,C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4,non-carcinogenic
+48414367,CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C,non-carcinogenic
+48414369,CC1=CC=CC=C1OCC(CNCCN2C=C(C(=O)NC2=O)C)O.Cl,non-carcinogenic
+48414370,CCC1(C(=O)NCNC1=O)C2=CC=CC=C2,carcinogenic
+48414371,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O,carcinogenic
+48414373,CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl,carcinogenic
+48414375,CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl,non-carcinogenic
+48414376,CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O,non-carcinogenic
+48414377,CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O.Cl,non-carcinogenic
+48414379,CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C,non-carcinogenic
+48414380,C1COC1=O,carcinogenic
+48414381,CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl,non-carcinogenic
+48414382,CCCCN(CC)C(=O)SCCC,non-carcinogenic
+48414383,CCCN(C=O)N,carcinogenic
+48414384,CCCOC(=O)C1=CC(=C(C(=C1)O)O)O,non-carcinogenic
+48414385,CCCOC(=O)C1C(CC2=CC3=C(C=C2C1C(=O)OCCC)OCO3)C,non-carcinogenic
+48414388,CC=C,non-carcinogenic
+48414390,CC(COC(C)(C)C)O,carcinogenic
+48414391,CC1CO1,carcinogenic
+48414392,CCCNN.Cl,carcinogenic
+48414393,CCCC1=CC(=O)NC(=S)N1,carcinogenic
+48414394,CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=CC=C3,non-carcinogenic
+48414399,C1=CN=C(C=N1)C(=O)N,non-carcinogenic
+48414400,C1=CC=NC=C1,carcinogenic
+48414401,CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O,non-carcinogenic
+48414402,CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl,non-carcinogenic
+48414403,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,non-carcinogenic
+48414406,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl,non-carcinogenic
+48414407,C1=CC(=CC=C1NO)N=O,non-carcinogenic
+48414408,CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl,non-carcinogenic
+48414410,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
+48414411,CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)[N+](=O)[O-],carcinogenic
+48414412,COC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O,non-carcinogenic
+48414413,CC1=CC(=C(C=C1)N=NC2=C3C=C(C=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic
+48414414,CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Ba+2],non-carcinogenic
+48414418,C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414419,CC1=CC(=C(C=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)[O-])O)S(=O)(=O)[O-])C.[Na+].[Na+],non-carcinogenic
+48414421,C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO,non-carcinogenic
+48414422,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,carcinogenic
+48414423,C1=CC(=CC(=C1)O)O,non-carcinogenic
+48414424,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,non-carcinogenic
+48414426,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C,non-carcinogenic
+48414428,CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.Cl,non-carcinogenic
+48414429,CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O,carcinogenic
+48414430,CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)C,carcinogenic
+48414431,CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3,carcinogenic
+48414433,C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl,carcinogenic
+48414434,CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC,non-carcinogenic
+48414437,C1=CC=C2C(=C1)C(=O)NS2(=O)=O,non-carcinogenic
+48414439,C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+],non-carcinogenic
+48414440,C=CCC1=CC2=C(C=C1)OCO2,carcinogenic
+48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O,carcinogenic
+48414443,CC1=CCCC(=CC=C(C(CC(=CCC1)C)O)C(C)C)C,non-carcinogenic
+48414444,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br,non-carcinogenic
+48414446,[Se],non-carcinogenic
+48414447,CCN(CC)C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,carcinogenic
+48414448,CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C,non-carcinogenic
+48414449,O=[Se]=O,non-carcinogenic
+48414450,S=[Se],carcinogenic
+48414452,CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl,non-carcinogenic
+48414453,C1OC2=C(O1)C=C(C=C2)O,carcinogenic
+48414454,CCNC1=NC(=NC(=N1)Cl)NCC,non-carcinogenic
+48414455,C(=O)(O)[O-].[Na+],non-carcinogenic
+48414456,C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)[O-])[O-])Cl)Cl.[Na+].[Na+],non-carcinogenic
+48414457,[Na+].[Cl-],non-carcinogenic
+48414458,[O-]Cl=O.[Na+],non-carcinogenic
+48414460,CCN(CC)C(=S)[S-].O.O.O.[Na+],non-carcinogenic
+48414461,[O-]Cl.[Na+],non-carcinogenic
+48414463,CC=CC=CC(=O)O,non-carcinogenic
+48414464,CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl,non-carcinogenic
+48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O,carcinogenic
+48414469,CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,carcinogenic
+48414470,CC1(C(=C)C2(C(C1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl)C,carcinogenic
+48414471,C=CC1=CC=CC=C1,carcinogenic
+48414472,C1=CC=C(C=C1)C=C[N+](=O)[O-],non-carcinogenic
+48414473,C1C(O1)C2=CC=CC=C2,carcinogenic
+48414474,C1CC(=O)OC1=O,non-carcinogenic
+48414475,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O,non-carcinogenic
+48414476,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O,non-carcinogenic
+48414477,CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C,non-carcinogenic
+48414478,CCN(CC)C(=S)SCC(=C)Cl,carcinogenic
+48414479,CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C,carcinogenic
+48414480,[O-]S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414481,CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N,non-carcinogenic
+48414482,[O-]S(=O)S(=O)(=O)[O-].[K+].[K+],non-carcinogenic
+48414483,C1C=CCS1(=O)=O,non-carcinogenic
+48414488,CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C,carcinogenic
+48414490,CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O,non-carcinogenic
+48414491,CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,carcinogenic
+48414495,C1CC(OC1)N2C=C(C(=O)NC2=O)F,non-carcinogenic
+48414496,C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
+48414497,C(C=CCl)Cl,carcinogenic
+48414497,C(C=CCl)Cl,carcinogenic
+48414499,CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3,non-carcinogenic
+48414501,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N.Cl.Cl.Cl.Cl,carcinogenic
+48414502,COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl,non-carcinogenic
+48414503,C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl,non-carcinogenic
+48414504,C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl,carcinogenic
+48414505,C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl,non-carcinogenic
+48414506,C(C(Cl)(Cl)Cl)Cl,carcinogenic
+48414507,C(C(Cl)Cl)(Cl)Cl,carcinogenic
+48414508,C(=C(Cl)Cl)(Cl)Cl,carcinogenic
+48414509,COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl,carcinogenic
+48414510,CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl,non-carcinogenic
+48414511,CCN(CC)C(=S)SSC(=S)N(CC)CC,non-carcinogenic
+48414512,C1(=C(C(=C(C(=C1F)F)F)N)F)N.Cl.Cl,carcinogenic
+48414513,C(C(F)(F)F)F,non-carcinogenic
+48414514,C(=C(F)F)(F)F,carcinogenic
+48414516,CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O,non-carcinogenic
+48414517,C1CCOC1,carcinogenic
+48414519,C(O)[P+](CO)(CO)CO.[Cl-],non-carcinogenic
+48414520,C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-],non-carcinogenic
+48414521,CN(C)C(=S)SSC(=S)N(C)C,non-carcinogenic
+48414522,CN(C)C(=S)SC(=S)N(C)C,non-carcinogenic
+48414523,C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],carcinogenic
+48414525,CN1C2=C(C(=O)N(C1=O)C)NC=N2,non-carcinogenic
+48414526,C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3,non-carcinogenic
+48414528,C1CN1P(=S)(N2CC2)N3CC3,carcinogenic
+48414529,CC(=S)N,carcinogenic
+48414530,CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O,non-carcinogenic
+48414531,C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl,non-carcinogenic
+48414533,C1=CC(=CC=C1N)SC2=CC=C(C=C2)N,carcinogenic
+48414535,C(=S)(N)NN,non-carcinogenic
+48414536,C1=CNC(=S)NC1=O,carcinogenic
+48414537,C(=S)(N)N,non-carcinogenic
+48414538,CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O,non-carcinogenic
+48414539,CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl,non-carcinogenic
+48414540,[Cl-].[Cl-].[Sn+2],non-carcinogenic
+48414541,O=[Ti]=O,non-carcinogenic
+48414542,C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O.O=[Ti].[K+].[K+],non-carcinogenic
+48414546,CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O,carcinogenic
+48414547,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2,non-carcinogenic
+48414548,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,non-carcinogenic
+48414549,CC1=CC=CC=C1,non-carcinogenic
+48414550,CC1=C(C=C(C=C1)N=C=O)N=C=O,carcinogenic
+48414552,CC1=CC(=CC=C1)N.Cl,carcinogenic
+48414553,CC1=CC=CC=C1N.Cl,carcinogenic
+48414554,CC1=CC=C(C=C1)N.Cl,carcinogenic
+48414555,CC1=CC=C(C=C1)NC(=O)N,carcinogenic
+48414557,C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl,carcinogenic
+48414561,C1=CC(=CC=C1N)OC2=CC(=C(C=C2)N)N,carcinogenic
+48414562,C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N,carcinogenic
+48414563,C(Br)(Br)Br,non-carcinogenic
+48414564,CCCCOP(=O)(OCCCC)OCCCC,carcinogenic
+48414566,C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl)[N+](=O)[O-],non-carcinogenic
+48414568,C(=O)(C(Cl)(Cl)Cl)O,carcinogenic
+48414569,C1=C(C=C(C(=C1Cl)N)Cl)Cl,carcinogenic
+48414570,C(C(Cl)Cl)Cl,carcinogenic
+48414571,CC(Cl)(Cl)Cl,non-carcinogenic
+48414572,C(=C(Cl)Cl)Cl,carcinogenic
+48414572,C(=C(Cl)Cl)Cl,carcinogenic
+48414574,C(F)(Cl)(Cl)Cl,non-carcinogenic
+48414575,C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl,carcinogenic
+48414576,C1=C(C=C(C(=C1Cl)O)Cl)Cl,carcinogenic
+48414577,CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl,non-carcinogenic
+48414578,C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O,non-carcinogenic
+48414580,C(C(CCl)Cl)Cl,carcinogenic
+48414581,CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C,non-carcinogenic
+48414582,C(CO)N(CCO)CCO,carcinogenic
+48414584,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC(=O)C(F)(F)F,carcinogenic
+48414585,CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],carcinogenic
+48414588,CC1=CC(=C(C=C1C)N)C,carcinogenic
+48414589,CC1=CC(=C(C=C1C)N)C.Cl,carcinogenic
+48414590,CC1=CC(=C(C(=C1)C)N)C.Cl,carcinogenic
+48414593,COP(=O)(OC)OC,carcinogenic
+48414594,CNC(=S)N(C)C,non-carcinogenic
+48414595,CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-],carcinogenic
+48414598,CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,non-carcinogenic
+48414599,C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O,non-carcinogenic
+48414600,CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl,non-carcinogenic
+48414601,C(CCl)OP(=O)(OCCCl)OCCCl,carcinogenic
+48414602,C(C(COCCl)OCCl)OCCl,carcinogenic
+48414603,C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br,carcinogenic
+48414605,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,carcinogenic
+48414608,CC1=C2C(=C(N=C1N)C)C3=CC=CC=C3N2.CC(=O)O,carcinogenic
+48414609,CC1=C2C3=CC=CC=C3NC2=CC(=N1)N.CC(=O)O,carcinogenic
+48414611,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogenic
+48414614,COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O,non-carcinogenic
+48414615,CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.CC(C(=O)O)O,non-carcinogenic
+48414616,C1=CNC(=O)NC1=O,carcinogenic
+48414618,C(=O)(N)N,non-carcinogenic
+48414619,CCOC(=O)N,carcinogenic
+48414620,[O-]S(=O)(=O)[O-].O=[V+2],non-carcinogenic
+48414521,CN(C)C(=S)SSC(=S)N(C)C,non-carcinogenic
+48414623,CC(=O)OC=C,carcinogenic
+48414625,C=COC(=O)N,carcinogenic
+48414626,C=CCl,carcinogenic
+48414627,C=CF,carcinogenic
+48414628,CC1=CC(=CC=C1)C=C,non-carcinogenic
+48414629,C=CC1CCC=CC1,carcinogenic
+48414630,C=C(Cl)Cl,carcinogenic
+48414633,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+],non-carcinogenic
+48414634,C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO,non-carcinogenic
+48414635,CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl.Cl,non-carcinogenic
+48414637,CC1=C(C(=CC=C1)OCC(CNC(C)(C)C)O)C.Cl,non-carcinogenic
+48414640,CC1=CC(=CC=C1)C,non-carcinogenic
+48414641,CC1=CC(=C(C=C1)N)C.Cl,carcinogenic
+48414642,CC1=CC(=C(C=C1)C)N.Cl,carcinogenic
+48414643,CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C,carcinogenic
+48414644,CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl,non-carcinogenic
+48414645,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl,non-carcinogenic
+48414646,CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl,non-carcinogenic
+48414647,C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O,carcinogenic
+48414648,C1=CC(=CC=C1N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],non-carcinogenic
+48414649,C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414650,CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O,non-carcinogenic
+48414651,C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO,non-carcinogenic
+48414653,CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1,carcinogenic
+48414655,CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2],non-carcinogenic
+48414656,CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2],non-carcinogenic
+48414657,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],non-carcinogenic
+48414658,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],non-carcinogenic
+48414659,[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Zr+4],non-carcinogenic
diff --git a/data/Carcinogenicity-Mouse.json b/data/Carcinogenicity-Mouse.json
new file mode 100644
index 0000000..eb68854
--- /dev/null
+++ b/data/Carcinogenicity-Mouse.json
@@ -0,0 +1 @@
+{"species":"Mouse","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1199","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Ignoring CID 345512/ SMILES CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '345512', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3000603/ SMILES C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '3000603', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]}
diff --git a/data/Carcinogenicity-Mouse_(TD50).csv b/data/Carcinogenicity-Mouse_(TD50).csv
new file mode 100644
index 0000000..155f281
--- /dev/null
+++ b/data/Carcinogenicity-Mouse_(TD50).csv
@@ -0,0 +1,436 @@
+SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day])
+48413127,C1=CC=C2C(=C1)C3=C(N2)N=C(C=C3)N,0.5654310959658013
+48413130,CC=NN(C)C=O,1.6003262785189618
+48413132,CC(=O)N,-1.7075701760979363
+48413133,CC(=O)NC1=CC=C(C=C1)O,-1.0293837776852097
+48413139,CC(=O)NNC1=CC=C(C=C1)CO,-0.12710479836480765
+48413140,CC(=O)NNC(=O)C1=CC=NC=C1,-0.2648178230095365
+48413142,CC(=O)NNC1=CC=CC=C1,0.4672456210075022
+48413145,CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2,1.4685210829577449
+48413149,C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,0.4089353929735008
+48413156,C=CC#N,0.9244530386074693
+48413160,C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N,0.27736607746618774
+48413167,C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,2.4584207560534193
+48413173,C=CCOCC1CO1,-0.2013971243204515
+48413175,CC(C)CC(=O)OCC=C,0.3545777306509081
+48413177,C=CCNN.Cl,0.5016894462103995
+48413179,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3Br)Br)N,-0.09691001300805642
+48413180,CCOC1=C(C=C(C=C1)NC(=O)C)N,-1.0293837776852097
+48413181,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31.Cl,0.8068754016455384
+48413184,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N,0.13489602535887207
+48413187,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)N,1.4282911681913124
+48413188,C1=C(OC(=C1)[N+](=O)[O-])C=CC2=NOC(=N2)N,0.29756946355447467
+48413192,C1=CC(=CC=C1C2=CSC(=N2)N)[N+](=O)[O-],1.3467874862246563
+48413195,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N,-0.7267272090265723
+48413198,C1=CC=C(C=C1)C2=CC=C(C=C2)N,1.9065783148377649
+48413200,C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)N,1.6363880201078558
+48413203,C1=NNC(=N1)N,0.5214335044061567
+48413219,COC1=CC=CC=C1N.Cl,-0.7817553746524689
+48413224,CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,0.32605800136591223
+48413225,CN1CCC=C(C1)C(=O)OC.Cl,0.6861327796308466
+48413243,CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl,0.6861327796308466
+48413245,C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,3.4989407377822483
+48413248,CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],1.4921441283041692
+48413256,CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-],-0.04532297878665747
+48413263,C1=CC=C(C=C1)C=O,-1.146128035678238
+48413264,C1=CC=CC=C1,0.0034883278458213473
+48413265,C1=CC=C(C=C1)[N+]#N.OS(=O)(=O)[O-],1.1475200063631437
+48413267,C1=CC(=CC=C1C2=CC=C(C=C2)N)N,0.9665762445130504
+48413268,C1=CC(=CC=C1C2=CC=C(C=C2)N)N.Cl.Cl,1.1157712303673961
+48413269,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,1.8601209135987635
+48413271,C1=CC=C2C(=C1)C=CO2,0.6736641390712486
+48413275,C1=CC(=O)C=CC1=O,1.3288271572849168
+48413278,C1=CC=C(C=C1)C(Cl)(Cl)Cl,2.692503962086787
+48413279,C1=CC=C(C=C1)C(=O)NN,1.1524273408578878
+48413280,CC(=O)OCC1=CC=CC=C1,-0.9818186071706636
+48413282,C1=CC=C(C=C1)CCl,0.3133637307377066
+48413283,C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O,-0.7902851640332417
+48413286,C1=CC=C(C=C1)CNN.Cl.Cl,0.3595185630295782
+48413287,C1=CC=C(C=C1)C[N+]2=NOC(=C2CC(=O)N)[O-],1.359518563029578
+48413291,CC(C)(CCCOC1=CC(=C(C=C1)OCCCC(C)(C)C(=O)O)C2=CC=CC=C2)C(=O)O,0.9030899869919435
+48413292,C1=CC=C(C=C1)C2=CC=CC=C2N.Cl,-0.7363965022766424
+48413293,C(C(CO)(CBr)CBr)O,0.2814983111327258
+48413296,CC(CCl)OC(C)CCl,-0.04921802267018165
+48413297,C(CCl)OCCCl,1.087246696328677
+48413299,C(COCCl)OCCl,1.5361070110140926
+48413301,C1=CC(=CC=C1COCCl)COCCl,1.8794260687941502
+48413302,C(OCCl)Cl,2.8013429130455774
+48413307,C(CO)N(CCO)C(=S)[S-].[K+],0.7644715530924511
+48413313,C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)N)O.[Na+].[Na+],1.0381045263321496
+48413316,C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+].[Cu].[Cu],0.10347378251044466
+48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],0.4710832997223452
+48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],0.4710832997223452
+48413325,[O-]Br(=O)=O.[K+],0.4921441283041691
+48413328,C(Cl)(Cl)Br,0.5361070110140927
+48413329,CCBr,-0.6910814921229684
+48413330,C(CBr)O,0.21538270736712464
+48413333,C=CC=C,0.5900668766687054
+48413334,CCCCOCCO,-1.1613680022349748
+48413335,CC(C)(C)O,-2.469822015978163
+48413339,CCCCN(C=O)N,0.7798919119599449
+48413346,CC(C)(C)C1=C(C=CC(=C1)OC)O,-1.4871383754771865
+48413347,CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,-0.4712917110589386
+48413348,CCCCN(CCCC)N,0.5044556624535516
+48413349,CCCCNN.Cl,1.012780770091995
+48413350,CCCCNNCCCC.Cl.Cl,0.6716203965612623
+48413363,C1=CC(=C(C=C1C=CC(=O)O)O)O,-1.4345689040341987
+48413373,CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC,0.2620126736665692
+48413374,C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl,0.2924298239020636
+48413375,C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,-0.8463371121298052
+48413376,C(=O)(N)NN.Cl,-0.3010299956639812
+48413377,C1=CC=C(C=C1)NNC(=O)N,-0.03742649794062367
+48413380,C1=CC=C2C(=C1)C3=CC=CC=C3N2,0.008330992620051499
+48413382,C(Cl)(Cl)(Cl)Cl,0.6615435063953952
+48413390,C1=CC=C(C(=C1)O)O,-0.3463529744506387
+48413395,C(C(Cl)(Cl)Cl)(O)O,0.2189630613788682
+48413396,C1=C(C=C(C(=C1C(=O)O)Cl)N)Cl,-1.404833716619938
+48413397,C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,3.359518563029578
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diff --git a/data/Carcinogenicity-Mouse_(TD50).json b/data/Carcinogenicity-Mouse_(TD50).json
new file mode 100644
index 0000000..0dae472
--- /dev/null
+++ b/data/Carcinogenicity-Mouse_(TD50).json
@@ -0,0 +1 @@
+{"species":"Mouse (TD50)","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1199","unit":"mmol/kg-bw/day","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Ignoring CID 11074431/ SMILES CC1=CC(=O)[N-]S(=O)(=O)O1.[K+], because PubChem activity is ''.","Ignoring CID 1989/ SMILES CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6342/ SMILES CC#N, because PubChem activity is ''.","Ignoring CID 36868/ SMILES CC(=O)OC(C=C)C1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 122903/ SMILES CC1=CC(=O)C(C(=O)O1)C(=O)C, because PubChem activity is ''.","Ignoring CID 2018/ SMILES CC(=O)NC1=CC=C(C=C1)CC(=O)O, because PubChem activity is ''.","Ignoring CID 7847/ SMILES C=CC=O, because PubChem activity is ''.","Ignoring CID 345512/ SMILES CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C, because PubChem activity is ''.","Ignoring CID 12364/ SMILES C(CCC(=O)N)CC(=O)N, because PubChem activity is ''.","Ignoring CID 14403/ SMILES COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1, because PubChem activity is ''.","Ignoring CID 14421/ SMILES COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1, because PubChem activity is ''.","Ignoring CID 9570071/ SMILES CC(C)(C=NOC(=O)NC)SC, because PubChem activity is ''.","Ignoring CID 7850/ SMILES C=CCCl, because PubChem activity is ''.","Ignoring CID 5971/ SMILES C=CCN=C=S, because PubChem activity is ''.","Ignoring CID 24856/ SMILES [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+], because PubChem activity is ''.","Ignoring CID 8588/ SMILES CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31, because PubChem activity is ''.","Ignoring CID 3613389/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)O, because PubChem activity is ''.","Ignoring CID 4984721/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])O)N, because PubChem activity is ''.","Ignoring CID 3417419/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 8486/ SMILES C1=C(SC(=N1)N)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7340/ SMILES CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C, because PubChem activity is ''.","Ignoring CID 17083/ SMILES C(CCCCCN)CCCCC(=O)O, because PubChem activity is ''.","Ignoring CID 25517/ SMILES [NH4+].[Cl-], because PubChem activity is ''.","Ignoring CID 14923/ SMILES [NH4+].[OH-], because PubChem activity is ''.","Ignoring CID 6055/ SMILES CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 23565/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O, because PubChem activity is ''.","Ignoring CID 1549040/ SMILES CC=CC1=CC=C(C=C1)OC, because PubChem activity is ''.","Ignoring CID 7057995/ SMILES C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O, because PubChem activity is ''.","Ignoring CID 7541/ SMILES C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 8870/ SMILES C1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 2734956/ SMILES COC1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 227/ SMILES C1=CC=C(C(=C1)C(=O)O)N, because PubChem activity is ''.","Ignoring CID 6780/ SMILES C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O, because PubChem activity is ''.","Ignoring CID 16682736/ SMILES C12C(O[Sb]3OC(C(O[Sb](O1)OC2=O)C(=O)[O-])C(=O)O3)C(=O)[O-].O.O.O.[K+].[K+], because PubChem activity is ''.","Ignoring CID 40470/ SMILES C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 518605/ SMILES O1[As]2O[As]3O[As]1O[As](O2)O3, because PubChem activity is ''.","Ignoring CID 443495/ SMILES [O-][As]=O.[Na+], because PubChem activity is ''.","Ignoring CID 54670067/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)O, because PubChem activity is ''.","Ignoring CID 2244/ SMILES CC(=O)OC1=CC=CC=C1C(=O)O, because PubChem activity is ''.","Ignoring CID 2247/ SMILES COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F, because PubChem activity is ''.","Ignoring CID 2256/ SMILES CCNC1=NC(=NC(=N1)Cl)NC(C)C, because PubChem activity is ''.","Ignoring CID 65948/ SMILES CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C, because PubChem activity is ''.","Ignoring CID 2268/ SMILES COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1, because PubChem activity is ''.","Ignoring CID 2272/ SMILES C1=CC=C(C=C1)N=NC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 10980/ SMILES CC(=O)[O-].CC(=O)[O-].[Ba+2], because PubChem activity is ''.","Ignoring CID 5284346/ SMILES O.O.[Cl-].[Cl-].[Ba+2], because PubChem activity is ''.","Ignoring CID 127824/ SMILES C1=CC(=CC=C1C(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 3706633/ SMILES C1=CC=C(C=C1)S(=O)(=O)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 517055/ SMILES C1=CC=C(C=C1)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 7064/ SMILES C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N, because PubChem activity is ''.","Ignoring CID 8400/ SMILES C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 8447/ SMILES C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3, because PubChem activity is ''.","Ignoring CID 7220/ SMILES C1=CC2=NNN=C2C=C1, because PubChem activity is ''.","Could not retrieve SMILES for CID '11074431', all entries are ignored.","Could not retrieve SMILES for CID '1989', all entries are ignored.","Could not retrieve SMILES for CID '6342', all entries are ignored.","Could not retrieve SMILES for CID '36868', all entries are ignored.","Could not retrieve SMILES for CID '122903', all entries are ignored.","Could not retrieve SMILES for CID '2018', all entries are ignored.","Could not retrieve SMILES for CID '7847', all entries are ignored.","Could not retrieve SMILES for CID '345512', all entries are ignored.","Could not retrieve SMILES for CID '12364', all entries are ignored.","Could not retrieve SMILES for CID '14403', all entries are ignored.","Could not retrieve SMILES for CID '14421', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '9570071', all entries are ignored.","Could not retrieve SMILES for CID '7850', all entries are ignored.","Could not retrieve SMILES for CID '5971', all entries are ignored.","Could not retrieve SMILES for CID '24856', all entries are ignored.","Could not retrieve SMILES for CID '8588', all entries are ignored.","Could not retrieve SMILES for CID '3613389', all entries are ignored.","Could not retrieve SMILES for CID '4984721', all entries are ignored.","Could not retrieve SMILES for CID '3417419', all entries are ignored.","Could not retrieve SMILES for CID '8486', all entries are ignored.","Could not retrieve SMILES for CID '7340', all entries are ignored.","Could not retrieve SMILES for CID '17083', all entries are ignored.","Could not retrieve SMILES for CID '25517', all entries are ignored.","Could not retrieve SMILES for CID '14923', all entries are ignored.","Could not retrieve SMILES for CID '6055', all entries are ignored.","Could not retrieve SMILES for CID '23565', all entries are ignored.","Could not retrieve SMILES for CID '1549040', all entries are ignored.","Could not retrieve SMILES for CID '7057995', all entries are ignored.","Could not retrieve SMILES for CID '7541', all entries are ignored.","Could not retrieve SMILES for CID '8870', all entries are ignored.","Could not retrieve SMILES for CID '2734956', all entries are ignored.","Could not retrieve SMILES for CID '227', all entries are ignored.","Could not retrieve SMILES for CID '6780', all entries are ignored.","Could not retrieve SMILES for CID '16682736', all entries are ignored.","Could not retrieve SMILES for CID '40470', all entries are ignored.","Could not retrieve SMILES for CID '518605', all entries are ignored.","Could not retrieve SMILES for CID '443495', all entries are ignored.","Could not retrieve SMILES for CID '54670067', all entries are ignored.","Could not retrieve SMILES for CID '2244', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2247', all entries are ignored.","Could not retrieve SMILES for CID '2256', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '65948', all entries are ignored.","Could not retrieve SMILES for CID '2268', all entries are ignored.","Could not retrieve SMILES for CID '2272', all entries are ignored.","Could not retrieve SMILES for CID '10980', all entries are ignored.","Could not retrieve SMILES for CID '5284346', all entries are ignored.","Could not retrieve SMILES for CID '127824', all entries are ignored.","Could not retrieve SMILES for CID '3706633', all entries are ignored.","Could not retrieve SMILES for CID '517055', all entries are ignored.","Could not retrieve SMILES for CID '7064', all entries are ignored.","Could not retrieve SMILES for CID '8400', all entries are ignored.","Could not retrieve SMILES for CID '8447', all entries are ignored.","Could not retrieve SMILES for CID '7220', all entries are ignored.","Ignoring CID 244/ SMILES C1=CC=C(C=C1)CO, because PubChem activity is ''.","Ignoring CID 26077/ SMILES [Be+2].[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5281872/ SMILES CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl, because PubChem activity is ''.","Ignoring CID 7095/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 93038/ SMILES CC1CC(CC(C1)(OOC(C)(C)C)OOC(C)(C)C)(C)C, because PubChem activity is ''.","Ignoring CID 99518/ SMILES C(CCOCCl)COCCl, because PubChem activity is ''.","Ignoring CID 3085116/ SMILES C(CCCOCCl)CCOCCl, because PubChem activity is ''.","Ignoring CID 560564/ SMILES CN(C)C(=S)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 6623/ SMILES CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 17293/ SMILES CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 17190/ SMILES C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N, because PubChem activity is ''.","Ignoring CID 19700/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 2723854/ SMILES C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 36383/ SMILES C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 7628/ SMILES B(O)(O)O, because PubChem activity is ''.","Ignoring CID 105131/ SMILES C(C=O)Br, because PubChem activity is ''.","Ignoring CID 31100/ SMILES CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 2347/ SMILES CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 8005/ SMILES CCCCCl, because PubChem activity is ''.","Ignoring CID 6950/ SMILES CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 7184/ SMILES CCCCOC(=O)C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 16043/ SMILES CC(C)(C)C1=C(C=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 11595/ SMILES CCCCNC(=O)N, because PubChem activity is ''.","Ignoring CID 7302/ SMILES C1CC(=O)OC1, because PubChem activity is ''.","Ignoring CID 10986/ SMILES CC(=O)[O-].CC(=O)[O-].[Cd+2], because PubChem activity is ''.","Ignoring CID 24633/ SMILES [Cl-].[Cl-].[Cd+2], because PubChem activity is ''.","Ignoring CID 5284357/ SMILES CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cd+2], because PubChem activity is ''.","Ignoring CID 24962/ SMILES [O-]S(=O)(=O)[O-].[Cd+2], because PubChem activity is ''.","Ignoring CID 16211218/ SMILES O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2], because PubChem activity is ''.","Ignoring CID 2519/ SMILES CN1C=NC2=C1C(=O)N(C(=O)N2C)C, because PubChem activity is ''.","Ignoring CID 5280793/ SMILES CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C, because PubChem activity is ''.","Ignoring CID 7768/ SMILES C1CCC(=O)NCC1, because PubChem activity is ''.","Ignoring CID 6129/ SMILES CNC(=O)OC1=CC=CC2=CC=CC=C21, because PubChem activity is ''.","Ignoring CID 2566/ SMILES CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C, because PubChem activity is ''.","Ignoring CID 6488/ SMILES CCC(CC)(C(=O)NC(=O)N)Br, because PubChem activity is ''.","Ignoring CID 5280489/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C, because PubChem activity is ''.","Ignoring CID 16724/ SMILES CC1=CCC(CC1=O)C(=C)C, because PubChem activity is ''.","Ignoring CID 2663/ SMILES CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C, because PubChem activity is ''.","Ignoring CID 10133/ SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C, because PubChem activity is ''.","Ignoring CID 8371/ SMILES C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284361/ SMILES CCC(CCC(C(CC(C(C(CCl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 61532/ SMILES [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]Cl.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 24526/ SMILES ClCl, because PubChem activity is ''.","Ignoring CID 9324/ SMILES CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 6/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 22584/ SMILES C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '244', all entries are ignored.","Could not retrieve SMILES for CID '26077', all entries are ignored.","Could not retrieve SMILES for CID '5281872', all entries are ignored.","Could not retrieve SMILES for CID '7095', all entries are ignored.","Could not retrieve SMILES for CID '93038', all entries are ignored.","Could not retrieve SMILES for CID '99518', all entries are ignored.","Could not retrieve SMILES for CID '3085116', all entries are ignored.","Could not retrieve SMILES for CID '560564', all entries are ignored.","Could not retrieve SMILES for CID '6623', all entries are ignored.","Could not retrieve SMILES for CID '17293', all entries are ignored.","Could not retrieve SMILES for CID '17190', all entries are ignored.","Could not retrieve SMILES for CID '19700', all entries are ignored.","Could not retrieve SMILES for CID '2723854', all entries are ignored.","Could not retrieve SMILES for CID '36383', all entries are ignored.","Could not retrieve SMILES for CID '7628', all entries are ignored.","Could not retrieve SMILES for CID '105131', all entries are ignored.","Could not retrieve SMILES for CID '31100', all entries are ignored.","Could not retrieve SMILES for CID '2347', all entries are ignored.","Could not retrieve SMILES for CID '8005', all entries are ignored.","Could not retrieve SMILES for CID '6950', all entries are ignored.","Could not retrieve SMILES for CID '7184', all entries are ignored.","Could not retrieve SMILES for CID '16043', all entries are ignored.","Could not retrieve SMILES for CID '11595', all entries are ignored.","Could not retrieve SMILES for CID '7302', all entries are ignored.","Could not retrieve SMILES for CID '10986', all entries are ignored.","Could not retrieve SMILES for CID '24633', all entries are ignored.","Could not retrieve SMILES for CID '5284357', all entries are ignored.","Could not retrieve SMILES for CID '24962', all entries are ignored.","Could not retrieve SMILES for CID '16211218', all entries are ignored.","Could not retrieve SMILES for CID '2519', all entries are ignored.","Could not retrieve SMILES for CID '5280793', all entries are ignored.","Could not retrieve SMILES for CID '7768', all entries are ignored.","Could not retrieve SMILES for CID '6129', all entries are ignored.","Could not retrieve SMILES for CID '2566', all entries are ignored.","Could not retrieve SMILES for CID '6488', all entries are ignored.","Could not retrieve SMILES for CID '5280489', all entries are ignored.","Could not retrieve SMILES for CID '16724', all entries are ignored.","Could not retrieve SMILES for CID '2663', all entries are ignored.","Could not retrieve SMILES for CID '10133', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '8371', all entries are ignored.","Could not retrieve SMILES for CID '5284361', all entries are ignored.","Could not retrieve SMILES for CID '61532', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24526', all entries are ignored.","Could not retrieve SMILES for CID '9324', all entries are ignored.","Could not retrieve SMILES for CID '6', all entries are ignored.","Could not retrieve SMILES for CID '22584', all entries are ignored.","Ignoring CID 31370/ SMILES CC(CCl)O, because PubChem activity is ''.","Ignoring CID 7255/ SMILES CC1=C(C=C(C=C1)N)Cl, because PubChem activity is ''.","Ignoring CID 10757/ SMILES C1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 8805/ SMILES CC(=O)NC1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 7812/ SMILES C1=CC(=CC=C1N)Cl, because PubChem activity is ''.","Ignoring CID 17604/ SMILES C1=CC=C(C(=C1)C=C(C#N)C#N)Cl, because PubChem activity is ''.","Ignoring CID 7964/ SMILES C1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6372/ SMILES C(F)(F)Cl, because PubChem activity is ''.","Ignoring CID 13836/ SMILES C[N+](C)(C)CCCl.[Cl-], because PubChem activity is ''.","Ignoring CID 23392/ SMILES C1=CC=NC(=C1)CCl.Cl, because PubChem activity is ''.","Ignoring CID 6635/ SMILES C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 8800/ SMILES CN(C)C(=O)NC1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6423/ SMILES C([N+](=O)[O-])(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 15910/ SMILES C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl, because PubChem activity is ''.","Ignoring CID 5284366/ SMILES C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 2727/ SMILES CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6536776/ SMILES C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O)CO.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 6209/ SMILES C[N+](C)(C)CCO.[Cl-], because PubChem activity is ''.","Ignoring CID 14012/ SMILES CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3], because PubChem activity is ''.","Ignoring CID 2756/ SMILES CC1=C(N=CN1)CSCCNC(=NC)NC#N, because PubChem activity is ''.","Ignoring CID 637511/ SMILES C1=CC=C(C=C1)C=CC=O, because PubChem activity is ''.","Ignoring CID 638011/ SMILES CC(=CCCC(=CC=O)C)C, because PubChem activity is ''.","Ignoring CID 2796/ SMILES CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 3033832/ SMILES CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 14992/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N, because PubChem activity is ''.","Ignoring CID 5284371/ SMILES CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O, because PubChem activity is ''.","Ignoring CID 63257/ SMILES CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC(=CC=C3)O, because PubChem activity is ''.","Ignoring CID 472181/ SMILES CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2], because PubChem activity is ''.","Ignoring CID 4403158/ SMILES C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.[Cu], because PubChem activity is ''.","Ignoring CID 2871/ SMILES CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C, because PubChem activity is ''.","Ignoring CID 7610/ SMILES CC1=C(C=CC(=C1)OC)N, because PubChem activity is ''.","Ignoring CID 444041/ SMILES C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O, because PubChem activity is ''.","Ignoring CID 7967/ SMILES C1CCC(=O)CC1, because PubChem activity is ''.","Ignoring CID 7232/ SMILES C1CCC(CC1)NSC2=NC3=CC=CC=C3S2, because PubChem activity is ''.","Ignoring CID 2723770/ SMILES C1CCC(CC1)N.Cl, because PubChem activity is ''.","Ignoring CID 88275/ SMILES C1CCC(CC1)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 5284373/ SMILES CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C, because PubChem activity is ''.","Ignoring CID 23665583/ SMILES COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+], because PubChem activity is ''.","Ignoring CID 2955/ SMILES C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 4211/ SMILES C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 14410/ SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br, because PubChem activity is ''.","Ignoring CID 12594/ SMILES CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C, because PubChem activity is ''.","Ignoring CID 40585/ SMILES CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C, because PubChem activity is ''.","Ignoring CID 6321385/ SMILES CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO, because PubChem activity is ''.","Ignoring CID 72884/ SMILES CC(=O)NNC(=O)C, because PubChem activity is ''.","Ignoring CID 8560/ SMILES C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C, because PubChem activity is ''.","Ignoring CID 5284377/ SMILES C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 10855/ SMILES C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 69917/ SMILES C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N)N, because PubChem activity is ''.","Ignoring CID 27324/ SMILES CC1=C(C=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 22856/ SMILES CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 3016/ SMILES CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 3017/ SMILES CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C, because PubChem activity is ''.","Ignoring CID 9216/ SMILES C1=CC=C2C(=C1)OC3=CC=CC=C3O2, because PubChem activity is ''.","Could not retrieve SMILES for CID '31370', all entries are ignored.","Could not retrieve SMILES for CID '7255', all entries are ignored.","Could not retrieve SMILES for CID '10757', all entries are ignored.","Could not retrieve SMILES for CID '8805', all entries are ignored.","Could not retrieve SMILES for CID '7812', all entries are ignored.","Could not retrieve SMILES for CID '17604', all entries are ignored.","Could not retrieve SMILES for CID '7964', all entries are ignored.","Could not retrieve SMILES for CID '6372', all entries are ignored.","Could not retrieve SMILES for CID '13836', all entries are ignored.","Could not retrieve SMILES for CID '23392', all entries are ignored.","Could not retrieve SMILES for CID '6635', all entries are ignored.","Could not retrieve SMILES for CID '8800', all entries are ignored.","Could not retrieve SMILES for CID '6423', all entries are ignored.","Could not retrieve SMILES for CID '15910', all entries are ignored.","Could not retrieve SMILES for CID '5284366', all entries are ignored.","Could not retrieve SMILES for CID '2727', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6536776', all entries are ignored.","Could not retrieve SMILES for CID '6209', all entries are ignored.","Could not retrieve SMILES for CID '14012', all entries are ignored.","Could not retrieve SMILES for CID '2756', all entries are ignored.","Could not retrieve SMILES for CID '637511', all entries are ignored.","Could not retrieve SMILES for CID '638011', all entries are ignored.","Could not retrieve SMILES for CID '2796', all entries are ignored.","Could not retrieve SMILES for CID '3033832', all entries are ignored.","Could not retrieve SMILES for CID '14992', all entries are ignored.","Could not retrieve SMILES for CID '5284371', all entries are ignored.","Could not retrieve SMILES for CID '63257', all entries are ignored.","Could not retrieve SMILES for CID '472181', all entries are ignored.","Could not retrieve SMILES for CID '4403158', all entries are ignored.","Could not retrieve SMILES for CID '2871', all entries are ignored.","Could not retrieve SMILES for CID '7610', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '444041', all entries are ignored.","Could not retrieve SMILES for CID '7967', all entries are ignored.","Could not retrieve SMILES for CID '7232', all entries are ignored.","Could not retrieve SMILES for CID '2723770', all entries are ignored.","Could not retrieve SMILES for CID '88275', all entries are ignored.","Could not retrieve SMILES for CID '5284373', all entries are ignored.","Could not retrieve SMILES for CID '23665583', all entries are ignored.","Could not retrieve SMILES for CID '2955', all entries are ignored.","Could not retrieve SMILES for CID '4211', all entries are ignored.","Could not retrieve SMILES for CID '14410', all entries are ignored.","Could not retrieve SMILES for CID '12594', all entries are ignored.","Could not retrieve SMILES for CID '40585', all entries are ignored.","Could not retrieve SMILES for CID '6321385', all entries are ignored.","Could not retrieve SMILES for CID '72884', all entries are ignored.","Could not retrieve SMILES for CID '8560', all entries are ignored.","Could not retrieve SMILES for CID '5284377', all entries are ignored.","Could not retrieve SMILES for CID '10855', all entries are ignored.","Could not retrieve SMILES for CID '69917', all entries are ignored.","Could not retrieve SMILES for CID '27324', all entries are ignored.","Could not retrieve SMILES for CID '22856', all entries are ignored.","Could not retrieve SMILES for CID '3016', all entries are ignored.","Could not retrieve SMILES for CID '3017', all entries are ignored.","Could not retrieve SMILES for CID '9216', all entries are ignored.","Ignoring CID 16682740/ SMILES CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 5284382/ SMILES C1COC(C(O1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 2771871/ SMILES C(=O)C(=C(C(=O)O)Cl)Cl, because PubChem activity is ''.","Ignoring CID 16560/ SMILES CC(=C)C(=O)NC1=CC(=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 8342/ SMILES C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl, because PubChem activity is ''.","Ignoring CID 7430/ SMILES C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7239/ SMILES C1=CC=C(C(=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 36613/ SMILES C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl, because PubChem activity is ''.","Ignoring CID 6391/ SMILES C(F)(F)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6625/ SMILES C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6365/ SMILES CC(Cl)Cl, because PubChem activity is ''.","Ignoring CID 8449/ SMILES C1=CC(=C(C=C1Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 8427/ SMILES CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 97971/ SMILES CC(C(=O)O)OC1=C(C=CC(=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 1486/ SMILES C1=CC(=C(C=C1Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 7206/ SMILES CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 61286/ SMILES CCCCC(CC)COC(=O)COC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 7173/ SMILES CC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3120/ SMILES CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 7327/ SMILES C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 727200/ SMILES C1CCC(CC1)NC(=S)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6673/ SMILES C1C2C3CC4C(C3C1C5C2O5)O4, because PubChem activity is ''.","Ignoring CID 557083/ SMILES C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6, because PubChem activity is ''.","Ignoring CID 98446/ SMILES CCOP(=O)(CC1CO1)OCC, because PubChem activity is ''.","Ignoring CID 4284/ SMILES CCN(CC)C(=O)C1=CC=CC(=C1)C, because PubChem activity is ''.","Ignoring CID 636417/ SMILES CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl, because PubChem activity is ''.","Ignoring CID 2735009/ SMILES CCNC(=S)NCC, because PubChem activity is ''.","Ignoring CID 590836/ SMILES CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C, because PubChem activity is ''.","Ignoring CID 3082/ SMILES CNC(=O)CSP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 13232/ SMILES CC1CC(OC(O1)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 5284385/ SMILES COC1=CC(=C(C=C1)N)OC.Cl, because PubChem activity is ''.","Ignoring CID 7069/ SMILES COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O, because PubChem activity is ''.","Ignoring CID 6327114/ SMILES CO[P+](=O)OC, because PubChem activity is ''.","Ignoring CID 12958/ SMILES COP(=O)(C)OC, because PubChem activity is ''.","Ignoring CID 11698/ SMILES COP(=O)(N1CCOCC1)OC, because PubChem activity is ''.","Ignoring CID 8441/ SMILES COC(=O)C1=CC=C(C=C1)C(=O)OC, because PubChem activity is ''.","Ignoring CID 31374/ SMILES CC(=O)N(C)C, because PubChem activity is ''.","Ignoring CID 39371/ SMILES CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl, because PubChem activity is ''.","Ignoring CID 14184/ SMILES CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 22499/ SMILES CC1=CC(=CC(=C1N(C)C)C)O, because PubChem activity is ''.","Ignoring CID 6009/ SMILES CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C, because PubChem activity is ''.","Ignoring CID 7902/ SMILES CN(C)CCO, because PubChem activity is ''.","Ignoring CID 949/ SMILES CN(C)C1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 2513/ SMILES C[As](=O)(C)O, because PubChem activity is ''.","Ignoring CID 221511/ SMILES CNC.CN(C)C(=S)S, because PubChem activity is ''.","Ignoring CID 6228/ SMILES CN(C)C=O, because PubChem activity is ''.","Ignoring CID 5284389/ SMILES CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=CC, because PubChem activity is ''.","Ignoring CID 1493/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 70533/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[O-].[Na+], because PubChem activity is ''.","Ignoring CID 6531/ SMILES CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC, because PubChem activity is ''.","Ignoring CID 70414/ SMILES C1CCN(CC1)C(=S)SSSSSSC(=S)N2CCCCC2, because PubChem activity is ''.","Ignoring CID 8980/ SMILES CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 6319/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 6837/ SMILES C1=CC=C(C=C1)C(C#N)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 7597/ SMILES C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 6537503/ SMILES CCC(O)OC(CC)O, because PubChem activity is ''.","Ignoring CID 2724564/ SMILES C(=S)(N)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 17110/ SMILES CCCCCCCCCCCCN=C(N)N.CC(=O)O, because PubChem activity is ''.","Ignoring CID 5284392/ SMILES C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 163838/ SMILES CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl, because PubChem activity is ''.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 3220/ SMILES CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '16682740', all entries are ignored.","Could not retrieve SMILES for CID '5284382', all entries are ignored.","Could not retrieve SMILES for CID '2771871', all entries are ignored.","Could not retrieve SMILES for CID '16560', all entries are ignored.","Could not retrieve SMILES for CID '8342', all entries are ignored.","Could not retrieve SMILES for CID '7430', all entries are ignored.","Could not retrieve SMILES for CID '7239', all entries are ignored.","Could not retrieve SMILES for CID '36613', all entries are ignored.","Could not retrieve SMILES for CID '6391', all entries are ignored.","Could not retrieve SMILES for CID '6625', all entries are ignored.","Could not retrieve SMILES for CID '6365', all entries are ignored.","Could not retrieve SMILES for CID '8449', all entries are ignored.","Could not retrieve SMILES for CID '8427', all entries are ignored.","Could not retrieve SMILES for CID '97971', all entries are ignored.","Could not retrieve SMILES for CID '1486', all entries are ignored.","Could not retrieve SMILES for CID '7206', all entries are ignored.","Could not retrieve SMILES for CID '61286', all entries are ignored.","Could not retrieve SMILES for CID '7173', all entries are ignored.","Could not retrieve SMILES for CID '3120', all entries are ignored.","Could not retrieve SMILES for CID '7327', all entries are ignored.","Could not retrieve SMILES for CID '727200', all entries are ignored.","Could not retrieve SMILES for CID '6673', all entries are ignored.","Could not retrieve SMILES for CID '557083', all entries are ignored.","Could not retrieve SMILES for CID '98446', all entries are ignored.","Could not retrieve SMILES for CID '4284', all entries are ignored.","Could not retrieve SMILES for CID '636417', all entries are ignored.","Could not retrieve SMILES for CID '2735009', all entries are ignored.","Could not retrieve SMILES for CID '590836', all entries are ignored.","Could not retrieve SMILES for CID '3082', all entries are ignored.","Could not retrieve SMILES for CID '13232', all entries are ignored.","Could not retrieve SMILES for CID '5284385', all entries are ignored.","Could not retrieve SMILES for CID '7069', all entries are ignored.","Could not retrieve SMILES for CID '6327114', all entries are ignored.","Could not retrieve SMILES for CID '12958', all entries are ignored.","Could not retrieve SMILES for CID '11698', all entries are ignored.","Could not retrieve SMILES for CID '8441', all entries are ignored.","Could not retrieve SMILES for CID '31374', all entries are ignored.","Could not retrieve SMILES for CID '39371', all entries are ignored.","Could not retrieve SMILES for CID '14184', all entries are ignored.","Could not retrieve SMILES for CID '22499', all entries are ignored.","Could not retrieve SMILES for CID '6009', all entries are ignored.","Could not retrieve SMILES for CID '7902', all entries are ignored.","Could not retrieve SMILES for CID '949', all entries are ignored.","Could not retrieve SMILES for CID '2513', all entries are ignored.","Could not retrieve SMILES for CID '221511', all entries are ignored.","Could not retrieve SMILES for CID '6228', all entries are ignored.","Could not retrieve SMILES for CID '5284389', all entries are ignored.","Could not retrieve SMILES for CID '1493', all entries are ignored.","Could not retrieve SMILES for CID '70533', all entries are ignored.","Could not retrieve SMILES for CID '6531', all entries are ignored.","Could not retrieve SMILES for CID '70414', all entries are ignored.","Could not retrieve SMILES for CID '8980', all entries are ignored.","Could not retrieve SMILES for CID '6319', all entries are ignored.","Could not retrieve SMILES for CID '6837', all entries are ignored.","Could not retrieve SMILES for CID '7597', all entries are ignored.","Could not retrieve SMILES for CID '6537503', all entries are ignored.","Could not retrieve SMILES for CID '2724564', all entries are ignored.","Could not retrieve SMILES for CID '17110', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284392', all entries are ignored.","Could not retrieve SMILES for CID '163838', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Could not retrieve SMILES for CID '3220', all entries are ignored.","Ignoring CID 3224/ SMILES C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 12358480/ SMILES C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3226/ SMILES C(C(OC(F)F)(F)F)(F)Cl, because PubChem activity is ''.","Ignoring CID 6231/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4, because PubChem activity is ''.","Ignoring CID 6231/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4, because PubChem activity is ''.","Ignoring CID 5359318/ SMILES CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 7835/ SMILES C1C(O1)CCl, because PubChem activity is ''.","Ignoring CID 65064/ SMILES C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O, because PubChem activity is ''.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is ''.","Ignoring CID 7834/ SMILES CCC1CO1, because PubChem activity is ''.","Ignoring CID 54680695/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5284394/ SMILES CCCCCCCCCCCCCCCCCC(=O)[O-].CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O, because PubChem activity is ''.","Ignoring CID 3261/ SMILES C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 5757/ SMILES CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O, because PubChem activity is ''.","Ignoring CID 702/ SMILES CCO, because PubChem activity is ''.","Ignoring CID 7748/ SMILES CCOC(=O)CBr, because PubChem activity is ''.","Ignoring CID 6295/ SMILES CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl, because PubChem activity is ''.","Ignoring CID 519829/ SMILES CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 174/ SMILES C(CO)O, because PubChem activity is ''.","Ignoring CID 14075/ SMILES C1COS(=O)(=O)O1, because PubChem activity is ''.","Ignoring CID 8453/ SMILES C1CNC(=O)N1, because PubChem activity is ''.","Ignoring CID 3032297/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 9270/ SMILES CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C, because PubChem activity is ''.","Ignoring CID 3308/ SMILES CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O, because PubChem activity is ''.","Ignoring CID 2758/ SMILES CC1(C2CCC(O1)(CC2)C)C, because PubChem activity is ''.","Ignoring CID 3314/ SMILES COC1=C(C=CC(=C1)CC=C)O, because PubChem activity is ''.","Ignoring CID 23668198/ SMILES CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3346/ SMILES CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC, because PubChem activity is ''.","Ignoring CID 3347/ SMILES CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 5284396/ SMILES C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O.[Fe+3], because PubChem activity is ''.","Ignoring CID 26710/ SMILES CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3], because PubChem activity is ''.","Ignoring CID 41022/ SMILES CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F, because PubChem activity is ''.","Ignoring CID 3365/ SMILES C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O, because PubChem activity is ''.","Ignoring CID 16562/ SMILES CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F, because PubChem activity is ''.","Ignoring CID 5235/ SMILES [F-].[Na+], because PubChem activity is ''.","Ignoring CID 62857/ SMILES CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl, because PubChem activity is ''.","Ignoring CID 3463/ SMILES CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O, because PubChem activity is ''.","Ignoring CID 1549026/ SMILES CC(=CCCC(=CCOC(=O)C)C)C, because PubChem activity is ''.","Ignoring CID 6466/ SMILES CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O, because PubChem activity is ''.","Ignoring CID 33032/ SMILES C(CC(=O)O)C(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 439517/ SMILES C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 3485/ SMILES C(CC=O)CC=O, because PubChem activity is ''.","Ignoring CID 77342/ SMILES C1COS(=O)O1, because PubChem activity is ''.","Ignoring CID 5284399/ SMILES CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 20803/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+], because PubChem activity is ''.","Ignoring CID 21223/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 16887/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 6478/ SMILES C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3598/ SMILES C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl, because PubChem activity is ''.","Ignoring CID 16556/ SMILES CN(C)C(=O)NC1CC2CC1C3C2CCC3, because PubChem activity is ''.","Ignoring CID 4101/ SMILES C1N2CN3CN1CN(C2)C3, because PubChem activity is ''.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3224', all entries are ignored.","Could not retrieve SMILES for CID '12358480', all entries are ignored.","Could not retrieve SMILES for CID '3226', all entries are ignored.","Could not retrieve SMILES for CID '6231', all entries are ignored.","Could not retrieve SMILES for CID '6231', all entries are ignored.","Could not retrieve SMILES for CID '5359318', all entries are ignored.","Could not retrieve SMILES for CID '7835', all entries are ignored.","Could not retrieve SMILES for CID '65064', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '7834', all entries are ignored.","Could not retrieve SMILES for CID '54680695', all entries are ignored.","Could not retrieve SMILES for CID '5284394', all entries are ignored.","Could not retrieve SMILES for CID '3261', all entries are ignored.","Could not retrieve SMILES for CID '5757', all entries are ignored.","Could not retrieve SMILES for CID '702', all entries are ignored.","Could not retrieve SMILES for CID '7748', all entries are ignored.","Could not retrieve SMILES for CID '6295', all entries are ignored.","Could not retrieve SMILES for CID '519829', all entries are ignored.","Could not retrieve SMILES for CID '174', all entries are ignored.","Could not retrieve SMILES for CID '14075', all entries are ignored.","Could not retrieve SMILES for CID '8453', all entries are ignored.","Could not retrieve SMILES for CID '3032297', all entries are ignored.","Could not retrieve SMILES for CID '9270', all entries are ignored.","Could not retrieve SMILES for CID '3308', all entries are ignored.","Could not retrieve SMILES for CID '2758', all entries are ignored.","Could not retrieve SMILES for CID '3314', all entries are ignored.","Could not retrieve SMILES for CID '23668198', all entries are ignored.","Could not retrieve SMILES for CID '3346', all entries are ignored.","Could not retrieve SMILES for CID '3347', all entries are ignored.","Could not retrieve SMILES for CID '5284396', all entries are ignored.","Could not retrieve SMILES for CID '26710', all entries are ignored.","Could not retrieve SMILES for CID '41022', all entries are ignored.","Could not retrieve SMILES for CID '3365', all entries are ignored.","Could not retrieve SMILES for CID '16562', all entries are ignored.","Could not retrieve SMILES for CID '5235', all entries are ignored.","Could not retrieve SMILES for CID '62857', all entries are ignored.","Could not retrieve SMILES for CID '3463', all entries are ignored.","Could not retrieve SMILES for CID '1549026', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6466', all entries are ignored.","Could not retrieve SMILES for CID '33032', all entries are ignored.","Could not retrieve SMILES for CID '439517', all entries are ignored.","Could not retrieve SMILES for CID '3485', all entries are ignored.","Could not retrieve SMILES for CID '77342', all entries are ignored.","Could not retrieve SMILES for CID '5284399', all entries are ignored.","Could not retrieve SMILES for CID '20803', all entries are ignored.","Could not retrieve SMILES for CID '21223', all entries are ignored.","Could not retrieve SMILES for CID '16887', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6478', all entries are ignored.","Could not retrieve SMILES for CID '3598', all entries are ignored.","Could not retrieve SMILES for CID '16556', all entries are ignored.","Could not retrieve SMILES for CID '4101', all entries are ignored.","Ignoring CID 3610/ SMILES CCCCCCC1=C(C=C(C=C1)O)O, because PubChem activity is ''.","Ignoring CID 12089/ SMILES C1=CC(=CC=C1C(=O)O)NN, because PubChem activity is ''.","Ignoring CID 3639/ SMILES C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl, because PubChem activity is ''.","Ignoring CID 7638/ SMILES C1=CC=C(C=C1)COC2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 14130/ SMILES CCOC1=CC=C(C=C1)NC(=O)CC(C)O, because PubChem activity is ''.","Ignoring CID 1923/ SMILES C1=CC2=C(C(=C1)O)N=CC=C2, because PubChem activity is ''.","Ignoring CID 5284401/ SMILES CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cl, because PubChem activity is ''.","Ignoring CID 798/ SMILES C1=CC=C2C(=C1)C=CN2, because PubChem activity is ''.","Ignoring CID 802/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(=O)O, because PubChem activity is ''.","Ignoring CID 6374/ SMILES C(I)(I)I, because PubChem activity is ''.","Ignoring CID 8255/ SMILES CC(=C)C, because PubChem activity is ''.","Ignoring CID 20240/ SMILES CC(C)COC(=O)C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 6561/ SMILES CC(C)C=O, because PubChem activity is ''.","Ignoring CID 3763/ SMILES C(C(F)(F)F)(OC(F)F)Cl, because PubChem activity is ''.","Ignoring CID 88735/ SMILES C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 15074/ SMILES C1=CN=CC=C1C(=O)N, because PubChem activity is ''.","Ignoring CID 5922/ SMILES C1=CN=CC=C1C(=O)O, because PubChem activity is ''.","Ignoring CID 6544/ SMILES CC1=CC(=O)CC(C1)(C)C, because PubChem activity is ''.","Ignoring CID 3776/ SMILES CC(C)O, because PubChem activity is ''.","Ignoring CID 7574/ SMILES CC(C)OC1=CC=C(C=C1)NC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 2728/ SMILES CC(C)OC(=O)NC1=CC(=CC=C1)Cl, because PubChem activity is ''.","Ignoring CID 8393/ SMILES CC1=NN(C(=C1)OC(=O)N(C)C)C(C)C, because PubChem activity is ''.","Ignoring CID 24685/ SMILES CC(C)OC(=O)NC1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 637796/ SMILES CC=CC1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 9317/ SMILES CC(=O)[O-].CC(=O)[O-].[Pb+2], because PubChem activity is ''.","Ignoring CID 519623/ SMILES CN(C)C(=S)S[Pb]SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 5284409/ SMILES CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl, because PubChem activity is ''.","Ignoring CID 440917/ SMILES CC1=CCC(CC1)C(=C)C, because PubChem activity is ''.","Ignoring CID 9903/ SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C, because PubChem activity is ''.","Ignoring CID 6321389/ SMILES CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C.Cl.Cl.Cl, because PubChem activity is ''.","Ignoring CID 9324/ SMILES CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 643991/ SMILES O.O.O.O.O.O.[Mg+2].[Cl-].[Cl-], because PubChem activity is ''.","Ignoring CID 15415/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC, because PubChem activity is ''.","Ignoring CID 4004/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 21954/ SMILES C1=CC(=O)NNC1=O, because PubChem activity is ''.","Ignoring CID 3032581/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Mn+2], because PubChem activity is ''.","Ignoring CID 177577/ SMILES O.[O-]S(=O)(=O)[O-].[Mn+2], because PubChem activity is ''.","Ignoring CID 150762/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6251/ SMILES C(C(C(C(C(CO)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 7955/ SMILES C1(=NC(=NC(=N1)N)N)N, because PubChem activity is ''.","Ignoring CID 1254/ SMILES CC1CCC(C(C1)O)C(C)C, because PubChem activity is ''.","Ignoring CID 697993/ SMILES C1=CC=C2C(=C1)NC(=S)S2, because PubChem activity is ''.","Ignoring CID 9071/ SMILES C1=CC=C2C(=C1)N=C(S2)[S-].C1=CC=C2C(=C1)N=C(S2)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 5284416/ SMILES [Cl-].[Cl-].[Hg+2], because PubChem activity is ''.","Ignoring CID 171022/ SMILES [Cl-].[Hg+], because PubChem activity is ''.","Ignoring CID 6291/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC, because PubChem activity is ''.","Ignoring CID 31368/ SMILES CC(=C)C#N, because PubChem activity is ''.","Ignoring CID 876/ SMILES CSCCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 126941/ SMILES CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 3036177/ SMILES COC1=C(C=CC(=C1)N)N=NC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 4115/ SMILES COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 107202/ SMILES COC(C1=CC=CC=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 4114/ SMILES COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2, because PubChem activity is ''.","Ignoring CID 6323/ SMILES CBr, because PubChem activity is ''.","Ignoring CID 11722/ SMILES COC(=O)N, because PubChem activity is ''.","Ignoring CID 7204/ SMILES CC1=C(C=CC(=C1)Cl)OCC(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '3610', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '12089', all entries are ignored.","Could not retrieve SMILES for CID '3639', all entries are ignored.","Could not retrieve SMILES for CID '7638', all entries are ignored.","Could not retrieve SMILES for CID '14130', all entries are ignored.","Could not retrieve SMILES for CID '1923', all entries are ignored.","Could not retrieve SMILES for CID '5284401', all entries are ignored.","Could not retrieve SMILES for CID '798', all entries are ignored.","Could not retrieve SMILES for CID '802', all entries are ignored.","Could not retrieve SMILES for CID '6374', all entries are ignored.","Could not retrieve SMILES for CID '8255', all entries are ignored.","Could not retrieve SMILES for CID '20240', all entries are ignored.","Could not retrieve SMILES for CID '6561', all entries are ignored.","Could not retrieve SMILES for CID '3763', all entries are ignored.","Could not retrieve SMILES for CID '88735', all entries are ignored.","Could not retrieve SMILES for CID '15074', all entries are ignored.","Could not retrieve SMILES for CID '5922', all entries are ignored.","Could not retrieve SMILES for CID '6544', all entries are ignored.","Could not retrieve SMILES for CID '3776', all entries are ignored.","Could not retrieve SMILES for CID '7574', all entries are ignored.","Could not retrieve SMILES for CID '2728', all entries are ignored.","Could not retrieve SMILES for CID '8393', all entries are ignored.","Could not retrieve SMILES for CID '24685', all entries are ignored.","Could not retrieve SMILES for CID '637796', all entries are ignored.","Could not retrieve SMILES for CID '9317', all entries are ignored.","Could not retrieve SMILES for CID '519623', all entries are ignored.","Could not retrieve SMILES for CID '5284409', all entries are ignored.","Could not retrieve SMILES for CID '440917', all entries are ignored.","Could not retrieve SMILES for CID '9903', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6321389', all entries are ignored.","Could not retrieve SMILES for CID '9324', all entries are ignored.","Could not retrieve SMILES for CID '643991', all entries are ignored.","Could not retrieve SMILES for CID '15415', all entries are ignored.","Could not retrieve SMILES for CID '4004', all entries are ignored.","Could not retrieve SMILES for CID '21954', all entries are ignored.","Could not retrieve SMILES for CID '3032581', all entries are ignored.","Could not retrieve SMILES for CID '177577', all entries are ignored.","Could not retrieve SMILES for CID '150762', all entries are ignored.","Could not retrieve SMILES for CID '6251', all entries are ignored.","Could not retrieve SMILES for CID '7955', all entries are ignored.","Could not retrieve SMILES for CID '1254', all entries are ignored.","Could not retrieve SMILES for CID '697993', all entries are ignored.","Could not retrieve SMILES for CID '9071', all entries are ignored.","Could not retrieve SMILES for CID '5284416', all entries are ignored.","Could not retrieve SMILES for CID '171022', all entries are ignored.","Could not retrieve SMILES for CID '6291', all entries are ignored.","Could not retrieve SMILES for CID '31368', all entries are ignored.","Could not retrieve SMILES for CID '876', all entries are ignored.","Could not retrieve SMILES for CID '126941', all entries are ignored.","Could not retrieve SMILES for CID '3036177', all entries are ignored.","Could not retrieve SMILES for CID '4115', all entries are ignored.","Could not retrieve SMILES for CID '107202', all entries are ignored.","Could not retrieve SMILES for CID '4114', all entries are ignored.","Could not retrieve SMILES for CID '6323', all entries are ignored.","Could not retrieve SMILES for CID '11722', all entries are ignored.","Could not retrieve SMILES for CID '7204', all entries are ignored.","Ignoring CID 5284419/ SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 6658/ SMILES CC(=C)C(=O)OC, because PubChem activity is ''.","Ignoring CID 5284424/ SMILES CCCCCCC(=O)C=CCCCCCCCCC(=O)OC, because PubChem activity is ''.","Ignoring CID 4130/ SMILES COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 67955/ SMILES CNC1=NC=NC2=C1NC=N2, because PubChem activity is ''.","Ignoring CID 102175/ SMILES CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O, because PubChem activity is ''.","Ignoring CID 7409/ SMILES CC(C1=CC=CC=C1)O, because PubChem activity is ''.","Ignoring CID 38852/ SMILES CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O, because PubChem activity is ''.","Ignoring CID 7002/ SMILES CC1=CC=CC2=CC=CC=C12, because PubChem activity is ''.","Ignoring CID 7055/ SMILES CC1=CC2=CC=CC=C2C=C1, because PubChem activity is ''.","Ignoring CID 12161/ SMILES CC1=CC=C(C=C1)C=C, because PubChem activity is ''.","Ignoring CID 667493/ SMILES CC1=CC(=O)NC(=S)N1, because PubChem activity is ''.","Ignoring CID 5284484/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 9414/ SMILES CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC, because PubChem activity is ''.","Ignoring CID 5282381/ SMILES CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O, because PubChem activity is ''.","Ignoring CID 300/ SMILES C(C(=O)O)Cl, because PubChem activity is ''.","Ignoring CID 8948/ SMILES C[As](=O)(O)O, because PubChem activity is ''.","Ignoring CID 23668622/ SMILES C(CC(=O)[O-])C(C(=O)O)N.[Na+], because PubChem activity is ''.","Ignoring CID 23672308/ SMILES C(CC(=O)O)C(C(=O)[O-])N.[Na+], because PubChem activity is ''.","Ignoring CID 4421/ SMILES CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O, because PubChem activity is ''.","Ignoring CID 6861/ SMILES C1=CC=C2C(=C1)C=CC=C2CC(=O)N, because PubChem activity is ''.","Ignoring CID 6862/ SMILES C1=CC=C2C(=C1)C=CC=C2CC(=O)O, because PubChem activity is ''.","Ignoring CID 15106/ SMILES C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl, because PubChem activity is ''.","Ignoring CID 7142/ SMILES C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)NC4=CC5=CC=CC=C5C=C4, because PubChem activity is ''.","Ignoring CID 736366/ SMILES C1=CC=C2C(=C1)C=CC=C2NC(=S)N, because PubChem activity is ''.","Ignoring CID 6670/ SMILES C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N, because PubChem activity is ''.","Ignoring CID 71157/ SMILES CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O, because PubChem activity is ''.","Ignoring CID 9756/ SMILES CC(=O)[O-].CC(=O)[O-].[Ni+2], because PubChem activity is ''.","Ignoring CID 4523766/ SMILES CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2], because PubChem activity is ''.","Ignoring CID 5284429/ SMILES O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2], because PubChem activity is ''.","Ignoring CID 936/ SMILES C1=CC(=CN=C1)C(=O)N, because PubChem activity is ''.","Ignoring CID 5284430/ SMILES CN1CCCC1C2=CN=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 938/ SMILES C1=CC(=CN=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 4682396/ SMILES [O-][Nb](=O)=O.[Na+], because PubChem activity is ''.","Ignoring CID 145068/ SMILES [N]=O, because PubChem activity is ''.","Ignoring CID 29194/ SMILES C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 23668193/ SMILES N(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5104/ SMILES C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 5111791/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)N, because PubChem activity is ''.","Ignoring CID 7475/ SMILES C1=CC(=CC=C1N)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 12076/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O, because PubChem activity is ''.","Ignoring CID 6108/ SMILES C1=CC(=CC=C1C(=O)O)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6849/ SMILES C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 1678/ SMILES C(C[N+](=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 40094/ SMILES CN(C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3)N=O, because PubChem activity is ''.","Ignoring CID 52445/ SMILES CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O, because PubChem activity is ''.","Ignoring CID 6838/ SMILES C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O, because PubChem activity is ''.","Ignoring CID 41474/ SMILES COC(=O)C(C1CCCCN1N=O)C2=CC=CC=C2, because PubChem activity is ''.","Could not retrieve SMILES for CID '5284419', all entries are ignored.","Could not retrieve SMILES for CID '6658', all entries are ignored.","Could not retrieve SMILES for CID '5284424', all entries are ignored.","Could not retrieve SMILES for CID '4130', all entries are ignored.","Could not retrieve SMILES for CID '67955', all entries are ignored.","Could not retrieve SMILES for CID '102175', all entries are ignored.","Could not retrieve SMILES for CID '7409', all entries are ignored.","Could not retrieve SMILES for CID '38852', all entries are ignored.","Could not retrieve SMILES for CID '7002', all entries are ignored.","Could not retrieve SMILES for CID '7055', all entries are ignored.","Could not retrieve SMILES for CID '12161', all entries are ignored.","Could not retrieve SMILES for CID '667493', all entries are ignored.","Could not retrieve SMILES for CID '5284484', all entries are ignored.","Could not retrieve SMILES for CID '9414', all entries are ignored.","Could not retrieve SMILES for CID '5282381', all entries are ignored.","Could not retrieve SMILES for CID '300', all entries are ignored.","Could not retrieve SMILES for CID '8948', all entries are ignored.","Could not retrieve SMILES for CID '23668622', all entries are ignored.","Could not retrieve SMILES for CID '23672308', all entries are ignored.","Could not retrieve SMILES for CID '4421', all entries are ignored.","Could not retrieve SMILES for CID '6861', all entries are ignored.","Could not retrieve SMILES for CID '6862', all entries are ignored.","Could not retrieve SMILES for CID '15106', all entries are ignored.","Could not retrieve SMILES for CID '7142', all entries are ignored.","Could not retrieve SMILES for CID '736366', all entries are ignored.","Could not retrieve SMILES for CID '6670', all entries are ignored.","Could not retrieve SMILES for CID '71157', all entries are ignored.","Could not retrieve SMILES for CID '9756', all entries are ignored.","Could not retrieve SMILES for CID '4523766', all entries are ignored.","Could not retrieve SMILES for CID '5284429', all entries are ignored.","Could not retrieve SMILES for CID '936', all entries are ignored.","Could not retrieve SMILES for CID '5284430', all entries are ignored.","Could not retrieve SMILES for CID '938', all entries are ignored.","Could not retrieve SMILES for CID '4682396', all entries are ignored.","Could not retrieve SMILES for CID '145068', all entries are ignored.","Could not retrieve SMILES for CID '29194', all entries are ignored.","Could not retrieve SMILES for CID '23668193', all entries are ignored.","Could not retrieve SMILES for CID '5104', all entries are ignored.","Could not retrieve SMILES for CID '5111791', all entries are ignored.","Could not retrieve SMILES for CID '7475', all entries are ignored.","Could not retrieve SMILES for CID '12076', all entries are ignored.","Could not retrieve SMILES for CID '6108', all entries are ignored.","Could not retrieve SMILES for CID '6849', all entries are ignored.","Could not retrieve SMILES for CID '1678', all entries are ignored.","Could not retrieve SMILES for CID '40094', all entries are ignored.","Could not retrieve SMILES for CID '52445', all entries are ignored.","Could not retrieve SMILES for CID '6838', all entries are ignored.","Could not retrieve SMILES for CID '41474', all entries are ignored.","Ignoring CID 7473/ SMILES CC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 948/ SMILES [N-]=[N+]=O, because PubChem activity is ''.","Ignoring CID 31829/ SMILES CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO, because PubChem activity is ''.","Ignoring CID 6231/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4, because PubChem activity is ''.","Ignoring CID 5832/ SMILES CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C, because PubChem activity is ''.","Ignoring CID 7187/ SMILES C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 34466/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 4594/ SMILES CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC, because PubChem activity is ''.","Ignoring CID 5284435/ SMILES C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 16015/ SMILES C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5282164/ SMILES CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C, because PubChem activity is ''.","Ignoring CID 9270/ SMILES CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C, because PubChem activity is ''.","Ignoring CID 9595287/ SMILES CNC(=O)ON=C(C(=O)N(C)C)SC, because PubChem activity is ''.","Ignoring CID 4628/ SMILES CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O, because PubChem activity is ''.","Ignoring CID 71172/ SMILES CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl, because PubChem activity is ''.","Ignoring CID 7619/ SMILES C1COCCN1SC2=NC3=CC=CC=C3S2, because PubChem activity is ''.","Ignoring CID 54680782/ SMILES CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl, because PubChem activity is ''.","Ignoring CID 991/ SMILES CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 23676814/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+], because PubChem activity is ''.","Ignoring CID 992/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 992/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 992/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 6518/ SMILES C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 13266/ SMILES C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl, because PubChem activity is ''.","Ignoring CID 996/ SMILES C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 7108/ SMILES C1=CC=C2C(=C1)NC3=CC=CC=C3S2, because PubChem activity is ''.","Ignoring CID 7673/ SMILES C1=CC=C(C=C1)N=C=S, because PubChem activity is ''.","Ignoring CID 4021/ SMILES CC1=NN(C(=O)C1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 8679/ SMILES C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2, because PubChem activity is ''.","Ignoring CID 75146/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl, because PubChem activity is ''.","Ignoring CID 5284442/ SMILES C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2, because PubChem activity is ''.","Ignoring CID 676454/ SMILES C1=CC=C(C=C1)NC(=S)N, because PubChem activity is ''.","Ignoring CID 13297/ SMILES C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O, because PubChem activity is ''.","Ignoring CID 7935/ SMILES C1=CC(=CC(=C1)N)N, because PubChem activity is ''.","Ignoring CID 10941/ SMILES C1=CC(=CC(=C1)N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 12205/ SMILES C1=CC(=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 5284443/ SMILES CNCC(C1=CC(=CC=C1)O)O.Cl, because PubChem activity is ''.","Ignoring CID 7516/ SMILES C1=CC=C(C=C1)NN, because PubChem activity is ''.","Ignoring CID 5284445/ SMILES CC(CC1=CC=CC=C1)NN.Cl, because PubChem activity is ''.","Ignoring CID 16682730/ SMILES CC(=O)O[Hg]C1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 7017/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2O, because PubChem activity is ''.","Ignoring CID 7103/ SMILES C1=CC=C(C=C1)C2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 23675735/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3032604/ SMILES CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl, because PubChem activity is ''.","Ignoring CID 6956/ SMILES C1=CC=C(C(=C1)C(=O)N)C(=O)N, because PubChem activity is ''.","Ignoring CID 6811/ SMILES C1=CC=C2C(=C1)C(=O)OC2=O, because PubChem activity is ''.","Ignoring CID 15965/ SMILES C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N, because PubChem activity is ''.","Ignoring CID 151324/ SMILES CC(CN(C)C1=NN=C(C=C1)NN)O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 65501/ SMILES CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl, because PubChem activity is ''.","Ignoring CID 16059/ SMILES CC1(COC1=O)C, because PubChem activity is ''.","Ignoring CID 24773/ SMILES CCCCCCCCCC1=CC=C(C=C1)OCCOCCO, because PubChem activity is ''.","Ignoring CID 5284448/ SMILES CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO, because PubChem activity is ''.","Ignoring CID 24772/ SMILES C=CC1=CC=CC=[N+]1[O-], because PubChem activity is ''.","Ignoring CID 4883/ SMILES CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O, because PubChem activity is ''.","Ignoring CID 4890/ SMILES C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 5865/ SMILES CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C, because PubChem activity is ''.","Ignoring CID 176173/ SMILES CC1=CC=CC=C1OCC(CNCCN2C=C(C(=O)NC2=O)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6014/ SMILES CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl, because PubChem activity is ''.","Ignoring CID 4930/ SMILES CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O, because PubChem activity is ''.","Ignoring CID 60975/ SMILES CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O.Cl, because PubChem activity is ''.","Ignoring CID 4937/ SMILES CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C, because PubChem activity is ''.","Could not retrieve SMILES for CID '7473', all entries are ignored.","Could not retrieve SMILES for CID '948', all entries are ignored.","Could not retrieve SMILES for CID '31829', all entries are ignored.","Could not retrieve SMILES for CID '6231', all entries are ignored.","Could not retrieve SMILES for CID '5832', all entries are ignored.","Could not retrieve SMILES for CID '7187', all entries are ignored.","Could not retrieve SMILES for CID '34466', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '4594', all entries are ignored.","Could not retrieve SMILES for CID '5284435', all entries are ignored.","Could not retrieve SMILES for CID '16015', all entries are ignored.","Could not retrieve SMILES for CID '5282164', all entries are ignored.","Could not retrieve SMILES for CID '9270', all entries are ignored.","Could not retrieve SMILES for CID '9595287', all entries are ignored.","Could not retrieve SMILES for CID '4628', all entries are ignored.","Could not retrieve SMILES for CID '71172', all entries are ignored.","Could not retrieve SMILES for CID '7619', all entries are ignored.","Could not retrieve SMILES for CID '54680782', all entries are ignored.","Could not retrieve SMILES for CID '991', all entries are ignored.","Could not retrieve SMILES for CID '23676814', all entries are ignored.","Could not retrieve SMILES for CID '992', all entries are ignored.","Could not retrieve SMILES for CID '992', all entries are ignored.","Could not retrieve SMILES for CID '992', all entries are ignored.","Could not retrieve SMILES for CID '6518', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '13266', all entries are ignored.","Could not retrieve SMILES for CID '996', all entries are ignored.","Could not retrieve SMILES for CID '7108', all entries are ignored.","Could not retrieve SMILES for CID '7673', all entries are ignored.","Could not retrieve SMILES for CID '4021', all entries are ignored.","Could not retrieve SMILES for CID '8679', all entries are ignored.","Could not retrieve SMILES for CID '75146', all entries are ignored.","Could not retrieve SMILES for CID '5284442', all entries are ignored.","Could not retrieve SMILES for CID '676454', all entries are ignored.","Could not retrieve SMILES for CID '13297', all entries are ignored.","Could not retrieve SMILES for CID '7935', all entries are ignored.","Could not retrieve SMILES for CID '10941', all entries are ignored.","Could not retrieve SMILES for CID '12205', all entries are ignored.","Could not retrieve SMILES for CID '5284443', all entries are ignored.","Could not retrieve SMILES for CID '7516', all entries are ignored.","Could not retrieve SMILES for CID '5284445', all entries are ignored.","Could not retrieve SMILES for CID '16682730', all entries are ignored.","Could not retrieve SMILES for CID '7017', all entries are ignored.","Could not retrieve SMILES for CID '7103', all entries are ignored.","Could not retrieve SMILES for CID '23675735', all entries are ignored.","Could not retrieve SMILES for CID '3032604', all entries are ignored.","Could not retrieve SMILES for CID '6956', all entries are ignored.","Could not retrieve SMILES for CID '6811', all entries are ignored.","Could not retrieve SMILES for CID '15965', all entries are ignored.","Could not retrieve SMILES for CID '151324', all entries are ignored.","Could not retrieve SMILES for CID '65501', all entries are ignored.","Could not retrieve SMILES for CID '16059', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24773', all entries are ignored.","Could not retrieve SMILES for CID '5284448', all entries are ignored.","Could not retrieve SMILES for CID '24772', all entries are ignored.","Could not retrieve SMILES for CID '4883', all entries are ignored.","Could not retrieve SMILES for CID '4890', all entries are ignored.","Could not retrieve SMILES for CID '5865', all entries are ignored.","Could not retrieve SMILES for CID '176173', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '6014', all entries are ignored.","Could not retrieve SMILES for CID '4930', all entries are ignored.","Could not retrieve SMILES for CID '60975', all entries are ignored.","Could not retrieve SMILES for CID '4937', all entries are ignored.","Ignoring CID 62882/ SMILES CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl, because PubChem activity is ''.","Ignoring CID 14215/ SMILES CCCCN(CC)C(=O)SCCC, because PubChem activity is ''.","Ignoring CID 4947/ SMILES CCCOC(=O)C1=CC(=C(C(=C1)O)O)O, because PubChem activity is ''.","Ignoring CID 6750/ SMILES CCCOC(=O)C1C(CC2=CC3=C(C=C2C1C(=O)OCCC)OCO3)C, because PubChem activity is ''.","Ignoring CID 8252/ SMILES CC=C, because PubChem activity is ''.","Ignoring CID 31508/ SMILES CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 1046/ SMILES C1=CN=C(C=N1)C(=O)N, because PubChem activity is ''.","Ignoring CID 5284451/ SMILES CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 4993/ SMILES CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl, because PubChem activity is ''.","Ignoring CID 5280343/ SMILES C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 54891/ SMILES CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl, because PubChem activity is ''.","Ignoring CID 7737/ SMILES C1=CC(=CC=C1NO)N=O, because PubChem activity is ''.","Ignoring CID 107999/ SMILES CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl, because PubChem activity is ''.","Ignoring CID 19118/ SMILES C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 22979/ SMILES COC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 21238/ SMILES CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Ba+2], because PubChem activity is ''.","Ignoring CID 27872/ SMILES C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 62542/ SMILES CC1=CC(=C(C=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)[O-])O)S(=O)(=O)[O-])C.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 3465817/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 5054/ SMILES C1=CC(=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 444795/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C, because PubChem activity is ''.","Ignoring CID 5280531/ SMILES CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C, because PubChem activity is ''.","Ignoring CID 235227/ SMILES CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.Cl, because PubChem activity is ''.","Ignoring CID 6758/ SMILES CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC, because PubChem activity is ''.","Ignoring CID 5143/ SMILES C1=CC=C2C(=C1)C(=O)NS2(=O)=O, because PubChem activity is ''.","Ignoring CID 656582/ SMILES C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+], because PubChem activity is ''.","Ignoring CID 5284454/ SMILES CC1=CCCC(=CC=C(C(CC(=CCC1)C)O)C(C)C)C, because PubChem activity is ''.","Ignoring CID 24860541/ SMILES CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br, because PubChem activity is ''.","Ignoring CID 6326970/ SMILES [Se], because PubChem activity is ''.","Ignoring CID 8951/ SMILES CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 24007/ SMILES O=[Se]=O, because PubChem activity is ''.","Ignoring CID 63009/ SMILES CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl, because PubChem activity is ''.","Ignoring CID 5216/ SMILES CCNC1=NC(=NC(=N1)Cl)NCC, because PubChem activity is ''.","Ignoring CID 516892/ SMILES C(=O)(O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 22882/ SMILES C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)[O-])[O-])Cl)Cl.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5234/ SMILES [Na+].[Cl-], because PubChem activity is ''.","Ignoring CID 23668197/ SMILES [O-]Cl=O.[Na+], because PubChem activity is ''.","Ignoring CID 517546/ SMILES CCN(CC)C(=S)[S-].O.O.O.[Na+], because PubChem activity is ''.","Ignoring CID 23665760/ SMILES [O-]Cl.[Na+], because PubChem activity is ''.","Ignoring CID 643460/ SMILES CC=CC=CC(=O)O, because PubChem activity is ''.","Ignoring CID 66245/ SMILES CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284459/ SMILES C1=CC=C(C=C1)C=C[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7922/ SMILES C1CC(=O)OC1=O, because PubChem activity is ''.","Ignoring CID 71485/ SMILES C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O, because PubChem activity is ''.","Ignoring CID 5988/ SMILES C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O, because PubChem activity is ''.","Ignoring CID 31339/ SMILES CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C, because PubChem activity is ''.","Ignoring CID 24436/ SMILES [O-]S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5344/ SMILES CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 28019/ SMILES [O-]S(=O)S(=O)(=O)[O-].[K+].[K+], because PubChem activity is ''.","Ignoring CID 6498/ SMILES C1C=CCS1(=O)=O, because PubChem activity is ''.","Ignoring CID 656609/ SMILES CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O, because PubChem activity is ''.","Ignoring CID 5386/ SMILES C1CC(OC1)N2C=C(C(=O)NC2=O)F, because PubChem activity is ''.","Ignoring CID 9271/ SMILES C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5391/ SMILES CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 17107/ SMILES COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl, because PubChem activity is ''.","Ignoring CID 27465/ SMILES C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl, because PubChem activity is ''.","Ignoring CID 8305/ SMILES C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 54704426/ SMILES CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl, because PubChem activity is ''.","Ignoring CID 3117/ SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 13129/ SMILES C(C(F)(F)F)F, because PubChem activity is ''.","Could not retrieve SMILES for CID '62882', all entries are ignored.","Could not retrieve SMILES for CID '14215', all entries are ignored.","Could not retrieve SMILES for CID '4947', all entries are ignored.","Could not retrieve SMILES for CID '6750', all entries are ignored.","Could not retrieve SMILES for CID '8252', all entries are ignored.","Could not retrieve SMILES for CID '31508', all entries are ignored.","Could not retrieve SMILES for CID '1046', all entries are ignored.","Could not retrieve SMILES for CID '5284451', all entries are ignored.","Could not retrieve SMILES for CID '4993', all entries are ignored.","Could not retrieve SMILES for CID '5280343', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '54891', all entries are ignored.","Could not retrieve SMILES for CID '7737', all entries are ignored.","Could not retrieve SMILES for CID '107999', all entries are ignored.","Could not retrieve SMILES for CID '19118', all entries are ignored.","Could not retrieve SMILES for CID '22979', all entries are ignored.","Could not retrieve SMILES for CID '21238', all entries are ignored.","Could not retrieve SMILES for CID '27872', all entries are ignored.","Could not retrieve SMILES for CID '62542', all entries are ignored.","Could not retrieve SMILES for CID '3465817', all entries are ignored.","Could not retrieve SMILES for CID '5054', all entries are ignored.","Could not retrieve SMILES for CID '444795', all entries are ignored.","Could not retrieve SMILES for CID '5280531', all entries are ignored.","Could not retrieve SMILES for CID '235227', all entries are ignored.","Could not retrieve SMILES for CID '6758', all entries are ignored.","Could not retrieve SMILES for CID '5143', all entries are ignored.","Could not retrieve SMILES for CID '656582', all entries are ignored.","Could not retrieve SMILES for CID '5284454', all entries are ignored.","Could not retrieve SMILES for CID '24860541', all entries are ignored.","Could not retrieve SMILES for CID '6326970', all entries are ignored.","Could not retrieve SMILES for CID '8951', all entries are ignored.","Could not retrieve SMILES for CID '24007', all entries are ignored.","Could not retrieve SMILES for CID '63009', all entries are ignored.","Could not retrieve SMILES for CID '5216', all entries are ignored.","Could not retrieve SMILES for CID '516892', all entries are ignored.","Could not retrieve SMILES for CID '22882', all entries are ignored.","Could not retrieve SMILES for CID '5234', all entries are ignored.","Could not retrieve SMILES for CID '23668197', all entries are ignored.","Could not retrieve SMILES for CID '517546', all entries are ignored.","Could not retrieve SMILES for CID '23665760', all entries are ignored.","Could not retrieve SMILES for CID '643460', all entries are ignored.","Could not retrieve SMILES for CID '66245', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284459', all entries are ignored.","Could not retrieve SMILES for CID '7922', all entries are ignored.","Could not retrieve SMILES for CID '71485', all entries are ignored.","Could not retrieve SMILES for CID '5988', all entries are ignored.","Could not retrieve SMILES for CID '31339', all entries are ignored.","Could not retrieve SMILES for CID '24436', all entries are ignored.","Could not retrieve SMILES for CID '5344', all entries are ignored.","Could not retrieve SMILES for CID '28019', all entries are ignored.","Could not retrieve SMILES for CID '6498', all entries are ignored.","Could not retrieve SMILES for CID '656609', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5386', all entries are ignored.","Could not retrieve SMILES for CID '9271', all entries are ignored.","Could not retrieve SMILES for CID '5391', all entries are ignored.","Could not retrieve SMILES for CID '17107', all entries are ignored.","Could not retrieve SMILES for CID '27465', all entries are ignored.","Could not retrieve SMILES for CID '8305', all entries are ignored.","Could not retrieve SMILES for CID '54704426', all entries are ignored.","Could not retrieve SMILES for CID '3117', all entries are ignored.","Could not retrieve SMILES for CID '13129', all entries are ignored.","Ignoring CID 16078/ SMILES CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O, because PubChem activity is ''.","Ignoring CID 31298/ SMILES C(O)[P+](CO)(CO)CO.[Cl-], because PubChem activity is ''.","Ignoring CID 41478/ SMILES C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5455/ SMILES CN(C)C(=S)SSC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 7347/ SMILES CN(C)C(=S)SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 2153/ SMILES CN1C2=C(C(=O)N(C1=O)C)NC=N2, because PubChem activity is ''.","Ignoring CID 5430/ SMILES C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3, because PubChem activity is ''.","Ignoring CID 7308/ SMILES CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 2406/ SMILES C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3000603/ SMILES C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O, because PubChem activity is ''.","Ignoring CID 2723789/ SMILES C(=S)(N)NN, because PubChem activity is ''.","Ignoring CID 2723790/ SMILES C(=S)(N)N, because PubChem activity is ''.","Ignoring CID 5284464/ SMILES CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5284465/ SMILES CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284466/ SMILES [Cl-].[Cl-].[Sn+2], because PubChem activity is ''.","Ignoring CID 26042/ SMILES O=[Ti]=O, because PubChem activity is ''.","Ignoring CID 5284467/ SMILES C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O.O=[Ti].[K+].[K+], because PubChem activity is ''.","Ignoring CID 5503/ SMILES CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2, because PubChem activity is ''.","Ignoring CID 5505/ SMILES CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C, because PubChem activity is ''.","Ignoring CID 1140/ SMILES CC1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 5284469/ SMILES C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl, because PubChem activity is ''.","Ignoring CID 5558/ SMILES C(Br)(Br)Br, because PubChem activity is ''.","Ignoring CID 22875/ SMILES C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6278/ SMILES CC(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6389/ SMILES C(F)(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 7158/ SMILES CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 1480/ SMILES C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 6529/ SMILES CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C, because PubChem activity is ''.","Ignoring CID 2779938/ SMILES CNC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 16682804/ SMILES CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 6327657/ SMILES C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O, because PubChem activity is ''.","Ignoring CID 5284472/ SMILES CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl, because PubChem activity is ''.","Ignoring CID 6305/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 969516/ SMILES COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O, because PubChem activity is ''.","Ignoring CID 5284477/ SMILES CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.CC(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 1176/ SMILES C(=O)(N)N, because PubChem activity is ''.","Ignoring CID 34007/ SMILES [O-]S(=O)(=O)[O-].O=[V+2], because PubChem activity is ''.","Ignoring CID 5455/ SMILES CN(C)C(=S)SSC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 7529/ SMILES CC1=CC(=CC=C1)C=C, because PubChem activity is ''.","Ignoring CID 5284479/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 444020/ SMILES C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO, because PubChem activity is ''.","Ignoring CID 154437/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 146255/ SMILES CC1=C(C(=CC=C1)OCC(CNC(C)(C)C)O)C.Cl, because PubChem activity is ''.","Ignoring CID 7929/ SMILES CC1=CC(=CC=C1)C, because PubChem activity is ''.","Ignoring CID 186342/ SMILES CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 22288/ SMILES CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 21733/ SMILES CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl, because PubChem activity is ''.","Ignoring CID 16013/ SMILES C1=CC(=CC=C1N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 17730/ SMILES C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5281233/ SMILES CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '16078', all entries are ignored.","Could not retrieve SMILES for CID '31298', all entries are ignored.","Could not retrieve SMILES for CID '41478', all entries are ignored.","Could not retrieve SMILES for CID '5455', all entries are ignored.","Could not retrieve SMILES for CID '7347', all entries are ignored.","Could not retrieve SMILES for CID '2153', all entries are ignored.","Could not retrieve SMILES for CID '5430', all entries are ignored.","Could not retrieve SMILES for CID '7308', all entries are ignored.","Could not retrieve SMILES for CID '2406', all entries are ignored.","Could not retrieve SMILES for CID '3000603', all entries are ignored.","Could not retrieve SMILES for CID '2723789', all entries are ignored.","Could not retrieve SMILES for CID '2723790', all entries are ignored.","Could not retrieve SMILES for CID '5284464', all entries are ignored.","Could not retrieve SMILES for CID '5284465', all entries are ignored.","Could not retrieve SMILES for CID '5284466', all entries are ignored.","Could not retrieve SMILES for CID '26042', all entries are ignored.","Could not retrieve SMILES for CID '5284467', all entries are ignored.","Could not retrieve SMILES for CID '5503', all entries are ignored.","Could not retrieve SMILES for CID '5505', all entries are ignored.","Could not retrieve SMILES for CID '1140', all entries are ignored.","Could not retrieve SMILES for CID '5284469', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5558', all entries are ignored.","Could not retrieve SMILES for CID '22875', all entries are ignored.","Could not retrieve SMILES for CID '6278', all entries are ignored.","Could not retrieve SMILES for CID '6389', all entries are ignored.","Could not retrieve SMILES for CID '7158', all entries are ignored.","Could not retrieve SMILES for CID '1480', all entries are ignored.","Could not retrieve SMILES for CID '6529', all entries are ignored.","Could not retrieve SMILES for CID '2779938', all entries are ignored.","Could not retrieve SMILES for CID '16682804', all entries are ignored.","Could not retrieve SMILES for CID '6327657', all entries are ignored.","Could not retrieve SMILES for CID '5284472', all entries are ignored.","Could not retrieve SMILES for CID '6305', all entries are ignored.","Could not retrieve SMILES for CID '969516', all entries are ignored.","Could not retrieve SMILES for CID '5284477', all entries are ignored.","Could not retrieve SMILES for CID '1176', all entries are ignored.","Could not retrieve SMILES for CID '34007', all entries are ignored.","Could not retrieve SMILES for CID '5455', all entries are ignored.","Could not retrieve SMILES for CID '7529', all entries are ignored.","Could not retrieve SMILES for CID '5284479', all entries are ignored.","Could not retrieve SMILES for CID '444020', all entries are ignored.","Could not retrieve SMILES for CID '154437', all entries are ignored.","Could not retrieve SMILES for CID '146255', all entries are ignored.","Could not retrieve SMILES for CID '7929', all entries are ignored.","Could not retrieve SMILES for CID '186342', all entries are ignored.","Could not retrieve SMILES for CID '22288', all entries are ignored.","Could not retrieve SMILES for CID '21733', all entries are ignored.","Could not retrieve SMILES for CID '16013', all entries are ignored.","Could not retrieve SMILES for CID '17730', all entries are ignored.","Could not retrieve SMILES for CID '5281233', all entries are ignored.","Ignoring CID 62158/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO, because PubChem activity is ''.","Ignoring CID 5284483/ SMILES CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 26633/ SMILES CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 8722/ SMILES CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 5284484/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 26793/ SMILES [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Zr+4], because PubChem activity is ''.","Could not retrieve SMILES for CID '62158', all entries are ignored.","Could not retrieve SMILES for CID '5284483', all entries are ignored.","Could not retrieve SMILES for CID '26633', all entries are ignored.","Could not retrieve SMILES for CID '8722', all entries are ignored.","Could not retrieve SMILES for CID '5284484', all entries are ignored.","Could not retrieve SMILES for CID '26793', all entries are ignored."]}
diff --git a/data/Carcinogenicity-Rat.csv b/data/Carcinogenicity-Rat.csv
new file mode 100644
index 0000000..376e50b
--- /dev/null
+++ b/data/Carcinogenicity-Rat.csv
@@ -0,0 +1,1196 @@
+SID,SMILES,Carcinogenicity-Rat
+48413129,CC=O,carcinogenic
+48413131,CC=NO,non-carcinogenic
+48413132,CC(=O)N,carcinogenic
+48413133,CC(=O)NC1=CC=C(C=C1)O,carcinogenic
+48413134,CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2,non-carcinogenic
+48413135,CC(=NNC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-])C,carcinogenic
+48413136,CC#N,non-carcinogenic
+48413137,CC(=NO)C,carcinogenic
+48413138,CC(=O)OC(C=C)C1=CC2=C(C=C1)OCO2,carcinogenic
+48413143,CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2,carcinogenic
+48413144,CC(=O)NC1=CC=CC2=C1CC3=CC=CC=C32,non-carcinogenic
+48413145,CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2,carcinogenic
+48413146,CC(=O)NC1=CC=CC2=C1C3=CC=CC=C3C2,non-carcinogenic
+48413147,CC(=O)NC1=CC=C(C=C1)CC(=O)O,non-carcinogenic
+48413148,CC(=O)NC(CS)C(=O)O,non-carcinogenic
+48413150,C=CC=O,non-carcinogenic
+48413151,CCOC(C=C)OCC,non-carcinogenic
+48413152,C=CC=NO,non-carcinogenic
+48413153,CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C,carcinogenic
+48413154,C=CC(=O)N,carcinogenic
+48413155,C=CC(=O)O,non-carcinogenic
+48413156,C=CC#N,carcinogenic
+48413157,CCC(C)C1C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N)C)C(C)C)C)C,non-carcinogenic
+48413158,CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C,carcinogenic
+48413159,C(CCC(=O)N)CC(=O)N,non-carcinogenic
+48413160,C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N,carcinogenic
+48413161,COC1=C2C3=C(C(CC3)O)C(=O)OC2=C4C5C=COC5OC4=C1,carcinogenic
+48413162,COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1,carcinogenic
+48413163,COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1,carcinogenic
+48413165,C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl,non-carcinogenic
+48413166,CC(C)(C=NOC(=O)NC)SC,non-carcinogenic
+48413167,C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
+48413168,CCCCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+],non-carcinogenic
+48413169,CCCCCCCCCC[N+](C)(C)[O-],non-carcinogenic
+48413170,C1(C(=O)NC(=O)N1)NC(=O)N,non-carcinogenic
+48413171,C=CCO,non-carcinogenic
+48413173,C=CCOCC1CO1,non-carcinogenic
+48413174,C=CCN=C=S,carcinogenic
+48413175,CC(C)CC(=O)OCC=C,carcinogenic
+48413176,C=CCN(C(=O)N)N=O,carcinogenic
+48413178,[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+],non-carcinogenic
+48413179,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3Br)Br)N,carcinogenic
+48413180,CCOC1=C(C=C(C=C1)NC(=O)C)N,non-carcinogenic
+48413181,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31.Cl,carcinogenic
+48413182,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31,carcinogenic
+48413183,C1=C(N=C(S1)N=C(N)N)CSCCNC2=NSN=C2N,carcinogenic
+48413184,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N,carcinogenic
+48413185,C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(O2)N,carcinogenic
+48413186,C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(S2)N,carcinogenic
+48413187,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)N,carcinogenic
+48413189,C1=CC(=C(C=C1[N+](=O)[O-])N)O,carcinogenic
+48413190,C1=CC(=C(C=C1[N+](=O)[O-])O)N,carcinogenic
+48413191,C1=CC(=C(C=C1N)[N+](=O)[O-])O,carcinogenic
+48413193,C1=C(SC(=N1)N)[N+](=O)[O-],carcinogenic
+48413194,C1=CC=C(C=C1)C2C(=O)N=C(O2)N.[OH-].[OH-].[Mg+2],non-carcinogenic
+48413195,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N,carcinogenic
+48413196,CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C,carcinogenic
+48413197,C(CCC(=O)O)CCN,non-carcinogenic
+48413199,C1=CC=C(C=C1)C2=CC=C(C=C2)N.Cl,carcinogenic
+48413201,C1CCC(CC1)(CC(=O)O)CN,carcinogenic
+48413202,C1=CC(=CC=C1N)N(CCO)CCO.OS(=O)(=O)O,non-carcinogenic
+48413203,C1=NNC(=N1)N,carcinogenic
+48413204,C(CCCCCN)CCCCC(=O)O,carcinogenic
+48413206,C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+],non-carcinogenic
+48413208,CCC1(C(=O)NC(=O)NC1=O)CCC(C)C,non-carcinogenic
+48413209,CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O,non-carcinogenic
+48413210,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O,non-carcinogenic
+48413211,CCCCCN(C(=O)N)N=O,carcinogenic
+48413214,CC=CC1=CC=C(C=C1)OC,non-carcinogenic
+48413216,C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,non-carcinogenic
+48413217,C1=CC=C(C=C1)N,non-carcinogenic
+48413218,C1=CC=C(C=C1)N.Cl,carcinogenic
+48413219,COC1=CC=CC=C1N.Cl,carcinogenic
+48413220,COC1=CC=C(C=C1)N.Cl,non-carcinogenic
+48413221,C1=CC=C(C(=C1)C(=O)O)N,non-carcinogenic
+48413224,CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,carcinogenic
+48413226,COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)[O-].[Na+],carcinogenic
+48413227,C1=CC(=CC(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl,carcinogenic
+48413228,C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=C(C=C2)Cl)Cl,carcinogenic
+48413229,C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl,carcinogenic
+48413230,C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413231,O[As](=O)(O)[O-].[Na+],non-carcinogenic
+48413233,[O-][As]=O.[Na+],non-carcinogenic
+48413234,C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+],non-carcinogenic
+48413235,C(C(C1C(=C(C(=O)O1)O)O)O)O,non-carcinogenic
+48413236,COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N,non-carcinogenic
+48413237,CC(=O)OC1=CC=CC=C1C(=O)O,non-carcinogenic
+48413239,COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F,non-carcinogenic
+48413240,CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O.Cl,non-carcinogenic
+48413241,CCNC1=NC(=NC(=N1)Cl)NC(C)C,carcinogenic
+48413242,CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,non-carcinogenic
+48413243,CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl,carcinogenic
+48413245,C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,carcinogenic
+48413246,C1=NN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,non-carcinogenic
+48413247,C(C(C(=O)O)N)OC(=O)C=[N+]=[N-],carcinogenic
+48413248,CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],non-carcinogenic
+48413249,CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C,non-carcinogenic
+48413250,[N-]=[N+]=[N-].[Na+],non-carcinogenic
+48413251,COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1,non-carcinogenic
+48413252,C1=CC=C(C=C1)N=NC2=CC=CC=C2,carcinogenic
+48413253,CN=[N+](C)[O-],carcinogenic
+48413254,CCCN=[N+](CCC)[O-],carcinogenic
+48413255,CC(C)N=[N+](C(C)C)[O-],carcinogenic
+48413256,CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-],carcinogenic
+48413257,CCC1(C(=O)NC(=NC1=O)[O-])CC.[Na+],carcinogenic
+48413258,C1C(=O)NC(=O)NC1=O,non-carcinogenic
+48413259,CC(=O)[O-].CC(=O)[O-].[Ba+2],non-carcinogenic
+48413260,O.O.[Cl-].[Cl-].[Ba+2],non-carcinogenic
+48413261,CCOCCC1=C(N=C(N2C1=NC=N2)N)C3=CC=CC=C3,carcinogenic
+48413262,C1=CC(=CC=C1C(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O,non-carcinogenic
+48413263,C1=CC=C(C=C1)C=O,non-carcinogenic
+48413264,C1=CC=CC=C1,carcinogenic
+48413267,C1=CC(=CC=C1C2=CC=C(C=C2)N)N,carcinogenic
+48413269,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,carcinogenic
+48413270,C1=CC=C(C=C1)C(=O)[O-].[Na+],non-carcinogenic
+48413271,C1=CC=C2C(=C1)C=CO2,carcinogenic
+48413272,C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N,non-carcinogenic
+48413273,C1=CC=C(C=C1)C(=O)O,non-carcinogenic
+48413274,C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O,non-carcinogenic
+48413277,C1=CC2=NNN=C2C=C1,non-carcinogenic
+48413280,CC(=O)OCC1=CC=CC=C1,non-carcinogenic
+48413281,C1=CC=C(C=C1)CO,non-carcinogenic
+48413282,C1=CC=C(C=C1)CCl,non-carcinogenic
+48413283,C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O,non-carcinogenic
+48413284,C1=CC=C(C=C1)CN=C=S,non-carcinogenic
+48413285,C1=CC=C(C=C1)CSC#N,non-carcinogenic
+48413287,C1=CC=C(C=C1)C[N+]2=NOC(=C2CC(=O)N)[O-],carcinogenic
+48413288,[Be+2].[O-]S(=O)(=O)[O-],non-carcinogenic
+48413292,C1=CC=C(C=C1)C2=CC=CC=C2N.Cl,non-carcinogenic
+48413293,C(C(CO)(CBr)CBr)O,carcinogenic
+48413295,CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC,non-carcinogenic
+48413296,CC(CCl)OC(C)CCl,non-carcinogenic
+48413302,C(OCCl)Cl,carcinogenic
+48413303,C(C(CBr)Br)OP(=O)([O-])OCC(CBr)Br.C(C(CBr)Br)OP(=O)([O-])OCC(CBr)Br.[Mg+2],carcinogenic
+48413304,C1=CC(=CC=C1OC2=C(C=C(C=N2)Cl)Cl)OC3=C(C=C(C=N3)Cl)Cl,non-carcinogenic
+48413305,C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(S3)[N+](=O)[O-])N(CCO)CCO,carcinogenic
+48413306,C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CS3)N(CCO)CCO,non-carcinogenic
+48413308,CC(CNCC(C)O)O,non-carcinogenic
+48413310,O=[Bi].Cl,non-carcinogenic
+48413311,CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,non-carcinogenic
+48413312,CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],non-carcinogenic
+48413313,C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)N)O.[Na+].[Na+],carcinogenic
+48413314,C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+],carcinogenic
+48413315,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+],carcinogenic
+48413316,C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+].[Cu].[Cu],carcinogenic
+48413317,C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N,carcinogenic
+48413318,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48413319,C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
+48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],carcinogenic
+48413322,C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO,non-carcinogenic
+48413325,[O-]Br(=O)=O.[K+],carcinogenic
+48413327,CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O,carcinogenic
+48413328,C(Cl)(Cl)Br,carcinogenic
+48413329,CCBr,carcinogenic
+48413331,C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=CC(=C3[O-])N=NC4=C(C=CC(=C4)S(=O)(=O)[O-])[O-])O)N=NC5=CC(=C(C=C5)O)C(=O)[O-].[Na+].[Na+].[Cu+2],carcinogenic
+48413332,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C,carcinogenic
+48413333,C=CC=C,carcinogenic
+48413334,CCCCOCCO,non-carcinogenic
+48413335,CC(C)(C)O,carcinogenic
+48413337,CCCCCl,non-carcinogenic
+48413341,CCCCN(CCCCO)N=O,carcinogenic
+48413342,CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO,non-carcinogenic
+48413343,CC1=CC(=C(C=C1)O)C(C)(C)C,non-carcinogenic
+48413344,CCCCN(C(=N)N[N+](=O)[O-])N=O,non-carcinogenic
+48413345,CCCCN(C(=O)N)N=O,carcinogenic
+48413346,CC(C)(C)C1=C(C=CC(=C1)OC)O,carcinogenic
+48413347,CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,non-carcinogenic
+48413352,CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,non-carcinogenic
+48413353,CC(C)(C)C1=CC=C(C=C1)O,non-carcinogenic
+48413354,CCCCNC(=O)N,non-carcinogenic
+48413355,CC1CC(=O)O1,carcinogenic
+48413356,C1CC(=O)OC1,non-carcinogenic
+48413357,CC(=O)[O-].CC(=O)[O-].[Cd+2],non-carcinogenic
+48413358,[Cl-].[Cl-].[Cd+2],carcinogenic
+48413359,O.[Cl-].[Cl-].[Cd+2],non-carcinogenic
+48413361,[O-]S(=O)(=O)[O-].[Cd+2],carcinogenic
+48413362,O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2],non-carcinogenic
+48413363,C1=CC(=C(C=C1C=CC(=O)O)O)O,carcinogenic
+48413364,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,non-carcinogenic
+48413366,CC(=O)[O-].CC(=O)[O-].[Ca+2],non-carcinogenic
+48413367,[Cl-].[Cl-].[Ca+2],non-carcinogenic
+48413368,CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2],non-carcinogenic
+48413369,CCCC(CCC)C(=O)[O-].CCCC(CCC)C(=O)[O-].[Ca+2],carcinogenic
+48413370,CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N.CS(=O)(=O)O,non-carcinogenic
+48413371,CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6,non-carcinogenic
+48413372,C1CCC(=O)NCC1,non-carcinogenic
+48413374,C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl,carcinogenic
+48413375,C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,carcinogenic
+48413378,C1=CC(=CC=C1NC(=O)N)[As](=O)(O)O,non-carcinogenic
+48413379,CNC(=O)OC1=CC=CC2=CC=CC=C21,carcinogenic
+48413382,C(Cl)(Cl)(Cl)Cl,carcinogenic
+48413383,C(C(=O)O)N(C(=O)N)N=O,carcinogenic
+48413384,CCC(CC)(C(=O)NC(=O)N)Br,non-carcinogenic
+48413385,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C,non-carcinogenic
+48413390,C1=CC=C(C(=C1)O)O,carcinogenic
+48413391,CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F,non-carcinogenic
+48413392,CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C,non-carcinogenic
+48413393,CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl,non-carcinogenic
+48413395,C(C(Cl)(Cl)Cl)(O)O,non-carcinogenic
+48413396,C1=C(C=C(C(=C1C(=O)O)Cl)N)Cl,non-carcinogenic
+48413397,C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,carcinogenic
+48413399,C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-],non-carcinogenic
+48413401,C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
+48413402,C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O,carcinogenic
+48413403,CCC(CCC(C(CC(C(C(CCl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413404,CCCC(CCC(CCC(CCC(CCC(CCC(CCC(C)Cl)Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
+48413407,ClCl,non-carcinogenic
+48413409,C1=CC(=CC=C1N)OC2=CC=C(C=C2)Cl,carcinogenic
+48413410,C1(C(=C(C(=O)O1)Cl)C(Cl)Cl)O,carcinogenic
+48413411,CC1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O)C,carcinogenic
+48413412,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl,non-carcinogenic
+48413414,CC(=C)CCl,carcinogenic
+48413415,C1=CC=C(C(=C1)[N+](=O)[O-])Cl,non-carcinogenic
+48413416,C1=CC(=CC=C1[N+](=O)[O-])Cl,non-carcinogenic
+48413417,C1=CC(=C(C=C1N)N)Cl,carcinogenic
+48413418,C1=CC(=C(C=C1Cl)N)N,carcinogenic
+48413419,C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O,non-carcinogenic
+48413420,CC(CCl)O,non-carcinogenic
+48413421,CC1=C(C=C(C=C1)N)Cl,non-carcinogenic
+48413422,CC1=C(C=C(C=C1)Cl)N,non-carcinogenic
+48413423,CC1=C(C=CC(=C1)Cl)N.Cl,non-carcinogenic
+48413424,C(C(F)(F)F)Cl,carcinogenic
+48413425,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C,carcinogenic
+48413426,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)NCCO)Cl)C,carcinogenic
+48413428,C1=CC=C(C=C1)C(=O)CCl,non-carcinogenic
+48413429,CC(=O)NC1=CC=C(C=C1)C(=O)CCl,non-carcinogenic
+48413430,C1=CC(=CC=C1N)Cl,non-carcinogenic
+48413431,C1=CC(=CC=C1N)Cl.Cl,carcinogenic
+48413432,C1=CC=C(C(=C1)C=C(C#N)C#N)Cl,non-carcinogenic
+48413433,C1=CC=C(C=C1)Cl,carcinogenic
+48413434,CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O,non-carcinogenic
+48413435,C(Cl)(Br)Br,non-carcinogenic
+48413436,C(F)(F)Cl,non-carcinogenic
+48413437,CCCl,non-carcinogenic
+48413438,C[N+](C)(C)CCCl.[Cl-],non-carcinogenic
+48413439,CC(CNC(=O)N(C(C)Cl)N=O)O,carcinogenic
+48413440,C(F)Cl,carcinogenic
+48413441,C(Cl)(Cl)Cl,carcinogenic
+48413442,COCCl,carcinogenic
+48413443,C1=CC=NC(=C1)CCl.Cl,non-carcinogenic
+48413444,C1=CC(=CN=C1)CCl.Cl,carcinogenic
+48413446,CN(C)C(=O)NC1=CC=C(C=C1)Cl,carcinogenic
+48413447,CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C,non-carcinogenic
+48413448,C#CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OC(=O)N,carcinogenic
+48413449,C1=CC(=CC=C1SC2=CC(=C(C=C2Cl)Cl)Cl)Cl,non-carcinogenic
+48413451,C=CC(=C)Cl,carcinogenic
+48413451,C=CC(=C)Cl,carcinogenic
+48413455,C(C(F)(F)F)(F)Cl,non-carcinogenic
+48413456,C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl,carcinogenic
+48413457,C(CCl)N(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,carcinogenic
+48413458,C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O,non-carcinogenic
+48413459,CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl,non-carcinogenic
+48413462,C[N+](C)(C)CCO.[Cl-],non-carcinogenic
+48413463,O=[Cr]O[Cr]=O,non-carcinogenic
+48413464,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3],non-carcinogenic
+48413465,C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O,carcinogenic
+48413466,CC1=C(N=CN1)CSCCNC(=NC)NC#N,non-carcinogenic
+48413467,C1=CC=C(C=C1)C=CC=O,non-carcinogenic
+48413468,C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N,carcinogenic
+48413469,CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl,carcinogenic
+48413470,CC(=CCCC(=CC=O)C)C,non-carcinogenic
+48413471,C(C(=O)O)C(CC(=O)O)(C(=O)O)O,non-carcinogenic
+48413472,CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C,carcinogenic
+48413473,CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C,carcinogenic
+48413474,CC(C)(C(=O)O)OCC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,non-carcinogenic
+48413475,CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl,carcinogenic
+48413477,C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N,non-carcinogenic
+48413478,C1=CC(=CC(=C1)Cl)C2=CC(=CC=C2)Cl,carcinogenic
+48413479,O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Co+2],carcinogenic
+48413480,CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O,non-carcinogenic
+48413481,CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC,non-carcinogenic
+48413482,CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC(=CC=C3)O,non-carcinogenic
+48413486,CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C,non-carcinogenic
+48413487,C1=CC=C2C(=C1)C=CC(=O)O2,carcinogenic
+48413488,CC1=C(C=CC(=C1)OC)N,carcinogenic
+48413489,CC1=CC(=C(C=C1)OC)N,carcinogenic
+48413490,CC=CC=O,carcinogenic
+48413491,C1=CC=C(C=C1)[N+](=N[O-])[O-].[NH4+],carcinogenic
+48413493,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,carcinogenic
+48413494,C(#N)N=C(N)N,non-carcinogenic
+48413495,C1CCC(CC1)NS(=O)(=O)[O-].[Na+],non-carcinogenic
+48413497,C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N,non-carcinogenic
+48413498,C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O,non-carcinogenic
+48413499,C1CCC(=O)CC1,non-carcinogenic
+48413501,C1CCC(CC1)N.Cl,non-carcinogenic
+48413502,C1CCC(CC1)N.OS(=O)(=O)O,non-carcinogenic
+48413503,C1CCC(=NO)C1,carcinogenic
+48413504,COC1=C(C=C(C=C1)C(=O)NC2=C(C=NC=C2Cl)Cl)OC3CCCC3,carcinogenic
+48413505,C1CNP(=O)(OC1)N(CCCl)CCCl,carcinogenic
+48413506,CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,non-carcinogenic
+48413508,C(C(C(=O)O)N)S.Cl,non-carcinogenic
+48413509,COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+],carcinogenic
+48413510,CN(C)N=NC1=C(NC=N1)C(=O)N,carcinogenic
+48413511,CN(C)NC(=O)CCC(=O)O,carcinogenic
+48413512,C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,carcinogenic
+48413514,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,non-carcinogenic
+48413515,C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl,non-carcinogenic
+48413516,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,carcinogenic
+48413517,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,carcinogenic
+48413517,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,carcinogenic
+48413519,CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)COC(=O)C,carcinogenic
+48413520,CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C,carcinogenic
+48413521,CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C,carcinogenic
+48413523,CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,non-carcinogenic
+48413525,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,non-carcinogenic
+48413526,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C,non-carcinogenic
+48413531,CC(=O)N(C1=CC=CC2=C1CC3=CC=CC=C32)C(=O)C,carcinogenic
+48413534,C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C,non-carcinogenic
+48413537,C=CCN(CC=C)N=O,carcinogenic
+48413538,C1=C(OC(=C1)[N+](=O)[O-])C2=NC(=NC(=N2)N)N,carcinogenic
+48413539,C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48413540,COC1=C(C=C(C=C1)N)N.OS(=O)(=O)O,carcinogenic
+48413543,C1=CC(=C(C=C1N)N)O.Cl.Cl,non-carcinogenic
+48413544,CC1=C(C=C(C=C1)N)N,carcinogenic
+48413545,CC1=C(C=C(C=C1)N)N.Cl.Cl,carcinogenic
+48413546,CC1=C(C=CC=C1N)N.Cl.Cl,non-carcinogenic
+48413547,CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O,non-carcinogenic
+48413548,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,non-carcinogenic
+48413549,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,non-carcinogenic
+48413550,C1=CC(=C(C=C1CCN)[N+]#N)[O-].Cl,carcinogenic
+48413552,C1=CC=C2C(=C1)OC3=CC=CC=C3O2,non-carcinogenic
+48413553,C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)N,carcinogenic
+48413554,CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C.Cl,non-carcinogenic
+48413555,C(C(CBr)Br)Cl,carcinogenic
+48413556,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogenic
+48413557,C(CBr)Br,carcinogenic
+48413558,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogenic
+48413559,C1=CC2=C(C=C(C=C2Br)Br)N=C1,non-carcinogenic
+48413560,CCCCNC(=O)N(CCCC)N=O,carcinogenic
+48413561,CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C,non-carcinogenic
+48413564,CC(F)(Cl)Cl,carcinogenic
+48413569,C1=C(C=C(C(=C1Cl)N)Cl)N,non-carcinogenic
+48413570,C(C(=O)O)(Cl)Cl,carcinogenic
+48413571,C(#CCl)Cl,carcinogenic
+48413572,C1=CC=C(C(=C1)Cl)Cl,non-carcinogenic
+48413573,C1=CC(=CC=C1Cl)Cl,carcinogenic
+48413574,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N,carcinogenic
+48413576,C(C=CCCl)Cl,carcinogenic
+48413578,C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl,non-carcinogenic
+48413579,C(F)(F)(Cl)Cl,non-carcinogenic
+48413580,C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl,non-carcinogenic
+48413581,CC(Cl)Cl,non-carcinogenic
+48413582,C(CCl)Cl,carcinogenic
+48413583,C1=CC(=C(C=C1Cl)Cl)O,non-carcinogenic
+48413586,C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,non-carcinogenic
+48413592,CC(CCl)Cl,non-carcinogenic
+48413593,COP(=O)(OC)OC=C(Cl)Cl,carcinogenic
+48413594,[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].[Na+].[Na+],carcinogenic
+48413595,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl,non-carcinogenic
+48413596,C1CCC(CC1)NC(=S)NC2CCCCC2,non-carcinogenic
+48413597,C1C2C3CC4C(C3C1C5C2O5)O4,non-carcinogenic
+48413598,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
+48413599,C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6,non-carcinogenic
+48413600,C1C(O1)C2CO2,non-carcinogenic
+48413602,CCN(CC)C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)[O-],carcinogenic
+48413603,CCN(CC)C(=O)C1=CC=CC(=C1)C,non-carcinogenic
+48413604,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,non-carcinogenic
+48413605,CCN(CC)C(=O)C,carcinogenic
+48413606,CCC(CC)C(=O)NC(=O)N,non-carcinogenic
+48413607,CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl,non-carcinogenic
+48413608,C(COCCO)O,carcinogenic
+48413609,CCN(CC)C=O,non-carcinogenic
+48413610,CCOC(=O)C=CC(=O)OCC,non-carcinogenic
+48413611,CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,carcinogenic
+48413612,CCNC(=S)NCC,carcinogenic
+48413613,C(CC(C(F)F)(C(=O)O)N)CN,non-carcinogenic
+48413616,C1C(O1)COC2=CC(=CC=C2)OCC3CO3,carcinogenic
+48413617,C1N=C(NC(=O)N1C2C(C(C(O2)CO)O)O)N,non-carcinogenic
+48413618,C1=CC=C2C(=C1)C(=O)NC(N2)C3=CC=C(S3)[N+](=O)[O-],carcinogenic
+48413619,C1C=CCON1N=O,carcinogenic
+48413620,C1CC(=O)OC2=CC=CC=C21,carcinogenic
+48413621,CCCC1=CC2=C(C=C1)OCO2,carcinogenic
+48413623,CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C,non-carcinogenic
+48413624,CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C,carcinogenic
+48413625,CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O.Cl,non-carcinogenic
+48413626,CC1(C(=O)NC(=O)O1)C,non-carcinogenic
+48413627,CNC(=O)CSP(=S)(OC)OC,non-carcinogenic
+48413628,CC1CC(OC(O1)C)OC(=O)C,carcinogenic
+48413628,CC1CC(OC(O1)C)OC(=O)C,carcinogenic
+48413630,COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N,carcinogenic
+48413631,COC1=CC(=C(C=C1)N)OC.Cl,non-carcinogenic
+48413632,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,carcinogenic
+48413633,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N.Cl.Cl,carcinogenic
+48413634,COC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)OC,non-carcinogenic
+48413635,COC1=CC2=C(C(=C1)OC)C3=C(CCC3=O)C(=O)O2,non-carcinogenic
+48413636,COC1=CC2=C(C3=C(C(=O)CC3)C(=O)O2)C(=C1)OC,non-carcinogenic
+48413637,COC1=C(C2=C(C(=C1)O)C(=O)C3=C(C=C4C(=C3O2)C5C=COC5O4)OC)OC,carcinogenic
+48413638,CC(=O)NCCSP(=S)(OC)OC,non-carcinogenic
+48413639,CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2,carcinogenic
+48413640,CN(C(=O)C1=CC=CC=C1C(=O)N(C)N=O)N=O,non-carcinogenic
+48413641,CO[P+](=O)OC,carcinogenic
+48413642,COP(=O)(C)OC,carcinogenic
+48413643,COP(=O)(N1CCOCC1)OC,carcinogenic
+48413644,CC1=CC(=NC(=N1)C2=CC=C(O2)[N+](=O)[O-])C,carcinogenic
+48413645,CC1=NC=C(N1C)[N+](=O)[O-],carcinogenic
+48413646,COC(=O)C1=CC=C(C=C1)C(=O)OC,non-carcinogenic
+48413647,CC(=O)N(C)C,non-carcinogenic
+48413648,CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl,carcinogenic
+48413649,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl,non-carcinogenic
+48413650,CN(C)CNC1=NN=C(O1)C=CC2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48413654,CC[NH2+]C(=O)N(CCN(C)C)N=O.N(=O)[O-],carcinogenic
+48413655,CC1=C(C(=CC=C1)C)N,non-carcinogenic
+48413656,CN(C)C1=CC=CC=C1,carcinogenic
+48413657,C[As](=O)(C)O,carcinogenic
+48413658,CC1(C(=O)NC(=O)NC1=O)C,non-carcinogenic
+48413660,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N.Cl.Cl,carcinogenic
+48413663,CCCCCCCCCCCC[N+](C)(C)[O-],non-carcinogenic
+48413664,CN(C)C=O,non-carcinogenic
+48413665,CN(C)N,non-carcinogenic
+48413667,CN(C)NC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48413668,CN(C)[N+](=O)[O-],carcinogenic
+48413669,CNC(=S)NC,non-carcinogenic
+48413670,CC(=CCl)C,carcinogenic
+48413671,CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OS(=O)(=O)C,non-carcinogenic
+48413675,CN1C=NC(=C1C(=O)N(C)N=O)N(C)N=O,carcinogenic
+48413676,C1CN(CCN(C1)N=O)N=O,carcinogenic
+48413677,C1N2CN(CN1CN(C2)N=O)N=O,non-carcinogenic
+48413679,CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-],carcinogenic
+48413680,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],non-carcinogenic
+48413680,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],non-carcinogenic
+48413680,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],non-carcinogenic
+48413680,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],non-carcinogenic
+48413684,C1COCCO1,carcinogenic
+48413685,CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC,non-carcinogenic
+48413687,CCCCCN(CCCCC)N=O,carcinogenic
+48413688,CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl,non-carcinogenic
+48413689,C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3,non-carcinogenic
+48413692,C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3,non-carcinogenic
+48413693,CCCN(CCC)C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)[O-],non-carcinogenic
+48413694,CCC(O)OC(CC)O,non-carcinogenic
+48413695,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+],non-carcinogenic
+48413696,C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+],non-carcinogenic
+48413697,C(=S)(N)NNC(=S)N,non-carcinogenic
+48413698,C(=S)(C(=S)N)N,non-carcinogenic
+48413699,CCCCCCCCCCCCC(=O)COC1=C(C(=O)OC1C(CO)O)O,non-carcinogenic
+48413701,C1=CC(=C(C=C1CC(C(=O)O)N)O)O,non-carcinogenic
+48413702,C1=CC(=C(C=C1CCN)O)O.Cl,non-carcinogenic
+48413703,C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F,non-carcinogenic
+48413704,CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O,carcinogenic
+48413708,C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+],non-carcinogenic
+48413709,CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl,non-carcinogenic
+48413710,C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O,non-carcinogenic
+48413713,CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O,non-carcinogenic
+48413715,C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
+48413716,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
+48413720,CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O,non-carcinogenic
+48413721,C1C(O1)CCl,carcinogenic
+48413724,CCC1CO1,carcinogenic
+48413725,C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+],non-carcinogenic
+48413726,CCCCCCCCCCCCCCCCCC(=O)[O-].CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O,non-carcinogenic
+48413727,C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4,non-carcinogenic
+48413729,CC12CCC3C(C1CCC2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl,non-carcinogenic
+48413731,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O,carcinogenic
+48413732,CCC1=NC=CC(=C1)C(=S)N,non-carcinogenic
+48413733,CCSCCC(C(=O)O)N,carcinogenic
+48413734,CCSCCC(C(=O)O)N,carcinogenic
+48413735,CCOC1=CC=C(C=C1)NC(=O)N,carcinogenic
+48413737,CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,non-carcinogenic
+48413738,CCOC(=O)C=C,carcinogenic
+48413739,CCO,carcinogenic
+48413740,CCN=[N+](CC)[O-],carcinogenic
+48413741,CC[N+](=NC)[O-],carcinogenic
+48413743,CCSCC(C(=O)O)N,non-carcinogenic
+48413744,CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl,non-carcinogenic
+48413746,CCOC(=O)C1C(O1)(C)C2=CC=CC=C2,non-carcinogenic
+48413748,CCN(C(=O)N)N=O,carcinogenic
+48413749,CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,non-carcinogenic
+48413750,CCOC1=C(C(=O)OC1C(CO)O)O,non-carcinogenic
+48413751,CCC1=CC=CC=C1,carcinogenic
+48413755,C1CO1,carcinogenic
+48413756,C1CNC(=S)N1,carcinogenic
+48413759,C1CC2C(O2)CC1C3CO3,non-carcinogenic
+48413760,CCCCC(CC)CO,non-carcinogenic
+48413761,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,non-carcinogenic
+48413762,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,carcinogenic
+48413764,CCN(C(=O)NCCO)N=O,carcinogenic
+48413765,CCN(C(=O)NCC(=O)C)N=O,carcinogenic
+48413766,CCN(C#N)N=O,carcinogenic
+48413767,CCC(C1=CC=CC=C1)C(=O)NC(=O)N,non-carcinogenic
+48413769,CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C,non-carcinogenic
+48413770,CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O,non-carcinogenic
+48413772,COC1=C(C=CC(=C1)CC=C)O,non-carcinogenic
+48413773,C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.Cl,non-carcinogenic
+48413774,CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+],non-carcinogenic
+48413775,CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC,non-carcinogenic
+48413776,CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,non-carcinogenic
+48413777,[Cl-].[Cl-].[Cl-].[Fe+3],non-carcinogenic
+48413781,CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,non-carcinogenic
+48413782,C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O,carcinogenic
+48413783,CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F,non-carcinogenic
+48413784,C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)C(F)(F)F,carcinogenic
+48413785,[F-].[Na+],non-carcinogenic
+48413787,CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)F,carcinogenic
+48413788,C(CF)N(C(=O)N)N=O,carcinogenic
+48413789,C1=C(C(=O)NC(=O)N1)F,non-carcinogenic
+48413790,CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl,non-carcinogenic
+48413791,CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F,carcinogenic
+48413792,C=O,carcinogenic
+48413793,C1=COC(=C1)C2=CSC(=N2)NNC=O,non-carcinogenic
+48413794,CC1=CSC(=N1)NNC=O,carcinogenic
+48413795,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NNC=O,carcinogenic
+48413796,C(=O)NNC(=S)N,non-carcinogenic
+48413798,CCOP(=O)=O.CCOP(=O)=O.CCOP(=O)=O.[Al+3],carcinogenic
+48413799,CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O,carcinogenic
+48413800,C1=COC(=C1)C=NNC(=O)N,non-carcinogenic
+48413801,C1=COC=C1,carcinogenic
+48413802,C1=COC(=C1)C=O,carcinogenic
+48413803,C1=COC(=C1)CO,carcinogenic
+48413804,C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl,non-carcinogenic
+48413805,CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO,non-carcinogenic
+48413806,C1=C(C=C(C(=C1O)O)O)C(=O)O,non-carcinogenic
+48413807,CC(C)(CCCCCCC(C)(C)CO)CO,non-carcinogenic
+48413808,CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O,carcinogenic
+48413810,CC(=CCCC(=CCOC(=O)C)C)C,non-carcinogenic
+48413813,CC1=CC=CN2C1=NC3=C2N=C(C=C3)N,carcinogenic
+48413814,C1=CC2=NC3=C(N2C=C1)N=C(C=C3)N,carcinogenic
+48413818,C(CC=O)CC=O,non-carcinogenic
+48413819,C(C(CO)O)O,non-carcinogenic
+48413819,C(C(CO)O)O,non-carcinogenic
+48413821,C(C(CCl)O)O,non-carcinogenic
+48413822,C1C(O1)C=O,non-carcinogenic
+48413823,C1C(O1)CO,carcinogenic
+48413824,C(C(=O)O)N,carcinogenic
+48413826,CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C,non-carcinogenic
+48413828,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+],carcinogenic
+48413829,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+],carcinogenic
+48413830,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48413834,C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl,carcinogenic
+48413835,C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O,carcinogenic
+48413836,C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
+48413837,C1CCCNCCC1,non-carcinogenic
+48413838,CCCCCCCN,non-carcinogenic
+48413839,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413840,C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl,carcinogenic
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413845,C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl,non-carcinogenic
+48413846,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,carcinogenic
+48413847,C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl,non-carcinogenic
+48413848,CC=CC=CC=O,carcinogenic
+48413850,C1N2CN3CN1CN(C2)C3,non-carcinogenic
+48413851,C(N(CO)C1=NC(=NC(=N1)N(CO)CO)N(CO)CO)O,carcinogenic
+48413852,CN(C)P(=O)(N(C)C)N(C)C,carcinogenic
+48413854,CCCCCC(=O)N,non-carcinogenic
+48413855,CCCCCC,non-carcinogenic
+48413856,CCCCCCOC1=C(C(=C(C(=C1)C)O)C)C,non-carcinogenic
+48413857,CCCCCCN(C(=O)N)N=O,carcinogenic
+48413858,CCCCCCC1=C(C=C(C=C1)O)O,non-carcinogenic
+48413859,C1=C(NC=N1)CC(C(=O)O)N.Cl,non-carcinogenic
+48413861,NN,carcinogenic
+48413862,NN.OS(=O)(=O)O,carcinogenic
+48413863,C1=CC(=CC=C1C2=CSC(=N2)NN)N,carcinogenic
+48413864,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NN,carcinogenic
+48413865,C1=CC(=CC=C1C2=CSC(=N2)NN)[N+](=O)[O-],carcinogenic
+48413866,C1=CC=C(C=C1)C2=CSC(=N2)NN,non-carcinogenic
+48413869,C1=CC=C(C=C1)NNC2=CC=CC=C2,carcinogenic
+48413870,Cl,non-carcinogenic
+48413871,C(C(F)(F)F)(Cl)Cl,carcinogenic
+48413872,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,non-carcinogenic
+48413873,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O,non-carcinogenic
+48413875,C1=CC(=CC=C1O)O,carcinogenic
+48413877,CC(=O)NC1=C(C=C(C=C1)C2=CC=CC=C2)O,non-carcinogenic
+48413878,CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O,carcinogenic
+48413879,C1=CC=C(C=C1)C2=CC(=C(C=C2)N)O,non-carcinogenic
+48413881,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O,carcinogenic
+48413883,C1CN(C(=O)N1CCO)N=CC2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48413884,CCNC(=O)N(CCO)N=O,carcinogenic
+48413885,C(CO)N(C(=O)N)N=O,carcinogenic
+48413886,C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(S3)[N+](=O)[O-])NCCO,carcinogenic
+48413888,C(CN(C(=O)N)N=O)CO,carcinogenic
+48413889,C1=CC2=C(C(=C1)O)N=CC=C2,non-carcinogenic
+48413890,C=CC(C1=CC2=C(C=C1)OCO2)O,carcinogenic
+48413891,CC(C)CC1=CC=C(C=C1)C(C)C(=O)O,non-carcinogenic
+48413892,CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,carcinogenic
+48413893,C1=CN(N=C1NC(=NCC(F)(F)F)N)CCCCC(=O)N,carcinogenic
+48413894,CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cl,non-carcinogenic
+48413895,C(C(=O)O)NCC(=O)[O-].[Na+],non-carcinogenic
+48413898,CC1(C2=C(C=CC(=C2)C3=NNC(=O)CC3)NC1=O)C,carcinogenic
+48413899,CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O,carcinogenic
+48413900,CC(C1OCC(O1)CO)I,carcinogenic
+48413901,C(C(=O)N)I,non-carcinogenic
+48413902,C(I)(I)I,non-carcinogenic
+48413903,CCN(CC)CCCNC(=O)CN1C(=C(C=N1)C2=CC=CC=C2)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O,non-carcinogenic
+48413904,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N,carcinogenic
+48413905,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N.Cl,carcinogenic
+48413906,C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl.C(=CC(=O)O)C(=O)O,non-carcinogenic
+48413907,CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C,carcinogenic
+48413908,CC(=C)C,carcinogenic
+48413910,CC(C)CON=O,carcinogenic
+48413911,CC(C)CN(C(=N)N[N+](=O)[O-])N=O,non-carcinogenic
+48413912,CC(C)C=O,non-carcinogenic
+48413915,COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3,carcinogenic
+48413916,C1=CN=CC=C1C(=O)NN,carcinogenic
+48413920,CC1=CC(=O)CC(C1)(C)C,carcinogenic
+48413921,C1CN(P(=O)(OC1)NCCCl)CCCl,carcinogenic
+48413922,CC(=C)C=C,carcinogenic
+48413923,CC(C)O,non-carcinogenic
+48413925,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,non-carcinogenic
+48413929,CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C,non-carcinogenic
+48413930,CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,non-carcinogenic
+48413931,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,non-carcinogenic
+48413932,C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl,non-carcinogenic
+48413933,C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413934,CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O,non-carcinogenic
+48413936,CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O,carcinogenic
+48413937,CC(=O)[O-].CC(=O)[O-].[Pb+2],carcinogenic
+48413938,CC(=O)O[Pb]OC(=O)C.O.O.O.O.[Pb].[Pb],carcinogenic
+48413939,CN(C)C(=S)S[Pb]SC(=S)N(C)C,non-carcinogenic
+48413941,CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl,non-carcinogenic
+48413942,CC1=CCC(CC1)C(=C)C,carcinogenic
+48413943,CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,non-carcinogenic
+48413945,CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl.Cl,non-carcinogenic
+48413946,C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O,non-carcinogenic
+48413947,CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3,non-carcinogenic
+48413948,CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C,non-carcinogenic
+48413949,CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3,carcinogenic
+48413950,CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C.Cl.Cl.Cl,carcinogenic
+48413954,CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC,non-carcinogenic
+48413955,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,non-carcinogenic
+48413956,C1=CC(=O)NNC1=O,non-carcinogenic
+48413957,C(=C[O-])C=O.[Na+],carcinogenic
+48413958,C(CNC(=S)[S-])NC(=S)[S-].[Mn+2],carcinogenic
+48413959,O.[O-]S(=O)(=O)[O-].[Mn+2],non-carcinogenic
+48413960,CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl,non-carcinogenic
+48413961,C(C(C(C(C(CO)O)O)O)O)O,non-carcinogenic
+48413962,C(CCl)NCC(C(C(C(CNCCCl)O)O)O)O,non-carcinogenic
+48413963,CC1=CC2=C(NC3=CC=CC=C32)[NH+]=C1N.CC(=O)[O-],carcinogenic
+48413965,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N,carcinogenic
+48413966,C1(=NC(=NC(=N1)N)N)N,carcinogenic
+48413967,CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O,non-carcinogenic
+48413968,C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl,carcinogenic
+48413969,CC1CCC(C(C1)O)C(C)C,non-carcinogenic
+48413970,CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)OC)(C3=CC=CC=C3)O,non-carcinogenic
+48413971,C1=CC=C2C(=C1)NC(=S)S2,carcinogenic
+48413973,C(CS(=O)(=O)[O-])S.[Na+],non-carcinogenic
+48413974,C1=NC2=C(N1)C(=S)N=CN2,non-carcinogenic
+48413975,[Cl-].[Cl-].[Hg+2],carcinogenic
+48413977,C[Hg]Cl,non-carcinogenic
+48413979,CC1CN1P(=O)(N2CC2C)N3CC3C,carcinogenic
+48413980,CC(=C)C#N,non-carcinogenic
+48413981,CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2,non-carcinogenic
+48413982,CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2,non-carcinogenic
+48413983,CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2.Cl,carcinogenic
+48413985,CN1C=CNC1=S,carcinogenic
+48413986,CSCCC(C(=O)O)N,non-carcinogenic
+48413987,CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,non-carcinogenic
+48413990,COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)N,carcinogenic
+48413991,COC1=CC=CC(=C1O)O,carcinogenic
+48413992,COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl,non-carcinogenic
+48413993,COC1=CC=C(C=C1)O,carcinogenic
+48413995,COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,carcinogenic
+48413996,CCN=[N+](C)[O-],carcinogenic
+48413997,CBr,non-carcinogenic
+48413998,CC(C)(C)OC,carcinogenic
+48413999,COC(=O)N,carcinogenic
+48414000,COC(=O)NN,non-carcinogenic
+48414001,CC1=C(C=CC(=C1)Cl)OCC(=O)O,non-carcinogenic
+48414002,CC(C)(C(=O)OC)OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,carcinogenic
+48414004,CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C,carcinogenic
+48414005,CN(C1=CC=C(C=C1)N=O)N=O,carcinogenic
+48414008,CCCCCC(C=CC=CCCCCCCCC(=O)OC)OO,non-carcinogenic
+48414009,CCCCCC=CCC=CCCCCCCCC(=O)OC,non-carcinogenic
+48414010,CC(=C)C(=O)OC,non-carcinogenic
+48414012,CN(C(=N)N[N+](=O)[O-])N=O,carcinogenic
+48414013,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-],carcinogenic
+48414014,CC1CN(C(=O)N1)N=CC2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48414015,CN(C1=CC=C(C=C1)C=CC2=CC=NC3=CC=CC=C23)N=O,carcinogenic
+48414016,CN(C(=O)C1=CC=CC=C1)N=O,carcinogenic
+48414017,CN(C(=O)NCCCC(C(=O)O)N)N=O,carcinogenic
+48414018,CC1CCCCN1N=O,carcinogenic
+48414019,CC1CCCCN1N=O,carcinogenic
+48414021,COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogenic
+48414022,CN1CCCC1=O,non-carcinogenic
+48414025,CC(C1=CC=CC=C1)O,carcinogenic
+48414027,CC1=CC(=C(C=C1)O)O,carcinogenic
+48414028,CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1,carcinogenic
+48414029,CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O,non-carcinogenic
+48414030,CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C.Cl,non-carcinogenic
+48414031,C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N,carcinogenic
+48414032,C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl,non-carcinogenic
+48414033,CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,carcinogenic
+48414034,C(Cl)Cl,carcinogenic
+48414035,CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C,carcinogenic
+48414036,CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O,non-carcinogenic
+48414037,C1=CC(=CC=C1CC2=CC=C(C=C2)N)N.Cl.Cl,carcinogenic
+48414038,CCC(=NO)C,carcinogenic
+48414039,COC1=C(C=C(C=C1)CC=C)OC,carcinogenic
+48414040,CN=C(N)N,non-carcinogenic
+48414041,CN1C=NC2=C1C(=O)NC(=N2)N,non-carcinogenic
+48414044,CC1=C(C=CC(=C1)O)O,non-carcinogenic
+48414045,CC1=NC=CN1,carcinogenic
+48414048,CN[N+](=O)[O-],carcinogenic
+48414049,CN(CCCC(C1=CN=CC=C1)O)N=O,carcinogenic
+48414050,CN(CCCC(=O)C1=CN=CC=C1)N=O,carcinogenic
+48414053,CN(C#N)N=O,carcinogenic
+48414054,C=CC(=O)NCO,non-carcinogenic
+48414055,COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl,non-carcinogenic
+48414056,CC1=CC2=C(C=C1)N=CC=C2,non-carcinogenic
+48414057,CC1=C2C(=CC=C1)C=CC=N2,non-carcinogenic
+48414060,CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C,non-carcinogenic
+48414061,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],non-carcinogenic
+48414062,CC1=NC=C(N1CCO)[N+](=O)[O-],carcinogenic
+48414063,CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,non-carcinogenic
+48414064,CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C,carcinogenic
+48414065,C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48414066,C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48414067,CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O,non-carcinogenic
+48414068,CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N,carcinogenic
+48414069,O=[Mo](=O)=O,non-carcinogenic
+48414071,C(C(=O)O)Cl,non-carcinogenic
+48414072,CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O,carcinogenic
+48414073,C[As](=O)(O)O,non-carcinogenic
+48414074,CNC(=O)C1=C(N=CN1C)N(C)N=O,carcinogenic
+48414075,C(C(C(=O)[O-])N)C(=O)O.[Na+],non-carcinogenic
+48414077,C(CC(=O)O)C(C(=O)[O-])N.[Na+],non-carcinogenic
+48414078,C(CC(=O)[O-])C(=O)O.[Na+],non-carcinogenic
+48414079,C1COCCN1C2=NC(=NC3=CC=CC=C32)C4=CC=C(S4)[N+](=O)[O-],carcinogenic
+48414080,C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-].Cl,carcinogenic
+48414081,CS(=O)(=O)OCCCCOS(=O)(=O)C,non-carcinogenic
+48414082,CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23,carcinogenic
+48414083,CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O,carcinogenic
+48414084,C1=CC=C2C=CC=CC2=C1,carcinogenic
+48414087,C1=CC2=C(C=CC=C2N)C(=C1)N,carcinogenic
+48414088,C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl,non-carcinogenic
+48414092,C1=CC=C2C=C(C=CC2=C1)N,carcinogenic
+48414094,CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O,non-carcinogenic
+48414096,[Ni],non-carcinogenic
+48414099,O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2],non-carcinogenic
+48414101,CN1CCCC1C2=CN=CC=C2,non-carcinogenic
+48414107,CCNC(=O)NC1=NC=C(S1)[N+](=O)[O-],carcinogenic
+48414108,[N+](=O)([O-])[O-].[Na+],non-carcinogenic
+48414110,C(C(=O)O)N(CC(=O)O)CC(=O)O,carcinogenic
+48414111,C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+],carcinogenic
+48414112,N(=O)[O-].[Na+],carcinogenic
+48414113,CCOC1=C(C=C(C=C1)NC(=O)C)[N+](=O)[O-],non-carcinogenic
+48414114,COC1=C(C=C(C=C1)[N+](=O)[O-])N,carcinogenic
+48414115,C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N,carcinogenic
+48414116,C1=C(OC(=C1)[N+](=O)[O-])C(=NO)N,non-carcinogenic
+48414117,CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C,non-carcinogenic
+48414118,C1=CC2=NC=C(N2C=C1)C3=CC=C(O3)[N+](=O)[O-],carcinogenic
+48414119,C1=C(OC(=C1)[N+](=O)[O-])C2=NNC(=O)O2,carcinogenic
+48414120,CC(=O)NCC1=NC(=NO1)C2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48414121,CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48414122,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC=N2,carcinogenic
+48414123,CC(=O)NC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48414124,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC=O,carcinogenic
+48414125,CC(=O)NC1=NC(=NC(=N1)C2=CC=C(O2)[N+](=O)[O-])NC(=O)C,carcinogenic
+48414126,CCC=C(CC)[N+](=O)[O-],carcinogenic
+48414127,C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O,non-carcinogenic
+48414128,C1=CC(=C(C=C1N)[N+](=O)[O-])N,non-carcinogenic
+48414129,C1=CC(=C(C=C1[N+](=O)[O-])N)N,non-carcinogenic
+48414130,CC1=C(C=C(C=C1)[N+](=O)[O-])N,non-carcinogenic
+48414131,C1CC2=CC=C(C3=CC=CC1=C23)[N+](=O)[O-],carcinogenic
+48414132,C1=CC(=CC=C1N)[N+](=O)[O-],non-carcinogenic
+48414133,COC1=CC=CC=C1[N+](=O)[O-],carcinogenic
+48414134,C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O,non-carcinogenic
+48414135,C1=CC=C(C=C1)[N+](=O)[O-],carcinogenic
+48414136,C1=CC2=C(C=C1[N+](=O)[O-])NC=N2,non-carcinogenic
+48414137,C1=CC(=CC=C1C(=O)O)[N+](=O)[O-],carcinogenic
+48414138,CCCC[N+](=O)[O-],non-carcinogenic
+48414139,CCC(C)[N+](=O)[O-],carcinogenic
+48414140,CC[N+](=O)[O-],non-carcinogenic
+48414141,C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl,carcinogenic
+48414142,C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-],carcinogenic
+48414143,C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48414144,C1CN(C(=O)N1)N=CC2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48414145,N(=O)[O],non-carcinogenic
+48414146,CN(CCCl)CCCl,carcinogenic
+48414147,C[N+](CCCl)(CCCl)[O-],carcinogenic
+48414148,C[N+](=O)[O-],carcinogenic
+48414149,C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-],non-carcinogenic
+48414150,CCC(CC)[N+](=O)[O-],carcinogenic
+48414151,CCC[N+](=O)[O-],non-carcinogenic
+48414152,CC(C)[N+](=O)[O-],non-carcinogenic
+48414153,C(C[N+](=O)[O-])C(=O)O,non-carcinogenic
+48414154,C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-],carcinogenic
+48414155,C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N=C1,non-carcinogenic
+48414156,C1=CC2=C(C(=C1)[N+](=O)[O-])N=CC=C2,carcinogenic
+48414157,CC(C)OC1=CC=CC=C1OC(=O)N(C)N=O,carcinogenic
+48414158,C(CC(F)(F)F)CN(CCCC(F)(F)F)N=O,carcinogenic
+48414159,CC1CN(C(=O)NC1=O)N=O,non-carcinogenic
+48414160,C1CN(C(=O)NC1=O)N=O,carcinogenic
+48414161,CC(CN(CC(CO)O)N=O)O,carcinogenic
+48414162,CC(=O)CN(CC(CO)O)N=O,carcinogenic
+48414163,C(CO)N(CC(CO)O)N=O,carcinogenic
+48414164,CC1CN(CC(N1C(=O)C2=CC=CC=C2)C)N=O,carcinogenic
+48414165,C(CCl)NC(=O)N(CCO)N=O,carcinogenic
+48414166,C1COC(CN1N=O)O,non-carcinogenic
+48414167,CC(CN(C(=O)NCCCl)N=O)O,carcinogenic
+48414168,CC(CN(CCO)N=O)O,carcinogenic
+48414169,C1CN(CC1O)N=O,carcinogenic
+48414170,CC(C)CN(C(=O)N)N=O,carcinogenic
+48414171,CCCCCCCCCCCCN(C)N=O,carcinogenic
+48414172,CN(C1=CC=C(C=C1)F)N=O,carcinogenic
+48414173,CN(C1=CC=C(C=C1)[N+](=O)[O-])N=O,non-carcinogenic
+48414174,CN(CCC1=CC=CC=C1)N=O,carcinogenic
+48414175,CCCCCCCCCCCCCCN(C)N=O,carcinogenic
+48414176,CCCCCCCCCCN(C)N=O,carcinogenic
+48414177,CN(C(=O)N)N=O,carcinogenic
+48414178,C1COC(=O)N1N=O,carcinogenic
+48414179,CC(=O)CN(CCO)N=O,carcinogenic
+48414180,C1CN(CN(C1)N=O)N=O,carcinogenic
+48414181,C1CN(CC=C1)N=O,carcinogenic
+48414182,CCN(CC(F)(F)F)N=O,carcinogenic
+48414183,CC1=CC(N(C2=CC=CC=C12)N=O)(C)C,carcinogenic
+48414184,CC1CN(CC(N1C)C)N=O,carcinogenic
+48414185,C=CCN(CC(CO)O)N=O,carcinogenic
+48414186,CC(CN(CC=C)N=O)O,carcinogenic
+48414187,CC(=O)CN(CC=C)N=O,carcinogenic
+48414188,C=CCN(CCO)N=O,carcinogenic
+48414189,CCCCCN(C(=O)OCC)N=O,carcinogenic
+48414190,C1CCN(C(C1)C2=CN=CC=C2)N=O,carcinogenic
+48414191,CN(C(=O)NC1=NC2=CC=CC=C2S1)N=O,carcinogenic
+48414192,CC(CN(CC(C)O)N=O)O,carcinogenic
+48414193,CC(=O)CN(CC(=O)C)N=O,carcinogenic
+48414194,C(C(F)(F)F)N(CC(F)(F)F)N=O,non-carcinogenic
+48414196,CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O,non-carcinogenic
+48414197,CCCCN(CCCC)N=O,carcinogenic
+48414198,C(CO)N(CCO)N=O,carcinogenic
+48414199,CCN(CC)N=O,carcinogenic
+48414200,CN(C)N=O,carcinogenic
+48414201,C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O,carcinogenic
+48414202,C1=CC=C(C=C1)NC2=CC=C(C=C2)N=O,carcinogenic
+48414203,CCCN(CCC)N=O,carcinogenic
+48414204,C1N(CSCS1)N=O,non-carcinogenic
+48414205,C1CCCCCCN(CCCCC1)N=O,carcinogenic
+48414206,CC(C(C1=CC=CC=C1)O)N(C)N=O,carcinogenic
+48414207,CCN(C)N=O,carcinogenic
+48414208,CCN(C(=O)OCC)N=O,carcinogenic
+48414209,COC(=O)C1=CCCN(C1)N=O,non-carcinogenic
+48414210,C1CCCN(CCC1)N=O,carcinogenic
+48414212,C1C(=O)NC(=O)N1N=O,carcinogenic
+48414213,C1C(CN(C1C(=O)O)N=O)O,non-carcinogenic
+48414214,C(C(=O)O)N(CC(=O)O)N=O,non-carcinogenic
+48414215,CN(CCCC(=O)O)N=O,carcinogenic
+48414216,CN(CC(CO)O)N=O,carcinogenic
+48414217,CN(CCO)N=O,carcinogenic
+48414218,CN(CCCO)N=O,carcinogenic
+48414219,CC(CN(C)N=O)O,carcinogenic
+48414220,CC(=O)CN(C)N=O,carcinogenic
+48414221,CC1=CC=C(C=C1)S(=O)(=O)OCCN(C)N=O,carcinogenic
+48414222,CN(C1=CC=CC=N1)N=O,carcinogenic
+48414223,CN(C1=CN=CC=C1)N=O,non-carcinogenic
+48414224,CN(C1=CC=NC=C1)N=O,non-carcinogenic
+48414225,CN(C1=CC=CC=C1)N=O,carcinogenic
+48414227,CCCCCCCCCCCN(C)N=O,carcinogenic
+48414228,C1COCCN1N=O,carcinogenic
+48414229,C1CC(N(C1)N=O)C2=CN=CC=C2,carcinogenic
+48414230,C1CC(N(C1)N=O)C2=C[N+](=CC=C2)[O-],carcinogenic
+48414231,C1CCN(C(C1)C(=O)O)N=O,non-carcinogenic
+48414232,C1CN(CCN1)N=O,carcinogenic
+48414233,C1CCN(CC1)N=O,carcinogenic
+48414234,C1CC(N(C1)N=O)C(=O)O,non-carcinogenic
+48414235,C1CCN(C1)N=O,carcinogenic
+48414236,CC1N(C(SC(S1)C)C)N=O,carcinogenic
+48414237,C1CSCCN1N=O,carcinogenic
+48414238,CC1=CC=CC=C1N=O,carcinogenic
+48414239,CC1=CC=CC=C1[N+](=O)[O-],carcinogenic
+48414240,CC1=CC=C(C=C1)[N+](=O)[O-],carcinogenic
+48414245,C1=CC=C2C(=C1)C3=C(N2)C=NC=C3,non-carcinogenic
+48414246,CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C,carcinogenic
+48414247,C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2,non-carcinogenic
+48414248,CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl,carcinogenic
+48414249,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl,non-carcinogenic
+48414252,CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+],non-carcinogenic
+48414254,CC1=C(SSC1=S)C2=NC=CN=C2,non-carcinogenic
+48414255,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,carcinogenic
+48414256,C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-].[Na+],carcinogenic
+48414257,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
+48414258,C1=C(NC(=O)NC1=O)C(=O)[O-].[Na+],non-carcinogenic
+48414259,CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C,non-carcinogenic
+48414260,CNCC1=CC=C(O1)CSCCNC(=NCC(C2=CC=C(C=C2)O)O)NS(=O)(=O)C,non-carcinogenic
+48414262,CNC(=O)ON=C(C(=O)N(C)C)SC,non-carcinogenic
+48414263,C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,non-carcinogenic
+48414264,CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2=O,carcinogenic
+48414265,CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O,carcinogenic
+48414266,CC(=O)CN(C(=O)NCCCl)N=O,non-carcinogenic
+48414267,CC(=O)CN(C(=O)N)N=O,non-carcinogenic
+48414268,C=CC(=O)C1=CC2=C(C=C1)OCO2,non-carcinogenic
+48414269,CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl,non-carcinogenic
+48414270,C1=CC(=CC=C1N)OC2=CC=C(C=C2)N,carcinogenic
+48414271,C1COCCN1C(=S)SN2CCOCC2,carcinogenic
+48414273,CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C,carcinogenic
+48414274,CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl,non-carcinogenic
+48414275,[O-][O+]=O,non-carcinogenic
+48414276,CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN(C)CC2=CC=CC=C2)C3=C(C=CC(=C3)[N+](=O)[O-])F)C(=O)OC.Cl,non-carcinogenic
+48414277,CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogenic
+48414278,C1C=C2C(=CC(=O)O2)C(O1)O,non-carcinogenic
+48414279,CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+],non-carcinogenic
+48414280,COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,carcinogenic
+48414281,C(C(Cl)(Cl)Cl)(Cl)Cl,non-carcinogenic
+48414282,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],non-carcinogenic
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogenic
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogenic
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogenic
+48414286,C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-],non-carcinogenic
+48414288,CCCCCN(C(=N)N[N+](=O)[O-])N=O,non-carcinogenic
+48414291,C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(=CC(=O)O)C(=O)O,non-carcinogenic
+48414292,CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C,carcinogenic
+48414293,CCOC1=CC=C(C=C1)NC(=O)C,carcinogenic
+48414294,CC1=CC(=O)N(N1C)C2=CC=CC=C2,carcinogenic
+48414295,C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl,carcinogenic
+48414296,CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C,carcinogenic
+48414297,C1=CC=C(C=C1)CCN=C=S,non-carcinogenic
+48414298,C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl,non-carcinogenic
+48414299,CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,non-carcinogenic
+48414300,CCC1(C(=O)NC(=NC1=O)[O-])C2=CC=CC=C2.[Na+],carcinogenic
+48414301,C1=CC=C(C=C1)O,non-carcinogenic
+48414302,C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,carcinogenic
+48414304,CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl,carcinogenic
+48414305,CN(C)N=NC1=CC=CC=C1,carcinogenic
+48414307,CC1=NN(C(=O)C1)C2=CC=CC=C2,non-carcinogenic
+48414308,C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2,non-carcinogenic
+48414309,C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl,non-carcinogenic
+48414310,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,carcinogenic
+48414311,C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2,non-carcinogenic
+48414312,C1=CC=C(C=C1)NC(=S)N,non-carcinogenic
+48414313,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O,carcinogenic
+48414314,CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,carcinogenic
+48414316,C1=CC(=CC=C1N)N,non-carcinogenic
+48414317,C1=CC(=CC(=C1)N)N.Cl.Cl,non-carcinogenic
+48414318,C1=CC=C(C(=C1)N)N.Cl.Cl,carcinogenic
+48414319,C1=CC(=CC=C1N)N.Cl.Cl,non-carcinogenic
+48414320,CNCC(C1=CC(=CC=C1)O)O.Cl,non-carcinogenic
+48414321,COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=CC=C2)O,non-carcinogenic
+48414323,C1C(O1)COC2=CC=CC=C2,carcinogenic
+48414324,C1=CC=C(C=C1)CCCCCCN=C=S,non-carcinogenic
+48414329,C1=CC=C(C=C1)C2=CC=CC=C2O,carcinogenic
+48414331,C1=CC=C(C=C1)C2=CC=CC=C2[O-].[Na+],carcinogenic
+48414332,C1=CC=C(C=C1)CCCN=C=S,non-carcinogenic
+48414333,CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N.Cl,carcinogenic
+48414336,P,non-carcinogenic
+48414337,C1=CC=C(C(=C1)C(=O)N)C(=O)N,non-carcinogenic
+48414338,C1=CC=C2C(=C1)C(=O)OC2=O,non-carcinogenic
+48414339,C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N,non-carcinogenic
+48414341,CCC1C(COC1=O)CC2=CN=CN2C,non-carcinogenic
+48414342,CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O,non-carcinogenic
+48414343,C1CNCCN1,non-carcinogenic
+48414344,C1CCNCC1,non-carcinogenic
+48414345,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,carcinogenic
+48414347,CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2,non-carcinogenic
+48414348,CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl,non-carcinogenic
+48414349,CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3,non-carcinogenic
+48414350,CC1(COC1=O)C,carcinogenic
+48414352,C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br,carcinogenic
+48414353,C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Br)Br)Br)Br)Br)Br,non-carcinogenic
+48414355,CCCCCCCCCC1=CC=C(C=C1)OCCOCCO,non-carcinogenic
+48414356,CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO,non-carcinogenic
+48414357,C=CC1=CC=CC=[N+]1[O-],non-carcinogenic
+48414358,C(=O)(O)[O-].[K+],carcinogenic
+48414359,[Cl-].[K+],non-carcinogenic
+48414360,[K+].[I-],carcinogenic
+48414361,CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O,non-carcinogenic
+48414362,C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.O,non-carcinogenic
+48414363,C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4,non-carcinogenic
+48414364,C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2,non-carcinogenic
+48414365,CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)O)CCC5=CC(=O)C=CC35C)O,carcinogenic
+48414366,CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O,carcinogenic
+48414368,CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+],non-carcinogenic
+48414370,CCC1(C(=O)NCNC1=O)C2=CC=CC=C2,non-carcinogenic
+48414371,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O,non-carcinogenic
+48414372,CC(C)NC(=O)C1=CC=C(C=C1)CNNC,carcinogenic
+48414373,CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl,carcinogenic
+48414375,CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl,non-carcinogenic
+48414378,C1COS(=O)(=O)C1,carcinogenic
+48414380,C1COC1=O,carcinogenic
+48414381,CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl,non-carcinogenic
+48414384,CCCOC(=O)C1=CC(=C(C(=C1)O)O)O,non-carcinogenic
+48414386,CCCN(C(=N)N[N+](=O)[O-])N=O,carcinogenic
+48414387,CCCN(C(=O)N)N=O,carcinogenic
+48414388,CC=C,non-carcinogenic
+48414389,CC(CO)O,non-carcinogenic
+48414390,CC(COC(C)(C)C)O,non-carcinogenic
+48414391,CC1CO1,carcinogenic
+48414393,CCCC1=CC(=O)NC(=S)N1,carcinogenic
+48414395,CCNNC(=O)C1C(C(C2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3)O)CO,non-carcinogenic
+48414396,C1=CC(=C(C=C1C(=O)O)O)O,non-carcinogenic
+48414397,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+],carcinogenic
+48414398,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O,carcinogenic
+48414399,C1=CN=C(C=N1)C(=O)N,non-carcinogenic
+48414400,C1=CC=NC=C1,carcinogenic
+48414401,CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O,carcinogenic
+48414402,CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl,non-carcinogenic
+48414403,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,carcinogenic
+48414404,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O,non-carcinogenic
+48414406,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl,non-carcinogenic
+48414407,C1=CC(=CC=C1NO)N=O,carcinogenic
+48414408,CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl,non-carcinogenic
+48414409,CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)C.[Na+].[Na+],carcinogenic
+48414410,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
+48414411,CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)[N+](=O)[O-],carcinogenic
+48414412,COC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O,non-carcinogenic
+48414413,CC1=CC(=C(C=C1)N=NC2=C3C=C(C=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic
+48414414,CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Ba+2],carcinogenic
+48414415,C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.[Na+],non-carcinogenic
+48414416,CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic
+48414417,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],carcinogenic
+48414418,C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414419,CC1=CC(=C(C=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)[O-])O)S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic
+48414420,CCN(CC)C1=CC2=C(C=C1C)C(=C3C=C(C(=[N+](CC)CC)C=C3O2)C)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+],non-carcinogenic
+48414421,C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO,non-carcinogenic
+48414422,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,carcinogenic
+48414423,C1=CC(=CC(=C1)O)O,non-carcinogenic
+48414424,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,non-carcinogenic
+48414425,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C,carcinogenic
+48414426,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C,non-carcinogenic
+48414427,CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C,carcinogenic
+48414428,CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.Cl,non-carcinogenic
+48414429,CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O,carcinogenic
+48414430,CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)C,non-carcinogenic
+48414431,CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3,non-carcinogenic
+48414432,CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl,non-carcinogenic
+48414433,C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl,carcinogenic
+48414434,CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC,non-carcinogenic
+48414435,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.OS(=O)(=O)O,non-carcinogenic
+48414436,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O,non-carcinogenic
+48414437,C1=CC=C2C(=C1)C(=O)NS2(=O)=O,non-carcinogenic
+48414438,C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=O)N=S2(=O)[O-].[Ca+2],non-carcinogenic
+48414439,C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+],carcinogenic
+48414440,C=CCC1=CC2=C(C=C1)OCO2,carcinogenic
+48414441,CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,carcinogenic
+48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O,carcinogenic
+48414444,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br,non-carcinogenic
+48414450,S=[Se],carcinogenic
+48414451,CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C,carcinogenic
+48414452,CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl,non-carcinogenic
+48414453,C1OC2=C(O1)C=C(C=C2)O,carcinogenic
+48414455,C(=O)(O)[O-].[Na+],non-carcinogenic
+48414457,[Na+].[Cl-],non-carcinogenic
+48414458,[O-]Cl=O.[Na+],non-carcinogenic
+48414459,CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=C(C5=C([O-])[O-])C)C=C1[N-]2)CC(=O)[O-])C(C4C)CCC(=O)[O-])C(=C3C=C)C)C.[Na+].[Na+].[Na+].[Cu+2],non-carcinogenic
+48414460,CCN(CC)C(=S)[S-].O.O.O.[Na+],non-carcinogenic
+48414461,[O-]Cl.[Na+],non-carcinogenic
+48414462,[O-]P(=O)=O.[Na+],non-carcinogenic
+48414463,CC=CC=CC(=O)O,non-carcinogenic
+48414464,CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl,non-carcinogenic
+48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O,carcinogenic
+48414467,CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O,non-carcinogenic
+48414469,CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,carcinogenic
+48414471,C=CC1=CC=CC=C1,carcinogenic
+48414472,C1=CC=C(C=C1)C=C[N+](=O)[O-],non-carcinogenic
+48414473,C1C(O1)C2=CC=CC=C2,carcinogenic
+48414474,C1CC(=O)OC1=O,non-carcinogenic
+48414477,CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C,non-carcinogenic
+48414478,CCN(CC)C(=S)SCC(=C)Cl,carcinogenic
+48414481,CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N,non-carcinogenic
+48414483,C1C=CCS1(=O)=O,non-carcinogenic
+48414484,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C,carcinogenic
+48414485,CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O,non-carcinogenic
+48414486,CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O,non-carcinogenic
+48414487,CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O,carcinogenic
+48414489,COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC,non-carcinogenic
+48414490,CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O,non-carcinogenic
+48414491,CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,carcinogenic
+48414494,C(CS(=O)(=O)O)N,non-carcinogenic
+48414495,C1CC(OC1)N2C=C(C(=O)NC2=O)F,non-carcinogenic
+48414497,C(C=CCl)Cl,carcinogenic
+48414497,C(C=CCl)Cl,carcinogenic
+48414500,CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O,carcinogenic
+48414501,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N.Cl.Cl.Cl.Cl,carcinogenic
+48414502,COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl,non-carcinogenic
+48414503,C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl,non-carcinogenic
+48414504,C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl,carcinogenic
+48414506,C(C(Cl)(Cl)Cl)Cl,non-carcinogenic
+48414507,C(C(Cl)Cl)(Cl)Cl,non-carcinogenic
+48414508,C(=C(Cl)Cl)(Cl)Cl,carcinogenic
+48414510,CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl,non-carcinogenic
+48414511,CCN(CC)C(=S)SSC(=S)N(CC)CC,non-carcinogenic
+48414512,C1(=C(C(=C(C(=C1F)F)F)N)F)N.Cl.Cl,non-carcinogenic
+48414513,C(C(F)(F)F)F,carcinogenic
+48414514,C(=C(F)F)(F)F,carcinogenic
+48414515,C1CCON(C1)N=O,carcinogenic
+48414516,CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O,non-carcinogenic
+48414517,C1CCOC1,carcinogenic
+48414518,C1CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,non-carcinogenic
+48414519,C(O)[P+](CO)(CO)CO.[Cl-],non-carcinogenic
+48414520,C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-],non-carcinogenic
+48414521,CN(C)C(=S)SSC(=S)N(C)C,non-carcinogenic
+48414523,C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],carcinogenic
+48414524,CN(C)CCN(CC1=CSC=C1)C2=CC=CC=N2,non-carcinogenic
+48414525,CN1C2=C(C(=O)N(C1=O)C)NC=N2,non-carcinogenic
+48414526,C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3,non-carcinogenic
+48414527,CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O,non-carcinogenic
+48414528,C1CN1P(=S)(N2CC2)N3CC3,carcinogenic
+48414529,CC(=S)N,carcinogenic
+48414530,CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O,non-carcinogenic
+48414532,C(#N)[S-].[Na+],non-carcinogenic
+48414533,C1=CC(=CC=C1N)SC2=CC=C(C=C2)N,carcinogenic
+48414534,C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O,carcinogenic
+48414535,C(=S)(N)NN,non-carcinogenic
+48414536,C1=CNC(=S)NC1=O,carcinogenic
+48414537,C(=S)(N)N,carcinogenic
+48414538,CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O,non-carcinogenic
+48414539,CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl,non-carcinogenic
+48414540,[Cl-].[Cl-].[Sn+2],non-carcinogenic
+48414541,O=[Ti]=O,non-carcinogenic
+48414543,C1C=CC=[C-]1.C1C=CC=[C-]1.[Cl-].[Cl-].[Ti+4],non-carcinogenic
+48414544,CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C,non-carcinogenic
+48414545,CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C,non-carcinogenic
+48414547,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2,non-carcinogenic
+48414548,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,non-carcinogenic
+48414549,CC1=CC=CC=C1,carcinogenic
+48414550,CC1=C(C=C(C=C1)N=C=O)N=C=O,carcinogenic
+48414551,CC1=CC=CC=C1S(=O)(=O)N,carcinogenic
+48414552,CC1=CC(=CC=C1)N.Cl,non-carcinogenic
+48414553,CC1=CC=CC=C1N.Cl,carcinogenic
+48414554,CC1=CC=C(C=C1)N.Cl,non-carcinogenic
+48414555,CC1=CC=C(C=C1)NC(=O)N,non-carcinogenic
+48414556,CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,non-carcinogenic
+48414557,C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl,non-carcinogenic
+48414559,C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4,carcinogenic
+48414560,CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C,carcinogenic
+48414562,C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N,non-carcinogenic
+48414563,C(Br)(Br)Br,carcinogenic
+48414564,CCCCOP(=O)(OCCCC)OCCCC,carcinogenic
+48414565,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,carcinogenic
+48414567,C(C(F)(Cl)Cl)(F)(F)Cl,non-carcinogenic
+48414568,C(=O)(C(Cl)(Cl)Cl)O,non-carcinogenic
+48414569,C1=C(C=C(C(=C1Cl)N)Cl)Cl,non-carcinogenic
+48414570,C(C(Cl)Cl)Cl,non-carcinogenic
+48414571,CC(Cl)(Cl)Cl,non-carcinogenic
+48414572,C(=C(Cl)Cl)Cl,carcinogenic
+48414572,C(=C(Cl)Cl)Cl,carcinogenic
+48414574,C(F)(Cl)(Cl)Cl,non-carcinogenic
+48414575,C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl,non-carcinogenic
+48414576,C1=C(C=C(C(=C1Cl)O)Cl)Cl,carcinogenic
+48414578,C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O,non-carcinogenic
+48414579,COP(=O)(C(C(Cl)(Cl)Cl)O)OC,non-carcinogenic
+48414580,C(C(CCl)Cl)Cl,carcinogenic
+48414581,CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C,non-carcinogenic
+48414582,C(CO)N(CCO)CCO,non-carcinogenic
+48414583,C(COCCOCCO)O,non-carcinogenic
+48414584,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC(=O)C(F)(F)F,carcinogenic
+48414585,CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],non-carcinogenic
+48414586,CC1(C(=O)N(C(=O)O1)C)C,non-carcinogenic
+48414587,CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C,non-carcinogenic
+48414588,CC1=CC(=C(C=C1C)N)C,carcinogenic
+48414589,CC1=CC(=C(C=C1C)N)C.Cl,carcinogenic
+48414590,CC1=CC(=C(C(=C1)C)N)C.Cl,carcinogenic
+48414591,C[As](=O)(C)C,carcinogenic
+48414592,CC1=CC(=C(C=C1)C)C,carcinogenic
+48414593,COP(=O)(OC)OC,non-carcinogenic
+48414594,CNC(=S)N(C)C,carcinogenic
+48414596,C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],non-carcinogenic
+48414597,C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-],carcinogenic
+48414599,C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O,non-carcinogenic
+48414600,CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl,non-carcinogenic
+48414601,C(CCl)OP(=O)(OCCCl)OCCCl,carcinogenic
+48414603,C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br,carcinogenic
+48414604,C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl,carcinogenic
+48414605,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,non-carcinogenic
+48414606,CC(CN(CC(C)O)CC(C)O)O,non-carcinogenic
+48414607,CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC,non-carcinogenic
+48414608,CC1=C2C(=C(N=C1N)C)C3=CC=CC=C3N2.CC(=O)O,carcinogenic
+48414609,CC1=C2C3=CC=CC=C3NC2=CC(=N1)N.CC(=O)O,carcinogenic
+48414610,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogenic
+48414611,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogenic
+48414612,[O-][W](=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414613,COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O,non-carcinogenic
+48414613,COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O,non-carcinogenic
+48414616,C1=CNC(=O)NC1=O,carcinogenic
+48414617,CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC,non-carcinogenic
+48414618,C(=O)(N)N,non-carcinogenic
+48414619,CCOC(=O)N,carcinogenic
+48414620,[O-]S(=O)(=O)[O-].O=[V+2],non-carcinogenic
+48414622,CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,non-carcinogenic
+48414623,CC(=O)OC=C,carcinogenic
+48414624,C=CBr,carcinogenic
+48414626,C=CCl,carcinogenic
+48414627,C=CF,carcinogenic
+48414628,CC1=CC(=CC=C1)C=C,non-carcinogenic
+48414630,C=C(Cl)Cl,non-carcinogenic
+48414631,C=C(F)F,non-carcinogenic
+48414632,C=CN1CCCC1=O,carcinogenic
+48414633,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+],carcinogenic
+48414634,C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO,non-carcinogenic
+48414635,CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl.Cl,non-carcinogenic
+48414638,CC1=C(C(=CC=C1)C)NC2=NCCCS2.Cl,non-carcinogenic
+48414639,CC1=CC(=CC=C1)C,carcinogenic
+48414639,CC1=CC(=CC=C1)C,carcinogenic
+48414641,CC1=CC(=C(C=C1)N)C.Cl,non-carcinogenic
+48414642,CC1=CC(=C(C=C1)C)N.Cl,carcinogenic
+48414643,CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C,carcinogenic
+48414644,CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl,non-carcinogenic
+48414645,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl,non-carcinogenic
+48414646,CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl,non-carcinogenic
+48414647,C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O,non-carcinogenic
+48414648,C1=CC(=CC=C1N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],non-carcinogenic
+48414649,C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414651,C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO,non-carcinogenic
+48414652,CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)N4C)C.C(=CC(=O)O)C(=O)O,non-carcinogenic
+48414653,CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1,non-carcinogenic
+48414654,CC(=O)[O-].CC(=O)[O-].O.O.[Zn+2],non-carcinogenic
+48414657,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],carcinogenic
+48414658,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],carcinogenic
diff --git a/data/Carcinogenicity-Rat.json b/data/Carcinogenicity-Rat.json
new file mode 100644
index 0000000..6630c17
--- /dev/null
+++ b/data/Carcinogenicity-Rat.json
@@ -0,0 +1 @@
+{"species":"Rat","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1208","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Ignoring CID 7850/ SMILES C=CCCl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '7850', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 2347/ SMILES CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2, because PubChem activity is ''.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2347', all entries are ignored.","Ignoring CID 6423/ SMILES C([N+](=O)[O-])(Cl)(Cl)Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6423', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is 'Unspecified'.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3032604/ SMILES CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl, because PubChem activity is 'Unspecified'.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '3032604', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 5284462/ SMILES COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '5284462', all entries are ignored.","Ignoring CID 7499/ SMILES C=CC1CCC=CC1, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '7499', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]}
diff --git a/data/Carcinogenicity-Rat_(TD50).csv b/data/Carcinogenicity-Rat_(TD50).csv
new file mode 100644
index 0000000..cdab2ed
--- /dev/null
+++ b/data/Carcinogenicity-Rat_(TD50).csv
@@ -0,0 +1,573 @@
+SID,SMILES,-log10(Carcinogenicity-Rat_(TD50) [mmol/kg-bw/day])
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+48414633,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+],0.0788339493622613
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+48414657,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],0.8761483590329142
+48414658,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],0.03385826726096737
diff --git a/data/Carcinogenicity-Rat_(TD50).json b/data/Carcinogenicity-Rat_(TD50).json
new file mode 100644
index 0000000..79692af
--- /dev/null
+++ b/data/Carcinogenicity-Rat_(TD50).json
@@ -0,0 +1 @@
+{"species":"Rat (TD50)","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1208","unit":"mmol/kg-bw/day","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Ignoring CID 5324279/ SMILES CC=NO, because PubChem activity is ''.","Ignoring CID 1989/ SMILES CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6342/ SMILES CC#N, because PubChem activity is ''.","Ignoring CID 34209/ SMILES CC(=O)NC1=CC=CC2=C1CC3=CC=CC=C32, because PubChem activity is ''.","Ignoring CID 34210/ SMILES CC(=O)NC1=CC=CC2=C1C3=CC=CC=C3C2, because PubChem activity is ''.","Ignoring CID 2018/ SMILES CC(=O)NC1=CC=C(C=C1)CC(=O)O, because PubChem activity is ''.","Ignoring CID 12035/ SMILES CC(=O)NC(CS)C(=O)O, because PubChem activity is ''.","Ignoring CID 7847/ SMILES C=CC=O, because PubChem activity is ''.","Ignoring CID 62477/ SMILES CCOC(C=C)OCC, because PubChem activity is ''.","Ignoring CID 9577004/ SMILES C=CC=NO, because PubChem activity is ''.","Ignoring CID 6581/ SMILES C=CC(=O)O, because PubChem activity is ''.","Ignoring CID 5284337/ SMILES CCC(C)C1C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N)C)C(C)C)C)C, because PubChem activity is ''.","Ignoring CID 12364/ SMILES C(CCC(=O)N)CC(=O)N, because PubChem activity is ''.","Ignoring CID 14421/ SMILES COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1, because PubChem activity is ''.","Ignoring CID 30951/ SMILES C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl, because PubChem activity is ''.","Ignoring CID 9570071/ SMILES CC(C)(C=NOC(=O)NC)SC, because PubChem activity is ''.","Ignoring CID 24860538/ SMILES C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 23691965/ SMILES CCCCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 62452/ SMILES CCCCCCCCCC[N+](C)(C)[O-], because PubChem activity is ''.","Ignoring CID 204/ SMILES C1(C(=O)NC(=O)N1)NC(=O)N, because PubChem activity is ''.","Ignoring CID 7858/ SMILES C=CCO, because PubChem activity is ''.","Ignoring CID 7850/ SMILES C=CCCl, because PubChem activity is ''.","Ignoring CID 7838/ SMILES C=CCOCC1CO1, because PubChem activity is ''.","Ignoring CID 24856/ SMILES [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+], because PubChem activity is ''.","Ignoring CID 28207/ SMILES CCOC1=C(C=C(C=C1)NC(=O)C)N, because PubChem activity is ''.","Ignoring CID 8588/ SMILES CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31, because PubChem activity is ''.","Ignoring CID 84048/ SMILES C1=CC=C(C=C1)C2C(=O)N=C(O2)N.[OH-].[OH-].[Mg+2], because PubChem activity is ''.","Ignoring CID 564/ SMILES C(CCC(=O)O)CCN, because PubChem activity is ''.","Ignoring CID 93296/ SMILES C1=CC(=CC=C1N)N(CCO)CCO.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 5284342/ SMILES C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+], because PubChem activity is ''.","Ignoring CID 2164/ SMILES CCC1(C(=O)NC(=O)NC1=O)CCC(C)C, because PubChem activity is ''.","Ignoring CID 6055/ SMILES CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 23565/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O, because PubChem activity is ''.","Ignoring CID 637563/ SMILES CC=CC1=CC=C(C=C1)OC, because PubChem activity is ''.","Ignoring CID 7541/ SMILES C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6115/ SMILES C1=CC=C(C=C1)N, because PubChem activity is ''.","Ignoring CID 2734956/ SMILES COC1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 227/ SMILES C1=CC=C(C(=C1)C(=O)O)N, because PubChem activity is ''.","Ignoring CID 154914/ SMILES COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 38037/ SMILES C1=CC(=CC(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 63103/ SMILES C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 40470/ SMILES C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 38018/ SMILES C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 23677060/ SMILES O[As](=O)(O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 443495/ SMILES [O-][As]=O.[Na+], because PubChem activity is ''.","Ignoring CID 23424000/ SMILES C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+], because PubChem activity is ''.","Ignoring CID 54670067/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)O, because PubChem activity is ''.","Ignoring CID 134601/ SMILES COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N, because PubChem activity is ''.","Ignoring CID 2244/ SMILES CC(=O)OC1=CC=CC=C1C(=O)O, because PubChem activity is ''.","Ignoring CID 2247/ SMILES COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F, because PubChem activity is ''.","Ignoring CID 119274/ SMILES CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O.Cl, because PubChem activity is ''.","Ignoring CID 174174/ SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 65114/ SMILES C1=NN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O, because PubChem activity is ''.","Ignoring CID 2265/ SMILES CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-], because PubChem activity is ''.","Could not retrieve SMILES for CID '5324279', all entries are ignored.","Could not retrieve SMILES for CID '1989', all entries are ignored.","Could not retrieve SMILES for CID '6342', all entries are ignored.","Could not retrieve SMILES for CID '34209', all entries are ignored.","Could not retrieve SMILES for CID '34210', all entries are ignored.","Could not retrieve SMILES for CID '2018', all entries are ignored.","Could not retrieve SMILES for CID '12035', all entries are ignored.","Could not retrieve SMILES for CID '7847', all entries are ignored.","Could not retrieve SMILES for CID '62477', all entries are ignored.","Could not retrieve SMILES for CID '9577004', all entries are ignored.","Could not retrieve SMILES for CID '6581', all entries are ignored.","Could not retrieve SMILES for CID '5284337', all entries are ignored.","Could not retrieve SMILES for CID '12364', all entries are ignored.","Could not retrieve SMILES for CID '14421', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '30951', all entries are ignored.","Could not retrieve SMILES for CID '9570071', all entries are ignored.","Could not retrieve SMILES for CID '24860538', all entries are ignored.","Could not retrieve SMILES for CID '23691965', all entries are ignored.","Could not retrieve SMILES for CID '62452', all entries are ignored.","Could not retrieve SMILES for CID '204', all entries are ignored.","Could not retrieve SMILES for CID '7858', all entries are ignored.","Could not retrieve SMILES for CID '7850', all entries are ignored.","Could not retrieve SMILES for CID '7838', all entries are ignored.","Could not retrieve SMILES for CID '24856', all entries are ignored.","Could not retrieve SMILES for CID '28207', all entries are ignored.","Could not retrieve SMILES for CID '8588', all entries are ignored.","Could not retrieve SMILES for CID '84048', all entries are ignored.","Could not retrieve SMILES for CID '564', all entries are ignored.","Could not retrieve SMILES for CID '93296', all entries are ignored.","Could not retrieve SMILES for CID '5284342', all entries are ignored.","Could not retrieve SMILES for CID '2164', all entries are ignored.","Could not retrieve SMILES for CID '6055', all entries are ignored.","Could not retrieve SMILES for CID '23565', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '637563', all entries are ignored.","Could not retrieve SMILES for CID '7541', all entries are ignored.","Could not retrieve SMILES for CID '6115', all entries are ignored.","Could not retrieve SMILES for CID '2734956', all entries are ignored.","Could not retrieve SMILES for CID '227', all entries are ignored.","Could not retrieve SMILES for CID '154914', all entries are ignored.","Could not retrieve SMILES for CID '38037', all entries are ignored.","Could not retrieve SMILES for CID '63103', all entries are ignored.","Could not retrieve SMILES for CID '40470', all entries are ignored.","Could not retrieve SMILES for CID '38018', all entries are ignored.","Could not retrieve SMILES for CID '23677060', all entries are ignored.","Could not retrieve SMILES for CID '443495', all entries are ignored.","Could not retrieve SMILES for CID '23424000', all entries are ignored.","Could not retrieve SMILES for CID '54670067', all entries are ignored.","Could not retrieve SMILES for CID '134601', all entries are ignored.","Could not retrieve SMILES for CID '2244', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2247', all entries are ignored.","Could not retrieve SMILES for CID '119274', all entries are ignored.","Could not retrieve SMILES for CID '174174', all entries are ignored.","Could not retrieve SMILES for CID '65114', all entries are ignored.","Could not retrieve SMILES for CID '2265', all entries are ignored.","Ignoring CID 65948/ SMILES CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C, because PubChem activity is ''.","Ignoring CID 33557/ SMILES [N-]=[N+]=[N-].[Na+], because PubChem activity is ''.","Ignoring CID 2268/ SMILES COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1, because PubChem activity is ''.","Ignoring CID 6211/ SMILES C1C(=O)NC(=O)NC1=O, because PubChem activity is ''.","Ignoring CID 10980/ SMILES CC(=O)[O-].CC(=O)[O-].[Ba+2], because PubChem activity is ''.","Ignoring CID 5284346/ SMILES O.O.[Cl-].[Cl-].[Ba+2], because PubChem activity is ''.","Ignoring CID 127824/ SMILES C1=CC(=CC=C1C(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 240/ SMILES C1=CC=C(C=C1)C=O, because PubChem activity is ''.","Ignoring CID 517055/ SMILES C1=CC=C(C=C1)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 7064/ SMILES C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N, because PubChem activity is ''.","Ignoring CID 243/ SMILES C1=CC=C(C=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 8400/ SMILES C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 7220/ SMILES C1=CC2=NNN=C2C=C1, because PubChem activity is ''.","Ignoring CID 8785/ SMILES CC(=O)OCC1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 244/ SMILES C1=CC=C(C=C1)CO, because PubChem activity is ''.","Ignoring CID 7503/ SMILES C1=CC=C(C=C1)CCl, because PubChem activity is ''.","Ignoring CID 8425/ SMILES C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O, because PubChem activity is ''.","Ignoring CID 2346/ SMILES C1=CC=C(C=C1)CN=C=S, because PubChem activity is ''.","Ignoring CID 18170/ SMILES C1=CC=C(C=C1)CSC#N, because PubChem activity is ''.","Ignoring CID 26077/ SMILES [Be+2].[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5284347/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2N.Cl, because PubChem activity is ''.","Ignoring CID 16682746/ SMILES CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC, because PubChem activity is ''.","Ignoring CID 7944/ SMILES CC(CCl)OC(C)CCl, because PubChem activity is ''.","Ignoring CID 5382/ SMILES C1=CC(=CC=C1OC2=C(C=C(C=N2)Cl)Cl)OC3=C(C=C(C=N3)Cl)Cl, because PubChem activity is ''.","Ignoring CID 42648/ SMILES C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CS3)N(CCO)CCO, because PubChem activity is ''.","Ignoring CID 8086/ SMILES CC(CNCC(C)O)O, because PubChem activity is ''.","Ignoring CID 6328152/ SMILES O=[Bi].Cl, because PubChem activity is ''.","Ignoring CID 6623/ SMILES CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 17293/ SMILES CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 19700/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 2723854/ SMILES C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 36383/ SMILES C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 8133/ SMILES CCCCOCCO, because PubChem activity is ''.","Ignoring CID 8005/ SMILES CCCCCl, because PubChem activity is ''.","Ignoring CID 6929/ SMILES CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO, because PubChem activity is ''.","Ignoring CID 17004/ SMILES CC1=CC(=C(C=C1)O)C(C)(C)C, because PubChem activity is ''.","Ignoring CID 135464373/ SMILES CCCCN(C(=N)N[N+](=O)[O-])N=O, because PubChem activity is ''.","Ignoring CID 31404/ SMILES CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C, because PubChem activity is ''.","Ignoring CID 12902/ SMILES CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C, because PubChem activity is ''.","Ignoring CID 7393/ SMILES CC(C)(C)C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 11595/ SMILES CCCCNC(=O)N, because PubChem activity is ''.","Ignoring CID 7302/ SMILES C1CC(=O)OC1, because PubChem activity is ''.","Ignoring CID 10986/ SMILES CC(=O)[O-].CC(=O)[O-].[Cd+2], because PubChem activity is ''.","Ignoring CID 5284356/ SMILES O.[Cl-].[Cl-].[Cd+2], because PubChem activity is ''.","Ignoring CID 16211218/ SMILES O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2], because PubChem activity is ''.","Ignoring CID 2519/ SMILES CN1C=NC2=C1C(=O)N(C(=O)N2C)C, because PubChem activity is ''.","Ignoring CID 6116/ SMILES CC(=O)[O-].CC(=O)[O-].[Ca+2], because PubChem activity is ''.","Ignoring CID 5284359/ SMILES [Cl-].[Cl-].[Ca+2], because PubChem activity is ''.","Ignoring CID 13144/ SMILES CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2], because PubChem activity is ''.","Ignoring CID 5284360/ SMILES CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N.CS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 2540/ SMILES CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6, because PubChem activity is ''.","Ignoring CID 7768/ SMILES C1CCC(=O)NCC1, because PubChem activity is ''.","Ignoring CID 8480/ SMILES C1=CC(=CC=C1NC(=O)N)[As](=O)(O)O, because PubChem activity is ''.","Ignoring CID 6488/ SMILES CCC(CC)(C(=O)NC(=O)N)Br, because PubChem activity is ''.","Ignoring CID 5280489/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C, because PubChem activity is ''.","Could not retrieve SMILES for CID '65948', all entries are ignored.","Could not retrieve SMILES for CID '33557', all entries are ignored.","Could not retrieve SMILES for CID '2268', all entries are ignored.","Could not retrieve SMILES for CID '6211', all entries are ignored.","Could not retrieve SMILES for CID '10980', all entries are ignored.","Could not retrieve SMILES for CID '5284346', all entries are ignored.","Could not retrieve SMILES for CID '127824', all entries are ignored.","Could not retrieve SMILES for CID '240', all entries are ignored.","Could not retrieve SMILES for CID '517055', all entries are ignored.","Could not retrieve SMILES for CID '7064', all entries are ignored.","Could not retrieve SMILES for CID '243', all entries are ignored.","Could not retrieve SMILES for CID '8400', all entries are ignored.","Could not retrieve SMILES for CID '7220', all entries are ignored.","Could not retrieve SMILES for CID '8785', all entries are ignored.","Could not retrieve SMILES for CID '244', all entries are ignored.","Could not retrieve SMILES for CID '7503', all entries are ignored.","Could not retrieve SMILES for CID '8425', all entries are ignored.","Could not retrieve SMILES for CID '2346', all entries are ignored.","Could not retrieve SMILES for CID '18170', all entries are ignored.","Could not retrieve SMILES for CID '26077', all entries are ignored.","Could not retrieve SMILES for CID '5284347', all entries are ignored.","Could not retrieve SMILES for CID '16682746', all entries are ignored.","Could not retrieve SMILES for CID '7944', all entries are ignored.","Could not retrieve SMILES for CID '5382', all entries are ignored.","Could not retrieve SMILES for CID '42648', all entries are ignored.","Could not retrieve SMILES for CID '8086', all entries are ignored.","Could not retrieve SMILES for CID '6328152', all entries are ignored.","Could not retrieve SMILES for CID '6623', all entries are ignored.","Could not retrieve SMILES for CID '17293', all entries are ignored.","Could not retrieve SMILES for CID '19700', all entries are ignored.","Could not retrieve SMILES for CID '2723854', all entries are ignored.","Could not retrieve SMILES for CID '36383', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '8133', all entries are ignored.","Could not retrieve SMILES for CID '8005', all entries are ignored.","Could not retrieve SMILES for CID '6929', all entries are ignored.","Could not retrieve SMILES for CID '17004', all entries are ignored.","Could not retrieve SMILES for CID '135464373', all entries are ignored.","Could not retrieve SMILES for CID '31404', all entries are ignored.","Could not retrieve SMILES for CID '12902', all entries are ignored.","Could not retrieve SMILES for CID '7393', all entries are ignored.","Could not retrieve SMILES for CID '11595', all entries are ignored.","Could not retrieve SMILES for CID '7302', all entries are ignored.","Could not retrieve SMILES for CID '10986', all entries are ignored.","Could not retrieve SMILES for CID '5284356', all entries are ignored.","Could not retrieve SMILES for CID '16211218', all entries are ignored.","Could not retrieve SMILES for CID '2519', all entries are ignored.","Could not retrieve SMILES for CID '6116', all entries are ignored.","Could not retrieve SMILES for CID '5284359', all entries are ignored.","Could not retrieve SMILES for CID '13144', all entries are ignored.","Could not retrieve SMILES for CID '5284360', all entries are ignored.","Could not retrieve SMILES for CID '2540', all entries are ignored.","Could not retrieve SMILES for CID '7768', all entries are ignored.","Could not retrieve SMILES for CID '8480', all entries are ignored.","Could not retrieve SMILES for CID '6488', all entries are ignored.","Could not retrieve SMILES for CID '5280489', all entries are ignored.","Ignoring CID 2662/ SMILES CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F, because PubChem activity is ''.","Ignoring CID 2663/ SMILES CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C, because PubChem activity is ''.","Ignoring CID 83927/ SMILES CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 2707/ SMILES C(C(Cl)(Cl)Cl)(O)O, because PubChem activity is ''.","Ignoring CID 8630/ SMILES C1=C(C=C(C(=C1C(=O)O)Cl)N)Cl, because PubChem activity is ''.","Ignoring CID 5959/ SMILES C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 24860539/ SMILES C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284361/ SMILES CCC(CCC(C(CC(C(C(CCl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284362/ SMILES CCCC(CCC(CCC(CCC(CCC(CCC(CCC(C)Cl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 24526/ SMILES ClCl, because PubChem activity is ''.","Ignoring CID 6/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 6945/ SMILES C1=CC=C(C(=C1)[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 7474/ SMILES C1=CC(=CC=C1[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 22584/ SMILES C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 31370/ SMILES CC(CCl)O, because PubChem activity is ''.","Ignoring CID 7255/ SMILES CC1=C(C=C(C=C1)N)Cl, because PubChem activity is ''.","Ignoring CID 7260/ SMILES CC1=C(C=C(C=C1)Cl)N, because PubChem activity is ''.","Ignoring CID 18487/ SMILES CC1=C(C=CC(=C1)Cl)N.Cl, because PubChem activity is ''.","Ignoring CID 10757/ SMILES C1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 8805/ SMILES CC(=O)NC1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 7812/ SMILES C1=CC(=CC=C1N)Cl, because PubChem activity is ''.","Ignoring CID 17604/ SMILES C1=CC=C(C(=C1)C=C(C#N)C#N)Cl, because PubChem activity is ''.","Ignoring CID 10522/ SMILES CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O, because PubChem activity is ''.","Ignoring CID 31296/ SMILES C(Cl)(Br)Br, because PubChem activity is ''.","Ignoring CID 6372/ SMILES C(F)(F)Cl, because PubChem activity is ''.","Ignoring CID 6337/ SMILES CCCl, because PubChem activity is ''.","Ignoring CID 13836/ SMILES C[N+](C)(C)CCCl.[Cl-], because PubChem activity is ''.","Ignoring CID 23392/ SMILES C1=CC=NC(=C1)CCl.Cl, because PubChem activity is ''.","Ignoring CID 119175/ SMILES CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C, because PubChem activity is ''.","Ignoring CID 16685/ SMILES C1=CC(=CC=C1SC2=CC(=C(C=C2Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6423/ SMILES C([N+](=O)[O-])(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 17822/ SMILES C(C(F)(F)F)(F)Cl, because PubChem activity is ''.","Ignoring CID 5284366/ SMILES C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 2727/ SMILES CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6209/ SMILES C[N+](C)(C)CCO.[Cl-], because PubChem activity is ''.","Ignoring CID 517277/ SMILES O=[Cr]O[Cr]=O, because PubChem activity is ''.","Ignoring CID 14012/ SMILES CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3], because PubChem activity is ''.","Ignoring CID 2756/ SMILES CC1=C(N=CN1)CSCCNC(=NC)NC#N, because PubChem activity is ''.","Ignoring CID 637511/ SMILES C1=CC=C(C=C1)C=CC=O, because PubChem activity is ''.","Ignoring CID 638011/ SMILES CC(=CCCC(=CC=O)C)C, because PubChem activity is ''.","Ignoring CID 311/ SMILES C(C(=O)O)C(CC(=O)O)(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 71697/ SMILES CC(C)(C(=O)O)OCC1=CC=C(C=C1)C2=CC=C(C=C2)Cl, because PubChem activity is ''.","Ignoring CID 14992/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N, because PubChem activity is ''.","Ignoring CID 16307/ SMILES C1=CC(=CC(=C1)Cl)C2=CC(=CC=C2)Cl, because PubChem activity is ''.","Ignoring CID 5284371/ SMILES CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O, because PubChem activity is ''.","Ignoring CID 220401/ SMILES CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC, because PubChem activity is ''.","Ignoring CID 63257/ SMILES CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC(=CC=C3)O, because PubChem activity is ''.","Ignoring CID 2871/ SMILES CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C, because PubChem activity is ''.","Ignoring CID 10005/ SMILES C(#N)N=C(N)N, because PubChem activity is ''.","Ignoring CID 23665706/ SMILES C1CCC(CC1)NS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 25051/ SMILES C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N, because PubChem activity is ''.","Ignoring CID 444041/ SMILES C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O, because PubChem activity is ''.","Ignoring CID 7967/ SMILES C1CCC(=O)CC1, because PubChem activity is ''.","Ignoring CID 2723770/ SMILES C1CCC(CC1)N.Cl, because PubChem activity is ''.","Ignoring CID 88275/ SMILES C1CCC(CC1)N.OS(=O)(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2662', all entries are ignored.","Could not retrieve SMILES for CID '2663', all entries are ignored.","Could not retrieve SMILES for CID '83927', all entries are ignored.","Could not retrieve SMILES for CID '2707', all entries are ignored.","Could not retrieve SMILES for CID '8630', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5959', all entries are ignored.","Could not retrieve SMILES for CID '24860539', all entries are ignored.","Could not retrieve SMILES for CID '5284361', all entries are ignored.","Could not retrieve SMILES for CID '5284362', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24526', all entries are ignored.","Could not retrieve SMILES for CID '6', all entries are ignored.","Could not retrieve SMILES for CID '6945', all entries are ignored.","Could not retrieve SMILES for CID '7474', all entries are ignored.","Could not retrieve SMILES for CID '22584', all entries are ignored.","Could not retrieve SMILES for CID '31370', all entries are ignored.","Could not retrieve SMILES for CID '7255', all entries are ignored.","Could not retrieve SMILES for CID '7260', all entries are ignored.","Could not retrieve SMILES for CID '18487', all entries are ignored.","Could not retrieve SMILES for CID '10757', all entries are ignored.","Could not retrieve SMILES for CID '8805', all entries are ignored.","Could not retrieve SMILES for CID '7812', all entries are ignored.","Could not retrieve SMILES for CID '17604', all entries are ignored.","Could not retrieve SMILES for CID '10522', all entries are ignored.","Could not retrieve SMILES for CID '31296', all entries are ignored.","Could not retrieve SMILES for CID '6372', all entries are ignored.","Could not retrieve SMILES for CID '6337', all entries are ignored.","Could not retrieve SMILES for CID '13836', all entries are ignored.","Could not retrieve SMILES for CID '23392', all entries are ignored.","Could not retrieve SMILES for CID '119175', all entries are ignored.","Could not retrieve SMILES for CID '16685', all entries are ignored.","Could not retrieve SMILES for CID '6423', all entries are ignored.","Could not retrieve SMILES for CID '17822', all entries are ignored.","Could not retrieve SMILES for CID '5284366', all entries are ignored.","Could not retrieve SMILES for CID '2727', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6209', all entries are ignored.","Could not retrieve SMILES for CID '517277', all entries are ignored.","Could not retrieve SMILES for CID '14012', all entries are ignored.","Could not retrieve SMILES for CID '2756', all entries are ignored.","Could not retrieve SMILES for CID '637511', all entries are ignored.","Could not retrieve SMILES for CID '638011', all entries are ignored.","Could not retrieve SMILES for CID '311', all entries are ignored.","Could not retrieve SMILES for CID '71697', all entries are ignored.","Could not retrieve SMILES for CID '14992', all entries are ignored.","Could not retrieve SMILES for CID '16307', all entries are ignored.","Could not retrieve SMILES for CID '5284371', all entries are ignored.","Could not retrieve SMILES for CID '220401', all entries are ignored.","Could not retrieve SMILES for CID '63257', all entries are ignored.","Could not retrieve SMILES for CID '2871', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '10005', all entries are ignored.","Could not retrieve SMILES for CID '23665706', all entries are ignored.","Could not retrieve SMILES for CID '25051', all entries are ignored.","Could not retrieve SMILES for CID '444041', all entries are ignored.","Could not retrieve SMILES for CID '7967', all entries are ignored.","Could not retrieve SMILES for CID '2723770', all entries are ignored.","Could not retrieve SMILES for CID '88275', all entries are ignored.","Ignoring CID 5284373/ SMILES CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C, because PubChem activity is ''.","Ignoring CID 60960/ SMILES C(C(C(=O)O)N)S.Cl, because PubChem activity is ''.","Ignoring CID 6294/ SMILES C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3035/ SMILES C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 189821/ SMILES CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)COC(=O)C, because PubChem activity is ''.","Ignoring CID 40585/ SMILES CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C, because PubChem activity is ''.","Ignoring CID 8550/ SMILES COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC, because PubChem activity is ''.","Ignoring CID 5743/ SMILES CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C, because PubChem activity is ''.","Ignoring CID 8560/ SMILES C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C, because PubChem activity is ''.","Ignoring CID 5284377/ SMILES C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 8715/ SMILES C1=CC(=C(C=C1N)N)O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 27324/ SMILES CC1=C(C=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 22856/ SMILES CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 3016/ SMILES CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 3017/ SMILES CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C, because PubChem activity is ''.","Ignoring CID 9216/ SMILES C1=CC=C2C(=C1)OC3=CC=CC=C3O2, because PubChem activity is ''.","Ignoring CID 3036234/ SMILES CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C.Cl, because PubChem activity is ''.","Ignoring CID 154903/ SMILES C1=CC2=C(C=C(C=C2Br)Br)N=C1, because PubChem activity is ''.","Ignoring CID 16682740/ SMILES CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 11860/ SMILES C1=C(C=C(C(=C1Cl)N)Cl)N, because PubChem activity is ''.","Ignoring CID 7239/ SMILES C1=CC=C(C(=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 36613/ SMILES C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl, because PubChem activity is ''.","Ignoring CID 6391/ SMILES C(F)(F)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6625/ SMILES C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6365/ SMILES CC(Cl)Cl, because PubChem activity is ''.","Ignoring CID 8449/ SMILES C1=CC(=C(C=C1Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 1486/ SMILES C1=CC(=C(C=C1Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 6564/ SMILES CC(CCl)Cl, because PubChem activity is ''.","Ignoring CID 8268/ SMILES C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl, because PubChem activity is ''.","Ignoring CID 727200/ SMILES C1CCC(CC1)NC(=S)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6673/ SMILES C1C2C3CC4C(C3C1C5C2O5)O4, because PubChem activity is ''.","Ignoring CID 969491/ SMILES C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 557083/ SMILES C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6, because PubChem activity is ''.","Ignoring CID 11254/ SMILES C1C(O1)C2CO2, because PubChem activity is ''.","Ignoring CID 4284/ SMILES CCN(CC)C(=O)C1=CC=CC(=C1)C, because PubChem activity is ''.","Ignoring CID 2730/ SMILES CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 16768/ SMILES CCC(CC)C(=O)NC(=O)N, because PubChem activity is ''.","Ignoring CID 636417/ SMILES CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl, because PubChem activity is ''.","Ignoring CID 12051/ SMILES CCN(CC)C=O, because PubChem activity is ''.","Ignoring CID 5271566/ SMILES CCOC(=O)C=CC(=O)OCC, because PubChem activity is ''.","Ignoring CID 3009/ SMILES C(CC(C(F)F)(C(=O)O)N)CN, because PubChem activity is ''.","Ignoring CID 99681/ SMILES C1N=C(NC(=O)N1C2C(C(C(O2)CO)O)O)N, because PubChem activity is ''.","Ignoring CID 5283748/ SMILES CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C, because PubChem activity is ''.","Ignoring CID 590836/ SMILES CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C, because PubChem activity is ''.","Ignoring CID 636407/ SMILES CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O.Cl, because PubChem activity is ''.","Ignoring CID 3081/ SMILES CC1(C(=O)NC(=O)O1)C, because PubChem activity is ''.","Ignoring CID 3082/ SMILES CNC(=O)CSP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 5284385/ SMILES COC1=CC(=C(C=C1)N)OC.Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '5284373', all entries are ignored.","Could not retrieve SMILES for CID '60960', all entries are ignored.","Could not retrieve SMILES for CID '6294', all entries are ignored.","Could not retrieve SMILES for CID '3035', all entries are ignored.","Could not retrieve SMILES for CID '189821', all entries are ignored.","Could not retrieve SMILES for CID '40585', all entries are ignored.","Could not retrieve SMILES for CID '8550', all entries are ignored.","Could not retrieve SMILES for CID '5743', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '8560', all entries are ignored.","Could not retrieve SMILES for CID '5284377', all entries are ignored.","Could not retrieve SMILES for CID '8715', all entries are ignored.","Could not retrieve SMILES for CID '27324', all entries are ignored.","Could not retrieve SMILES for CID '22856', all entries are ignored.","Could not retrieve SMILES for CID '3016', all entries are ignored.","Could not retrieve SMILES for CID '3017', all entries are ignored.","Could not retrieve SMILES for CID '9216', all entries are ignored.","Could not retrieve SMILES for CID '3036234', all entries are ignored.","Could not retrieve SMILES for CID '154903', all entries are ignored.","Could not retrieve SMILES for CID '16682740', all entries are ignored.","Could not retrieve SMILES for CID '11860', all entries are ignored.","Could not retrieve SMILES for CID '7239', all entries are ignored.","Could not retrieve SMILES for CID '36613', all entries are ignored.","Could not retrieve SMILES for CID '6391', all entries are ignored.","Could not retrieve SMILES for CID '6625', all entries are ignored.","Could not retrieve SMILES for CID '6365', all entries are ignored.","Could not retrieve SMILES for CID '8449', all entries are ignored.","Could not retrieve SMILES for CID '1486', all entries are ignored.","Could not retrieve SMILES for CID '6564', all entries are ignored.","Could not retrieve SMILES for CID '8268', all entries are ignored.","Could not retrieve SMILES for CID '727200', all entries are ignored.","Could not retrieve SMILES for CID '6673', all entries are ignored.","Could not retrieve SMILES for CID '969491', all entries are ignored.","Could not retrieve SMILES for CID '557083', all entries are ignored.","Could not retrieve SMILES for CID '11254', all entries are ignored.","Could not retrieve SMILES for CID '4284', all entries are ignored.","Could not retrieve SMILES for CID '2730', all entries are ignored.","Could not retrieve SMILES for CID '16768', all entries are ignored.","Could not retrieve SMILES for CID '636417', all entries are ignored.","Could not retrieve SMILES for CID '12051', all entries are ignored.","Could not retrieve SMILES for CID '5271566', all entries are ignored.","Could not retrieve SMILES for CID '3009', all entries are ignored.","Could not retrieve SMILES for CID '99681', all entries are ignored.","Could not retrieve SMILES for CID '5283748', all entries are ignored.","Could not retrieve SMILES for CID '590836', all entries are ignored.","Could not retrieve SMILES for CID '636407', all entries are ignored.","Could not retrieve SMILES for CID '3081', all entries are ignored.","Could not retrieve SMILES for CID '3082', all entries are ignored.","Could not retrieve SMILES for CID '5284385', all entries are ignored.","Ignoring CID 164788/ SMILES COC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)OC, because PubChem activity is ''.","Ignoring CID 4180030/ SMILES COC1=CC2=C(C(=C1)OC)C3=C(CCC3=O)C(=O)O2, because PubChem activity is ''.","Ignoring CID 135957/ SMILES COC1=CC2=C(C3=C(C(=O)CC3)C(=O)O2)C(=C1)OC, because PubChem activity is ''.","Ignoring CID 25815/ SMILES CC(=O)NCCSP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 77459/ SMILES CN(C(=O)C1=CC=CC=C1C(=O)N(C)N=O)N=O, because PubChem activity is ''.","Ignoring CID 8441/ SMILES COC(=O)C1=CC=C(C=C1)C(=O)OC, because PubChem activity is ''.","Ignoring CID 31374/ SMILES CC(=O)N(C)C, because PubChem activity is ''.","Ignoring CID 14184/ SMILES CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 6896/ SMILES CC1=C(C(=CC=C1)C)N, because PubChem activity is ''.","Ignoring CID 90509/ SMILES CC1(C(=O)NC(=O)NC1=O)C, because PubChem activity is ''.","Ignoring CID 15433/ SMILES CCCCCCCCCCCC[N+](C)(C)[O-], because PubChem activity is ''.","Ignoring CID 6228/ SMILES CN(C)C=O, because PubChem activity is ''.","Ignoring CID 5976/ SMILES CN(C)N, because PubChem activity is ''.","Ignoring CID 2723631/ SMILES CNC(=S)NC, because PubChem activity is ''.","Ignoring CID 147300/ SMILES CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OS(=O)(=O)C, because PubChem activity is ''.","Ignoring CID 7549/ SMILES C1N2CN(CN1CN(C2)N=O)N=O, because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6531/ SMILES CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC, because PubChem activity is ''.","Ignoring CID 8980/ SMILES CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 6319/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 1775/ SMILES C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 5101732/ SMILES CCCN(CCC)C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)[O-], because PubChem activity is ''.","Ignoring CID 6537503/ SMILES CCC(O)OC(CC)O, because PubChem activity is ''.","Ignoring CID 522325/ SMILES CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 135414245/ SMILES C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 2724564/ SMILES C(=S)(N)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 2777982/ SMILES C(=S)(C(=S)N)N, because PubChem activity is ''.","Ignoring CID 5284391/ SMILES CCCCCCCCCCCCC(=O)COC1=C(C(=O)OC1C(CO)O)O, because PubChem activity is ''.","Ignoring CID 836/ SMILES C1=CC(=C(C=C1CC(C(=O)O)N)O)O, because PubChem activity is ''.","Ignoring CID 65340/ SMILES C1=CC(=C(C=C1CCN)O)O.Cl, because PubChem activity is ''.","Ignoring CID 38668/ SMILES C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F, because PubChem activity is ''.","Ignoring CID 5284392/ SMILES C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 163838/ SMILES CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl, because PubChem activity is ''.","Ignoring CID 5281855/ SMILES C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O, because PubChem activity is ''.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 3220/ SMILES CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O, because PubChem activity is ''.","Ignoring CID 3224/ SMILES C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 12358480/ SMILES C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5359318/ SMILES CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is ''.","Ignoring CID 54680695/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5284394/ SMILES CCCCCCCCCCCCCCCCCC(=O)[O-].CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O, because PubChem activity is ''.","Ignoring CID 3261/ SMILES C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 31586/ SMILES CC12CCC3C(C1CCC2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl, because PubChem activity is ''.","Ignoring CID 2761171/ SMILES CCC1=NC=CC(=C1)C(=S)N, because PubChem activity is ''.","Ignoring CID 3293/ SMILES CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C, because PubChem activity is ''.","Ignoring CID 92185/ SMILES CCSCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 6295/ SMILES CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6501/ SMILES CCOC(=O)C1C(O1)(C)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 519829/ SMILES CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 150736/ SMILES CCOC1=C(C(=O)OC1C(CO)O)O, because PubChem activity is ''.","Ignoring CID 7833/ SMILES C1CC2C(O2)CC1C3CO3, because PubChem activity is ''.","Ignoring CID 7720/ SMILES CCCCC(CC)CO, because PubChem activity is ''.","Ignoring CID 7641/ SMILES CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC, because PubChem activity is ''.","Could not retrieve SMILES for CID '164788', all entries are ignored.","Could not retrieve SMILES for CID '4180030', all entries are ignored.","Could not retrieve SMILES for CID '135957', all entries are ignored.","Could not retrieve SMILES for CID '25815', all entries are ignored.","Could not retrieve SMILES for CID '77459', all entries are ignored.","Could not retrieve SMILES for CID '8441', all entries are ignored.","Could not retrieve SMILES for CID '31374', all entries are ignored.","Could not retrieve SMILES for CID '14184', all entries are ignored.","Could not retrieve SMILES for CID '6896', all entries are ignored.","Could not retrieve SMILES for CID '90509', all entries are ignored.","Could not retrieve SMILES for CID '15433', all entries are ignored.","Could not retrieve SMILES for CID '6228', all entries are ignored.","Could not retrieve SMILES for CID '5976', all entries are ignored.","Could not retrieve SMILES for CID '2723631', all entries are ignored.","Could not retrieve SMILES for CID '147300', all entries are ignored.","Could not retrieve SMILES for CID '7549', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '6531', all entries are ignored.","Could not retrieve SMILES for CID '8980', all entries are ignored.","Could not retrieve SMILES for CID '6319', all entries are ignored.","Could not retrieve SMILES for CID '1775', all entries are ignored.","Could not retrieve SMILES for CID '5101732', all entries are ignored.","Could not retrieve SMILES for CID '6537503', all entries are ignored.","Could not retrieve SMILES for CID '522325', all entries are ignored.","Could not retrieve SMILES for CID '135414245', all entries are ignored.","Could not retrieve SMILES for CID '2724564', all entries are ignored.","Could not retrieve SMILES for CID '2777982', all entries are ignored.","Could not retrieve SMILES for CID '5284391', all entries are ignored.","Could not retrieve SMILES for CID '836', all entries are ignored.","Could not retrieve SMILES for CID '65340', all entries are ignored.","Could not retrieve SMILES for CID '38668', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284392', all entries are ignored.","Could not retrieve SMILES for CID '163838', all entries are ignored.","Could not retrieve SMILES for CID '5281855', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Could not retrieve SMILES for CID '3220', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3224', all entries are ignored.","Could not retrieve SMILES for CID '12358480', all entries are ignored.","Could not retrieve SMILES for CID '5359318', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '54680695', all entries are ignored.","Could not retrieve SMILES for CID '5284394', all entries are ignored.","Could not retrieve SMILES for CID '3261', all entries are ignored.","Could not retrieve SMILES for CID '31586', all entries are ignored.","Could not retrieve SMILES for CID '2761171', all entries are ignored.","Could not retrieve SMILES for CID '3293', all entries are ignored.","Could not retrieve SMILES for CID '92185', all entries are ignored.","Could not retrieve SMILES for CID '6295', all entries are ignored.","Could not retrieve SMILES for CID '6501', all entries are ignored.","Could not retrieve SMILES for CID '519829', all entries are ignored.","Could not retrieve SMILES for CID '150736', all entries are ignored.","Could not retrieve SMILES for CID '7833', all entries are ignored.","Could not retrieve SMILES for CID '7720', all entries are ignored.","Could not retrieve SMILES for CID '7641', all entries are ignored.","Ignoring CID 72060/ SMILES CCC(C1=CC=CC=C1)C(=O)NC(=O)N, because PubChem activity is ''.","Ignoring CID 9270/ SMILES CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C, because PubChem activity is ''.","Ignoring CID 3308/ SMILES CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O, because PubChem activity is ''.","Ignoring CID 3314/ SMILES COC1=C(C=CC(=C1)CC=C)O, because PubChem activity is ''.","Ignoring CID 59694/ SMILES C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.Cl, because PubChem activity is ''.","Ignoring CID 23668198/ SMILES CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3346/ SMILES CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC, because PubChem activity is ''.","Ignoring CID 3347/ SMILES CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 166033/ SMILES [Cl-].[Cl-].[Cl-].[Fe+3], because PubChem activity is ''.","Ignoring CID 41022/ SMILES CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F, because PubChem activity is ''.","Ignoring CID 16562/ SMILES CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F, because PubChem activity is ''.","Ignoring CID 5235/ SMILES [F-].[Na+], because PubChem activity is ''.","Ignoring CID 3385/ SMILES C1=C(C(=O)NC(=O)N1)F, because PubChem activity is ''.","Ignoring CID 62857/ SMILES CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl, because PubChem activity is ''.","Ignoring CID 35961/ SMILES C1=COC(=C1)C2=CSC(=N2)NNC=O, because PubChem activity is ''.","Ignoring CID 2775486/ SMILES C(=O)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 9570107/ SMILES C1=COC(=C1)C=NNC(=O)N, because PubChem activity is ''.","Ignoring CID 3440/ SMILES C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl, because PubChem activity is ''.","Ignoring CID 5284397/ SMILES CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO, because PubChem activity is ''.","Ignoring CID 370/ SMILES C1=C(C=C(C(=C1O)O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 37147/ SMILES CC(C)(CCCCCCC(C)(C)CO)CO, because PubChem activity is ''.","Ignoring CID 1549026/ SMILES CC(=CCCC(=CCOC(=O)C)C)C, because PubChem activity is ''.","Ignoring CID 3485/ SMILES C(CC=O)CC=O, because PubChem activity is ''.","Ignoring CID 753/ SMILES C(C(CO)O)O, because PubChem activity is ''.","Ignoring CID 753/ SMILES C(C(CO)O)O, because PubChem activity is ''.","Ignoring CID 7290/ SMILES C(C(CCl)O)O, because PubChem activity is ''.","Ignoring CID 13002/ SMILES C1C(O1)C=O, because PubChem activity is ''.","Ignoring CID 10114/ SMILES CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C, because PubChem activity is ''.","Ignoring CID 16887/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 3589/ SMILES C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 14276/ SMILES C1CCCNCCC1, because PubChem activity is ''.","Ignoring CID 8127/ SMILES CCCCCCCN, because PubChem activity is ''.","Ignoring CID 6478/ SMILES C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3598/ SMILES C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl, because PubChem activity is ''.","Ignoring CID 4101/ SMILES C1N2CN3CN1CN(C2)C3, because PubChem activity is ''.","Ignoring CID 12332/ SMILES CCCCCC(=O)N, because PubChem activity is ''.","Ignoring CID 8058/ SMILES CCCCCC, because PubChem activity is ''.","Ignoring CID 119193/ SMILES CCCCCCOC1=C(C(=C(C(=C1)C)O)C)C, because PubChem activity is ''.","Ignoring CID 3610/ SMILES CCCCCCC1=C(C=C(C=C1)O)O, because PubChem activity is ''.","Ignoring CID 66091/ SMILES C1=C(NC=N1)CC(C(=O)O)N.Cl, because PubChem activity is ''.","Ignoring CID 98613/ SMILES C1=CC=C(C=C1)C2=CSC(=N2)NN, because PubChem activity is ''.","Ignoring CID 313/ SMILES Cl, because PubChem activity is ''.","Ignoring CID 3639/ SMILES C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl, because PubChem activity is ''.","Ignoring CID 5754/ SMILES CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O, because PubChem activity is ''.","Ignoring CID 3014728/ SMILES CC(=O)NC1=C(C=C(C=C1)C2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 20376/ SMILES C1=CC=C(C=C1)C2=CC(=C(C=C2)N)O, because PubChem activity is ''.","Ignoring CID 1923/ SMILES C1=CC2=C(C(=C1)O)N=CC=C2, because PubChem activity is ''.","Ignoring CID 3672/ SMILES CC(C)CC1=CC=C(C=C1)C(C)C(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '72060', all entries are ignored.","Could not retrieve SMILES for CID '9270', all entries are ignored.","Could not retrieve SMILES for CID '3308', all entries are ignored.","Could not retrieve SMILES for CID '3314', all entries are ignored.","Could not retrieve SMILES for CID '59694', all entries are ignored.","Could not retrieve SMILES for CID '23668198', all entries are ignored.","Could not retrieve SMILES for CID '3346', all entries are ignored.","Could not retrieve SMILES for CID '3347', all entries are ignored.","Could not retrieve SMILES for CID '166033', all entries are ignored.","Could not retrieve SMILES for CID '41022', all entries are ignored.","Could not retrieve SMILES for CID '16562', all entries are ignored.","Could not retrieve SMILES for CID '5235', all entries are ignored.","Could not retrieve SMILES for CID '3385', all entries are ignored.","Could not retrieve SMILES for CID '62857', all entries are ignored.","Could not retrieve SMILES for CID '35961', all entries are ignored.","Could not retrieve SMILES for CID '2775486', all entries are ignored.","Could not retrieve SMILES for CID '9570107', all entries are ignored.","Could not retrieve SMILES for CID '3440', all entries are ignored.","Could not retrieve SMILES for CID '5284397', all entries are ignored.","Could not retrieve SMILES for CID '370', all entries are ignored.","Could not retrieve SMILES for CID '37147', all entries are ignored.","Could not retrieve SMILES for CID '1549026', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3485', all entries are ignored.","Could not retrieve SMILES for CID '753', all entries are ignored.","Could not retrieve SMILES for CID '753', all entries are ignored.","Could not retrieve SMILES for CID '7290', all entries are ignored.","Could not retrieve SMILES for CID '13002', all entries are ignored.","Could not retrieve SMILES for CID '10114', all entries are ignored.","Could not retrieve SMILES for CID '16887', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3589', all entries are ignored.","Could not retrieve SMILES for CID '14276', all entries are ignored.","Could not retrieve SMILES for CID '8127', all entries are ignored.","Could not retrieve SMILES for CID '6478', all entries are ignored.","Could not retrieve SMILES for CID '3598', all entries are ignored.","Could not retrieve SMILES for CID '4101', all entries are ignored.","Could not retrieve SMILES for CID '12332', all entries are ignored.","Could not retrieve SMILES for CID '8058', all entries are ignored.","Could not retrieve SMILES for CID '119193', all entries are ignored.","Could not retrieve SMILES for CID '3610', all entries are ignored.","Could not retrieve SMILES for CID '66091', all entries are ignored.","Could not retrieve SMILES for CID '98613', all entries are ignored.","Could not retrieve SMILES for CID '313', all entries are ignored.","Could not retrieve SMILES for CID '3639', all entries are ignored.","Could not retrieve SMILES for CID '5754', all entries are ignored.","Could not retrieve SMILES for CID '3014728', all entries are ignored.","Could not retrieve SMILES for CID '20376', all entries are ignored.","Could not retrieve SMILES for CID '1923', all entries are ignored.","Could not retrieve SMILES for CID '3672', all entries are ignored.","Ignoring CID 5284401/ SMILES CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cl, because PubChem activity is ''.","Ignoring CID 23681167/ SMILES C(C(=O)O)NCC(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3727/ SMILES C(C(=O)N)I, because PubChem activity is ''.","Ignoring CID 6374/ SMILES C(I)(I)I, because PubChem activity is ''.","Ignoring CID 5284403/ SMILES CCN(CC)CCCNC(=O)CN1C(=C(C=N1)C2=CC=CC=C2)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5282435/ SMILES C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 135521914/ SMILES CC(C)CN(C(=N)N[N+](=O)[O-])N=O, because PubChem activity is ''.","Ignoring CID 6561/ SMILES CC(C)C=O, because PubChem activity is ''.","Ignoring CID 3776/ SMILES CC(C)O, because PubChem activity is ''.","Ignoring CID 2728/ SMILES CC(C)OC(=O)NC1=CC(=CC=C1)Cl, because PubChem activity is ''.","Ignoring CID 6321424/ SMILES CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C, because PubChem activity is ''.","Ignoring CID 5284579/ SMILES CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O, because PubChem activity is ''.","Ignoring CID 5280863/ SMILES C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O, because PubChem activity is ''.","Ignoring CID 36400/ SMILES C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3825/ SMILES CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O, because PubChem activity is ''.","Ignoring CID 519623/ SMILES CN(C)C(=S)S[Pb]SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 5284409/ SMILES CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl, because PubChem activity is ''.","Ignoring CID 9903/ SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C, because PubChem activity is ''.","Ignoring CID 30667/ SMILES CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl.Cl, because PubChem activity is ''.","Ignoring CID 39562/ SMILES C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O, because PubChem activity is ''.","Ignoring CID 54690031/ SMILES CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3, because PubChem activity is ''.","Ignoring CID 53232/ SMILES CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C, because PubChem activity is ''.","Ignoring CID 15415/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC, because PubChem activity is ''.","Ignoring CID 4004/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 21954/ SMILES C1=CC(=O)NNC1=O, because PubChem activity is ''.","Ignoring CID 177577/ SMILES O.[O-]S(=O)(=O)[O-].[Mn+2], because PubChem activity is ''.","Ignoring CID 150762/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6251/ SMILES C(C(C(C(C(CO)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 3033867/ SMILES C(CCl)NCC(C(C(C(CNCCCl)O)O)O)O, because PubChem activity is ''.","Ignoring CID 54677470/ SMILES CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O, because PubChem activity is ''.","Ignoring CID 1254/ SMILES CC1CCC(C(C1)O)C(C)C, because PubChem activity is ''.","Ignoring CID 6222/ SMILES CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)OC)(C3=CC=CC=C3)O, because PubChem activity is ''.","Ignoring CID 23662354/ SMILES C(CS(=O)(=O)[O-])S.[Na+], because PubChem activity is ''.","Ignoring CID 667490/ SMILES C1=NC2=C(N1)C(=S)N=CN2, because PubChem activity is ''.","Ignoring CID 409301/ SMILES C[Hg]Cl, because PubChem activity is ''.","Ignoring CID 31368/ SMILES CC(=C)C#N, because PubChem activity is ''.","Ignoring CID 21563/ SMILES CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2, because PubChem activity is ''.","Ignoring CID 10306/ SMILES CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 876/ SMILES CSCCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 126941/ SMILES CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 4115/ SMILES COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6323/ SMILES CBr, because PubChem activity is ''.","Ignoring CID 80519/ SMILES COC(=O)NN, because PubChem activity is ''.","Ignoring CID 7204/ SMILES CC1=C(C=CC(=C1)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 5284420/ SMILES CCCCCC(C=CC=CCCCCCCCC(=O)OC)OO, because PubChem activity is ''.","Ignoring CID 5284421/ SMILES CCCCCC=CCC=CCCCCCCCC(=O)OC, because PubChem activity is ''.","Ignoring CID 6658/ SMILES CC(=C)C(=O)OC, because PubChem activity is ''.","Ignoring CID 4130/ SMILES COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Could not retrieve SMILES for CID '5284401', all entries are ignored.","Could not retrieve SMILES for CID '23681167', all entries are ignored.","Could not retrieve SMILES for CID '3727', all entries are ignored.","Could not retrieve SMILES for CID '6374', all entries are ignored.","Could not retrieve SMILES for CID '5284403', all entries are ignored.","Could not retrieve SMILES for CID '5282435', all entries are ignored.","Could not retrieve SMILES for CID '135521914', all entries are ignored.","Could not retrieve SMILES for CID '6561', all entries are ignored.","Could not retrieve SMILES for CID '3776', all entries are ignored.","Could not retrieve SMILES for CID '2728', all entries are ignored.","Could not retrieve SMILES for CID '6321424', all entries are ignored.","Could not retrieve SMILES for CID '5284579', all entries are ignored.","Could not retrieve SMILES for CID '5280863', all entries are ignored.","Could not retrieve SMILES for CID '36400', all entries are ignored.","Could not retrieve SMILES for CID '3825', all entries are ignored.","Could not retrieve SMILES for CID '519623', all entries are ignored.","Could not retrieve SMILES for CID '5284409', all entries are ignored.","Could not retrieve SMILES for CID '9903', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '30667', all entries are ignored.","Could not retrieve SMILES for CID '39562', all entries are ignored.","Could not retrieve SMILES for CID '54690031', all entries are ignored.","Could not retrieve SMILES for CID '53232', all entries are ignored.","Could not retrieve SMILES for CID '15415', all entries are ignored.","Could not retrieve SMILES for CID '4004', all entries are ignored.","Could not retrieve SMILES for CID '21954', all entries are ignored.","Could not retrieve SMILES for CID '177577', all entries are ignored.","Could not retrieve SMILES for CID '150762', all entries are ignored.","Could not retrieve SMILES for CID '6251', all entries are ignored.","Could not retrieve SMILES for CID '3033867', all entries are ignored.","Could not retrieve SMILES for CID '54677470', all entries are ignored.","Could not retrieve SMILES for CID '1254', all entries are ignored.","Could not retrieve SMILES for CID '6222', all entries are ignored.","Could not retrieve SMILES for CID '23662354', all entries are ignored.","Could not retrieve SMILES for CID '667490', all entries are ignored.","Could not retrieve SMILES for CID '409301', all entries are ignored.","Could not retrieve SMILES for CID '31368', all entries are ignored.","Could not retrieve SMILES for CID '21563', all entries are ignored.","Could not retrieve SMILES for CID '10306', all entries are ignored.","Could not retrieve SMILES for CID '876', all entries are ignored.","Could not retrieve SMILES for CID '126941', all entries are ignored.","Could not retrieve SMILES for CID '4115', all entries are ignored.","Could not retrieve SMILES for CID '6323', all entries are ignored.","Could not retrieve SMILES for CID '80519', all entries are ignored.","Could not retrieve SMILES for CID '7204', all entries are ignored.","Could not retrieve SMILES for CID '5284420', all entries are ignored.","Could not retrieve SMILES for CID '5284421', all entries are ignored.","Could not retrieve SMILES for CID '6658', all entries are ignored.","Could not retrieve SMILES for CID '4130', all entries are ignored.","Ignoring CID 13387/ SMILES CN1CCCC1=O, because PubChem activity is ''.","Ignoring CID 38852/ SMILES CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O, because PubChem activity is ''.","Ignoring CID 156320/ SMILES CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C.Cl, because PubChem activity is ''.","Ignoring CID 5284426/ SMILES C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 8398/ SMILES CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 10111/ SMILES CN=C(N)N, because PubChem activity is ''.","Ignoring CID 135398679/ SMILES CN1C=NC2=C1C(=O)NC(=N2)N, because PubChem activity is ''.","Ignoring CID 7253/ SMILES CC1=C(C=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 13543/ SMILES C=CC(=O)NCO, because PubChem activity is ''.","Ignoring CID 9280/ SMILES COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 7059/ SMILES CC1=CC2=C(C=C1)N=CC=C2, because PubChem activity is ''.","Ignoring CID 11910/ SMILES CC1=C2C(=CC=C1)C=CC=N2, because PubChem activity is ''.","Ignoring CID 22047/ SMILES CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C, because PubChem activity is ''.","Ignoring CID 5284484/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 9414/ SMILES CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC, because PubChem activity is ''.","Ignoring CID 5282381/ SMILES CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O, because PubChem activity is ''.","Ignoring CID 14802/ SMILES O=[Mo](=O)=O, because PubChem activity is ''.","Ignoring CID 300/ SMILES C(C(=O)O)Cl, because PubChem activity is ''.","Ignoring CID 8948/ SMILES C[As](=O)(O)O, because PubChem activity is ''.","Ignoring CID 23672344/ SMILES C(C(C(=O)[O-])N)C(=O)O.[Na+], because PubChem activity is ''.","Ignoring CID 23672308/ SMILES C(CC(=O)O)C(C(=O)[O-])N.[Na+], because PubChem activity is ''.","Ignoring CID 23690498/ SMILES C(CC(=O)[O-])C(=O)O.[Na+], because PubChem activity is ''.","Ignoring CID 2478/ SMILES CS(=O)(=O)OCCCCOS(=O)(=O)C, because PubChem activity is ''.","Ignoring CID 15106/ SMILES C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl, because PubChem activity is ''.","Ignoring CID 71157/ SMILES CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O, because PubChem activity is ''.","Ignoring CID 935/ SMILES [Ni], because PubChem activity is ''.","Ignoring CID 5284429/ SMILES O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2], because PubChem activity is ''.","Ignoring CID 89594/ SMILES CN1CCCC1C2=CN=CC=C2, because PubChem activity is ''.","Ignoring CID 24268/ SMILES [N+](=O)([O-])[O-].[Na+], because PubChem activity is ''.","Ignoring CID 15685/ SMILES CCOC1=C(C=C(C=C1)NC(=O)C)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 9566269/ SMILES C1=C(OC(=C1)[N+](=O)[O-])C(=NO)N, because PubChem activity is ''.","Ignoring CID 7097/ SMILES CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C, because PubChem activity is ''.","Ignoring CID 5104/ SMILES C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 4338370/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])N, because PubChem activity is ''.","Ignoring CID 5111791/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)N, because PubChem activity is ''.","Ignoring CID 7444/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])N, because PubChem activity is ''.","Ignoring CID 7475/ SMILES C1=CC(=CC=C1N)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 12076/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O, because PubChem activity is ''.","Ignoring CID 7195/ SMILES C1=CC2=C(C=C1[N+](=O)[O-])NC=N2, because PubChem activity is ''.","Ignoring CID 12302/ SMILES CCCC[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6587/ SMILES CC[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 3032552/ SMILES N(=O)[O], because PubChem activity is ''.","Could not retrieve SMILES for CID '13387', all entries are ignored.","Could not retrieve SMILES for CID '38852', all entries are ignored.","Could not retrieve SMILES for CID '156320', all entries are ignored.","Could not retrieve SMILES for CID '5284426', all entries are ignored.","Could not retrieve SMILES for CID '8398', all entries are ignored.","Could not retrieve SMILES for CID '10111', all entries are ignored.","Could not retrieve SMILES for CID '135398679', all entries are ignored.","Could not retrieve SMILES for CID '7253', all entries are ignored.","Could not retrieve SMILES for CID '13543', all entries are ignored.","Could not retrieve SMILES for CID '9280', all entries are ignored.","Could not retrieve SMILES for CID '7059', all entries are ignored.","Could not retrieve SMILES for CID '11910', all entries are ignored.","Could not retrieve SMILES for CID '22047', all entries are ignored.","Could not retrieve SMILES for CID '5284484', all entries are ignored.","Could not retrieve SMILES for CID '9414', all entries are ignored.","Could not retrieve SMILES for CID '5282381', all entries are ignored.","Could not retrieve SMILES for CID '14802', all entries are ignored.","Could not retrieve SMILES for CID '300', all entries are ignored.","Could not retrieve SMILES for CID '8948', all entries are ignored.","Could not retrieve SMILES for CID '23672344', all entries are ignored.","Could not retrieve SMILES for CID '23672308', all entries are ignored.","Could not retrieve SMILES for CID '23690498', all entries are ignored.","Could not retrieve SMILES for CID '2478', all entries are ignored.","Could not retrieve SMILES for CID '15106', all entries are ignored.","Could not retrieve SMILES for CID '71157', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '935', all entries are ignored.","Could not retrieve SMILES for CID '5284429', all entries are ignored.","Could not retrieve SMILES for CID '89594', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24268', all entries are ignored.","Could not retrieve SMILES for CID '15685', all entries are ignored.","Could not retrieve SMILES for CID '9566269', all entries are ignored.","Could not retrieve SMILES for CID '7097', all entries are ignored.","Could not retrieve SMILES for CID '5104', all entries are ignored.","Could not retrieve SMILES for CID '4338370', all entries are ignored.","Could not retrieve SMILES for CID '5111791', all entries are ignored.","Could not retrieve SMILES for CID '7444', all entries are ignored.","Could not retrieve SMILES for CID '7475', all entries are ignored.","Could not retrieve SMILES for CID '12076', all entries are ignored.","Could not retrieve SMILES for CID '7195', all entries are ignored.","Could not retrieve SMILES for CID '12302', all entries are ignored.","Could not retrieve SMILES for CID '6587', all entries are ignored.","Could not retrieve SMILES for CID '3032552', all entries are ignored.","Ignoring CID 6849/ SMILES C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7903/ SMILES CCC[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 398/ SMILES CC(C)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 1678/ SMILES C(C[N+](=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 11945/ SMILES C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N=C1, because PubChem activity is ''.","Ignoring CID 124937/ SMILES CC1CN(C(=O)NC1=O)N=O, because PubChem activity is ''.","Ignoring CID 107887/ SMILES C1COC(CN1N=O)O, because PubChem activity is ''.","Ignoring CID 13671/ SMILES CN(C1=CC=C(C=C1)[N+](=O)[O-])N=O, because PubChem activity is ''.","Ignoring CID 88617/ SMILES CC1=CC(N(C2=CC=CC=C12)N=O)(C)C, because PubChem activity is ''.","Ignoring CID 12267/ SMILES C(C(F)(F)F)N(CC(F)(F)F)N=O, because PubChem activity is ''.","Ignoring CID 52445/ SMILES CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O, because PubChem activity is ''.","Ignoring CID 130741/ SMILES C1N(CSCS1)N=O, because PubChem activity is ''.","Ignoring CID 62103/ SMILES COC(=O)C1=CCCN(C1)N=O, because PubChem activity is ''.","Ignoring CID 61873/ SMILES C1C(CN(C1C(=O)O)N=O)O, because PubChem activity is ''.","Ignoring CID 32784/ SMILES C(C(=O)O)N(CC(=O)O)N=O, because PubChem activity is ''.","Ignoring CID 125780/ SMILES CN(C1=CN=CC=C1)N=O, because PubChem activity is ''.","Ignoring CID 146271/ SMILES CN(C1=CC=NC=C1)N=O, because PubChem activity is ''.","Ignoring CID 20614/ SMILES C1CCN(C(C1)C(=O)O)N=O, because PubChem activity is ''.","Ignoring CID 10419304/ SMILES C1CC(N(C1)N=O)C(=O)O, because PubChem activity is ''.","Ignoring CID 64961/ SMILES C1=CC=C2C(=C1)C3=C(N2)C=NC=C3, because PubChem activity is ''.","Ignoring CID 5832/ SMILES CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C, because PubChem activity is ''.","Ignoring CID 7187/ SMILES C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 34466/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 23665730/ SMILES CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 47318/ SMILES CC1=C(SSC1=S)C2=NC=CN=C2, because PubChem activity is ''.","Could not retrieve SMILES for CID '6849', all entries are ignored.","Could not retrieve SMILES for CID '7903', all entries are ignored.","Could not retrieve SMILES for CID '398', all entries are ignored.","Could not retrieve SMILES for CID '1678', all entries are ignored.","Could not retrieve SMILES for CID '11945', all entries are ignored.","Could not retrieve SMILES for CID '124937', all entries are ignored.","Could not retrieve SMILES for CID '107887', all entries are ignored.","Could not retrieve SMILES for CID '13671', all entries are ignored.","Could not retrieve SMILES for CID '88617', all entries are ignored.","Could not retrieve SMILES for CID '12267', all entries are ignored.","Could not retrieve SMILES for CID '52445', all entries are ignored.","Could not retrieve SMILES for CID '130741', all entries are ignored.","Could not retrieve SMILES for CID '62103', all entries are ignored.","Could not retrieve SMILES for CID '61873', all entries are ignored.","Could not retrieve SMILES for CID '32784', all entries are ignored.","Could not retrieve SMILES for CID '125780', all entries are ignored.","Could not retrieve SMILES for CID '146271', all entries are ignored.","Could not retrieve SMILES for CID '20614', all entries are ignored.","Could not retrieve SMILES for CID '10419304', all entries are ignored.","Could not retrieve SMILES for CID '64961', all entries are ignored.","Could not retrieve SMILES for CID '5832', all entries are ignored.","Could not retrieve SMILES for CID '7187', all entries are ignored.","Could not retrieve SMILES for CID '34466', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '23665730', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '47318', all entries are ignored.","Ignoring CID 16015/ SMILES C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 23683036/ SMILES C1=C(NC(=O)NC1=O)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5282164/ SMILES CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C, because PubChem activity is ''.","Ignoring CID 132303/ SMILES CNCC1=CC=C(O1)CSCCNC(=NCC(C2=CC=C(C=C2)O)O)NS(=O)(=O)C, because PubChem activity is ''.","Ignoring CID 9595287/ SMILES CNC(=O)ON=C(C(=O)N(C)C)SC, because PubChem activity is ''.","Ignoring CID 4616/ SMILES C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O, because PubChem activity is ''.","Ignoring CID 135720/ SMILES CC(=O)CN(C(=O)NCCCl)N=O, because PubChem activity is ''.","Ignoring CID 119557/ SMILES CC(=O)CN(C(=O)N)N=O, because PubChem activity is ''.","Ignoring CID 160188/ SMILES C=CC(=O)C1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 71172/ SMILES CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl, because PubChem activity is ''.","Ignoring CID 54680782/ SMILES CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl, because PubChem activity is ''.","Ignoring CID 24823/ SMILES [O-][O+]=O, because PubChem activity is ''.","Ignoring CID 119153/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN(C)CC2=CC=CC=C2)C3=C(C=CC(=C3)[N+](=O)[O-])F)C(=O)OC.Cl, because PubChem activity is ''.","Ignoring CID 991/ SMILES CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 4696/ SMILES C1C=C2C(=CC(=O)O2)C(O1)O, because PubChem activity is ''.","Ignoring CID 23676814/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+], because PubChem activity is ''.","Ignoring CID 6419/ SMILES C(C(Cl)(Cl)Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6720/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6518/ SMILES C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 135483364/ SMILES CCCCCN(C(=N)N[N+](=O)[O-])N=O, because PubChem activity is ''.","Ignoring CID 5284439/ SMILES C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 16741/ SMILES C1=CC=C(C=C1)CCN=C=S, because PubChem activity is ''.","Ignoring CID 13266/ SMILES C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl, because PubChem activity is ''.","Ignoring CID 4763/ SMILES CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 996/ SMILES C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 4021/ SMILES CC1=NN(C(=O)C1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 8679/ SMILES C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2, because PubChem activity is ''.","Ignoring CID 75146/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl, because PubChem activity is ''.","Ignoring CID 5284442/ SMILES C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2, because PubChem activity is ''.","Ignoring CID 676454/ SMILES C1=CC=C(C=C1)NC(=S)N, because PubChem activity is ''.","Ignoring CID 7814/ SMILES C1=CC(=CC=C1N)N, because PubChem activity is ''.","Ignoring CID 10941/ SMILES C1=CC(=CC(=C1)N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 12205/ SMILES C1=CC(=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 5284443/ SMILES CNCC(C1=CC(=CC=C1)O)O.Cl, because PubChem activity is ''.","Ignoring CID 5284444/ SMILES COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 114757/ SMILES C1=CC=C(C=C1)CCCCCCN=C=S, because PubChem activity is ''.","Ignoring CID 75815/ SMILES C1=CC=C(C=C1)CCCN=C=S, because PubChem activity is ''.","Ignoring CID 3032604/ SMILES CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl, because PubChem activity is ''.","Ignoring CID 24404/ SMILES P, because PubChem activity is ''.","Ignoring CID 6956/ SMILES C1=CC=C(C(=C1)C(=O)N)C(=O)N, because PubChem activity is ''.","Ignoring CID 6811/ SMILES C1=CC=C2C(=C1)C(=O)OC2=O, because PubChem activity is ''.","Ignoring CID 15965/ SMILES C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N, because PubChem activity is ''.","Ignoring CID 5910/ SMILES CCC1C(COC1=O)CC2=CN=CN2C, because PubChem activity is ''.","Ignoring CID 5284447/ SMILES CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O, because PubChem activity is ''.","Ignoring CID 4837/ SMILES C1CNCCN1, because PubChem activity is ''.","Ignoring CID 8082/ SMILES C1CCNCC1, because PubChem activity is ''.","Ignoring CID 8442/ SMILES CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 65501/ SMILES CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl, because PubChem activity is ''.","Ignoring CID 54676228/ SMILES CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3, because PubChem activity is ''.","Ignoring CID 158629/ SMILES C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Br)Br)Br)Br)Br)Br, because PubChem activity is ''.","Ignoring CID 24773/ SMILES CCCCCCCCCC1=CC=C(C=C1)OCCOCCO, because PubChem activity is ''.","Ignoring CID 5284448/ SMILES CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO, because PubChem activity is ''.","Ignoring CID 24772/ SMILES C=CC1=CC=CC=[N+]1[O-], because PubChem activity is ''.","Ignoring CID 4873/ SMILES [Cl-].[K+], because PubChem activity is ''.","Ignoring CID 4883/ SMILES CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O, because PubChem activity is ''.","Ignoring CID 11979774/ SMILES C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.O, because PubChem activity is ''.","Ignoring CID 4890/ SMILES C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 4891/ SMILES C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2, because PubChem activity is ''.","Ignoring CID 23676225/ SMILES CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+], because PubChem activity is ''.","Ignoring CID 4909/ SMILES CCC1(C(=O)NCNC1=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 4911/ SMILES CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6014/ SMILES CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '16015', all entries are ignored.","Could not retrieve SMILES for CID '23683036', all entries are ignored.","Could not retrieve SMILES for CID '5282164', all entries are ignored.","Could not retrieve SMILES for CID '132303', all entries are ignored.","Could not retrieve SMILES for CID '9595287', all entries are ignored.","Could not retrieve SMILES for CID '4616', all entries are ignored.","Could not retrieve SMILES for CID '135720', all entries are ignored.","Could not retrieve SMILES for CID '119557', all entries are ignored.","Could not retrieve SMILES for CID '160188', all entries are ignored.","Could not retrieve SMILES for CID '71172', all entries are ignored.","Could not retrieve SMILES for CID '54680782', all entries are ignored.","Could not retrieve SMILES for CID '24823', all entries are ignored.","Could not retrieve SMILES for CID '119153', all entries are ignored.","Could not retrieve SMILES for CID '991', all entries are ignored.","Could not retrieve SMILES for CID '4696', all entries are ignored.","Could not retrieve SMILES for CID '23676814', all entries are ignored.","Could not retrieve SMILES for CID '6419', all entries are ignored.","Could not retrieve SMILES for CID '6720', all entries are ignored.","Could not retrieve SMILES for CID '6518', all entries are ignored.","Could not retrieve SMILES for CID '135483364', all entries are ignored.","Could not retrieve SMILES for CID '5284439', all entries are ignored.","Could not retrieve SMILES for CID '16741', all entries are ignored.","Could not retrieve SMILES for CID '13266', all entries are ignored.","Could not retrieve SMILES for CID '4763', all entries are ignored.","Could not retrieve SMILES for CID '996', all entries are ignored.","Could not retrieve SMILES for CID '4021', all entries are ignored.","Could not retrieve SMILES for CID '8679', all entries are ignored.","Could not retrieve SMILES for CID '75146', all entries are ignored.","Could not retrieve SMILES for CID '5284442', all entries are ignored.","Could not retrieve SMILES for CID '676454', all entries are ignored.","Could not retrieve SMILES for CID '7814', all entries are ignored.","Could not retrieve SMILES for CID '10941', all entries are ignored.","Could not retrieve SMILES for CID '12205', all entries are ignored.","Could not retrieve SMILES for CID '5284443', all entries are ignored.","Could not retrieve SMILES for CID '5284444', all entries are ignored.","Could not retrieve SMILES for CID '114757', all entries are ignored.","Could not retrieve SMILES for CID '75815', all entries are ignored.","Could not retrieve SMILES for CID '3032604', all entries are ignored.","Could not retrieve SMILES for CID '24404', all entries are ignored.","Could not retrieve SMILES for CID '6956', all entries are ignored.","Could not retrieve SMILES for CID '6811', all entries are ignored.","Could not retrieve SMILES for CID '15965', all entries are ignored.","Could not retrieve SMILES for CID '5910', all entries are ignored.","Could not retrieve SMILES for CID '5284447', all entries are ignored.","Could not retrieve SMILES for CID '4837', all entries are ignored.","Could not retrieve SMILES for CID '8082', all entries are ignored.","Could not retrieve SMILES for CID '8442', all entries are ignored.","Could not retrieve SMILES for CID '65501', all entries are ignored.","Could not retrieve SMILES for CID '54676228', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '158629', all entries are ignored.","Could not retrieve SMILES for CID '24773', all entries are ignored.","Could not retrieve SMILES for CID '5284448', all entries are ignored.","Could not retrieve SMILES for CID '24772', all entries are ignored.","Could not retrieve SMILES for CID '4873', all entries are ignored.","Could not retrieve SMILES for CID '4883', all entries are ignored.","Could not retrieve SMILES for CID '11979774', all entries are ignored.","Could not retrieve SMILES for CID '4890', all entries are ignored.","Could not retrieve SMILES for CID '4891', all entries are ignored.","Could not retrieve SMILES for CID '23676225', all entries are ignored.","Could not retrieve SMILES for CID '4909', all entries are ignored.","Could not retrieve SMILES for CID '4911', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '6014', all entries are ignored.","Ignoring CID 62882/ SMILES CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl, because PubChem activity is ''.","Ignoring CID 4947/ SMILES CCCOC(=O)C1=CC(=C(C(=C1)O)O)O, because PubChem activity is ''.","Ignoring CID 8252/ SMILES CC=C, because PubChem activity is ''.","Ignoring CID 1030/ SMILES CC(CO)O, because PubChem activity is ''.","Ignoring CID 92629/ SMILES CC(COC(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 251643/ SMILES CCNNC(=O)C1C(C(C2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3)O)CO, because PubChem activity is ''.","Ignoring CID 72/ SMILES C1=CC(=C(C=C1C(=O)O)O)O, because PubChem activity is ''.","Ignoring CID 1046/ SMILES C1=CN=C(C=N1)C(=O)N, because PubChem activity is ''.","Ignoring CID 4993/ SMILES CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl, because PubChem activity is ''.","Ignoring CID 5284452/ SMILES C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O, because PubChem activity is ''.","Ignoring CID 54891/ SMILES CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl, because PubChem activity is ''.","Ignoring CID 107999/ SMILES CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl, because PubChem activity is ''.","Ignoring CID 19118/ SMILES C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 22979/ SMILES COC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 135487615/ SMILES C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.[Na+], because PubChem activity is ''.","Ignoring CID 27872/ SMILES C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 62500/ SMILES CCN(CC)C1=CC2=C(C=C1C)C(=C3C=C(C(=[N+](CC)CC)C=C3O2)C)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3465817/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 5054/ SMILES C1=CC(=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 444795/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C, because PubChem activity is ''.","Ignoring CID 5280531/ SMILES CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C, because PubChem activity is ''.","Ignoring CID 235227/ SMILES CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.Cl, because PubChem activity is ''.","Ignoring CID 135398735/ SMILES CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)C, because PubChem activity is ''.","Ignoring CID 33474/ SMILES CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 12447/ SMILES CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl, because PubChem activity is ''.","Ignoring CID 6758/ SMILES CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC, because PubChem activity is ''.","Ignoring CID 5284453/ SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 5280805/ SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 5143/ SMILES C1=CC=C2C(=C1)C(=O)NS2(=O)=O, because PubChem activity is ''.","Ignoring CID 62610/ SMILES C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=O)N=S2(=O)[O-].[Ca+2], because PubChem activity is ''.","Ignoring CID 24860541/ SMILES CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br, because PubChem activity is ''.","Ignoring CID 63009/ SMILES CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl, because PubChem activity is ''.","Ignoring CID 516892/ SMILES C(=O)(O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5234/ SMILES [Na+].[Cl-], because PubChem activity is ''.","Ignoring CID 23668197/ SMILES [O-]Cl=O.[Na+], because PubChem activity is ''.","Ignoring CID 9875143/ SMILES CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=C(C5=C([O-])[O-])C)C=C1[N-]2)CC(=O)[O-])C(C4C)CCC(=O)[O-])C(=C3C=C)C)C.[Na+].[Na+].[Na+].[Cu+2], because PubChem activity is ''.","Ignoring CID 517546/ SMILES CCN(CC)C(=S)[S-].O.O.O.[Na+], because PubChem activity is ''.","Ignoring CID 23665760/ SMILES [O-]Cl.[Na+], because PubChem activity is ''.","Ignoring CID 16133893/ SMILES [O-]P(=O)=O.[Na+], because PubChem activity is ''.","Ignoring CID 643460/ SMILES CC=CC=CC(=O)O, because PubChem activity is ''.","Ignoring CID 66245/ SMILES CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl, because PubChem activity is ''.","Ignoring CID 442089/ SMILES CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O, because PubChem activity is ''.","Ignoring CID 5284459/ SMILES C1=CC=C(C=C1)C=C[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7922/ SMILES C1CC(=O)OC1=O, because PubChem activity is ''.","Ignoring CID 31339/ SMILES CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C, because PubChem activity is ''.","Ignoring CID 5344/ SMILES CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 6498/ SMILES C1C=CCS1(=O)=O, because PubChem activity is ''.","Ignoring CID 5472495/ SMILES CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O, because PubChem activity is ''.","Ignoring CID 5362/ SMILES CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O, because PubChem activity is ''.","Ignoring CID 11289/ SMILES COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC, because PubChem activity is ''.","Ignoring CID 656609/ SMILES CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O, because PubChem activity is ''.","Ignoring CID 1123/ SMILES C(CS(=O)(=O)O)N, because PubChem activity is ''.","Ignoring CID 5386/ SMILES C1CC(OC1)N2C=C(C(=O)NC2=O)F, because PubChem activity is ''.","Could not retrieve SMILES for CID '62882', all entries are ignored.","Could not retrieve SMILES for CID '4947', all entries are ignored.","Could not retrieve SMILES for CID '8252', all entries are ignored.","Could not retrieve SMILES for CID '1030', all entries are ignored.","Could not retrieve SMILES for CID '92629', all entries are ignored.","Could not retrieve SMILES for CID '251643', all entries are ignored.","Could not retrieve SMILES for CID '72', all entries are ignored.","Could not retrieve SMILES for CID '1046', all entries are ignored.","Could not retrieve SMILES for CID '4993', all entries are ignored.","Could not retrieve SMILES for CID '5284452', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '54891', all entries are ignored.","Could not retrieve SMILES for CID '107999', all entries are ignored.","Could not retrieve SMILES for CID '19118', all entries are ignored.","Could not retrieve SMILES for CID '22979', all entries are ignored.","Could not retrieve SMILES for CID '135487615', all entries are ignored.","Could not retrieve SMILES for CID '27872', all entries are ignored.","Could not retrieve SMILES for CID '62500', all entries are ignored.","Could not retrieve SMILES for CID '3465817', all entries are ignored.","Could not retrieve SMILES for CID '5054', all entries are ignored.","Could not retrieve SMILES for CID '444795', all entries are ignored.","Could not retrieve SMILES for CID '5280531', all entries are ignored.","Could not retrieve SMILES for CID '235227', all entries are ignored.","Could not retrieve SMILES for CID '135398735', all entries are ignored.","Could not retrieve SMILES for CID '33474', all entries are ignored.","Could not retrieve SMILES for CID '12447', all entries are ignored.","Could not retrieve SMILES for CID '6758', all entries are ignored.","Could not retrieve SMILES for CID '5284453', all entries are ignored.","Could not retrieve SMILES for CID '5280805', all entries are ignored.","Could not retrieve SMILES for CID '5143', all entries are ignored.","Could not retrieve SMILES for CID '62610', all entries are ignored.","Could not retrieve SMILES for CID '24860541', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '63009', all entries are ignored.","Could not retrieve SMILES for CID '516892', all entries are ignored.","Could not retrieve SMILES for CID '5234', all entries are ignored.","Could not retrieve SMILES for CID '23668197', all entries are ignored.","Could not retrieve SMILES for CID '9875143', all entries are ignored.","Could not retrieve SMILES for CID '517546', all entries are ignored.","Could not retrieve SMILES for CID '23665760', all entries are ignored.","Could not retrieve SMILES for CID '16133893', all entries are ignored.","Could not retrieve SMILES for CID '643460', all entries are ignored.","Could not retrieve SMILES for CID '66245', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '442089', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284459', all entries are ignored.","Could not retrieve SMILES for CID '7922', all entries are ignored.","Could not retrieve SMILES for CID '31339', all entries are ignored.","Could not retrieve SMILES for CID '5344', all entries are ignored.","Could not retrieve SMILES for CID '6498', all entries are ignored.","Could not retrieve SMILES for CID '5472495', all entries are ignored.","Could not retrieve SMILES for CID '5362', all entries are ignored.","Could not retrieve SMILES for CID '11289', all entries are ignored.","Could not retrieve SMILES for CID '656609', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '1123', all entries are ignored.","Could not retrieve SMILES for CID '5386', all entries are ignored.","Ignoring CID 17107/ SMILES COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl, because PubChem activity is ''.","Ignoring CID 27465/ SMILES C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl, because PubChem activity is ''.","Ignoring CID 12418/ SMILES C(C(Cl)(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6591/ SMILES C(C(Cl)Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284462/ SMILES COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 54704426/ SMILES CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl, because PubChem activity is ''.","Ignoring CID 3117/ SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 149026/ SMILES C1(=C(C(=C(C(=C1F)F)F)N)F)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 16078/ SMILES CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O, because PubChem activity is ''.","Ignoring CID 94312/ SMILES C1CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O, because PubChem activity is ''.","Ignoring CID 31298/ SMILES C(O)[P+](CO)(CO)CO.[Cl-], because PubChem activity is ''.","Ignoring CID 41478/ SMILES C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5455/ SMILES CN(C)C(=S)SSC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 7066/ SMILES CN(C)CCN(CC1=CSC=C1)C2=CC=CC=N2, because PubChem activity is ''.","Ignoring CID 2153/ SMILES CN1C2=C(C(=O)N(C1=O)C)NC=N2, because PubChem activity is ''.","Ignoring CID 5430/ SMILES C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3, because PubChem activity is ''.","Ignoring CID 27200/ SMILES CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 7308/ SMILES CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 516871/ SMILES C(#N)[S-].[Na+], because PubChem activity is ''.","Ignoring CID 2723789/ SMILES C(=S)(N)NN, because PubChem activity is ''.","Ignoring CID 5284464/ SMILES CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5284465/ SMILES CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284466/ SMILES [Cl-].[Cl-].[Sn+2], because PubChem activity is ''.","Ignoring CID 26042/ SMILES O=[Ti]=O, because PubChem activity is ''.","Ignoring CID 5284468/ SMILES C1C=CC=[C-]1.C1C=CC=[C-]1.[Cl-].[Cl-].[Ti+4], because PubChem activity is ''.","Ignoring CID 2116/ SMILES CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C, because PubChem activity is ''.","Ignoring CID 2117/ SMILES CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C, because PubChem activity is ''.","Ignoring CID 5503/ SMILES CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2, because PubChem activity is ''.","Ignoring CID 5505/ SMILES CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C, because PubChem activity is ''.","Ignoring CID 522105/ SMILES CC1=CC(=CC=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 10891/ SMILES CC1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 12148/ SMILES CC1=CC=C(C=C1)NC(=O)N, because PubChem activity is ''.","Ignoring CID 3005572/ SMILES CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 5284469/ SMILES C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl, because PubChem activity is ''.","Ignoring CID 5546/ SMILES C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N, because PubChem activity is ''.","Ignoring CID 6428/ SMILES C(C(F)(Cl)Cl)(F)(F)Cl, because PubChem activity is ''.","Ignoring CID 6421/ SMILES C(=O)(C(Cl)(Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 12471/ SMILES C1=C(C=C(C(=C1Cl)N)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6574/ SMILES C(C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6278/ SMILES CC(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6389/ SMILES C(F)(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 8607/ SMILES C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 1480/ SMILES C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 5853/ SMILES COP(=O)(C(C(Cl)(Cl)Cl)O)OC, because PubChem activity is ''.","Ignoring CID 6529/ SMILES CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C, because PubChem activity is ''.","Ignoring CID 7618/ SMILES C(CO)N(CCO)CCO, because PubChem activity is ''.","Ignoring CID 8172/ SMILES C(COCCOCCO)O, because PubChem activity is ''.","Ignoring CID 5569/ SMILES CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 5576/ SMILES CC1(C(=O)N(C(=O)O1)C)C, because PubChem activity is ''.","Ignoring CID 2449/ SMILES CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C, because PubChem activity is ''.","Ignoring CID 10541/ SMILES COP(=O)(OC)OC, because PubChem activity is ''.","Ignoring CID 7434/ SMILES C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6327657/ SMILES C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O, because PubChem activity is ''.","Ignoring CID 5284472/ SMILES CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl, because PubChem activity is ''.","Ignoring CID 6537/ SMILES CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC, because PubChem activity is ''.","Ignoring CID 24730/ SMILES CC(CN(CC(C)O)CC(C)O)O, because PubChem activity is ''.","Ignoring CID 154874/ SMILES CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC, because PubChem activity is ''.","Ignoring CID 1148/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 6305/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N, because PubChem activity is ''.","Could not retrieve SMILES for CID '17107', all entries are ignored.","Could not retrieve SMILES for CID '27465', all entries are ignored.","Could not retrieve SMILES for CID '12418', all entries are ignored.","Could not retrieve SMILES for CID '6591', all entries are ignored.","Could not retrieve SMILES for CID '5284462', all entries are ignored.","Could not retrieve SMILES for CID '54704426', all entries are ignored.","Could not retrieve SMILES for CID '3117', all entries are ignored.","Could not retrieve SMILES for CID '149026', all entries are ignored.","Could not retrieve SMILES for CID '16078', all entries are ignored.","Could not retrieve SMILES for CID '94312', all entries are ignored.","Could not retrieve SMILES for CID '31298', all entries are ignored.","Could not retrieve SMILES for CID '41478', all entries are ignored.","Could not retrieve SMILES for CID '5455', all entries are ignored.","Could not retrieve SMILES for CID '7066', all entries are ignored.","Could not retrieve SMILES for CID '2153', all entries are ignored.","Could not retrieve SMILES for CID '5430', all entries are ignored.","Could not retrieve SMILES for CID '27200', all entries are ignored.","Could not retrieve SMILES for CID '7308', all entries are ignored.","Could not retrieve SMILES for CID '516871', all entries are ignored.","Could not retrieve SMILES for CID '2723789', all entries are ignored.","Could not retrieve SMILES for CID '5284464', all entries are ignored.","Could not retrieve SMILES for CID '5284465', all entries are ignored.","Could not retrieve SMILES for CID '5284466', all entries are ignored.","Could not retrieve SMILES for CID '26042', all entries are ignored.","Could not retrieve SMILES for CID '5284468', all entries are ignored.","Could not retrieve SMILES for CID '2116', all entries are ignored.","Could not retrieve SMILES for CID '2117', all entries are ignored.","Could not retrieve SMILES for CID '5503', all entries are ignored.","Could not retrieve SMILES for CID '5505', all entries are ignored.","Could not retrieve SMILES for CID '522105', all entries are ignored.","Could not retrieve SMILES for CID '10891', all entries are ignored.","Could not retrieve SMILES for CID '12148', all entries are ignored.","Could not retrieve SMILES for CID '3005572', all entries are ignored.","Could not retrieve SMILES for CID '5284469', all entries are ignored.","Could not retrieve SMILES for CID '5546', all entries are ignored.","Could not retrieve SMILES for CID '6428', all entries are ignored.","Could not retrieve SMILES for CID '6421', all entries are ignored.","Could not retrieve SMILES for CID '12471', all entries are ignored.","Could not retrieve SMILES for CID '6574', all entries are ignored.","Could not retrieve SMILES for CID '6278', all entries are ignored.","Could not retrieve SMILES for CID '6389', all entries are ignored.","Could not retrieve SMILES for CID '8607', all entries are ignored.","Could not retrieve SMILES for CID '1480', all entries are ignored.","Could not retrieve SMILES for CID '5853', all entries are ignored.","Could not retrieve SMILES for CID '6529', all entries are ignored.","Could not retrieve SMILES for CID '7618', all entries are ignored.","Could not retrieve SMILES for CID '8172', all entries are ignored.","Could not retrieve SMILES for CID '5569', all entries are ignored.","Could not retrieve SMILES for CID '5576', all entries are ignored.","Could not retrieve SMILES for CID '2449', all entries are ignored.","Could not retrieve SMILES for CID '10541', all entries are ignored.","Could not retrieve SMILES for CID '7434', all entries are ignored.","Could not retrieve SMILES for CID '6327657', all entries are ignored.","Could not retrieve SMILES for CID '5284472', all entries are ignored.","Could not retrieve SMILES for CID '6537', all entries are ignored.","Could not retrieve SMILES for CID '24730', all entries are ignored.","Could not retrieve SMILES for CID '154874', all entries are ignored.","Could not retrieve SMILES for CID '1148', all entries are ignored.","Could not retrieve SMILES for CID '6305', all entries are ignored.","Ignoring CID 26052/ SMILES [O-][W](=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 969516/ SMILES COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O, because PubChem activity is ''.","Ignoring CID 969516/ SMILES COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O, because PubChem activity is ''.","Ignoring CID 5639/ SMILES CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC, because PubChem activity is ''.","Ignoring CID 1176/ SMILES C(=O)(N)N, because PubChem activity is ''.","Ignoring CID 34007/ SMILES [O-]S(=O)(=O)[O-].O=[V+2], because PubChem activity is ''.","Ignoring CID 241903/ SMILES CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O, because PubChem activity is ''.","Ignoring CID 7529/ SMILES CC1=CC(=CC=C1)C=C, because PubChem activity is ''.","Ignoring CID 7499/ SMILES C=CC1CCC=CC1, because PubChem activity is ''.","Ignoring CID 6366/ SMILES C=C(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6369/ SMILES C=C(F)F, because PubChem activity is ''.","Ignoring CID 444020/ SMILES C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO, because PubChem activity is ''.","Ignoring CID 154437/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 68554/ SMILES CC1=C(C(=CC=C1)C)NC2=NCCCS2.Cl, because PubChem activity is ''.","Ignoring CID 88898/ SMILES CC1=CC(=C(C=C1)N)C.Cl, because PubChem activity is ''.","Ignoring CID 186342/ SMILES CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 22288/ SMILES CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 21733/ SMILES CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl, because PubChem activity is ''.","Ignoring CID 31412/ SMILES C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O, because PubChem activity is ''.","Ignoring CID 16013/ SMILES C1=CC(=CC=C1N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 17730/ SMILES C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 62158/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO, because PubChem activity is ''.","Ignoring CID 24860542/ SMILES CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)N4C)C.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5281576/ SMILES CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1, because PubChem activity is ''.","Ignoring CID 2724192/ SMILES CC(=O)[O-].CC(=O)[O-].O.O.[Zn+2], because PubChem activity is ''.","Could not retrieve SMILES for CID '26052', all entries are ignored.","Could not retrieve SMILES for CID '969516', all entries are ignored.","Could not retrieve SMILES for CID '969516', all entries are ignored.","Could not retrieve SMILES for CID '5639', all entries are ignored.","Could not retrieve SMILES for CID '1176', all entries are ignored.","Could not retrieve SMILES for CID '34007', all entries are ignored.","Could not retrieve SMILES for CID '241903', all entries are ignored.","Could not retrieve SMILES for CID '7529', all entries are ignored.","Could not retrieve SMILES for CID '7499', all entries are ignored.","Could not retrieve SMILES for CID '6366', all entries are ignored.","Could not retrieve SMILES for CID '6369', all entries are ignored.","Could not retrieve SMILES for CID '444020', all entries are ignored.","Could not retrieve SMILES for CID '154437', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '68554', all entries are ignored.","Could not retrieve SMILES for CID '88898', all entries are ignored.","Could not retrieve SMILES for CID '186342', all entries are ignored.","Could not retrieve SMILES for CID '22288', all entries are ignored.","Could not retrieve SMILES for CID '21733', all entries are ignored.","Could not retrieve SMILES for CID '31412', all entries are ignored.","Could not retrieve SMILES for CID '16013', all entries are ignored.","Could not retrieve SMILES for CID '17730', all entries are ignored.","Could not retrieve SMILES for CID '62158', all entries are ignored.","Could not retrieve SMILES for CID '24860542', all entries are ignored.","Could not retrieve SMILES for CID '5281576', all entries are ignored.","Could not retrieve SMILES for CID '2724192', all entries are ignored."]}
diff --git a/data/Carcinogenicity-Rodents.csv b/data/Carcinogenicity-Rodents.csv
new file mode 100644
index 0000000..03b38d3
--- /dev/null
+++ b/data/Carcinogenicity-Rodents.csv
@@ -0,0 +1,1119 @@
+SID,SMILES,Carcinogenicity-Rodents
+48413127,C1=CC=C2C(=C1)C3=C(N2)N=C(C=C3)N,carcinogenic
+48413128,CC1=CC(=O)[N-]S(=O)(=O)O1.[K+],non-carcinogenic
+48413129,CC=O,carcinogenic
+48413130,CC=NN(C)C=O,carcinogenic
+48413132,CC(=O)N,carcinogenic
+48413133,CC(=O)NC1=CC=C(C=C1)O,carcinogenic
+48413134,CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2,non-carcinogenic
+48413136,CC#N,non-carcinogenic
+48413139,CC(=O)NNC1=CC=C(C=C1)CO,carcinogenic
+48413140,CC(=O)NNC(=O)C1=CC=NC=C1,carcinogenic
+48413141,CC1=CC(=O)C(C(=O)O1)C(=O)C,non-carcinogenic
+48413142,CC(=O)NNC1=CC=CC=C1,carcinogenic
+48413145,CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2,carcinogenic
+48413147,CC(=O)NC1=CC=C(C=C1)CC(=O)O,non-carcinogenic
+48413149,C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,carcinogenic
+48413150,C=CC=O,non-carcinogenic
+48413151,CCOC(C=C)OCC,non-carcinogenic
+48413152,C=CC=NO,non-carcinogenic
+48413153,CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C,carcinogenic
+48413154,C=CC(=O)N,carcinogenic
+48413155,C=CC(=O)O,non-carcinogenic
+48413156,C=CC#N,carcinogenic
+48413158,CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C,carcinogenic
+48413159,C(CCC(=O)N)CC(=O)N,non-carcinogenic
+48413160,C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N,carcinogenic
+48413162,COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1,carcinogenic
+48413163,COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1,carcinogenic
+48413165,C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl,non-carcinogenic
+48413166,CC(C)(C=NOC(=O)NC)SC,non-carcinogenic
+48413168,CCCCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+],non-carcinogenic
+48413169,CCCCCCCCCC[N+](C)(C)[O-],non-carcinogenic
+48413170,C1(C(=O)NC(=O)N1)NC(=O)N,non-carcinogenic
+48413171,C=CCO,non-carcinogenic
+48413172,C=CCCl,non-carcinogenic
+48413175,CC(C)CC(=O)OCC=C,carcinogenic
+48413176,C=CCN(C(=O)N)N=O,carcinogenic
+48413177,C=CCNN.Cl,carcinogenic
+48413178,[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+],non-carcinogenic
+48413179,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3Br)Br)N,carcinogenic
+48413181,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31.Cl,carcinogenic
+48413182,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31,carcinogenic
+48413183,C1=C(N=C(S1)N=C(N)N)CSCCNC2=NSN=C2N,carcinogenic
+48413184,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N,carcinogenic
+48413185,C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(O2)N,carcinogenic
+48413186,C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(S2)N,carcinogenic
+48413187,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)N,carcinogenic
+48413188,C1=C(OC(=C1)[N+](=O)[O-])C=CC2=NOC(=N2)N,carcinogenic
+48413193,C1=C(SC(=N1)N)[N+](=O)[O-],carcinogenic
+48413195,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N,carcinogenic
+48413196,CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C,carcinogenic
+48413198,C1=CC=C(C=C1)C2=CC=C(C=C2)N,carcinogenic
+48413200,C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)N,carcinogenic
+48413202,C1=CC(=CC=C1N)N(CCO)CCO.OS(=O)(=O)O,non-carcinogenic
+48413203,C1=NNC(=N1)N,carcinogenic
+48413204,C(CCCCCN)CCCCC(=O)O,carcinogenic
+48413207,[NH4+].[OH-],non-carcinogenic
+48413209,CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O,non-carcinogenic
+48413210,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O,non-carcinogenic
+48413211,CCCCCN(C(=O)N)N=O,carcinogenic
+48413214,CC=CC1=CC=C(C=C1)OC,non-carcinogenic
+48413215,C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O,non-carcinogenic
+48413216,C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,non-carcinogenic
+48413218,C1=CC=C(C=C1)N.Cl,carcinogenic
+48413219,COC1=CC=CC=C1N.Cl,carcinogenic
+48413220,COC1=CC=C(C=C1)N.Cl,non-carcinogenic
+48413221,C1=CC=C(C(=C1)C(=O)O)N,non-carcinogenic
+48413222,C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O,non-carcinogenic
+48413224,CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,carcinogenic
+48413225,CN1CCC=C(C1)C(=O)OC.Cl,carcinogenic
+48413226,COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)[O-].[Na+],carcinogenic
+48413228,C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=C(C=C2)Cl)Cl,carcinogenic
+48413229,C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl,carcinogenic
+48413230,C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413231,O[As](=O)(O)[O-].[Na+],non-carcinogenic
+48413232,O1[As]2O[As]3O[As]1O[As](O2)O3,non-carcinogenic
+48413233,[O-][As]=O.[Na+],non-carcinogenic
+48413235,C(C(C1C(=C(C(=O)O1)O)O)O)O,non-carcinogenic
+48413236,COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N,non-carcinogenic
+48413237,CC(=O)OC1=CC=CC=C1C(=O)O,non-carcinogenic
+48413239,COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F,non-carcinogenic
+48413240,CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O.Cl,non-carcinogenic
+48413241,CCNC1=NC(=NC(=N1)Cl)NC(C)C,carcinogenic
+48413242,CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,non-carcinogenic
+48413243,CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl,carcinogenic
+48413245,C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,carcinogenic
+48413248,CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],carcinogenic
+48413249,CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C,non-carcinogenic
+48413250,[N-]=[N+]=[N-].[Na+],non-carcinogenic
+48413251,COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1,non-carcinogenic
+48413252,C1=CC=C(C=C1)N=NC2=CC=CC=C2,carcinogenic
+48413253,CN=[N+](C)[O-],carcinogenic
+48413254,CCCN=[N+](CCC)[O-],carcinogenic
+48413256,CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-],carcinogenic
+48413259,CC(=O)[O-].CC(=O)[O-].[Ba+2],non-carcinogenic
+48413260,O.O.[Cl-].[Cl-].[Ba+2],non-carcinogenic
+48413261,CCOCCC1=C(N=C(N2C1=NC=N2)N)C3=CC=CC=C3,carcinogenic
+48413262,C1=CC(=CC=C1C(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O,non-carcinogenic
+48413263,C1=CC=C(C=C1)C=O,carcinogenic
+48413264,C1=CC=CC=C1,carcinogenic
+48413265,C1=CC=C(C=C1)[N+]#N.OS(=O)(=O)[O-],carcinogenic
+48413267,C1=CC(=CC=C1C2=CC=C(C=C2)N)N,carcinogenic
+48413268,C1=CC(=CC=C1C2=CC=C(C=C2)N)N.Cl.Cl,carcinogenic
+48413269,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,carcinogenic
+48413270,C1=CC=C(C=C1)C(=O)[O-].[Na+],non-carcinogenic
+48413271,C1=CC=C2C(=C1)C=CO2,carcinogenic
+48413272,C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N,non-carcinogenic
+48413274,C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O,non-carcinogenic
+48413275,C1=CC(=O)C=CC1=O,carcinogenic
+48413276,C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3,non-carcinogenic
+48413277,C1=CC2=NNN=C2C=C1,non-carcinogenic
+48413278,C1=CC=C(C=C1)C(Cl)(Cl)Cl,carcinogenic
+48413279,C1=CC=C(C=C1)C(=O)NN,carcinogenic
+48413280,CC(=O)OCC1=CC=CC=C1,carcinogenic
+48413281,C1=CC=C(C=C1)CO,non-carcinogenic
+48413282,C1=CC=C(C=C1)CCl,carcinogenic
+48413287,C1=CC=C(C=C1)C[N+]2=NOC(=C2CC(=O)N)[O-],carcinogenic
+48413288,[Be+2].[O-]S(=O)(=O)[O-],non-carcinogenic
+48413289,CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl,non-carcinogenic
+48413290,C1=CC=C(C=C1)C2=CC=CC=C2,non-carcinogenic
+48413291,CC(C)(CCCOC1=CC(=C(C=C1)OCCCC(C)(C)C(=O)O)C2=CC=CC=C2)C(=O)O,carcinogenic
+48413293,C(C(CO)(CBr)CBr)O,carcinogenic
+48413294,CC1CC(CC(C1)(OOC(C)(C)C)OOC(C)(C)C)(C)C,non-carcinogenic
+48413295,CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC,non-carcinogenic
+48413296,CC(CCl)OC(C)CCl,carcinogenic
+48413302,C(OCCl)Cl,carcinogenic
+48413303,C(C(CBr)Br)OP(=O)([O-])OCC(CBr)Br.C(C(CBr)Br)OP(=O)([O-])OCC(CBr)Br.[Mg+2],carcinogenic
+48413305,C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(S3)[N+](=O)[O-])N(CCO)CCO,carcinogenic
+48413309,CN(C)C(=S)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C,non-carcinogenic
+48413311,CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,non-carcinogenic
+48413312,CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],non-carcinogenic
+48413313,C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)N)O.[Na+].[Na+],carcinogenic
+48413314,C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+],carcinogenic
+48413315,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+],carcinogenic
+48413316,C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+].[Cu].[Cu],carcinogenic
+48413317,C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N,carcinogenic
+48413318,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48413319,C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
+48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],carcinogenic
+48413322,C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO,non-carcinogenic
+48413324,B(O)(O)O,non-carcinogenic
+48413325,[O-]Br(=O)=O.[K+],carcinogenic
+48413326,C(C=O)Br,non-carcinogenic
+48413328,C(Cl)(Cl)Br,carcinogenic
+48413329,CCBr,carcinogenic
+48413330,C(CBr)O,carcinogenic
+48413333,C=CC=C,carcinogenic
+48413334,CCCCOCCO,carcinogenic
+48413335,CC(C)(C)O,carcinogenic
+48413337,CCCCCl,non-carcinogenic
+48413338,CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O,non-carcinogenic
+48413339,CCCCN(C=O)N,carcinogenic
+48413340,CCCCOC(=O)C1=CC=C(C=C1)O,non-carcinogenic
+48413341,CCCCN(CCCCO)N=O,carcinogenic
+48413342,CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO,non-carcinogenic
+48413345,CCCCN(C(=O)N)N=O,carcinogenic
+48413346,CC(C)(C)C1=C(C=CC(=C1)OC)O,carcinogenic
+48413347,CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,carcinogenic
+48413348,CCCCN(CCCC)N,carcinogenic
+48413349,CCCCNN.Cl,carcinogenic
+48413350,CCCCNNCCCC.Cl.Cl,carcinogenic
+48413351,CC(C)(C)C1=C(C=CC(=C1)O)O,non-carcinogenic
+48413352,CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,non-carcinogenic
+48413354,CCCCNC(=O)N,non-carcinogenic
+48413356,C1CC(=O)OC1,non-carcinogenic
+48413357,CC(=O)[O-].CC(=O)[O-].[Cd+2],non-carcinogenic
+48413358,[Cl-].[Cl-].[Cd+2],carcinogenic
+48413359,O.[Cl-].[Cl-].[Cd+2],non-carcinogenic
+48413360,CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cd+2],non-carcinogenic
+48413361,[O-]S(=O)(=O)[O-].[Cd+2],carcinogenic
+48413362,O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2],non-carcinogenic
+48413363,C1=CC(=C(C=C1C=CC(=O)O)O)O,carcinogenic
+48413364,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,non-carcinogenic
+48413368,CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2],non-carcinogenic
+48413371,CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6,non-carcinogenic
+48413372,C1CCC(=O)NCC1,non-carcinogenic
+48413373,CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC,carcinogenic
+48413374,C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl,carcinogenic
+48413375,C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,carcinogenic
+48413376,C(=O)(N)NN.Cl,carcinogenic
+48413377,C1=CC=C(C=C1)NNC(=O)N,carcinogenic
+48413378,C1=CC(=CC=C1NC(=O)N)[As](=O)(O)O,non-carcinogenic
+48413380,C1=CC=C2C(=C1)C3=CC=CC=C3N2,carcinogenic
+48413381,CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C,non-carcinogenic
+48413382,C(Cl)(Cl)(Cl)Cl,carcinogenic
+48413383,C(C(=O)O)N(C(=O)N)N=O,carcinogenic
+48413384,CCC(CC)(C(=O)NC(=O)N)Br,non-carcinogenic
+48413385,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C,non-carcinogenic
+48413388,CC1=CCC(CC1=O)C(=C)C,non-carcinogenic
+48413390,C1=CC=C(C(=C1)O)O,carcinogenic
+48413392,CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C,non-carcinogenic
+48413393,CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl,non-carcinogenic
+48413397,C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,carcinogenic
+48413400,C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl,non-carcinogenic
+48413401,C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413402,C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O,carcinogenic
+48413403,CCC(CCC(C(CC(C(C(CCl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413405,[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]Cl.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],non-carcinogenic
+48413407,ClCl,non-carcinogenic
+48413409,C1=CC(=CC=C1N)OC2=CC=C(C=C2)Cl,carcinogenic
+48413410,C1(C(=C(C(=O)O1)Cl)C(Cl)Cl)O,carcinogenic
+48413412,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl,non-carcinogenic
+48413413,CC(=C)CCl,carcinogenic
+48413413,CC(=C)CCl,carcinogenic
+48413415,C1=CC=C(C(=C1)[N+](=O)[O-])Cl,carcinogenic
+48413416,C1=CC(=CC=C1[N+](=O)[O-])Cl,carcinogenic
+48413417,C1=CC(=C(C=C1N)N)Cl,carcinogenic
+48413418,C1=CC(=C(C=C1Cl)N)N,carcinogenic
+48413419,C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O,non-carcinogenic
+48413420,CC(CCl)O,non-carcinogenic
+48413421,CC1=C(C=C(C=C1)N)Cl,non-carcinogenic
+48413422,CC1=C(C=C(C=C1)Cl)N,carcinogenic
+48413423,CC1=C(C=CC(=C1)Cl)N.Cl,carcinogenic
+48413424,C(C(F)(F)F)Cl,carcinogenic
+48413425,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C,carcinogenic
+48413426,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)NCCO)Cl)C,carcinogenic
+48413428,C1=CC=C(C=C1)C(=O)CCl,non-carcinogenic
+48413429,CC(=O)NC1=CC=C(C=C1)C(=O)CCl,non-carcinogenic
+48413430,C1=CC(=CC=C1N)Cl,non-carcinogenic
+48413431,C1=CC(=CC=C1N)Cl.Cl,carcinogenic
+48413432,C1=CC=C(C(=C1)C=C(C#N)C#N)Cl,non-carcinogenic
+48413434,CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O,carcinogenic
+48413436,C(F)(F)Cl,non-carcinogenic
+48413438,C[N+](C)(C)CCCl.[Cl-],non-carcinogenic
+48413440,C(F)Cl,carcinogenic
+48413441,C(Cl)(Cl)Cl,carcinogenic
+48413442,COCCl,carcinogenic
+48413443,C1=CC=NC(=C1)CCl.Cl,non-carcinogenic
+48413444,C1=CC(=CN=C1)CCl.Cl,carcinogenic
+48413445,C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl,non-carcinogenic
+48413446,CN(C)C(=O)NC1=CC=C(C=C1)Cl,carcinogenic
+48413447,CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C,non-carcinogenic
+48413448,C#CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OC(=O)N,carcinogenic
+48413449,C1=CC(=CC=C1SC2=CC(=C(C=C2Cl)Cl)Cl)Cl,non-carcinogenic
+48413450,C([N+](=O)[O-])(Cl)(Cl)Cl,non-carcinogenic
+48413451,C=CC(=C)Cl,carcinogenic
+48413451,C=CC(=C)Cl,carcinogenic
+48413456,C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl,carcinogenic
+48413457,C(CCl)N(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,carcinogenic
+48413458,C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O,non-carcinogenic
+48413459,CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl,non-carcinogenic
+48413461,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O)CO.[Na+].[Na+],non-carcinogenic
+48413462,C[N+](C)(C)CCO.[Cl-],non-carcinogenic
+48413464,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3],non-carcinogenic
+48413465,C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O,carcinogenic
+48413466,CC1=C(N=CN1)CSCCNC(=NC)NC#N,non-carcinogenic
+48413467,C1=CC=C(C=C1)C=CC=O,non-carcinogenic
+48413468,C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N,carcinogenic
+48413469,CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl,carcinogenic
+48413470,CC(=CCCC(=CC=O)C)C,non-carcinogenic
+48413473,CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C,carcinogenic
+48413475,CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl,carcinogenic
+48413477,C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N,non-carcinogenic
+48413479,O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Co+2],carcinogenic
+48413480,CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O,non-carcinogenic
+48413482,CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC(=CC=C3)O,non-carcinogenic
+48413484,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2],non-carcinogenic
+48413485,C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.[Cu],non-carcinogenic
+48413486,CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C,non-carcinogenic
+48413487,C1=CC=C2C(=C1)C=CC(=O)O2,carcinogenic
+48413488,CC1=C(C=CC(=C1)OC)N,carcinogenic
+48413489,CC1=CC(=C(C=C1)OC)N,carcinogenic
+48413491,C1=CC=C(C=C1)[N+](=N[O-])[O-].[NH4+],carcinogenic
+48413494,C(#N)N=C(N)N,non-carcinogenic
+48413495,C1CCC(CC1)NS(=O)(=O)[O-].[Na+],carcinogenic
+48413497,C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N,non-carcinogenic
+48413498,C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O,non-carcinogenic
+48413499,C1CCC(=O)CC1,non-carcinogenic
+48413500,C1CCC(CC1)NSC2=NC3=CC=CC=C3S2,non-carcinogenic
+48413501,C1CCC(CC1)N.Cl,non-carcinogenic
+48413502,C1CCC(CC1)N.OS(=O)(=O)O,non-carcinogenic
+48413504,COC1=C(C=C(C=C1)C(=O)NC2=C(C=NC=C2Cl)Cl)OC3CCCC3,carcinogenic
+48413505,C1CNP(=O)(OC1)N(CCCl)CCCl,carcinogenic
+48413506,CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,non-carcinogenic
+48413507,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C,carcinogenic
+48413508,C(C(C(=O)O)N)S.Cl,non-carcinogenic
+48413509,COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+],carcinogenic
+48413510,CN(C)N=NC1=C(NC=N1)C(=O)N,carcinogenic
+48413511,CN(C)NC(=O)CCC(=O)O,carcinogenic
+48413512,C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,carcinogenic
+48413513,C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,non-carcinogenic
+48413514,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,carcinogenic
+48413515,C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl,carcinogenic
+48413516,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,carcinogenic
+48413517,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,carcinogenic
+48413517,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,carcinogenic
+48413520,CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C,carcinogenic
+48413521,CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C,carcinogenic
+48413522,CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C,non-carcinogenic
+48413523,CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,non-carcinogenic
+48413531,CC(=O)N(C1=CC=CC2=C1CC3=CC=CC=C32)C(=O)C,carcinogenic
+48413532,CC(=O)NNC(=O)C,non-carcinogenic
+48413534,C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C,non-carcinogenic
+48413535,C=CCN(CC=C)N,carcinogenic
+48413536,C=CCNNCC=C.Cl.Cl,carcinogenic
+48413537,C=CCN(CC=C)N=O,carcinogenic
+48413539,C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48413540,COC1=C(C=C(C=C1)N)N.OS(=O)(=O)O,carcinogenic
+48413541,C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N,non-carcinogenic
+48413542,C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N)N,non-carcinogenic
+48413544,CC1=C(C=C(C=C1)N)N,carcinogenic
+48413545,CC1=C(C=C(C=C1)N)N.Cl.Cl,carcinogenic
+48413546,CC1=C(C=CC=C1N)N.Cl.Cl,non-carcinogenic
+48413547,CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O,non-carcinogenic
+48413548,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,non-carcinogenic
+48413549,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,non-carcinogenic
+48413552,C1=CC=C2C(=C1)OC3=CC=CC=C3O2,non-carcinogenic
+48413554,CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C.Cl,non-carcinogenic
+48413555,C(C(CBr)Br)Cl,carcinogenic
+48413556,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogenic
+48413557,C(CBr)Br,carcinogenic
+48413558,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogenic
+48413559,C1=CC2=C(C=C(C=C2Br)Br)N=C1,non-carcinogenic
+48413560,CCCCNC(=O)N(CCCC)N=O,carcinogenic
+48413561,CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C,non-carcinogenic
+48413565,C(=O)C(=C(C(=O)O)Cl)Cl,non-carcinogenic
+48413566,CC(=C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,non-carcinogenic
+48413567,C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl,non-carcinogenic
+48413568,C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],non-carcinogenic
+48413569,C1=C(C=C(C(=C1Cl)N)Cl)N,carcinogenic
+48413570,C(C(=O)O)(Cl)Cl,carcinogenic
+48413571,C(#CCl)Cl,carcinogenic
+48413572,C1=CC=C(C(=C1)Cl)Cl,non-carcinogenic
+48413573,C1=CC(=CC=C1Cl)Cl,carcinogenic
+48413574,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N,carcinogenic
+48413576,C(C=CCCl)Cl,carcinogenic
+48413578,C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl,non-carcinogenic
+48413579,C(F)(F)(Cl)Cl,non-carcinogenic
+48413580,C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl,non-carcinogenic
+48413581,CC(Cl)Cl,non-carcinogenic
+48413582,C(CCl)Cl,carcinogenic
+48413583,C1=CC(=C(C=C1Cl)Cl)O,non-carcinogenic
+48413584,CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,non-carcinogenic
+48413585,CC(C(=O)O)OC1=C(C=CC(=C1)Cl)Cl,non-carcinogenic
+48413586,C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,non-carcinogenic
+48413587,CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl,non-carcinogenic
+48413588,CCCCC(CC)COC(=O)COC1=C(C=C(C=C1)Cl)Cl,non-carcinogenic
+48413589,CC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl,non-carcinogenic
+48413590,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,non-carcinogenic
+48413591,C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl,non-carcinogenic
+48413592,CC(CCl)Cl,carcinogenic
+48413593,COP(=O)(OC)OC=C(Cl)Cl,carcinogenic
+48413596,C1CCC(CC1)NC(=S)NC2CCCCC2,non-carcinogenic
+48413597,C1C2C3CC4C(C3C1C5C2O5)O4,non-carcinogenic
+48413598,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413599,C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6,non-carcinogenic
+48413603,CCN(CC)C(=O)C1=CC=CC(=C1)C,non-carcinogenic
+48413604,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,non-carcinogenic
+48413607,CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl,non-carcinogenic
+48413611,CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,carcinogenic
+48413612,CCNC(=S)NCC,carcinogenic
+48413613,C(CC(C(F)F)(C(=O)O)N)CN,non-carcinogenic
+48413614,C(=O)NNC=O,carcinogenic
+48413615,C1C2=CC=CC=C2C(=O)N3N1C(=O)C4=CC=CC=C4C3,carcinogenic
+48413616,C1C(O1)COC2=CC(=CC=C2)OCC3CO3,carcinogenic
+48413620,C1CC(=O)OC2=CC=CC=C21,carcinogenic
+48413621,CCCC1=CC2=C(C=C1)OCO2,carcinogenic
+48413624,CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C,carcinogenic
+48413625,CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O.Cl,non-carcinogenic
+48413627,CNC(=O)CSP(=S)(OC)OC,non-carcinogenic
+48413628,CC1CC(OC(O1)C)OC(=O)C,carcinogenic
+48413628,CC1CC(OC(O1)C)OC(=O)C,carcinogenic
+48413630,COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N,carcinogenic
+48413631,COC1=CC(=C(C=C1)N)OC.Cl,non-carcinogenic
+48413632,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,carcinogenic
+48413633,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N.Cl.Cl,carcinogenic
+48413638,CC(=O)NCCSP(=S)(OC)OC,non-carcinogenic
+48413641,CO[P+](=O)OC,carcinogenic
+48413643,COP(=O)(N1CCOCC1)OC,carcinogenic
+48413644,CC1=CC(=NC(=N1)C2=CC=C(O2)[N+](=O)[O-])C,carcinogenic
+48413646,COC(=O)C1=CC=C(C=C1)C(=O)OC,non-carcinogenic
+48413647,CC(=O)N(C)C,non-carcinogenic
+48413648,CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl,carcinogenic
+48413649,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl,non-carcinogenic
+48413650,CN(C)CNC1=NN=C(O1)C=CC2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48413651,CC1=CC(=CC(=C1N(C)C)C)O,non-carcinogenic
+48413652,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C,non-carcinogenic
+48413654,CC[NH2+]C(=O)N(CCN(C)C)N=O.N(=O)[O-],carcinogenic
+48413660,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N.Cl.Cl,carcinogenic
+48413661,CN(C)C(=O)Cl,carcinogenic
+48413662,CNC.CN(C)C(=S)S,non-carcinogenic
+48413663,CCCCCCCCCCCC[N+](C)(C)[O-],non-carcinogenic
+48413664,CN(C)C=O,non-carcinogenic
+48413665,CN(C)N,carcinogenic
+48413666,CNNC.Cl.Cl,carcinogenic
+48413667,CN(C)NC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48413668,CN(C)[N+](=O)[O-],carcinogenic
+48413670,CC(=CCl)C,carcinogenic
+48413671,CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OS(=O)(=O)C,non-carcinogenic
+48413672,CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=CC,non-carcinogenic
+48413676,C1CN(CCN(C1)N=O)N=O,carcinogenic
+48413678,C1CN(CCN1N=O)N=O,carcinogenic
+48413681,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],carcinogenic
+48413681,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],carcinogenic
+48413684,C1COCCO1,carcinogenic
+48413685,CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC,non-carcinogenic
+48413686,C1CCN(CC1)C(=S)SSSSSSC(=S)N2CCCCC2,non-carcinogenic
+48413687,CCCCCN(CCCCC)N=O,carcinogenic
+48413688,CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl,non-carcinogenic
+48413689,C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3,non-carcinogenic
+48413690,C1=CC=C(C=C1)C(C#N)C2=CC=CC=C2,non-carcinogenic
+48413691,C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2,non-carcinogenic
+48413694,CCC(O)OC(CC)O,non-carcinogenic
+48413695,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+],carcinogenic
+48413696,C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+],non-carcinogenic
+48413697,C(=S)(N)NNC(=S)N,non-carcinogenic
+48413700,CCCCCCCCCCCCN=C(N)N.CC(=O)O,non-carcinogenic
+48413703,C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F,non-carcinogenic
+48413704,CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O,carcinogenic
+48413705,CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O,carcinogenic
+48413708,C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+],non-carcinogenic
+48413709,CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl,non-carcinogenic
+48413713,CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O,non-carcinogenic
+48413715,C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
+48413716,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
+48413717,C(C(OC(F)F)(F)F)(F)Cl,non-carcinogenic
+48413719,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4,non-carcinogenic
+48413720,CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O,non-carcinogenic
+48413721,C1C(O1)CCl,carcinogenic
+48413724,CCC1CO1,carcinogenic
+48413725,C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+],non-carcinogenic
+48413726,CCCCCCCCCCCCCCCCCC(=O)[O-].CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O,non-carcinogenic
+48413727,C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4,non-carcinogenic
+48413729,CC12CCC3C(C1CCC2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl,carcinogenic
+48413734,CCSCCC(C(=O)O)N,carcinogenic
+48413737,CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,non-carcinogenic
+48413738,CCOC(=O)C=C,carcinogenic
+48413739,CCO,carcinogenic
+48413740,CCN=[N+](CC)[O-],carcinogenic
+48413741,CC[N+](=NC)[O-],carcinogenic
+48413744,CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl,non-carcinogenic
+48413745,CCN(C=O)N,carcinogenic
+48413746,CCOC(=O)C1C(O1)(C)C2=CC=CC=C2,non-carcinogenic
+48413747,CCN(C(=N)N[N+](=O)[O-])N=O,carcinogenic
+48413748,CCN(C(=O)N)N=O,carcinogenic
+48413749,CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,non-carcinogenic
+48413751,CCC1=CC=CC=C1,carcinogenic
+48413752,C(CO)O,non-carcinogenic
+48413754,C1CN1,carcinogenic
+48413755,C1CO1,carcinogenic
+48413756,C1CNC(=S)N1,carcinogenic
+48413757,C1CNC(=O)N1,non-carcinogenic
+48413758,C(CNC(=S)[S-])NC(=S)[S-].[Na+].[Na+],non-carcinogenic
+48413761,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,carcinogenic
+48413762,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,carcinogenic
+48413763,CCNN.Cl,carcinogenic
+48413764,CCN(C(=O)NCCO)N=O,carcinogenic
+48413765,CCN(C(=O)NCC(=O)C)N=O,carcinogenic
+48413766,CCN(C#N)N=O,carcinogenic
+48413769,CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C,non-carcinogenic
+48413770,CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O,non-carcinogenic
+48413772,COC1=C(C=CC(=C1)CC=C)O,non-carcinogenic
+48413773,C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.Cl,non-carcinogenic
+48413774,CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+],non-carcinogenic
+48413775,CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC,non-carcinogenic
+48413776,CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,non-carcinogenic
+48413777,[Cl-].[Cl-].[Cl-].[Fe+3],non-carcinogenic
+48413778,C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O.[Fe+3],non-carcinogenic
+48413779,CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3],non-carcinogenic
+48413781,CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,non-carcinogenic
+48413783,CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F,non-carcinogenic
+48413784,C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)C(F)(F)F,carcinogenic
+48413785,[F-].[Na+],non-carcinogenic
+48413786,C1=CC(=CC=C1C2=CC=C(C=C2)F)N,carcinogenic
+48413789,C1=C(C(=O)NC(=O)N1)F,carcinogenic
+48413790,CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl,non-carcinogenic
+48413792,C=O,carcinogenic
+48413795,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NNC=O,carcinogenic
+48413797,C(=O)NN,carcinogenic
+48413799,CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O,carcinogenic
+48413801,C1=COC=C1,carcinogenic
+48413802,C1=COC(=C1)C=O,carcinogenic
+48413803,C1=COC(=C1)CO,carcinogenic
+48413807,CC(C)(CCCCCCC(C)(C)CO)CO,non-carcinogenic
+48413809,CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-],carcinogenic
+48413810,CC(=CCCC(=CCOC(=O)C)C)C,non-carcinogenic
+48413812,CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O,non-carcinogenic
+48413813,CC1=CC=CN2C1=NC3=C2N=C(C=C3)N,carcinogenic
+48413814,C1=CC2=NC3=C(N2C=C1)N=C(C=C3)N,carcinogenic
+48413817,C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N,non-carcinogenic
+48413818,C(CC=O)CC=O,non-carcinogenic
+48413821,C(C(CCl)O)O,non-carcinogenic
+48413823,C1C(O1)CO,carcinogenic
+48413827,CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Na+].[Na+],non-carcinogenic
+48413828,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+],carcinogenic
+48413830,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48413831,CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC,carcinogenic
+48413834,C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl,carcinogenic
+48413836,C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413837,C1CCCNCCC1,non-carcinogenic
+48413839,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413840,C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl,carcinogenic
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413845,C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl,non-carcinogenic
+48413846,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,carcinogenic
+48413847,C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl,non-carcinogenic
+48413848,CC=CC=CC=O,carcinogenic
+48413849,CN(C)C(=O)NC1CC2CC1C3C2CCC3,non-carcinogenic
+48413850,C1N2CN3CN1CN(C2)C3,non-carcinogenic
+48413851,C(N(CO)C1=NC(=NC(=N1)N(CO)CO)N(CO)CO)O,carcinogenic
+48413853,CCCCCC=NN(C)C=O,carcinogenic
+48413857,CCCCCCN(C(=O)N)N=O,carcinogenic
+48413858,CCCCCCC1=C(C=C(C=C1)O)O,non-carcinogenic
+48413859,C1=C(NC=N1)CC(C(=O)O)N.Cl,non-carcinogenic
+48413861,NN,carcinogenic
+48413862,NN.OS(=O)(=O)O,carcinogenic
+48413863,C1=CC(=CC=C1C2=CSC(=N2)NN)N,carcinogenic
+48413864,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NN,carcinogenic
+48413865,C1=CC(=CC=C1C2=CSC(=N2)NN)[N+](=O)[O-],carcinogenic
+48413868,C1=CC(=CC=C1C(=O)O)NN.Cl,carcinogenic
+48413869,C1=CC=C(C=C1)NNC2=CC=CC=C2,carcinogenic
+48413871,C(C(F)(F)F)(Cl)Cl,carcinogenic
+48413872,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,non-carcinogenic
+48413873,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O,non-carcinogenic
+48413875,C1=CC(=CC=C1O)O,carcinogenic
+48413876,C1=CC=C(C=C1)COC2=CC=C(C=C2)O,non-carcinogenic
+48413878,CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O,carcinogenic
+48413881,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O,carcinogenic
+48413884,CCNC(=O)N(CCO)N=O,carcinogenic
+48413885,C(CO)N(C(=O)N)N=O,carcinogenic
+48413888,C(CN(C(=O)N)N=O)CO,carcinogenic
+48413889,C1=CC2=C(C(=C1)O)N=CC=C2,non-carcinogenic
+48413890,C=CC(C1=CC2=C(C=C1)OCO2)O,carcinogenic
+48413892,CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,carcinogenic
+48413893,C1=CN(N=C1NC(=NCC(F)(F)F)N)CCCCC(=O)N,carcinogenic
+48413894,CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cl,non-carcinogenic
+48413895,C(C(=O)O)NCC(=O)[O-].[Na+],non-carcinogenic
+48413897,C1=CC=C2C(=C1)C(=CN2)CC(=O)O,non-carcinogenic
+48413898,CC1(C2=C(C=CC(=C2)C3=NNC(=O)CC3)NC1=O)C,carcinogenic
+48413900,CC(C1OCC(O1)CO)I,carcinogenic
+48413902,C(I)(I)I,non-carcinogenic
+48413903,CCN(CC)CCCNC(=O)CN1C(=C(C=N1)C2=CC=CC=C2)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O,non-carcinogenic
+48413904,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N,carcinogenic
+48413905,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N.Cl,carcinogenic
+48413907,CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C,carcinogenic
+48413909,CC(C)COC(=O)C1=CC=C(C=C1)O,non-carcinogenic
+48413910,CC(C)CON=O,carcinogenic
+48413912,CC(C)C=O,non-carcinogenic
+48413913,C(C(F)(F)F)(OC(F)F)Cl,non-carcinogenic
+48413914,C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O,non-carcinogenic
+48413915,COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3,carcinogenic
+48413916,C1=CN=CC=C1C(=O)NN,carcinogenic
+48413917,C1=CN=CC=C1C(=O)N,non-carcinogenic
+48413918,C1=CN=CC=C1C(=O)O,non-carcinogenic
+48413919,COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)O,carcinogenic
+48413920,CC1=CC(=O)CC(C1)(C)C,carcinogenic
+48413921,C1CN(P(=O)(OC1)NCCCl)CCCl,carcinogenic
+48413922,CC(=C)C=C,carcinogenic
+48413923,CC(C)O,non-carcinogenic
+48413924,CC(C)OC1=CC=C(C=C1)NC2=CC=CC=C2,non-carcinogenic
+48413925,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,non-carcinogenic
+48413926,CC1=NN(C(=C1)OC(=O)N(C)C)C(C)C,non-carcinogenic
+48413927,CC(C)OC(=O)NC1=CC=CC=C1,non-carcinogenic
+48413928,CC=CC1=CC2=C(C=C1)OCO2,non-carcinogenic
+48413930,CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,non-carcinogenic
+48413931,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,non-carcinogenic
+48413933,C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48413935,C1=C(OC=C(C1=O)O)CO,carcinogenic
+48413936,CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O,carcinogenic
+48413938,CC(=O)O[Pb]OC(=O)C.O.O.O.O.[Pb].[Pb],carcinogenic
+48413939,CN(C)C(=S)S[Pb]SC(=S)N(C)C,non-carcinogenic
+48413941,CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl,non-carcinogenic
+48413943,CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,non-carcinogenic
+48413945,CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl.Cl,non-carcinogenic
+48413946,C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O,non-carcinogenic
+48413947,CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3,non-carcinogenic
+48413948,CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C,carcinogenic
+48413949,CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3,carcinogenic
+48413950,CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C.Cl.Cl.Cl,carcinogenic
+48413951,CC1=CC(=C2C(=C1O)C(=O)C34C5C6C(C3C(=O)C7=C(C8=C(C=C(C(=C8C(=O)C67C(C5O)C(=O)C4=C2O)O)C)O)O)O)O,carcinogenic
+48413953,O.O.O.O.O.O.[Mg+2].[Cl-].[Cl-],non-carcinogenic
+48413954,CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC,non-carcinogenic
+48413955,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,non-carcinogenic
+48413956,C1=CC(=O)NNC1=O,non-carcinogenic
+48413957,C(=C[O-])C=O.[Na+],carcinogenic
+48413959,O.[O-]S(=O)(=O)[O-].[Mn+2],non-carcinogenic
+48413960,CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl,non-carcinogenic
+48413961,C(C(C(C(C(CO)O)O)O)O)O,non-carcinogenic
+48413963,CC1=CC2=C(NC3=CC=CC=C32)[NH+]=C1N.CC(=O)[O-],carcinogenic
+48413964,CC1=CC2=C(C=CC=N2)C3=C1N(C(=N3)N)C,carcinogenic
+48413965,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N,carcinogenic
+48413967,CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O,non-carcinogenic
+48413968,C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl,carcinogenic
+48413969,CC1CCC(C(C1)O)C(C)C,non-carcinogenic
+48413971,C1=CC=C2C(=C1)NC(=S)S2,carcinogenic
+48413972,C1=CC=C2C(=C1)N=C(S2)[S-].C1=CC=C2C(=C1)N=C(S2)[S-].[Zn+2],non-carcinogenic
+48413974,C1=NC2=C(N1)C(=S)N=CN2,non-carcinogenic
+48413978,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC,non-carcinogenic
+48413980,CC(=C)C#N,non-carcinogenic
+48413981,CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2,non-carcinogenic
+48413982,CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2,non-carcinogenic
+48413983,CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2.Cl,carcinogenic
+48413985,CN1C=CNC1=S,carcinogenic
+48413986,CSCCC(C(=O)O)N,non-carcinogenic
+48413987,CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,non-carcinogenic
+48413988,COC1=C(C=CC(=C1)N)N=NC2=CC=CC=C2,non-carcinogenic
+48413990,COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)N,carcinogenic
+48413992,COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl,non-carcinogenic
+48413993,COC1=CC=C(C=C1)O,carcinogenic
+48413994,COC(C1=CC=CC=C1)C(=O)O,non-carcinogenic
+48413995,COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,carcinogenic
+48413996,CCN=[N+](C)[O-],carcinogenic
+48413997,CBr,non-carcinogenic
+48413998,CC(C)(C)OC,carcinogenic
+48413999,COC(=O)N,carcinogenic
+48414000,COC(=O)NN,non-carcinogenic
+48414001,CC1=C(C=CC(=C1)Cl)OCC(=O)O,non-carcinogenic
+48414002,CC(C)(C(=O)OC)OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,carcinogenic
+48414003,CN1C=C(C(=O)C2=C1N=C(C=C2)C=CC3=CC=C(O3)[N+](=O)[O-])C(=O)[O-].[K+],carcinogenic
+48414006,CN(C=O)N,carcinogenic
+48414007,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O,non-carcinogenic
+48414010,CC(=C)C(=O)OC,non-carcinogenic
+48414011,COS(=O)(=O)C,carcinogenic
+48414012,CN(C(=N)N[N+](=O)[O-])N=O,carcinogenic
+48414013,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-],carcinogenic
+48414015,CN(C1=CC=C(C=C1)C=CC2=CC=NC3=CC=CC=C23)N=O,carcinogenic
+48414016,CN(C(=O)C1=CC=CC=C1)N=O,carcinogenic
+48414017,CN(C(=O)NCCCC(C(=O)O)N)N=O,carcinogenic
+48414021,COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogenic
+48414022,CN1CCCC1=O,carcinogenic
+48414023,CNC1=NC=NC2=C1NC=N2,non-carcinogenic
+48414024,CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O,non-carcinogenic
+48414026,CC(C)CC=NN(C)C=O,carcinogenic
+48414027,CC1=CC(=C(C=C1)O)O,carcinogenic
+48414029,CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O,non-carcinogenic
+48414030,CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C.Cl,non-carcinogenic
+48414031,C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N,carcinogenic
+48414033,CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,carcinogenic
+48414034,C(Cl)Cl,carcinogenic
+48414035,CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C,carcinogenic
+48414036,CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O,non-carcinogenic
+48414037,C1=CC(=CC=C1CC2=CC=C(C=C2)N)N.Cl.Cl,carcinogenic
+48414038,CCC(=NO)C,carcinogenic
+48414039,COC1=C(C=C(C=C1)CC=C)OC,carcinogenic
+48414042,CNN,carcinogenic
+48414043,CN[NH3+].OS(=O)(=O)[O-],carcinogenic
+48414045,CC1=NC=CN1,carcinogenic
+48414046,CC1=CC=CC2=CC=CC=C12,non-carcinogenic
+48414047,CC1=CC2=CC=CC=C2C=C1,non-carcinogenic
+48414048,CN[N+](=O)[O-],carcinogenic
+48414049,CN(CCCC(C1=CN=CC=C1)O)N=O,carcinogenic
+48414050,CN(CCCC(=O)C1=CN=CC=C1)N=O,carcinogenic
+48414052,CN(C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)N=O,carcinogenic
+48414054,C=CC(=O)NCO,carcinogenic
+48414055,COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl,carcinogenic
+48414056,CC1=CC2=C(C=C1)N=CC=C2,non-carcinogenic
+48414057,CC1=C2C(=CC=C1)C=CC=N2,non-carcinogenic
+48414058,CC1=CC=C(C=C1)C=C,non-carcinogenic
+48414060,CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C,non-carcinogenic
+48414061,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],non-carcinogenic
+48414062,CC1=NC=C(N1CCO)[N+](=O)[O-],carcinogenic
+48414063,CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,non-carcinogenic
+48414064,CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C,carcinogenic
+48414065,C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
+48414067,CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O,non-carcinogenic
+48414068,CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N,carcinogenic
+48414069,O=[Mo](=O)=O,carcinogenic
+48414070,CC(=O)NN,carcinogenic
+48414071,C(C(=O)O)Cl,non-carcinogenic
+48414073,C[As](=O)(O)O,non-carcinogenic
+48414075,C(C(C(=O)[O-])N)C(=O)O.[Na+],non-carcinogenic
+48414077,C(CC(=O)O)C(C(=O)[O-])N.[Na+],non-carcinogenic
+48414078,C(CC(=O)[O-])C(=O)O.[Na+],non-carcinogenic
+48414080,C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-].Cl,carcinogenic
+48414082,CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23,carcinogenic
+48414083,CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O,carcinogenic
+48414084,C1=CC=C2C=CC=CC2=C1,carcinogenic
+48414085,C1=CC=C2C(=C1)C=CC=C2CC(=O)N,non-carcinogenic
+48414086,C1=CC=C2C(=C1)C=CC=C2CC(=O)O,non-carcinogenic
+48414087,C1=CC2=C(C=CC=C2N)C(=C1)N,carcinogenic
+48414088,C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl,non-carcinogenic
+48414089,C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)NC4=CC5=CC=CC=C5C=C4,non-carcinogenic
+48414090,C1=CC=C2C(=C1)C=CC=C2NC(=S)N,non-carcinogenic
+48414092,C1=CC=C2C=C(C=CC2=C1)N,carcinogenic
+48414093,C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N,non-carcinogenic
+48414094,CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O,non-carcinogenic
+48414096,[Ni],non-carcinogenic
+48414097,CC(=O)[O-].CC(=O)[O-].[Ni+2],non-carcinogenic
+48414098,CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2],non-carcinogenic
+48414099,O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2],non-carcinogenic
+48414100,C1=CC(=CN=C1)C(=O)N,non-carcinogenic
+48414101,CN1CCCC1C2=CN=CC=C2,non-carcinogenic
+48414102,CN1CCCC1C2=CN=CC=C2.Cl,non-carcinogenic
+48414103,C1=CC(=CN=C1)C(=O)O,non-carcinogenic
+48414104,C1=CC(=CN=C1)C(=O)NN,carcinogenic
+48414107,CCNC(=O)NC1=NC=C(S1)[N+](=O)[O-],carcinogenic
+48414108,[N+](=O)([O-])[O-].[Na+],non-carcinogenic
+48414110,C(C(=O)O)N(CC(=O)O)CC(=O)O,carcinogenic
+48414111,C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+],carcinogenic
+48414112,N(=O)[O-].[Na+],carcinogenic
+48414114,COC1=C(C=C(C=C1)[N+](=O)[O-])N,carcinogenic
+48414115,C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N,carcinogenic
+48414118,C1=CC2=NC=C(N2C=C1)C3=CC=C(O3)[N+](=O)[O-],carcinogenic
+48414120,CC(=O)NCC1=NC(=NO1)C2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48414121,CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48414122,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC=N2,carcinogenic
+48414123,CC(=O)NC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48414124,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC=O,carcinogenic
+48414126,CCC=C(CC)[N+](=O)[O-],carcinogenic
+48414127,C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O,non-carcinogenic
+48414129,C1=CC(=C(C=C1[N+](=O)[O-])N)N,non-carcinogenic
+48414130,CC1=C(C=C(C=C1)[N+](=O)[O-])N,carcinogenic
+48414131,C1CC2=CC=C(C3=CC=CC1=C23)[N+](=O)[O-],carcinogenic
+48414132,C1=CC(=CC=C1N)[N+](=O)[O-],non-carcinogenic
+48414133,COC1=CC=CC=C1[N+](=O)[O-],carcinogenic
+48414134,C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O,non-carcinogenic
+48414135,C1=CC=C(C=C1)[N+](=O)[O-],carcinogenic
+48414136,C1=CC2=C(C=C1[N+](=O)[O-])NC=N2,carcinogenic
+48414140,CC[N+](=O)[O-],non-carcinogenic
+48414141,C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl,carcinogenic
+48414142,C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-],carcinogenic
+48414143,C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48414144,C1CN(C(=O)N1)N=CC2=CC=C(O2)[N+](=O)[O-],carcinogenic
+48414148,C[N+](=O)[O-],carcinogenic
+48414149,C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-],non-carcinogenic
+48414151,CCC[N+](=O)[O-],non-carcinogenic
+48414152,CC(C)[N+](=O)[O-],non-carcinogenic
+48414153,C(C[N+](=O)[O-])C(=O)O,non-carcinogenic
+48414154,C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-],carcinogenic
+48414155,C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N=C1,non-carcinogenic
+48414156,C1=CC2=C(C(=C1)[N+](=O)[O-])N=CC=C2,carcinogenic
+48414158,C(CC(F)(F)F)CN(CCCC(F)(F)F)N=O,carcinogenic
+48414159,CC1CN(C(=O)NC1=O)N=O,non-carcinogenic
+48414160,C1CN(C(=O)NC1=O)N=O,carcinogenic
+48414161,CC(CN(CC(CO)O)N=O)O,carcinogenic
+48414162,CC(=O)CN(CC(CO)O)N=O,carcinogenic
+48414165,C(CCl)NC(=O)N(CCO)N=O,carcinogenic
+48414167,CC(CN(C(=O)NCCCl)N=O)O,carcinogenic
+48414168,CC(CN(CCO)N=O)O,carcinogenic
+48414171,CCCCCCCCCCCCN(C)N=O,carcinogenic
+48414174,CN(CCC1=CC=CC=C1)N=O,carcinogenic
+48414175,CCCCCCCCCCCCCCN(C)N=O,carcinogenic
+48414176,CCCCCCCCCCN(C)N=O,carcinogenic
+48414177,CN(C(=O)N)N=O,carcinogenic
+48414178,C1COC(=O)N1N=O,carcinogenic
+48414179,CC(=O)CN(CCO)N=O,carcinogenic
+48414181,C1CN(CC=C1)N=O,carcinogenic
+48414182,CCN(CC(F)(F)F)N=O,carcinogenic
+48414184,CC1CN(CC(N1C)C)N=O,carcinogenic
+48414185,C=CCN(CC(CO)O)N=O,carcinogenic
+48414186,CC(CN(CC=C)N=O)O,carcinogenic
+48414187,CC(=O)CN(CC=C)N=O,carcinogenic
+48414188,C=CCN(CCO)N=O,carcinogenic
+48414189,CCCCCN(C(=O)OCC)N=O,carcinogenic
+48414190,C1CCN(C(C1)C2=CN=CC=C2)N=O,carcinogenic
+48414192,CC(CN(CC(C)O)N=O)O,carcinogenic
+48414193,CC(=O)CN(CC(=O)C)N=O,carcinogenic
+48414194,C(C(F)(F)F)N(CC(F)(F)F)N=O,non-carcinogenic
+48414195,CN(C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3)N=O,non-carcinogenic
+48414196,CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O,non-carcinogenic
+48414197,CCCCN(CCCC)N=O,carcinogenic
+48414198,C(CO)N(CCO)N=O,carcinogenic
+48414199,CCN(CC)N=O,carcinogenic
+48414200,CN(C)N=O,carcinogenic
+48414201,C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O,carcinogenic
+48414202,C1=CC=C(C=C1)NC2=CC=C(C=C2)N=O,carcinogenic
+48414203,CCCN(CCC)N=O,carcinogenic
+48414205,C1CCCCCCN(CCCCC1)N=O,carcinogenic
+48414206,CC(C(C1=CC=CC=C1)O)N(C)N=O,carcinogenic
+48414207,CCN(C)N=O,carcinogenic
+48414208,CCN(C(=O)OCC)N=O,carcinogenic
+48414210,C1CCCN(CCC1)N=O,carcinogenic
+48414211,C1CCCN(CC1)N=O,carcinogenic
+48414212,C1C(=O)NC(=O)N1N=O,carcinogenic
+48414213,C1C(CN(C1C(=O)O)N=O)O,non-carcinogenic
+48414214,C(C(=O)O)N(CC(=O)O)N=O,non-carcinogenic
+48414216,CN(CC(CO)O)N=O,carcinogenic
+48414217,CN(CCO)N=O,carcinogenic
+48414218,CN(CCCO)N=O,carcinogenic
+48414219,CC(CN(C)N=O)O,carcinogenic
+48414220,CC(=O)CN(C)N=O,carcinogenic
+48414221,CC1=CC=C(C=C1)S(=O)(=O)OCCN(C)N=O,carcinogenic
+48414225,CN(C1=CC=CC=C1)N=O,carcinogenic
+48414226,COC(=O)C(C1CCCCN1N=O)C2=CC=CC=C2,non-carcinogenic
+48414227,CCCCCCCCCCCN(C)N=O,carcinogenic
+48414228,C1COCCN1N=O,carcinogenic
+48414229,C1CC(N(C1)N=O)C2=CN=CC=C2,carcinogenic
+48414230,C1CC(N(C1)N=O)C2=C[N+](=CC=C2)[O-],carcinogenic
+48414231,C1CCN(C(C1)C(=O)O)N=O,non-carcinogenic
+48414232,C1CN(CCN1)N=O,carcinogenic
+48414233,C1CCN(CC1)N=O,carcinogenic
+48414234,C1CC(N(C1)N=O)C(=O)O,non-carcinogenic
+48414235,C1CCN(C1)N=O,carcinogenic
+48414236,CC1N(C(SC(S1)C)C)N=O,carcinogenic
+48414237,C1CSCCN1N=O,carcinogenic
+48414238,CC1=CC=CC=C1N=O,carcinogenic
+48414239,CC1=CC=CC=C1[N+](=O)[O-],carcinogenic
+48414241,[N-]=[N+]=O,non-carcinogenic
+48414243,C1=C(C(=C(C(=C1Br)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br,carcinogenic
+48414244,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4,non-carcinogenic
+48414246,CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C,carcinogenic
+48414247,C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2,non-carcinogenic
+48414248,CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl,carcinogenic
+48414249,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl,non-carcinogenic
+48414252,CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+],non-carcinogenic
+48414254,CC1=C(SSC1=S)C2=NC=CN=C2,non-carcinogenic
+48414255,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,carcinogenic
+48414257,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
+48414259,CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C,non-carcinogenic
+48414260,CNCC1=CC=C(O1)CSCCNC(=NCC(C2=CC=C(C=C2)O)O)NS(=O)(=O)C,carcinogenic
+48414262,CNC(=O)ON=C(C(=O)N(C)C)SC,non-carcinogenic
+48414263,C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,carcinogenic
+48414264,CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2=O,carcinogenic
+48414266,CC(=O)CN(C(=O)NCCCl)N=O,carcinogenic
+48414267,CC(=O)CN(C(=O)N)N=O,carcinogenic
+48414269,CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl,non-carcinogenic
+48414270,C1=CC(=CC=C1N)OC2=CC=C(C=C2)N,carcinogenic
+48414271,C1COCCN1C(=S)SN2CCOCC2,carcinogenic
+48414272,C1COCCN1SC2=NC3=CC=CC=C3S2,non-carcinogenic
+48414273,CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C,carcinogenic
+48414274,CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl,non-carcinogenic
+48414276,CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN(C)CC2=CC=CC=C2)C3=C(C=CC(=C3)[N+](=O)[O-])F)C(=O)OC.Cl,non-carcinogenic
+48414277,CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogenic
+48414279,CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+],non-carcinogenic
+48414280,COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,carcinogenic
+48414281,C(C(Cl)(Cl)Cl)(Cl)Cl,carcinogenic
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogenic
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogenic
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogenic
+48414286,C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-],non-carcinogenic
+48414287,CCCCC=NN(C)C=O,carcinogenic
+48414289,CCCCCNN.Cl,carcinogenic
+48414291,C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(=CC(=O)O)C(=O)O,non-carcinogenic
+48414292,CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C,carcinogenic
+48414293,CCOC1=CC=C(C=C1)NC(=O)C,carcinogenic
+48414294,CC1=CC(=O)N(N1C)C2=CC=CC=C2,carcinogenic
+48414295,C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl,carcinogenic
+48414296,CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C,carcinogenic
+48414298,C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl,non-carcinogenic
+48414299,CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,carcinogenic
+48414300,CCC1(C(=O)NC(=NC1=O)[O-])C2=CC=CC=C2.[Na+],carcinogenic
+48414301,C1=CC=C(C=C1)O,non-carcinogenic
+48414302,C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,carcinogenic
+48414303,C1=CC=C2C(=C1)NC3=CC=CC=C3S2,non-carcinogenic
+48414304,CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl,carcinogenic
+48414306,C1=CC=C(C=C1)N=C=S,non-carcinogenic
+48414307,CC1=NN(C(=O)C1)C2=CC=CC=C2,non-carcinogenic
+48414308,C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2,non-carcinogenic
+48414309,C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl,non-carcinogenic
+48414310,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,carcinogenic
+48414311,C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2,non-carcinogenic
+48414312,C1=CC=C(C=C1)NC(=S)N,non-carcinogenic
+48414313,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O,carcinogenic
+48414314,CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,carcinogenic
+48414315,C1=CC(=CC(=C1)N)N,non-carcinogenic
+48414316,C1=CC(=CC=C1N)N,non-carcinogenic
+48414317,C1=CC(=CC(=C1)N)N.Cl.Cl,non-carcinogenic
+48414318,C1=CC=C(C(=C1)N)N.Cl.Cl,carcinogenic
+48414319,C1=CC(=CC=C1N)N.Cl.Cl,non-carcinogenic
+48414320,CNCC(C1=CC(=CC=C1)O)O.Cl,non-carcinogenic
+48414322,C1=CC=C(C=C1)CCNN.OS(=O)(=O)O,carcinogenic
+48414323,C1C(O1)COC2=CC=CC=C2,carcinogenic
+48414326,C1=CC=C(C=C1)NN.Cl,carcinogenic
+48414327,CC(CC1=CC=CC=C1)NN.Cl,non-carcinogenic
+48414328,CC(=O)O[Hg]C1=CC=CC=C1,non-carcinogenic
+48414330,C1=CC=C(C=C1)C2=CC=C(C=C2)O,non-carcinogenic
+48414331,C1=CC=C(C=C1)C2=CC=CC=C2[O-].[Na+],carcinogenic
+48414333,CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N.Cl,carcinogenic
+48414335,CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl,non-carcinogenic
+48414336,P,non-carcinogenic
+48414337,C1=CC=C(C(=C1)C(=O)N)C(=O)N,non-carcinogenic
+48414338,C1=CC=C2C(=C1)C(=O)OC2=O,non-carcinogenic
+48414339,C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N,non-carcinogenic
+48414340,CC(CN(C)C1=NN=C(C=C1)NN)O.Cl.Cl,non-carcinogenic
+48414341,CCC1C(COC1=O)CC2=CN=CN2C,non-carcinogenic
+48414342,CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O,non-carcinogenic
+48414343,C1CNCCN1,non-carcinogenic
+48414344,C1CCNCC1,non-carcinogenic
+48414345,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,carcinogenic
+48414345,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,carcinogenic
+48414348,CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl,non-carcinogenic
+48414350,CC1(COC1=O)C,carcinogenic
+48414352,C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br,carcinogenic
+48414355,CCCCCCCCCC1=CC=C(C=C1)OCCOCCO,non-carcinogenic
+48414356,CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO,non-carcinogenic
+48414357,C=CC1=CC=CC=[N+]1[O-],non-carcinogenic
+48414358,C(=O)(O)[O-].[K+],carcinogenic
+48414359,[Cl-].[K+],non-carcinogenic
+48414360,[K+].[I-],carcinogenic
+48414361,CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O,non-carcinogenic
+48414362,C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.O,non-carcinogenic
+48414363,C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4,non-carcinogenic
+48414364,C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2,non-carcinogenic
+48414367,CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C,non-carcinogenic
+48414368,CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+],non-carcinogenic
+48414369,CC1=CC=CC=C1OCC(CNCCN2C=C(C(=O)NC2=O)C)O.Cl,non-carcinogenic
+48414370,CCC1(C(=O)NCNC1=O)C2=CC=CC=C2,carcinogenic
+48414373,CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl,carcinogenic
+48414375,CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl,non-carcinogenic
+48414376,CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O,non-carcinogenic
+48414377,CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O.Cl,non-carcinogenic
+48414378,C1COS(=O)(=O)C1,carcinogenic
+48414379,CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C,non-carcinogenic
+48414380,C1COC1=O,carcinogenic
+48414381,CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl,non-carcinogenic
+48414382,CCCCN(CC)C(=O)SCCC,non-carcinogenic
+48414383,CCCN(C=O)N,carcinogenic
+48414384,CCCOC(=O)C1=CC(=C(C(=C1)O)O)O,non-carcinogenic
+48414385,CCCOC(=O)C1C(CC2=CC3=C(C=C2C1C(=O)OCCC)OCO3)C,non-carcinogenic
+48414387,CCCN(C(=O)N)N=O,carcinogenic
+48414388,CC=C,non-carcinogenic
+48414389,CC(CO)O,non-carcinogenic
+48414390,CC(COC(C)(C)C)O,carcinogenic
+48414391,CC1CO1,carcinogenic
+48414392,CCCNN.Cl,carcinogenic
+48414393,CCCC1=CC(=O)NC(=S)N1,carcinogenic
+48414394,CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=CC=C3,non-carcinogenic
+48414399,C1=CN=C(C=N1)C(=O)N,non-carcinogenic
+48414400,C1=CC=NC=C1,carcinogenic
+48414401,CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O,carcinogenic
+48414402,CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl,non-carcinogenic
+48414403,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,carcinogenic
+48414404,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O,non-carcinogenic
+48414406,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl,non-carcinogenic
+48414408,CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl,non-carcinogenic
+48414409,CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)C.[Na+].[Na+],carcinogenic
+48414410,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
+48414411,CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)[N+](=O)[O-],carcinogenic
+48414412,COC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O,non-carcinogenic
+48414413,CC1=CC(=C(C=C1)N=NC2=C3C=C(C=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic
+48414414,CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Ba+2],carcinogenic
+48414415,C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.[Na+],non-carcinogenic
+48414416,CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic
+48414418,C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414420,CCN(CC)C1=CC2=C(C=C1C)C(=C3C=C(C(=[N+](CC)CC)C=C3O2)C)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+],non-carcinogenic
+48414421,C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO,non-carcinogenic
+48414422,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,carcinogenic
+48414423,C1=CC(=CC(=C1)O)O,non-carcinogenic
+48414424,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,non-carcinogenic
+48414425,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C,carcinogenic
+48414426,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C,non-carcinogenic
+48414428,CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.Cl,non-carcinogenic
+48414429,CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O,carcinogenic
+48414431,CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3,carcinogenic
+48414432,CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl,non-carcinogenic
+48414433,C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl,carcinogenic
+48414434,CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC,non-carcinogenic
+48414435,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.OS(=O)(=O)O,non-carcinogenic
+48414436,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O,non-carcinogenic
+48414437,C1=CC=C2C(=C1)C(=O)NS2(=O)=O,non-carcinogenic
+48414440,C=CCC1=CC2=C(C=C1)OCO2,carcinogenic
+48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O,carcinogenic
+48414444,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br,non-carcinogenic
+48414448,CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C,non-carcinogenic
+48414450,S=[Se],carcinogenic
+48414452,CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl,non-carcinogenic
+48414453,C1OC2=C(O1)C=C(C=C2)O,carcinogenic
+48414454,CCNC1=NC(=NC(=N1)Cl)NCC,non-carcinogenic
+48414455,C(=O)(O)[O-].[Na+],non-carcinogenic
+48414456,C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)[O-])[O-])Cl)Cl.[Na+].[Na+],non-carcinogenic
+48414457,[Na+].[Cl-],non-carcinogenic
+48414458,[O-]Cl=O.[Na+],non-carcinogenic
+48414459,CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=C(C5=C([O-])[O-])C)C=C1[N-]2)CC(=O)[O-])C(C4C)CCC(=O)[O-])C(=C3C=C)C)C.[Na+].[Na+].[Na+].[Cu+2],non-carcinogenic
+48414460,CCN(CC)C(=S)[S-].O.O.O.[Na+],non-carcinogenic
+48414461,[O-]Cl.[Na+],non-carcinogenic
+48414462,[O-]P(=O)=O.[Na+],non-carcinogenic
+48414463,CC=CC=CC(=O)O,non-carcinogenic
+48414464,CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl,non-carcinogenic
+48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O,carcinogenic
+48414467,CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O,non-carcinogenic
+48414469,CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,carcinogenic
+48414470,CC1(C(=C)C2(C(C1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl)C,carcinogenic
+48414471,C=CC1=CC=CC=C1,carcinogenic
+48414472,C1=CC=C(C=C1)C=C[N+](=O)[O-],non-carcinogenic
+48414473,C1C(O1)C2=CC=CC=C2,carcinogenic
+48414474,C1CC(=O)OC1=O,non-carcinogenic
+48414475,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O,non-carcinogenic
+48414476,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O,non-carcinogenic
+48414477,CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C,non-carcinogenic
+48414478,CCN(CC)C(=S)SCC(=C)Cl,carcinogenic
+48414479,CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C,carcinogenic
+48414481,CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N,non-carcinogenic
+48414482,[O-]S(=O)S(=O)(=O)[O-].[K+].[K+],non-carcinogenic
+48414483,C1C=CCS1(=O)=O,non-carcinogenic
+48414486,CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O,non-carcinogenic
+48414487,CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O,carcinogenic
+48414488,CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C,carcinogenic
+48414489,COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC,non-carcinogenic
+48414490,CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O,non-carcinogenic
+48414491,CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,carcinogenic
+48414494,C(CS(=O)(=O)O)N,non-carcinogenic
+48414495,C1CC(OC1)N2C=C(C(=O)NC2=O)F,non-carcinogenic
+48414496,C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
+48414497,C(C=CCl)Cl,carcinogenic
+48414497,C(C=CCl)Cl,carcinogenic
+48414499,CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3,non-carcinogenic
+48414501,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N.Cl.Cl.Cl.Cl,carcinogenic
+48414502,COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl,non-carcinogenic
+48414503,C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl,non-carcinogenic
+48414504,C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl,carcinogenic
+48414505,C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl,non-carcinogenic
+48414506,C(C(Cl)(Cl)Cl)Cl,carcinogenic
+48414507,C(C(Cl)Cl)(Cl)Cl,carcinogenic
+48414508,C(=C(Cl)Cl)(Cl)Cl,carcinogenic
+48414510,CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl,non-carcinogenic
+48414511,CCN(CC)C(=S)SSC(=S)N(CC)CC,non-carcinogenic
+48414514,C(=C(F)F)(F)F,carcinogenic
+48414516,CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O,non-carcinogenic
+48414517,C1CCOC1,carcinogenic
+48414519,C(O)[P+](CO)(CO)CO.[Cl-],non-carcinogenic
+48414520,C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-],non-carcinogenic
+48414521,CN(C)C(=S)SSC(=S)N(C)C,non-carcinogenic
+48414522,CN(C)C(=S)SC(=S)N(C)C,non-carcinogenic
+48414523,C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],carcinogenic
+48414524,CN(C)CCN(CC1=CSC=C1)C2=CC=CC=N2,non-carcinogenic
+48414525,CN1C2=C(C(=O)N(C1=O)C)NC=N2,non-carcinogenic
+48414526,C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3,non-carcinogenic
+48414527,CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O,non-carcinogenic
+48414528,C1CN1P(=S)(N2CC2)N3CC3,carcinogenic
+48414529,CC(=S)N,carcinogenic
+48414530,CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O,non-carcinogenic
+48414531,C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl,non-carcinogenic
+48414532,C(#N)[S-].[Na+],non-carcinogenic
+48414533,C1=CC(=CC=C1N)SC2=CC=C(C=C2)N,carcinogenic
+48414535,C(=S)(N)NN,non-carcinogenic
+48414536,C1=CNC(=S)NC1=O,carcinogenic
+48414538,CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O,non-carcinogenic
+48414539,CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl,non-carcinogenic
+48414540,[Cl-].[Cl-].[Sn+2],non-carcinogenic
+48414541,O=[Ti]=O,non-carcinogenic
+48414542,C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O.O=[Ti].[K+].[K+],non-carcinogenic
+48414543,C1C=CC=[C-]1.C1C=CC=[C-]1.[Cl-].[Cl-].[Ti+4],non-carcinogenic
+48414545,CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C,non-carcinogenic
+48414547,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2,non-carcinogenic
+48414548,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,non-carcinogenic
+48414549,CC1=CC=CC=C1,carcinogenic
+48414550,CC1=C(C=C(C=C1)N=C=O)N=C=O,carcinogenic
+48414553,CC1=CC=CC=C1N.Cl,carcinogenic
+48414554,CC1=CC=C(C=C1)N.Cl,carcinogenic
+48414556,CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,non-carcinogenic
+48414557,C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl,carcinogenic
+48414562,C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N,carcinogenic
+48414563,C(Br)(Br)Br,carcinogenic
+48414564,CCCCOP(=O)(OCCCC)OCCCC,carcinogenic
+48414566,C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl)[N+](=O)[O-],non-carcinogenic
+48414567,C(C(F)(Cl)Cl)(F)(F)Cl,non-carcinogenic
+48414568,C(=O)(C(Cl)(Cl)Cl)O,carcinogenic
+48414569,C1=C(C=C(C(=C1Cl)N)Cl)Cl,carcinogenic
+48414570,C(C(Cl)Cl)Cl,carcinogenic
+48414571,CC(Cl)(Cl)Cl,non-carcinogenic
+48414572,C(=C(Cl)Cl)Cl,carcinogenic
+48414572,C(=C(Cl)Cl)Cl,carcinogenic
+48414574,C(F)(Cl)(Cl)Cl,non-carcinogenic
+48414575,C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl,carcinogenic
+48414576,C1=C(C=C(C(=C1Cl)O)Cl)Cl,carcinogenic
+48414577,CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl,non-carcinogenic
+48414578,C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O,non-carcinogenic
+48414580,C(C(CCl)Cl)Cl,carcinogenic
+48414581,CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C,non-carcinogenic
+48414582,C(CO)N(CCO)CCO,carcinogenic
+48414584,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC(=O)C(F)(F)F,carcinogenic
+48414585,CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],carcinogenic
+48414587,CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C,non-carcinogenic
+48414588,CC1=CC(=C(C=C1C)N)C,carcinogenic
+48414589,CC1=CC(=C(C=C1C)N)C.Cl,carcinogenic
+48414590,CC1=CC(=C(C(=C1)C)N)C.Cl,carcinogenic
+48414595,CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-],carcinogenic
+48414596,C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],non-carcinogenic
+48414597,C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-],carcinogenic
+48414598,CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,non-carcinogenic
+48414599,C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O,non-carcinogenic
+48414600,CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl,non-carcinogenic
+48414601,C(CCl)OP(=O)(OCCCl)OCCCl,carcinogenic
+48414603,C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br,carcinogenic
+48414604,C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl,carcinogenic
+48414608,CC1=C2C(=C(N=C1N)C)C3=CC=CC=C3N2.CC(=O)O,carcinogenic
+48414609,CC1=C2C3=CC=CC=C3NC2=CC(=N1)N.CC(=O)O,carcinogenic
+48414611,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogenic
+48414612,[O-][W](=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414614,COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O,non-carcinogenic
+48414615,CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.CC(C(=O)O)O,non-carcinogenic
+48414616,C1=CNC(=O)NC1=O,carcinogenic
+48414617,CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC,non-carcinogenic
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+48414627,C=CF,carcinogenic
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+48414633,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+],carcinogenic
+48414634,C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO,non-carcinogenic
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+48414637,CC1=C(C(=CC=C1)OCC(CNC(C)(C)C)O)C.Cl,non-carcinogenic
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+48414643,CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C,carcinogenic
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+48414648,C1=CC(=CC=C1N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],non-carcinogenic
+48414649,C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414650,CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O,non-carcinogenic
+48414651,C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO,non-carcinogenic
+48414652,CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)N4C)C.C(=CC(=O)O)C(=O)O,non-carcinogenic
+48414653,CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1,carcinogenic
+48414655,CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2],non-carcinogenic
+48414656,CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2],non-carcinogenic
+48414657,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],carcinogenic
+48414660,[B-](F)(F)(F)F.C1=CC=C(C=C1)[N+]#N,non-carcinogenic
+48414662,CN(C)CCN(C)N=O,carcinogenic
+48414663,CC1CN(CC(O1)C)N=O,carcinogenic
+48414665,CCOC(=O)N(C)N=O,carcinogenic
+48414666,C1COCN1N=O,carcinogenic
+48414667,C1=CC=C(C=C1)CCN(C(=O)N)N=O,carcinogenic
+48414669,[B-](F)(F)(F)F.[Na+],non-carcinogenic
+48414670,CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)NC(=O)C,non-carcinogenic
+48414671,CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O,non-carcinogenic
+48414672,C[N+](=NCOC1C(C(C(C(O1)CO)O)O)O)[O-],carcinogenic
diff --git a/data/Carcinogenicity-Rodents.json b/data/Carcinogenicity-Rodents.json
new file mode 100644
index 0000000..2312480
--- /dev/null
+++ b/data/Carcinogenicity-Rodents.json
@@ -0,0 +1 @@
+{"species":"Rodents","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1205","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]}
diff --git a/data/Lowest_observed_adverse_effect_level-Rats.csv b/data/Lowest_observed_adverse_effect_level-Rats.csv
new file mode 100644
index 0000000..cf04424
--- /dev/null
+++ b/data/Lowest_observed_adverse_effect_level-Rats.csv
@@ -0,0 +1,999 @@
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diff --git a/data/Lowest_observed_adverse_effect_level-Rats.json b/data/Lowest_observed_adverse_effect_level-Rats.json
new file mode 100644
index 0000000..6ec46e0
--- /dev/null
+++ b/data/Lowest_observed_adverse_effect_level-Rats.json
@@ -0,0 +1 @@
+{"species":"Rat","endpoint":"Lowest observed adverse effect level","source":"https://raw.githubusercontent.com/opentox/loael-paper/revision/data/training_log10.csv","unit":"mmol/kg_bw/day","qmrf":{"name":"QMRF 4.14. Repeated dose toxicity","group":"QMRF 4.Human Health Effects"}}
diff --git a/data/Maximum_Recommended_Daily_Dose-Human.csv b/data/Maximum_Recommended_Daily_Dose-Human.csv
new file mode 100644
index 0000000..6322783
--- /dev/null
+++ b/data/Maximum_Recommended_Daily_Dose-Human.csv
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diff --git a/data/Maximum_Recommended_Daily_Dose-Human.json b/data/Maximum_Recommended_Daily_Dose-Human.json
new file mode 100644
index 0000000..ab2c887
--- /dev/null
+++ b/data/Maximum_Recommended_Daily_Dose-Human.json
@@ -0,0 +1 @@
+{"species":"Human","endpoint":"Maximum Recommended Daily Dose","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1195","unit":"mmol/kg-bw/day","qmrf":{"group":"QMRF 4.14. Repeated dose toxicity","name":"OECD 452 Chronic Toxicity Studies"},"warnings":[]}
diff --git a/data/Mutagenicity-Salmonella_typhimurium.csv b/data/Mutagenicity-Salmonella_typhimurium.csv
new file mode 100644
index 0000000..331de54
--- /dev/null
+++ b/data/Mutagenicity-Salmonella_typhimurium.csv
@@ -0,0 +1,8310 @@
+Canonical SMILES,Mutagenicity
+O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O,non-mutagenic
+NNC(=O)CNC(=O)/C=N#N,mutagenic
+N1C(=O)/C(=N#N)/C=NC1=O,mutagenic
+NC(=O)CNC(=O)/C=N#N,mutagenic
+CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O,mutagenic
+NC(C(=O)O)COC(=O)/C=N#N,mutagenic
+CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O,mutagenic
+O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C,non-mutagenic
+Nc1nc(N)nc(n1)N,non-mutagenic
+Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2,mutagenic
+CC(CC(=O)Nc1snc2c1cccc2)C,non-mutagenic
+[O-][N+](=O)c1cccc(c1C)C,mutagenic
+CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,non-mutagenic
+[O-][N+](=O)CCC,non-mutagenic
+OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-],mutagenic
+OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,mutagenic
+NC(=O)Nc1nc2c([nH]1)cccc2,mutagenic
+C[C@H](CCC(=O)c1cocc1)O,non-mutagenic
+Nc1ccc2c(c1)oc1c2cccc1,mutagenic
+Cc1ccc2c(c1)c1cc(C)ccc1cc2,mutagenic
+Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N,mutagenic
+CCN(/C(=N/O)/C=O)N=O,mutagenic
+NNc1nnc(c2c1cccc2)NN,mutagenic
+C=CC(=O)NCNC(=O)C=C,mutagenic
+OCc1cc2cccc3-c4c(-c(c1)c23)cccc4,non-mutagenic
+Cc1ccccc1c1ccccc1,non-mutagenic
+Cc1cc(O)c2c(c1)C(=O)C13C4(C2=O)C(=O)C2C(C1C1C(C3C(=O)C34C(=O)c4c(O)cc(cc4C(=O)C213)C)C)C,non-mutagenic
+Cc1nc(N)nc(n1)N,non-mutagenic
+CCNc1nc(N)nc(n1)Cl,non-mutagenic
+C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,mutagenic
+CCCCB(CCCC)CCCC,mutagenic
+CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl,mutagenic
+C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C,mutagenic
+CCNN=NCC,mutagenic
+Oc1cccc(c1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cccc4ccc3,mutagenic
+OCc1ccco1,non-mutagenic
+c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1,mutagenic
+Oc1cc2c(c3c1cccc3)ccc1c2cccc1,mutagenic
+Oc1ccc2c(c1N=Nc1ccccc1)cccc2,mutagenic
+N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N,non-mutagenic
+COC(=O)C12CC2(C=O)C(=CC2C1CC(C2)(C)C)C=O,mutagenic
+CCOC(=O)C(Br)C,mutagenic
+COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2,non-mutagenic
+ClCCN(CCCNc1c2CCCCc2nc2c1cccc2)CC,mutagenic
+OCCC1(O)NC(=O)C2(C1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C1=CCOC1=O)/C)/C)/C,mutagenic
+CC[P@](=S)(Sc1ccccc1)OCC,non-mutagenic
+Nc1ccc(c(c1)N)[N+](=O)[O-],mutagenic
+CCSCCSP(=O)(OC)OC,non-mutagenic
+OC(=O)c1ccccc1C,non-mutagenic
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,mutagenic
+Brc1ccccc1,non-mutagenic
+Cc1cc(N)c(cc1Cl)S(=O)(=O)O,non-mutagenic
+Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O,non-mutagenic
+CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C,mutagenic
+Clc1cc(Cl)c2c(c1)c(N)sn2,mutagenic
+ClCC1(C(Cl)Cl)C2CC(C1(CC2(Cl)Cl)C(Cl)Cl)(Cl)Cl,non-mutagenic
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O,non-mutagenic
+COCCl,non-mutagenic
+O=NN1CCOCC1,mutagenic
+Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N,mutagenic
+Nc1ccc(cc1)Nc1ccccc1,non-mutagenic
+CCCCCOC(=O)C(=C)C,non-mutagenic
+OC(=O)c1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N,mutagenic
+c1cc2Cc3c4c2c(c1)ccc4ccc3,mutagenic
+Fc1ccccc1c1ccccc1,non-mutagenic
+Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl,non-mutagenic
+CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C,mutagenic
+CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C,non-mutagenic
+OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C,non-mutagenic
+Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2,mutagenic
+OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,mutagenic
+Oc1ccc(cc1)Cc1ccccc1O,non-mutagenic
+CC(OC)CCO,non-mutagenic
+CC(=O)N(c1ccc(cc1)Oc1ccccc1)O,mutagenic
+OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O,non-mutagenic
+CCCCCCCC(=O)Cl,mutagenic
+BrC(C(C)(C)C)C(=O)Nc1ccccc1,non-mutagenic
+CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3c(n2)C)CC,mutagenic
+[O-][N+](=O)c1cnc(s1)NC(=O)NCC,mutagenic
+COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O,mutagenic
+Clc1cc2Oc3cc([N+](=O)[O-])c(cc3Oc2cc1Cl)Cl,mutagenic
+COC(=O)C(=C)C,non-mutagenic
+Oc1ccc2-c3ccc(c4c3[C@@]([C@H]3c2c1C(=O)[C@@H]1O[C@H]31)(O)C=CC4=O)O,mutagenic
+COC(=O)N,non-mutagenic
+NNc1n[nH]c(c2-c1c1ccccc1n2)n1nc(cc1C)C,non-mutagenic
+Fc1cnc2c(c1)c1ncccc1cc2,mutagenic
+O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S,mutagenic
+BrCc1c2ccccc2c(c2c1cccc2)C,mutagenic
+Nc1cccc2c1nc1CCCCc1c2,mutagenic
+COC(=O)C=C,non-mutagenic
+CC(=O)Nc1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,mutagenic
+OC1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],mutagenic
+OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)cccc1,non-mutagenic
+Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O,non-mutagenic
+CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1,non-mutagenic
+CCCCN(COC(=O)C)N=O,mutagenic
+C1CCC2=C(C1)c1c3ccccc3cc3c1c2cc1c3cccc1,mutagenic
+ClCCN(P(=O)(OCCC(=O)O)N)CCCl,mutagenic
+Clc1cc(Cc2cc(O)c(c(c2)Cl)N)cc(c1N)OS(=O)(=O)O,non-mutagenic
+C1COCCS1,non-mutagenic
+Cc1ccccc1N,mutagenic
+O=C1c2ccccc2-c2c1cccc2,non-mutagenic
+C1CCCC2C(CC1)O2,non-mutagenic
+C1=Cc2c(CC1)c1cc3c(nc1cc2)ccc1c3cccc1,mutagenic
+N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N=N#N,non-mutagenic
+CN(CCN(c1ccccn1)Cc1ccccc1)C,non-mutagenic
+C/C=C(/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C)\Cl,mutagenic
+OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,non-mutagenic
+CCNc1ccccc1,non-mutagenic
+Nc1ccccc1SCCSc1ccccc1N,mutagenic
+ONC(=O)c1ccccc1O,mutagenic
+[O-][N+](=O)c1cccc(c1N)O,non-mutagenic
+Nc1ccc(cc1)/C=C/c1ccc(cc1)C(C)(C)C,non-mutagenic
+OC(=O)[C@H]([C@H](C(=O)O)CC(=O)O)CC(=O)O,mutagenic
+c1cc2cccc3c2c(c1)CC3,non-mutagenic
+OCCN(c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-])CCO,mutagenic
+CCCCOc1ccc(cc1)N=O,mutagenic
+Nc1cc(Cl)c(cc1S(=O)(=O)O)C,mutagenic
+COC(=O)C1=CCCN(C1)C,mutagenic
+CNC(=O)ON,mutagenic
+OC(=O)C=C,non-mutagenic
+OC(=O)CC(=O)O,non-mutagenic
+CCCCC=O,non-mutagenic
+O=Nc1ccccc1c1ccccc1,mutagenic
+Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C,non-mutagenic
+SCC(C(=O)O)NC(=O)C(SC)(C)C,non-mutagenic
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,non-mutagenic
+N#N=NCC(C(C(C(C=O)O)O)O)O,mutagenic
+CCCCCNc1snc2c1cccc2,non-mutagenic
+CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)C,non-mutagenic
+[O-][N+](=O)c1cccc(c1)S(=O)(=O)O,non-mutagenic
+COc1ccc(c(c1)C(C)(C)C)O,non-mutagenic
+ClCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-],mutagenic
+CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,non-mutagenic
+OCc1cc2ccc3c4c2c(c1)ccc4ccc3,mutagenic
+CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C,mutagenic
+C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2,non-mutagenic
+N#Cc1ccccc1C#N,non-mutagenic
+CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-],non-mutagenic
+CC(OC(=O)C1=C(C)N=C(C(=C(OC2CN(C2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])N)C,non-mutagenic
+C1CN=C(N1)c1ccc(cc1)c1[nH]c2c(c1)ccc(c2)C1=NCCN1,non-mutagenic
+CC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,mutagenic
+CCCCCCOC(=O)C=C,non-mutagenic
+CN(N=Nc1ccc(cc1)C(=O)O)C,non-mutagenic
+ClC(c1ccccc1)(Cl)Cl,mutagenic
+CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC,non-mutagenic
+O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1,non-mutagenic
+CCC([N+](=O)[O-])CC,non-mutagenic
+CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC,mutagenic
+N#Cc1ccc(cc1)C,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1[N+](=O)[O-],non-mutagenic
+COc1nsc2c1ccc(c2)OCC1CO1,mutagenic
+Oc1c(Br)cc2c(c1Br)oc1c(c2=O)c(C(=O)O)c(c(c1Cl)Cl)Cl,non-mutagenic
+[O-][N+](=O)NC(=N)N(N=O)CCCC,mutagenic
+CCCON=O,mutagenic
+CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C,non-mutagenic
+OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3,mutagenic
+O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl,non-mutagenic
+c1ccc2c(c1)ccc1c2c2CCCc2cc1,mutagenic
+NCCC#N,non-mutagenic
+Clc1cccc2c1c1ccccc1o2,non-mutagenic
+C[C@@H]1C=Cc2c1ccc1c2ccc2c1cccc2,mutagenic
+CCCCC,non-mutagenic
+Cc1cccc(c1)O,non-mutagenic
+CCCC(=O)OCc1ccccc1[N+](=O)[O-],non-mutagenic
+BrCc1ccccc1,mutagenic
+N#N=NCCC(C(=O)O)N,mutagenic
+ClCCN(c1c(OC)ccc2c1cc(o2)[N+](=O)[O-])CCCl,mutagenic
+CC(CCOC(=O)/C=C\c1ccccc1)C,non-mutagenic
+Clc1ccccc1C(F)(F)F,non-mutagenic
+NNS(=O)(=O)c1ccc(cc1)C,mutagenic
+FC(C(F)(F)F)F,non-mutagenic
+Cc1ccccc1S(=O)(=O)N,non-mutagenic
+Sc1ncc(c(n1)O)C,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,mutagenic
+c1cc2ccc3c4c2c(c1)ccc4cnc3,mutagenic
+ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl,mutagenic
+c1ccc2c(c1)cc1c(c2)c2ncccc2cc1,mutagenic
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,mutagenic
+Cc1ccc(c(c1)C)N,mutagenic
+CN(N=O)C[C@@H](CO)O,mutagenic
+OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C,non-mutagenic
+ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl,mutagenic
+C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC,mutagenic
+OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C2(C1)OC2)O)C,non-mutagenic
+O[C@H]1C=Cc2c([C@@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,mutagenic
+Cc1ccc2c(c1)C(C)C1C(=Nc3c1cccc3)N2C,mutagenic
+OC(=O)/C=C/c1ccc(cc1)Cl,non-mutagenic
+CCc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+NC(=O)CCCCC(=O)N,non-mutagenic
+[O-][N+](=O)c1cccc2c1ccc1c2c(ccc1)[N+](=O)[O-],mutagenic
+CCCCOC(=O)c1ccccc1C(=O)OCCCC,non-mutagenic
+OC(=O)C1NCc2c(C1)c1ccccc1[nH]2,non-mutagenic
+NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1,non-mutagenic
+NC(C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,mutagenic
+O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+COc1cccc(c1)N,mutagenic
+CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+O=P1(OCc2c(O1)cccc2)Oc1ccccc1,mutagenic
+Cc1cc(ccc1N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+O=Nc1ccc(cc1)N(C)C,mutagenic
+CN(N=Nc1ccc(cc1)Br)C,mutagenic
+CC(=C)C(=O)OC(C)(C)C,non-mutagenic
+CCc1ccccc1,non-mutagenic
+OCC1OC(C(C1O)O)n1c(O)nc2c1nc(N)nc2O,non-mutagenic
+Nc1ccc2-c3c(-c4c2c1ccc4)cccc3,mutagenic
+CNCc1ccc(o1)CSCCN=C(NS(=O)(=O)C)NC[C@@H](c1ccc(cc1)O)O,non-mutagenic
+N#Cc1cc(ccc1N)[N+](=O)[O-],mutagenic
+Nc1c(C)cccc1N,mutagenic
+CCOC(=O)C[C@@H](C(=O)OCC)SP(=S)(OC)OC,non-mutagenic
+Nc1cccc2c1nccc2,mutagenic
+Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C,non-mutagenic
+N#CCCNCCC#N,non-mutagenic
+O=CC(C)C,non-mutagenic
+Nc1sc2c(n1)cc(c(c2)Cl)Cl,non-mutagenic
+COc1ccc(cc1)C=C,non-mutagenic
+CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1C2C(Cl)CC2=CC(=O)C=CC12C)C(=O)COC(=O)CC,non-mutagenic
+Clc1ccnc2c1cccc2,mutagenic
+COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cncc2,mutagenic
+ClCC1=C(Br)C(=O)OC1,mutagenic
+CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2,non-mutagenic
+COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC,mutagenic
+CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O,non-mutagenic
+O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)O,mutagenic
+O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ncc(s1)[N+](=O)[O-],non-mutagenic
+NC(=N)S(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1C)cccc2,mutagenic
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Br,mutagenic
+CP1(C)NP(C)(C)NP(N1)(C)C,non-mutagenic
+C=CCOC(=O)COCCC(C)C,non-mutagenic
+Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]([C@H]([C@H]1Cl)Cl)Cl,non-mutagenic
+OC1C(O)C2OC2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,mutagenic
+Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C,non-mutagenic
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,non-mutagenic
+CNC(=O)CSP(=S)(OC)OC,mutagenic
+OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-],mutagenic
+COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C,mutagenic
+CCOc1ccccc1C(=O)N,non-mutagenic
+OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O,non-mutagenic
+Clc1ccc(cc1)S(=O)C,non-mutagenic
+CCCCCCCC/C=C\CCCCCCCCN,mutagenic
+NCCCNCCCN,non-mutagenic
+NCCNCCO,mutagenic
+COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C,mutagenic
+CCOS(=O)(=O)OCC,mutagenic
+COc1cc2Cc3cc(C)cc(c3C(=O)c2c(c1)O)O,mutagenic
+C#C[C@@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,non-mutagenic
+Cc1ccc(cc1)OC[C@@H]1OC1,mutagenic
+[O-][N+](=O)c1cc2ccccc2c2c1cc(cc2)[N+](=O)[O-],mutagenic
+O=C1C=C(C)C(=O)c2c1cccc2,mutagenic
+CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC,non-mutagenic
+Clc1ccc(c(c1)[N+](=O)[O-])C,non-mutagenic
+O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1,mutagenic
+CCCC(=O)OC1CCCCC1,non-mutagenic
+CC1Cc2c(C1=O)c1C(=C)CCC3C(c1c(c2O)C)C3(C)C,non-mutagenic
+COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,mutagenic
+CCCCCCCCC=O,non-mutagenic
+OC(=O)C(CCS(=O)(=N)C)N,non-mutagenic
+CSCNc1ccccc1OC,mutagenic
+O=Cc1cccc(c1)Cl,non-mutagenic
+CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C,non-mutagenic
+CCCCCCCCn1sccc1=O,non-mutagenic
+CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,non-mutagenic
+OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,non-mutagenic
+c1ccc2c(c1)cnnc2,non-mutagenic
+OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+O=CC(=O)c1ccccc1,mutagenic
+[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O,non-mutagenic
+O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+N#C/C(=C\c1ccccc1Br)/C(=O)OC,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C,mutagenic
+C1NCCS1,mutagenic
+OCCc1cn(c2c1cccc2)N=O,mutagenic
+O=NN(Cc1cccc(c1)C)C,mutagenic
+OCC(CO)(C)C,non-mutagenic
+O=c1n(Cl)c(=O)[nH]c(=O)n1Cl,non-mutagenic
+N#C/C(=C\c1ccco1)/C(=O)OC,non-mutagenic
+COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C,non-mutagenic
+OC(=O)c1ccc(cc1)N,non-mutagenic
+COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,mutagenic
+OC(=O)/C=C/c1ccccc1,non-mutagenic
+N#Cc1cccc(c1)[N+](=O)[O-],mutagenic
+COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C,non-mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,non-mutagenic
+CCN(c1ccc(cc1)[N+](=O)[O-])CC,mutagenic
+CCCCON(C(=O)c1ccc(cc1)C(C)(C)C)OC(=O)C,mutagenic
+C/C(=C\C)/CCl,mutagenic
+COc1cc(ccc1O)CC1CO1,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2cc2ccccc2c1C,mutagenic
+COCCO,non-mutagenic
+Fc1cc2ccccc2c2c1cccn2,mutagenic
+Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1,mutagenic
+N#Cc1ccc(cc1)C1(C)OC1,mutagenic
+OCCNc1ccc(c(c1)O)C,non-mutagenic
+O1Cc2c(C1)cccc2,mutagenic
+N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)F,mutagenic
+COc1ccn(c(=O)n1)CC(CN=N#N)O,mutagenic
+S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(C(C)C)C,non-mutagenic
+c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2,mutagenic
+OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,mutagenic
+CNc1ccccc1,non-mutagenic
+O=C(C(=O)O)C(=O)O,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3,mutagenic
+CC(=O)Oc1ccc2c(c1)OC1(C2(C)OO1)C,mutagenic
+CCOc1ccc(cc1[N+](=O)[O-])NC(=O)C,mutagenic
+C/C=C/1\C[C@H]2C[C@@H]1C=C2,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)C=CCC2,mutagenic
+Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],mutagenic
+ON=C1CCCCC1,mutagenic
+COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cccc2,mutagenic
+NC(=N)NNc1ccc(cc1)N=NC(=S)N,mutagenic
+CCc1c2ccc3c(c2cc2c1cccc2)cccc3,mutagenic
+Cc1cnc2c(n1)ccc1c2nc(n1C)N,mutagenic
+BrC(=C)C=O,mutagenic
+[O-][N+](=O)c1ccnc2c1cccc2,mutagenic
+Nc1nc2c(n1C)cc1c(n2)nccc1,non-mutagenic
+OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O,non-mutagenic
+Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1cc2,mutagenic
+CCCCCCCCCCO,non-mutagenic
+[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Cc1cccc(c1)C(=O)Cl,mutagenic
+ClCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,mutagenic
+Nc1cccc2c1snc2,mutagenic
+COc1c2ccccc2[n+](c2c1cco2)[O-],non-mutagenic
+COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,mutagenic
+CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C,non-mutagenic
+OCC1OC(OC2C(O)CC3(C(C2(C)C(=O)O)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)O,non-mutagenic
+O=C(Nc1ccc(cc1)Cl)CCC(=O)O,non-mutagenic
+OC(c1ccc(cc1)CCc1ccccc1)Cn1cncc1,non-mutagenic
+CCCCOP(=O)(OCCCC)OCCCC,non-mutagenic
+COC(=O)/C(=C/c1ccc(o1)Br)/C#N,non-mutagenic
+OCC(C(C(=O)NCCC(=O)O)O)(C)C,non-mutagenic
+ClCc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-],mutagenic
+c1ccc2c(c1)nccn2,mutagenic
+N#CC1=Cc2c3c1cccc3ccc2,mutagenic
+CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1,mutagenic
+C=C1CCC2CC1C2(C)C,non-mutagenic
+NC(=N)NS(=O)(=O)c1ccc(cc1)N,non-mutagenic
+CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,non-mutagenic
+CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C,mutagenic
+Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1,mutagenic
+OCCBr,mutagenic
+OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C,mutagenic
+CN(c1ccc(nn1)NN)C[C@H](O)C,mutagenic
+Oc1ccc(cc1)c1ccccc1,mutagenic
+CC(=O)/C=C\C1=C(C)CCCC1(C)C,non-mutagenic
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)C[C@](C2)(O)C(=O)C,mutagenic
+COc1cc(ccc1N)[N+](=O)[O-],mutagenic
+C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-],non-mutagenic
+COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C,non-mutagenic
+O/N=C/C1N(CCCN(C)C)C=CN1C,non-mutagenic
+CC12OOC2(C)c2c(O1)ccc1c2cccc1,non-mutagenic
+CN(CCNC(=O)c1cccc2c1oc(n2)c1ccccc1)C,non-mutagenic
+OCCCCl,mutagenic
+OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1,non-mutagenic
+CC(=O)OC[C@@H](CO)O,mutagenic
+COCC(=O)O,non-mutagenic
+O=Nc1c(O)ccc2c1cccc2,non-mutagenic
+Cc1c(N)cccc1N=Nc1cccc(c1C)N,mutagenic
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,non-mutagenic
+Clc1ccc(cc1)C(Cl)(Cl)Cl,mutagenic
+CC(=O)c1ccc([nH]1)[N+](=O)[O-],mutagenic
+Nc1ncnc2c1cnn2CC(CN=N#N)O,mutagenic
+NC(=O)c1cnccn1,non-mutagenic
+OC1C2OC2c2c(C1O)ccc1c2cccc1,mutagenic
+C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,non-mutagenic
+O=C1CCC(=O)N1c1cc(Cl)c(c(c1)Cl)Cl,non-mutagenic
+CSc1cc(SC)c(c(c1N)C)N,mutagenic
+CCN(c1ccccc1)N,mutagenic
+CCOCCOCCOCC,non-mutagenic
+COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,non-mutagenic
+CC(OOC(C)(C)C)(C)C,non-mutagenic
+CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C,non-mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2,mutagenic
+N/C(=N\OS(=O)(=O)O)/c1ccccc1,non-mutagenic
+ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3,mutagenic
+O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O,non-mutagenic
+Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C,non-mutagenic
+CC(=O)OC1Cc2c3c1cc1cccc4c1c3c(cc2)cc4,mutagenic
+CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O,mutagenic
+CNC(=O)ONC(=O)NC,mutagenic
+O=S1(=O)CCCO1,mutagenic
+Nc1nc2c(n1C)ccc1c2cncc1,mutagenic
+ClC(C1=C(Cl)C(=O)OC1O)Br,mutagenic
+Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+Nc1ccc(cc1)Sc1ccccc1,mutagenic
+CC(=O)N(c1ccc2c(c1)cccc2)O,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC,mutagenic
+[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1,mutagenic
+CCCCCC(=O)N,non-mutagenic
+Cc1c(NC)ccc2c1nccn2,mutagenic
+O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1,non-mutagenic
+Clc1cnc2c(c1C)cccc2,non-mutagenic
+O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+CS(=O)(=O)OCCCCOS(=O)(=O)C,mutagenic
+O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+CCOC[C@H]1CO1,mutagenic
+c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[C@@H]2[C@H]1O2,mutagenic
+Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl,non-mutagenic
+COP(=O)(OC)OC,mutagenic
+OC1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,non-mutagenic
+ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl,mutagenic
+ClCc1cccc(c1)CCl,non-mutagenic
+O=C(Nc1snc2c1cccc2)Nc1ccccc1,non-mutagenic
+CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,non-mutagenic
+O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2,non-mutagenic
+C/C=C/c1cc(OC)ccc1OC,non-mutagenic
+OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,non-mutagenic
+n1ccc2c(c1)cnnc2,non-mutagenic
+CC/C=C/C,non-mutagenic
+Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,mutagenic
+O=C(C(=C)C)OCCCCCCOC(=O)C(=C)C,non-mutagenic
+CC(=O)c1ccc2c(c1)cccc2,non-mutagenic
+ClCC(=O)c1ccccc1,non-mutagenic
+[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-],mutagenic
+O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,mutagenic
+Nc1cccc2c1c(O)nnc2O,non-mutagenic
+CCC(=O)Nc1snc2c1cc(C)cc2,non-mutagenic
+OCC1OC(C(C1O)O)n1cc(O)c(nc1=O)N,non-mutagenic
+Nc1ccc(c(c1)S(=O)(=O)O)/C=C\c1ccc(cc1S(=O)(=O)O)N,non-mutagenic
+COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC,non-mutagenic
+O=NN(C(=O)Oc1ccccc1OC(C)C)C,mutagenic
+Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-],mutagenic
+CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C,non-mutagenic
+O=NN(c1ccccc1)C,mutagenic
+CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C,non-mutagenic
+CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC,mutagenic
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,non-mutagenic
+ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,mutagenic
+c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1,mutagenic
+Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,mutagenic
+COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O,non-mutagenic
+C[Si](O[Si](C)(C)C)(C)C,non-mutagenic
+CCCCCCCCCCCCCCCCCC(=O)N,non-mutagenic
+OC(=O)C1OC(Nc2nc3c(n2C)ccc2c3nc(C)cn2)C(C(C1O)O)O,non-mutagenic
+CC[Si](CC)(Cl)Cl,non-mutagenic
+Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1,non-mutagenic
+[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C,non-mutagenic
+CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C,non-mutagenic
+COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,mutagenic
+CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C,non-mutagenic
+O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC,mutagenic
+C1CCCCCC2C(CCCC1)O2,non-mutagenic
+OCCc1ccc(cc1)N(C)C,mutagenic
+Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O,non-mutagenic
+ClCCN(c1ccc(cc1)OCCCCCNc1c2ccccc2nc2c1cccc2)CC,mutagenic
+CC(=O)OCc1c2ccccc2cc2c1c1ccccc1cc2,mutagenic
+OC(=O)c1cc(O)c2c(n1)c(O)ccc2,non-mutagenic
+O=C1CCCN1C,non-mutagenic
+Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+N#CC(O)(C)C,non-mutagenic
+CC(C[C@H](N)C)C,non-mutagenic
+NCCc1c[nH]cn1,non-mutagenic
+CN(NC(=O)CCC(=O)O)C,non-mutagenic
+Oc1ccc2c(c1)cccc2O,mutagenic
+Cc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,mutagenic
+O=CCCN(C(=O)OCC)N=O,mutagenic
+CCOC(C(=O)C(O)O)C,mutagenic
+CC(COC(=O)C=C)O,non-mutagenic
+OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2,non-mutagenic
+Oc1ccc(cc1)Nc1ccc2c(c1)cccc2,non-mutagenic
+COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC,mutagenic
+O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O,non-mutagenic
+[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-],mutagenic
+CCC#C[C@H]([C@@]1(CC=C)C(=O)NC(=O)N(C1=O)C)C,non-mutagenic
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)C,mutagenic
+[O-][N+](=O)c1nc2c(n1C)ccc1c2cccn1,mutagenic
+CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3,non-mutagenic
+CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl,non-mutagenic
+COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC,non-mutagenic
+COc1cc(ccc1OC)CC1CO1,mutagenic
+Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-],mutagenic
+CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,mutagenic
+O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1,non-mutagenic
+Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F,mutagenic
+Nc1ccc2c(c1)c1ccccc1cc2,mutagenic
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)c1ccccc1,mutagenic
+c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,non-mutagenic
+COc1ccc(cc1[N+](=O)[O-])c1oc2ccccc2c(=O)c1[N+](=O)[O-],mutagenic
+CCCOS(=O)(=O)C,mutagenic
+[O-][N+](=O)c1cccc(c1C)N,mutagenic
+Nc1cnc2c(c1)cccc2,mutagenic
+OC(=O)CCCCC1SCC2C1NC(=O)N2,non-mutagenic
+O=C(c1ccccc1)OOC(C)(C)C,mutagenic
+CC(=O)C1(CCNCC1)c1ccccc1,non-mutagenic
+NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)N,non-mutagenic
+O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl,non-mutagenic
+CC1CN(C)C2C(C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,non-mutagenic
+Cn1cnc2c1ccc1c2cccn1,mutagenic
+Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+C=C,non-mutagenic
+Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O,mutagenic
+OCN1[C@H](O)[C@H](N(C1=O)CO)O,mutagenic
+[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O,mutagenic
+OC(=O)c1c(N)cccc1N,mutagenic
+Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1,mutagenic
+Cc1ccc(cc1)Br,non-mutagenic
+CC(CN1CC(OC1=O)C)O,non-mutagenic
+CCNS(=O)(=O)c1ccccc1C,mutagenic
+Nc1ccc2c(c1N=Nc1ccccc1)cccc2,non-mutagenic
+Clc1ccc2c(c1)cccn2,mutagenic
+CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,mutagenic
+CCCCOC(=O)C=C,non-mutagenic
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,non-mutagenic
+Oc1cc(O)c2c(c1)oc(=O)cc2C,non-mutagenic
+O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C,mutagenic
+[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,mutagenic
+O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+ONc1ccc(cc1)Sc1ccccc1,mutagenic
+O1CCOCCOCCOCC1,non-mutagenic
+BrCc1c2ccccc2cc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],mutagenic
+C=CC(=O)NCCCN(C)C,non-mutagenic
+Nc1cccc2c1c(N)c1c(n2)cccc1,mutagenic
+O=Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],mutagenic
+Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,non-mutagenic
+Clc1cccc(c1)Cl,non-mutagenic
+CCc1c2ccccc2cc2c1c1ccccc1cc2,non-mutagenic
+CC(=O)NCCc1ccc(c(c1)c1c(O)c(O)c2c(c1O)C(=O)c1c(C2=O)cc(c(c1C(=O)O)C(=O)O)O)O,non-mutagenic
+Nc1ccc(cc1O)c1ccc(c(c1)O)N,mutagenic
+CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1,mutagenic
+NCCS,non-mutagenic
+CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C,non-mutagenic
+C[n+]1c2ccccc2nc2c1cccc2,mutagenic
+O=NC([N+](=O)[O-])(C)C,mutagenic
+C1CCCCNC1,non-mutagenic
+Cc1cccc(c1)Br,non-mutagenic
+Clc1ccc(c(c1)Cc1ccccc1)O,non-mutagenic
+COc1ccc(cc1)N,mutagenic
+ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-],mutagenic
+OC(=O)[C@H](O)C,non-mutagenic
+OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,mutagenic
+CCCCCCCCCCCCCCCCCC1=NCCN1CCO,non-mutagenic
+Nc1cccc(c1)c1ccccc1,mutagenic
+ONC(=O)c1ccccc1,mutagenic
+NCCN1CCNCC1,non-mutagenic
+ClCCN(c1ccc(cc1)C)CCCl,non-mutagenic
+OC1C=Cc2c(C1O)c1ccccc1c1c2cc2ccccc2c1,mutagenic
+COC(=O)c1cc2c([nH]1)c1ncccc1cc2,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1,mutagenic
+Clc1cc(Cl)c(c(c1Cl)Cl)Cl,non-mutagenic
+Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C,non-mutagenic
+O=C1O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,non-mutagenic
+O=Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,mutagenic
+ClCC[N+](CCCl)(C)[O-],mutagenic
+Cc1ccc2c(c1)nn[nH]2,non-mutagenic
+ONc1cc(NO)c(c(c1)[N+](=O)[O-])C,mutagenic
+CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)C)cccc2,non-mutagenic
+c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,mutagenic
+COC(=O)C1OC1c1ccccc1,mutagenic
+CN(C1CCCCC1)C,non-mutagenic
+CC(C(=O)Nc1ccccc1)Br,mutagenic
+OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O,non-mutagenic
+O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,non-mutagenic
+[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3,mutagenic
+O=C1C(O)CC(N1C)c1cccnc1,non-mutagenic
+CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3,mutagenic
+CCCCCCCCC,non-mutagenic
+CCN(C(=S)SSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC,non-mutagenic
+CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C,non-mutagenic
+Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2,non-mutagenic
+CNCCN(c1ccccn1)Cc1ccc(cc1)OC,non-mutagenic
+CCCO/C=C/C=C/C=C/C=C/C=C/CC,mutagenic
+[O-][N+](=O)c1nccn1C[C@H](COC)O,mutagenic
+CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,non-mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,mutagenic
+CC(=C)C(Cl)C,mutagenic
+COc1c(C(=O)O)c(O)nc2c1cccc2,non-mutagenic
+CC(Cc1ccccc1)N,non-mutagenic
+O=C1CCC(=O)O1,non-mutagenic
+[O-][N+](=Nc1ccccc1)c1ccccc1,mutagenic
+COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=CC1=N)O)O)C(=O)c1c(C3=O)c(O)ccc1O,mutagenic
+O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C,mutagenic
+Cc1cccc2c1cccc2,non-mutagenic
+CCOC(=O)C(CS)N,mutagenic
+C1=C[C@H]2[C@@H](O1)Oc1c2cccc1,mutagenic
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,non-mutagenic
+CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+NC(=S)N,non-mutagenic
+Clc1ccc(c(c1)N)N,mutagenic
+COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3,mutagenic
+OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO,non-mutagenic
+O=Nc1ccc(cc1)c1ccccc1,mutagenic
+C=CCN(CC=C)CC=C,non-mutagenic
+ClC(=O)C(Cl)Cl,mutagenic
+COc1cc(OC)c2c(c1)oc1c(c2=O)cc(cc1)OC,mutagenic
+CC(=O)c1ccccn1,non-mutagenic
+O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)N)N=Nc1ccc(cc1)S(=O)(=O)N,mutagenic
+CC(C(=O)OC)CN=N#N,mutagenic
+c1ccc2c(c1)ccc1c2cc([C@H]2OC2)c2c1cccc2,mutagenic
+O=NN1CCCCC1,mutagenic
+CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,non-mutagenic
+ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl,mutagenic
+N#N=NCC1OC(O)C(C(C1O)O)O,mutagenic
+FC(OC(C(F)(F)F)Cl)F,non-mutagenic
+Nc1ccc(cc1)S(=O)(=O)O,non-mutagenic
+Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+CCCCCCCCCc1ccc(cc1)O,non-mutagenic
+O=NN1CCc2c(C1)cc(c(c2)OC)OC,mutagenic
+C/C=C/C(=O)OC1CC2C3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3,non-mutagenic
+CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],mutagenic
+OC1CC2(C)C(C(C1O)(C)C(=O)O)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C,non-mutagenic
+COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O,mutagenic
+CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC,non-mutagenic
+NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C,non-mutagenic
+C/C(=C/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/CC/C=C(\CCC=C(C)C)/C,non-mutagenic
+CN(c1c(C)n(n(c1=O)c1ccccc1)C)C,mutagenic
+C/C(=N/O)/CC,mutagenic
+Nc1nc2c(s1)cccc2,non-mutagenic
+CCCCOO,mutagenic
+COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1,mutagenic
+Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,non-mutagenic
+c1ccc2c(-c3ccccc3C3C2O3)c1,mutagenic
+OC[C@@H]1O[C@@H]1[C@@]12O[C@H]2[C@@]2(C(=CC1=O)CC[C@H]([C@H]2C)O)C,mutagenic
+BrCCOC(=O)C(=O)OCCBr,mutagenic
+Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,mutagenic
+C[n+]1ccc(cc1)c1ccccc1,non-mutagenic
+Brc1cc(Br)c(c(c1)Br)O,non-mutagenic
+COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1cccc(c1)[N+](=O)[O-])c(n2Cc1ccccc1)C,mutagenic
+Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1,mutagenic
+C1CN2CCN1CC2,non-mutagenic
+COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O,non-mutagenic
+Nc1ccc2c(c1)nc(c(n2)C)C,mutagenic
+Cl[C@H]1C=C[C@@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl,non-mutagenic
+O=C(c1cccc(c1)[N+](=O)[O-])/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+Nc1ccc(c(c1)N)N=Nc1ccccc1,mutagenic
+OC[C@H](O)C,non-mutagenic
+CCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)O,non-mutagenic
+Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl,mutagenic
+C=CC(=O)OCC(C)C,non-mutagenic
+CCc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OC(=O)C(Cl)(Cl)C,non-mutagenic
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,mutagenic
+CN(CCOC(c1ccccc1)c1ccccc1)C,non-mutagenic
+C1=Cc2c(C1)ccc1c2ccc2c1cccc2,mutagenic
+CC(=O)OCc1c2ccccc2cc2c1cccc2,mutagenic
+COCCOC(=O)C=C,non-mutagenic
+OCc1ccccc1N=Nc1ccc(cc1)N(C)C,mutagenic
+OCC=C,non-mutagenic
+Clc1c(O)cc(c(c1Cl)Cl)Cl,non-mutagenic
+CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,non-mutagenic
+Nc1ccc(c(c1C)N)N=Nc1ccccc1,mutagenic
+BrCCCCCBr,mutagenic
+CCN,non-mutagenic
+OCCCl,mutagenic
+CCCCCCCCCCCCO,non-mutagenic
+O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1,mutagenic
+BrC1=C(Br)C(=O)OC1,mutagenic
+Clc1cc(Cl)c(c(c1)Cl)N,non-mutagenic
+c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3,mutagenic
+CC(CNCC(C)C)C,non-mutagenic
+COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,mutagenic
+Nc1n[nH]cn1,non-mutagenic
+CCOC(=O)CNC(=O)C(Br)C,mutagenic
+NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cc(N=N#N)ccc2nc2c1ccc(c2)N=N#N,mutagenic
+ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN[C@@H](c2ccccc2)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,mutagenic
+CCCCOC(=O)c1ccccc1N,non-mutagenic
+CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,non-mutagenic
+c1ccc2c(c1)C1=C3OC3=C3C1C(=c1ccccc1=C3)C2,mutagenic
+CCCCCOC(=O)C=C,non-mutagenic
+CC(OS(=O)(=O)C)C,mutagenic
+Cc1c2ccccc2cc2c1c1ccccc1cc2,mutagenic
+O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3,mutagenic
+OS(=O)(=O)CNc1ccc(cc1)N=Nc1cccnc1,non-mutagenic
+Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N,mutagenic
+CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C,non-mutagenic
+COC(=C1C(=NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N)C)O,non-mutagenic
+BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,mutagenic
+c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2,mutagenic
+Nc1cnc2c(c1C)nc1n2cccc1C,mutagenic
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F,non-mutagenic
+CCCCCCCCCCCCOC[C@@H]1OC1,non-mutagenic
+CN1C2=Nc3c(C2C(c2c1cccc2)C)cccc3,mutagenic
+Cc1cc2ccccc2c2c1c1ccccc1cc2,mutagenic
+Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O,mutagenic
+O=C1C=C(C(=O)C(=C1)C1=CC(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C,mutagenic
+OC(=O)Cc1ccccc1Cl,non-mutagenic
+C=CCCC(C=O)CC,non-mutagenic
+Nc1cnn(c(=O)c1Cl)c1ccccc1,non-mutagenic
+Nc1cnn(c(=O)c1Cl)c1ccccc1,mutagenic
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C,mutagenic
+c1ccc2c(-c3ccccc3C3C2N3)c1,mutagenic
+c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2,mutagenic
+C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O,non-mutagenic
+CC(C(=O)NCc1ccc(cc1)Cl)Br,mutagenic
+NNC(=O)CNc1ccc2c(c1)cccc2,non-mutagenic
+[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,mutagenic
+O=C(C1(C)OC1)Nc1ccccc1,mutagenic
+Oc1ccnc(n1)O,non-mutagenic
+COC(=O)C1O/C(=N\O)/C(=C1Cl)Cl,non-mutagenic
+OCC(C(CO)O)NC(=O)C1CC([N+](=O)C1(C)C)(C)C,non-mutagenic
+N#N=NCC(Cn1cnc2c1ncnc2N)O,mutagenic
+ClCCN(c1ccc(cc1)OCC(=O)O)CCCl,mutagenic
+OC(=O)c1occc(=O)c1O,non-mutagenic
+[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],mutagenic
+CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C,mutagenic
+CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,non-mutagenic
+C=CC(=O)c1ccc2c(c1)OCO2,non-mutagenic
+OCC1(O)C[C@@]23CC1CCC3[C@]1(C(CC2)c2ccoc2CC1)C,non-mutagenic
+COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O,non-mutagenic
+O/N=C/c1ccncc1,non-mutagenic
+C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,mutagenic
+CCCNCCC,non-mutagenic
+O=C(N[C@@H](C(=O)NCC(=O)O)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC[C@H](C(=O)O)N,mutagenic
+CCN(c1ccc2c(c1)[o+]c1c(n2)ccc(c1)N(CC)CC)CC,mutagenic
+ClCCN(c1ccc(c2c1cc(o2)[N+](=O)[O-])OC)CCCl,mutagenic
+CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C,mutagenic
+COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,non-mutagenic
+Nc1ccc(cc1)c1ccc(cc1)N,mutagenic
+Cc1ccc(o1)C,non-mutagenic
+CCCCCN(CCCC)N=O,mutagenic
+ONc1cnc2c(c1C)nc1n2cccc1C,mutagenic
+C[C@@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@@H](C(=O)O)Cc1ccccc1,non-mutagenic
+N1C2C1c1cscc1-c1c2csc1,mutagenic
+Clc1ccc(cc1)CC[C@@H]1OC1,mutagenic
+Cc1ccc(c(c1)C(=O)O)/N=C/c1cccc2c1nccc2,non-mutagenic
+CN(c1ccccc1)C,non-mutagenic
+c1ccc2c(n1)cnnc2,non-mutagenic
+OCC(=O)CO,mutagenic
+OC(=O)c1ccc(cc1)C(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2,mutagenic
+CN(c1ccc2c(c1)nc1c(n2)cc(c(c1)N)C)C,mutagenic
+COc1cccc2-c3c(C(Cc12)[N+](=O)[O-])ccc1c3OCO1,mutagenic
+O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CCN(c1ccc(cc1)[N+]#N)CC,mutagenic
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,mutagenic
+CCNc1nc(NC(C)C)nc(n1)Cl,non-mutagenic
+COc1nncc2c1cncc2,non-mutagenic
+OC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N,non-mutagenic
+O=NN(c1cccnc1)C,non-mutagenic
+CC(Nc1ccc(cc1)Nc1ccccc1)C,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2cc2C(O)C(O)c3c(-c2c1)cccc3,non-mutagenic
+ON1C(C)(C)CC(C1(C)C)C(=O)N,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)ccc1c2cc(cc1)[N+](=O)[O-],mutagenic
+ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl,mutagenic
+O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+c1cc2ccc3c4c2c(c1)cnc4ccc3,mutagenic
+OCc1cc2ccccc2c2c1c1ccccc1cc2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C,mutagenic
+c1cc(cc(c1)c1ccccc1)c1ccccc1,non-mutagenic
+NCCNCC,non-mutagenic
+Cc1c2ccccc2c(c2c1cccc2)COS(=O)(=O)O,mutagenic
+c1ccc2c(n1)c1c(cc2)CCC2C1O2,mutagenic
+CN(CCN(c1ccccc1)Cc1ccccc1)C,non-mutagenic
+CCCCCCCCCCCCCCCCCCO,non-mutagenic
+COc1ccc(cc1N)c1oc2ccccc2c(=O)c1N,mutagenic
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@H]1[C@H]2C=CO1,mutagenic
+CSCNc1ccccc1C(=O)C,non-mutagenic
+OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O,non-mutagenic
+Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,mutagenic
+Oc1ccc(cc1N)S(=O)(=O)C,non-mutagenic
+C/C(=C\C(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)/CC/C=C(/CCC=C(C)C)\C,non-mutagenic
+COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)c1ccccc1,mutagenic
+[O-][N+](=O)c1ccccc1C(F)(F)F,non-mutagenic
+Fc1ccc(c2c1nccc2)F,mutagenic
+CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC,mutagenic
+[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,mutagenic
+CN1C=CN(C1/C=N/O)CCOCC#C,non-mutagenic
+CC(=O)OCc1c2cccc3c2c2c4c1ccc1c4c(cc2cc3)ccc1,mutagenic
+CC(=O)N/N=C/C1=CN(O)c2c(N1O)cccc2,mutagenic
+Cl[C@@H]1CN(C[C@H]1Cl)N=O,mutagenic
+Nc1cccc2c1cccc2N,mutagenic
+OCC(C(=O)NNCc1ccc(c(c1O)O)O)N,mutagenic
+O=Nc1ccccc1C,mutagenic
+Oc1cccc(c1)/C=N/c1snc2c1cccc2,mutagenic
+Cc1ccc(cc1)c1nc2c(o1)cccc2,non-mutagenic
+CNc1ccc2c(c1N)cccn2,non-mutagenic
+ONc1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(=O)Nc1ccc(cc1)N,mutagenic
+Clc1c2ccccc2cc2c1cccc2,mutagenic
+CCCCOC[C@H]1CO1,mutagenic
+CCN(C(=O)N(c1ccccc1)CC)c1ccccc1,non-mutagenic
+Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,non-mutagenic
+O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C,non-mutagenic
+CC[C@H](N)C,non-mutagenic
+CCC(c1cccc(c1)OC(=O)N(N=O)C)CC,mutagenic
+CC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)C)N,mutagenic
+Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O,non-mutagenic
+CCCCN(CCC)N=O,mutagenic
+O=Nc1nccn1C,mutagenic
+c1cnc2c(c1)C1OC1C=C2,non-mutagenic
+COc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,mutagenic
+CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CC,mutagenic
+OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,mutagenic
+Nc1ccc2c(c1)oc(=O)cc2C,non-mutagenic
+CC(=O)N(c1ccc2c3c1ccc1c3c(cc2)ccc1)O,mutagenic
+O=C(C1CSC(C(=O)N1)C)NC(C(=O)N1CCCC1C(=O)N)Cc1c[nH]cn1,non-mutagenic
+CC(=O)Nc1ccc(cc1)c1ccc(cc1)N,mutagenic
+NC(=NC(=N)N)NCCc1ccccc1,non-mutagenic
+Cc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,mutagenic
+OC1C=Cc2c(C1O)c1cc3ccccc3cc1c1c2cccc1,mutagenic
+CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC,non-mutagenic
+Cc1ccc(c2c1n(C)c1c2cccc1)C,mutagenic
+O1C[C@H]1c1ccc(cc1)c1ccccc1,mutagenic
+CC1=C(C)C(=O)C(=C(C1=O)C)C,non-mutagenic
+Cc1ccc(cc1)C,non-mutagenic
+O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1,non-mutagenic
+ClCc1c2ccc3c(c2cc2c1cccc2)cccc3,mutagenic
+COc1cc(ccc1O)C(=O)C,non-mutagenic
+Cc1ccc(c(c1)O)C,non-mutagenic
+ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,mutagenic
+CCc1cc(cc(c1N)CC)c1ccccc1,non-mutagenic
+CC1=CC2CCCCC2c2c1cccc2,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2cc(C)c2c1cccc2,non-mutagenic
+CCCO,non-mutagenic
+COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,mutagenic
+Nc1cccc(c1)[N+](=O)[O-],mutagenic
+Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,mutagenic
+COc1cc(/C=C/C(=O)OC2CCC34C(C2(C)C)CCC2C4(C3)CCC3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O,non-mutagenic
+CC(=O)OC1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,mutagenic
+OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCN=C(N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,mutagenic
+CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2-c1ncn2,non-mutagenic
+CCCCCCCCCCCCCC[C@@H]1OC1,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])F,mutagenic
+[O-][N+](=O)c1cc2c(cc1)ncn2C,mutagenic
+O=NN1CC[C@@H]([C@H](C1)Br)Br,mutagenic
+CCC(=O)Nc1snc2c1cccc2,non-mutagenic
+CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC,non-mutagenic
+O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,mutagenic
+ClC(Cl)Cl,non-mutagenic
+COc1ccc(cc1)CNC(=O)C(Br)C,mutagenic
+CNC1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,non-mutagenic
+Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,non-mutagenic
+O=NN1CCOC(C1)O,mutagenic
+O=C1CCC(=O)N1c1ccc(cc1)Cl,non-mutagenic
+Clc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+O=C1c2cc(ccc2C(=O)c2c1cccc2[N+](=O)[O-])S(=O)(=O)O,mutagenic
+C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,mutagenic
+ClCc1c2ccccc2c(c2c1cccc2)CCl,mutagenic
+O=NN1C[C@H](C)N([C@@H](C1)C)N=O,mutagenic
+[O-][N+](=O)c1cccc(c1)C(F)(F)F,non-mutagenic
+OC1COC(C(C1O)O)NCCc1c[nH]c2c1cccc2,mutagenic
+O=C(O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O,non-mutagenic
+[O-][N+](=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)[N+](=O)[O-],non-mutagenic
+COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)O,non-mutagenic
+O[C@@H]1[C@H](O)[C@@H](O)CO[C@H]1N(c1ccc(cc1)[N+](=O)[O-])N=O,mutagenic
+OC(=O)C(CC(=O)c1cccc(c1N)O)N,non-mutagenic
+C=O,mutagenic
+O=NN1CC[C@H](C1)O,mutagenic
+Oc1ccccc1c1ccccc1,non-mutagenic
+Oc1ccccc1c1ccccc1,mutagenic
+CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C,mutagenic
+[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1,mutagenic
+c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1,mutagenic
+O=C[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)CCOC(=O)C,mutagenic
+COc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+O=C/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,mutagenic
+CC(=CCC[C@]([C@H]1CCC=CC1=O)(O)C)C,mutagenic
+CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)CO)CC,mutagenic
+CCOc1ccc2c(c1)sc(n2)N,mutagenic
+OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O,mutagenic
+COc1c(Cl)ccc(c1C(=O)O)Cl,non-mutagenic
+OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,non-mutagenic
+O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O,non-mutagenic
+OCc1c2ccccc2cc2c1cccc2,mutagenic
+CS(=O)(=O)O,non-mutagenic
+CCCCCNCCCCC,non-mutagenic
+OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,non-mutagenic
+Nc1ccc2c(c1)c(N)c1c(n2)cccc1,mutagenic
+[O-][Cl](=O)(=O)=O,non-mutagenic
+CC1=CCC(CC1)C(O)(C)C,non-mutagenic
+OC1CC(C)(C)N(C(C1)(C)C)O,mutagenic
+COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+O[C@@H](c1ccccc1)[C@H](N)C,non-mutagenic
+O=CCC(CCC=C(C)C)C,non-mutagenic
+Cn1cc2c(n1)cc(cc2)[N+](=O)[O-],mutagenic
+Fc1ccc(cc1)C(=O)[C@H]1O[C@@H]1c1ccccc1,mutagenic
+CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,non-mutagenic
+C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O,non-mutagenic
+Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+[O-][N+](=O)c1cccc2c1snc2,mutagenic
+Clc1cc(Sc2cc(Cl)cc(c2O)[N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,mutagenic
+COC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,mutagenic
+CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,non-mutagenic
+[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+CCN(N(N=O)O)CC,mutagenic
+O=Cc1ccc(c(c1)Cl)Cl,non-mutagenic
+COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-],mutagenic
+O=NN1CCN(CC1)C,mutagenic
+CNc1ccc(cc1)N=Nc1ccc(cc1)NC,non-mutagenic
+Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+OC(=O)CCCOc1ccc(cc1C)Cl,non-mutagenic
+OCCOCC,non-mutagenic
+O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)nc[nH]2,mutagenic
+O=Cc1ccccc1[N+](=O)[O-],mutagenic
+Oc1ccc(cc1)C(=O)O,non-mutagenic
+C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,non-mutagenic
+OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O,non-mutagenic
+C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO,non-mutagenic
+ClC=C(Cl)Cl,non-mutagenic
+N#Cc1cccc2c1cccc2[N+](=O)[O-],mutagenic
+O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1,mutagenic
+OCC[N+](C)(C)C,non-mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCC(COc1cccc2c1cccc2)O,non-mutagenic
+Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2,mutagenic
+O=CC=C(C)C,non-mutagenic
+O=CC=C(Cl)Cl,mutagenic
+c1ccc(cc1)c1ccc(cc1)CC1CO1,mutagenic
+CCCCCCCCCCCCCCCC[C@H]1CO1,non-mutagenic
+OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O,non-mutagenic
+CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)N2N1C(=O)c2c(C1=O)cccc2)C)C,mutagenic
+Nc1ccc(c(c1)C(=O)O)O,non-mutagenic
+c1ccc(cc1)N(c1ccccc1)c1ccccc1,non-mutagenic
+OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(CCC(C(C)C)O)C)C)/C1,non-mutagenic
+Oc1cc(Cl)c(cc1Cl)O,non-mutagenic
+CCC(CO)(CO)CO,non-mutagenic
+CC(OC(=O)Cc1ccccc1)C,non-mutagenic
+CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1,non-mutagenic
+ClC([N+](=O)[O-])Cl,mutagenic
+CCOC(=O)c1ccccc1N,non-mutagenic
+ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1,mutagenic
+COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O,non-mutagenic
+CC(=O)Nc1ccccc1C,mutagenic
+COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,non-mutagenic
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,mutagenic
+O=c1[nH]c(=O)n(cc1F)C1CCCO1,non-mutagenic
+N1CC1,mutagenic
+CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,non-mutagenic
+Cc1cnc2c(n1)c1ncn(c1cc2)C,non-mutagenic
+OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1,non-mutagenic
+c1ccc2c(c1)oc1c2cccc1,non-mutagenic
+ClC(=O)c1ccc(cc1)C,mutagenic
+C1CCCN1,non-mutagenic
+CC(=O)Nc1ccc(cc1)c1ccccc1,mutagenic
+CC1(OC1)c1ccccc1,mutagenic
+N#N=Nc1nc2c(n1C)ccc1c2cccc1,mutagenic
+NC(=N)c1ccc2c(c1)[nH]c(c2N)C(=N)N,non-mutagenic
+O=C1Nc2ccc(cc2C(=N[C@@H]1O)c1ccccc1)Cl,non-mutagenic
+COc1nsc2c1cccc2N,mutagenic
+CC(=O)OCN=[N+](C)[O-],non-mutagenic
+OC(COc1cccc2c1cccc2)CNC(=O)C,non-mutagenic
+Nc1cc2cccc3c2c2c1cccc2cc3,mutagenic
+CCCCCON=O,mutagenic
+CCCCOC(=O)CCC,non-mutagenic
+COc1ccc(cc1C(C)(C)C)O,non-mutagenic
+[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-],mutagenic
+OCC(CBr)(Br)C,non-mutagenic
+C[N+](CC1OC1)(C)C,mutagenic
+O=C(Nc1ccc(cc1)Cl)OCC12OOC2(C)c2c(O1)cccc2,mutagenic
+CN1CCOCC1,non-mutagenic
+Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2,non-mutagenic
+O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3,mutagenic
+O=C1C=CC(=O)N1,mutagenic
+ClCc1cc2cccc3-c4c(-c(c1)c23)cccc4,mutagenic
+N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl,mutagenic
+Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,mutagenic
+ClCC(=O)CCl,mutagenic
+Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,non-mutagenic
+CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2,mutagenic
+[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-],mutagenic
+C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C,non-mutagenic
+Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O,non-mutagenic
+Oc1cc(O)cc(c1)O,non-mutagenic
+Nc1ccc(cc1)S(=O)(=O)Nc1nccs1,non-mutagenic
+C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C,mutagenic
+Clc1cncc(c1)Cl,non-mutagenic
+CC(C(=O)N(Cc1ccccc1)C)Br,non-mutagenic
+COP(=O)(OC)C,non-mutagenic
+CC(=O)C,non-mutagenic
+OC[C@H]1O[C@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1,non-mutagenic
+OCCS,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(=O)N(c1ccccc1C)O,mutagenic
+OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,mutagenic
+N[C@@H](C(=O)OC(C)(C)C)CN=[N+]=[N-],mutagenic
+COc1cc(N)ccc1C,mutagenic
+n1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,mutagenic
+CCC(=O)OCc1ccccc1[N+](=O)[O-],non-mutagenic
+Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+Nc1ccc2c(c1)c(Cl)ns2,mutagenic
+OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C,non-mutagenic
+O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl,mutagenic
+OCC12OOC2(CO)Oc2c1cccc2,non-mutagenic
+CC[C@H](NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+O=C1c2ccccc2C(=O)c2c1cccc2,mutagenic
+OC(=O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)N(c1ccc(cc1)c1ccccc1)O,mutagenic
+COc1c2ccccc2nc2c1cco2,mutagenic
+OC(COc1ccccc1C1=CCCC1)CNC(C)(C)C,non-mutagenic
+C/C=C/CC#N,non-mutagenic
+OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O,non-mutagenic
+CCBr,mutagenic
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O,non-mutagenic
+C[C@H](CBr)O,mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1cccc(c1)[N+](=O)[O-],mutagenic
+COc1nc2c(CBr)cccc2nc1OC,mutagenic
+CCCN(CCCCO)N=O,mutagenic
+Cc1ccc(cc1)[N+]#N,mutagenic
+OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3,non-mutagenic
+ClCc1ccccc1[N+](=O)[O-],mutagenic
+COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO,mutagenic
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)Cc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,non-mutagenic
+CN=C=O,non-mutagenic
+OC(=O)CI,mutagenic
+Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,mutagenic
+CCCC,non-mutagenic
+CNc1ccc2c(c1C)ncc(n2)C,mutagenic
+C1CC23C(C1)(O3)C=CC=C2,mutagenic
+[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,mutagenic
+OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C,mutagenic
+Brc1ccc(cc1)c1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)snc2Cl,mutagenic
+CN[C@H](Cc1ccccc1)C,non-mutagenic
+Cc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+CCOCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCOCC)N,non-mutagenic
+COc1cc(N)c(cc1N)[N+](=O)[O-],mutagenic
+Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O,mutagenic
+CC(C#N)O,non-mutagenic
+C=CCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,mutagenic
+OC1C(O)c2cccc3c2c2c1cccc2cc3,non-mutagenic
+NC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/c1ccco1,mutagenic
+BrCCOC(=O)C(C(C(=O)OCCBr)O)O,mutagenic
+OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O,non-mutagenic
+c1cnc2c(c1)c1c(cc2)CCC2C1O2,mutagenic
+BrC(=C)C(=O)C,mutagenic
+S(Cc1ccccc1)Cc1ccccc1,non-mutagenic
+Fc1cnc2c(c1)cc(c1c2cccc1)F,non-mutagenic
+O=C/C=C/C(O)C,mutagenic
+Clc1ccc(cc1)CO/N=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1,non-mutagenic
+Oc1cccc2c1c1ccc3c(c1cc2)cccc3,mutagenic
+ClCCN([P@]1(=O)NCCCO1)CCCl,mutagenic
+CC/C=C/C=C/C=C/C=C/C=O,non-mutagenic
+COc1ccccc1N,mutagenic
+C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)O,mutagenic
+CCC1(C)CO1,non-mutagenic
+CCC(=C)C=O,mutagenic
+Oc1ccc(cc1)/C=N/c1snc2c1cc(Cl)cc2Cl,mutagenic
+O=C(c1ccccc1N)OC/C=C/c1ccccc1,non-mutagenic
+Cc1ccc2c(n1)cccc2,mutagenic
+ClC(Br)Br,non-mutagenic
+Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-],mutagenic
+CC1(OC1)c1ccc(cc1)Br,non-mutagenic
+Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O,non-mutagenic
+CC(NC(C)C)C,non-mutagenic
+NC(=N)NC(=O)c1nc(Cl)c(nc1N)N,mutagenic
+C/C(=C/C)/C#N,non-mutagenic
+Cc1ccc(cc1)Cc1ccccc1,non-mutagenic
+O=NN(Cc1cccc(c1)Br)C,mutagenic
+CC(=O)N(c1ccc(cc1)Sc1ccccc1)OC(=O)C,mutagenic
+CCC[C@H]([C@H](CO)CC)O,non-mutagenic
+CNC(=O)N(c1ccccc1)c1ccccc1,non-mutagenic
+C1O[C@H]1[C@@H]1CC[C@H]2[C@@H](C1)O2,mutagenic
+Clc1ccccc1,non-mutagenic
+COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1,mutagenic
+[O-][N+](=O)c1c(C)cccc1C,non-mutagenic
+ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl,mutagenic
+Nc1ccc(cc1C)NOS(=O)(=O)O,mutagenic
+OCC1OC(C(C1O)O)n1ccc(nc1=O)N,non-mutagenic
+CC(COS(=O)(=O)c1ccc(cc1)C)C,non-mutagenic
+CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C,mutagenic
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C,mutagenic
+BrCc1ccccc1CBr,non-mutagenic
+COC(=O)c1ccccc1O,mutagenic
+BrCCCCBr,mutagenic
+c1ccc(cc1)Cn1cncc1,mutagenic
+CCC12OC2O1,mutagenic
+OCCc1sc[n+](c1C)Cc1cnc(nc1N)C,non-mutagenic
+OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O,non-mutagenic
+[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2,mutagenic
+CC1CCc2c(C1)occ2C,non-mutagenic
+CN(C1Cc2cccc3c2c(C1)ccc3)C,mutagenic
+COCCOCCOP1(OCCOCCOC)NP(OCCOCCOC)(OCCOCCOC)NP(N1)(OCCOCCOC)OCCOCCOC,non-mutagenic
+O=Nc1c(CC)cccc1CC,mutagenic
+O=C(c1ccccc1O)Oc1ccccc1,non-mutagenic
+COc1ccc2c(c1)C1CCCCC1C1C2O1,non-mutagenic
+O=C/C=C/C=C/C=C/C=C/[C@@H](CC)O,mutagenic
+Nc1ccc2c(c1)cc1c(n2)cccc1,mutagenic
+[CH-]1Nc2c(C(=N)[N+]1=O)ncn2C,mutagenic
+Fc1cccc2c1nccc2,mutagenic
+OC1CC=Cc2c1nccc2,non-mutagenic
+Oc1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],mutagenic
+O=C(Cn1c(=O)sc2c1cccc2)OCc1ccccc1,non-mutagenic
+ON(c1ccccc1)C(=O)C,non-mutagenic
+Clc1c(Cl)c(Cl)c(c2c1cccc2)Cl,non-mutagenic
+COc1ccc2c(c1)nc(n2C)N,mutagenic
+CCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,mutagenic
+c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+O=C1c2ccccc2-c2c1ccc1c2cccc1,mutagenic
+CCCCCCCCCCC,non-mutagenic
+OCC1OC(CC1O)n1cc(I)c(nc1=O)N,non-mutagenic
+COC(=O)/C(=C(/c1cc(Cl)ccc1Cl)\OP(=O)(OC)OC)/Cl,non-mutagenic
+OCC1CC(C(O1)n1cnc2c1ncnc2N)O,mutagenic
+O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O,non-mutagenic
+OC[C@@H](CCl)Cl,mutagenic
+CCOC(=O)OC(=O)OCC,non-mutagenic
+NC(=N)c1ccc(cc1)c1cc2c(s1)cc(cc2)C(=N)N,non-mutagenic
+N#N=NC(c1ccccc1)c1ccccc1,mutagenic
+Cc1cncc(n1)C,mutagenic
+CCCCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCCCC,mutagenic
+FC[C@H]1CO1,mutagenic
+OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O,mutagenic
+CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,mutagenic
+Fc1cccc2c1ccc1c2cccn1,mutagenic
+CCCc1cc(O)nc(n1)S,non-mutagenic
+[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1,mutagenic
+Cc1ccc(c(c1O)C)C,non-mutagenic
+COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1ccc(cc1C)C,mutagenic
+ClCC1=C(Cl)C(=O)OC1,mutagenic
+Clc1cc(NC(=O)c2c(O)c(Cl)cc(c2Cl)Cl)c(c(c1)Cl)O,non-mutagenic
+NC(=O)c1cccnc1,non-mutagenic
+O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F,mutagenic
+CCCCCCC(OC(=O)C)C/C=C/CCCCCCCC(=O)OC,non-mutagenic
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,non-mutagenic
+CCCCCCCCBr,non-mutagenic
+CCO[C@@H]1O[C@H](OCC)C[C@H]2[C@@]1(C)C[C@H]1[C@@H](C[C@@H]2C)OC(=O)C1=C,mutagenic
+CCOO,mutagenic
+Cc1ccc2c(c1)cccc2C,non-mutagenic
+O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccccc1,mutagenic
+CC(C(C)(C)C)OP(=O)(F)C,non-mutagenic
+CN([C@H](CN1c2ccccc2Sc2c1cccc2)C)C,non-mutagenic
+O=C1c2ccccc2-c2c3c1cccc3c(cc2)O,mutagenic
+[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2,mutagenic
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1,mutagenic
+FC(C(F)(F)F)(Cl)F,non-mutagenic
+Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C,mutagenic
+O=C1c2c(-c3c1c1ccccc1cc3)ccc1c2cccc1,non-mutagenic
+ClCCNCCCNc1c2ccccc2nc2c1cccc2OC,mutagenic
+C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,mutagenic
+[O-][N+](=O)c1ccc2c(c1)oc(=O)c1c2cccc1,mutagenic
+COc1c2oc(=O)ccc2cc2c1occ2,mutagenic
+SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,mutagenic
+Clc1ccc(c(c1Cl)O)Cl,non-mutagenic
+OS(=O)(=O)Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,non-mutagenic
+O1C[C@@H]1COc1cccc(c1)OC[C@@H]1OC1,mutagenic
+Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl,non-mutagenic
+c1cnc2c(c1)C=C[C@H]1[C@@H]2O1,mutagenic
+CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,non-mutagenic
+CCP(=O)(OCC)OCC,non-mutagenic
+CC(c1ccc(cc1)O)(CC(C)(C)C)C,non-mutagenic
+Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC,non-mutagenic
+Cc1cc(N)c(cc1C)C,mutagenic
+Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,mutagenic
+CCCCCCCC[C@H]1CO1,non-mutagenic
+O=S1(=O)CCCC1,non-mutagenic
+CCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,mutagenic
+CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,mutagenic
+CCc1ccccc1Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccccc1CC,mutagenic
+C1CCC2C(C1)c1ccccc1C1C2O1,non-mutagenic
+COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1,mutagenic
+Cc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,mutagenic
+Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,non-mutagenic
+CN=NO,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Nc1ccc(cc1)Cc1ccc(cc1)N,mutagenic
+NCCCCCCN,non-mutagenic
+O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+NC(=S)NCC=C,non-mutagenic
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C,mutagenic
+CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C,non-mutagenic
+CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,mutagenic
+CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C,non-mutagenic
+OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O,mutagenic
+O=Nc1c(C)n(n(c1=O)c1ccccc1)C,mutagenic
+O=C(C1=C(C)OCCS1)Nc1ccccc1,non-mutagenic
+Nc1cccc(c1C)N,mutagenic
+[N-]=[N+]=NCC(C(=O)O)(N)C,mutagenic
+Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C,mutagenic
+COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC,mutagenic
+O=CC1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@@H]([C@@H]1CC2)CC[C@]3(C)O)C,non-mutagenic
+OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO,mutagenic
+[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3,mutagenic
+O=NN(COC(=O)C)C,mutagenic
+COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],mutagenic
+OC(=O)c1c(C(=O)O)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+O=C(c1cccc2c1nccc2)OCc1ccccc1,non-mutagenic
+CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,mutagenic
+C1=C[C@@H]2[C@H](C=C1)O2,mutagenic
+OC(=O)C(CC(=O)c1ccccc1N)N,non-mutagenic
+Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,non-mutagenic
+c1ccc2c(-c3ccc4c(c3C2)c2ccccc2cc4)c1,mutagenic
+Nc1ccc2c(c1)cccc2,mutagenic
+ONc1ccc2c(c1)cccc2,mutagenic
+BrC(C1=C(Cl)C(=O)OC1)Br,mutagenic
+COC(=O)c1ccc(cc1)O,non-mutagenic
+Cc1ccc(cc1)N(C(=O)C)O,non-mutagenic
+CCCCNCCCC,non-mutagenic
+OCCN(C(=O)OCC)N=O,mutagenic
+CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N,non-mutagenic
+Oc1ccc2c(c1)cccc2,non-mutagenic
+Brc1c(Br)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C,non-mutagenic
+OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,non-mutagenic
+CN(C(c1ccccc1)(c1ccccc1)N(C)C)C,non-mutagenic
+Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C,non-mutagenic
+Oc1ccc2c(c1)nccc2,non-mutagenic
+OC(=O)C(Oc1ccc(cc1)[C@H]1CCCc2c1cccc2)(C)C,non-mutagenic
+CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,mutagenic
+O=c1c2cccc3c2c2c(c1=O)cccc2cc3,non-mutagenic
+O=NN(CC(=O)C)C,mutagenic
+Cc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1,non-mutagenic
+[N-]=[N+]=NCCc1ccccc1,mutagenic
+Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],mutagenic
+CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C,mutagenic
+Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,non-mutagenic
+OCCOc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+O1CC1,mutagenic
+O=NN(Cc1ccc(cc1)Cl)C,mutagenic
+COP(=S)(OC)OC,non-mutagenic
+CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C,non-mutagenic
+O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O,mutagenic
+O=CC1=CC(C)C2C(C=C1C=O)CC(C2)(C)C,non-mutagenic
+Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-],mutagenic
+COc1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+CC(c1cccc(c1O)C(C)(C)C)(C)C,non-mutagenic
+COc1ccc(ccc1=O)[N+](=O)[O-],mutagenic
+C[C@@H]1O[C@H]1c1ccccc1,non-mutagenic
+c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,non-mutagenic
+CC(Cc1ccc(cc1)C(=O)C)C,non-mutagenic
+CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1,non-mutagenic
+Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O,mutagenic
+Nc1ccc2-c3c(Cc2c1)cc(cc3)N,mutagenic
+CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,non-mutagenic
+CCC(=O)N(c1ccc(cc1)c1ccccc1)O,mutagenic
+COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,mutagenic
+Nc1cnc2c(c1)c1ccccc1cc2,mutagenic
+CNc1ccc(cc1)O,mutagenic
+C/C=C\C=C/C=O,mutagenic
+O=C1C=Cc2c(C1=O)cccc2,mutagenic
+OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2,mutagenic
+CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O)CO)C)C,non-mutagenic
+S=c1scc(s1)c1ccccc1,non-mutagenic
+c1ccccc1,non-mutagenic
+CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,non-mutagenic
+Clc1cc(O)c(c(c1)Cl)Cl,non-mutagenic
+O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C,mutagenic
+CSc1ccc(cc1C)OP(=S)(OC)OC,non-mutagenic
+C=CCOC(=O)c1ccccc1N,non-mutagenic
+COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O,non-mutagenic
+C=C[C@H]1CCC=CC1,non-mutagenic
+C1CCC2C(C1)c1ccccc1C=C2,mutagenic
+Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O,mutagenic
+NC(=O)CN1C[C@@H](CC1=O)O,non-mutagenic
+OC(=O)CCCC(=O)O,non-mutagenic
+C=CCc1ccc(c(c1)OC)O,non-mutagenic
+Clc1cc2c(c3c1cccc3)ccc1c2cccc1,mutagenic
+CC(C=O)CC,non-mutagenic
+CCOP(=S)(SCSC(C)(C)C)OCC,non-mutagenic
+Cc1ccc(cc1C)S(=O)(=O)O,non-mutagenic
+CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1,mutagenic
+C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO,non-mutagenic
+Oc1ccccc1O,non-mutagenic
+Cl/C=C/CSCC(C(=O)O)N,non-mutagenic
+CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,mutagenic
+Brc1c2ccc3c(c2cc2c1cccc2)cccc3,mutagenic
+Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl,non-mutagenic
+O1CC1COc1ccc(cc1)Cc1ccccc1,mutagenic
+O=NN1CCC=CC1,mutagenic
+O=Nc1ccc(cc1C(C)(C)C)c1ccccc1,mutagenic
+O=N#Cc1cc(C)cc(c1)C#N=O,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1,mutagenic
+ClCc1c2ccccc2c(c2c1cccc2)Cl,mutagenic
+O=NN(C(=O)N)CCC[C@H](C(=O)O)N,mutagenic
+O=CN(c1cccc(c1)Cl)O,non-mutagenic
+C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2,non-mutagenic
+CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,mutagenic
+CCCCN(CC(c1ccc(cc1)O)O)N=O,non-mutagenic
+CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC,mutagenic
+CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C,non-mutagenic
+COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,mutagenic
+Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C,mutagenic
+CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,mutagenic
+CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC,non-mutagenic
+Nc1c2CCCCc2nc2c1cccc2,mutagenic
+C[n+]1cccc(c1)C(=O)O,non-mutagenic
+[O-][N+](=O)c1ccccc1c1ccccc1,non-mutagenic
+C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C,non-mutagenic
+OCC1OC(CC1O)n1c(O)nc2c1nc(N)nc2O,non-mutagenic
+N#Cc1cccc2c1nccc2,mutagenic
+O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+ClC(C(=O)C(Cl)(Cl)Cl)Cl,mutagenic
+O=NN(C(=O)N)CCC(=O)O,mutagenic
+OCc1ccc(cc1)OC,non-mutagenic
+Oc1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,mutagenic
+Brc1ccc(cc1)C(=O)/C=C/c1ccccc1,non-mutagenic
+Sc1ccc(cc1)[N+](=O)[O-],mutagenic
+N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N,mutagenic
+COc1ccc(cc1N)[N+](=O)[O-],mutagenic
+O[C@@H]1[C@@H](O)C[C@@](C[C@H]1O)(O)C(=O)O,non-mutagenic
+BrC(=C)C(=O)O,non-mutagenic
+CN1CC(O)c2c3C1Cc1ccccc1-c3c1c(c2)OCO1,mutagenic
+Nc1cc(N)c(cc1N=Nc1cccnc1)C,mutagenic
+CCCCOP(=O)(Oc1ccccc1)OCCCC,non-mutagenic
+OCCC(C)C,non-mutagenic
+Nc1ccc(cc1)N=Nc1ccccc1,mutagenic
+OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,mutagenic
+Nc1nc(N)c2c(n1)nc[nH]2,non-mutagenic
+N#Cc1ccccc1[N+](=O)[O-],non-mutagenic
+OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,non-mutagenic
+OC(=O)/C=C/c1ccccc1[N+](=O)[O-],non-mutagenic
+Nc1ccc(c2c1cccc2)S(=O)(=O)O,non-mutagenic
+CCOC(=O)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C,non-mutagenic
+CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC,non-mutagenic
+CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C,mutagenic
+C/C=C(/C=O)\Cl,mutagenic
+OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,non-mutagenic
+OC(=O)CCC(=O)CC(=O)C,non-mutagenic
+ClC(C1=C(Cl)C(=O)OC1)Cl,mutagenic
+O=C(C(=C)C)OCCCCOC(=O)C(=C)C,non-mutagenic
+CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,non-mutagenic
+CCN(c1ccc(cc1)C(=C1C=CC(=[N+](CC)CC)C=C1)c1ccccc1)CC,mutagenic
+NCCNCCN,non-mutagenic
+COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1,mutagenic
+c1ccc2c(c1)[nH]nn2,mutagenic
+CC(=O)/C=C\c1ccc2c(c1)OCO2,non-mutagenic
+O=NN(C(=O)c1n(C)cnc1N(C(=O)OC(C)(C)C)C)C,mutagenic
+Cc1ccc2c(c1)c1cc3ccccc3cc1cc2,mutagenic
+Fc1ccc(cc1)C(=O)/C=C/c1ccccc1,non-mutagenic
+O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,mutagenic
+COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,mutagenic
+C=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,non-mutagenic
+OCCc1ccccc1,non-mutagenic
+CCC=O,non-mutagenic
+O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2,mutagenic
+OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3,mutagenic
+ClCC[N+](C)(C)C,non-mutagenic
+COC(=O)c1ccccc1NC,non-mutagenic
+CCOc1cccc(c1)[N+](=O)[O-],non-mutagenic
+FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F,mutagenic
+CC(COC(=O)C(=C)C)O,non-mutagenic
+ONc1ccc2c(n1)n1cccc(c1n2)C,mutagenic
+COc1cc(C=O)c(cc1OC)OC,non-mutagenic
+COc1nsc2c1cccc2OCC1CO1,mutagenic
+Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,non-mutagenic
+OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4,mutagenic
+Cc1cscc1,non-mutagenic
+CN(C#N)C,non-mutagenic
+CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,non-mutagenic
+COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC,mutagenic
+CCOC1=CC(=O)C(=CC1=O)NC(=O)C,mutagenic
+BrC(C(Br)(Br)Br)Br,non-mutagenic
+CNC(=O)Nc1ccccc1,non-mutagenic
+Cc1cc(C)c(c(c1N)C)N,mutagenic
+CCNc1nc(NC(C)C)nc(n1)O,non-mutagenic
+C[C@H](CCl)O,mutagenic
+Nc1ccc2-c3c4c(-c2c1)cccc4ccc3,mutagenic
+[O-][N+](=O)CCO,mutagenic
+COc1ccc(c(c1)O)C(=O)c1ccccc1,non-mutagenic
+OC(=O)c1ccccc1C(=O)O,non-mutagenic
+CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCC=C2,mutagenic
+Nc1sc2c(-c3cccnc3CC2(C)C)n1,mutagenic
+CCCC[C@H](COC(=O)C=C)CC,non-mutagenic
+Oc1ccccc1/C=N/c1snc2c1cccc2,non-mutagenic
+CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,mutagenic
+Oc1cccc(c1)Nc1ccccc1,non-mutagenic
+CCN(C(=S)SCC(=C)Cl)CC,mutagenic
+Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O,non-mutagenic
+CCN(C#N)N=O,mutagenic
+OCOC(C)(C)C,non-mutagenic
+BrCC(COP(=O)(OCC(CBr)(Br)C)OCC(CBr)(Br)C)(Br)C,non-mutagenic
+CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N,mutagenic
+CCCCCCCC(=O)O,non-mutagenic
+Oc1ccc2c(c1)c1c(cc2)ccc2c1ccn2C,mutagenic
+CC(=O)OCc1c2ccccc2c(c2c1ccc1c2cccc1)C,mutagenic
+[O-][N+](=O)c1c(N)cccc1O,non-mutagenic
+c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,non-mutagenic
+c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,mutagenic
+O[C@H](COc1cccc(c1C)C)CNC(C)(C)C,non-mutagenic
+O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C,mutagenic
+OC1C2OC2c2c(C1O)c1cccnc1cc2,non-mutagenic
+CN(c1ccc(cc1)N(C)C)C,mutagenic
+CCCN(c1snc2c1cccc2)C(=O)CCCl,mutagenic
+ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,mutagenic
+[O-][N+](=O)c1cnc(s1)N,mutagenic
+[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1,mutagenic
+CCCCCCCCCCCCCCCCCCN,non-mutagenic
+[O-][N+](=O)c1cc(N)c(c(c1)S(=O)(=O)O)O,non-mutagenic
+c1ccc2c(c1)cc1c(c2[C@@H]2CO2)ccc2c1cccc2,mutagenic
+Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,non-mutagenic
+CCCCCCC=O,non-mutagenic
+COc1cc(cc(c1O)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@@H]1O)O)c1cccs1,mutagenic
+ClC(Br)(Cl)Cl,mutagenic
+CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl,non-mutagenic
+Oc1nc2c(C)cccc2nc1O,mutagenic
+[O-][N+](=O)c1cccc2c1nc1ccccc1n2,mutagenic
+[O-][N+](=O)c1cc(ccc1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+O=NN(Cc1ccc(cc1)Br)C,mutagenic
+CNc1ncnc(c1)Oc1ccc(cc1)N,mutagenic
+CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C,mutagenic
+CC(=O)Nc1ccc(cc1)Oc1ccccc1,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-],mutagenic
+COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O,non-mutagenic
+CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C,mutagenic
+CCCCCCCCCCCCCCCC(=O)O,non-mutagenic
+OC(=O)Cc1ccc(cc1)NC(=O)C,non-mutagenic
+COc1ccccc1O,non-mutagenic
+Cc1ccc2c(c1)nc1-c3ccccc3C(C(c1c2C)O)O,non-mutagenic
+COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1CCCC2)C,mutagenic
+O=C1CCCCCCCCCCCCCCO1,non-mutagenic
+OC[C@@H]1O[C@H](CN=[N+](C)[O-])[C@H]([C@@H]([C@H]1O)O)O,non-mutagenic
+ClCC=C,mutagenic
+NC(C(=O)O)CSC(C(F)F)(F)F,non-mutagenic
+C/C=C/c1cccc(c1OC)OC,mutagenic
+[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,mutagenic
+NC(=O)c1ccccc1,non-mutagenic
+CCCCN(CCCC)CCCC,non-mutagenic
+Oc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,mutagenic
+c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4,non-mutagenic
+CN(CCNC(=O)c1cccc2c1nc1ccccc1n2)C,mutagenic
+ClC[C@@]12[C@H](Cl)[C@@H]([C@H]([C@]2(CCl)C(Cl)Cl)CC1(Cl)Cl)Cl,mutagenic
+Oc1ccc2c(c1)nc([nH]2)N,mutagenic
+CCC/C=C(\C=O)/CC,non-mutagenic
+Nc1cccc(n1)N,mutagenic
+Cc1cc(ccc1N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O,non-mutagenic
+[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1,mutagenic
+C/C(=C\C=O)/Cl,mutagenic
+CC(=O)NCc1onc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-],mutagenic
+Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl,non-mutagenic
+[O-][N+](=O)c1cccc2c1n[nH]c2,mutagenic
+ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl,mutagenic
+[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)c1ccccc1,mutagenic
+CCCCCN,non-mutagenic
+CC/C=C/1\OC(=O)c2c1cccc2,mutagenic
+CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C,mutagenic
+COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C,mutagenic
+CCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)C,non-mutagenic
+O=C1C=CC(=N#N)C=C1,mutagenic
+OC(=O)c1ccc(c(c1)C)[N+](=O)[O-],mutagenic
+C=CCOC[C@H]1CO1,mutagenic
+CC[C@H](OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+OC1C(O)C2OC2c2c1ccc1c2c2ccccc2cc1,mutagenic
+CCCCOCC(=O)O,non-mutagenic
+CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C,non-mutagenic
+COc1ccc2c(c1)C1CCCCC1C=C2,mutagenic
+Cc1ccccc1C,non-mutagenic
+Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O,non-mutagenic
+CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,non-mutagenic
+CC(=O)C(=C)C,non-mutagenic
+CCOc1ccc(cc1)NC(=O)C[C@H](O)C,mutagenic
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,mutagenic
+ICC[C@@H]1OC[C@H](O1)CO,mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1,mutagenic
+CC(CCOC(=O)CC(C)C)C,non-mutagenic
+ClCc1ccncc1,non-mutagenic
+COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O,mutagenic
+Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C,non-mutagenic
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+ClC([N+](=O)[O-])(Cl)Cl,mutagenic
+Brc1ccc2c(c1)C1OC1C1C2CCCC1,non-mutagenic
+CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C,non-mutagenic
+O=Cc1ccc(o1)[N+](=O)[O-],mutagenic
+OCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+Oc1ccc(c(c1)C)C,non-mutagenic
+O=CC1=CCCC2(C1(C=O)C2)C,mutagenic
+CSc1ccc(cc1)Cl,non-mutagenic
+ONc1ccc(cc1)C(=O)C,mutagenic
+OC(=O)c1cc(O)c(c(c1)O)O,non-mutagenic
+C=CCN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1,mutagenic
+CCC(COC(=O)CCCCC(=O)O)CCC(O)C,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)N)N,mutagenic
+OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,mutagenic
+Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,mutagenic
+Oc1cccc2c1C(=O)c1c(C2=O)cccc1O,mutagenic
+OCCCCCCCCCCCCCCCCCC(=O)O,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2,mutagenic
+CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C,non-mutagenic
+O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F,mutagenic
+COc1c(O)c2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,mutagenic
+Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,mutagenic
+N#CC(N=NC(C#N)(C)C)(C)C,non-mutagenic
+C=CC(=O)NCCC[N+](C)(C)C,non-mutagenic
+OC(=O)C[N+](C)(C)C,non-mutagenic
+OCCNCCO,non-mutagenic
+Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O,non-mutagenic
+Nc1cc([N+](=O)[O-])c(cc1Cl)N,mutagenic
+COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC,mutagenic
+O=C1OCCN1/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl,non-mutagenic
+CCCCOCC=O,non-mutagenic
+CCCC[C@H](COC(=O)/C=C/c1ccc(cc1)OC)CC,non-mutagenic
+CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,non-mutagenic
+CCCCOC(=O)c1ccc(cc1)O,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1[N+](=O)[O-],mutagenic
+O/N=C(/c1ccccc1)\N,mutagenic
+Clc1cc(N)c(c(c1)C(=O)O)Cl,mutagenic
+CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,mutagenic
+CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,non-mutagenic
+Nc1ccc(cc1)N=Nc1cccc(c1N)N,mutagenic
+CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@@H]2O)C[C@](C(=O)O)(O)C,non-mutagenic
+OC(=O)C(Oc1ccc(cc1)[C@@H]1CC1(Cl)Cl)(C)C,non-mutagenic
+O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N,non-mutagenic
+CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+Oc1cnnc(n1)O,mutagenic
+C=Cc1ccccc1C=C,non-mutagenic
+Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O,non-mutagenic
+O=C(C(=C)C)OCCOC(=O)C(=C)C,non-mutagenic
+CCCCCCCCCCCC(=O)O,non-mutagenic
+Nc1ccc(cc1)c1ccccc1C,mutagenic
+OC(=O)C(Br)(Br)Br,mutagenic
+CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O,mutagenic
+Ic1cc2cccnc2c(c1)C(=O)O,non-mutagenic
+ClC([C@H]1OC1)(Cl)Cl,mutagenic
+O=S(=O)(N1C2C1c1ccccc1-c1c2cccc1)Cc1ccccc1,mutagenic
+OC1CCCc2c1c([N+](=O)[O-])c1c3c2ccc2c3c(cc1)ccc2,non-mutagenic
+OCc1c(CO)cnc(c1O)C,non-mutagenic
+CC(CCOS(=O)(=O)C)C,mutagenic
+BrC(c1ccccc1)C(=O)NCc1ccccc1,non-mutagenic
+ClC(=O)c1c(Cl)cccc1Cl,mutagenic
+O=C1C=C(N)c2c(C1=O)cccc2,mutagenic
+Cc1cc2ccccc2c(c1)[N+](=O)[O-],mutagenic
+COS(=O)(=O)F,mutagenic
+Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1,non-mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1ncnc2N,non-mutagenic
+ClCC(Cl)(Cl)Cl,non-mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-],mutagenic
+CC(=C)C=O,mutagenic
+c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2,mutagenic
+Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,mutagenic
+Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,non-mutagenic
+CC[C@H](c1ccccc1O)C,non-mutagenic
+c1ccc(cc1)Cc1ccccc1OCC1CO1,mutagenic
+CC[n+]1c2ccccc2nc2c1cccc2,mutagenic
+O=CC1=C2C=C(C)OC=C2[C@H]([C@@](C1=O)(C)O)O,mutagenic
+Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1,mutagenic
+[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-],mutagenic
+CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,mutagenic
+Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl,non-mutagenic
+OCC(C(C(C(C1SCC(N1N=O)C(=O)O)O)O)O)O,non-mutagenic
+CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC,non-mutagenic
+[O-][N+](=O)c1cc(ccc1Cl)C(=O)O,mutagenic
+Clc1cccc(c1NC1=NCCN1)Cl,non-mutagenic
+N#CCCC#N,non-mutagenic
+OC(=O)CN=N#N,non-mutagenic
+C=COCC(F)(F)F,mutagenic
+[O-][N+](=O)c1ccc(cc1)Nc1[nH]cnc2-c1ncn2,non-mutagenic
+OC(=O)C[C@@H](C(=O)O)Cl,non-mutagenic
+Oc1ccc(cc1)C(=O)/C=C/c1ccccc1,non-mutagenic
+Clc1ccccn1,mutagenic
+OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C,non-mutagenic
+COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1,mutagenic
+C[C@H](OC(=O)C)CN(C[C@@H](OC(=O)C)C)N=O,mutagenic
+Oc1cc2ccc3c4c2c(n1)ccc4ccc3,mutagenic
+[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-],mutagenic
+C[Si](N[Si](C)(C)C)(C)C,non-mutagenic
+Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,mutagenic
+ClCc1cnc(nc1Cl)Cl,mutagenic
+COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N,mutagenic
+c1ccc(cc1)c1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-],mutagenic
+OC1C(O)c2cc3c(cc2-c2c1cccc2)ccc1c3cccc1,mutagenic
+CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O,mutagenic
+N1CCNCC1,non-mutagenic
+O=C1C=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,mutagenic
+Cc1ccc2c(c1)cccc2[N+](=O)[O-],mutagenic
+O1CCOCCOCCOCCOCC1,non-mutagenic
+C=CCc1ccccc1OCC(CNC(C)C)O,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1,mutagenic
+CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC,mutagenic
+OC/C=C(/CCC=C(C)C)\C,non-mutagenic
+Clc1ccc(c(c1)[N+](=O)[O-])Cl,mutagenic
+Nc1cccc2c1-c1ccccc1C2,mutagenic
+OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C,non-mutagenic
+OCCCNP(=O)(N(CCCl)CCCl)O,mutagenic
+OCC(Cl)(Cl)Cl,mutagenic
+CCCCNc1snc2c1cccc2,non-mutagenic
+O=CNc1ccccc1,non-mutagenic
+CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC,mutagenic
+CC(C1=CC(=O)C(=CC1=O)C)C,non-mutagenic
+OC1OC(=O)C(=C1Cl)Cl,mutagenic
+Fc1ccc2c(c1)cccn2,mutagenic
+C=Cc1ccc(cc1)[N+](=O)[O-],mutagenic
+COC(=O)c1occ(c1c1ccccc1)c1ccccc1,non-mutagenic
+CN=[N+](C)[O-],mutagenic
+CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,non-mutagenic
+CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl,mutagenic
+O1C2C1c1cscc1-c1c2csc1,mutagenic
+CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2nccc1,mutagenic
+c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,mutagenic
+Oc1cccc2c1C(=O)c1c(C2)cccc1O,non-mutagenic
+Nc1cccc2c1c(N)ccc2,mutagenic
+CC(=O)c1cccn1[N+](=O)[O-],mutagenic
+SCc1ccccc1,non-mutagenic
+Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-],mutagenic
+Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,mutagenic
+CC(=O)Nc1ccc(cc1)C,mutagenic
+Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,mutagenic
+Br/C=C/c1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,non-mutagenic
+N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+OCC1C=CC(C1)n1cnc2c1nc(N)nc2O,non-mutagenic
+COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C,mutagenic
+C=CC(=O)OC(C)(C)C,non-mutagenic
+Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)NC1CCCCC1,non-mutagenic
+CCCC[C@@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1,mutagenic
+BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,mutagenic
+CCc1nc2c(nc1CC)ccc(c2C)NC,mutagenic
+O=C(C(Br)(C)C)NCc1ccccc1,non-mutagenic
+COP(=O)OC,mutagenic
+NC(=O)NO,mutagenic
+CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C,non-mutagenic
+[O-][N+](=O)c1n(C)cnc1c1ccccc1,mutagenic
+CNc1ccc2c(c1)c1cc(O)ccc1cc2,mutagenic
+BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],mutagenic
+CCN(c1ccc2c(c1)oc(=O)cc2C)CC,non-mutagenic
+Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O,mutagenic
+Oc1cc(Cl)cc(c1)Cl,non-mutagenic
+ClCc1c2ccccc2cc2c1cccc2,mutagenic
+CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)(C)O,non-mutagenic
+CCCCBr,mutagenic
+Cc1cc(C)c(cc1C)C,non-mutagenic
+Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1,mutagenic
+CCc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+COc1ccc(cc1)[Se]c1ccc(cc1)OC,mutagenic
+c1cc2[C@@H]3N[C@@H]3c3c2c(c1)ccc3,mutagenic
+O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1,non-mutagenic
+Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1,non-mutagenic
+c1cccs1,non-mutagenic
+CC(F)(F)F,non-mutagenic
+CCCCOB(OCCCC)OCCCC,non-mutagenic
+O=C1CCCCCCCCCCCC(=O)OCCO1,non-mutagenic
+[O-][N+](=O)NC(=N)N(N=O)CCC,mutagenic
+OC=O,non-mutagenic
+OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O,mutagenic
+Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,mutagenic
+CBr,mutagenic
+OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,non-mutagenic
+ClCCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,non-mutagenic
+CCCC=O,non-mutagenic
+CCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCC,mutagenic
+Cc1ccc2c(c1)ccc(c2)[N+](=O)[O-],mutagenic
+[O-][n+]1ccc(cc1)[N+](=O)[O-],mutagenic
+ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,non-mutagenic
+n1ccc2c(c1)cc1c(c2)c2ccccc2cc1,mutagenic
+ClNc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1,mutagenic
+Cc1ccc(c2c1c1ccccc1[nH]2)C,mutagenic
+Cc1cc2ncccc2c2c1n(C)cn2,non-mutagenic
+C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,mutagenic
+CC(CNc1snc2c1cccc2)C,non-mutagenic
+[O-][N+](=O)c1ccc2c(-c3ccccc3C2=O)c1,mutagenic
+Nc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C,mutagenic
+BrCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C#N,mutagenic
+Cc1cc(C)c2c(c1)ccc1c2cccc1,mutagenic
+OC(=O)c1ccc(cc1N)[N+](=O)[O-],mutagenic
+CC(C(O)C)O,non-mutagenic
+CCC1(OCCc2c1[nH]c1c2cccc1C)CC(=O)O,non-mutagenic
+Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1ccc(cc1)S(=O)(=O)O,mutagenic
+[O-][N+]1(C)CCC(=CC1)c1ccccc1,non-mutagenic
+CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C,mutagenic
+COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2,non-mutagenic
+CNc1c(C)cc2c(c1N)cccn2,non-mutagenic
+COc1nncc2c1cccc2,non-mutagenic
+CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,non-mutagenic
+Clc1ccc(c(c1)C(=O)O)O,non-mutagenic
+O=NN1C[C@H](C)C(=O)NC1=O,mutagenic
+ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,mutagenic
+CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C,non-mutagenic
+COc1ccc(cc1)[N+](=O)[O-],mutagenic
+c1cc2C=Cc3c2c(c1)cc1c3ccc2c1C=C[C@@H]1[C@H]2O1,mutagenic
+O=C1CCCc2c1ccc1c2ccc2c1cccc2,mutagenic
+Nc1cccc(c1)N,mutagenic
+O=NN1CCN(CC1)N=O,mutagenic
+C[N+](Cc1ccccc1)(C)C,non-mutagenic
+O=C=Nc1cccc2c1cccc2N=C=O,non-mutagenic
+CCCCCCCCCCCCS,non-mutagenic
+COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3,mutagenic
+S1CCSCC1,mutagenic
+O=C([C@@H]1OC1(C(=O)N)C(=O)N)c1ccccc1,mutagenic
+CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,mutagenic
+Nc1ccc(cc1C)Cc1ccc(c(c1)C)N,mutagenic
+O=CC(Cl)(Cl)Cl,mutagenic
+CCCCCC/C=C\CCCCCCOC(=O)C,non-mutagenic
+Oc1ccc2c(c1)cccc2S(=O)(=O)O,non-mutagenic
+CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,non-mutagenic
+CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,non-mutagenic
+CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC,mutagenic
+Nc1ccc2c(c1)cccn2,non-mutagenic
+OC(=S)c1ccccc1,non-mutagenic
+CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC,mutagenic
+COC(CCOC(=O)C)C,non-mutagenic
+OCC(C(C(C(C(=O)O)O)O)O)O,non-mutagenic
+CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)O)cccc2,mutagenic
+OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+O=c1[nH]c(=O)[nH]c(=O)[nH]1,non-mutagenic
+Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C,non-mutagenic
+O=NN1CCC[C@@H](C1)O,mutagenic
+ClCC(=O)c1ccc(cc1Cl)Cl,mutagenic
+[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,mutagenic
+[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,non-mutagenic
+Nc1ccc2c3c1-c1ccccc1-c3ccc2,mutagenic
+CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C,mutagenic
+BrCC(C(OP(=O)(OC(C(CBr)Br)C)OC(C(CBr)Br)C)C)Br,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3,mutagenic
+O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2,mutagenic
+ON1c2ccccc2C(=O)C1(C)c1ccccc1,non-mutagenic
+c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1,mutagenic
+COc1cc(OC)c2c(c1)OC1C2C=CO1,mutagenic
+BrCC(Br)(Br)Br,mutagenic
+C[n+]1cccc2c1C=C[C@@H]1[C@H]2O1,mutagenic
+CNN=NC,mutagenic
+N#N=Nc1nc2c(n1C)c(C)cc1c2cccn1,mutagenic
+COC(=O)C1=C(C)N=C(C(=C(OCCc2ccc(cc2)N2CCN(CC2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])C,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,mutagenic
+O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3,mutagenic
+Cc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,mutagenic
+CN(C(=S)N(C)C)C,non-mutagenic
+CCCCCCCCCCCCCCN(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)C,mutagenic
+C=C=O,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-],non-mutagenic
+C=Cc1ccccc1Cl,non-mutagenic
+BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4,mutagenic
+ClCCc1cn(C2CC(C(O2)CO)O)c(=O)nc1N,non-mutagenic
+NC(=S(=O)=O)N,mutagenic
+Fc1cnc2c(c1)ccc1c2cc(F)cn1,non-mutagenic
+O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C,non-mutagenic
+OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)O)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,non-mutagenic
+Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+O=C1C=CC(=O)c2c1c(O)c(c(c2O)Cl)Cl,mutagenic
+OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C,non-mutagenic
+O=CN(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)O,mutagenic
+Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+Fc1cnc2c(c1)cccc2,non-mutagenic
+[O-][N+](=O)c1c(C)cccc1C(=O)O,mutagenic
+O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1,mutagenic
+CCOP(=S)(OP(=S)(OCC)OCC)OCC,mutagenic
+O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N,non-mutagenic
+O[C@H]1[C@H](O)c2nc3ccc4c(c3cc2-c2c1cccc2)cccc4,non-mutagenic
+CC(CN(CC(C)C)CC(C)C)C,non-mutagenic
+[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,mutagenic
+BrCc1ccc(cc1)Br,non-mutagenic
+O=Cc1c(Cl)cccc1Cl,non-mutagenic
+CNc1nc2c(n1C)ccc1c2cccn1,mutagenic
+ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl,non-mutagenic
+NCCN,mutagenic
+Nc1sc2c(n1)C1CCCNC1CC2,non-mutagenic
+O[C@@H]([C@@H](C(=O)O)O)C(=O)O,non-mutagenic
+OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,mutagenic
+c1scc(n1)c1nc2c([nH]1)cccc2,mutagenic
+c1scc(n1)c1nc2c([nH]1)cccc2,non-mutagenic
+CCCCOc1ccc(cc1)CC(=O)NO,mutagenic
+[O-][N+](=O)c1nc2c([nH]1)cccc2,mutagenic
+Nc1ccc2c(n1)n1cccc(c1n2)C,mutagenic
+Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])N,mutagenic
+[O-][N+](=O)c1ccc2c(c1)cc(c1c2cc(cc1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+NC(=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+Cc1ccc2c(c1)ccc(=O)o2,non-mutagenic
+OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C,non-mutagenic
+ONc1ccccc1,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O,mutagenic
+ONc1ccc(cc1)C,mutagenic
+COc1ccccc1[N+](=O)[O-],mutagenic
+Oc1nncc2c1cccc2,non-mutagenic
+Cc1cc(C)c(c(c1)C)N,mutagenic
+CC(C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1,mutagenic
+O=C1COC(=C1O)C,mutagenic
+[O-][N+](=O)[C@@H](CC)Cl,mutagenic
+COC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC)N,mutagenic
+[O-][N+](=O)c1ccc(o1)CNCCO,mutagenic
+COc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,mutagenic
+Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O,non-mutagenic
+COc1cc(CCC(=O)C)ccc1O,non-mutagenic
+CN[C@@H]([C@H](c1ccccc1)O)C,non-mutagenic
+NCCc1ccc(c(c1)O)O,mutagenic
+CCCC/C=C/C=O,mutagenic
+COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1,mutagenic
+CC1=CC(O)C2CC1C2(C)C,non-mutagenic
+ICCc1ccc(cc1)OCc1ccccc1,mutagenic
+CCOC(=O)c1[nH]c2c(c1/N=C/c1cc(OC)c(c(c1)OC)OC)cccc2,mutagenic
+O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],mutagenic
+C=CC(=O)N1CCN(CC1)c1ccccc1,non-mutagenic
+CC(=O)c1ccc(s1)[N+](=O)[O-],mutagenic
+n1ccncc1,non-mutagenic
+CC1c2ccccc2-c2c1cccc2,mutagenic
+CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,non-mutagenic
+COC=C,non-mutagenic
+OC1C(OC(C(C1O)O)COC1OCC(C(C1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,non-mutagenic
+ClC(C(=O)O)Cl,mutagenic
+O=C1c2ccccc2-c2c3c1cccc3ccc2,mutagenic
+BrC(C(Br)C)COP(=O)(OCC(C(Br)C)Br)OCC(C(Br)C)Br,mutagenic
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,non-mutagenic
+[O-][N+](=O)c1ccccc1S(=O)(=O)O,non-mutagenic
+CCCCCCC(=O)OCC,non-mutagenic
+CC(OC(Cl)(C)C)(Cl)C,mutagenic
+CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-],non-mutagenic
+Oc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,mutagenic
+O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-],mutagenic
+CC(=C)C(=O)OC[C@H]1CO1,mutagenic
+Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C,mutagenic
+COC(=O)C(NC(=O)C)CSCC(c1ccccc1)Br,non-mutagenic
+Cc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,mutagenic
+ClCC(=O)c1ccc(cc1)NC(=O)C,mutagenic
+OCNC(=O)CCl,non-mutagenic
+ClCc1ccc(cc1)c1nc2-c(c1)c([nH]cn2)N[C@@H](c1ccccc1)C,mutagenic
+O=CC1=CC2(O)CC(CC2C(C=C1C=O)C)(C)C,mutagenic
+COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O,non-mutagenic
+c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4,mutagenic
+OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O,mutagenic
+OCCI,mutagenic
+C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,non-mutagenic
+Clc1ccc(cc1)S(=O)O,non-mutagenic
+O=C1NC(=O)NC1(c1ccccc1)c1ccccc1,non-mutagenic
+Oc1ccccc1c1nc2c(o1)cccc2,non-mutagenic
+ClCCC(=O)N(c1snc2c1cccc2)CC(C)C,non-mutagenic
+O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O,mutagenic
+ClCC(=O)OC(P(=O)(OC)OC)C(Cl)(Cl)Cl,non-mutagenic
+[O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F,non-mutagenic
+CCCCN(CCC(=O)O)N=O,mutagenic
+Clc1ccc2c(c1)oc1c2cccc1,mutagenic
+COc1cc(OC)c(cc1C1OC1C)OC,mutagenic
+NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+COc1c2OCOc2cc2c1nc1occc1c2OC,mutagenic
+Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,mutagenic
+OS(=O)(=O)c1ccc2c(c1)c(N=Nc1ccc(c(c1)C(=O)O)O)ccc2N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,mutagenic
+[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+CC(=O)N(c1ccc(cc1)[N+](=O)[O-])O,mutagenic
+CCCCCCCCCC(=O)O,non-mutagenic
+NC(C(=O)O)CSC(C(Cl)F)(F)F,non-mutagenic
+COc1c2ccc(=O)oc2c(c2c1cco2)OC,non-mutagenic
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,non-mutagenic
+NC(C(=O)OC(C)(C)C)CN=N#N,mutagenic
+CCCCOC(=O)COc1ccc(cc1Cl)Cl,non-mutagenic
+Nc1ccc(c(c1Cl)Cl)Cl,non-mutagenic
+Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3,mutagenic
+C/C=C\C=C,non-mutagenic
+Clc1cccc2c1nccc2,mutagenic
+OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO,mutagenic
+CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C,non-mutagenic
+CC[C@]1(OCCc2c1[nH]c1c2ccc(c1CC)O)CC(=O)O,mutagenic
+O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2C(=O)C)C)C,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C,mutagenic
+Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C,mutagenic
+CC[N+](=C1C=CC(=C(c2ccc(cc2)S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,mutagenic
+Nc1cc2cccc3-c4c(-c(c1)c23)cccc4,mutagenic
+Cc1c2cc(C)c3c(c2nc2c1cccc2)cccc3,mutagenic
+O=C/C(=C(/C(=O)O)\Br)/Br,mutagenic
+O=C1CSC(=S)N1,non-mutagenic
+N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1,non-mutagenic
+BrCC=C,mutagenic
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,non-mutagenic
+[O-][N+](=O)c1ccc(o1)c1cscn1,mutagenic
+NC(=N)NN=C(/C=C\c1ccc(o1)[N+](=O)[O-])/C=C\c1ccc(o1)[N+](=O)[O-],mutagenic
+O=S1OC[C@H]2[C@H](CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,non-mutagenic
+Clc1ccc(c(c1)Cl)Cl,non-mutagenic
+N#C[C@@H]1COCCN1[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,non-mutagenic
+O=NN(Cc1cccc(c1)OC)C,mutagenic
+[C-]#[O+],non-mutagenic
+CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl,mutagenic
+Cc1cc(C)cc(c1)N,mutagenic
+Oc1c(Cl)cc(c(c1Cl)Cl)Cl,non-mutagenic
+CC(=O)Oc1cccc2c1nccc2,non-mutagenic
+Fc1cc(F)c2c(c1)nccc2,mutagenic
+CCCCCCCCCCOC(=O)C(=C)C,non-mutagenic
+O=C(c1ccccc1)C(=O)C,non-mutagenic
+Cc1ccc2c(c1)c(C)c1c(c2)cccc1,mutagenic
+OCC1OC(CC1O)n1cnc2c1ncnc2N,non-mutagenic
+CC(S)C,non-mutagenic
+Clc1cccc2c1cc1ccccc1c2,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3,mutagenic
+CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O,mutagenic
+Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O,non-mutagenic
+CC(=O)N(c1ccc(c(c1)Cl)Cl)O,non-mutagenic
+OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1,mutagenic
+ClC(c1ccccc1)C(=O)NCc1ccccc1,mutagenic
+O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O,non-mutagenic
+Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl,non-mutagenic
+OCC1OC(CC1O)n1cc(C=O)c(=O)[nH]c1=O,non-mutagenic
+O1C(C1c1ccccc1)c1ccccc1,non-mutagenic
+OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,non-mutagenic
+OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2,mutagenic
+Cc1nccc2c1[nH]c1c2cccc1,mutagenic
+O=NN1C(Cc2c(C1C)[nH]c1c2cc(cc1)[N+](=O)[O-])C(=O)OC,mutagenic
+CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC[N+](C)(C)C,mutagenic
+COc1ccc2c(c1)oc(=O)cc2CBr,non-mutagenic
+Nc1ccc2c(c1)nc1c(n2)cc(cc1)N,mutagenic
+Nc1ccc2-c3c(Cc2c1C(C)(C)C)cccc3,non-mutagenic
+c1ccc2c(c1)cccc2,non-mutagenic
+COc1ccc(cc1)O,non-mutagenic
+Oc1ccc2c(c1)c1c(cc2)ccc2c1CCN2C,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2,mutagenic
+C[C@H](CNC[C@H](O)C)O,non-mutagenic
+c1ccc2c(c1)[nH]cn2,non-mutagenic
+OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CCC(=O)O,non-mutagenic
+COP(=O)(SC)OC,non-mutagenic
+CCc1ccnc2c1cccc2,non-mutagenic
+CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C,non-mutagenic
+[O-][N+](=O)[CH-]CCC,non-mutagenic
+Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O,non-mutagenic
+CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,mutagenic
+OC(=O)/C=C/c1ccc(cc1)N,non-mutagenic
+ClCc1ccc(cc1)F,non-mutagenic
+Cc1ccc(c(c1)C)C,non-mutagenic
+CCOCC(=O)O,non-mutagenic
+ONc1ccc(cc1)Oc1ccccc1,mutagenic
+NC(C(=O)O)Cc1ccccc1,non-mutagenic
+Nc1ccc(cc1N)c1ccc(c(c1)N)N,mutagenic
+Cc1cc2c(O)cccc2c2c1cc1ccccc1c2,mutagenic
+COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2,non-mutagenic
+CCCC(=O)OCC,non-mutagenic
+OC1CCC2(C(C1)CCC1C2CC(=O)C2(C1CCC2C(CCC(=O)O)C)C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1C=Cc3ccc2,mutagenic
+C=CC(=O)OCC(COC(=O)C=C)(C)C,non-mutagenic
+O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3,mutagenic
+Oc1cccc(c1C)O,non-mutagenic
+Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,mutagenic
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,mutagenic
+C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C,non-mutagenic
+CC(OS(=O)(=O)c1ccc(cc1)C)C,mutagenic
+Nc1cccc2c1nc1c(N)cccc1n2,non-mutagenic
+CN(CC[C@H](c1ccccn1)c1ccccc1)C,non-mutagenic
+Clc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCc1cnccn1,non-mutagenic
+Nc1scc(n1)c1scc(c1)[N+](=O)[O-],mutagenic
+ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,mutagenic
+O=Cc1ccc(cc1)N,non-mutagenic
+OS(=O)(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,mutagenic
+Oc1ccc(c2c1C(=O)c1c(Cl)ccc(c1C2=O)O)Cl,mutagenic
+OS(=O)(=O)ONNCCc1ccccc1,mutagenic
+OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CNc1ccc2c(c1C)nc(cn2)C,mutagenic
+CC(=O)Nc1cccc2c1cccn2,non-mutagenic
+OC(=O)CC(C(=O)O)O,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2nc2ccc(cc2c1C)C,mutagenic
+C1CN=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=NCCN1,mutagenic
+COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2,mutagenic
+CCOc1cccc2c1nccc2,non-mutagenic
+O=C(c1ccccc1)/C=C/c1ccccc1,non-mutagenic
+CCOC(=O)CCl,non-mutagenic
+C#CCOCC[n+]1ccccc1/C=N/O,non-mutagenic
+O=C1C=C(C)C(=O)C(=C1)C,non-mutagenic
+ClCCN(CCCl)CCCl,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1[nH]2,mutagenic
+NC(C(=O)O)CN=N#N,mutagenic
+Oc1ccc2c(c1)nc(n2C)N,non-mutagenic
+CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,mutagenic
+OCCn1c(CO)ncc1[N+](=O)[O-],mutagenic
+OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C,non-mutagenic
+CCN=NC(OO)(C)C,non-mutagenic
+COC(=O)C,non-mutagenic
+ClCC(Cl)Cl,non-mutagenic
+O=CC1=CC(C)C2C(C(C1C=O)O)CC(C2)(C)C,non-mutagenic
+[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C,non-mutagenic
+CC(=O)NN,mutagenic
+Nc1ccc(c(c1)O)C,mutagenic
+CCCCOC(=O)c1cccc2c1nccc2,non-mutagenic
+COc1ccc2c(c1)[nH]c1c2ccnc1C,mutagenic
+OCC1OC(OC23CC(C(=O)C3C(C3(C(=C2)C)CC3)(C)O)C)C(C(C1O)O)O,mutagenic
+[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1,non-mutagenic
+[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O,non-mutagenic
+CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)n[nH]c2,mutagenic
+O=C(C(=C)C)OCCCCCOC(=O)C(=C)C,non-mutagenic
+Cc1cc2ccccc2c(c1)C,non-mutagenic
+CCCCCCCCCCCC[C@H]1CO1,non-mutagenic
+Cc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+OC1C2OC2c2c(C1O)ccc1c2nc2ccc3c(c2c1)cccc3,mutagenic
+Cc1ccc(cc1N=Nc1cc(N)ccc1C)N,mutagenic
+OC(=O)c1ccc(c(c1)Cl)Cl,non-mutagenic
+Cc1ncc2c(n1)CCC2,non-mutagenic
+CCCCON(C(=O)c1ccc2c(c1)cccc2)OC(=O)C,mutagenic
+CN(C#N)N=O,mutagenic
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,non-mutagenic
+c1ccc2c(c1)occ2,non-mutagenic
+CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC,mutagenic
+C1N2CN3CN1CN(C2)C3,mutagenic
+[O-][N@@+]1(C)CCC[C@@H]1c1cccnc1,non-mutagenic
+Nc1ccc(cc1)C(=O)N,non-mutagenic
+Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+COc1ccc(cc1)C1OC1C,mutagenic
+Nc1ccc(cc1)CCc1ccc(cc1)N,mutagenic
+c1ccc2c(c1)c1ccc3c(c1cc2)cccc3,mutagenic
+[O-][N+](=O)c1cccc2c1csn2,mutagenic
+C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,non-mutagenic
+Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N,non-mutagenic
+[O-][N+](=O)C1=Cc2c3c1cccc3ccc2,mutagenic
+CC(OC(=O)C)C,non-mutagenic
+O=CNc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],mutagenic
+COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],mutagenic
+OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,non-mutagenic
+CCN(c1ccc(cc1)N=Nc1cccnc1)CC,non-mutagenic
+COCCOC(=O)C,mutagenic
+COCCOCO/N=C\1/C(C)CC(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C(=O)OC(C(C(C1C)O)(C)O)CC)C,non-mutagenic
+OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)cc(cc2O)C)C(=O)C5C1O)cc(cc4O)C,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)cccn2,mutagenic
+Fc1cc2cccnc2c2c1nccc2,mutagenic
+CCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCC,mutagenic
+Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],mutagenic
+O=C(Nc1ccc(c(c1)Cl)Cl)CCC(=O)O,non-mutagenic
+CC(=C)C(=O)O,non-mutagenic
+CN(c1ccc(cc1)N=Nc1cccc2c1cccc2)C,mutagenic
+Cc1cc(ccc1N=Nc1ccccc1)N(C)C,mutagenic
+Clc1ccc2c(c1)c(N)c1c(n2)cccc1,mutagenic
+CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,mutagenic
+CCC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,mutagenic
+BrC[C@H](COP(=O)(OC[C@@H](CBr)Br)OC[C@@H](CBr)Br)Br,mutagenic
+OC1C=Cc2c(C1O)cc1-c3ccccc3-c3c1c2cc1ccccc31,mutagenic
+CC(=O)N(c1ccc(cc1)c1ccccc1)O,mutagenic
+O=CC1=CC2CC(CC2C23C1(C2)C(O)OC3=O)(C)C,mutagenic
+[O-][N+](=O)c1ccc(cc1)[C@]1(C)OC1,mutagenic
+CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N,mutagenic
+CCCCCCC(C(=O)OC[C@@H]1CO1)(C)C,mutagenic
+FC(=C(F)F)F,non-mutagenic
+[O-][N+](=O)[C@@H](CO)C,non-mutagenic
+CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC,mutagenic
+C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C,non-mutagenic
+OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1,mutagenic
+COC(=O)[C@@]12O[C@@]2(CC)[C@@H](OC1=O)C,mutagenic
+CCCCCCOC[C@H]1CO1,mutagenic
+ClCCN(C(=O)NCCS(=O)(=O)N(C)C)N=O,mutagenic
+OCC1OC(C(C1O)O)(CO)OC1OC(CO)C(C(C1O)O)O,non-mutagenic
+CCCCCCCCC/C=C/C[C@H]1CC(=O)OC1=O,non-mutagenic
+CC1C=Cc2c1c1c(cc2)ccc2c1cccc2,non-mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],mutagenic
+OC1C(O)C2OC32c2c1cccc2-c1c3cc2c(c1)cccc2,mutagenic
+COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)[N+](=O)[O-],mutagenic
+C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C,non-mutagenic
+OC1C(OCC(C1O)O)Nc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+O=C(c1ccccc1)OCc1ccccc1[N+](=O)[O-],non-mutagenic
+OC(=O)/C=C/Cl,mutagenic
+O=NN(c1ccccc1)COC(=O)C,mutagenic
+Cn1cccc1,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2S,mutagenic
+[O-][N+](=O)c1ccc2-c3cc4CCCCc4cc3CCc2c1,mutagenic
+O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+Nc1ccccc1S,mutagenic
+Cc1ccc(c(c1)S(=O)(=O)O)N,non-mutagenic
+Oc1n(/N=C/c2ccccc2)nnc2-c1nc1c2cccc1,mutagenic
+Cc1cc(O)nc(n1)S,non-mutagenic
+ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl,mutagenic
+O=C/C=C/c1ccc(cc1)N(C)C,non-mutagenic
+C/C=N/N(C=O)C,non-mutagenic
+CCO[P@@](=O)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4ccc3,mutagenic
+COC(=O)C12OC2(C)C(OC1=O)C,mutagenic
+O=C1C=Cc2c(C1=O)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,non-mutagenic
+Cc1ccc2c(c1)cc1c(c2)ccc2c1cccc2,mutagenic
+CC(S(=O)(=O)Cl)C,mutagenic
+OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O,non-mutagenic
+O=C1CCc2c1c1ccc3c(c1c1c2CCC1)cccc3,non-mutagenic
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(CO)c(=O)[nH]c1=O,mutagenic
+COc1cc(CC2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC,non-mutagenic
+CC(CC(=O)OCC1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C,mutagenic
+O=CC=CNCCCCC(C(=O)O)N,mutagenic
+CCCCCCCC1CCC(=O)O1,non-mutagenic
+N#CCc1ccccc1,non-mutagenic
+Nc1cnc2c(c1)nc1n2cccc1,mutagenic
+ClCN1C(=O)c2c(C1=O)cccc2,mutagenic
+CC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC,mutagenic
+c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,mutagenic
+CC(=O)Nc1cccc2c1nccc2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1,mutagenic
+OCc1ccccc1[N+](=O)[O-],non-mutagenic
+Cc1cccc2c1-c1cc3ccccc3cc1C1C2O1,mutagenic
+COC(=O)[C@@]12O[C@@]2(C)[C@@H](OC1=O)C(C)C,mutagenic
+O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccccc3c(c1cc2)C,mutagenic
+Cc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+Cc1ccccc1OC[C@H]1CO1,mutagenic
+CNC(=O)Oc1ccccc1OC(C)C,mutagenic
+Nc1ccc(c(c1)C)c1ccc(cc1C)N,mutagenic
+CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C,non-mutagenic
+COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,mutagenic
+C=CC(=C)C,non-mutagenic
+ON(c1ccc(cc1)Oc1ccc(cc1)Cl)C(=O)C,mutagenic
+OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)CC1O)CO3,non-mutagenic
+OC(=O)O,non-mutagenic
+COP1(=S)OCc2c(O1)cccc2,mutagenic
+C=C[C@@H]1CC[C@@]2([C@H](C1)O2)C,non-mutagenic
+ClC[C@H](OP(=O)(O[C@@H](CCl)C)O[C@@H](CCl)C)C,non-mutagenic
+CCC(c1ccc(cc1)C[N+](C)(C)C)CC(c1cccc(c1)C(CC)C)C,non-mutagenic
+[O-][N+](=O)c1ccc(o1)C(=O)OC,mutagenic
+ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl,mutagenic
+Nc1nccs1,mutagenic
+O=NN(Cc1ccc(cc1)F)C,mutagenic
+Clc1c(Cl)cccc1Cl,non-mutagenic
+N#Cc1cc(I)c(c(c1)[N+](=O)[O-])O,non-mutagenic
+OCCOc1ccccc1,non-mutagenic
+CC(OC(=O)COc1ccc(cc1Cl)Cl)C,non-mutagenic
+CCCCCCOC(=O)c1ccccc1,non-mutagenic
+COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,mutagenic
+COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,non-mutagenic
+Nc1cc(Cl)c(c(c1)Cl)N,mutagenic
+CNC(=O)/C=C(/OP(=O)(OC)OC)\C,mutagenic
+COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O,non-mutagenic
+Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1,mutagenic
+CC1=CC(=O)c2c(C1=O)cccc2O,mutagenic
+CCOC(=O)CC(=O)CCl,non-mutagenic
+ClC(C(Cl)(Cl)Cl)(Cl)Cl,non-mutagenic
+N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC,mutagenic
+C=CC1CC2CC1C=C2,non-mutagenic
+O=NN(c1ccccc1)O,mutagenic
+CNCCS(=O)(=O)O,non-mutagenic
+CCOc1ccc(cc1)N,mutagenic
+n1sc2c(c1)cc(cc2)OC[C@H]1CO1,mutagenic
+CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,mutagenic
+NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N,non-mutagenic
+C[C@H](c1ccccc1)O,non-mutagenic
+CC[C@]1(OCCc2c1[nH]c1c2cc(cc1CC)O)CC(=O)O,mutagenic
+COC1C(COC2OC(CO)C(C(C2O)O)O)OC(C(C1O)O)COCC1C(CO)OC(C(C1O)O)CC,non-mutagenic
+O=C(n1cncc1)n1cncc1,non-mutagenic
+O/N=C/C=N/O,non-mutagenic
+Clc1ccc2c(c1)nc([nH]2)N,non-mutagenic
+O=C1N(C)CCCN1C,non-mutagenic
+BrCc1ccc2c3c1-c1ccccc1-c3ccc2,mutagenic
+Clc1ccc(cc1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(cc1)Cl,mutagenic
+[O-][N+](=Nc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,mutagenic
+O=NN(C(C(=O)O)C)CC1(O)CCC(C(C1O)O)O,non-mutagenic
+OCCOCCOCC,non-mutagenic
+O=Nc1ccc(cc1)Nc1ccccc1,mutagenic
+O=C/C=C/c1ccccc1[N+](=O)[O-],mutagenic
+COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C1C(O3)O1,mutagenic
+OOC12C=CC3C(C2(C)CCC(C1)O)CCC1(C3CCC1C(CCCC(C)C)C)C,mutagenic
+COc1cccc2c1nc(s2)N,mutagenic
+Clc1cccc(n1)Cl,non-mutagenic
+NCC(C)C,non-mutagenic
+Cc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,mutagenic
+Cc1c(N)ccc(c1C)N,non-mutagenic
+O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2,non-mutagenic
+COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1,non-mutagenic
+CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3O,mutagenic
+OC(=O)COc1ccc(cc1C)Cl,non-mutagenic
+[O-][N+](=O)c1cccc2c1ccc1c2cccc1,mutagenic
+ClCC(CCl)Cl,mutagenic
+OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2=O,mutagenic
+OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,non-mutagenic
+Nc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])N,mutagenic
+COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl,mutagenic
+OC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,mutagenic
+COc1cc(F)ccc1[N+](=O)[O-],mutagenic
+OCc1ccc(o1)c1[nH]ccc2-c1nc1c2cccc1,mutagenic
+ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,mutagenic
+Cc1ccc2c3c1CC(c3c1c(c2)c2ccccc2cc1)OS(=O)(=O)O,mutagenic
+CCC(=O)OCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+Nc1ccnc2c1cccc2,non-mutagenic
+Cc1cc(ccc1N)c1ccccc1C,mutagenic
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,non-mutagenic
+N#N=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+Oc1cccc2c1cc1c(c2)c2ccccc2c2c1cccc2,mutagenic
+Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+COc1ccc(c(c1)O)C(=O)c1ccccc1O,mutagenic
+CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,non-mutagenic
+Cn1c(N)nc2c1cc1ccncc1n2,mutagenic
+OC(=O)C1OC1C(=O)O,non-mutagenic
+S=C1NCCN1,mutagenic
+ONc1cccc(c1C)C,mutagenic
+Clc1cc(Cl)c(cc1O)Cl,non-mutagenic
+Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1,mutagenic
+O[C@H]1C=C2c3c([C@@H]1O)cccc3-c1c2cc2ccccc2c1,mutagenic
+COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,mutagenic
+CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C,mutagenic
+Nc1ccccc1C(F)(F)F,non-mutagenic
+Oc1ccc2-c3c4c(-c2c1)cccc4c(cc3)[N+](=O)[O-],mutagenic
+Oc1cc2ccc3-c4c(-c5c3c2c2c1cccc2c5)cccc4,non-mutagenic
+N#CC(=Cc1ccc(o1)[N+](=O)[O-])C#N,mutagenic
+COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,mutagenic
+ClCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCl,non-mutagenic
+COc1cc(N)ccc1NC(=O)C,mutagenic
+OCc1ccc(cc1)OC(=O)C,non-mutagenic
+[N-]=[N+]=NC[C@@H](CO)O,mutagenic
+Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N,mutagenic
+O=C1N(SC2CCCCC2)C(=O)c2c1cccc2,non-mutagenic
+COc1ccccc1CC1CO1,mutagenic
+Cc1cc2c(c3c1ncc(n3)c1ccccc1)nc(n2C)N,mutagenic
+COc1ccc(cc1)Nc1ccc(cc1)OC,non-mutagenic
+CCCCN(C[C@@H](CC)O)N=O,mutagenic
+O=C/C=C/C=C/C=O,mutagenic
+OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O,mutagenic
+Cc1cccnc1,non-mutagenic
+OCCN(CC)CC,non-mutagenic
+O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],mutagenic
+COc1c(N)cc(c(c1C)N)C,non-mutagenic
+OC[C@H]([C@H]([C@H]([C@H]([C@H]1SCCN1N=O)O)O)O)O,mutagenic
+CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)NC(=O)C)cccc2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+CCCCCc1cc(O)cc(c1)O,non-mutagenic
+O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C,non-mutagenic
+CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Nc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+Nc1ccc2c(c1C(C)(C)C)cccc2,non-mutagenic
+CNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+CCC(=O)C=C,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2[N+](=O)[O-])cccc1,mutagenic
+Cc1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1C,non-mutagenic
+Fc1cccnc1,non-mutagenic
+OC(=O)C1NC(Cc2ccccc2O)c2c(C1)c1ccccc1[nH]2,non-mutagenic
+CON,non-mutagenic
+O=Cc1ccc(cc1)C,non-mutagenic
+BrC(C1=C(Cl)C(=O)OC1O)Br,mutagenic
+N#[N+]c1ccc(cc1)[N+](=O)[O-],mutagenic
+C1Oc2c(O1)cc(cc2)C[C@@H]1CO1,mutagenic
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1,mutagenic
+CC(=O)c1ccncc1,non-mutagenic
+CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-])CC,mutagenic
+ClCc1cccc(c1)N=Nc1ccc(cc1)N(C)C,mutagenic
+N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,mutagenic
+COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,non-mutagenic
+OC[C@H]1O[C@@H](Oc2ccc(c3c2C(=O)c2ccccc2C3=O)O)[C@@H]([C@H]([C@@H]1O)O)O,mutagenic
+FC(=C)F,mutagenic
+O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+CC(=O)NNc1ccccc1,mutagenic
+Nc1cccc2c1nc1ccccc1n2,mutagenic
+C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)OC(=O)C(O)C,non-mutagenic
+COC(=O)C1=C(CC)C(OC1=O)C,mutagenic
+Clc1cccc2c1cccn2,mutagenic
+O=NN(CC(=O)C)C[C@H](O)C,mutagenic
+CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)CCC,non-mutagenic
+O=C1c2cccc3c2c2c4c1cccc4ccc2cc3,non-mutagenic
+Cc1cccc(c1)N,non-mutagenic
+OCCN(c1ccc(cc1)N=Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,mutagenic
+O=NN1CCC(=O)NC1=O,mutagenic
+O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1,non-mutagenic
+FC(C(C(C(I)(F)F)(F)F)(F)F)(F)F,non-mutagenic
+CCCCN(CC[C@H](O)C)N=O,mutagenic
+Cc1ccc2c(c1)cc1c(c2)cccc1,mutagenic
+OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C2CC2)O)C)C)/C1,non-mutagenic
+CC(=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+C=C[Si](Cl)(Cl)C,mutagenic
+O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C,non-mutagenic
+OCc1c2ccccc2c(c2c1cccc2)C,mutagenic
+c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1,mutagenic
+Cc1cccc2c1cc1ccccc1c2,non-mutagenic
+BrCc1ccccc1[N+](=O)[O-],non-mutagenic
+OCC(C(c1ccccc1)N=N#N)O,mutagenic
+CCOCC,non-mutagenic
+O=C(c1ccccc1)/C=C/c1cccc(c1)[N+](=O)[O-],non-mutagenic
+[O-][n+]1cnc2c(c1N)ncn2Cc1ccccc1,mutagenic
+ClC(=O)c1ccccc1C,mutagenic
+OS(=O)(=O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,non-mutagenic
+CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,mutagenic
+CCCON(C(=O)c1ccccc1)OC(=O)C,mutagenic
+OC1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,non-mutagenic
+CC(=O)c1ccccc1,non-mutagenic
+CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2,mutagenic
+CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,non-mutagenic
+CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C,mutagenic
+COc1ccc(cc1)CCC1OC1,mutagenic
+[O-][N+](=O)c1ccc2c(c1)s[nH]c2=O,mutagenic
+OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N,mutagenic
+Oc1nsc2c1cccc2,non-mutagenic
+O=c1ccc2c(o1)c1ccoc1cc2,non-mutagenic
+COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,non-mutagenic
+ON(c1ccc(cc1)Cl)C(=O)C,non-mutagenic
+OC(C1CO1)CO,mutagenic
+Oc1ccc(cc1)O,non-mutagenic
+CCN=NO,mutagenic
+CNC(=O)CC(C(=O)NC(c1ccc(cc1)O)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)N,non-mutagenic
+O1C2C1C1N=NC2C2C1O2,non-mutagenic
+CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C,mutagenic
+Fc1ccc(cc1)C1OC1C(=O)c1ccccc1,non-mutagenic
+CC(=O)Nc1ccccc1,non-mutagenic
+CCCCN(CCCC)CCO,non-mutagenic
+Cc1ccc2c(c1)c(N)sn2,mutagenic
+Cn1c(N)nc2c1c1cccnc1cc2,mutagenic
+Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,mutagenic
+O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O,non-mutagenic
+COc1c2ccc(=O)oc2cc2c1cco2,mutagenic
+Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C,mutagenic
+BrC(Br)Br,mutagenic
+OC(=O)c1ccccc1O,non-mutagenic
+CN(C(=O)NC)N=O,mutagenic
+Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2,non-mutagenic
+C#CCNC(=NCCSCc1nc[nH]c1C)NC#N,non-mutagenic
+CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C,mutagenic
+N=C(Nc1ccccc1)Nc1ccccc1,mutagenic
+CCOC(=O)CC(O)C,non-mutagenic
+CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl,mutagenic
+C=CC1(C)CC(O)C2(C(C1)CCC1C32CCCC1(C(=O)O3)C)C,non-mutagenic
+Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1,mutagenic
+O=C1C=CC(=O)c2c1c(O)ccc2O,mutagenic
+CC(CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC(C)C)C,mutagenic
+C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@@]2([C@H]1C=CC2=O)C)O[C@]3(C)O)C,non-mutagenic
+COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC,mutagenic
+[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1,mutagenic
+O1C[C@@H]1[C@@H]1OC1,mutagenic
+c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1,mutagenic
+CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl,non-mutagenic
+Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,non-mutagenic
+COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,mutagenic
+CCCCCCCC/C=C/CCCCCCCC(=O)O,non-mutagenic
+CN(C(=S)SNCCNSC(=S)N(C)C)C,mutagenic
+CCOC(=O)C1C(C1(C)C)C=C(C)C,non-mutagenic
+Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1,mutagenic
+O/N=C/C1N(CCC[n+]2ccc(cc2)C(=O)N)C=CN1C,non-mutagenic
+Nc1ccc2c(c1)s[nH]c2=O,non-mutagenic
+CNC(=O)c1cccc(c1)NCC(=O)NCCc1ccc(c(c1)OC)OC,non-mutagenic
+OCC#N,non-mutagenic
+Nc1ccc(cc1)Oc1ccc(c(c1)N)N,mutagenic
+OC(=O)[C@@H]1CSCN1,non-mutagenic
+Cc1cnc2c(n1)cccc2,non-mutagenic
+O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2CN(CCc3c1[nH]c1c3cccc1)CC(C2)(O)CC)C(=O)OC,non-mutagenic
+OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C,non-mutagenic
+COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,mutagenic
+Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C,mutagenic
+C=CCCC1CO1,mutagenic
+COc1cc2C(=O)CCc2c2c1c1ccccc1cc2,mutagenic
+OCC1CCCO1,non-mutagenic
+OCC1OC(Oc2ccc(cc2)N=Nc2ccc(cc2)N(C)C)C(C(C1O)O)O,non-mutagenic
+CCN([N+](=NO)[O-])CC,mutagenic
+Cc1ccc2c3c1ccc1c3c(c2=O)ccc1,mutagenic
+CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,mutagenic
+CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C,non-mutagenic
+OCC12OOC2(C)c2c(O1)cccc2,non-mutagenic
+O=C1NC(=O)C(=C1Cl)Cl,mutagenic
+C=CCc1ccc(cc1)O,non-mutagenic
+CCOC(=O)C=C,non-mutagenic
+ClC[C@@H](CBr)Br,mutagenic
+CCN(C(=O)Cc1ccccc1)CC,non-mutagenic
+NC(=O)c1ccccc1C(=O)N,non-mutagenic
+OCCO,non-mutagenic
+O=Nc1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1cc(n(c1C(=O)C)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Fc1ccc2c(c1F)nccc2,mutagenic
+Clc1ccc2c(c1)c(N)sn2,mutagenic
+Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1,mutagenic
+O=c1nc[nH]c(=O)[nH]1,non-mutagenic
+N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)Br,mutagenic
+Cc1cccc(c1)C(=O)O,non-mutagenic
+C/C=C/c1cc(OC)c(cc1OC)OC,mutagenic
+NN1C(=O)c2c(C1=O)cccc2,non-mutagenic
+Nc1cc2nc3ccccc3nc2cc1N,mutagenic
+CC(CCNc1snc2c1cccc2)C,non-mutagenic
+Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1O3)c2,mutagenic
+OC(=O)c1ccc(c(c1)N)C,mutagenic
+COc1ccc2c(-c3c(OC)c(OC)cc4c3c(C2=O)ncc4)c1,non-mutagenic
+CCCCN(C[C@@H](CCO)O)N=O,mutagenic
+Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-],mutagenic
+O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C,mutagenic
+c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cncc4,mutagenic
+COc1ccc(c(c1)C)N,mutagenic
+[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2,non-mutagenic
+OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+Cc1ncc[nH]1,non-mutagenic
+Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl,non-mutagenic
+CCCCCN(N=O)CCCCC,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],mutagenic
+CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,mutagenic
+CCCCCCCCCCCCCl,non-mutagenic
+ClCCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,mutagenic
+[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)CCN2,mutagenic
+O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O)[N+](=O)[O-],mutagenic
+O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2,mutagenic
+ONc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+O=C1CCCC=C1,non-mutagenic
+Cc1cccc2c1nc1c(c2)ccc2c1cccc2,non-mutagenic
+O=C1NCCN1/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+ClCCN(C(=O)NC1CCC(CC1)C)N=O,mutagenic
+ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)NCCC12C)CCCl,non-mutagenic
+COc1c(c(C)cc2c1c(O)ccc2O)c1cc(O)c2c(c1O)cc(cc2OC)C,non-mutagenic
+Nc1ccn(c(=O)n1)C1C=C(C(C1O)O)CO,non-mutagenic
+Nc1[nH]cnc2-c1nc(n2)c1ccc(cc1)[N+](=O)[O-],mutagenic
+O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O,non-mutagenic
+O=CNc1scc(n1)c1ccc(s1)[N+](=O)[O-],mutagenic
+Nc1cccc2-c3c(Cc12)cccc3,mutagenic
+O=Nc1[nH]cnc1c1ccccc1,mutagenic
+OCC1OC(O)C(C(C1O)O)NC(=O)N(N=O)C,mutagenic
+Cc1ccc2c(-c3ccccc3C2C)c1,mutagenic
+COP(=O)(N1CCOCC1)OC,non-mutagenic
+Cc1cc2cc3cccc(c3c(c2c(c1)O)O)O,mutagenic
+C/C(=C/COC(=O)C)/CCC=C(C)C,non-mutagenic
+[O-][N+](=O)c1cc(C)c2c(c1C)c1cc(ccc1[nH]2)C(=O)C,mutagenic
+Cl/C=C(\SCc1ccccc1)/Cl,mutagenic
+COC(=O)C(Cl)Cl,mutagenic
+COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-],mutagenic
+CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,non-mutagenic
+COc1ccc2c(c1)sc(n2)N,mutagenic
+OCCN(C(=O)N)N=O,mutagenic
+O=c1cc(C)c2c(o1)cc1c(c2)C2(C(O1)(C)OO2)C,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2[N+](=O)[O-],mutagenic
+COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C,non-mutagenic
+CCCCCCCC(=O)Nc1snc2c1cccc2,non-mutagenic
+COc1ccc(c2c1oc1c3c(OC4C3CCO4)cc(c1c2=O)OC)O,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1Cl)/sn2C(=O)c1ccccc1Cl,mutagenic
+OOC(C)(C)C,mutagenic
+ClC(=C1OC(=O)C(=C1)Cl)Cl,mutagenic
+O=C1CCCN1c1ncc(s1)[N+](=O)[O-],mutagenic
+ONc1nc2c(n1C)cc(cn2)c1ccccc1,mutagenic
+CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,non-mutagenic
+OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)c(O)c(cc2O)C)C(=O)C5C1O)c(O)c(cc4O)C,non-mutagenic
+ClCCN(C(=O)NCC(=O)N)N=O,mutagenic
+[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(C)(C)C,non-mutagenic
+CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC,non-mutagenic
+Nc1cc(C)c2c(c1C)c1ccccc1[nH]2,mutagenic
+O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C,non-mutagenic
+CC12OOC2(C)Oc2c1ccc1c2nccc1,non-mutagenic
+CC(CCOC(=O)C)C,non-mutagenic
+CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=C[C@@H](CC=C2C)C(=C)C,mutagenic
+COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2,mutagenic
+Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+N#N=Nc1nc2c([nH]1)cccc2,mutagenic
+Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1,non-mutagenic
+OCc1ccc(cc1)Cl,non-mutagenic
+CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,non-mutagenic
+OCC(=O)C1(O)CC(OC2OC(C)C(C(C2)N(C)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2,mutagenic
+CN(CCCNc1c2ccccc2nc2c1c(ccc2N(CCOC(=O)C)CCOC(=O)C)[N+](=O)[O-])C,mutagenic
+ONc1ccc(cc1)c1ccccc1,mutagenic
+OS(=O)(=O)c1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)C,mutagenic
+O=C1c2cc(ccc2OC21CC2)C(=O)C,non-mutagenic
+CC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C,non-mutagenic
+ONc1ccc(c(c1)Cl)Cl,non-mutagenic
+NC(=O)NNC(=O)N,non-mutagenic
+OC1CCN(CC1)N=O,mutagenic
+COc1ccc2-c3nccc4c3c(C(=O)c2c1)c(OC)c(c4)OC,mutagenic
+[O-][N+](=O)c1cnc(n1C)c1nnc(s1)N,mutagenic
+CN[C@H]1C[C@H](O[C@H]([C@@H]1O)C)O[C@H]1C[C@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C,mutagenic
+CCCCN(CCCC)N,non-mutagenic
+Cc1c(C)c2ccccc2c2c1c(Cl)c1ccccc1n2,mutagenic
+Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,mutagenic
+Cn1sc(cc1=O)Cl,mutagenic
+Clc1cccc(c1)Br,non-mutagenic
+CC(c1ccccc1)C,non-mutagenic
+NC(=O)C=C,non-mutagenic
+[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,non-mutagenic
+OC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2,non-mutagenic
+Cc1nc2c(s1)cccc2,non-mutagenic
+O=NN1CSCC1,mutagenic
+CC12OC1C1CCCCC1c1c2cccc1,non-mutagenic
+CCCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N(c1ccc(cc1)[N+](=O)[O-])N=O,mutagenic
+Cl[C@@H]1CO1,mutagenic
+Nc1ccc(cc1)/C=C/c1ccc(cc1)N,mutagenic
+CC(Nc1nc(N)nc(n1)Cl)C,non-mutagenic
+CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C,mutagenic
+[O-][N+](=O)c1cccc2c1nccc2,mutagenic
+OC1C(O)C=Cc2c1cccn2,non-mutagenic
+Cc1ccc2c(c1)cccn2,mutagenic
+C1CCC2(CC1)CO2,non-mutagenic
+C1CC[C@H]2[C@@H](C1)O2,mutagenic
+Cc1cc(C)cc(c1)C,non-mutagenic
+[O-][N+](=O)c1ccccc1Cl,mutagenic
+Cc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,mutagenic
+O=NN(CC(=O)O)CC(=O)O,mutagenic
+[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],mutagenic
+COC(=O)/C(=C/c1ccco1)/[N+](=O)[O-],non-mutagenic
+CC(=O)NNC(=O)c1ccccn1,non-mutagenic
+O=C1NC(=O)C(=C(Cl)Cl)C1Cl,mutagenic
+Cc1cnc2c(n1)c1nc(n(c1cc2)C)N,mutagenic
+Fc1cccc2c1c1cccnc1cc2,mutagenic
+OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,mutagenic
+CC(COC(=O)C(=C)C#N)C,non-mutagenic
+CC(=O)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+OC[C@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)OC3,non-mutagenic
+O=C(C1OC1)Nc1ccccc1,mutagenic
+CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C,non-mutagenic
+COC(=O)[C@@]12O[C@@]2(C)[C@@](NC1=O)(C)O,mutagenic
+[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1,mutagenic
+Cn1cnc(c1Sc1[nH]cnc2-c1ncn2)[N+](=O)[O-],mutagenic
+CCc1cccc(c1NC(=O)C)CC,non-mutagenic
+O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(nc1=O)N)COP(=O)(O)O,non-mutagenic
+[O-][N+](=O)c1[nH]cnc1c1ccccc1,mutagenic
+CCCC(=O)OCCC(C)C,non-mutagenic
+CN(c1ccc(cc1)N=Nc1ccccc1C(=O)O)C,mutagenic
+[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-],non-mutagenic
+CCOCn1cc(F)c(=O)n(c1=O)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,non-mutagenic
+O=CC(=C(Cl)Cl)Cl,mutagenic
+NC(=O)N/N=C/C(=O)O,non-mutagenic
+Fc1cnc2c(c1)c1ccccc1cc2,mutagenic
+Clc1ccc(c(c1)Cl)C(=O)O,non-mutagenic
+CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)NC(=O)C,mutagenic
+OC/C=C/C1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,non-mutagenic
+Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N,mutagenic
+CC(CC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,non-mutagenic
+Cc1ccc(c(c1)N)O,mutagenic
+ClCC1=CC(=O)OC1,mutagenic
+Nc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)N,mutagenic
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic
+COc1cc(N=Nc2ccc(cc2)N)c(cc1N=Nc1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C,mutagenic
+CCOC(=O)N(CCOC(=O)C)N=O,mutagenic
+[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N,mutagenic
+Cc1cc2cc3ccccc3c3c2c2c1cccc2cc3,mutagenic
+CCOc1ccccc1N,non-mutagenic
+CCOP(=O)(O/C(=C\Br)/c1ccc(cc1Cl)Cl)OCC,non-mutagenic
+O=C1NCCN1c1nccs1,mutagenic
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic
+OC1c2ccccc2-c2c(C1O)c(Cl)c1c(c2)cccc1,non-mutagenic
+Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-],mutagenic
+Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2,mutagenic
+OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+N#CC(=C(C#N)C#N)C#N,non-mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F,mutagenic
+C/C/1=C/CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C,non-mutagenic
+OC1c2cccc3c2c2c(C1O)c1ccccc1cc2cc3,mutagenic
+CCSCCOP(=S)(OCC)OCC,mutagenic
+Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N,mutagenic
+CC(=O)C(Cl)(Cl)Cl,mutagenic
+CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C,non-mutagenic
+NC1c2ccccc2-c2c1cccc2,non-mutagenic
+Cc1c[nH]cn1,non-mutagenic
+CCCC[C@H](CN)CC,non-mutagenic
+c1ccc(cc1)Cc1ccc(cc1)C[C@H]1CO1,mutagenic
+Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N,non-mutagenic
+c1ccc2-c3c([C@@H]4[C@H](c2c1)O4)c1ccccc1c1c3cccc1,mutagenic
+C=C1[C@H]2CC[C@@H](C1(C)C)C2,non-mutagenic
+C[C@@H]1CC[C@H](C(=O)C1)C(C)C,mutagenic
+CC(=O)Nc1ccc2c(c1)nccc2,mutagenic
+O[C@@H]1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,mutagenic
+C[C@@H](Nc1ccc(cc1)N[C@@H](CCC(C)C)C)CCC(C)C,non-mutagenic
+CC(=O)Nc1snc2c1cc(Cl)cc2,mutagenic
+OC(=O)c1cc(Cl)cc(c1)Cl,non-mutagenic
+C=CC(=C)Cl,non-mutagenic
+Cc1ccc(cc1)S(=O)(=O)OCC1OC1,mutagenic
+C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C,non-mutagenic
+[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C,non-mutagenic
+Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,non-mutagenic
+CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,mutagenic
+COc1nsc2c1cc(cc2)[N+](=O)[O-],mutagenic
+C=CC=C,mutagenic
+Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+C=CC(=O)NC(CC(=O)C)(C)C,non-mutagenic
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,non-mutagenic
+CCOP(=O)(SCCN(C(C)C)C(C)C)C,non-mutagenic
+COc1cc(CNC(=O)C(Br)C)ccc1O,mutagenic
+CN1CN(C)CSC1=S,mutagenic
+CN1CN(C)CSC1=S,non-mutagenic
+[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-],non-mutagenic
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,non-mutagenic
+C=CCN(CC=C)N=O,mutagenic
+OCc1ccc(cc1)F,non-mutagenic
+COc1cc(Cl)c(cc1Cl)OC,mutagenic
+CN(CCN(C)C)C,non-mutagenic
+Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O,non-mutagenic
+NCC(=O)Nc1ccccc1,mutagenic
+O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3,mutagenic
+N#Cc1cccc(c1)C#N,non-mutagenic
+c1ccc(cc1)Oc1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)cc[nH]2,mutagenic
+CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,non-mutagenic
+Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N,mutagenic
+O=C=Nc1cccc(c1C)N=C=O,mutagenic
+OCc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,mutagenic
+c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,mutagenic
+[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-],mutagenic
+OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO,non-mutagenic
+Cc1ccc(cc1)C(O)(C)C,non-mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1nc(N)nc2NO,mutagenic
+[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O,non-mutagenic
+OC(=O)C(Cc1ccc(c(c1)O)O)(N)C,non-mutagenic
+ClCc1ccccn1,mutagenic
+c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4,mutagenic
+CC(=O)/C=C\c1ccccc1,mutagenic
+CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+Clc1cccc(n1)C(Cl)(Cl)Cl,mutagenic
+NC(=N)NC#N,mutagenic
+OCCN(C)C,non-mutagenic
+CCCCCOc1ccc(cc1)N=O,mutagenic
+ClCCNc1ccc(cc1)C,mutagenic
+Cc1ccccc1O,non-mutagenic
+BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br,non-mutagenic
+COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,mutagenic
+N#CC(Cl)(Cl)Cl,mutagenic
+O=C1C=CC(=O)c2c1c(O)ccc2,mutagenic
+O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-],mutagenic
+Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],mutagenic
+C[C@@H]1O[C@@H]1C,mutagenic
+ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl,mutagenic
+C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,mutagenic
+Oc1ncc(c(n1)O)F,non-mutagenic
+CCCCSCCC(C(=O)O)N,non-mutagenic
+O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O,mutagenic
+O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1,non-mutagenic
+CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC,mutagenic
+COC(=O)C1(OC1(CC)C(O)C)C(=O)N,non-mutagenic
+Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,non-mutagenic
+Oc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],mutagenic
+OS(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)O)N)N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)S(=O)(=O)O,mutagenic
+OC1C(O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],mutagenic
+Oc1ccc2c(c1)c1c(cc2)ccc2c1nc([nH]2)C,mutagenic
+c1ccc(cc1)c1nc2c(o1)cccc2,non-mutagenic
+CC(ON(C(=O)c1ccccc1)OC(=O)C)C,mutagenic
+CC(c1cc(ccc1N)c1ccccc1)C,mutagenic
+ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,mutagenic
+COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C,mutagenic
+[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1,mutagenic
+CCS,non-mutagenic
+FC(Br)(Cl)F,non-mutagenic
+N#N=NCc1ccccc1,mutagenic
+Cn1c2ccccc2c2c1cccc2,mutagenic
+CC/C=C\C#N,non-mutagenic
+O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,mutagenic
+COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C,non-mutagenic
+OCc1ccc2-c3c4c(-c2c1)cccc4ccc3,mutagenic
+COC(=O)CCCC(=O)OC,non-mutagenic
+NC(=N)c1ccccc1,non-mutagenic
+CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,mutagenic
+BrN1C(=O)CCC1=O,mutagenic
+S=c1c2cc3OCCOCCOCCOCCOCCOCCOc4cc1c(n(c2cc3)C)cc4,non-mutagenic
+CNC(=O)NO,non-mutagenic
+Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1,mutagenic
+NCCS(=O)(=O)O,non-mutagenic
+Nc1ccccc1S(=O)(=O)O,mutagenic
+[O-][n+]1ncc2c(c1)nccc2,non-mutagenic
+Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,mutagenic
+Cc1ccc2c(c1)ccc1c2cc2ccccc2c1,mutagenic
+CN(N)C,mutagenic
+c1ccc2-c3c(Cc2c1)ccc1c3c2ccccc2cc1,non-mutagenic
+c1ccc2c(c1)cncc2,non-mutagenic
+O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,mutagenic
+CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CCCC)CC,non-mutagenic
+Nc1cccc(c1)S(=O)(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)CC=C2,mutagenic
+OC(=O)CCN=N#N,mutagenic
+Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2,non-mutagenic
+OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3,mutagenic
+OC(COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C,non-mutagenic
+CCCCC(CCCC)(CCC)S,non-mutagenic
+FC(c1ccccc1)(F)F,non-mutagenic
+O=C(c1ccccc1N)OC1CCCCC1,non-mutagenic
+N#N=Nc1nc2c(n1C)c1ccccc1cc2,mutagenic
+NC1CC(C)(C)N(C(C1)(C)C)O,mutagenic
+ON1C(=O)CCC1=O,non-mutagenic
+CCOC(=O)CC(=O)C,non-mutagenic
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C,mutagenic
+c1ccc2c(c1)ccc1c2c2C=CCc2cc1,mutagenic
+[O-][N+](=O)c1cc(ccc1O)c1cccc(c1O)[N+](=O)[O-],non-mutagenic
+Nc1ccc(cc1)c1ccccc1,mutagenic
+CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,mutagenic
+OC(c1ccccc1)CN=N#N,mutagenic
+CC(Br)C,mutagenic
+N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OCCn1c(C)ncc1[N+](=O)[O-],mutagenic
+O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N,mutagenic
+NC(=O)N(c1ccccc1)c1ccccc1,non-mutagenic
+ONc1cccc2c1cccc2,mutagenic
+OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,mutagenic
+C=CC(=O)OC[C@H]1CO1,mutagenic
+O=Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,mutagenic
+CCCCCCc1ccc(cc1)c1ccc(cc1)C#N,non-mutagenic
+SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,non-mutagenic
+CC1=CC(C)(C)Nc2c1cccc2,non-mutagenic
+CCCCCCCCCCCCCC(=O)O,non-mutagenic
+C[C@@H]1OCCc2c1cc1c(c2)C([C@@H](C1(C)C)C)(C)C,non-mutagenic
+O=NN(C(=O)c1ccccc1)C,mutagenic
+COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@@]1(O)CC)O[C@@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F,mutagenic
+NC(=O)N(c1ccccc1)c1ccc(cc1)C(=O)O,mutagenic
+OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO,mutagenic
+COc1ccc2c(-c3nccc4c3c(C2=O)c(OC)c(c4)OC)c1,mutagenic
+Cc1cccc2c1ccc1c2ccc2c1cccc2,mutagenic
+Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N,mutagenic
+Oc1cccc2c1cccn2,mutagenic
+Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3,mutagenic
+CN(CCNC(=O)c1cccc2c1oc(c2)c1ccccc1)C,mutagenic
+O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],mutagenic
+OCc1ccc2-c1cc(ccc2C)C(=C)C,mutagenic
+C[C@@H]1CC[C@H](CC1)C(C)C,non-mutagenic
+O=C1C(=O)c2ccccc2-c2c1cccc2,non-mutagenic
+CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1,mutagenic
+ONc1ccc(cc1C(C)(C)C)c1ccccc1,mutagenic
+O/N=C/c1ccccn1,non-mutagenic
+ClCCCCN(COC(=O)C)N=O,mutagenic
+COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3,mutagenic
+CNC(=O)Oc1cccc2c1cccc2,mutagenic
+CNC(=O)Oc1cccc2c1cccc2,non-mutagenic
+Nc1cc(C)c(c(c1)[N+](=O)[O-])N,mutagenic
+ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,non-mutagenic
+CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+BrC(C(Br)Br)Br,non-mutagenic
+Nc1cccc2c1ccc1c2cccc1,mutagenic
+CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,mutagenic
+Cc1ccccc1,non-mutagenic
+COc1nncc2c1cccn2,non-mutagenic
+OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)N,mutagenic
+[O-][N+](=O)c1c2C=CCCc2c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C(=O)OC)/C)\C)/C)/C,mutagenic
+O=Nc1n(C)cnc1c1ccccc1,mutagenic
+c1ccc2c(c1)c1ccc3c(c1cc2)cccn3,mutagenic
+C1C2SCC=CN2C1=O,non-mutagenic
+CSCCC=O,non-mutagenic
+OCC(CNC(=O)c1c(I)c(N(C(=O)C)CC(CN(c2c(I)c(C(=O)NCC(CO)O)c(c(c2I)C(=O)NCC(CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NCC(CO)O)I)O,non-mutagenic
+[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C,mutagenic
+COc1cccc2c1C(=O)c1c(C2=O)cccc1,mutagenic
+CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C,non-mutagenic
+CCCCCCNCCCCCC,non-mutagenic
+O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2,non-mutagenic
+ClC(=C)C=O,mutagenic
+[O-][N+](=O)c1c2ccccc2cc2c1cccc2,mutagenic
+CC(CCCCCOC(=O)Cc1cc(Cl)c(cc1Cl)Cl)C,non-mutagenic
+N#CC1=C(SCCS1)C#N,non-mutagenic
+BrC(C=O)CBr,mutagenic
+[O-][N+](=O)c1ccc(c(c1)O)N,mutagenic
+Cc1ccc(o1)C=O,non-mutagenic
+O=CN(N=O)C,mutagenic
+OCC(C(CO)O)O,non-mutagenic
+c1ccc(cc1)NN=Nc1ccccc1,mutagenic
+Clc1ccc(cn1)Cl,non-mutagenic
+OC(=O)C1=CC(N(C1(C)C)O)(C)C,non-mutagenic
+CC(CN(CC(C)C)N)C,mutagenic
+Cc1cc(C)c2c(n1)cc(c(c2)C)N,mutagenic
+N#Cc1ccc(cc1)C[C@]12C[C@@H](CN2C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)N=[N+]=[N-],mutagenic
+Cc1ccc(c(c1)[N+](=O)[O-])C,mutagenic
+O=C1C=CC(=O)C=C1c1ccccc1,non-mutagenic
+O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C,mutagenic
+CC(=O)Nc1scc(n1)c1scc(c1)[N+](=O)[O-],mutagenic
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,mutagenic
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,non-mutagenic
+OC(=O)c1ccco1,non-mutagenic
+[O-][N+](=O)OOC(=O)C,mutagenic
+Cc1ccccc1N=Nc1c(O)ccc2c1cccc2,mutagenic
+OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,non-mutagenic
+CCOC(=O)CC(C)C,non-mutagenic
+COc1nsc2c1cc(N)cc2,mutagenic
+O=NN(C(=N)N[N+](=O)[O-])C,mutagenic
+O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-],non-mutagenic
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)cc1c(c2)c2ccccc2cc1,mutagenic
+OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2,non-mutagenic
+Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,mutagenic
+Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,mutagenic
+Br[C@H](CBr)COC(=O)C=C,mutagenic
+CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,mutagenic
+Oc1ccccc1Cl,non-mutagenic
+Nc1cc2ccccc2c2c1cccc2,mutagenic
+[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OCCN(N=O)CCO,mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+C=CC(=O)OCCN(C)C,non-mutagenic
+ClCCNCCCl,mutagenic
+O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O,non-mutagenic
+COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3,non-mutagenic
+Fc1ccc(c2c1ccc1c2cccn1)F,mutagenic
+COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,mutagenic
+Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+C1OCCO1,non-mutagenic
+CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C,mutagenic
+COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)OC(=O)C,non-mutagenic
+BrCC(CBr)Br,mutagenic
+[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3,mutagenic
+CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,non-mutagenic
+CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+CC(=O)Nc1ccnc2c1cccc2,non-mutagenic
+CNP(=S)(N1CC1)N1CC1,mutagenic
+BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3,mutagenic
+ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl,mutagenic
+Nc1ccc2c(c1)nc1c(n2)c(N)ccc1,mutagenic
+CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2,non-mutagenic
+CCCCN(CCCO)N=O,mutagenic
+[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])O,mutagenic
+CC(Br)Br,non-mutagenic
+BrCCOC(=O)C=C,mutagenic
+Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-],mutagenic
+OCCCCO,non-mutagenic
+Cc1nc2c(nc1C)c(C)cc1c2nc(n1C)N,mutagenic
+COP(=S)(OC)Cl,non-mutagenic
+O=C(c1ccc(cc1)Cl)NCOC(=O)C,non-mutagenic
+[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],mutagenic
+COc1cccc(c1O)C=O,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2,mutagenic
+OCCc1c[nH]c2c1cccc2CC,non-mutagenic
+CC12OOC2(C)c2c(O1)cccc2,mutagenic
+COC(=O)c1ccccc1N,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1,mutagenic
+O=Cc1ccc(cc1)[N+](=O)[O-],mutagenic
+Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1,non-mutagenic
+ICI,non-mutagenic
+CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,mutagenic
+N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C,mutagenic
+ClC([C@@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl,non-mutagenic
+BrC(C1=C(Br)C(=O)OC1O)Br,mutagenic
+CC(=O)Nc1cccc(c1C(=O)O)N,mutagenic
+OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2,mutagenic
+CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CCCCC)c(c(c1)O)C(=O)O,non-mutagenic
+C/C=C\C=O,mutagenic
+OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3,non-mutagenic
+OC(=O)/C=C/c1ccc(c(c1)O)O,non-mutagenic
+Fc1cnc2c(c1)c(F)ccc2,non-mutagenic
+N#CCCC(=O)CCc1ccc(cc1)C(=O)O,mutagenic
+CCCCCl,non-mutagenic
+NNCCO,mutagenic
+COc1cc(cc(c1O)OC)C(=O)C,non-mutagenic
+N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+ClC(C[C@@H]1OC1)(Cl)Cl,mutagenic
+CC(=O)OC=C,non-mutagenic
+OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O,non-mutagenic
+C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1,mutagenic
+[O-][N+](=O)c1cccc(c1N)C,mutagenic
+ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl,non-mutagenic
+C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C,non-mutagenic
+CCCN(CCCC(=O)O)N=O,mutagenic
+OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C,mutagenic
+CCCCO,non-mutagenic
+ICCc1ccccc1,non-mutagenic
+O=NN(C(=O)O/N=C(\SC)/C)C,mutagenic
+O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl,mutagenic
+ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl,non-mutagenic
+CCCCCCCCSCN1C=CN(C1)C,non-mutagenic
+O1C2C1c1cccc3c1-c1c2cccc1C1C3O1,mutagenic
+O=S1(=O)CC=CC1,non-mutagenic
+CCCCCCC=C,non-mutagenic
+CCCCC1CO1,non-mutagenic
+S=P(N1CC1)(N1CC1)N1CC1,mutagenic
+Fc1c(F)c(F)c(c(c1F)Cl)F,non-mutagenic
+CNP(=O)(N(C)C)N(C)C,mutagenic
+Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br,non-mutagenic
+CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-],mutagenic
+ClCC#N,non-mutagenic
+CN(CCN(c1ccccn1)Cc1cccs1)C,non-mutagenic
+O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl,mutagenic
+[O-][N+](=O)c1cc2ccccc2c2c1cccc2,mutagenic
+Oc1ccc(c2c1c(O)c1ccccc1c2O)O,mutagenic
+C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=O)NC(=O)C1)O,non-mutagenic
+OC(=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+Clc1ccc(cc1N)C(F)(F)F,non-mutagenic
+c1cnc2c(c1)C1OC1CC2,non-mutagenic
+CCCCOC(=O)/C=C\C(=O)OCCCC,non-mutagenic
+CCCCN(CCCC(=O)O)N=O,mutagenic
+Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N,non-mutagenic
+C1CCC2(CO1)CO2,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C,mutagenic
+CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N,mutagenic
+CC([N+](=O)[O-])(C)C,non-mutagenic
+CCCCCCCCCC=C,non-mutagenic
+CCC[C@H](C[C@@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](C[C@@H](CCCC[C@@H](C[C@@H]([C@@H](N)C)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,non-mutagenic
+[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-],mutagenic
+CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,non-mutagenic
+OCC(CBr)(CBr)CBr,mutagenic
+Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,mutagenic
+[O-][n+]1ncc2c(c1)ccnc2,non-mutagenic
+COc1ccc(cc1)N=O,mutagenic
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,non-mutagenic
+N#CCCCCC#N,non-mutagenic
+COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,mutagenic
+ONc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,mutagenic
+COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+COc1ccc2c3c1cccc3OC(=C2)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1cc[n+](c2c1cccc2)[O-],mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,non-mutagenic
+CC(OC[C@@H]1OC1)C,mutagenic
+Cc1ccccc1Cl,non-mutagenic
+O=C1OC2=CCO[C@H](C2=C1)O,non-mutagenic
+O=C=Nc1ccc(cc1)N=C=O,non-mutagenic
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,mutagenic
+CCCCOCCOCCOCCCC,non-mutagenic
+C=Cc1ccccn1,non-mutagenic
+CN(CCOC(=O)C(=C)C)C,mutagenic
+ClCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCl,mutagenic
+COc1cccc2c1C1(C)OOC1(O2)C,mutagenic
+Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N,mutagenic
+Cc1ccc2c3c1ccc1c3c(C2)ccc1,mutagenic
+Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N,mutagenic
+Cc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C,mutagenic
+N#N=Nc1nc2c(n1C)cc(cn2)c1ccccc1,mutagenic
+Fc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+Br/C(=C\c1ccccc1)/[N+](=O)[O-],mutagenic
+CC(Cl)C,mutagenic
+CCO,non-mutagenic
+O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1,mutagenic
+OC(=O)C[C@@H](C(=O)O)C,non-mutagenic
+OC[C@@H]1SCCN1N=O,mutagenic
+OCCNC(=O)C(O)C,mutagenic
+Cc1cc2c(c3c1cccc3)ccc1c2cccc1,mutagenic
+O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O,mutagenic
+Cc1c(C)c2nccnc2c2c1n(C)c(n2)N,mutagenic
+CC(=O)OCCOCCOCCOC(=O)C,mutagenic
+CC(OOC(C)(C)C)(CCC(OOC(C)(C)C)(C)C)C,non-mutagenic
+Oc1ccc(cc1O)C(C)(C)C,non-mutagenic
+Clc1ccc2c(c1)cccc2,non-mutagenic
+CCCCCC(=O)OCC,non-mutagenic
+OCC(C)C,non-mutagenic
+OC(=O)C(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,mutagenic
+CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCC,mutagenic
+O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3,mutagenic
+COS(=O)(=O)C(F)(F)F,mutagenic
+NNC(=O)c1ccncc1,mutagenic
+CCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,non-mutagenic
+COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,mutagenic
+c1ccc2c(n1)c1ccc3c(c1cc2)cccn3,mutagenic
+CC(=O)Nc1ccc(c2c1c(O)c(N=Nc1ccc(c3c1cc(cc3)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+C[C@H](C(=O)NCC(=O)O)S,non-mutagenic
+COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C,non-mutagenic
+OC(=O)Cc1ccccc1[N+](=O)[O-],mutagenic
+OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C,non-mutagenic
+CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC,mutagenic
+COS(=O)(=O)C,mutagenic
+Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,mutagenic
+[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3,non-mutagenic
+OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1,non-mutagenic
+FC(C(F)(F)F)Cl,non-mutagenic
+CCCCCCCCCCCCOS(=O)(=O)O,non-mutagenic
+C[C@@H]1CCC(=C(C)C)C(=O)C1,non-mutagenic
+CC(=O)c1cccc2c1OC1(C2(C)OO1)C,mutagenic
+BrCc1c2ccccc2cc2c1c1ccccc1cc2,mutagenic
+ClCC=O,mutagenic
+CCC(Nc1snc2c1cccc2)C,non-mutagenic
+OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C,mutagenic
+NC(=O)Nc1ccc(cc1)C,non-mutagenic
+CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C,mutagenic
+ClCCC(=O)N(c1snc2c1cccc2)C,mutagenic
+CNC(=O)[C@H](SCCSP(=O)(OC)OC)C,mutagenic
+NC(=O)Nc1cccc2c1nccc2,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3,mutagenic
+CC1CCCO1,non-mutagenic
+O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,mutagenic
+NC(=O)N,non-mutagenic
+Oc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+C[C@H]1CC(=O)O1,mutagenic
+CSCCC(C(=O)O)N,non-mutagenic
+O=c1c2cccc3c2c2c(c1=O)c(ccc2cc3)[N+](=O)[O-],mutagenic
+ONc1nc2c(n1C)ccc1c2nc(C)cn1,mutagenic
+ClC(C(=CC(=O)O)C(Cl)Cl)Cl,mutagenic
+O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl,non-mutagenic
+CC1(C)C2CCC3(C1C2)CO3,non-mutagenic
+Clc1cc(ccc1N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+Ic1ccc2c(c1)c(N)c1c(n2)cccc1,mutagenic
+O=NN(C(=O)N)CC(=O)O,non-mutagenic
+O[C@H]1O[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C,mutagenic
+CCCCCC[N+](=O)[O-],non-mutagenic
+CN(C(=O)OCC)N=O,mutagenic
+O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1,mutagenic
+COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C,mutagenic
+CC(=O)OCC12OOC2(C)c2c(O1)cccc2,mutagenic
+CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C,non-mutagenic
+[O-][N+](=O)c1nccn1C,mutagenic
+Fc1ccc(c(c1)[N+](=O)[O-])F,mutagenic
+CCCN=NC(OO)(C)C,mutagenic
+Fc1ccc2c(c1)nccc2,mutagenic
+BrC=C,mutagenic
+O=NN([C@@H](c1ccccc1)OC(=O)C)C,mutagenic
+O=C/C=C\c1ccco1,non-mutagenic
+N[C@H](C(=O)O)CCC(=O)NNc1ccccc1,mutagenic
+Cc1cc(ccc1N)N=Nc1ccccc1C,mutagenic
+CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC,non-mutagenic
+C[n+]1c2ccccc2cc2c1cccc2,mutagenic
+Cc1cc(N)cc(c1)N,non-mutagenic
+N#CC(C(C#N)(C)C)(C)C,non-mutagenic
+Cc1ccc(c(c1)C)[N+](=O)[O-],mutagenic
+CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C,non-mutagenic
+CC(c1ccc(c(c1)O)C)C,non-mutagenic
+Oc1cccc2c1C(=O)c1ccccc1C2=O,mutagenic
+NCCNc1cccc2c1cccc2,mutagenic
+SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C,non-mutagenic
+CN(C[C@@H](Cl)C)C,mutagenic
+COc1cccc(c1)[N+](=O)[O-],non-mutagenic
+OCc1c(OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,mutagenic
+OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,non-mutagenic
+CCOC(=O)C[C@@H](C(=O)OCC)S[P@](=O)(SC)OC,non-mutagenic
+C#C[C@](c1ccc(c(c1)C)C)(c1ccccc1)OC(=O)NC1CCCCC1,mutagenic
+COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,non-mutagenic
+ClCC(=O)Nc1c(CC)cccc1CC,mutagenic
+NN(C(=O)C)C(=O)C,non-mutagenic
+Nc1ccc2c(n1)n1ccccc1n2,mutagenic
+OCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])O,mutagenic
+OCCN(c1ccc2c(c1)cccc2)CCO,mutagenic
+O=C(c1ccccc1)c1ccccc1,non-mutagenic
+OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C,mutagenic
+O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O,mutagenic
+CC(=O)OO,non-mutagenic
+COCCOCCOC,non-mutagenic
+Nc1ccc2c(n1)[nH]c1c2cccc1,mutagenic
+OC(=O)CCCC[C@H]1SSCC1,non-mutagenic
+Cc1c(C)cccc1N=Nc1c(O)ccc2c1cccc2,non-mutagenic
+SCCc1cnccn1,non-mutagenic
+Nc1nc(nc(n1)N)c1ccc(o1)[N+](=O)[O-],mutagenic
+CNCC(=O)O,non-mutagenic
+N/N=c/1\sc2c(n1C)cccc2,mutagenic
+Oc1cccc2c1ccc1c2ccc2c1cccc2,mutagenic
+OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,non-mutagenic
+OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O,non-mutagenic
+O=C/C=C/c1ccccc1Cl,mutagenic
+CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C,mutagenic
+NC1CCCC(C1)N,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3,mutagenic
+CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,mutagenic
+CC(=C)[C@@H]1CC=C([C@H](C1)O)C,non-mutagenic
+C=CCOC(=O)CC(C)C,non-mutagenic
+COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1,non-mutagenic
+BrCc1ccc(cc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1,mutagenic
+Fc1ccc(cc1)/C=C/C(=O)c1ccccc1,non-mutagenic
+OC(=O)CCc1c[nH]c2c1cccc2,non-mutagenic
+OCc1ccnc2c1cccc2,non-mutagenic
+O=CN(C(=O)N(C)C)C,mutagenic
+ONc1ncnc2c1ncn2C,mutagenic
+O=C1OC(=O)c2c1cccc2,non-mutagenic
+N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+OCc1ccc2c3c1-c1ccccc1-c3ccc2,non-mutagenic
+NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],mutagenic
+NC(C(=O)O)CSC(=O)NCCCl,mutagenic
+[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1,mutagenic
+CCCCOCCOCCSC#N,non-mutagenic
+c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,mutagenic
+CCCCN,non-mutagenic
+[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-],mutagenic
+O(Cc1ccccc1)CC1OC1,mutagenic
+Nc1scc(n1)c1cccnc1,non-mutagenic
+O=C(Cc1ccccc1)OCc1ccccc1,non-mutagenic
+O=NN(C(=O)Oc1ccc(c(c1C)C)C)C,mutagenic
+O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1cccc3C=C2,mutagenic
+ClCc1cccnc1,mutagenic
+N[C@@H]1C[C@H]1c1ccccc1,non-mutagenic
+Cc1cccc2c1ccc1c2cc2c(c1)cccc2,mutagenic
+ClCc1ccccc1,mutagenic
+FC(c1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1)(F)F,mutagenic
+O=CN(c1ccc(cc1)[N+](=O)[O-])O,mutagenic
+COC(=O)C(Cl)C,mutagenic
+CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C,non-mutagenic
+C[C@H](CCc1ccccc1)NC[C@H](c1ccc(c(c1)C(=O)N)O)O,non-mutagenic
+CCN(CCCC(=O)O)N=O,mutagenic
+CC(=O)OCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+OCCc1ccc(cc1)[N+](=O)[O-],mutagenic
+NCC=C,non-mutagenic
+CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2,mutagenic
+COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4,mutagenic
+C[N+]1=CC=C(CC1)c1ccccc1,mutagenic
+Oc1cccc2c1nccc2,mutagenic
+O=NN(C(=O)C)C,mutagenic
+c1cc2ccc3c4c2c(c1)ccc4c1c2c3cccc2C=C1,mutagenic
+Clc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C,non-mutagenic
+CCN(C(=O)c1cccc(c1)C)CC,non-mutagenic
+Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C,non-mutagenic
+OC1C2OC2c2c(C1O)ccc1c2c(C)ccc1C,mutagenic
+Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1,mutagenic
+[O-][N+](=O)c1ccc(c(c1)Cl)Cl,mutagenic
+Nc1ccc(cc1)N(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2,non-mutagenic
+OC1c2cc3ccc4c5c3c(c2C(C(C1O)S(=O)(=O)O)O)ccc5ccc4,non-mutagenic
+ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl,mutagenic
+CCCCON(C(=O)c1ccccc1)OC(=O)C,mutagenic
+c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1,mutagenic
+OC1C(O)C(OC1n1cnc2c1ncnc2O)COP(=O)(O)O,non-mutagenic
+CC(OP(=O)(F)C)C,non-mutagenic
+[O-][N+](=O)CCl,mutagenic
+Cn1c(N)nc2c1cc1ccccc1n2,mutagenic
+CCCCCCc1ccc(cc1O)O,non-mutagenic
+CC(C(=O)O)N,non-mutagenic
+Cc1c2ccc3c(c2cc2c1cccc2)cccc3,mutagenic
+ClCc1ccc(cc1)Br,non-mutagenic
+BrCCBr,mutagenic
+ClC(=O)c1ccccc1,mutagenic
+CCCCOC(=O)c1ccc(cc1)N,non-mutagenic
+OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)c2ccccc2cc1,mutagenic
+Clc1cc([N+](=O)[O-])c(cc1Cl)Cl,mutagenic
+ClC(C#N)Cl,mutagenic
+CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,non-mutagenic
+OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,non-mutagenic
+Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O,non-mutagenic
+ONc1nc2[nH]c3c(c2cc1C)cccc3,mutagenic
+O=C(c1cccc(c1)C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,mutagenic
+ClCCCC(=O)N(c1snc2c1cccc2)C,non-mutagenic
+OS(=O)(=O)Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,non-mutagenic
+CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C,non-mutagenic
+Clc1c(Cl)ccc(c1Cl)Cl,non-mutagenic
+Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,non-mutagenic
+CCSCSP(=S)(OCC)OCC,non-mutagenic
+COC(CC(=O)C)(C)C,non-mutagenic
+N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl,mutagenic
+c1ccc(cc1)c1ccccc1c1ccccc1,non-mutagenic
+OC(=O)c1cccc(c1Cl)Cl,non-mutagenic
+N#CCc1ccc(cc1)Cl,non-mutagenic
+C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C,non-mutagenic
+NN(Cc1ccccc1)Cc1ccccc1,non-mutagenic
+O=C(C(C)C)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C(C)C,mutagenic
+O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-],mutagenic
+Oc1nc2c(o1)cccc2,non-mutagenic
+O=C(C(=C)C)OCCOCCOC(=O)C(=C)C,non-mutagenic
+OC(=O)C(CSC(=C(Cl)Cl)Cl)N,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)c(cc1)[N+](=O)[O-],mutagenic
+NC(=S)Nc1cccc2c1cccc2,mutagenic
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,non-mutagenic
+CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C,mutagenic
+CCCCCCCCC=C,non-mutagenic
+Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+OC(=O)c1ccc(cc1)Cl,non-mutagenic
+COc1ccc(cc1)CN(N=O)C,non-mutagenic
+CCc1nccc(c1)C(=S)N,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],mutagenic
+C=CC1(C)CCC2(C(C1)C(=O)CC1C32CCCC1(C(=O)O3)C)C,non-mutagenic
+Cl[C@H](C#N)Br,mutagenic
+ClC(C(=C(C(=O)O)Cl)C(Cl)Cl)Cl,mutagenic
+COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c([C@H]3[C@@H]2O3)ccc1,mutagenic
+OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCNCCCNC(=N)CC2CCC(CC2)Cl)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,mutagenic
+Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3,mutagenic
+OCCN1CC1,mutagenic
+Nc1ccc(c(c1)[N+](=O)[O-])N,mutagenic
+FC(Cl)(Cl)Cl,non-mutagenic
+Cc1cccc2c1cccn2,mutagenic
+OC/C=C(\C(=O)OC)/C=C(/C=C(/C=C/C=C(/C(=O)C12OC2C(NC1=O)(O)CCO)\C)\C)\C,mutagenic
+O1C[C@@H]1COc1ccccc1,mutagenic
+Oc1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],mutagenic
+CCN1CCOCC1,mutagenic
+COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C,mutagenic
+O=C1NC(=O)c2c1cccc2,non-mutagenic
+OCNC(=O)c1ccc(cc1)Cl,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2,mutagenic
+ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1,mutagenic
+COC(=O)C1=C(C(OC1=O)C)c1ccccc1,non-mutagenic
+ClCC(F)(F)F,non-mutagenic
+Nc1ccc(cc1)c1ccc(cc1)Cl,mutagenic
+CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CN(C(=N)N(C)C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O,mutagenic
+O=C1c2ccc3c(c2C(=O)c2c1c1sc(nc1cc2)c1ccccc1)sc(n3)c1ccccc1,non-mutagenic
+O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C,mutagenic
+Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,mutagenic
+OCC1OC(CC1O)n1ccc(=O)[nH]c1=O,non-mutagenic
+OCCc1cc(N)cc(c1N)[N+](=O)[O-],mutagenic
+NC(=O)c1ccccc1C,non-mutagenic
+OC(=O)c1c[n+]([O-])c2c([n+]1[O-])cccc2,mutagenic
+COC(=O)C1=C(C)C(OC1=O)C(C)C,mutagenic
+CC(=O)CC(O)(C)C,non-mutagenic
+OC(=O)c1cc(ccc1N)S(=O)(=O)O,non-mutagenic
+Cc1c2ccccc2c(c2-c3c4c(-c12)cccc4ccc3)C,mutagenic
+O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([C@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)N)O)C(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)Sc1ccccc1,mutagenic
+[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C,mutagenic
+ClCC(C(=C)Cl)Cl,mutagenic
+CCOC(=O)N(N=O)CC,mutagenic
+Cc1cc2cccnc2c(c1)C(=O)O,non-mutagenic
+CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,non-mutagenic
+OCCN(CCO)CCO,non-mutagenic
+Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C,non-mutagenic
+NC(=O)CBr,non-mutagenic
+CC(=O)N(c1ccc(cc1)Sc1ccccc1)O,mutagenic
+ClN1C(=O)N(C(C1=O)(C)C)Cl,non-mutagenic
+OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2O,mutagenic
+N#CCCC(=O)/C=C/c1ccc(cc1)C(=O)O,non-mutagenic
+O=C1CCc2c1ccc1c2c(C)cc2c1cccc2,mutagenic
+Clc1cccc(c1)C(=O)Cl,mutagenic
+OC(=O)c1cn2C(C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,non-mutagenic
+CC(OC(=O)C(=C)C)C,non-mutagenic
+Oc1ccc(c(c1)O)C(=O)O,non-mutagenic
+Nc1ccc(cc1)F,mutagenic
+CCOCCOC(=O)C,mutagenic
+O=C(C(Br)(C)C)Nc1ccccc1,non-mutagenic
+Nn1c2ccncc2c2c1cccc2,mutagenic
+O1CCC2(CC1)CO2,mutagenic
+Nc1scc(n1)c1ccccc1,mutagenic
+CC(C(CCl)Br)Br,mutagenic
+C=CCOc1ccccc1OCC(CNC(C)C)O,non-mutagenic
+Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,non-mutagenic
+ClC(C(Cl)Cl)Cl,non-mutagenic
+CCCOc1ccc(cc1N)N,mutagenic
+[O-][N+](=O)c1ccccc1C,non-mutagenic
+Nc1ccc(cc1)Cl,mutagenic
+COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,non-mutagenic
+OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2,mutagenic
+CC(=O)NO,mutagenic
+CSCCC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3,mutagenic
+COc1c2ccc(cc2nc2c1cco2)O,non-mutagenic
+Clc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+CSCCl,mutagenic
+O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1,non-mutagenic
+Nc1ccc(cc1Cl)NOS(=O)(=O)O,mutagenic
+ONc1ccc(c(c1)C)C,mutagenic
+Cc1cc(C)c2c(c1)c1ccccc1cc2,mutagenic
+ONC(=O)Cc1cn(cn1)N=O,mutagenic
+N#C/C(=C(/C#N)\N)/N,non-mutagenic
+O[C@@H]([C@@H](COS(=O)(=O)C)O)COS(=O)(=O)C,mutagenic
+OC(=O)/C=C/c1c[nH]cn1,non-mutagenic
+OCC1OC(CC1O)n1cc(Br)c(=O)[nH]c1=O,non-mutagenic
+Nc1cc([N+](=O)[O-])c(cc1F)N,mutagenic
+CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1,mutagenic
+C1CC[C@@H]2[C@@H](C1)CCCC2,non-mutagenic
+Cc1ccc2c(c1)ccc1c2ccc2c1cccc2,mutagenic
+Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-],non-mutagenic
+N#CCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CC,mutagenic
+COP(=O)(Oc1c(Cl)cc(cc1Cl)C)OC,non-mutagenic
+Clc1cc(N)c(c(c1)Cl)O,non-mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cc(cc2)O,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N,mutagenic
+O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O,non-mutagenic
+Clc1nncc2c1ccnc2,non-mutagenic
+COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],mutagenic
+Nc1cccc2c1cc1ccccc1c2,mutagenic
+CSCC(C(=O)O)N,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CC(=O)[C@H](O)C,non-mutagenic
+CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C,non-mutagenic
+OC(=O)c1cccc(c1)C(=O)O,non-mutagenic
+CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C,non-mutagenic
+c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1,mutagenic
+COc1c2cc3OCOc3cc2nc2c1cco2,mutagenic
+c1ccc2c(c1)cc1c3c2C=Cc3ccc1,mutagenic
+CCCCC(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+CCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCC,mutagenic
+COc1cc(N)c(cc1N)C,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N,non-mutagenic
+CC(=O)Nc1cccc(c1)C,non-mutagenic
+COc1nncc2c1ccnc2,non-mutagenic
+Nc1ncnc2c1ncn2C,mutagenic
+CN(c1ccc2c(c1C)nc(c(n2)C)C)C,mutagenic
+[O-][N+](=O)c1cc2c3ccccc3sc2c2c1cccc2,mutagenic
+CCCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,non-mutagenic
+OCCc1ccccc1[N+](=O)[O-],mutagenic
+Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1,non-mutagenic
+O=C(C(C)C)Nc1snc2c1ccc(c2)Cl,non-mutagenic
+C[C@H]1CN1,mutagenic
+Oc1ccnc2c1cccc2,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-],mutagenic
+O=C(N[C@H](C(=O)NCC(=O)O)CS/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl)CC[C@@H](C(=O)O)N,mutagenic
+CC(=O)Nc1ccc(cc1)S(=O)(=O)N,non-mutagenic
+CC(=O)Nc1snc2c1cc(Cl)cc2Cl,non-mutagenic
+Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2,non-mutagenic
+CC(CCC[C@H]([C@@H]1CC[C@H]2[C@@]1(C)CCC/C/2=C/C=C\1/C[C@@H](O)CCC1=C)C)C,non-mutagenic
+CCOCCOCC,mutagenic
+O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+CCCCCC(/C=C/C=O)O,non-mutagenic
+OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO,mutagenic
+CCOc1ccc(cc1)NO,mutagenic
+CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC,non-mutagenic
+O=C1C[C@H]2C([C@]1(C)CC2)(C)C,non-mutagenic
+O=C([C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,mutagenic
+O=C1C(=O)c2c3c1cccc3ccc2,mutagenic
+CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,non-mutagenic
+c1ccc2c(c1)nc1c(c2)cccc1,mutagenic
+OC1c2ccccc2-c2c(C1O)c1ccccc1cc2,non-mutagenic
+ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl,mutagenic
+Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,mutagenic
+Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],mutagenic
+OCNc1ncnc2c1ncn2C1OC(C(C1O)O)CO,mutagenic
+CNC[C@H](c1cccc(c1)O)O,non-mutagenic
+NC(C(=O)O)CSC(C(Cl)Cl)(F)F,non-mutagenic
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,non-mutagenic
+COc1ccc2c(c1)nc([nH]2)N,non-mutagenic
+CCC1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)c1ccccc1,mutagenic
+OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,mutagenic
+OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3,mutagenic
+NC(C(=O)O)CCS/C(=C/Cl)/Cl,mutagenic
+CCOC(=O)C[n+]1csc2c1cccc2,non-mutagenic
+[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3,non-mutagenic
+CCOC(=O)OCC,non-mutagenic
+NCCc1c[nH]c2c1cc(O)cc2,non-mutagenic
+OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C,non-mutagenic
+O=C(C(Cc1c[nH]cn1)NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc1ccccc1)NC(C(C(C1CC1)O)O)CC1CCCCC1,non-mutagenic
+O=NN1CCCN(CC1)N=O,mutagenic
+[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1,mutagenic
+CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C,mutagenic
+OC(=O)C(=O)Nc1cccc(c1)c1n[nH]nn1,non-mutagenic
+Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,non-mutagenic
+COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+c1ccc2c(c1)ccc1c2cc2cccc3c2c1C=C3,mutagenic
+OC(=O)c1ccc(o1)[N+](=O)[O-],mutagenic
+O1C[C@@H]1c1ccccc1,mutagenic
+CN(CCCNc1c2ccccc2nc2c1cccc2)C,mutagenic
+CC1OC(C)CN(C1)N=O,mutagenic
+[O-][N+](=O)c1cc(cc(c1c1ccccc1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+[O-][n+]1cccc2c1cccc2,non-mutagenic
+c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2,mutagenic
+FC(C(Cl)(F)F)(Cl)F,non-mutagenic
+O=c1ccc2c(o1)cc1c(c2)CC(O1)C(O)(C)C,mutagenic
+[O-][N+](=O)c1ccc2c(c1)csn2,mutagenic
+CCCCCCCCCCCC(=O)N(CCO)CCO,non-mutagenic
+Fc1cc2cccnc2c(c1)F,mutagenic
+Brc1ccc2c(c1)[nH]c(c2)C(=N)N,non-mutagenic
+CCNc1cccc(c1)O,mutagenic
+C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,mutagenic
+COc1cccc2c1OC1(C2(C)OO1)C,mutagenic
+CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C,mutagenic
+COC(=O)[C@@]12O[C@@]2(CC)[C@@](NC1=O)(C)O,mutagenic
+ONc1nc2c(n1C)ccc1c2cccn1,mutagenic
+Oc1ccc2c(n1)cccc2,non-mutagenic
+Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,mutagenic
+Cc1ccc(c(c1)O)N,mutagenic
+Nc1[nH]cnc2-c1ncn2,mutagenic
+Cc1ccc(c(c1)N)N,mutagenic
+c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5,mutagenic
+C=CC(=O)OCCCCOC(=O)C=C,non-mutagenic
+O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C,non-mutagenic
+C=C[C@H](c1ccc2c(c1)OCO2)O,non-mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC,mutagenic
+CC(=O)ON(c1ccccc1C)C(=O)C,non-mutagenic
+OCP(CO)(CO)CO,non-mutagenic
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3N4CC(CC3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic
+COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C,mutagenic
+NC(=O)NCC(=O)O,non-mutagenic
+CNCCO,non-mutagenic
+CCN(S(=O)(=O)c1ccc(cc1)N)CC,non-mutagenic
+OCc1ccc2c3c1Sc1cc(Cl)ccc1-c3nn2CC[N+](CC)(CC)[O-],mutagenic
+C/C=C\c1ccc(c(c1)OC)O,non-mutagenic
+CCN(CC)N,non-mutagenic
+OC1C(O)C(Oc2ccc3c(c2)c2ccc4c5c2c(c3)ccc5ccc4)OC(C1O)C(=O)O,non-mutagenic
+O=S1(=O)CCCCO1,mutagenic
+ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1,non-mutagenic
+OCC(N[C@@H]1C[C@](O)(CO)[C@@H]([C@H]([C@@H]1O)O)O)CO,non-mutagenic
+c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,mutagenic
+C[C@@H]1O[C@@H](C)O[C@H](C1)OC(=O)C,mutagenic
+ClC(=C1C=CC(=O)O1)Cl,mutagenic
+CC(NCC(c1ccc(c(c1)O)O)O)C,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl,mutagenic
+ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl,non-mutagenic
+CCSCC[C@@H](C(=O)O)N,non-mutagenic
+c1cc2ccc3c4c2c(c1)ccc4cc1c3CC[C@@H]2[C@H]1O2,mutagenic
+COC1OC(=O)C(=C1C(Cl)Cl)Cl,mutagenic
+ClC1CCN(CC1)N=O,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,mutagenic
+ONc1[nH]cnc2-c1ncn2,mutagenic
+CCOC(=O)c1ccccc1C(=O)OCC,non-mutagenic
+CN(CCCNc1c2ccccc2nc2c1c(ccc2Cl)[N+](=O)[O-])C,mutagenic
+c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2,mutagenic
+Nc1nc(N)nc(n1)Cl,non-mutagenic
+Nc1cccc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-],mutagenic
+ClC(=O)OCc1ccccc1,non-mutagenic
+COC1=C(OC)C(=O)C(=CC1=O)C,non-mutagenic
+Brc1ccc2c(c1)c(N)c1c(n2)cccc1,mutagenic
+C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC,non-mutagenic
+[O-][N+](=O)c1cc2cccc3-c4c(-c(c1)c23)cccc4,mutagenic
+[O-][N+](=O)C1CCCC1,mutagenic
+CC(c1ccc2c(c1)ccc1c2cccc1C)C,non-mutagenic
+CNC(=O)ON(C(=O)NC)C(=O)C,mutagenic
+O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](CCC(=O)O)C)C)C,non-mutagenic
+ClCCN(c1cnc(nc1O)O)CCCl,mutagenic
+CCCCCCCCCCCCCO,non-mutagenic
+NNc1nncc2c1cncc2,mutagenic
+CC(COC(=O)Cc1ccccc1)C,non-mutagenic
+CCCCCCCCCCCl,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1,mutagenic
+CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,non-mutagenic
+O=C1CCC(=O)N1c1ccc(c(c1)Cl)Cl,non-mutagenic
+CC(=O)Cl,non-mutagenic
+Clc1ncccc1Cl,mutagenic
+OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,mutagenic
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,mutagenic
+COc1ccc2c(c1)nc1c(c2OC)cco1,mutagenic
+COP(=O)(SC)SC,non-mutagenic
+COCCOCCO,non-mutagenic
+Nc1cc2ccccc2cc1N,mutagenic
+Oc1ccc2-c3ccc(c4c3C(C3c2c1C(=O)C1OC31)(O)CCC4=O)O,mutagenic
+CCOP(=O)(N(C)C)C#N,non-mutagenic
+ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C,mutagenic
+O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,non-mutagenic
+OC[C@H]1CO1,mutagenic
+[O-][N+](=O)c1ccccc1C(=O)N,mutagenic
+OC(CN=N#N)CN=N#N,mutagenic
+COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1c(c2)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+ClCc1ccc(cc1)C(F)(F)F,non-mutagenic
+Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2cccc1,mutagenic
+Clc1c2ccc3c(c2cc2c1cccc2)cccc3,mutagenic
+COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br,non-mutagenic
+[O-][N+](=O)c1nc2c(n1C)cccc2,mutagenic
+BrC[C@H]1CO1,mutagenic
+ClCCCC(=O)N(c1snc2c1cccc2)CC,non-mutagenic
+CSCNc1ccccc1,mutagenic
+[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3cccc1,mutagenic
+ClCCOC(=O)Cl,non-mutagenic
+O=C(C(C)C)Nc1snc2c1cccc2,non-mutagenic
+CC(=O)OCc1ccccc1[N+](=O)[O-],non-mutagenic
+CN(N=Nc1ccccc1)C,mutagenic
+CC(=O)Nc1nnc(s1)c1ccc(o1)[N+](=O)[O-],mutagenic
+O=C(C1OC1c1ccc(cc1)c1ccccc1)c1ccccc1,non-mutagenic
+Oc1ccc(c(c1)O)N=Nc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1O,mutagenic
+OC(=O)C(Cc1ccc(cc1)O)N,non-mutagenic
+BrCCSCC(C(=O)OC)NC(=O)C,mutagenic
+BrCC(=O)c1ccc(cc1)c1ccccc1,mutagenic
+O=C(Nc1ccc(cc1)O)CC(=O)C,non-mutagenic
+O=C1c2ccccc2-c2c1c1c(cc2)ccc2c1cccc2,non-mutagenic
+OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C,mutagenic
+CC(=O)N1CNC(=O)N(C1=O)C(=O)C,non-mutagenic
+CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C,non-mutagenic
+OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO,mutagenic
+O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1,non-mutagenic
+CCCCCCCCCCCCCC=C,non-mutagenic
+[O-][N+](=O)c1cccc2c1c(C)ccc2,mutagenic
+NC(=S)NNC(=S)N,non-mutagenic
+ONc1ccc(cc1)N=Nc1ccccc1,mutagenic
+O=C(OC[C@H]1CO1)CCCCCC(C)(C)C,mutagenic
+Nc1nc(O)c2c(n1)nn[nH]2,non-mutagenic
+CCCCOc1ccc(cn1)N=Nc1ccc(cc1)N(CC)CC,mutagenic
+CCCC(=O)Nc1snc2c1ccc(c2)Cl,non-mutagenic
+[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1,mutagenic
+O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N,non-mutagenic
+Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O,mutagenic
+CCCCCC,non-mutagenic
+[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],mutagenic
+ClCc1ccc2-c3c4c(-c2c1)cccc4ccc3,mutagenic
+OCC(Cl)Cl,mutagenic
+CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3,mutagenic
+CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C,mutagenic
+CC(=O)Nc1nc2c(n1C)ccc1c2cccn1,mutagenic
+CC1=CC(=O)CC(C1)(C)C,non-mutagenic
+OC(=O)CC[C@@H](C(=O)O)N,non-mutagenic
+ClCCN(P1(=O)OCCCN1CCCl)CCCl,mutagenic
+O=Cc1ccc2-c1cocc2COC(=O)C,mutagenic
+ClCC(C(Br)(C)C)Br,non-mutagenic
+Cc1ccccc1c1nc2c(o1)cccc2,non-mutagenic
+COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,non-mutagenic
+O=NN(Cc1ccccc1)C,mutagenic
+[O-][N+](=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1c3c(cc2)ccc1,mutagenic
+Fc1cc(cc(c1N)F)c1cc(F)c(c(c1)F)N,mutagenic
+Cc1cc(C)cc(c1)N=Nc1c(O)ccc2c1cccc2,non-mutagenic
+O=C(Nc1c(C)cccc1C)CN1CCCC1=O,non-mutagenic
+C=C[C@@](CCC=C(C)C)(O)C,non-mutagenic
+CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,mutagenic
+COc1c2cc(OC)ccc2nc2c1cco2,mutagenic
+CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O,non-mutagenic
+c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4,mutagenic
+CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+c1ccc2c(n1)c1CCC3C(c1cc2)O3,non-mutagenic
+[C-]#N,non-mutagenic
+COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],non-mutagenic
+Nc1ccc(c(c1)N)N=Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N=Nc1c(O)c2cc(N=Nc3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,mutagenic
+[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl,mutagenic
+Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,non-mutagenic
+CCc1ccccc1[N+](=O)[O-],non-mutagenic
+ClC(c1ccccc1)C(=O)Cl,mutagenic
+OC(=O)Cc1ccc(cc1)N,mutagenic
+CCCSC(=O)Cl,mutagenic
+[O-][N+](=O)NC(=N)NC,mutagenic
+[O-][N+](=O)NC(=N)NC,non-mutagenic
+Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,non-mutagenic
+COC(C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,mutagenic
+COCC12OOC2(C)c2c(O1)cccc2,mutagenic
+Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+O1COCOC1,non-mutagenic
+OCCOc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)OCCO)OCCO,non-mutagenic
+Cc1ccc2c(c1)c(C)c1c(c2C)cccc1,mutagenic
+[O-][N+](=O)c1cc2c(N)snc2cc1,mutagenic
+C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C,mutagenic
+Cl[C@@H](C(F)(F)F)Br,non-mutagenic
+NCCNCCNCCN,mutagenic
+CN(c1ccc(cc1)N=Nc1ccccc1)C,mutagenic
+CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2,non-mutagenic
+C=CCCCC[C@@H]1OC1,mutagenic
+NCCCN,non-mutagenic
+C1CC=C2C(C1)CCc1c2cccc1,mutagenic
+Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+ClCc1ccccc1CCl,non-mutagenic
+Cn1cnc(c1c1ccccc1)[N+](=O)[O-],non-mutagenic
+Cc1cc2-c3ccccc3Cc2cc1C,non-mutagenic
+O=Nc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1,mutagenic
+Nc1ccc(cc1)Oc1ccc(cc1)N,mutagenic
+OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)O)C,mutagenic
+Cc1ccc(cc1)[C@H]1OC1,mutagenic
+N=C1CCC(=N)c2c1c(O)c1c(c2O)cccc1,mutagenic
+c1cc[n+]2c(-c3cccc[n+]3CC2)c1,non-mutagenic
+OC(=O)c1cccnc1,non-mutagenic
+Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl,mutagenic
+OC1C(O)c2cccc3c2c2c1cc1ccccc1c2cc3,mutagenic
+NC(C(=O)O)CS/C=C/Cl,mutagenic
+Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3,mutagenic
+O=c1[nH][nH]c(=O)c2c1cccc2,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1,mutagenic
+CC1=C[C@@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1,mutagenic
+Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,mutagenic
+C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C,mutagenic
+c1ccc2c(c1)Sc1c(N2)cccc1,non-mutagenic
+c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1,mutagenic
+CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,mutagenic
+c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1,mutagenic
+Brc1ccc(cc1)[N+](=O)[O-],mutagenic
+ClCCCl,mutagenic
+ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl,mutagenic
+CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)C)CC,mutagenic
+COc1cc2c(cc1OC)nc1c(c2O)cccc1,mutagenic
+O=C/C(=C(/C(=O)O)\Cl)/C,mutagenic
+OCCN1CCNCC1,non-mutagenic
+Cc1cc2ccccc2c2c1cc1ccccc1c2,mutagenic
+O=CC1C=COC=C1,non-mutagenic
+CN(C=O)N,non-mutagenic
+NC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+CCCC(=O)O,non-mutagenic
+OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,mutagenic
+Oc1ccc2c(c1N=Nc1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+Nc1ccc2c(c1)c1ccccc1n2C,mutagenic
+NC(=O)N=NC(=O)N,mutagenic
+CC([N+](=O)[O-])(Cl)Cl,mutagenic
+O=C1OCC1(C)C,mutagenic
+OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])N,mutagenic
+NCCNCCNCCNCCN,mutagenic
+Oc1ncc2c3c1ccc1c3c(cc2)ccc1,non-mutagenic
+COc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+CN(CCNC(=O)c1cccn2c1nc(c2)c1ccccc1)C,mutagenic
+ClCCN(c1ccc(cc1)OCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,mutagenic
+O=C1NS(=O)(=O)c2c1cccc2,non-mutagenic
+C[C@H]1CCOS(=O)(=O)O1,mutagenic
+Clc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+CCCC[C@H](COC(=O)CCCCC(=O)OC[C@@H](CCCC)CC)CC,non-mutagenic
+CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O,non-mutagenic
+CN(c1ccc(cc1)N=Nc1ccc2c(c1)cccc2)C,mutagenic
+COO,mutagenic
+N[C@H](C(=O)O)CSCc1ccccc1,non-mutagenic
+SC(=N/C=C/N=C(S)S)S,non-mutagenic
+OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN(CCC(N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)C)N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,mutagenic
+Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+OCCN(c1ccc(cc1O)[N+](=O)[O-])CCO,mutagenic
+CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C,mutagenic
+CC(=O)Nc1cc(N=Nc2ccc(c(c2)NC(=O)C)C)ccc1C,non-mutagenic
+OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,non-mutagenic
+CC1CCCC2(C1(O)CCCC2)C,non-mutagenic
+Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl,mutagenic
+Cc1ccc2c(c1)c(N)c1c(n2)cccc1,mutagenic
+Cn1c(N)nc2c1ccc1c2nc(c(n1)c1ccccc1)c1ccccc1,non-mutagenic
+COC(C(Cl)Cl)(F)F,non-mutagenic
+[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1,mutagenic
+O=CC(=O)O,mutagenic
+Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl,mutagenic
+CC(=O)CCOOCCC(=O)C,non-mutagenic
+c1ccc(cc1)C(c1ccccc1)c1ccccc1,non-mutagenic
+OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2N,mutagenic
+O=NN(Cc1ccc(cc1)C(=O)O)C,non-mutagenic
+NC(C(=O)O)CCCCNCC(C(=O)O)N,non-mutagenic
+O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C,mutagenic
+Clc1cccc2c1cccc2,mutagenic
+CNNCc1ccc(cc1)C(=O)NC(C)C,non-mutagenic
+CCN1CCNC(=O)C1=O,non-mutagenic
+[O-][N+](=O)c1cccc2c1cccc2,mutagenic
+OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1cccc2c1c1ccccc1o2,mutagenic
+Cn1c(=O)n(C)c2c(c1=O)nc[nH]2,non-mutagenic
+[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-],non-mutagenic
+Oc1ccc(c2c1cccc2)O,mutagenic
+COP(=O)(OC=C(Cl)Cl)OC,mutagenic
+CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C,non-mutagenic
+c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,mutagenic
+c1ccc2c(n1)C1OC1C1C2O1,non-mutagenic
+CCCOC(=O)c1ccc(cc1)O,non-mutagenic
+O=C1C=CC(=NC(=O)C)C=C1,non-mutagenic
+FCC(F)(F)F,non-mutagenic
+O=C1c2ccccc2-c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(-c3c(C1=O)cccc3)cc2,mutagenic
+Nc1cc(Cl)cc(c1)Cl,non-mutagenic
+O1CCOCCOc2c(OCCOCC1)cccc2,non-mutagenic
+COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O,non-mutagenic
+COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F,non-mutagenic
+COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O,non-mutagenic
+O=C1C=CC2=[N+](C(/C(=N/c3ccccc3)/C2=C1)(c1ccccc1)c1ccccc1)[O-],non-mutagenic
+OC1OC(=O)C=C1CCl,mutagenic
+CC(c1ccccc1)CCN=N#N,mutagenic
+CCOc1ccc(cc1)N(C(=O)C)O,mutagenic
+OC(=O)C(c1ccc(cc1)Oc1nccs1)C,non-mutagenic
+CCC(=O)O,non-mutagenic
+CCOC(=O)c1ccc(cc1)N(C=O)O,non-mutagenic
+CCN=C=S,non-mutagenic
+c1ccc2c(n1)c1[nH]ccc1cc2,non-mutagenic
+OO[C@@H]1CCCc2c1cccc2,mutagenic
+BrCC(=C)Br,mutagenic
+O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2,non-mutagenic
+[O-][N+](=O)c1ccccc1C(=O)O,mutagenic
+Cc1ccc(c(c1)O)O,non-mutagenic
+CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C,non-mutagenic
+Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C,non-mutagenic
+Nc1cccc(c1)Cl,non-mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/OCC(O)C,mutagenic
+C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,mutagenic
+COc1ccc(c2c1C(=O)c1ccccc1C2=O)N,mutagenic
+Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-],mutagenic
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O)C[C@](C2)(O)C(=O)C,mutagenic
+C[Si](N=N#N)(C)C,mutagenic
+CC#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,mutagenic
+c1ccc(cc1)P(c1ccccc1)c1ccccc1,non-mutagenic
+ONC(=O)c1ccc2c(c1)cccc2,mutagenic
+N#Cc1ccc2c(c1)nc([nH]2)N,mutagenic
+CC12OOC1Oc1c2cccc1,mutagenic
+Oc1ccc(c(c1Cl)Cl)Cl,non-mutagenic
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,mutagenic
+Clc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],non-mutagenic
+CCCCN(/C(=N/O)/C=O)N=O,mutagenic
+CNc1ccc(cc1)[N+](=O)[O-],mutagenic
+C(C[C@@H]1OC1)CC[C@@H]1OC1,mutagenic
+O=CCC(C)C,non-mutagenic
+OC1C(O)C2OC2c2c1ccc1c2c2ccccc2c2c1cccc2,mutagenic
+CC(=O)Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(O)C,non-mutagenic
+CCl,mutagenic
+O=C1NCC(=O)N1,non-mutagenic
+Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O,mutagenic
+COC[C@H]1CO1,mutagenic
+COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-],non-mutagenic
+NN(c1ccc(cc1)C)c1ccc(cc1)C,mutagenic
+Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,mutagenic
+OC(=O)CCl,non-mutagenic
+ClCC(CCl)Br,mutagenic
+CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C,non-mutagenic
+O=NN(C(=O)c1n(C)cnc1N(N=O)C)C,mutagenic
+c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3,mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1C,mutagenic
+CC(=N)S,non-mutagenic
+COc1nsc2c1ccc(c2)N,mutagenic
+[O-][N+](=O)c1ccccc1O,non-mutagenic
+Cc1cnc2c(n1)c1nc(n(c1cc2C)C)N,mutagenic
+Nc1ccc(cc1)/C=C/c1ccccc1,mutagenic
+O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3,mutagenic
+OC1CCCc2c1cc1ccc3c4c1c2ccc4c(cc3)[N+](=O)[O-],mutagenic
+CCCCCCC1OC1,non-mutagenic
+c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,mutagenic
+NNC(=O)N,non-mutagenic
+CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1,mutagenic
+Nn1nnc2-c(c1O)nc1c2cccc1,mutagenic
+N#N=NCC(C(C(C(CO)O)O)O)O,mutagenic
+NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+c1ccc(cc1)Oc1ccc(cc1)/C=N/N1N=Nc2c(C1)[nH]c1c2cccc1,non-mutagenic
+N#Cc1cccc(c1)/C=C/c1ccc(cc1)N,mutagenic
+COc1cc(O)ccc1Nc1c2ccccc2nc2c1cccc2,mutagenic
+Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3,mutagenic
+O=c1ccc2c(o1)cccc2,mutagenic
+Clc1nncc2c1cccn2,non-mutagenic
+CCN(C(=O)N(C)C)N=O,mutagenic
+O=NN1CCCCCCCCCCCC1,mutagenic
+Nc1cc([N+](=O)[O-])c(c(c1C)C)N,mutagenic
+O=NN(Cc1ccc(cc1)C)C,non-mutagenic
+O=Nc1cc(ccc1C)[N+](=O)[O-],mutagenic
+Cc1cccc(c1N)C,mutagenic
+Cc1cccc(c1N)C,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)C)N,mutagenic
+Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C,non-mutagenic
+CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N,mutagenic
+NNc1ccccc1,mutagenic
+O=C1c2ccccc2CCc2c1cccc2,non-mutagenic
+CC(N)(C)C,non-mutagenic
+O=C1C=CC(=O)O1,non-mutagenic
+c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1,mutagenic
+Cc1cccc2c1nccc2,mutagenic
+CCCC[C@@H](COC(=O)c1cccc(c1)C(=O)OC[C@H](CCCC)CC)CC,non-mutagenic
+O1CC1Oc1ccccc1,mutagenic
+Oc1ccc(c(c1)C(C)(C)C)O,non-mutagenic
+COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4,non-mutagenic
+CC/C=C/C=C/C=C/C=C/OCC(CO)O,mutagenic
+O=Nc1cccc(c1)c1ccccc1,mutagenic
+ClCCC(=O)N(c1snc2c1cccc2)CC,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1CCC2,mutagenic
+CC(c1c(C)n(n(c1=O)c1ccccc1)C)C,non-mutagenic
+S(Cc1ccccc1)SCc1ccccc1,mutagenic
+Nc1cc2nc3cc(N)c(cc3cc2cc1C)C,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCCC2,mutagenic
+OCCNC(=O)N(CCCl)N=O,mutagenic
+[CH2-][N+](=O)[O-],non-mutagenic
+Nc1cc(N)c(cc1N=Nc1ccccc1)C,mutagenic
+Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(cc1C)O)C,non-mutagenic
+CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC,non-mutagenic
+CN(c1ccc2c(c1)nc1c(c2)ccc(c1)N(C)C)C,mutagenic
+O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1,mutagenic
+OC(=O)C1CC=C(C=C1)OP1(Oc2ccc(cc2)C(=O)O)NP(Oc2ccc(cc2)C(=O)O)(Oc2ccc(cc2)C(=O)O)NP(N1)(Oc1ccc(cc1)C(=O)O)Oc1ccc(cc1)C(=O)O,non-mutagenic
+CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO,non-mutagenic
+Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+IC(I)I,mutagenic
+ClCBr,mutagenic
+O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1,non-mutagenic
+CCCCC(=O)Nc1snc2c1cc(Cl)cc2,non-mutagenic
+C=CC(=O)OCCCCCOC(=O)C=C,non-mutagenic
+CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC,non-mutagenic
+Cc1ccc(cc1NCC)O,mutagenic
+Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,mutagenic
+c1ccc2c(c1)[nH]cc2,non-mutagenic
+COc1ccc(cc1)OC,non-mutagenic
+O=NN1CCC[C@@H]1c1cccnc1,mutagenic
+CCCCCCCCO,non-mutagenic
+[O-][N+](=O)c1cccc(c1Cl)Cl,non-mutagenic
+O=C/C=C/C=O,mutagenic
+Nc1ccccc1N,mutagenic
+Cc1cc2c(C)cccc2c2c1c1ccccc1cc2,mutagenic
+[O-][N+](=O)c1c2CCC=Cc2c2c3c1ccc1c3c(cc2)ccc1,non-mutagenic
+O=C1c2ccccc2CN2N1Cc1ccccc1C2=O,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1,mutagenic
+CC1CS1,non-mutagenic
+[O-][N+](=O)c1scc(c1)C(=O)N,mutagenic
+c1ccc2c(n1)c1ncccc1cc2,non-mutagenic
+c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2,mutagenic
+C/C=C/C,non-mutagenic
+O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,mutagenic
+c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,mutagenic
+CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)N,non-mutagenic
+OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)C1CC1,non-mutagenic
+[O-][N+](=O)c1cc2c(Cl)nsc2cc1,mutagenic
+[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,mutagenic
+O=C1c2ccccc2Cc2c1cccc2,mutagenic
+Nc1ccc(c(c1)N)Cl,mutagenic
+Fc1ccccn1,mutagenic
+Oc1c2ccccc2cc2c1ccc(c2O)O,mutagenic
+CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,non-mutagenic
+COC(=O)C(=C)C#N,mutagenic
+O=Nc1ccc(cc1)Oc1ccccc1,mutagenic
+[O-][N+](=O)c1ccccc1,non-mutagenic
+O=C=S,mutagenic
+NC(C(=O)O)CSC(C(Br)Cl)(F)F,mutagenic
+C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O,non-mutagenic
+CC(c1ccccc1)N(C)C,non-mutagenic
+[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1c(cc2[N+](=O)[O-])cccc1[N+](=O)[O-],mutagenic
+CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,mutagenic
+[O-][N+](=O)C1=Cc2c3c1cc1cc4ccccc4cc1c3ccc2,mutagenic
+CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC,non-mutagenic
+NNc1scc(n1)c1ccc(cc1)N,mutagenic
+Cc1ccc(cc1)NN=NCc1ccccc1,mutagenic
+CCCCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)CCC(C(=O)N)NC(=O)C(NC(=O)C(OC(C(C(CO)O)O)C(NC(=O)C)C=O)C)C,non-mutagenic
+C[C@H]1CO1,mutagenic
+OC1=C/C(=N\c2ccc(cc2)[N+](=O)[O-])/C(=O)C=C1c1nnc(s1)NC(=O)c1ccccc1,mutagenic
+Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+O=C(C(F)(F)F)C(F)(F)F,non-mutagenic
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,non-mutagenic
+COCCc1ccc(cc1)OCC(CNC(C)C)O,non-mutagenic
+OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CC1(OC1)c1ccc(cc1)c1ccccc1,mutagenic
+O=C/C(=C(/C(=O)O)\Cl)/Cl,mutagenic
+CCCCCC(=O)O,non-mutagenic
+Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl,non-mutagenic
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,mutagenic
+O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C,non-mutagenic
+Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,non-mutagenic
+CC(=O)Nc1ccc(cc1)Sc1ccccc1,mutagenic
+N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,mutagenic
+ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,non-mutagenic
+CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1,non-mutagenic
+OC(=O)C(C(C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,non-mutagenic
+COc1ccccc1N=Nc1c(O)ccc2c1cccc2,mutagenic
+O=CN(c1ccc2c(c1)cccc2)O,mutagenic
+CC(=O)c1ccco1,mutagenic
+CCCCNCC,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1-c1ccccc1-c3ccc2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)ncn2C,non-mutagenic
+COc1ccccc1c1ccccc1,non-mutagenic
+CC(CC(=O)CC(C)C)C,non-mutagenic
+Brc1ccc(cc1)/C=C/C(=O)c1ccccc1,non-mutagenic
+CNP1(NC)NP(NC)(NC)NP(N1)(NC)NC,non-mutagenic
+Nc1ccc(cc1)CCc1ccccc1,mutagenic
+CCOC(=O)Nc1cccc2c1nc1-c2c[nH]cc1,non-mutagenic
+Fc1ccc2-c3c(C(c2c1)C)cccc3,mutagenic
+Nc1cccc2c1C(=O)c1cccc(c1C2=O)N,mutagenic
+CCn1c2ccc(cc2c2c1cccc2)N,mutagenic
+Cc1cccc2c1N(C)C1=Nc3c(C1C2C)cccc3,mutagenic
+OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC,mutagenic
+CCCCN(CCC(=O)OC)N=O,mutagenic
+Clc1ccc(c(c1)N)[N+](=O)[O-],mutagenic
+COCC=O,mutagenic
+Cc1scc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+CN(N=Nc1ccc(cc1)[N+](=O)[O-])C,mutagenic
+ONc1cc(C)ccc1C,mutagenic
+c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)N3)cccc4,mutagenic
+O=NN1CN2CN(C1)CN(C2)N=O,mutagenic
+NNc1nc2c(s1)c1c(cc2)nc2c(c1O)cccc2,mutagenic
+OC(=O)[C@H](Br)Cl,mutagenic
+NC(=O)C1CO1,mutagenic
+COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C,non-mutagenic
+Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N,mutagenic
+O=C1c2cc(ccc2-c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1,non-mutagenic
+SC[C@@H](C(=O)O)NC(=O)C,mutagenic
+CC1=Cc2nc3c(c(c2C(C1O)O)C)ccc1c3cccc1,mutagenic
+CCCCON=O,mutagenic
+ClC[C@@H]1O[C@H](CCl)O[C@@H](O1)CCl,mutagenic
+Fc1ccc2c(n1)cccc2,non-mutagenic
+N1CCN(CC1)c1ccccc1,non-mutagenic
+COC(C)(C)C,non-mutagenic
+CN(CCNS(=O)(=O)c1cccc2c1nccc2)C,non-mutagenic
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,non-mutagenic
+Oc1ccccc1c1ccccc1O,non-mutagenic
+COc1cc(C=O)ccc1OC,non-mutagenic
+ClCc1ccc(cc1)CCl,non-mutagenic
+Oc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,mutagenic
+Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+CC(=O)OCN([N+](=O)[O-])C,mutagenic
+CC(c1c(N)ccc2-c3c(Cc12)cccc3)C,mutagenic
+Cc1cccc2-c3c(C(c12)C)cccc3,mutagenic
+[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],mutagenic
+CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC,non-mutagenic
+CCCCON(C(=O)c1ccc(cc1)OC)OC(=O)C,mutagenic
+Br[C@@H]1CC[C@H](Br)[C@H](Br)CC[C@H]([C@H](CC[C@H]1Br)Br)Br,non-mutagenic
+CN(C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C,mutagenic
+c1ccc2-c3ccc4c(c3C3C(c2c1)O3)cccc4,mutagenic
+CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC,mutagenic
+OC(=O)C(CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,mutagenic
+COc1cc(OC)c(c(c1)n1c(cc(=O)c(c1c1ccc(cc1)F)C)c1ccccc1)Cl,non-mutagenic
+Nc1c2cc(C)ccc2nc2c1cc(C)cc2,mutagenic
+FC(C(C(F)(F)F)F)F,non-mutagenic
+Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C,non-mutagenic
+CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C,mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,mutagenic
+CC(=O)Nc1cccc(c1C)N=Nc1cccc(c1C)NC(=O)C,non-mutagenic
+CNC(=O)NC,non-mutagenic
+CCCC[C@H](COCCC#N)CC,non-mutagenic
+OC(=O)CCCCCCCCCCCNC(=O)C1CC(N(C1(C)C)O)(C)C,non-mutagenic
+O=C1CCCc2c1cc(C)c1c2ccc2c1cccc2,mutagenic
+COc1cc(C=O)ccc1O,non-mutagenic
+CCNS(=O)(=O)c1ccc(cc1)C,non-mutagenic
+N#CCC[C@H](C#N)C,mutagenic
+Cc1c2ccc3c(c2nc2c1cccc2)cccc3,mutagenic
+O=C(C(c1ccccc1)N)NC1C(=O)N2C1SC(C2C(=O)OCc1oc(=O)oc1C)(C)C,non-mutagenic
+O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1,non-mutagenic
+CNCCCN1c2ccccc2CCc2c1cccc2,non-mutagenic
+Clc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,non-mutagenic
+Cc1c(C)ccc(c1C)C,non-mutagenic
+O=NN(C(C(=O)C)OC(=O)C)C,mutagenic
+[O-][N+](=O)C1=Cc2c3c1cccc3c1c(c2)cc2c(c1)cccc2,mutagenic
+O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3,mutagenic
+O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,non-mutagenic
+CCCCCC(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)(O)C,non-mutagenic
+CC(=O)Nc1ccc(cc1)O,non-mutagenic
+[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],mutagenic
+N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,mutagenic
+O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C,non-mutagenic
+OC(=O)Cc1cccc(c1)[N+](=O)[O-],non-mutagenic
+Cc1cc(C)c(c(c1)C)C,non-mutagenic
+CC(=O)N,non-mutagenic
+ClC/C(=C(\C(=O)O)/Cl)/C=O,mutagenic
+CC(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+ClCC(=O)Nc1snc2c1ccc(c2)Cl,mutagenic
+Clc1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl,non-mutagenic
+CC(c1ccc(cc1)OC[C@@H]1OC1)(C)C,mutagenic
+ONc1cc2c([nH]1)cccc2,mutagenic
+Cc1cnc2c(n1)c(C)c(c1c2nc(n1C)N)C,mutagenic
+CC1CN(N=O)CC(N1C(=O)c1ccccc1)C,non-mutagenic
+Nc1ccc(cc1C)S(=O)(=O)O,non-mutagenic
+O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O,non-mutagenic
+Nc1c(C)cc(c(c1C)[N+](=O)[O-])N,non-mutagenic
+CC(O)(C)C,non-mutagenic
+CC(CC(=O)Nc1snc2c1cc(Cl)cc2)C,non-mutagenic
+O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,mutagenic
+NCN,mutagenic
+ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,non-mutagenic
+CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O,non-mutagenic
+CCCCOCCOCCO,non-mutagenic
+CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,mutagenic
+BrCC(COP(=O)(OCC(CBr)Br)O)Br,mutagenic
+OCc1ccc(o1)C=O,mutagenic
+Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)cc2,mutagenic
+CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC,non-mutagenic
+C[C@H](CN)O,mutagenic
+ClN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC,mutagenic
+ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3,mutagenic
+OC(=O)C1CSSC(C(=O)N1)(C)C,non-mutagenic
+[O-][N+](=O)c1cccc2c1oc1c2cccc1,mutagenic
+COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,mutagenic
+ClC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,non-mutagenic
+O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,non-mutagenic
+O=Cc1ccccc1O,non-mutagenic
+OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O,mutagenic
+CCOc1cccc(c1)N,mutagenic
+CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,non-mutagenic
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,mutagenic
+C=CC(=O)OCC(C)(C)C,non-mutagenic
+[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3,mutagenic
+O=C1c2ccccc2C(=O)c2c1ccc(c2[N+](=O)[O-])C,mutagenic
+Oc1ccc(c(c1)Cl)Cl,non-mutagenic
+O(Cc1ccccc1)Cc1ccccc1,non-mutagenic
+Cc1ccc(cc1)CC[C@@H]1OC1,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2c2ccc3c(c2cc1)cccc3,mutagenic
+O=C1OC(=O)c2c1cc(cc2)C(=O)O,non-mutagenic
+C[n+]1c2ccccc2c(c2c1cccc2)N,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2[N+](=O)[O-])cccc3,mutagenic
+Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+O=C(c1ccccc1)/C=C/c1ccc(cc1)Oc1ccccc1,non-mutagenic
+COc1ccc(cc1N)C,mutagenic
+CCCCC=C,non-mutagenic
+CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1,mutagenic
+FC(C(Cl)(Cl)F)(Cl)Cl,mutagenic
+CC/C=C/CC/C=C/C=O,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2cccn1,non-mutagenic
+CCCC[C@H](COC[C@H]1CO1)CC,mutagenic
+Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O,non-mutagenic
+CCN(c1ccccc1)Cc1ccccc1,non-mutagenic
+COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,non-mutagenic
+CCCCN(C[C@H](C1=CC(=[N+]=[N-])C(=O)C=C1)O)N=O,mutagenic
+Oc1c(O)cccc1O,mutagenic
+COS(=O)(=O)OC,mutagenic
+CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,mutagenic
+NN(c1ccccc1)c1ccccc1,non-mutagenic
+CCN=[N+](C)[O-],non-mutagenic
+[O-][N+](=O)c1ccc2-c3cc4CCc5c(-c4cc3CCc2c1)cccc5,mutagenic
+OOC([C@@H]1CC[C@H](CC1)C)(C)C,mutagenic
+OC(=O)/C=C/C=C/C(=O)O,non-mutagenic
+O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-],non-mutagenic
+CC(CCON=O)C,mutagenic
+CCNC(=O)CCC(C(=O)O)N,non-mutagenic
+CCCCC/C=C\C=C/C=O,non-mutagenic
+CCCN(C(=O)N)N=O,mutagenic
+CCCCCCCC/C=C\CCCCCCCC(=O)OC,non-mutagenic
+Fc1ccc(c(c1)F)N,mutagenic
+[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,non-mutagenic
+OC(COc1cccc2c1C=CC2)CNC(C)C,non-mutagenic
+c1ccc2c(c1)c1ccc3c(c1cc2)nccc3,mutagenic
+ClCC(=O)N(c1snc2c1cccc2)C,non-mutagenic
+CCCCCCCCS(=O)[C@@H](Cc1ccc2c(c1)OCO2)C,non-mutagenic
+CCCCC(=C)C=O,mutagenic
+Nc1ccc(cc1)Sc1ccc(cc1)N,mutagenic
+COc1ccc(c(c1)OC)N,mutagenic
+CC(=O)N(C)C,non-mutagenic
+COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](Cl)[C@H](C(=O)c1c(=O)o2)Cl)C=CO3,mutagenic
+OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],mutagenic
+OC(=O)C1OC(Oc2cccc3c2cc2ccc4c5c2c3ccc5ccc4)C(C(C1O)O)O,non-mutagenic
+CCN(CCOc1ccc2-c3c(C(=O)c2c1)cc(cc3)OCCN(CC)CC)CC,mutagenic
+O1CCOCCOCCOCCOCCOCC1,non-mutagenic
+CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC,non-mutagenic
+O=C1C(c2ccc3c(n2)cccc3)C(=O)c2c1cccc2,mutagenic
+CC(=O)O,non-mutagenic
+Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C,mutagenic
+ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,non-mutagenic
+CCN(CC)CC,non-mutagenic
+BrCc1cccc2-c3c4c(-c12)cccc4ccc3,mutagenic
+N#N=NCC(Cn1cnc2c1nc(N)nc2N)O,mutagenic
+O=C=NC1CCCCC1,non-mutagenic
+C=CC(=O)OCCCCCCOC(=O)C=C,non-mutagenic
+O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1,mutagenic
+CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl,non-mutagenic
+O=Cc1ccc(cc1)O,non-mutagenic
+CCCSSCC=C,non-mutagenic
+OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2,non-mutagenic
+NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C,mutagenic
+Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+Clc1cc(N)c(c(c1)S(=O)(=O)O)O,non-mutagenic
+c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,non-mutagenic
+C1CCCC1,non-mutagenic
+ClC(C(Cl)(Cl)Cl)Cl,non-mutagenic
+ONc1ccc(cc1C)C,mutagenic
+CSSC,non-mutagenic
+COc1cccc2c1nc1occc1c2OC,mutagenic
+Cc1c(C)cccc1C,mutagenic
+Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,non-mutagenic
+N[C@@H](C(=O)O)Cc1ccc(cc1)F,non-mutagenic
+NC(C(=O)O)CSC(C(Br)Br)(F)F,mutagenic
+Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O,non-mutagenic
+OC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2,mutagenic
+COc1nncc2c1nccc2,non-mutagenic
+Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,mutagenic
+COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,mutagenic
+N#N=NCC(Cn1cnc2c1ncnc2SC)O,mutagenic
+COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC,non-mutagenic
+BrCCC(=O)N1CCN(CC1)C(=O)CCBr,mutagenic
+Clc1ccc(cc1)c1nc2c(o1)cccc2,non-mutagenic
+OC1CCCCC1,non-mutagenic
+N#N=Nc1ccc(c(c1)[N+](=O)[O-])F,mutagenic
+[O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O,mutagenic
+CCCCN(CC)CC,non-mutagenic
+CC(COC(=O)C(=C)C)C,non-mutagenic
+Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl,mutagenic
+Oc1cc2c3c4c1cccc4ccc3cc1c2cccc1,mutagenic
+O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1,mutagenic
+O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O,mutagenic
+[O-][N+](=O)c1ccccc1Nc1ccccc1,non-mutagenic
+Clc1ccc(c(c1)Cl)O,non-mutagenic
+C[C@@H]1CN(N=O)[C@H](CN1N=O)C,mutagenic
+Clc1ccc(cc1)C(=O)Cl,non-mutagenic
+O=C(c1ccccc1O)OCc1ccccc1,non-mutagenic
+OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O,non-mutagenic
+ClC(=O)CCc1ccccc1,mutagenic
+Nc1ccc2c(c1)nc1c(c2N)cccc1,mutagenic
+NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,non-mutagenic
+CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1,mutagenic
+FC(C(F)(F)F)C(F)(F)F,non-mutagenic
+ClCC(CBr)(Br)C,non-mutagenic
+Nc1ccc(cc1)N=Nc1ccc(cc1)N,mutagenic
+O=C(Nc1ccccc1)CC(=O)C,non-mutagenic
+c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-],mutagenic
+Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+ClC/C=C/CCl,mutagenic
+ONc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+Cc1ccccc1Br,non-mutagenic
+OCCN=N#N,mutagenic
+Nc1ccc(cc1)N,mutagenic
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1C(=O)C)O,non-mutagenic
+[O-][N+](=O)c1cc(ccc1O)c1ccccc1,non-mutagenic
+O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,mutagenic
+O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N,mutagenic
+Clc1c(O)cccc1Cl,non-mutagenic
+[O-][N+](=O)c1ccccc1C(=O)Cl,mutagenic
+CCNC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O,non-mutagenic
+Nc1sc2c(n1)c(Cl)ccc2,non-mutagenic
+CC(c1cc(N)c(cc1N)[N+](=O)[O-])C,mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl,mutagenic
+CCn1c(N)nc2c1ccc1c2ncc(n1)C,mutagenic
+[O-][N+](=O)NC(=N)N(N=O)CCCCCC,mutagenic
+Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(C(C)(C)C)OP(=O)(Cl)C,non-mutagenic
+O=C1C=CC(=O)C(=C1)C(C)(C)C,mutagenic
+CCCCON(C(=O)c1ccc(cc1)Br)OC(=O)C,mutagenic
+Cc1cccc2c1-c1ccccc1C2C,mutagenic
+O=C1C=Cc2c(C1=O)ccc1c2c(C)cc2c1cccc2,mutagenic
+OCCN(CCO)C,non-mutagenic
+C/C=C\C=C/C(=O)O,non-mutagenic
+C[C@@H]1CCc2c1ccc1c2ccc2c1cccc2,mutagenic
+Sc1nc2c([nH]1)cccc2,non-mutagenic
+Ic1ccc(cc1)N=N/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/c1ccccc1,non-mutagenic
+[O-][n+]1cccc2c1C1OC1C=C2,non-mutagenic
+ON1c2ccccc2/C(=N\c2ccccc2)/C1(c1ccccc1)c1ccccc1,non-mutagenic
+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C,mutagenic
+OC(=O)CCN[N+](C)(C)C,non-mutagenic
+[O-][N+](=O)C1=Cc2c3c(O1)cccc3ccc2,mutagenic
+BrCCC(Br)Br,mutagenic
+CC1=CC(=O)C(=CC1=O)C,non-mutagenic
+O[C@H]1C(OC[C@H]([C@@H]1O)O)Nc1ccc(cc1)C,mutagenic
+BrCCOC(=O)CC(C(=O)OCCBr)O,mutagenic
+CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C,mutagenic
+CCSC(=O)Cl,non-mutagenic
+CCN(c1ccccc1)CC,non-mutagenic
+O=C1c2ccccc2C(=O)C1(O)O,non-mutagenic
+CCCCN(C(=O)N)N=O,mutagenic
+CN1CCC(=CC1)c1ccccc1,non-mutagenic
+ClCCN(c1ccc2c(c1)oc(c2)[N+](=O)[O-])CCCl,mutagenic
+Cc1ccc(c(c1)C)/N=C/N=C/N(c1ccc(cc1C)C)C,non-mutagenic
+COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,mutagenic
+COc1cc(ccc1N=N[C@@H](C(=O)Nc1ccccc1OC)C(=O)C)[N+](=O)[O-],non-mutagenic
+OC1C=Cc2c(C1O)cc1c(c2)ccc(c1)[N+](=O)[O-],mutagenic
+O=NN(CC(=O)C)COC(=O)C,mutagenic
+COc1ccc(cc1)/C(=C\C(=O)O)/Br,mutagenic
+ClC[C@H](O[C@@H](CCl)C)C,mutagenic
+Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+COC(=O)c1ccc(cc1)C,non-mutagenic
+CC(=O)OCc1ccco1,mutagenic
+CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C,non-mutagenic
+CNS(=O)(=O)c1ccc(cc1)N,non-mutagenic
+Cc1c2cccc(c2nc2c1ccc1c2cccc1)C,mutagenic
+CCc1ccccc1N,non-mutagenic
+C1=COc2c(C=C1)c1cc3ccccc3cc1c1c2cccc1,mutagenic
+C1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+[O-][N+](=O)c1ccc(cc1)N=Nc1ccccc1,mutagenic
+C=CC(=C)CCC=C(C)C,non-mutagenic
+Cc1cc(cc(c1)C)[N+](=O)[O-],mutagenic
+Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O,mutagenic
+CCCOC(=O)c1cc(O)c(c(c1)O)O,non-mutagenic
+ClCCN(c1ccc2c(c1)cccc2)CCCl,mutagenic
+OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,mutagenic
+O=C=Nc1ccc(c(c1)N=C=O)C,mutagenic
+ClC(=C)C#N,non-mutagenic
+COc1ccc2c(c1)[nH]c1c2CCN=C1C,non-mutagenic
+COc1cccc(c1)/C=C/c1ccc(cc1)N,mutagenic
+OCCN(N=O)CC,mutagenic
+Clc1ccc2c(c1)nc(n2C)N,mutagenic
+OC(=O)c1cccc(c1C)[N+](=O)[O-],mutagenic
+ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,mutagenic
+OCC1OC(CC1O)n1cnc2c1nc(O)nc2N,non-mutagenic
+Oc1ncnc2c1cccc2,non-mutagenic
+O=CC(=C(Cl)Cl)C(Cl)Cl,mutagenic
+CC(=O)OCc1ccc2c(c1)OCO2,non-mutagenic
+ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl,mutagenic
+OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,mutagenic
+Nc1ccc2c(c1)cns2,mutagenic
+[O-][N+](=O)c1ccc(cc1)c1nc2-c(c([nH]1)N)ncn2,mutagenic
+Sc1nc2c(s1)cccc2,non-mutagenic
+N#CCC[C@](C#N)(CBr)Br,non-mutagenic
+COc1ccc(cc1)N=[N+](c1ccc(cc1)OC)[O-],mutagenic
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,mutagenic
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,non-mutagenic
+CCOc1ccc(cc1)[N+](=O)[O-],mutagenic
+NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1,non-mutagenic
+Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl,mutagenic
+ClCCN(C(=O)NC1CCCCC1)N=O,mutagenic
+Cc1ccccc1N=Nc1ccc(cc1)N(C)C,non-mutagenic
+[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)ccc(c1)[N+](=O)[O-],mutagenic
+O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,mutagenic
+Nc1ccc(c(c1)Cl)c1ccc(cc1Cl)N,mutagenic
+OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(=C)C1)O)C,mutagenic
+O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O,non-mutagenic
+CCCC[C@@H](C(=O)O)CC,non-mutagenic
+Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C,non-mutagenic
+CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC,non-mutagenic
+COC(=O)c1ccc(cc1)C=O,non-mutagenic
+CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O,non-mutagenic
+ClC1=CC(=O)C(C1=O)(Cl)Cl,mutagenic
+O=CC1C(=CCC2C1(C)CCC1C2(C)CCCC1(C)C)C=O,non-mutagenic
+N#N=Nc1nc2c(n1C)cccc2,mutagenic
+CN(CCN(c1ccccn1)Cc1ccc(cc1)O)C,non-mutagenic
+CC1OC(=O)c2c(C1)ccc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1,non-mutagenic
+OC(=O)C(CC(=O)O)(CC(=O)O)O,non-mutagenic
+O=CNc1scc(n1)c1scc(c1)[N+](=O)[O-],mutagenic
+CCC(=O)/C=C/C1C(=CCCC1(C)C)C,non-mutagenic
+c1ccc(cc1)NNc1ccccc1,mutagenic
+CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1,non-mutagenic
+CCCN(CCC)CCC,non-mutagenic
+O=C1NC(=O)C(=C(Cl)Cl)C1,mutagenic
+NC(C(=O)O)C(C)C,non-mutagenic
+CCCCCC(=O)OCC=C,non-mutagenic
+Nc1cccc(c1)C(F)(F)F,non-mutagenic
+COc1cc(ccc1NC(=O)C)[N+](=O)[O-],mutagenic
+CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CC2([C@H]3[C@]1(C)CC[C@@H](C3)Br)S(=O)(=O)CCS2(=O)=O)C)C,mutagenic
+CNS(=O)(=O)c1ccc(cc1)NC(=O)C,non-mutagenic
+OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1CCCCc1c1c3c(cc2)ccc1,mutagenic
+O=NN(c1ccncc1)C,non-mutagenic
+COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC,non-mutagenic
+CNC(=O)O/N=C\C(SC)(C)C,non-mutagenic
+CC(=O)Nc1snc2c1cccc2,mutagenic
+C=CCN(C1c2ccccc2-c2c(C1N1C3C1c1ccccc1-c1c3cccc1)cccc2)CC=C,non-mutagenic
+[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C,mutagenic
+OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCc2nc[nH]c2)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2nc[nH]c2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,mutagenic
+Fc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+ClC/C(=C(\C(=O)O)/Cl)/C(=O)O,non-mutagenic
+CCCNc1snc2c1cccc2,non-mutagenic
+N#Cc1ccc2c(c1)nc(n2C)N,mutagenic
+O=C(C1OC1)NCc1ccccc1,mutagenic
+[O-][N+](=O)c1cncn1C,mutagenic
+O=S1(=O)OCCCO1,mutagenic
+OC(=O)Cc1ccc(cc1)Cl,non-mutagenic
+Oc1cccc(c1)N(C)C,mutagenic
+Nc1c2ccccc2cc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl,mutagenic
+CCc1cccc(c1N)CC,mutagenic
+[O-][N+](=O)c1cc2ccccc2cc1C,non-mutagenic
+CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+OCC1(O)CCC23CC1CC2CCC1C3(C)CCC(C1(C)CO)O,non-mutagenic
+CCC(=O)NCc1ccccc1,non-mutagenic
+ClC[C@H](Cl)C,mutagenic
+OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,non-mutagenic
+O=C1C=CC(=O)C1(Cl)Cl,mutagenic
+CNC(=O)N(C(=O)NC)O,non-mutagenic
+BrCC#N,non-mutagenic
+[O-][N+](=O)c1ccc(s1)c1nc(N2CCOCC2)c2c(n1)cccc2,mutagenic
+C/C=N\O,mutagenic
+Fc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+O(CC1OC1)CCOCC1OC1,mutagenic
+Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccccc1)S(=O)(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)Nc1ccccc1,non-mutagenic
+O=C1C=Cc2c(C1=O)ccc1c2ccc2c1cccc2,non-mutagenic
+CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)c1ccccc1,mutagenic
+NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O,non-mutagenic
+OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O,mutagenic
+CCC(=O)C(=O)CC,mutagenic
+ClCCSCCCl,mutagenic
+N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,mutagenic
+CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC,non-mutagenic
+CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)/C=C/c1cccc(c1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O,mutagenic
+Oc1cc2ccccc2c(c1)O,mutagenic
+O=C/C(=C\c1ccccc1)/C,non-mutagenic
+Oc1ccc2c(c1)c1c(cc2)c(C)cc2c1nc([nH]2)C,mutagenic
+Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O,mutagenic
+COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,non-mutagenic
+COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2,non-mutagenic
+OC(=O)/C(=C(/C(=O)O)\C)/Cl,non-mutagenic
+Clc1ccc(c(c1)C)O,non-mutagenic
+CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C,non-mutagenic
+Fc1ccccc1C(=O)c1c(C)nn(c1N)C,mutagenic
+C1C/C=C/CCC2C(CC/C=C\1)O2,non-mutagenic
+[O-][n+]1cnc2c(c1N)[nH]cn2,mutagenic
+CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,non-mutagenic
+COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC,mutagenic
+Clc1ccc(c(c1)Cl)N,mutagenic
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,non-mutagenic
+CC(=C)C#N,non-mutagenic
+CN,non-mutagenic
+NCCc1c[nH]c2c1cccc2,non-mutagenic
+CC1=Nc2c(C1(C)C)cccc2,non-mutagenic
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1,mutagenic
+BrC/C=C\CBr,mutagenic
+CCCCN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+Clc1ccc2c(c1)nsc2N,mutagenic
+CO/N=C(/c1nsc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C[n+]1ccn2c1cccn2,non-mutagenic
+C[C@@H](ON=O)CC,mutagenic
+CC(C(=O)Nc1ccccc1)C,non-mutagenic
+[O-][N+](=O)c1c(C)cc(c2c1nsn2)C,mutagenic
+Clc1ccc(c(c1)N)Cl,non-mutagenic
+[O-][N+](=O)c1ccccc1/C=C/c1ccccn1,mutagenic
+Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C,mutagenic
+CCOc1ccccc1OCC1CNCCO1,non-mutagenic
+CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O,mutagenic
+COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3,mutagenic
+c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2,mutagenic
+OCC12COC(N2C(OC1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],mutagenic
+CCN([N+](=O)[O-])CCO[N+](=O)[O-],mutagenic
+OC(=O)CC[C@@H](C(=O)O)NC(=O)c1cc(Cl)c(c(c1)Cl)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,non-mutagenic
+Nc1cc(cc(c1O)Cl)[N+](=O)[O-],mutagenic
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O,mutagenic
+Cc1cccc2c1cc1ccc3c(c1c2)cccc3,mutagenic
+Cc1cc2CCCc2c2c1c1ccccc1cc2,non-mutagenic
+CON(C(=O)Nc1ccc(cc1)Br)C,non-mutagenic
+OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)Cl)N,mutagenic
+Cn1c2ccc3c(c2c2c1ccc1c2cccc1)cccc3,mutagenic
+Clc1cnc2c(c1)cccc2,non-mutagenic
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,mutagenic
+C1CCC2C(C1)CC1(CC2)CO1,non-mutagenic
+Oc1ccc(cc1)C1Oc2c3C1C(=O)N1CCCCNCCCNC(c(c3)cc2)CC(=O)NCCC1,mutagenic
+Oc1nnc(c(n1)O)C,non-mutagenic
+Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2,non-mutagenic
+OCC(C(C(C(C=O)O)O)O)O,non-mutagenic
+Oc1cc2ccccc2c2c1cccc2,mutagenic
+NCC1(C)CC(N)CC(C1)(C)C,non-mutagenic
+OC(=O)CCCCCCCCC(=O)O,non-mutagenic
+Nc1ccc(c(c1)N)O,mutagenic
+O=NN(C(C(=O)O)C(=O)O)CC1(O)CCC(C(C1O)O)O,non-mutagenic
+OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,non-mutagenic
+CN(CCNC(=O)c1ccc2c(c1)c(N)c1c(n2)cccc1)C,non-mutagenic
+Cc1ccc2c(c1)nc([nH]2)N,mutagenic
+Oc1ncc(cc1N)c1ccncc1,non-mutagenic
+ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl,non-mutagenic
+[O-][N+](=O)OCCN([N+](=O)[O-])C,mutagenic
+BrCc1c2ccccc2c(c2c1c1ccccc1cc2)C,mutagenic
+Cc1ccc(c2c1ccc1c2cccc1)C,mutagenic
+C1CCc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,mutagenic
+CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C,non-mutagenic
+CNC(=O)N(c1nc2c(s1)cccc2)C,non-mutagenic
+COC1=CC=CC=CC1,mutagenic
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,non-mutagenic
+CC(c1ccccc1)CN=N#N,mutagenic
+ClCCN(P(=O)(O)N)CCCl,mutagenic
+O=C1Nc2c3c1cc1OCOc1c3c1c(c2)cccc1,mutagenic
+CN(CCCNc1c2ccccc2nc2c1ccc(c2)[N+](=O)[O-])C,mutagenic
+CCc1cccc2c1[nH]c1c2CCOC1(C)CC,non-mutagenic
+O=Cc1ccccc1C,non-mutagenic
+Oc1ccc2c(c1)oc(=O)cc2C,non-mutagenic
+CS(=O)(=O)C,non-mutagenic
+O=NN(C(=O)Oc1cccc2c1cccc2)C,mutagenic
+O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-],mutagenic
+CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2,mutagenic
+Oc1ccc(cc1)c1ccc(cc1C)N,mutagenic
+Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2,non-mutagenic
+ClCc1c2ccccc2c(c2c1cccc2)C,mutagenic
+OC(=O)[C@]1(C)CCC[C@@]2(C1CC[C@]13C2CC[C@@](C3)(C(=O)C1)C)C,non-mutagenic
+c1ccc2-c3c4c(-c2c1)c1ccccc1cc4c1c(c3)cccc1,mutagenic
+CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-],non-mutagenic
+Cc1ccc(cc1)/C=C/c1ccc(cc1)N,mutagenic
+[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-],mutagenic
+Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)nc1c(n2)ccc(c1)[N+](=O)[O-],mutagenic
+ClC#N,non-mutagenic
+c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3,non-mutagenic
+ClCSP(=S)(OCC(C)C)OCC(C)C,non-mutagenic
+[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+CN(P(=O)(N(C)C)N(C)C)C,non-mutagenic
+OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-],mutagenic
+Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,mutagenic
+CC(=O)/C=C/c1ccco1,non-mutagenic
+CNC(=S)N(C)C,non-mutagenic
+Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl,non-mutagenic
+OC1C=Cc2c(C1O)ccc1c2nc2cc(C)ccc2c1C,mutagenic
+O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1,non-mutagenic
+O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C,mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1nc(O)nc2N,non-mutagenic
+Cc1ccc2c(c1)nccc2,mutagenic
+OC(=O)Cc1ccc(cc1)[N+](=O)[O-],mutagenic
+OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1,non-mutagenic
+CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2,mutagenic
+O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C,mutagenic
+O=NN(C1OCC(C(C1O)O)O)c1ccc(cc1)C(=O)O,mutagenic
+CCOP(=O)(Oc1cc(C)ccc1[N+](=O)[O-])NC(CC)C,non-mutagenic
+NCCc1cc(O)c(cc1O)O,mutagenic
+OC(=O)COc1ccccc1,non-mutagenic
+CC(=O)OCC=C,mutagenic
+[O-][N+](=O)c1ccccc1Br,mutagenic
+CCSC(=O)N1CCCCCC1,non-mutagenic
+COC(=C1C(=NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C)C)O,non-mutagenic
+OCC1OC(CC1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],mutagenic
+ClCc1ccc(cc1)C#N,non-mutagenic
+ClCCOP(OCCCl)OCCCl,mutagenic
+CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C,mutagenic
+Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,mutagenic
+Oc1c2cc(N)c(cc2cc(c1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+CCS(=O)CCSP(=O)(OC)OC,mutagenic
+COP(=S)(SCC(=O)N(C=O)C)OC,non-mutagenic
+Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)C(=O)O)C,mutagenic
+OC1C=Cc2c(C1O)cc1c(c2)cc(cc1)[N+](=O)[O-],mutagenic
+COP(=S)(Oc1ccc(c(c1)C)N)OC,mutagenic
+[O-][N+](=O)[CH-]C,non-mutagenic
+O=C(OC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+COc1ccc(cc1)C=O,non-mutagenic
+c1cc2ccc3c4c2c(n1)ccc4ccc3,mutagenic
+Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)\OP(=O)(OC)OC,non-mutagenic
+Cc1cnc2c(c1)cccc2,mutagenic
+COc1cc(N=Nc2ccccc2)ccc1N,mutagenic
+[O-][N+](=O)c1c(C)ccc2c1cccc2,mutagenic
+OCC([N+](=O)[O-])(CO)Br,non-mutagenic
+OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+CCc1ccccc1O,non-mutagenic
+OCC(=O)Nc1c(CC)cccc1CC,mutagenic
+c1ccc2c(c1)c(OCC1CO1)ns2,mutagenic
+CSCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCN=C(N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCN=C(N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)CO)CO,non-mutagenic
+C1CCO1,mutagenic
+CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COC(=O)c1ccco1)CC,mutagenic
+ClCC(=C)Cl,mutagenic
+COCC1CN(C)C2C(=C1)c1cccc3c1c(C2)cn3C,mutagenic
+CN(CC[C@@H](N(C)C)C)C,non-mutagenic
+O=C(Nc1cc(Cl)cc(c1)Cl)CCC(=O)O,non-mutagenic
+CN(/C=N/c1ccc(cc1C)Cl)C,non-mutagenic
+O=Nc1cccc(c1C)[N+](=O)[O-],non-mutagenic
+[O-][N+](=O)c1cc(ccc1N)c1ccc(c(c1)[N+](=O)[O-])N,mutagenic
+COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O,mutagenic
+Nc1[nH]nc(n1)N,non-mutagenic
+Nc1ccc2c(c1)nc1c(c2)cccc1,mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2,mutagenic
+Oc1n(/N=C/c2ccc(cc2)c2ccccc2)nnc2-c1nc1c2cccc1,non-mutagenic
+CCCCCCCCCC,non-mutagenic
+CN(CCCNc1c2ccccc2nc2c1cc(cc2)[N+](=O)[O-])C,mutagenic
+NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,mutagenic
+O=C1CN(CCN2CC(=O)N(C(=O)C2)CN2CCOCC2)CC(=O)N1CN1CCOCC1,mutagenic
+BrC1C(Cl)C(Br)C(C(C1Br)Br)Br,non-mutagenic
+NCCNCCNCCNCCNCCN,mutagenic
+O=C1CCCCCO1,non-mutagenic
+Oc1cccc(c1)Cl,non-mutagenic
+Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3,mutagenic
+O=Nc1cc2OCOc2cc1O,mutagenic
+NC(=S)Nc1ccccc1,non-mutagenic
+NCc1cccc(c1)CN,non-mutagenic
+NCc1ccc(cc1)CN,non-mutagenic
+CCCCC/C(=C/c1ccccc1)/C=O,non-mutagenic
+OCCN(CC(=O)O)N=O,mutagenic
+Fc1cccc2c1ccc1-c3c4c(-c21)cccc4ccc3,mutagenic
+CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C,non-mutagenic
+OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C,non-mutagenic
+C=CCc1ccc(c(c1)O)O,mutagenic
+ClCC(=O)OC(C)C,non-mutagenic
+Clc1ccc2c(c1)nc([nH]2)C,mutagenic
+Oc1ccccc1,non-mutagenic
+CC[C@H]([N+](=O)[O-])[C@H](O)C,non-mutagenic
+OCC(CBr)(CBr)CO,mutagenic
+Nc1nc2c(s1)cc(cc2)[N+](=O)[O-],mutagenic
+CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],mutagenic
+NCC(C(=O)NC1CC(N)C(C(C1OC1CCC(C(C1O)NC)(C)O)O)OC1CC(CN)C(C(C1O)O)O)O,non-mutagenic
+[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C,mutagenic
+OCc1ccc(cc1)C#N,non-mutagenic
+CCc1ccc(nc1)C,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)/C=N/c1snc2c1cccc2,mutagenic
+[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],mutagenic
+COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O,non-mutagenic
+[O-][N+](=O)/C=C/c1ccccc1,mutagenic
+CC(=C)[C@@H]1CC=C(C(=O)C1)C,non-mutagenic
+CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O,non-mutagenic
+OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,mutagenic
+Fc1cnc2c(c1)ccc1c2cccc1,non-mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC,mutagenic
+CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1,mutagenic
+ClCC(CCl)O,mutagenic
+NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,mutagenic
+CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,non-mutagenic
+CCCC(=O)Cl,mutagenic
+COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O,non-mutagenic
+CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC,non-mutagenic
+Nc1nnc(s1)S,non-mutagenic
+[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1,non-mutagenic
+Nc1c(C)n(n(c1=O)c1ccccc1)C,non-mutagenic
+OC(C(Cl)(Cl)Cl)O,mutagenic
+COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2,non-mutagenic
+O=NN(CC(=O)C)CC(=O)C,mutagenic
+[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+ClCC(=O)Nc1snc2c1cc(Cl)cc2,mutagenic
+Cn1ccnc1S,non-mutagenic
+OCCc1c[nH]c2c1ccc(c2)[N+](=O)[O-],mutagenic
+OCC#CCO,non-mutagenic
+OC(=O)CCc1ccccc1,non-mutagenic
+O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,non-mutagenic
+CN(N=O)CC,mutagenic
+CC(COC(=O)CCCCC(=O)OCC(C)C)C,non-mutagenic
+Oc1nc(O)nc(c1)C(=O)O,non-mutagenic
+C(COC[C@@H]1OC1)CCOC[C@@H]1OC1,mutagenic
+COc1nsc2c1cc(OCC1CO1)cc2,mutagenic
+CCN=[N+](CC)[O-],non-mutagenic
+CCCC(=O)Nc1snc2c1cc(Cl)cc2,non-mutagenic
+Clc1cccc(c1)C(F)(F)F,non-mutagenic
+Nc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N,non-mutagenic
+ClC(=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+C=CCc1cc(OC)c2c(c1)OCO2,non-mutagenic
+Nc1ccccc1SCSc1ccccc1N,mutagenic
+O=NN(c1ccccn1)C,mutagenic
+Nc1ccc2c(-c3ccccc3C2)c1,mutagenic
+NCCCNCCCCN(N(N=O)O)CCCN,mutagenic
+[O-][N+](=O)c1ccc(cc1)/C=C/c1ccccc1,mutagenic
+ClC=C(C)C,mutagenic
+CC(=O)OCc1ccccc1N=Nc1ccc(cc1)N(C)C,mutagenic
+CCOCOCC,non-mutagenic
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3N4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,non-mutagenic
+C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,non-mutagenic
+c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1,non-mutagenic
+CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,non-mutagenic
+CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C,mutagenic
+OCCN(C(C)(C)C)CCO,non-mutagenic
+BrCC1=C(Br)C(=O)OC1O,mutagenic
+COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C,non-mutagenic
+CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O,mutagenic
+CCC1(C(=O)NCNC1=O)c1ccccc1,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2,mutagenic
+OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1,non-mutagenic
+O=NN1CCC[C@@H](C1)C,mutagenic
+CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N,non-mutagenic
+CCOC(C)(C)C,non-mutagenic
+OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO,mutagenic
+ClC(=O)Cc1ccccc1,mutagenic
+CCC1(OCCc2c1[nH]c1c2cccc1C(O)C)CC(=O)O,non-mutagenic
+BrCC(=O)c1ccccc1,non-mutagenic
+Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-],mutagenic
+ONc1ccccc1C,mutagenic
+COc1cc(/C=C/C(=O)O)ccc1O,non-mutagenic
+O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C,non-mutagenic
+Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1,mutagenic
+O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1,mutagenic
+C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,non-mutagenic
+CCC(C)(C)C,non-mutagenic
+c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1,mutagenic
+[O-][N+](=O)c1cc2c(cccc2c2c1cccc2[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OC[C@H](CN(C[C@H](O)C)N=O)O,mutagenic
+CC(COC(=O)c1ccccc1N)C,non-mutagenic
+COc1cccc(c1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2c(C)c(C)c2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],mutagenic
+COC(=O)C(Cc1ccc(cc1)Cl)N,non-mutagenic
+c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1,mutagenic
+OCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1,non-mutagenic
+Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C,mutagenic
+COc1ccc2c(c1)ccc(c2)CCC(=O)C,non-mutagenic
+CC(COS(=O)(=O)C)C,mutagenic
+[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O,mutagenic
+CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl,mutagenic
+Cc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CN([N+](=O)[O-])C,mutagenic
+Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O,mutagenic
+CCCCN(CC(OCc1ccccc1)CO)N=O,mutagenic
+Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2,mutagenic
+OC1=C(O)C(=O)C1=O,non-mutagenic
+ClCCN(c1ccc(cc1)CCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)N2)CCCl,mutagenic
+CC(=[N+]([O-])[O-])C,mutagenic
+Cc1ccc(cc1)S(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,mutagenic
+ONc1cc[n+](c2c1cccc2)[O-],mutagenic
+CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1c(cc2)cccc1[N+](=O)[O-],mutagenic
+CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,non-mutagenic
+[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N,mutagenic
+OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O,non-mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC,mutagenic
+N#Cc1c(Cl)cccc1Cl,non-mutagenic
+[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3,mutagenic
+O=NN1CCC[C@@H](C1)Cl,mutagenic
+Cn1c(N)nc2c1cc1ccccc1c2,mutagenic
+CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O,mutagenic
+CC(OC(=O)CC(=O)OC(C)C)C,non-mutagenic
+Oc1ncnc(c1)O,non-mutagenic
+Cc1ccccc1N=Nc1ccc(c(c1N)C)N,mutagenic
+NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+OCc1ccc(cc1)C(F)(F)F,non-mutagenic
+Clc1cc(Cl)c(c(c1)Cl)Cl,non-mutagenic
+Sc1[nH]cnc2-c1ncn2,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C,mutagenic
+Ic1cccc(c1)[N+](=O)[O-],non-mutagenic
+COC(=O)c1ccc(cc1)C(=O)OC,non-mutagenic
+NNc1nncc2c1cccn2,mutagenic
+O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+NNc1ccccc1[N+](=O)[O-],mutagenic
+Cc1c(N)cccc1Cl,non-mutagenic
+CCCC(=O)C,non-mutagenic
+OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,mutagenic
+CC(=C)C1CCC2(C(C1)O2)C,non-mutagenic
+O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1,mutagenic
+C/C=C/c1ccc2c(c1)OCO2,non-mutagenic
+c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,mutagenic
+CC1=CC[C@H]2C[C@@H]1C2(C)C,non-mutagenic
+OC1C=Cc2c(C1O)c1cccnc1cc2,non-mutagenic
+Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl,non-mutagenic
+O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2,non-mutagenic
+CN1CCN=N1,mutagenic
+COCCCN,non-mutagenic
+Clc1ccc2c(n1)cccc2,non-mutagenic
+OC1C=CC2=C(C1O)c1cccc3c1c2ccc3,mutagenic
+CCCC(=O)Nc1snc2c1cccc2,non-mutagenic
+CC1=CC[C@H](CC1)C(=C)C,non-mutagenic
+O=C(C(=O)c1ccccc1)c1ccccc1,non-mutagenic
+Nc1cccc2-c3c4c(-c12)cccc4ccc3,mutagenic
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl,mutagenic
+OC(=O)COc1ccc2c(c1)cccc2,non-mutagenic
+C=COC(=O)C=C,non-mutagenic
+C1CCc2c(C1)cccc2,non-mutagenic
+C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C,mutagenic
+CCCCCCCCCCCCCN1CC(C)OC(C1)C,non-mutagenic
+Nc1ccc2c(c1)nccc2,mutagenic
+[O-][N+](=O)c1ccc(o1)/C(=N/O)/N,mutagenic
+c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2,mutagenic
+BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3,mutagenic
+CCCBr,non-mutagenic
+O=C1NCCN1c1ncc(s1)[N+](=O)[O-],mutagenic
+Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2,non-mutagenic
+CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC,non-mutagenic
+NCCO,non-mutagenic
+CCCCCCCCCCCCCCCCN,non-mutagenic
+ONc1ccccc1c1ccccc1,mutagenic
+COc1cc2nc3cc(N)ccc3nc2cc1N,mutagenic
+Cc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,mutagenic
+ONc1ncnc2c1ncn2Cc1ccccc1,mutagenic
+Nc1nc2c(s1)ccc1c2cccn1,mutagenic
+O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3,non-mutagenic
+COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,mutagenic
+CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,non-mutagenic
+Cc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2nccc1,mutagenic
+OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,mutagenic
+C1CN1c1nc(nc(n1)N1CC1)N1CC1,mutagenic
+O=C(N(c1ccccc1)C)c1csc(c1)[N+](=O)[O-],mutagenic
+CCCCCCC(=O)O,non-mutagenic
+[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],mutagenic
+OC1=C(O)c2nc3c(cc2C24C1(CCCC4)O2)ccc1c3cccc1,non-mutagenic
+OC1c2ccccc2Oc2c1cccc2,mutagenic
+CCN(c1ccc(c(c1)O)N=O)CC,non-mutagenic
+COc1nsc2c1cccc2[N+](=O)[O-],mutagenic
+CN1CCC=C2C1CCc1c2nc(s1)N,mutagenic
+C[C@]1(N)CC[C@H](CC1)C(N)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1C=CCC2,mutagenic
+CC(CCCCCCCOC(=O)C(=C)C)C,non-mutagenic
+CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)N)O,mutagenic
+CN(CCNC(=O)c1cccc2c1cc1ccccc1n2)C,mutagenic
+NC=O,non-mutagenic
+CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC,mutagenic
+OC(=O)C1(N)CCCC1,non-mutagenic
+c1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,mutagenic
+O=c1c2cccc3c2c2c1cccc2cc3,mutagenic
+[O-][N+](=O)c1ccc2c(c1)NCC2,mutagenic
+COc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,mutagenic
+C1CCCO1,non-mutagenic
+C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,non-mutagenic
+OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO,non-mutagenic
+BrCC(=O)c1ccc(cc1)Br,non-mutagenic
+CCCC(=O)Nc1snc2c1cc(C)cc2,non-mutagenic
+OCCCCCCC/C=C/C=C/C,non-mutagenic
+BrC(C(Br)(C)C)COP(=O)(OCC(C(Br)(C)C)Br)OCC(C(Br)(C)C)Br,non-mutagenic
+OC(=O)/C=C/C(=O)CC(=O)C,non-mutagenic
+CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C,non-mutagenic
+C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,mutagenic
+Clc1ccccc1Cl,non-mutagenic
+O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2,non-mutagenic
+ClCC(=O)Nc1snc2c1cccc2,mutagenic
+ClCCN(C)C,mutagenic
+N#CCC#N,non-mutagenic
+[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3O,mutagenic
+ON(C(=O)c1ccccc1)c1ccc2-c3c(Cc2c1)cccc3,mutagenic
+OCCOCCO,non-mutagenic
+CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C,non-mutagenic
+Fc1ccccc1,mutagenic
+CC12CCC(C2(C)C)CC1(C)O,non-mutagenic
+Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,non-mutagenic
+C=CC(=O)OCCOCCOC(=O)C=C,non-mutagenic
+OCCCc1ccccc1,non-mutagenic
+OCc1ccc2-c3c(-c4c2c1ccc4)cccc3,non-mutagenic
+CCC(C1NC(=O)C(=C1O)C(=O)C)C,non-mutagenic
+Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3,mutagenic
+CCCN(C(=O)SCC)CCC,non-mutagenic
+O=NN(C(=O)N)C,mutagenic
+C=CC(=O)N(C[C@@H]1OC1)C[C@@H]1OC1,mutagenic
+C[C@@H]1CNC[C@H](O1)C,mutagenic
+N#Cc1ccccc1,non-mutagenic
+Cc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Nc1ccc(cc1)O,non-mutagenic
+ClCc1ccc(cc1)Cl,non-mutagenic
+CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1,non-mutagenic
+CC[C@@H](NCCN[C@@H](CO)CC)CO,non-mutagenic
+Nc1cc(N)c(cc1N=Nc1ccccc1C)C,mutagenic
+CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,non-mutagenic
+[O-][n+]1cccc(c1)C1CCC(=O)N1C,non-mutagenic
+NC(=N)C(N=NC(C(=N)N)(C)C)(C)C,mutagenic
+Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,non-mutagenic
+O=C/C=C/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc(c2c1cccc2)C,mutagenic
+C=CCc1ccc(c(c1)OC)OC,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1,mutagenic
+c1ccc2-c3c(Cc2c1)cccc3,non-mutagenic
+COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O,non-mutagenic
+Oc1nc(Cl)nc(n1)Cl,non-mutagenic
+C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O,non-mutagenic
+OC1COC(=C(C1=O)O)C,mutagenic
+Cc1ccc(c(c1)N)C,mutagenic
+Nc1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N,non-mutagenic
+ClCCNCCCNc1c2ccccc2nc2c1cccc2,mutagenic
+Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1,non-mutagenic
+CSCC(C(=O)O)NC(=O)C(SC)(C)C,non-mutagenic
+O[C@H]1[C@H](O)C=Cc2c1ccc1c2cc2c3c1CCc3c(cc2)C,mutagenic
+COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,mutagenic
+CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C,non-mutagenic
+CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,non-mutagenic
+CCC(OS(=O)(=O)C)C,mutagenic
+ClSC(Cl)(Cl)Cl,mutagenic
+n1ccc(cc1)c1ccccn1,mutagenic
+O=C(c1ccccc1)OOC(=O)c1ccccc1,non-mutagenic
+O=Cc1cccc(c1)[N+](=O)[O-],mutagenic
+Cc1ccc(cc1)C(C)(C)C,non-mutagenic
+O=C(Nc1n(C)nc(c1C(=O)c1ccccc1F)C)CNCCCN1CCCC[C@H]1C,mutagenic
+COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@@H](CC2)NC(=O)C)OC)c1OC,non-mutagenic
+COc1ccc2-c3c(OC)c(OC)cc4c3c(C(=O)c2c1)ncc4,mutagenic
+BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,mutagenic
+[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,mutagenic
+N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1,mutagenic
+C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O,mutagenic
+OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO,non-mutagenic
+CC(=O)CCl,non-mutagenic
+O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,non-mutagenic
+Cc1cccc(c1)[N+](=O)[O-],non-mutagenic
+CN(CCC=C1c2ccccc2CCc2c1cccc2)C,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)nc1c(n2)c(ccc1)[N+](=O)[O-],mutagenic
+BrCC1=C(Br)C(=O)OC1,mutagenic
+ONc1cnc2c(c1)nc1n2cccc1,mutagenic
+Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+CC(C#N)C=C,non-mutagenic
+O=C1c2ccccc2C(=O)c2c1ccc(c2O)O,mutagenic
+O=C(N[C@H](C(=O)NCC(=O)O)CSC(=C(Cl)Cl)Cl)CC[C@@H](C(=O)O)N,mutagenic
+Nc1cccc2c1c1ccccc1cc2,non-mutagenic
+Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O,non-mutagenic
+CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,mutagenic
+[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1[N+](=O)[O-],mutagenic
+O=C(OC(C)(C)C)N/N=C/C1=CN(O)c2c(N1O)cccc2,mutagenic
+Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O,non-mutagenic
+O/N=C(/c1ccc(c(c1)O)O)\N,mutagenic
+O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2,non-mutagenic
+CC(=O)Nc1ccc(c(c1)N)C,mutagenic
+c1cnc2c(c1)CCC1C2O1,non-mutagenic
+CCOP(=S)(OCC(C)C)SCCl,non-mutagenic
+OC(=O)CNCP(=O)(O)O,non-mutagenic
+C(C1OC1)Cc1ccccc1,mutagenic
+OC(=O)c1ccc(cc1)C,non-mutagenic
+NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,mutagenic
+ClCCC(CBr)Br,non-mutagenic
+OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic
+COC(=O)/C(=C/c1ccc(o1)Br)/[N+](=O)[O-],non-mutagenic
+CCOc1ccc(cc1)N=O,mutagenic
+O/N=C/C1N(CCN(C)C)C=CN1C,non-mutagenic
+ClC[C@@H](CBr)Cl,mutagenic
+CC(c1ccccc1)Br,non-mutagenic
+O=Cc1ccccc1Cl,non-mutagenic
+CCCCCCCCCCCCN(N=O)C,mutagenic
+CCCCCCC(COc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OCC(CCCCCC)CCCC)CCCC,non-mutagenic
+Nc1ccc(c(c1)[N+](=O)[O-])C,mutagenic
+ClC[C@H]1CO1,mutagenic
+CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC,non-mutagenic
+COCC1OC(=O)N(C1)c1ccc2c(c1)sc(n2)C(CCC#N)O,non-mutagenic
+COC(=O)C(=C)Cl,mutagenic
+CNC(=O)ON(C(=O)NC)C(=O)NC,non-mutagenic
+COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O,mutagenic
+ON1C(C)(C)CCCC1(C)C,non-mutagenic
+c1cnc2c(c1)c1CCC3C(c1cc2)O3,non-mutagenic
+Nc1ccc2c(c1)ccc1c2ccc2c1cccc2,mutagenic
+CCCCOCCO,non-mutagenic
+CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,non-mutagenic
+Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)O)cccc3)cccc2,non-mutagenic
+OC(=O)c1cccc2c1nccc2,non-mutagenic
+COc1ccc2c(c1OC)nc1c(c2OC)CCO1,mutagenic
+O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C,non-mutagenic
+CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC,non-mutagenic
+CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O,mutagenic
+Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,mutagenic
+Nc1scc(n1)c1ccc(s1)[N+](=O)[O-],mutagenic
+O=c1ccc2c(o1)cc1c(c2)cco1,non-mutagenic
+COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],mutagenic
+Clc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O,mutagenic
+CCCCN(N=O)CCCC,mutagenic
+COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2,non-mutagenic
+COCCOC1(COCCOC(=O)CCCCCCC/C=C/CCCCCCCC)OCC(C1OCCOC)OCCOC,non-mutagenic
+CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C,mutagenic
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br,mutagenic
+COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-],non-mutagenic
+Nc1ccccc1c1ccccc1,mutagenic
+CCc1ccc(cc1)C,non-mutagenic
+Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-],mutagenic
+Fc1ccc2c(c1)c1ncccc1cc2,mutagenic
+OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,mutagenic
+[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,mutagenic
+N#N=NCC(Cn1cnc2c1nc(N)nc2Cl)O,mutagenic
+Oc1cc(O)c2c(n1)cccc2,mutagenic
+O=C(Nc1ccccc1)Nc1ccccc1,non-mutagenic
+Cc1ccc2c(c1)nc(n2C)N,mutagenic
+CCOC(=O)[C@@H]1O[C@H]1c1ccccc1,non-mutagenic
+OC(=O)CBr,mutagenic
+Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+OCCC#N,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-],mutagenic
+CN(C(=O)Cl)C,mutagenic
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,non-mutagenic
+Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl,non-mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F,mutagenic
+[O-][n+]1ncc2c(c1)cccc2,non-mutagenic
+CCC(C(=O)NC(=O)N)(CC)Br,non-mutagenic
+CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,mutagenic
+CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1,mutagenic
+OCCCN(N=O)CC,mutagenic
+Nc1ccn(c(=O)n1)CC(CN=N#N)O,mutagenic
+C=Cc1ccc(cc1)C,non-mutagenic
+O=CC1=C2CC(CC2C(C2(C1(C=O)C2)C)OC(=O)C)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc2c1cccc2,mutagenic
+Nc1ccc2c(c1)nc1c(n2)ccc(c1)N,mutagenic
+Cc1ccc2-c3c([C@H](c2c1)C)cccc3,mutagenic
+Nc1ccc(c(c1)[N+](=O)[O-])Cc1ccc(cc1[N+](=O)[O-])N,mutagenic
+COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C,non-mutagenic
+[O-][N+](=O)c1ccc2-c3ccc(cc3CCc2c1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(Cn1cncc1)c(n2Cc1ccccc1)C,mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1cccc(c1)[N+](=O)[O-],mutagenic
+OCCCBr,mutagenic
+CCCOC(=O)C(=C)C,non-mutagenic
+Oc1cccc2c1ccc1c2cc2c(n1)ccc1c2cccc1,non-mutagenic
+CCCC[C@H](COP(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,non-mutagenic
+[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],mutagenic
+CCC(c1ccc(cc1)O)(C)C,non-mutagenic
+ClC(=C(Cl)Cl)Cl,non-mutagenic
+OC(=O)C(Cn1cncc1)N,mutagenic
+CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3,mutagenic
+Cc1c2ccccc2cc2c1cccc2,mutagenic
+CCCCOC(=O)CCCCCCCCC(=O)OCCCC,non-mutagenic
+O=C(NC(C(=O)O)C)COc1ccc(cc1Cl)Cl,non-mutagenic
+C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1,mutagenic
+CCCCCCCC(=O)CCc1ccc(c(c1)OC)O,non-mutagenic
+[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl,mutagenic
+CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1,non-mutagenic
+CCc1[nH]c2c(n1)c1c(cc2)ccc2c1cc(O)cc2,mutagenic
+ClC(=O)c1ccccc1C(=O)Cl,mutagenic
+CCc1cccc2c1nccc2,mutagenic
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,mutagenic
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,non-mutagenic
+Nc1ccc(c(c1)Cl)C,mutagenic
+[O-][N+](=O)c1ccc2c3c1cccc3CC2,mutagenic
+Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,mutagenic
+CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-],mutagenic
+COc1c2cccc(c2nc2c1cco2)O,mutagenic
+OC1C=CC=CC1O,mutagenic
+Oc1ccc(cc1)C(c1ccccc1)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2,mutagenic
+Ic1cc(Cl)c2c(c1O)nccc2,non-mutagenic
+Fc1cccc(n1)F,non-mutagenic
+Oc1ccc2c(c1)[nH]c1c2ccnc1C,mutagenic
+Oc1ccc(c(c1)C)Cl,non-mutagenic
+CCCCN(CC(=O)CC)N=O,mutagenic
+Oc1ccc(cc1)c1ccc(cc1)O,non-mutagenic
+c1ccc(cc1)c1ccccc1OCC1CO1,mutagenic
+COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,mutagenic
+COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,non-mutagenic
+OCc1ccc(cc1)Br,non-mutagenic
+OCCN(c1ccc(cc1)N=Nc1cccnc1)CCO,non-mutagenic
+ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N,mutagenic
+Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N,mutagenic
+Oc1ccc2c(c1)c1c(cc2)ccc2c1oc(n2)C,mutagenic
+[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cc(cc1)[N+](=O)[O-],mutagenic
+O=Nc1ccc(cc1)Sc1ccccc1,mutagenic
+c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2,mutagenic
+OCC(CO)(CO)CO,non-mutagenic
+CC(=O)OC1C(OC2OC(C)C(C(C2O)OC(=O)C)O)C(OC(=O)C2CCC3C(C2)OC2(C43CO4)OCC(C(C2)OC(=O)/C=C/c2ccccc2)C)OC(C1O)C,non-mutagenic
+CC(CC(O)C)C,non-mutagenic
+Cc1cc(C)c(c(c1)C)CN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C,mutagenic
+COc1cc2c(cc1OC)nc1c(c2OC)cco1,mutagenic
+CCCOO,mutagenic
+COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC,non-mutagenic
+OCCCCN(N=O)C,mutagenic
+CN(CCNC(=O)c1cccn2c1nc1ccccc1c2=O)C,mutagenic
+[O-][N+](=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O,mutagenic
+Cc1ccc(c(c1)O)C(C)C,non-mutagenic
+CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C,non-mutagenic
+CNc1ccc(cc1)N=Nc1ccc2c(c1)scn2,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCCC,mutagenic
+NNc1nncc2c1cccc2,mutagenic
+ClCCOC(=O)C=C,mutagenic
+Cc1nccnc1C,non-mutagenic
+CNc1ccccc1N,mutagenic
+[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4,mutagenic
+BrCCOC(=O)C(CC(=O)OCCBr)(CC(=O)OCCBr)O,mutagenic
+ClCCN[P@]1(=O)OCCCN1CCCl,mutagenic
+CCOC(=O)CNC(=O)CBr,non-mutagenic
+Cc1c(C)cccc1O,non-mutagenic
+CC[C@@H](CN)O,non-mutagenic
+Clc1ccc(cc1)CC1OC1,mutagenic
+COC(=O)CC(=O)C,non-mutagenic
+CCN1CCN=N1,mutagenic
+N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1,mutagenic
+c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)C1C2O1,mutagenic
+OC(=O)CCCOc1ccc(cc1Cl)Cl,non-mutagenic
+CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C,non-mutagenic
+CC(=O)CCC1C2C1(C)CC1C(C2)C(=C)C(=O)O1,non-mutagenic
+CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C,non-mutagenic
+CC([N+](=O)[O-])(Cl)C,mutagenic
+O=C(c1ccccc1)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O,mutagenic
+Nc1ccc(cc1)S(=O)(=O)N,non-mutagenic
+Nc1ccccn1,non-mutagenic
+CCc1cccc(c1N)C,mutagenic
+OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC,mutagenic
+CCN(c1ccccc1)N=O,non-mutagenic
+O=Cc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,mutagenic
+ClCCSCC(NC(=O)CC(=O)O)NC(=O)CCC(C(=O)O)N,mutagenic
+NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N,non-mutagenic
+Oc1ccc(cc1Sc1cc(Cl)ccc1O)Cl,non-mutagenic
+CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,mutagenic
+CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,non-mutagenic
+CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C,mutagenic
+CC(=O)OC1(CCC2C1(C)CCC1C2C2CC2(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,non-mutagenic
+OS(=O)(=O)OCc1cc2ccccc2c2c1c1ccccc1cc2,mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,mutagenic
+COc1ccc(cc1)CON(C(=O)c1ccccc1)OC(=O)C,mutagenic
+CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C,non-mutagenic
+Nc1ccc2c(c1)scn2,mutagenic
+CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,mutagenic
+OCc1cccc2-c3c4c(-c12)cccc4ccc3,non-mutagenic
+O=NN(C(=O)N)CCCC(=O)O,mutagenic
+c1ccc2c(c1)snc2,non-mutagenic
+O=CN(c1ccc(cc1)/C=C/c1ccccc1)O,mutagenic
+CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2,non-mutagenic
+Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CCCCN(CC(=O)C)N=O,mutagenic
+NCC(=O)O,non-mutagenic
+CCCCCCCCCCCC(=O)C,non-mutagenic
+OC1C(O)C=Cc2c1ccc1c2cc2c(c1)c1C=CC(C(c1cc2)O)O,non-mutagenic
+COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,non-mutagenic
+Nc1nc2c(n1C)c(C)cc1c2nccn1,mutagenic
+O=C1CC(=NN1c1ccccc1)C,non-mutagenic
+CN1CCN(CC1)c1c(F)c(C(=O)O)c2c3c1OC[C@H](n3ccc2=O)C,mutagenic
+C#CC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)OC(=O)C,non-mutagenic
+O=C1CCc2c1c1ccc3c(c1cc2)cccc3,mutagenic
+CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C,mutagenic
+Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C,mutagenic
+C1CCC=CC1,non-mutagenic
+O=C(C1(C)OC1)NCc1ccccc1,mutagenic
+Fc1ccc2-c3c(-c4c2c1ccc4)ccc1c3cccc1,mutagenic
+O=C(Nc1ccc(cc1)C)CC(=O)C,non-mutagenic
+COC(=O)C12Oc3ccc(c(c3C(=C2C(=O)CC(C1O)C)O)O)c1ccc2c(c1O)C(=C1C(O2)(C(=O)OC)C(O)C(CC1=O)C)O,non-mutagenic
+C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C1)(C)C,non-mutagenic
+C=CCOC(=O)C=C,non-mutagenic
+ClC(=O)c1ccccc1F,mutagenic
+C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C,non-mutagenic
+Nc1ccc2c(n1)no[n+]2[O-],mutagenic
+Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],non-mutagenic
+Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,non-mutagenic
+CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C,non-mutagenic
+CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C,mutagenic
+O=CN(C)C,non-mutagenic
+S=C=Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],mutagenic
+COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C,non-mutagenic
+CCN(N=O)C=O,mutagenic
+ClN(S(=O)(=O)c1ccc(cc1)C(=O)O)Cl,mutagenic
+O=c1oc2cc(ccc2cc1c1ccccc1)n1nc2c(n1)c1ccccc1cc2,non-mutagenic
+O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc(cc1Cl)Cl,non-mutagenic
+CC(=C)c1ccccc1,non-mutagenic
+OC(=O)Cn1c(C)ncc1[N+](=O)[O-],mutagenic
+CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,non-mutagenic
+CCCCOC(=O)C(=C)C,non-mutagenic
+COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,non-mutagenic
+O=C1C=CC(=O)C(=C1)C,non-mutagenic
+ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl,mutagenic
+C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,non-mutagenic
+OC1CC2C(C1(C)CC2)(C)C,non-mutagenic
+Cc1cc2c(NC(=O)CCl)snc2cc1,mutagenic
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC,non-mutagenic
+COc1cc2OC3(C(c2c2c1c1CCC(=O)c1c(=O)o2)(C)C1C(O3)O1)C,non-mutagenic
+CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC,non-mutagenic
+O=C1c2ccccc2-c2c3c1cccc3c(cc2)Oc1ccc(cc1)S(=O)(=O)O,mutagenic
+COc1c(OC)c2occc2c2c1ccc(=O)o2,non-mutagenic
+OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic
+N#C[Se]Cc1ccccc1,mutagenic
+C=COc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCC(=O)N(c1ccc2c(c1)cccc2)O,mutagenic
+COC=O,non-mutagenic
+Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)cns2,mutagenic
+CCOC(=O)[C@@H](O)C,non-mutagenic
+COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,mutagenic
+NC(=O)NCC=C,mutagenic
+CCCCCCCCCc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,non-mutagenic
+ClC(c1ccccc1)Cl,mutagenic
+c1ccc2c(c1)c(CCC1CO1)ccc2,mutagenic
+O=NN1CCC(=O)CC1,mutagenic
+Cc1ccnc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)nc2c1cccc2,mutagenic
+NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N,non-mutagenic
+CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)cc(=NCC)c(c2)C,non-mutagenic
+C[N+]1(C)CCOCC1,non-mutagenic
+CC[N+](=C1C=CC(=C(c2ccccc2S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,mutagenic
+OCC=O,non-mutagenic
+O[C@@H]1[C@H]2O[C@H]2c2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3,mutagenic
+OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O,mutagenic
+[O-][N+](=O)c1cc(C)c2c(c1)cccc2,mutagenic
+O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,non-mutagenic
+O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-],mutagenic
+O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,non-mutagenic
+CC(C(=O)O)Cl,non-mutagenic
+CC(=C)C(=O)OCC(C)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1,mutagenic
+COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-],mutagenic
+C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,mutagenic
+CC1(OC1)c1ccc(cc1)Cl,mutagenic
+C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O,non-mutagenic
+O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CCCC[C@H](CNC[C@@H](CCCC)CC)CC,non-mutagenic
+CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1,non-mutagenic
+CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,non-mutagenic
+[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3,mutagenic
+CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,non-mutagenic
+CC(Cc1nccs1)C,mutagenic
+[O-][N+](=O)c1cc2c(snc2cc1)C(C(=O)OCC)(C#N)C,mutagenic
+BrCC(=O)Nc1ccccc1,non-mutagenic
+Nc1[nH]cc2-c(n1)ncn2,non-mutagenic
+OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C,non-mutagenic
+COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+OCC(=O)N(c1ccc(cc1)Cl)O,non-mutagenic
+O=C/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+NC(C(=O)O)CSCCCl,mutagenic
+Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,mutagenic
+OC1c2ccccc2-c2c(C1O)c(C)c1c(c2)cccc1,mutagenic
+CCOCC=O,non-mutagenic
+Br/C=C/Br,mutagenic
+Brc1cccc(c1)c1ccccc1,non-mutagenic
+c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1,mutagenic
+[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O,non-mutagenic
+O=C/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic
+O=Nc1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],mutagenic
+ClC/C=C\Cl,mutagenic
+S=c1ssc(c1C)c1cnccn1,non-mutagenic
+N#N=Nc1nc2c(n1C)c1cccnc1cc2,mutagenic
+COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,non-mutagenic
+[O-][N+](=O)c1cc2cc(cc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CCC[C@H](C[C@H]([C@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCC[C@@H](C[C@@H]([C@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,non-mutagenic
+CCC(COC(=O)CCCCC(=O)O)CCC(=O)C,non-mutagenic
+OC(=O)CC(C(=O)O)N,non-mutagenic
+BrCCCBr,non-mutagenic
+CC(=O)C=C,mutagenic
+O=C1CC=C(O1)C,non-mutagenic
+NNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc(c(c1)N)C,mutagenic
+OCC(C(=O)O)N,non-mutagenic
+OCC(=O)O,non-mutagenic
+COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,non-mutagenic
+C1CCOCO1,mutagenic
+Cc1ncc(nc1)C,non-mutagenic
+Clc1cc2ccccc2c2c1cccc2,mutagenic
+c1ccc2-c3c([C@H]4[C@@H](c2c1)N4)ccc1c3cccc1,mutagenic
+C/C=C/c1ccc(cc1)OC,non-mutagenic
+[O-][N+](=O)c1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,mutagenic
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O,non-mutagenic
+CN(c1nc2c(n1C)ccc1c2cccn1)C,mutagenic
+CN(CCCN1c2ccccc2CCc2c1cccc2)C,non-mutagenic
+Cn1cc2c(n1)c(ccc2)[N+](=O)[O-],mutagenic
+c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3,mutagenic
+CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C,non-mutagenic
+C=CC(=O)OCCCCCC(C)C,non-mutagenic
+O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-],mutagenic
+Cc1ccc2c(c1)ccc1c2cccc1,mutagenic
+OCc1ccc(cc1N)[N+](=O)[O-],mutagenic
+Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,non-mutagenic
+COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC,non-mutagenic
+CCC(CC(CC(Cl)C)Cl)Cl,non-mutagenic
+Brc1cc2cccnc2c(c1)C(=O)O,non-mutagenic
+[O-][N+](=O)NC(=N)N(N=O)CCCCC,mutagenic
+CN(CCCNc1c2ccccc2nc2c1c(ccc2N(C)C)[N+](=O)[O-])C,mutagenic
+OOC1(C)c2ccccc2-c2c1cccc2,mutagenic
+Clc1nc2ccccc2nc1Cl,non-mutagenic
+OC1C2OC2c2c(C1O)ccc1c2ccc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-],mutagenic
+CNc1snc2c1cccc2,non-mutagenic
+O=C1CCC(N1)C(=O)N1CSCC1C(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc2-c3c(-c4c2c1c(cc4)[N+](=O)[O-])cccc3,mutagenic
+CCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,non-mutagenic
+O=NN(c1ncn(c1C(=O)NC)C)C,non-mutagenic
+COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C,non-mutagenic
+OC(=O)C/C(=C/C(=O)O)/C(=O)O,non-mutagenic
+OC1C=Cc2c(C1O)nccc2,non-mutagenic
+OC1C=CC2C(C1O)O2,mutagenic
+O=C1C(=O)C2(C(C1CC2)(C)C)C,non-mutagenic
+Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,mutagenic
+ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl,mutagenic
+ClC(C(=O)C)Cl,mutagenic
+C[C@H](CN(C[C@H](O)C)N=O)O,mutagenic
+O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)O,mutagenic
+CCCC(=O)OCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+CN(CCNC(=O)c1cccc2c1cc1ccccc1c2)C,mutagenic
+OC1OC(=O)C(=C1C)Cl,mutagenic
+c1ccc2c(c1)[nH]c1c2ccnc1,mutagenic
+N[C@@H](C(=O)O)CS,mutagenic
+ClCc1cccc(c1)[N+](=O)[O-],mutagenic
+CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC,mutagenic
+O=CCC(c1ccc(cc1)C(C)(C)C)C,non-mutagenic
+O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,mutagenic
+CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,non-mutagenic
+O=C/C(=C/c1ccccc1)/Br,mutagenic
+COC(=O)CCCCC(=O)OC,non-mutagenic
+OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,non-mutagenic
+CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C,mutagenic
+Oc1c(cc(cc1[N+](=O)[O-])c1ccccc1)[N+](=O)[O-],mutagenic
+Oc1ccc2c(c1)ccc1c2ccc2c1cccc2,mutagenic
+O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C,mutagenic
+Cc1cc2ncccc2c2c1n(C)c(n2)N,mutagenic
+Clc1cc(Cl)nc(n1)Cl,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,mutagenic
+CCOc1ccccc1[N+](=O)[O-],mutagenic
+c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3,mutagenic
+C=C[C@H]1CO1,mutagenic
+S=C(NC1CCCCC1)NC1CCCCC1,non-mutagenic
+CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC,non-mutagenic
+CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC,mutagenic
+Oc1ccc(cc1N)S(=O)(=O)O,non-mutagenic
+CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,non-mutagenic
+CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C,non-mutagenic
+ON=C,non-mutagenic
+Clc1cc(Cl)c2c(c1O)nccc2,non-mutagenic
+OCCc1c(nc(n2c1ncn2)N)c1ccccc1,non-mutagenic
+Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br,non-mutagenic
+ClC1C2C(Cl)C(C(C1Cl)(C2(C)C(Cl)Cl)C(Cl)Cl)Cl,non-mutagenic
+Nc1ccc2c(n1)c1ccccc1cc2,mutagenic
+ClC(=C1OC(=O)C(=C1Cl)Cl)Cl,mutagenic
+C=C1CC23CC1CCC3C1(C(CC2)C(C)(CCC1)C(=O)O)C,non-mutagenic
+N#Cc1ccc2c(c1)n(C)c(n2)N,mutagenic
+N#Cc1cc(Br)c(c(c1)Br)O,non-mutagenic
+CC(N(C(C)C)N)C,mutagenic
+CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,non-mutagenic
+C=C1CC(=O)O1,non-mutagenic
+CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N(C(=O)C)O,mutagenic
+CCCC[C@H](COCCCN)CC,non-mutagenic
+OCC1(CO)CO[C@H](N1)c1ncc(n1C)[N+](=O)[O-],mutagenic
+O=NN(C(=O)c1c(NC)ncn1C)C,mutagenic
+C[Si](O)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-],mutagenic
+COc1cc(ccc1N)c1ccc(c(c1)OC)N,mutagenic
+CCOc1ccc(cc1N)N,mutagenic
+[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-],mutagenic
+O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,mutagenic
+Cn1c(N)nc2c1cc1cnccc1n2,non-mutagenic
+c1ccc(nc1)c1cccnc1,mutagenic
+CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1,non-mutagenic
+COC(=O)c1ccc(cc1)CN(N=O)C,non-mutagenic
+O=CCCC(N(C(=O)OCC)N=O)c1cccnc1,mutagenic
+O=C1CCC(N1C)c1cccnc1,non-mutagenic
+Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O,non-mutagenic
+OC(=O)CCC(=O)O,non-mutagenic
+Nc1cc(Cl)c(c(c1)Cl)Cl,non-mutagenic
+CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C,non-mutagenic
+CN1CCN(CC1)C,non-mutagenic
+O/N=C(/c1cc(O)c(c(c1)O)O)\N,mutagenic
+CNC,non-mutagenic
+Brc1c(C)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+[O-][N+](=O)c1ccc2-c3c([C@H](c2c1)O)cccc3,mutagenic
+OCCCN=N,mutagenic
+CC=O,non-mutagenic
+OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,non-mutagenic
+c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3,mutagenic
+OCC#C,mutagenic
+[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc(c3)[N+](=O)[O-],mutagenic
+OCCCCN(CCO)N=O,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=N/c1snc2c1cccc2,mutagenic
+OCC(Cc1ccccc1)CN=N#N,mutagenic
+Brc1ccc2c(c1)C=CC1C2CCCC1,non-mutagenic
+Cc1nsc(c1)N,mutagenic
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,mutagenic
+OC(CN=N#N)Cn1ccc(=O)[nH]c1=O,mutagenic
+O=NN(c1ccccc1)c1ccccc1,non-mutagenic
+S=C1SSC2=NCCN12,non-mutagenic
+COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1,non-mutagenic
+Cc1ccc(cc1)CC1OC1,mutagenic
+O=C1CCCCCN1,non-mutagenic
+Nc1nc2c(n1C)ccc1c2cccn1,mutagenic
+CN(N=O)C[C@H](O)C,mutagenic
+Oc1cc2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],mutagenic
+C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1,mutagenic
+OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2,non-mutagenic
+CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C,mutagenic
+ClCCOC/C(=C\Cl)/Cl,mutagenic
+O=Cc1cccc(c1)c1ccccc1,non-mutagenic
+CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O,non-mutagenic
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,mutagenic
+COC(=O)CC(=O)OC,non-mutagenic
+Clc1ccc(c(c1)N)O,mutagenic
+Nc1sc2c(n1)cc(c(c2)C)C,mutagenic
+SCC(C(=O)O)NC(=O)C(S)(C)C,non-mutagenic
+c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2,mutagenic
+Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+Cc1nc2c(nc1C)ccc1c2nc(n1C)N,mutagenic
+[O-][N+](=O)c1ccccc1N,non-mutagenic
+c1ccc[nH]1,non-mutagenic
+FC(I)(F)F,mutagenic
+Cc1nc2c(nc1C)ccc(c2C)N,mutagenic
+COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,non-mutagenic
+[O-][N+](=O)c1cc(N)c(c(c1)N)C,mutagenic
+O[C@H]1C[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)[C@@H](C)C(=O)O1)C,mutagenic
+N#Cc1cc(c2ccncc2)c(nc1O)C,non-mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+OCc1ccc(cc1)NNC(=O)C,mutagenic
+Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl,non-mutagenic
+CC(=O)OC1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,mutagenic
+Cc1cc(ccc1N=Nc1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)O,mutagenic
+NNc1ccc(cc1)[N+](=O)[O-],mutagenic
+CC[C@H]([C@@H](CO)C)C,non-mutagenic
+[O-][n+]1ncc2c(c1)cccn2,non-mutagenic
+Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N,mutagenic
+[O-][n+]1cccc2c1C=CC1C2O1,non-mutagenic
+Cl/C=C\Cl,non-mutagenic
+CC(=O)Nc1cccc(c1)O,non-mutagenic
+O=C1CCC(N1)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1,non-mutagenic
+Oc1ccc(cc1)/C=N/c1snc2c1cccc2,mutagenic
+O=Nc1ccc(cc1)C(=O)C,mutagenic
+OCc1cc2CC[C@H](Nc2cc1[N+](=O)[O-])CNC(C)C,mutagenic
+OOC(c1ccccc1)(C)C,mutagenic
+Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N,mutagenic
+OC(=O)CN(CC(=O)O)CC(=O)O,non-mutagenic
+COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C,non-mutagenic
+C[C@@H](c1ccccc1)CCc1ccccc1,non-mutagenic
+Nc1cc2nc3c(nc2cc1C)ccc(c3N)C,mutagenic
+CS(=O)C,non-mutagenic
+CNC(=O)c1ccccc1,non-mutagenic
+O=CNNc1scc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+COCCOC,mutagenic
+Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1,mutagenic
+COP(=O)(O)O,non-mutagenic
+CCCCOC(=O)C,non-mutagenic
+ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,mutagenic
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,mutagenic
+OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F,non-mutagenic
+ClCc1ccc(cc1)OC,non-mutagenic
+ClC(C(=O)C(Cl)Cl)Cl,mutagenic
+O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-],non-mutagenic
+CC[C@H]1CO1,mutagenic
+Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C,mutagenic
+C=CN=Nc1ccccc1,mutagenic
+CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2,non-mutagenic
+CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4,non-mutagenic
+Oc1ccc(cc1)/C=C/C(=O)c1ccccc1,non-mutagenic
+O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,non-mutagenic
+Oc1ccc(c(c1)O)O,mutagenic
+CNC=O,non-mutagenic
+Fc1cccc2c1ccc1c2nccc1,mutagenic
+OCC1OC(CC1O)n1cc(O)c(nc1=O)N,non-mutagenic
+O=c1oc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],mutagenic
+CC(C(=O)NCc1ccccc1)NCc1ccccc1,non-mutagenic
+O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)C)C,mutagenic
+Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N,mutagenic
+COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O,non-mutagenic
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N,mutagenic
+O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1,mutagenic
+C1CCc2c(C1)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,mutagenic
+OC(=O)C1OC(O/N=C(/c2ccccc2)\N)C(C(C1O)O)O,non-mutagenic
+CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,non-mutagenic
+O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,mutagenic
+Clc1ccc(c(c1)C(=O)O)Cl,non-mutagenic
+CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1,non-mutagenic
+[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3,mutagenic
+ClCc1ccc(cc1)OC(=O)C,mutagenic
+Oc1[nH]cnc2-c1cnn2,non-mutagenic
+Nc1ccccc1O,mutagenic
+O=NN1CCSCC1,mutagenic
+CC1(CO1)C=C,non-mutagenic
+CNC1Cc2cccc3c2c(C1)ccc3,mutagenic
+Nc1ccc2c(c1)cc1c([n+]2C)cccc1,mutagenic
+Oc1cc2ccccc2c2c1c1ccccc1cc2,non-mutagenic
+C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO,mutagenic
+Nc1ncnc2c1ncn2Cc1ccccc1,mutagenic
+Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N,mutagenic
+CC(CON=O)C,mutagenic
+ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,mutagenic
+CCOC(/C=C(\CCC=C(C)C)/C)OCC,non-mutagenic
+CCCc1ccc2c(c1)OCO2,non-mutagenic
+OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O,non-mutagenic
+CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,mutagenic
+Nc1ccc(c2c1cccc2)N,mutagenic
+Cl/C=C(/C(Cl)Cl)\Cl,mutagenic
+CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C,non-mutagenic
+ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O,mutagenic
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O,mutagenic
+Oc1cccc(c1)O,non-mutagenic
+CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,mutagenic
+Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N,non-mutagenic
+O=Cc1ccc2-c1cc(ccc2C)C(=C)C,mutagenic
+COc1ccc2c(c1)c1oc(=O)ccc1c(c2)[N+](=O)[O-],mutagenic
+OC1C=C2CC=C3C(C2(CC1O)C)CC(C1(C3CC=C1C(=O)C)C)O,non-mutagenic
+OC(=O)c1c(Cl)cccc1Cl,non-mutagenic
+O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N,non-mutagenic
+CC(=O)Nc1ccc(cc1)C(=O)O,non-mutagenic
+[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],non-mutagenic
+[O-][N+](=O)/C=C/c1ccco1,non-mutagenic
+COC1=CC(=O)C=CC1=O,non-mutagenic
+O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1,mutagenic
+CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C,mutagenic
+C/C=C/c1ccc(cc1OC)OC,non-mutagenic
+BrCC1=C(Cl)C(=O)OC1,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c(C)ccc2,mutagenic
+ClCCN([P@]1(=O)OCC[C@H](N1)O)CCCl,mutagenic
+N#CC1(O)CCCCC1,non-mutagenic
+ONC(=O)c1ccc(c(c1)O)O,mutagenic
+CC(CC1NC(=O)CNC1=O)C,non-mutagenic
+c1ccc(cc1)/C=C/c1ccccc1,non-mutagenic
+[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,mutagenic
+Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],mutagenic
+Brc1c(O)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+C[C@H](COC(C)(C)C)O,mutagenic
+O=C1N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N([C@H](C(=O)O[C@H]([C@@H]1NC(=O)c1c2-c(oc3c(n2)c(ccc3C)C(=O)N[C@H]2[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C(=O)[C@H]3N(C(=O)[C@@H](NC2=O)C(C)C)CCC3)C)c(c(=O)c1N)C)C)C(C)C)C,non-mutagenic
+O=NN1CCCCCCC1,mutagenic
+Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O,non-mutagenic
+O=C1NC(=O)NC(=O)C1(O)O,non-mutagenic
+OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,non-mutagenic
+CC[C@H]([N+](=O)[O-])CO,non-mutagenic
+ClCCNc1ccc(cc1)CCCC(=O)O,mutagenic
+Cc1ccc(cc1)Cl,non-mutagenic
+OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O,non-mutagenic
+Fc1cc2cccnc2c2c1cccn2,mutagenic
+Cc1cc(C)c2c(c1N)nsn2,mutagenic
+ONc1cccc(c1)c1ccccc1,non-mutagenic
+Nc1ccc2c(c1S(=O)(=O)O)cccc2,mutagenic
+OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,non-mutagenic
+OC(=O)CCCc1c[nH]c2c1cccc2,non-mutagenic
+C1C=Cc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,mutagenic
+Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],mutagenic
+Clc1cc(Cl)c(c(c1)Cl)O,non-mutagenic
+Cc1ccco1,non-mutagenic
+C=CCNCC=C,non-mutagenic
+[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,non-mutagenic
+OC1COC(C(C1O)O)Nc1ccc(cc1)C(=O)O,non-mutagenic
+O=C1C=Cc2c(C31OC3(C)C(=O)C)cccc2,non-mutagenic
+CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3,non-mutagenic
+CC(=O)c1ccc[nH]1,mutagenic
+COc1cc(N)c(cc1N)OC,mutagenic
+c1ccc2c(c1)Sc1c(O2)cccc1,non-mutagenic
+[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,mutagenic
+COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1O)O)O,mutagenic
+C=Cc1cccnc1,non-mutagenic
+O=C(Cc1ccccc1)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,non-mutagenic
+Nc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O,non-mutagenic
+OCCSN=O,mutagenic
+O=NN1CCNC1=O,mutagenic
+CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,non-mutagenic
+C/C=C/Cl,mutagenic
+Nc1c(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,mutagenic
+[O-][N+](=O)c1ccc(cc1)OC[C@@H]1OC1,mutagenic
+c1ccc2c(c1)c1sc3c(c1cc2)cccc3,mutagenic
+[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-],mutagenic
+c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1,mutagenic
+CC([N+](=O)[O-])C,mutagenic
+OCC(COP(=O)(O)O)O,non-mutagenic
+O=C(c1cc(O)c(c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O,non-mutagenic
+CCN(N=O)CC,mutagenic
+CC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1CC2C3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,non-mutagenic
+COC12OOC2(C)Oc2c1cccc2,mutagenic
+COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,non-mutagenic
+O=NN(C(=O)N)C[Si](C)(C)C,mutagenic
+BrCC(CBr)Cl,mutagenic
+Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(OC(=O)C[C@](C(=O)O)(CC(=O)O)O)C,non-mutagenic
+OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O,non-mutagenic
+O[C@@H]1[C@@H](O)C=C2c3c1cccc3-c1c2ccc2c1cccc2,mutagenic
+CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+C1COC1=O,mutagenic
+NC(=O)c1ccccc1O,non-mutagenic
+CC1CCN(CC1)N=O,mutagenic
+C[Si](c1ccc(cc1)[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C,mutagenic
+CC(OC[C@@H]1OC1)(C)C,mutagenic
+Clc1ccc(c(c1)Cl)C(=O)Cl,mutagenic
+Cc1ccc(c(c1)C)O,mutagenic
+CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,mutagenic
+NCCCCCCCCCCC(=O)O,non-mutagenic
+NCCCl,mutagenic
+[O-][n+]1cccc2c1c(O)ccc2,non-mutagenic
+CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC,mutagenic
+Cn1cnc2c1c(=O)[nH]c(=O)n2C,non-mutagenic
+CC(CC(=O)Nc1ccc(cc1)O)O,non-mutagenic
+OC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C,non-mutagenic
+O=C1CCCCC1=O,mutagenic
+CCC/C=C/C=O,mutagenic
+[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+OC(=O)C(CCl)Cl,non-mutagenic
+C=CC=O,mutagenic
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br,mutagenic
+CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=C(C1=O)O)O)O,non-mutagenic
+OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I,non-mutagenic
+O=C1OCCN1P(=O)(N1CCOC1=O)Cl,mutagenic
+ClC1=C(Cl)C(=O)OC1,mutagenic
+Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-],mutagenic
+NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F,non-mutagenic
+COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC,non-mutagenic
+COC(=O)c1ccco1,non-mutagenic
+OCc1ccc(cc1)O,non-mutagenic
+CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,non-mutagenic
+c1ccc(nc1)c1cccc(n1)c1ccccn1,mutagenic
+Nc1ccc(cc1)/C=C/c1cccc(c1)Cl,mutagenic
+Clc1ccc(cc1)S(=O)(=O)C,non-mutagenic
+C[n+]1cccc(c1)OC(=O)N(C)C,non-mutagenic
+CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,non-mutagenic
+c1ccc2c(c1)c1c(cn2)cnc2c1cccc2,non-mutagenic
+C=CC#N,mutagenic
+COC(=O)Nc1nc2c([nH]1)ccc(c2)O,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NO,mutagenic
+CCN(c1ccc(cc1)N=Nc1ccccc1)CC,non-mutagenic
+CCOCCOC(=O)/C=C\c1ccc(cc1)OC,non-mutagenic
+Nc1nc2c([nH]1)cccc2,non-mutagenic
+OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N,non-mutagenic
+O=C(OC(C)(C)C)CN=N#N,mutagenic
+[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1,mutagenic
+[O-][N+](=O)c1cccc(c1N)N,mutagenic
+CCN(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,mutagenic
+OC[C@@H]1CO[C@H](O1)[C@@H](I)C,mutagenic
+Cc1cc([N+](=O)[O-])c(c2c1[nH]c1c2cccc1)C,mutagenic
+O=C1C2OC2C2c3c1c(O)ccc3C1c3c2ccc(c3C(=O)C2C1O2)O,mutagenic
+CCCCCCOC(=O)C(=C)C,non-mutagenic
+CS(=O)(=O)OCCc1ccc(cc1)OCc1ccccc1,mutagenic
+O=CC1C(=CCC2C1(C)CCCC2(C)C)C=O,non-mutagenic
+Nc1ccc(cc1)Br,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,mutagenic
+Cc1ccc2c(c1)c(C)c1c(-c3ccccc3C(C1O)O)n2,non-mutagenic
+Nc1cc2c(c3c1cccc3)ccc1c2cccc1,mutagenic
+CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C,mutagenic
+NC(C(=O)O)CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,non-mutagenic
+Cc1ccccn1,non-mutagenic
+Clc1ccc(c(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,non-mutagenic
+Cn1c(N)nc2c1cc(cn2)c1ccccc1,mutagenic
+Cc1ccc2c(c1)nc1c(c2)ccc2c1cccc2,mutagenic
+CNCCCC(=O)O,non-mutagenic
+O=C/C=C\c1ccccc1,mutagenic
+ClC(Cl)(Cl)Cl,non-mutagenic
+OC/C=C/c1ccccc1,non-mutagenic
+O=C1CCCO1,non-mutagenic
+Cc1ccc2c(c1C)c1ccccc1cc2,non-mutagenic
+OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,non-mutagenic
+Cc1cn(CC(CN=N#N)O)c(=O)nc1OC,mutagenic
+[O-][N+](=O)NC,non-mutagenic
+CC(=CCC1CCCC1=O)C,non-mutagenic
+Fc1ccc2c(c1F)cccn2,mutagenic
+Nc1cc(C(=O)O)c(c(c1)S(=O)(=O)O)O,non-mutagenic
+CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,non-mutagenic
+Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2,mutagenic
+O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O,non-mutagenic
+ClCCSCc1ccccc1,mutagenic
+ONc1cc(C)cc(c1)C,mutagenic
+Fc1cnc2c(c1)c(N)ccc2,mutagenic
+ClCCN(c1ccc(cc1)CCCNc1c2ccccc2nc2c1cccc2)CC,mutagenic
+C1CNCCO1,non-mutagenic
+Cc1ccc(cc1)N=Nc1c(O)ccc2c1cccc2,non-mutagenic
+O=Nc1cc2c(c3c1cccc3)ccc1c2cccc1,mutagenic
+S=C=Nc1cccc2c1cccc2,mutagenic
+CNC(=O)Oc1cc2ccccc2c2c1cccc2,mutagenic
+Oc1cc2C[C@@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O,non-mutagenic
+c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,mutagenic
+Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,non-mutagenic
+O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C,non-mutagenic
+OCC1OC(OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,mutagenic
+CO/C(=C\C(=O)O)/C(=O)C(=C)C,mutagenic
+CO/C(=C\C(=O)O)/C(=O)C(=C)C,non-mutagenic
+O=C1CCc2c1c1c(cc2)ccc2c1cccc2,non-mutagenic
+CCCCOCCCC,non-mutagenic
+CCNC(=N)N([N+](=O)[O-])N=O,mutagenic
+CNc1ccc2c(c1C)nc(cn2)c1ccccc1,mutagenic
+CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,non-mutagenic
+Cn1cnc2c1c(=O)n(C)c(=O)n2C,non-mutagenic
+CN1CCc2c3C1C(O)c1ccccc1-c3c1c(c2)OCO1,mutagenic
+CC(=C)C,non-mutagenic
+O=c1cc(C)c2c(o1)c1OC3(C(c1cc2)(C)OO3)C,mutagenic
+O=Cc1ccc(cc1)Cl,non-mutagenic
+CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+O=C(C(Br)C)NC(C)(C)C,non-mutagenic
+OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C,non-mutagenic
+Oc1cccc2c1ccc1c2c2c([nH]1)cc(c1c2cccc1)[N+](=O)[O-],mutagenic
+OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,mutagenic
+Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,mutagenic
+Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3,non-mutagenic
+NNC(=O)c1[nH]c2c(c1N)cccc2,mutagenic
+CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3cn2)CC,mutagenic
+C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C,non-mutagenic
+CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC,mutagenic
+CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,non-mutagenic
+CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC,non-mutagenic
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,non-mutagenic
+Clc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+Nc1ccc2c(c1)[nH]c1c2cccc1,mutagenic
+N[C@@H](c1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3,mutagenic
+CC(=C)C1CO1,non-mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F,mutagenic
+O=C1c2ccccc2-c2c1c1ccccc1cc2,non-mutagenic
+C[C@]12CC[C@H](CC1)C(O2)(C)C,non-mutagenic
+CCN(C(=S)SSC(=S)N(CC)CC)CC,non-mutagenic
+CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F,mutagenic
+BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],mutagenic
+Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O,non-mutagenic
+CN(c1[nH]cnc2-c1ncn2)C,mutagenic
+ClC(C(C(F)(F)F)(F)F)Cl,non-mutagenic
+O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1,non-mutagenic
+Nc1cccc2c1nc1cccc(c1n2)N,mutagenic
+ClCCN(C(=O)NCc1cnc(nc1N)C)N=O,mutagenic
+CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+C1=C[C@H]2[C@@H](C1)[C@@H]1C=C[C@H]2C1,non-mutagenic
+COCCOCCOCCOC,mutagenic
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic
+COC(=O)C(CSCCCl)N,mutagenic
+c1ccc(cc1)N=Nc1ccccc1,mutagenic
+Nc1ccccc1Cl,non-mutagenic
+ClCCOP(=O)(OCCCl)OCCCl,non-mutagenic
+OC(=O)[C@H]1[C@H]2[C@]3([C@@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O,non-mutagenic
+CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC,non-mutagenic
+Clc1ccc2c(c1)c1ccccc1o2,mutagenic
+OC(=O)COc1ccc(cc1Cl)Cl,non-mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,non-mutagenic
+CCCCCCCCOc1ccc(cc1)C(=O)O,non-mutagenic
+ClCCl,mutagenic
+Cc1cccc2c1-c1cc3ccccc3cc1C1C2N1,mutagenic
+N#CCc1cn(c2c1cccc2)N=O,mutagenic
+CC(CC(=O)C)C,non-mutagenic
+OC(=O)COc1ccc(cc1)Cl,non-mutagenic
+COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC,mutagenic
+ClC(=O)c1ccc(cc1)C(=O)Cl,mutagenic
+CCCCCCCCC(=O)OCC=C,non-mutagenic
+Clc1cccc(c1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)Cl,mutagenic
+OC(=O)c1cccc(c1N)O,non-mutagenic
+ClC1c2cc3ccccc3c3c2c2c1cccc2cc3,mutagenic
+COC(=O)c1nc(c2ccc3c(n2)C(=O)C=CC3=O)c2c(c1)c1ccccc1[nH]2,mutagenic
+c1ccc2c(c1)ccc1c2cccn1,mutagenic
+ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC,mutagenic
+C[C@H](C[N+](NC(=O)C(=C)C)(C)C)O,non-mutagenic
+ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl,mutagenic
+COc1cc2cccnc2c(c1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)C(CC)CCOCN1C=CN(C1/C=N/O)C,non-mutagenic
+CN(CCN(c1ccccn1)Cc1cscc1)C,non-mutagenic
+CCOC(=O)C(=O)C,non-mutagenic
+Clc1ccc(cc1)Br,non-mutagenic
+CCC(=O)C,non-mutagenic
+COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,mutagenic
+O=C1CCc2c(O1)cccc2,non-mutagenic
+N#C/C=C\C#N,non-mutagenic
+Brc1ccc(cc1)C(=O)C1OC1c1ccccc1,non-mutagenic
+OC[C@@H](CI)O,mutagenic
+CCCCC[C@H](OC(=O)c1cccc(c1)C(=O)O[C@@H](CCCCC)CC)CC,non-mutagenic
+COC(=O)[C@@]1(O[C@@]1(C)[C@@H](C(C)C)O)C(=O)N,mutagenic
+Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+c1ccc2c(c1)Oc1c(O2)cccc1,non-mutagenic
+[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Cc1cccc2c1ccc1c2cccc1,mutagenic
+Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,mutagenic
+OOCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,mutagenic
+OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1,mutagenic
+OC(=O)c1ccccc1N,non-mutagenic
+OCC(=O)C1(O)CC(OC2CC(N)CC(O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,mutagenic
+[O-][N+](=O)c1cccc(c1O)N,non-mutagenic
+COc1c(O)cc2c3c1-c1ccccc1CC3N(CC2)C,mutagenic
+CC1(C)C2CC3C(C1C2)(C)O3,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1,mutagenic
+CC(=O)Nc1ccc2c(c1)cccn2,mutagenic
+Oc1cccc2c1C(=O)c1cccc(c1C2=O)O,mutagenic
+OC(=O)C1CC(N(C1(C)C)O)(C)C,non-mutagenic
+OCCN(c1ccc(cc1)N=Nc1ccc(nc1)N(CCO)CCO)CCO,non-mutagenic
+CCCCCN(CCCCC)CCCCC,non-mutagenic
+COc1cc(OC)c2c(c1)OC1C2C2OC2O1,mutagenic
+Clc1nncc2c1nccc2,mutagenic
+CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C,non-mutagenic
+Cc1cccc(c1)C,non-mutagenic
+O[C@@H](COc1cccc2c1cccc2)CNC(C)C,non-mutagenic
+OCc1ccc2c(c1)nc1c(c2CO)ccc2c1cccc2,non-mutagenic
+Clc1ccc(c(c1)[N+](=O)[O-])N,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCCC,mutagenic
+BrCc1ccc(cc1)CBr,non-mutagenic
+O=CNc1ccc(cc1)Oc1ccc(cc1Cl)Cl,mutagenic
+OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F,non-mutagenic
+Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(O)nc2c1cccc2,non-mutagenic
+Clc1nncc2c1cncc2,non-mutagenic
+Sc1ccccc1,non-mutagenic
+Clc1cccnc1,non-mutagenic
+Clc1ccc(cc1)SCc1ccc(cc1)Cl,non-mutagenic
+C/C(=N/O)/C(=O)C,non-mutagenic
+BrCBr,mutagenic
+NCCCN(CC)CC,non-mutagenic
+N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F,non-mutagenic
+COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-],non-mutagenic
+O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2,mutagenic
+CC(C(CBr)Br)Cl,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1O)[N+](=O)[O-])O,non-mutagenic
+CN(c1nc(nc(n1)N(C)C)N(C)C)C,non-mutagenic
+C1CCCCC1,non-mutagenic
+OCC(C(C(C1SCCN1N=O)O)O)O,non-mutagenic
+CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,non-mutagenic
+c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1,mutagenic
+Cc1ccc(cc1)N=NN(C)C,mutagenic
+C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C,non-mutagenic
+Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],mutagenic
+O=NN(Cc1cccc(c1)C#N)C,mutagenic
+c1nccs1,mutagenic
+Cc1cc2cccc3-c4c(-c(c1)c23)cc1ccccc1c4,mutagenic
+Clc1ccncc1,non-mutagenic
+C[C@H](COC[C@H](O)C)O,non-mutagenic
+CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)c1ccccc1)cccc3,non-mutagenic
+O=C1CCc2c1c(C)c(C)c1c2ccc2c1cccc2,mutagenic
+NC[C@H](N)C,non-mutagenic
+CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O,non-mutagenic
+OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1,non-mutagenic
+OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N,non-mutagenic
+Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1,non-mutagenic
+OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN(CCCNC(=N)CC2CCC(CC2)Cl)C)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(C(=O)N)CNCC(C(=O)N)N)c2c[nH]cn2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,mutagenic
+CC[N+](=C1C=CC(=C(c2ccc(cc2S(=O)(=O)O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,non-mutagenic
+Fc1cccc2c1cccn2,mutagenic
+Clc1ccc(c(c1)N)C,non-mutagenic
+O1CCOCCOCCOCCOCCOCCOCC1,non-mutagenic
+OC(COc1ccccc1C1CCCC1)CNC(C)(C)C,mutagenic
+S1CC1,mutagenic
+C1OC(=O)C=C1,non-mutagenic
+O=NN(C1OCC(C(C1O)O)O)CCc1c[nH]c2c1cccc2,mutagenic
+NNC(=O)CN(c1ccc2c(c1)cccc2)C,non-mutagenic
+COc1nsc2c1ccc(c2)[N+](=O)[O-],mutagenic
+CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C,non-mutagenic
+[O-][N+](=Nc1ccc2-c3c(Cc2c1)cccc3)c1ccc2-c3c(Cc2c1)cccc3,non-mutagenic
+CCC(=O)C(=O)C,non-mutagenic
+CCCCC#N,non-mutagenic
+ON(c1ccc(cc1)Br)C(=O)C,non-mutagenic
+ONc1c(C)cccc1C,mutagenic
+Cc1cc(O)c(c(=O)o1)C(=O)C,non-mutagenic
+c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1,mutagenic
+CC(C[C@H](Nc1ccc(cc1)Nc1ccccc1)C)C,non-mutagenic
+BrCc1c2ccc3c(c2cc2c1cccc2)cccc3,mutagenic
+C1Cc2c(C1)c1ccc3c(c1cc2)cccc3,non-mutagenic
+CC(C1CCC2(CC1)OC2)(C)C,non-mutagenic
+[O-][N+](=O)c1ccc2c(c1)cccc2C,mutagenic
+COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC,non-mutagenic
+CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C,non-mutagenic
+CC1c2ccccc2-c2c1cc(C)c(c2)C,mutagenic
+Cc1c2ccccc2c(c2c1cccc2)C,mutagenic
+OC(=O)Cc1c[nH]c2c1cc(O)cc2,non-mutagenic
+N#CSCSC#N,non-mutagenic
+Nc1nc(C)c2c(c1C)[nH]c1c2cccc1,mutagenic
+[O-][N+](=O)c1cccc2c1nc1cccc(c1n2)[N+](=O)[O-],non-mutagenic
+[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O,mutagenic
+COc1ccc(cc1)/C=C/c1ccc(cc1)N,mutagenic
+OC1C(O)C(OC(C1O)C(=O)O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,non-mutagenic
+Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1c(c2)[N+](=O)[O-],mutagenic
+O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1,mutagenic
+O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1,mutagenic
+BrCC#C,mutagenic
+Cc1ccncc1,non-mutagenic
+NCCC(N)C,non-mutagenic
+CCCC(C(=O)O)CCC,non-mutagenic
+CC(=O)Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CCSCCOP(=S)(OC)OC,non-mutagenic
+CC(COS(=O)(=O)c1ccccc1)C,mutagenic
+N#N=NCCC(c1ccccc1)c1ccccc1,mutagenic
+[O-][N+](=O)c1ccc2c(c1)cccc2,mutagenic
+CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C,mutagenic
+CCNC(=S)NCC,non-mutagenic
+CCCC[C@H](CO)CC,non-mutagenic
+Oc1ccc(cc1)OP1(Oc2ccc(cc2)O)NP(Oc2ccc(cc2)O)(Oc2ccc(cc2)O)NP(N1)(Oc1ccc(cc1)O)Oc1ccc(cc1)O,non-mutagenic
+ClCCNC(=O)Sc1[nH]cnc2-c1ncn2,mutagenic
+CCCCCCCCCCCCC=C,non-mutagenic
+N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N,mutagenic
+O=C(c1[nH]c2c(c1N)cccc2)N/N=C/c1ccccc1,non-mutagenic
+CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O,non-mutagenic
+CN(CCCNc1c2ccccc2nc2c1c(ccc2C)[N+](=O)[O-])C,mutagenic
+[O-][N+](=O)c1cccc2c1[nH]c1c2cccc1,mutagenic
+CCON(C(=O)c1ccccc1)OC(=O)C,mutagenic
+Nc1cccc2c1cc1ccccc1n2,mutagenic
+O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3,mutagenic
+Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br,non-mutagenic
+O=Cc1ccccc1,non-mutagenic
+CCCCCCCCCCCC=C,non-mutagenic
+CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O,non-mutagenic
+CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C,non-mutagenic
+CC(=O)OCc1ccccc1,non-mutagenic
+OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO,mutagenic
+COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,mutagenic
+COC(=O)c1ccccc1C(=O)OC,non-mutagenic
+BrCc1cccc(c1)CBr,non-mutagenic
+c1ccc(cc1)[Se][Se]c1ccccc1,mutagenic
+Clc1cccc(c1O)Cl,non-mutagenic
+Cc1cc2cc3ccccc3cc2c2c1cccc2,mutagenic
+ClC(C(=O)N1CCN(C1=O)c1ncc(s1)[N+](=O)[O-])Cl,mutagenic
+OC(CO)CN=N#N,mutagenic
+Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,mutagenic
+CCc1ccc2-c3c(-c4c2c1ccc4)cccc3,non-mutagenic
+O=C1CCc2c1cc(c1c2ccc2c1cccc2)C(F)(F)F,mutagenic
+O=C1NC(=O)[C@@H]2[C@H]1CC=CC2,non-mutagenic
+CN1CCC[C@@H]1c1cccnc1,non-mutagenic
+Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,mutagenic
+NC(=S)c1c(Cl)cccc1Cl,mutagenic
+CC(=O)N(c1snc2c1cccc2)C,non-mutagenic
+c1ccc(cc1)/C=N/c1snc2c1cccc2,non-mutagenic
+c1cc(OCC2CO2)c2c(c1)cns2,mutagenic
+OCNC(=O)NCO,mutagenic
+OC1C(O)C(O)COC1N(c1ccc(cc1)C)N=O,mutagenic
+CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CCNCC,non-mutagenic
+C1O[C@H]1C=O,mutagenic
+COc1cc(ccc1NC(=O)C)NC(=O)C,non-mutagenic
+CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C,mutagenic
+[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,mutagenic
+CN([C@H]1C(=O)C(=C([C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C(=O)N)C,non-mutagenic
+CC1(CO1)C1CO1,mutagenic
+ClCc1ccc(cc1)C,non-mutagenic
+COC1=CC(=O)C=C/C/1=N\c1c2ccccc2nc2c1cccc2,non-mutagenic
+CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C,mutagenic
+CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C,non-mutagenic
+OC[C@@H](CBr)Br,mutagenic
+Nc1ccc(c(c1)O)[N+](=O)[O-],mutagenic
+ClCc1ccc2c3c1-c1ccccc1-c3ccc2,mutagenic
+Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,mutagenic
+Nc1ccc2c(c1)nc1c(n2)cccc1,mutagenic
+O[C@H](C(=O)c1ccccc1)c1ccccc1,non-mutagenic
+OCCOC(=O)C=C,non-mutagenic
+CC(=O)CCC(=O)C,non-mutagenic
+[O-][N+](=O)c1cccc2c1cccc2C,mutagenic
+OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O,non-mutagenic
+O=NN(Cc1ccccc1)Cc1ccccc1,non-mutagenic
+COc1ccc(cc1N)NOS(=O)(=O)O,mutagenic
+O1CCN(CC1)Sc1nc2c(s1)cccc2,non-mutagenic
+CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O,non-mutagenic
+NC(C(S)(C)C)C(=O)O,mutagenic
+O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C,non-mutagenic
+O=C1CCCCC1,non-mutagenic
+ClCCNC(=O)N(CCCl)N=O,mutagenic
+c1ccc2-c3ncsc3CCc2n1,non-mutagenic
+COC(=O)/C(=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC)/Br,non-mutagenic
+O=C(c1ccccc1)Nc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+CC(c1ccccc1)Cl,non-mutagenic
+CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C,mutagenic
+N1CCc2c(C1)cccc2,non-mutagenic
+CCCCc1cc(C)cc(c1O)CCCC,non-mutagenic
+C1CCC2C(C1)c1ccccc1CC2,non-mutagenic
+CC(CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C,non-mutagenic
+COC(=O)C(NC(=O)C)CSCC(Br)C,mutagenic
+OCCN(c1ccc(c(c1)C)N=Nc1cccnc1)CCO,non-mutagenic
+CN(CCNC(=O)c1cccc2c1nc1ccccc1c2N)C,mutagenic
+ONc1ccc(c(c1)[N+](=O)[O-])C,non-mutagenic
+COc1cc(C=C)ccc1O,non-mutagenic
+CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O,non-mutagenic
+CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC,non-mutagenic
+COP(=O)(OC)O,non-mutagenic
+[O-][N+](=O)c1ccccc1C(=O)C,non-mutagenic
+Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C,mutagenic
+OC(c1c(C)cccc1[N+](=O)[O-])O,mutagenic
+Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,non-mutagenic
+Oc1[nH]nc2c1cccc2,non-mutagenic
+CN1CCNCC1,non-mutagenic
+O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2,mutagenic
+c1ccc2c(c1)ccc1c2ccc2c1ccnc2,mutagenic
+[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Cc1ccc2c(c1)cccc2,non-mutagenic
+[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1,mutagenic
+CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,mutagenic
+CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,non-mutagenic
+OCN=N,mutagenic
+CN(C)C,non-mutagenic
+NC1CCCCC1,non-mutagenic
+CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl,mutagenic
+CCN(C(=S)SSCC(C(=O)O)NC(=O)C)CC,non-mutagenic
+COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC,non-mutagenic
+O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1,non-mutagenic
+C(C1OC1)CC1OC1,mutagenic
+CCCCCN(CCCCO)N=O,mutagenic
+CC(=O)Nc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+Clc1ccc2c(c1)cc1c(c2)cccc1,mutagenic
+[O-][N+](=O)[CH-]CCCC,non-mutagenic
+Cc1cc2c(nc1N)[nH]c1c2cccc1,mutagenic
+COc1ccc(cc1)CN(c1ncccn1)CCN(C)C,non-mutagenic
+CC(C(=O)N)Br,mutagenic
+Nc1cc2ccc3c4c2c(c1)ccc4ccc3,mutagenic
+NC(=N)N,non-mutagenic
+OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2[N+](=O)[O-],mutagenic
+NC(=O)CI,non-mutagenic
+Nc1cc(N)c(c(c1)[N+](=O)[O-])C,mutagenic
+CC(CNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,mutagenic
+O=Nc1cccc(c1)C,non-mutagenic
+COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1,mutagenic
+OCC1=C[C@@H]2CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,mutagenic
+OC(=O)c1occ(c1c1ccccc1)c1ccccc1,non-mutagenic
+O=C(c1ccccc1)Nc1snc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc(cc1)Oc1ccccc1,mutagenic
+CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C,non-mutagenic
+Fc1ccc(c2c1ccc1c2nccc1)F,mutagenic
+CCOC(=O)CBr,mutagenic
+Cc1ccc(cc1)O,non-mutagenic
+COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Cc1cccc2c1c1cc3ccccc3cc1cc2,mutagenic
+[O-][N+](=O)c1cc(ccc1n1cnc2c1ncnc2N)[N+](=O)[O-],mutagenic
+Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1,mutagenic
+CN(c1ccc(cc1)N)C,mutagenic
+N1[C@@H]([C@H]1c1ccccc1)c1ccccc1,mutagenic
+COc1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1c(N)ccc2c1c1ccccc1[nH]2,mutagenic
+CCCCN(CCO)N=O,mutagenic
+O=CC=O,mutagenic
+O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1,non-mutagenic
+OC(=O)C(=O)O,non-mutagenic
+CC[C@H](Nc1ccc(cc1)N[C@@H](CC)C)C,non-mutagenic
+O=C1CCc2c1cc(C)c1c2ccc2c1cccc2,mutagenic
+O=CCCCC=O,mutagenic
+OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2,mutagenic
+NC(=O)OCc1ncc(n1C)[N+](=O)[O-],mutagenic
+OCC1(CO1)C12OC2C2(C(=CC1=O)CCC(C2C)O)C,mutagenic
+ClCCN(CCCl)C,mutagenic
+O=C1C=CC(=O)c2c1cccc2,mutagenic
+OC(=O)Cc1cccc2c1cccc2,non-mutagenic
+O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C,non-mutagenic
+CNc1ccc2c(c1N)nc(cn2)C,non-mutagenic
+CN(C(=S)SSC(=S)N(C)C)C,mutagenic
+OCc1ccccc1,non-mutagenic
+Oc1c2c(ccc3c2OCCO3)nc2c1cccc2,mutagenic
+OCCCNC(=O)C(C(CO)(C)C)O,non-mutagenic
+BrCC(C)(C)C,non-mutagenic
+CCCCN([C@H](OC(=O)C)CCC)N=O,mutagenic
+OC1C2OC2c2c(C1O)cccn2,non-mutagenic
+c1ccc2c(c1)c(ccc2)CC1CO1,mutagenic
+CC(=O)Nc1cnc2c(c1)cccc2,non-mutagenic
+CCC(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+Clc1nncc2c1cccc2,non-mutagenic
+Cc1ccc(c(c1)[N+](=O)[O-])N,mutagenic
+CCN(c1ccc(cc1)N)CC,mutagenic
+CC1CCCC1,non-mutagenic
+Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O,non-mutagenic
+O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-],mutagenic
+c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/SCC(CO)O,non-mutagenic
+COc1cc(ccc1OC)c1nc(c([nH]1)c1ccccc1)c1ccccc1,mutagenic
+O=NN1CCSC1C(C(C(C(O)C)O)O)O,non-mutagenic
+CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl,non-mutagenic
+CC(=CC1C(C1(C)C)C(=O)O)C,non-mutagenic
+Clc1cc(Cl)c(c(c1Cl)O)Cl,non-mutagenic
+COP(=O)(NC(=O)C)SC,non-mutagenic
+c1cnc2c(c1)ccc1c2cccn1,mutagenic
+COC(=O)COc1ccc(cc1Cl)Cl,non-mutagenic
+Oc1cccc2c1c(O)c1c(c2)cccc1O,non-mutagenic
+OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F,non-mutagenic
+O=NN1CCNCC1,mutagenic
+BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3,mutagenic
+CC(Cl)Cl,non-mutagenic
+[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O,mutagenic
+O=C/C=C\c1ccccc1OC,mutagenic
+CCNc1snc2c1cccc2,non-mutagenic
+O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C,non-mutagenic
+CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,non-mutagenic
+CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,non-mutagenic
+C=C[C@H](c1ccc(cc1)OC)OC(=O)C,mutagenic
+C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O,non-mutagenic
+CC(=O)C(=O)C,mutagenic
+CC(=O)Nc1cc2Cc3c(-c2cc1Cl)cccc3,mutagenic
+OC(=O)/C=C\C(=O)O,non-mutagenic
+O=C1CCCC2=C1C(C)(C)C(C2(C)C)C,non-mutagenic
+ClCCCBr,mutagenic
+O=c1cc(n(n1c1ccccc1)C)C,non-mutagenic
+CC1(O)C=Cc2c3C1(O)CCc3c1c(c2)c2ccccc2cc1,mutagenic
+Cc1cc(C)cc(c1)O,non-mutagenic
+Clc1c(Cl)cnn(c1=O)S(=O)(=O)C,mutagenic
+C1CCC(CC1)NSc1nc2c(s1)cccc2,non-mutagenic
+OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O,non-mutagenic
+COC(=O)C1=C(C)C(OC1=O)(C)O,non-mutagenic
+Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],mutagenic
+CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C,mutagenic
+Clc1cc(Cl)cc(c1)Cl,non-mutagenic
+CCOP(=S)(SCCl)OCC,non-mutagenic
+Oc1cnc2c(c1)cccc2,non-mutagenic
+CCCCCO,non-mutagenic
+OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O,mutagenic
+Oc1ccc2c(c1)cc[nH]2,non-mutagenic
+COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC,non-mutagenic
+CC(=O)NS(=O)(=O)c1ccc(cc1)N,non-mutagenic
+OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O,mutagenic
+O/N=C/C(=O)Nc1ccccc1,non-mutagenic
+CC(C(=O)NCc1ccccc1)Br,mutagenic
+c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2,mutagenic
+Oc1c2ccccc2nc2c1cccc2,non-mutagenic
+CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C,non-mutagenic
+O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C,mutagenic
+Nc1ccc(c(c1)[N+](=O)[O-])O,mutagenic
+CC#N,non-mutagenic
+O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O,mutagenic
+Oc1ccc(c2c1nccc2)S(=O)(=O)O,mutagenic
+CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C,non-mutagenic
+O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl,non-mutagenic
+Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1,non-mutagenic
+Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl,mutagenic
+CC(CCCCCOC(=O)Cc1ccc(cc1Cl)Cl)C,non-mutagenic
+O1CC1Cc1ccccc1,mutagenic
+N[C@H](C(=O)O)CS/C(=C/Cl)/Cl,mutagenic
+C=CCOC(=O)c1ccccc1C(=O)OCC=C,non-mutagenic
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,non-mutagenic
+Cc1cccc2c1c1ccc3c(c1cc2)cccc3,mutagenic
+CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],mutagenic
+NC(=O)Cc1cccc2c1cccc2,mutagenic
+NC(=O)Cc1cccc2c1cccc2,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N,mutagenic
+Cc1cc2n(C)c(nc2c2c1nccn2)N,mutagenic
+O=C(N(C)C)Nc1ccc(c(c1)Cl)C,non-mutagenic
+O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,mutagenic
+ClC[Si](C=C)(C)C,non-mutagenic
+c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2,mutagenic
+ONc1cccc(c1)C,mutagenic
+CCNc1nc(NCC)nc(n1)Cl,non-mutagenic
+C1CC2CCc3c(C42C(C1)O4)cccc3,non-mutagenic
+CNC(=O)Oc1ccccc1,non-mutagenic
+Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,non-mutagenic
+Fc1c(F)c(F)c(c(c1Cl)F)Cl,non-mutagenic
+C=Cc1ccc(cc1)N,mutagenic
+COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC,non-mutagenic
+OC(C(F)(F)F)C(F)(F)F,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],non-mutagenic
+Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C,non-mutagenic
+C/C=C/C1OC(=O)C=CC1O,non-mutagenic
+[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-],mutagenic
+C1CCSCS1,mutagenic
+CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C,non-mutagenic
+Oc1c2ccccc2nc2c1cco2,non-mutagenic
+CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C,mutagenic
+[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,mutagenic
+C(Sc1ccccc1)CSc1ccccc1,non-mutagenic
+Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,non-mutagenic
+Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,mutagenic
+[O-][N+](=O)c1ccc2c(c1)cn[nH]2,mutagenic
+ClC(=O)OCC1c2ccccc2-c2c1cccc2,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2,mutagenic
+O=NN(CCCC(c1cccnc1)O)C,mutagenic
+O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br,non-mutagenic
+OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)O)C(C(C1O)O)O,mutagenic
+O=NN1CCN([C@H](C1)C)N=O,mutagenic
+c1cccnc1,non-mutagenic
+ClCCBr,mutagenic
+c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1,mutagenic
+ClC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+N#CCc1ccccc1[N+](=O)[O-],mutagenic
+NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O,non-mutagenic
+OCCC(CCC=C(C)C)C,non-mutagenic
+OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,mutagenic
+CCOC(=O)C,non-mutagenic
+CC(CN(C(=N)N[N+](=O)[O-])N=O)C,mutagenic
+OC(=O)Cc1c[nH]c2c1cccc2,non-mutagenic
+O=C1C=CC(=O)C(=C1)Cl,non-mutagenic
+ClCc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCC#N,non-mutagenic
+CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C,non-mutagenic
+O1C=CC2C(C=C1)O2,non-mutagenic
+Nc1nc2c(n1C)ccc1c2nccc1,mutagenic
+COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC,non-mutagenic
+CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C,non-mutagenic
+O1OC2c3c(C1c1c2cccc1)cccc3,non-mutagenic
+ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3,mutagenic
+CCC/C=N\O,mutagenic
+COC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)OC)N,mutagenic
+CSC(/C=N\O)(C)C,non-mutagenic
+ClCC(=C)Br,mutagenic
+c1ccc2c(c1)c1cc3C=Cc4c3c(c1cc2)ccc4,mutagenic
+BrC[C@H]([C@@H]1CC[C@H]([C@H](C1)Br)Br)Br,non-mutagenic
+c1ccc2c(c1)scn2,non-mutagenic
+COCCOC(=O)c1ccccc1C(=O)OCCOC,mutagenic
+COC1OC1(C)C,mutagenic
+OCC1OC(O)C(C(C1O)OP1(=NP(=NP(=N1)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)O,non-mutagenic
+CC(=O)NC(C(=O)O)CS/C(=C(/C(F)(F)F)\F)/F,non-mutagenic
+CC(OC1OC(=O)C(=C1Cl)Cl)C,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC,mutagenic
+CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C,non-mutagenic
+[O-][N+](=Nc1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl,non-mutagenic
+O=NN(C[C@]1(O)OC[C@H]([C@H]([C@H]1O)O)O)CC(=O)O,non-mutagenic
+Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C,non-mutagenic
+BrCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+c1ccc2c(c1)cc(cc2)[C@@H]1CO1,mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCCCCCCCCCSCn1cc[n+](c1)C,mutagenic
+[O-][N+](=O)c1cc2c3cc(nc(c3[nH]c2c(c1)[N+](=O)[O-])C)[N+](=O)[O-],mutagenic
+Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)N,mutagenic
+Oc1ccc2c(n1)ccc1c2nc(n1C)N,mutagenic
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,non-mutagenic
+CC(Br)(C)C,mutagenic
+CN(CCNC(=O)c1cccc2c1nc([nH]2)c1ccccc1)C,mutagenic
+CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1,non-mutagenic
+COc1ccc(cc1)/C=C/C(=O)c1ccccc1,non-mutagenic
+OC(=O)CCC(C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)C,non-mutagenic
+NCCCN(C)C,non-mutagenic
+CC(=O)OCc1c2ccccc2c(c2c1cccc2)C,mutagenic
+OC(=O)C1OC(Oc2ccc3c4c2ccc2c4c(cc3)cc3c2cccc3)C(C(C1O)O)O,non-mutagenic
+CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC,non-mutagenic
+COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC,non-mutagenic
+O=C(OC(C)(C)C)OC(=O)OC(C)(C)C,non-mutagenic
+O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
+COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O,non-mutagenic
+CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,non-mutagenic
+CCOC(=O)c1cccc2c1nccc2,non-mutagenic
+CCN(c1ccc(cc1)N=O)CC,mutagenic
+OC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],mutagenic
+[O-][N+](=O)c1ccccc1[N+](=O)[O-],mutagenic
+CCCC[C@H](COC(=O)CCCCC(=O)O)CC,non-mutagenic
+C=CN1CCCC1=O,non-mutagenic
+O=c1ccoc(c1O)C,mutagenic
+Nc1ccc2c(n1)cccc2,mutagenic
+C=CCc1ccc2c(c1)OCO2,non-mutagenic
+O1CCOCC1,non-mutagenic
+Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,mutagenic
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,non-mutagenic
+CC(=O)OCN(N=O)CCCl,mutagenic
+COC(=O)CC1OC(=O)c2c(C1)cc1c(c2O)c(O)c(c(c1)OC)c1c(OC)cc2c(c1O)c(O)c1c(c2)CC(OC1=O)CC(=O)OC,non-mutagenic
+Cc1ccc2c(c1)cc1c(n2)c2ccccc2cc1,mutagenic
+Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,mutagenic
+CCCC1(O)CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2,non-mutagenic
+CCOS(=O)(=O)c1ccc(cc1)C,mutagenic
+CC(=O)OC(=O)C,non-mutagenic
+Oc1ccc2c(c1)c(N)c1c(n2)cccc1,mutagenic
+OCC1OC(CC1O)n1cc(CC)c(=O)[nH]c1=O,non-mutagenic
+O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1,non-mutagenic
+COc1cc2c3CCC(=O)c3cc(c2c2c1cccc2)C,mutagenic
+Oc1ccc2c(c1)OCO2,non-mutagenic
+c1ccc2c(c1)nccc2,mutagenic
+NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+CC(=C)C(=O)OC[C@@H](CBr)Br,mutagenic
+CC/C=C/[C@H](C=O)CC,non-mutagenic
+ClCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,non-mutagenic
+C1CCC(CC1)NC1CCCCC1,non-mutagenic
+CC(=O)Nc1cc(O)c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+NNc1ccc(cc1)C(=O)O,non-mutagenic
+CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC,mutagenic
+CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,non-mutagenic
+N#Cc1cccc(c1)C,non-mutagenic
+CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,non-mutagenic
+COC(=O)CCl,non-mutagenic
+Clc1cccc(c1)C(=O)O,non-mutagenic
+Clc1ccc(cc1)Cl,non-mutagenic
+OCc1cc2c([nH]1)c1ncccc1cc2,non-mutagenic
+CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC,mutagenic
+[O-][N+](=O)c1c(O)ccc2c1[nH]c1c2cccc1,non-mutagenic
+O=Cc1ccc(cc1Cl)Cl,non-mutagenic
+Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,mutagenic
+ClC(=O)c1ccccc1Cl,mutagenic
+ClCCCN(COC(=O)C)N=O,mutagenic
+COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2,mutagenic
+COc1c(OC)ccc2c1cc1N(C)C(=O)C(=O)c3c1c2c1OCOc1c3,mutagenic
+CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C,non-mutagenic
+BrC[C@H](Br)C,mutagenic
+Nc1cc2nc3ccccc3nc2cc1O,mutagenic
+Cc1cccc2c1cc1c(c2)ccc2c1cccc2,mutagenic
+BrCCC(CCBr)(CO)CO,mutagenic
+OC(=O)C(Cl)(Cl)Cl,non-mutagenic
+OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,mutagenic
+O=C(c1ccccc1)/C=C/c1ccccc1[N+](=O)[O-],non-mutagenic
+Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,mutagenic
+CCCCCCCCCC[C@@H]1OC1,non-mutagenic
+ClC1OC1CBr,mutagenic
+Cc1ccc2c(c1C)cccc2,non-mutagenic
+Nc1ccc(cc1C)c1ccc(c(c1)C)N,mutagenic
+CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,mutagenic
+[O-][N+](=O)c1ccc2c(-c3ccccc3C2)c1,mutagenic
+ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O,non-mutagenic
+O=C1CCc2c1ccc1c2ccc2c1cccc2,mutagenic
+c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,mutagenic
+O=Nc1ncn(c1c1ccccc1)C,mutagenic
+OC1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,non-mutagenic
+O=CC1=CCC(CC1)C(=C)C,non-mutagenic
+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,non-mutagenic
+OCCCO/C=C/C=C/C=C/C=C/C=C/CC,mutagenic
+CC(Nc1snc2c1cccc2)C,non-mutagenic
+COc1ccc(cc1)CC1OC1,mutagenic
+NNc1nncc2c1nccc2,mutagenic
+CCN(c1cccc(c1)O)CC,mutagenic
+OCNC(=O)C=C,non-mutagenic
+COc1cc2nc3cc(N)c(cc3nc2cc1N)OC,mutagenic
+[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C,mutagenic
+[O-][N+](=O)c1cccc(c1O)c1ccccc1,non-mutagenic
+OCc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+O=CNc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,mutagenic
+COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1CCCC2,mutagenic
+CCCOC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic
+CCCC(=C)C=O,mutagenic
+CC(N)C,non-mutagenic
+CCCCN([N+](=O)[O-])CCO[N+](=O)[O-],mutagenic
+c1ccc(cc1)c1ccc(cc1)OCC1OC1,mutagenic
+Nc1sc2c(n1)c(C)ccc2,non-mutagenic
+Cc1cccc(c1)c1nc2c(o1)cccc2,non-mutagenic
+CCn1c(N)nc2c1ccc1c2nc(cn1)C,mutagenic
+O=c1n(C[C@@H]2OC2)c(=O)n(c(=O)n1C[C@@H]1OC1)C[C@@H]1OC1,mutagenic
+O=c1c2cc3ccccc3c3c2c2c1cccc2cc3,mutagenic
+COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(C(O5)C)OC)C(C(O4)C)OC(=O)C)c(c(c3c(c2C(=O)C1OC1CC(OC2CC(OC3OC(C)C(C(C3)(C)O)OC(=O)C)C(C(O2)C)O)C(C(O1)C)O)O)O)C)C(=O)C(C(O)C)O,non-mutagenic
+CCn1c(N)nc2c1ccc1c2cccn1,mutagenic
+FC(OC(C(Cl)F)(F)F)F,non-mutagenic
+Cl/C=C(/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)\Cl,non-mutagenic
+COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F,non-mutagenic
+COc1cc(N)cc(c1N)OC,non-mutagenic
+ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl,non-mutagenic
+CC(Cl)(Cl)C,non-mutagenic
+CCOC(=O)[C@@H](C[C@](C(=O)O)(C[C@H](C(=O)OCC)C[C@@](C(=O)O)(CC)C)C)C[C@](C(=O)O)(C[C@@H](C(=O)OCC)C)C,mutagenic
+Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,mutagenic
+O=NOC(C)(C)C,mutagenic
+O=Nc1ccc(cc1)O,mutagenic
+NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1,mutagenic
+C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,mutagenic
+CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C,non-mutagenic
+OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,mutagenic
+Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,mutagenic
+Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C,mutagenic
+CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3,non-mutagenic
+CCNc1cc2oc(=O)cc(c2cc1C)C,non-mutagenic
+O=NN1CSCC1C(=O)O,non-mutagenic
+CN(c1ccncc1)C,non-mutagenic
+Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C,non-mutagenic
+OC(=O)CS,non-mutagenic
+CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,mutagenic
+O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-],mutagenic
+NC(=O)C[C@H]1CO1,mutagenic
+COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,mutagenic
+O[C@@H](c1ccccc1)C#N,non-mutagenic
+CC(=O)Nc1ccc2c(n1)cccc2,non-mutagenic
+OC1=C(C)CCC1=O,non-mutagenic
+CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,non-mutagenic
+Clc1cc(Cl)nc(n1)N,non-mutagenic
+[O-][N+](=O)c1cccc2c1snc2Cl,mutagenic
+CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC,non-mutagenic
+CC(C(=O)NCc1ccccc1)Cl,non-mutagenic
+OCC12SSC3(N(C1=O)C1C(O)C=CC=C1C3)C(=O)N2C,non-mutagenic
+NC1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(cc2)N)C=C1,mutagenic
+OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)O)N,non-mutagenic
+C=C[C@H](c1ccc2c(c1)OCO2)OC(=O)C,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-],mutagenic
+OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,non-mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F,non-mutagenic
+OCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,non-mutagenic
+Clc1ccc(c(c1)O)Cl,non-mutagenic
+[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],mutagenic
+CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H]([C@@H]3[C@@]1(OC(=O)C)C3(C)C)C=C(C[C@@]1([C@H]2C=C(C1=O)C)O)CO,non-mutagenic
+CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCCCC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,non-mutagenic
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic
+C1CC2OC2CCC2C1O2,non-mutagenic
+O=Cc1cccc2c1nccc2,mutagenic
+[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N,mutagenic
+OC1C(O)C(OC1n1ccc(=O)[nH]c1=O)COP(=O)(O)O,non-mutagenic
+Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O,non-mutagenic
+Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O,mutagenic
+Nc1ccc(c(c1)C)C,mutagenic
+O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C,non-mutagenic
+OC(=O)c1cc(O)c2c(n1)cccc2,non-mutagenic
+N#N=NCC(C(C(C(C(=O)O)O)O)O)O,mutagenic
+CCCCN=NC(OO)(C)C,mutagenic
+[O-][n+]1c2ccccc2nc2c1cccc2,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,mutagenic
+CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2,mutagenic
+COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C,mutagenic
+CC([C@](C(=O)O)([C@H](O)C)O)C,non-mutagenic
+OC(=O)C1=NN(C(=O)[C@H]1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O,non-mutagenic
+NC(=O)C12OC2C(NC1=O)(O)c1ccccc1,non-mutagenic
+Clc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],mutagenic
+CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O,mutagenic
+c1ccc(cc1)c1ccc(cc1)c1ccccc1,non-mutagenic
+CCCC[C@H](COS(=O)(=O)O)CC,non-mutagenic
+c1ccco1,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3,mutagenic
+OCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,non-mutagenic
+CCOC(=O)N(CCCC(=O)c1cccnc1)N=O,mutagenic
+CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)C)cccc3,non-mutagenic
+CCCn1cc2c3c1cccc3C1C(C2)N(C)CC(=C1)C,mutagenic
+Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,mutagenic
+BrC(C(=O)O)Br,mutagenic
+OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C,non-mutagenic
+NCCN(c1c2ccccc2nc2c1ccc1c2cccc1)CCCl,mutagenic
+C1CCNC(=O)N1N=O,mutagenic
+S=C(Nc1ccccc1)Nc1ccccc1,non-mutagenic
+CCCC(=O)c1cc(O)c(cc1O)O,mutagenic
+CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C,mutagenic
+CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C,non-mutagenic
+CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,non-mutagenic
+O=C1C=Cc2c(C1=O)ccc1c2c(C)c2c(c1)cccc2,mutagenic
+COc1ccc(cc1OC)c1[nH]c(c(n1)c1ccc(cc1)C)c1ccc(cc1)C,mutagenic
+O(Cc1cccc2c1cccc2)CC1CO1,mutagenic
+[O-][N+](=O)CCC(=O)O,mutagenic
+[O-][N+](=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,mutagenic
+O=c1n(CC2CO2)sc2c1cccc2,non-mutagenic
+O=CNc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+CN(c1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(cc1)N(C)C)C,non-mutagenic
+Nc1cc([N+](=O)[O-])c(cc1C)N,mutagenic
+Oc1ccc2c(c1N)cccc2,non-mutagenic
+COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O,mutagenic
+OCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C,non-mutagenic
+CCn1c(N)nc2c1c(C)cc1c2cccn1,mutagenic
+C[n+]1c2ccccc2cc2c1cccc2N,mutagenic
+ClCCN(c1cccc(c1)/C=C/C(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC(=O)N2)C)C1)C)CCCl,mutagenic
+CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C,mutagenic
+OS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1,mutagenic
+NCCCCC(C(=O)O)N,mutagenic
+[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4ccc3,mutagenic
+COc1ccc(cc1)C(=O)C1OC1c1ccccc1,non-mutagenic
+FC(C(C(Cl)(F)F)(F)F)Cl,non-mutagenic
+COc1cc2OC3C(c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3,mutagenic
+O=CC1(C)OC21CC1(C)C(C)C(OC(=O)C)C3C(C1=CC2=O)O3,mutagenic
+Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C,mutagenic
+Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,mutagenic
+CN(N=O)CCCC,mutagenic
+COc1cc(C)cc2c1C(=O)C=C(C2=O)c1c(C)cc2c(c1OC)C(=O)C=CC2=O,non-mutagenic
+O=Cc1ccco1,mutagenic
+CCN(C(=N)N[N+](=O)[O-])N=O,mutagenic
+Cl/C=C/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,non-mutagenic
+Oc1cc(Cl)c(c(c1)Cl)Cl,non-mutagenic
+CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl,mutagenic
+ON1CN(Cl)CN(C1)Cl,non-mutagenic
+CCCC[C@H](C=O)CC,non-mutagenic
+COC(=O)C1=CCCN(C1)N=O,mutagenic
+OCCN(C(=O)Nc1ccccc1)C,non-mutagenic
+CCSCCSP(=S)(OC)OC,non-mutagenic
+O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C,mutagenic
+OC(COc1cccc2c1cc[nH]2)CNC(C)C,non-mutagenic
+OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1,non-mutagenic
+O=C1C=Cc2c3c1cccc3ccc2,mutagenic
+CCCCCCN(C(=O)N)N=O,mutagenic
+CCOC(=O)C(=C)C,non-mutagenic
+CC1C(C)(C)Nc2c(C1(C)C1C(C)(C)Nc3c(C1(C)C)cccc3)cccc2,non-mutagenic
+CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],mutagenic
+CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C,non-mutagenic
+N#Cc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+CC(Nc1ccccc1)C,non-mutagenic
+O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1,mutagenic
+CC(=O)n1cncc1,non-mutagenic
+O=C=NC[C@@]1(C)C[C@H](N=C=O)CC(C1)(C)C,non-mutagenic
+Nc1nc2c(n1C)ccc1c2ccnc1,mutagenic
+O=C/C=C(\CCC=C(C)C)/C,non-mutagenic
+COc1cc2c(cc1O)CCN[C@@]12CSC2c3c(OC(=O)C)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N([C@H]([C@@H]1O)Cc1c2c(O)c(c(c1)C)OC)C)OCO4,mutagenic
+c1ccc2-c3cc4ccccc4cc3C3C(c2c1)O3,mutagenic
+BrC(C1=C(Br)C(=O)OC1)Br,mutagenic
+CC1(CO1)C(=O)N,mutagenic
+c1ccc(cc1)Nc1ccccc1,non-mutagenic
+OCc1c2ccc3c(c2cc2c1cccc2)cccc3,mutagenic
+Cc1ccc(cc1N=[N+](c1cc(ccc1C)[N+](=O)[O-])[O-])[N+](=O)[O-],non-mutagenic
+C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-],mutagenic
+CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,non-mutagenic
+ONc1ccc(cc1)N=O,mutagenic
+O=CNc1ccc(cc1)Oc1ccc(cc1)Cl,mutagenic
+ClCC1=C(Cl)C(=O)OC1O,mutagenic
+[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl,non-mutagenic
+[O-][N+](=O)c1c(O)ccc2c1cccc2,mutagenic
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,non-mutagenic
+Nc1[nH]ccc2-c1c1ccccc1n2,mutagenic
+O=NN(CCCC(=O)c1cccnc1)C,mutagenic
+CCOC(=O)C(C(=O)C)Cl,non-mutagenic
+O=c1cc(C)c2c(o1)ccc1c2C2(C)OOC2(O1)C,mutagenic
+C1CCC(CC1)N=C=NC1CCCCC1,non-mutagenic
+CC1CCC2CC1C2(C)C,non-mutagenic
+[O-][N+](=O)c1cccc2c1ncc1c2c2ccccc2nc1,mutagenic
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,non-mutagenic
+C[n+]1ccsc1N=Nc1c(c2ccccc2)n(c2c1cccc2)C,mutagenic
+CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,non-mutagenic
+Nc1ccc(cc1Br)c1ccc(c(c1)Br)N,mutagenic
+CC(Cc1ccc(cc1)C(C(=O)O)C)C,non-mutagenic
+CCc1c2ccccc2c(c2c1c1ccccc1cc2)C,non-mutagenic
+Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-],mutagenic
+CNCC(c1ccc(c(c1)O)O)O,non-mutagenic
+Cc1cnccn1,non-mutagenic
+c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1,mutagenic
+c1ccc2c(c1)ccc1c2nccc1,mutagenic
+c1ccc(cc1)Nc1ccc2c(c1)cccc2,non-mutagenic
+OCCN(c1ccc(cc1)N=Nc1ccc(cc1)C)CCO,non-mutagenic
+CNC(=O)N(C(=O)C)O,mutagenic
+Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C,non-mutagenic
+CCC(OC)(C)C,non-mutagenic
+CC/C=C/C=O,mutagenic
+OCc1ccc(cc1)C,non-mutagenic
+CCCCON(C(=O)c1ccc(cc1)Cl)OC(=O)C,mutagenic
+CCCCC(COC(=O)c1ccc(cc1)C(=O)O)CC,non-mutagenic
+CO[C@@H]1C[C@](C)(O)Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc1c2O[C@@H]2O[C@@]1(C)[C@@H]([C@H]([C@H]2O)N(C)C)O,mutagenic
+CCOc1cc(C=O)ccc1O,non-mutagenic
+CNc1ccc(cc1)C(=C1C=CC(=NC)C=C1)c1ccc(cc1)N(C)C,non-mutagenic
+CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C,mutagenic
+O=NN1CC(=O)NC1=O,mutagenic
+Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],mutagenic
+OC(=O)CCCCC(=O)O,non-mutagenic
+C=CCN=C=S,mutagenic
+COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O,non-mutagenic
+COC(=O)CCC(=O)OC,non-mutagenic
+COc1ccc(cc1)C(=O)/C=C/c1ccccc1,non-mutagenic
+Clc1ccc2-n3c(CN=C(c2c1)c1ccccc1Cl)nnc3C,non-mutagenic
+OOC(N=NC)(C)C,mutagenic
+O=C(Nc1ccccc1C)CC(=O)C,non-mutagenic
+CCOC(=O)C1=C(C)N=C(C(=C(OCC2COC3(O2)CCCC3)O)C1c1cccc(c1)Cl)C,non-mutagenic
+Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C,mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/OCC(c1ccccc1)O,mutagenic
+CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC,non-mutagenic
+CC(c1cc(cc(c1N)C(C)C)c1ccccc1)C,non-mutagenic
+O=S1(=O)c2cc3ccccc3c3c2c2c1cccc2cc3,mutagenic
+O=Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic
+O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C,mutagenic
+Brc1cccc(c1)[N+](=O)[O-],mutagenic
+Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,mutagenic
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,non-mutagenic
+Cn1c(N)nc2c1cc1ncccc1n2,non-mutagenic
+COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2C3[C@]1(C)C(=O)C=C[C@@]3(C)C(=O)O2,non-mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,non-mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,mutagenic
+OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,mutagenic
+COc1ccc(cc1)C(C=C)O,non-mutagenic
+BrCC(=O)N(Cc1ccccc1)C,non-mutagenic
+Oc1ccc2c(c1)cccn2,non-mutagenic
+S=C=S,non-mutagenic
+CCO[Si](OCC)(OCC)C,non-mutagenic
+O=CN(c1ccc(cc1)c1ccccc1)O,mutagenic
+OCC1=CCN2[C@H]1[C@H](O)CC2,non-mutagenic
+CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)[N+](=O)[O-])cccc2,mutagenic
+CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O,non-mutagenic
+CCN(C(=O)N)N=O,mutagenic
+[O-][N+](=O)c1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)[N+](=O)[O-],mutagenic
+Cc1cccc2c1cc1ccc3c(c1n2)cccc3,mutagenic
+c1ccc2c(-c3cc4C5OC5c5c(-c4cc3C3C2O3)cccc5)c1,mutagenic
+BrC([N+](=O)[O-])(Br)Br,mutagenic
+OCC1OC(CC1O)n1cnc2c1ncn1c2ncc1,non-mutagenic
+O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C,non-mutagenic
+NC(=O)OC1CO1,mutagenic
+Clc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+[O-][N+](=O)c1cnc(n1C)C,mutagenic
+CCOc1ccc(cc1N)NC(=O)C,mutagenic
+CN(Cc1ccccc1)C,non-mutagenic
+C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C,non-mutagenic
+CCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O,non-mutagenic
+O=C1NCNC(=O)N1,mutagenic
+ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl,non-mutagenic
+CNc1ccc2c(c1C)nc(c(n2)C)C,mutagenic
+ONc1oc(c(c1c1ccccc1)c1ccccc1)C(=O)OC,non-mutagenic
+OC1c2cc3ccccc3c3c2c2c1cccc2cc3,mutagenic
+COC(=O)c1oc(c(c1Cl)Cl)N,non-mutagenic
+C1CC2=CC3C(C=C(C1)O2)O3,non-mutagenic
+CC[N+](=NC)[O-],non-mutagenic
+O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1,non-mutagenic
+CCCNc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-],non-mutagenic
+c1ccc2c(c1)c1ccccc1c1c2cccc1,mutagenic
+O=CCC1CC(C)C(O)/C=C\C=C/CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,non-mutagenic
+OCc1c(N)cccc1[N+](=O)[O-],non-mutagenic
+[O-][N+](=O)c1c(O)cccc1[N+](=O)[O-],mutagenic
+ClCCOCCCl,mutagenic
+O=CNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],mutagenic
+Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,mutagenic
+[O-][N+](=O)c1cccc2c1nsc2,mutagenic
+[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C,non-mutagenic
+CC(CO)Cl,mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/OC,mutagenic
+CCCCCN1C2C1c1ccccc1-c1c2cccc1,mutagenic
+CCCCN(CCC(=O)C)N=O,mutagenic
+Cc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,mutagenic
+COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,mutagenic
+[O-][N+](=O)C1=Cc2c3c1cc1cccc4c1c3c(cc2)cc4,mutagenic
+ONS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O,mutagenic
+O=C1c2ccccc2C(=O)c2c1ccc(c2N)N,mutagenic
+O=NN1CCCC[C@H]1C,mutagenic
+Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O,mutagenic
+OCC1OC(C(C1O)O)n1cnc2c1ncn1c2ncc1,non-mutagenic
+ONc1cc(ccc1C)[N+](=O)[O-],non-mutagenic
+Cc1cccc2c1nn[nH]2,non-mutagenic
+[O-][N+](=O)C(C(O)C)C,non-mutagenic
+CC(=C)OC(=O)C,non-mutagenic
+NCCNC(=O)c1ccc(cn1)Cl,non-mutagenic
+CN([C@@H]1C(=O)C(=C([C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C(=O)N)C,non-mutagenic
+c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1,mutagenic
+CC(=O)Nc1cccc2c1-c1ccccc1C2,mutagenic
+Cc1c(C)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+ClCCN(c1ccc(c2c1oc(c2)[N+](=O)[O-])OC)CCCl,mutagenic
+ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,mutagenic
+OCC1OC(SC(=S)N(CC)CC)C(C(C1O)O)O,non-mutagenic
+O=CN(c1ccccc1)O,non-mutagenic
+CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC,mutagenic
+Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1,non-mutagenic
+CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@H](C2=CC(=O)C(=C[C@]12C)Br)F)F)C(=O)COC(=O)C,non-mutagenic
+CC(=C)C(=O)OCCO,non-mutagenic
+OC(COc1cccc2c1OCC(C2)O)CNC(C)C,non-mutagenic
+Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO,mutagenic
+Clc1cccc(c1)c1nc2c(o1)cccc2,non-mutagenic
+Nc1cccc(c1)O,mutagenic
+CCOS(=O)(=O)c1ccccc1,mutagenic
+COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Fc1cc2cccnc2c2c1cccc2,mutagenic
+N/N=C/1\N=NC=C2[C@@H]1C=CC=C2,mutagenic
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl,mutagenic
+CCC(C)C,non-mutagenic
+[N-]=[N+]=NCCC(C(=O)O)N,mutagenic
+OC1C(OC2OC(C(=O)O)C(C(C2O)O)O)C(OC(C1O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C,non-mutagenic
+NNc1nncc2c1ccnc2,mutagenic
+[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+Nc1cccc2c1C(=O)c1ccccc1C2=O,mutagenic
+[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-],mutagenic
+Brc1cc(Br)c(c(c1)c1cc(Br)cc(c1O)Br)OP(=O)(O)O,non-mutagenic
+Cc1cc(C)c2c(c1)c(C)c1c(n2)c2ccccc2cc1,mutagenic
+CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC,non-mutagenic
+COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C,mutagenic
+O=c1oc2cccc3c2c2c1cccc2cc3,non-mutagenic
+NC1=N[C@@H](CS1)C(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])I,mutagenic
+Nc1nc2-c3cccnc3CCc2s1,mutagenic
+Nc1c(C)cccc1O,non-mutagenic
+Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,mutagenic
+[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+OCCOCCOCCO,mutagenic
+CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC,non-mutagenic
+CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,non-mutagenic
+CCCCCCCCCCCC(=O)NCCO,non-mutagenic
+CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C,non-mutagenic
+Cc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,mutagenic
+CNc1ccc(cc1)N=Nc1ccccc1,mutagenic
+Nc1cc(C)c(c(c1C)[N+](=O)[O-])N,mutagenic
+CN(C(=O)Nc1ccc(cc1)Cl)C,non-mutagenic
+[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-],non-mutagenic
+CCOC(=O)C(NC(C(=O)N1C2CCCCC2CC1C(=O)O)C)CCc1ccccc1,non-mutagenic
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,non-mutagenic
+C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1,non-mutagenic
+ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl,non-mutagenic
+CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,non-mutagenic
+CN(c1ccc(cc1)/C=C/c1ccccc1)C,mutagenic
+Nc1cc(nn1C)C1CC1,mutagenic
+OC(=O)[C@H](Oc1ccc(cc1C)Cl)C,non-mutagenic
+OCCCCN(N=O)CC,mutagenic
+O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1,non-mutagenic
+[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1,mutagenic
+CCOC(=O)C(=C)C#N,non-mutagenic
+OCCNc1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],mutagenic
+Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-],mutagenic
+CC(N=C=NC(C)C)C,non-mutagenic
+Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl,mutagenic
+c1ccc(cc1)Nc1cccc2c1cccc2,non-mutagenic
+N#[N+]c1nc[nH]c1C(=O)N,mutagenic
+c1ccc2c(c1)c(OCC1CO1)ccc2,mutagenic
+Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2,non-mutagenic
+O=C1NC2(C(=O)N1CCN1CC1)CCCCC2,mutagenic
+OC1C2OC2c2c(C1O)ccc1c2cccn1,non-mutagenic
+OC[C@@H](CCl)O,mutagenic
+CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C,mutagenic
+CC(=O)c1ccc(c(c1Cl)Cl)Cl,mutagenic
+Cn1c(N)nc2c1cccc2,mutagenic
+OC1COC2(C1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O,non-mutagenic
+c1ccc2c(c1)cc1c3c2cccc3C=C1,mutagenic
+O=Cc1ccc2c(c1)OCO2,non-mutagenic
+COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4,mutagenic
+CC(=O)Nc1cc(ccc1N=Nc1cccnc1)N(C)C,non-mutagenic
+CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC,non-mutagenic
+BrCCCCCCCC(=O)O,mutagenic
+Nc1ccc(cc1F)c1ccc(c(c1)F)N,mutagenic
+O=C(c1ccccc1N)OCCc1ccccc1,non-mutagenic
+Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O,mutagenic
+Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2,mutagenic
+OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,mutagenic
+OC1C=Cc2c(C1O)cc1c(c2)c2ccccc2cc1C,mutagenic
+Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N,mutagenic
+Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl,non-mutagenic
+Nc1cccc2c1snc2Cl,mutagenic
+c1ccc2c(c1)cc(cc2)OCC1CO1,mutagenic
+O=NN(CCN(C)C)C,mutagenic
+Cc1ccc2-c3c(Cc2c1)cc(cc3)C,non-mutagenic
+COC(=O)c1ccccc1,non-mutagenic
+O=NN(Cc1cccc(c1)C(F)(F)F)C,mutagenic
+O=Cc1cccc(c1Cl)Cl,non-mutagenic
+CCOc1ccc(cc1)NC(=O)N,non-mutagenic
+OCc1ccc(cc1[N+](=O)[O-])N,mutagenic
+O=CN(c1ccc(c(c1)Cl)Cl)O,non-mutagenic
+Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,mutagenic
+Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],mutagenic
+O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C,non-mutagenic
+N#N=NCC(Cn1cnc2c1ncnc2Cl)O,mutagenic
+O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2,non-mutagenic
+OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,mutagenic
+COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
+CCC1OC1c1ccccc1,non-mutagenic
+CC(Oc1ccc(cc1)Nc1ccccc1)C,non-mutagenic
+[O-][N+](=O)c1ccc(o1)/C=N/n1cccn1,mutagenic
+O=C1CC[C@@H]2c3c1c(O)ccc3-c1c3[C@@]2(O)[C@H](O)CC(=O)c3c(cc1)O,mutagenic
+[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2,mutagenic
+OC(=O)Cc1ccc(c(c1)O)O,mutagenic
+ONC(=O)CNC(=O)c1ccccc1,mutagenic
+FC(=C(F)F)Cl,non-mutagenic
+CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N,non-mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2,mutagenic
+O1CCN(CC1)SSN1CCOCC1,non-mutagenic
+CC(C(=O)N(c1ccc(cc1)Cl)O)C,mutagenic
+OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO,non-mutagenic
+OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2,non-mutagenic
+CCOC(=O)CNC(=O)C=[N+]=[N-],mutagenic
+Nc1ccc2c(c1)ccc1c2cccc1,mutagenic
+C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2,non-mutagenic
+Nc1ccc(cc1)Oc1ccccc1,mutagenic
+NCCCN1CCN(CC1)CCCN,non-mutagenic
+CCOC(=O)N(C)C,mutagenic
+Cc1cccs1,non-mutagenic
+Cl[Si](Cl)(Cl)Cl,non-mutagenic
+CO,non-mutagenic
+Nc1ccc(c(c1)C(F)(F)F)Cl,non-mutagenic
+CC=C,mutagenic
+BrCC(=O)Nc1ccc(cc1)C,non-mutagenic
+CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C,mutagenic
+COc1cc(CNC(=O)C(Br)C)ccc1OC,mutagenic
+Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2,mutagenic
+[N-]=[N+]=NC[C@H](C(=O)O)N,mutagenic
+CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C,mutagenic
+CC(=O)NC(C(=O)O)CSCCCl,mutagenic
+[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],mutagenic
+CCCCCCCCCCCCCCCCCC(=O)O,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-],mutagenic
+CCc1ccco1,non-mutagenic
+Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SCc1ccccc1,mutagenic
+OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,non-mutagenic
+c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2,mutagenic
+N#CC(=Cc1ccccc1Cl)C#N,mutagenic
+Brc1ccc(cc1)C1OC1C(=O)c1ccccc1,non-mutagenic
+ClCCN(P1(=O)OCCC(=O)N1)CCCl,mutagenic
+BrCC(c1ccccc1)Br,mutagenic
+O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,non-mutagenic
+[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,non-mutagenic
+Cc1c(N)c(C)c(c(c1C)N)C,non-mutagenic
+c1ncc[nH]1,non-mutagenic
+Cc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic
+OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,mutagenic
+BrCC(=O)c1cccc(c1)OC,non-mutagenic
+O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C,mutagenic
+CC(=O)Nc1cccc2c1ncc(c2)F,mutagenic
+Nc1ccc(cc1)/C=C/c1cccc(c1)N,mutagenic
+CC(OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+O=C1C=C(O)c2c(C1=O)cccc2,mutagenic
+O=C1C=C(O)c2c(C1=O)cccc2,non-mutagenic
+Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3,mutagenic
+[O-][N+](=O)c1cc(ccc1C)C(=O)O,mutagenic
+ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,mutagenic
+On1nnc2c1cccc2,non-mutagenic
+CCc1c(Br)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+O=C1C=CC(=O)C=C1,non-mutagenic
+ClCl,non-mutagenic
+Oc1cccc2c1cccc2,non-mutagenic
+Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O,mutagenic
+O=Cc1ccc2-c1cocc2COC(=O)CC(C)C,mutagenic
+O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2,mutagenic
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,non-mutagenic
+Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,non-mutagenic
+ClCC(CCl)(CCl)CCl,non-mutagenic
+OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3,non-mutagenic
+C=Cc1ccncc1,non-mutagenic
+CCCCCCCCC(CCC(CC(C(C(CC(=O)OC)Cl)Cl)Cl)Cl)Cl,non-mutagenic
+COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,mutagenic
+CC(NCC(c1ccc2c(c1)cccc2)O)C,non-mutagenic
+N[C@@H]1CC[C@H](CC1)N,non-mutagenic
+ONc1nc(N)nc2c1[nH]cn2,mutagenic
+[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1,mutagenic
+Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@@]2(Cl)[C@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,non-mutagenic
+NC(C(=O)NCC(=O)O)CS,mutagenic
+CNC(=O)ONC(=O)C,mutagenic
+Cc1ccc(c(c1)N)[N+](=O)[O-],non-mutagenic
+Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2,mutagenic
+Fc1ccnc2c1cccc2,mutagenic
+CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC,mutagenic
+Cc1cccc(c1O)C,non-mutagenic
+COCOC,non-mutagenic
+NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N,mutagenic
+CCOC(=O)CNC(=O)C(Br)(C)C,non-mutagenic
+Oc1ccc(nn1)O,non-mutagenic
+Cc1c(C)cccc1N,mutagenic
+Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+N#Cc1ccccc1C,non-mutagenic
+COc1ccc(cc1)CC=C,non-mutagenic
+COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@H]4C[C@H](N)[C@@H]([C@@H](O4)C)O)C[C@](Cc3c(c1C2=O)O)(O)/C(=N/NC(=O)c1ccccc1)/C,mutagenic
+CCOC(=O)NNc1nncc2c1cccc2,mutagenic
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCC,mutagenic
+CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,non-mutagenic
+OCC(CO)O,non-mutagenic
+O=Nc1ccc(cc1C)OP(=S)(OC)OC,mutagenic
+O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C,non-mutagenic
+O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1,non-mutagenic
+CN(N=Nc1ccc(cc1)Cl)C,mutagenic
+CCCCCCCCCCCCCCCCCCCC,non-mutagenic
+OC(=O)c1ccccc1Cl,non-mutagenic
+NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C,non-mutagenic
+CCCC/C=C/C=C/C=C/C=C/C=C/OC,mutagenic
+CCCCOS(=O)(=O)C,mutagenic
+[O-][N+](=O)c1ccc2c3c1CCc3ccc2,mutagenic
+Nc1ccccc1,non-mutagenic
+Oc1ccc2c(-c3ccc(c4c3c(C2=O)ccc4)O)c1,mutagenic
+N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl,non-mutagenic
+CCOC(=O)N,mutagenic
+c1ccc(cc1)CN1CCN=N1,mutagenic
+O/N=C/C1N(CCS(=O)(=O)C)C=CN1C,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N,mutagenic
+BrC(C#N)Br,mutagenic
+Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])ccs2,mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1,mutagenic
+O=NN1CCCCCC1,mutagenic
+Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],mutagenic
+FC(c1ccc(cc1)Cl)(F)F,non-mutagenic
+O=CC(=O)C,mutagenic
+Clc1ccc(c(c1)Cl)[N+](=O)[O-],mutagenic
+CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,non-mutagenic
+CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],mutagenic
+CCCCCCCCCCCCc1ccccc1,non-mutagenic
+COCN(c1c(CC)cccc1CC)C(=O)CO,non-mutagenic
+CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C,non-mutagenic
+Clc1cccc(c1)[N+](=O)[O-],non-mutagenic
+OCc1occ(c(=O)c1)O,mutagenic
+Oc1ccc(cc1)Cl,non-mutagenic
+O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1,mutagenic
+ONc1ccc(cc1)Cl,non-mutagenic
+O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C,non-mutagenic
+Clc1cccc2c1oc1c2cccc1,non-mutagenic
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl,mutagenic
+CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O,mutagenic
+COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC,non-mutagenic
+O=Nn1cc(c2c1cccc2)CC(C(=O)O)O,mutagenic
+COC(=O)Nc1nc2c([nH]1)cccc2,mutagenic
+ClCc1cccc2-c3c4c(-c12)cccc4ccc3,mutagenic
+CCCN(N=O)CCC,mutagenic
+c1ccc(cc1)CNc1ncnc2c1[nH]cn2,non-mutagenic
+OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,mutagenic
+CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,non-mutagenic
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,non-mutagenic
+Clc1cc(N)c(c(n1)C(=O)O)Cl,non-mutagenic
+COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,non-mutagenic
+COc1cc(OC)nc(n1)N,non-mutagenic
+Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,non-mutagenic
+O=C1NS(=O)(=O)Cc2c1cccc2,non-mutagenic
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,non-mutagenic
+COC(=O)c1ccccc1CS(=O)(=O)N,non-mutagenic
+CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C,mutagenic
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,non-mutagenic
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,non-mutagenic
+Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O,non-mutagenic
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,non-mutagenic
+CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,non-mutagenic
+CCCCc1c(=O)nc([nH]c1C)NCC,non-mutagenic
+CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,non-mutagenic
+CCOP(=O)(SC(CC)C)SC(CC)C,non-mutagenic
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,mutagenic
+Cc1ccc(c2c1cccc2)C,non-mutagenic
+CC1=CC1,non-mutagenic
+[O-]C(=O)Cc1cccc2c1cccc2.[Na+],non-mutagenic
+COC1CC(OC2C(C)C=CC=C3COCC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C,non-mutagenic
+CO[C@H]1C[C@H](OC[C@]2(C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,non-mutagenic
+CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,non-mutagenic
+CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O,non-mutagenic
+CSC(=O)c1cccc2c1snn2,non-mutagenic
+OC(=O)c1cccc2c1snn2,mutagenic
+OC(=O)c1ccc(c2c1snn2)O,non-mutagenic
+Oc1cc2nnsc2c(c1)C(=O)O,non-mutagenic
+Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,non-mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O,non-mutagenic
+OC(=O)/C=C\C1C(C1(C)C)C(=O)O,non-mutagenic
+[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].O.O.O.O.O.O.O.O.O.O.O.O.[NH4+],non-mutagenic
+[Mg+2].[Mg+2].[Mg+2].[P-3].[P-3],non-mutagenic
+P,non-mutagenic
+[Al]#P,non-mutagenic
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,non-mutagenic
+COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,non-mutagenic
+Oc1cc(=O)[nH]c(n1)N,non-mutagenic
+CCNC(=O)C(OC(=O)Nc1ccccc1)C,non-mutagenic
+Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,non-mutagenic
+Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F,non-mutagenic
+CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,non-mutagenic
+N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O,non-mutagenic
+OCC(C1OC(=O)C(=C1O)O)O,non-mutagenic
+C/C=C(/C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)OC(=O)C)\C,non-mutagenic
+CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,non-mutagenic
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,non-mutagenic
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,non-mutagenic
+COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,non-mutagenic
+CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],non-mutagenic
+CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C,non-mutagenic
+COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,non-mutagenic
+COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C,non-mutagenic
+CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O,non-mutagenic
+Fc1ccc2c(c1)sc(n2)O,non-mutagenic
+Fc1ccc2c(c1)sc(n2)C(O)C,non-mutagenic
+Fc1ccc2c(c1)sc(n2)C(=O)C,mutagenic
+CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C,non-mutagenic
+C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,non-mutagenic
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,non-mutagenic
+O=C1NOCC1(C)C,non-mutagenic
+COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,non-mutagenic
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,non-mutagenic
+Clc1ccccc1S(=O)(=O)N,non-mutagenic
+O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N,non-mutagenic
+Clc1ccc(c(n1)C(=O)O)Cl,non-mutagenic
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,non-mutagenic
+CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,non-mutagenic
+O=S1CCOC(=C1C(=O)N)C,non-mutagenic
+OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C,non-mutagenic
+Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,non-mutagenic
+OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,non-mutagenic
+Nc1nc(NC2CC2)nc(n1)N,non-mutagenic
+CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],non-mutagenic
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,non-mutagenic
+CCNC(=O)NC(=O)/C(=N/OC)/C#N,non-mutagenic
+O=C1NCC[n+]2c1cccc2,non-mutagenic
+CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,non-mutagenic
+CC(=O)O.CCCCCCCCCCCCNC(=N)N,non-mutagenic
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,non-mutagenic
+COc1c(Cl)cc(c(c1C(=O)O)Cl)O,non-mutagenic
+N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1,non-mutagenic
+NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,non-mutagenic
+CCOc1snc(n1)C(Cl)(Cl)Cl,non-mutagenic
+CCOc1nc(ns1)C(=O)O,non-mutagenic
+O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1,non-mutagenic
+N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F,non-mutagenic
+NC(=N)c1c(F)c(F)ccc1C(F)(F)F,non-mutagenic
+NC(=O)c1c(F)c(F)ccc1C(F)(F)F,non-mutagenic
+O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O,non-mutagenic
+O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,non-mutagenic
+OC(=O)C1CC1,non-mutagenic
+OCC1CC1,non-mutagenic
+CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,non-mutagenic
+OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C,non-mutagenic
+OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O,non-mutagenic
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,non-mutagenic
+Cc1cc(nc(n1)N)C1CC1,non-mutagenic
+Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,non-mutagenic
+OCc1nc(N)nc(c1)C1CC1,non-mutagenic
+Cc1cc(nc(n1)O)C1CC1,non-mutagenic
+OCc1nc(Nc2ccccc2)nc(c1)C1CC1,non-mutagenic
+COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,non-mutagenic
+COCCN(c1c(C)cccc1C)C(=O)CCl,non-mutagenic
+COCCN(c1c(C)cccc1C)C(=O)C(=O)O,non-mutagenic
+COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],non-mutagenic
+[Na]OS(=O)(=O)CC(=O)Nc1c(C)cccc1C,non-mutagenic
+COC(=O)CN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],non-mutagenic
+OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O,non-mutagenic
+COCCN(c1c(C)cccc1C(=O)O)C(=O)CO,non-mutagenic
+CCOc1cc(ccc1OCC)NC(=O)OC(C)C,non-mutagenic
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,non-mutagenic
+CCOc1ccc(cc1)C(COC(=O)c1cccc(c1)Oc1ccccc1)(C)C,non-mutagenic
+CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC,non-mutagenic
+CO/N=C(\c1ccccc1CO)/C(=O)NC,non-mutagenic
+[O-]P(=O)=O.[Na+].[Na+],non-mutagenic
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1,non-mutagenic
+Oc1cccc2c1OC(C2)(C)C,non-mutagenic
+CNC(=O)Oc1cccc2c1OC(C2O)(C)C,non-mutagenic
+COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],non-mutagenic
+COc1cc(OC)[nH]c(=O)n1,non-mutagenic
+COc1cc(=O)[nH]c(=O)[nH]1,non-mutagenic
+COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,non-mutagenic
+COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],non-mutagenic
+COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,non-mutagenic
+COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+],non-mutagenic
+Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F,mutagenic
+Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,mutagenic
+CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C,non-mutagenic
+Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC,non-mutagenic
+Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC,mutagenic
+CCc1oc2c(n1)C(=O)CC(C2)CC(S(=O)(=O)CC)C,non-mutagenic
+CCOc1nc(NC(=O)N)nc(n1)NC,non-mutagenic
+CCOc1nc(NC)nc(n1)N,non-mutagenic
+CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,non-mutagenic
+CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,non-mutagenic
+COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O,non-mutagenic
+CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,non-mutagenic
+OC(=O)c1ccccc1S(=O)(=O)N,non-mutagenic
+CCOc1nc(N)nc(n1)N,non-mutagenic
+CCCSP(=O)(SCCC)OCC,non-mutagenic
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,non-mutagenic
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,non-mutagenic
+OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,non-mutagenic
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,non-mutagenic
+COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,non-mutagenic
+N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,non-mutagenic
+CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,non-mutagenic
+Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl,non-mutagenic
+CNC(=O)C1=NN=C([CH]1)Br,non-mutagenic
+N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,non-mutagenic
+OCC=C(CCC=C(C)C)C,non-mutagenic
+CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C,non-mutagenic
+Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,non-mutagenic
+Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C,non-mutagenic
+Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,non-mutagenic
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,non-mutagenic
+Nc1cn[nH]c(=O)c1Cl,non-mutagenic
+Cn1ncc(c(c1=O)Cl)N,non-mutagenic
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,non-mutagenic
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,non-mutagenic
+O=C1CCc2c(O1)ccc(c2C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
+Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,non-mutagenic
+ClCC[N+](C)(C)C.[Cl-],non-mutagenic
+COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N,non-mutagenic
+OC(=O)c1ccccc1C(F)(F)F,non-mutagenic
+NC(=O)c1ccccc1C(F)(F)F,mutagenic
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,non-mutagenic
+OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,non-mutagenic
+Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O,non-mutagenic
+OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
+OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
+OC(=O)C(Cc1cc(c(cc1Cl)F)n1ncn(c1=O)C(F)F)Cl,non-mutagenic
+OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
+FC(n1c(C)n[nH]c1=O)F,non-mutagenic
+OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl,non-mutagenic
+COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
+OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O,non-mutagenic
+Clc1cccc(c1)NC(=O)N(C)C,non-mutagenic
+CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C,non-mutagenic
+CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC,non-mutagenic
+CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,non-mutagenic
+CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC,non-mutagenic
+OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O,non-mutagenic
+OC(=O)CC(C1CCCS(=O)C1)CC(=O)O,non-mutagenic
+CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,non-mutagenic
+OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C,non-mutagenic
+Clc1[nH]c(=O)c(cc1Cl)Cl,non-mutagenic
+COC(=O)Nc1nc2c([nH]1)cc(cc2)O,non-mutagenic
+CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,non-mutagenic
+CC(c1ccc(cc1)C(C)(C)C)O,non-mutagenic
+O=c1nc[nH]c2c1cccc2,non-mutagenic
+Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,non-mutagenic
+CN=C=S,non-mutagenic
+CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,non-mutagenic
+O=c1ccc(c[nH]1)C(F)(F)F,mutagenic
+Nc1ncn[nH]1,mutagenic
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,non-mutagenic
+OC(=O)c1cccc2c1OC(O2)(F)F,non-mutagenic
+N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F,non-mutagenic
+NC(=O)C(c1cccc2c1OC(O2)(F)F)O,non-mutagenic
+N#CC1C(=O)NC(=O)C1c1cccc2c1OC(O2)(F)F,non-mutagenic
+N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O,non-mutagenic
+OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,non-mutagenic
+ClOCl.[Cu+2],mutagenic
+[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-],mutagenic
+[Cu].[Cu].O,non-mutagenic
+[O-]S(=O)(=O)[O-].[Cu+2].O.O.O.O.O,non-mutagenic
+[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[Cu+2],mutagenic
+[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-],non-mutagenic
+Cl[Cu]Cl,non-mutagenic
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
+NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
+Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F,mutagenic
+CNC(=O)Nc1cccc(c1)C(F)(F)F,non-mutagenic
+[O-]P(=O)(OC)O,non-mutagenic
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,non-mutagenic
+Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,non-mutagenic
+c1ncn[nH]1,non-mutagenic
+Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,non-mutagenic
+Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O,non-mutagenic
+CNC(=O)CSP(=O)(OC)OC,mutagenic
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,non-mutagenic
+Fc1c(N)cc(c(c1Cl)F)Cl,non-mutagenic
+NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F,non-mutagenic
+[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+],non-mutagenic
+CC(=O)NC(C(=O)O)CCP(=O)(O)C,non-mutagenic
+OC(=O)CCP(=O)(O)C,non-mutagenic
+OC(=O)CP(=O)(O)C,non-mutagenic
+COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl,non-mutagenic
+OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C,non-mutagenic
+COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl,non-mutagenic
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,non-mutagenic
+OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1,non-mutagenic
+OC(=O)Cn1cncn1,non-mutagenic
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F,non-mutagenic
+Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,mutagenic
+NC(=O)c1c(Cl)cccc1Cl,non-mutagenic
+OC(=O)c1ncc(cc1Cl)C(F)(F)F,non-mutagenic
+NC(=O)c1c(Cl)ccc(c1Cl)O,non-mutagenic
+CS(=O)c1cc(cnc1C(=O)O)C(F)(F)F,non-mutagenic
+OC(=O)c1ccc(cc1S(=O)(=O)O)C(F)(F)F,non-mutagenic
+Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F,non-mutagenic
+O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,non-mutagenic
+OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,non-mutagenic
+O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O,non-mutagenic
+OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O,non-mutagenic
+O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C,non-mutagenic
+Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F,non-mutagenic
+Cn1nc(c(c1)C(=O)O)C(F)F,non-mutagenic
+FC(C1=C(C=N[N]1)C(=O)O)F,non-mutagenic
+OC[C@H]1O[C@@H](On2nc(c(c2)C(=O)Nc2ccccc2c2cc(F)c(c(c2)F)F)C(F)F)[C@@H]([C@H]([C@@H]1O)O)O,non-mutagenic
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,non-mutagenic
+COc1nc(C)nc(n1)N,non-mutagenic
+OC(=O)c1sccc1S(=O)(=O)N,non-mutagenic
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,non-mutagenic
+NC(=O)Nc1nc(C)nc(n1)C(=O)C,non-mutagenic
+O=C1NS(=O)(=O)c2c1scc2,non-mutagenic
+Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,non-mutagenic
+COC(=O)c1sccc1S(=O)(=O)N,non-mutagenic
+[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,non-mutagenic
+[O-][N+](=O)NC(=NC)NCc1cnc(s1)Cl,non-mutagenic
+CN1COCN(C1=N)Cc1cnc(s1)Cl,non-mutagenic
+COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,non-mutagenic
+Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F,non-mutagenic
+OC(=O)c1n[nH]c(n1)S(=O)(=O)N,non-mutagenic
+NS(=O)(=O)c1ncn[nH]1,non-mutagenic
+Oc1cccc2c1OC(C2O)(C)C,non-mutagenic
+Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,non-mutagenic
+N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O,non-mutagenic
+COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C,non-mutagenic
+COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,non-mutagenic
+OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,non-mutagenic
+CC(N1C(=O)SCN(C1=O)c1ccccc1)C,non-mutagenic
+CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C,non-mutagenic
+CC(NC(=O)Nc1ccccc1)C,non-mutagenic
+CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C,non-mutagenic
+OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl,non-mutagenic
+CCS(=O)C(CC(CC(=O)O)CC(=O)O)C,non-mutagenic
+CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C,non-mutagenic
+Brc1nn(c(c1)C(=O)N)c1ncccc1Cl,non-mutagenic
+C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cc1F)C(=O)O,non-mutagenic
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,non-mutagenic
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,non-mutagenic
+[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,non-mutagenic
+CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,non-mutagenic
+CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,non-mutagenic
+CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O,non-mutagenic
+CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O,non-mutagenic
+CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O,non-mutagenic
+CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C,non-mutagenic
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,non-mutagenic
+Cc1ccc(cc1)C(N)C,non-mutagenic
+[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,non-mutagenic
+[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O,non-mutagenic
+[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl,non-mutagenic
+O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,non-mutagenic
+CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,non-mutagenic
+COc1cccc(c1C(=O)N)OC,non-mutagenic
+O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,non-mutagenic
+[O-]S(=O)(=O)[O-].[Fe+2],non-mutagenic
+CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,non-mutagenic
+CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,non-mutagenic
+Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,non-mutagenic
+Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F,non-mutagenic
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,non-mutagenic
+CC1OC(C)OC(OC(O1)C)C,non-mutagenic
+Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,non-mutagenic
+O=C(N(C)C)Nc1ccc(cc1)C(C)C,mutagenic
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,non-mutagenic
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,non-mutagenic
+CCCN(C(=O)SCc1ccccc1)CCC,non-mutagenic
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,non-mutagenic
+[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,non-mutagenic
+O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,non-mutagenic
+OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,non-mutagenic
+CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,non-mutagenic
+C[N+]1(C)CCCCC1.[Cl-],non-mutagenic
+OC1CC[N+](CC1)(C)C.[Cl-],non-mutagenic
+CNC(=O)O/N=C(/C(=O)N(C)C)\SC,non-mutagenic
+CN(C(=O)C#N)C,non-mutagenic
+CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,non-mutagenic
+CNC(=O)ON=C(SC)C,non-mutagenic
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,non-mutagenic
+CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2],non-mutagenic
+CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,non-mutagenic
+CCCn1c(OCCC)nc2c(c1=O)cccc2,non-mutagenic
+Cc1cc(C)nc(n1)Nc1ccccc1,non-mutagenic
+Cc1cc(C)nc(n1)N,non-mutagenic
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,mutagenic
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,non-mutagenic
+C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,non-mutagenic
+Cc1nnc(c(=O)n1N)c1ccccc1,non-mutagenic
+Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1,mutagenic
+COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,non-mutagenic
+C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,non-mutagenic
+C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O,non-mutagenic
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,non-mutagenic
+FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F,non-mutagenic
+COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
+NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
+COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
+Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
+N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F,non-mutagenic
+N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C,non-mutagenic
+OC(=O)c1cccc(c1)C(F)(F)F,non-mutagenic
+N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,non-mutagenic
+N#Cc1ccc(cc1)C(=O)O,non-mutagenic
+COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,non-mutagenic
+COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,non-mutagenic
+COc1nccc(c1S(=O)(=O)O)C(F)(F)F,non-mutagenic
+COc1nccc(c1S(=O)(=O)N)C(F)(F)F,non-mutagenic
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O,non-mutagenic
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O,non-mutagenic
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O,non-mutagenic
+Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O,non-mutagenic
+CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,non-mutagenic
+OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O,non-mutagenic
+COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,non-mutagenic
+COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O,non-mutagenic
+FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F,non-mutagenic
+FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F,non-mutagenic
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,non-mutagenic
+Clc1nnc(c(c1)O)c1ccccc1,non-mutagenic
+COc1cc(Cl)nnc1c1ccccc1,non-mutagenic
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,non-mutagenic
+NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,non-mutagenic
+FC(CCc1ccccc1S(=O)(=O)N)(F)F,non-mutagenic
+ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl,non-mutagenic
+O=c1[nH]cc(cc1O)C(F)(F)F,mutagenic
+CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,non-mutagenic
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl,non-mutagenic
+Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F,non-mutagenic
+Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F,non-mutagenic
+NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,non-mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)O,non-mutagenic
+OCc1cccc(c1)Oc1ccccc1,non-mutagenic
+OC(=O)C(c1cccc(c1)Oc1ccccc1)O,non-mutagenic
+CC1=NNC(=O)N(C1)N=Cc1cccnc1,non-mutagenic
+CC1=NNC(=O)N(C1)N,non-mutagenic
+O=Cc1cccnc1,non-mutagenic
+O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C,non-mutagenic
+CCCOC(=O)NCCC[NH+](C)C.[Cl-],non-mutagenic
+CSc1nnc(c(=O)n1N)C(C)(C)C,non-mutagenic
+O=c1[nH]c(=O)[nH]nc1C(C)(C)C,non-mutagenic
+NC(C(=O)O)Cc1ncn[nH]1,non-mutagenic
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,non-mutagenic
+CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,non-mutagenic
+CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl,non-mutagenic
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,non-mutagenic
+CNc1nc(C)c(c(n1)O)C,non-mutagenic
+CN(c1nc(C)c(c(n1)O)C)C,non-mutagenic
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,mutagenic
+O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,non-mutagenic
+N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1,non-mutagenic
+OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F,non-mutagenic
+CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,non-mutagenic
+CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,non-mutagenic
+CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O,non-mutagenic
+CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,non-mutagenic
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,non-mutagenic
+Clc1ccc(cc1)CNC1CCCC1,non-mutagenic
+Clc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N,mutagenic
+CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C,non-mutagenic
+CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C,non-mutagenic
+O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C,non-mutagenic
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,mutagenic
+OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,non-mutagenic
+OC(C(=O)O)Cn1cncn1,non-mutagenic
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,non-mutagenic
+O=C(c1ccccc1NS(=O)(=O)O)N(C)C,non-mutagenic
+COc1nc(NC(=O)N)nc(c1)OC,non-mutagenic
+COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O,non-mutagenic
+[O-]P([O-])[O-].[K+].[K+].[K+],non-mutagenic
+[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3],non-mutagenic
+OP(O)O,non-mutagenic
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,non-mutagenic
+N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O,non-mutagenic
+ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O,non-mutagenic
+[Na]OS(=O)(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O,non-mutagenic
+CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,non-mutagenic
+O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
+CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,non-mutagenic
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,non-mutagenic
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,mutagenic
+O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C,non-mutagenic
+OC(=O)c1ccc(cc1N)S(=O)(=O)C,non-mutagenic
+[S-]C(=S)NC.[Na+],mutagenic
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,non-mutagenic
+OC(=O)C(Oc1cccc2c1cccc2)C,non-mutagenic
+CC1=CC[C@@H](CC1)C(=C)C,non-mutagenic
+CNC(=O)Nc1ccc(cc1)C(C)C,non-mutagenic
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,non-mutagenic
+COC(=O)c1ccccc1S(=O)(=O)NC(=O)N,non-mutagenic
+COC(=O)c1ccccc1S(=O)(=O)N,non-mutagenic
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic
+CN(C(=O)c1cccnc1S(=O)(=O)N)C,non-mutagenic
+NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic
+O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N,non-mutagenic
+CNC(=O)c1cccnc1S(=O)(=O)N,non-mutagenic
+COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic
+COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,non-mutagenic
+COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C,non-mutagenic
+COCC(=O)Nc1c(C)cccc1C,non-mutagenic
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,non-mutagenic
+Nc1nc(nc(n1)O)NC(C)(C)C,non-mutagenic
+CCNc1nc(O)nc(n1)NC(C)(C)C,non-mutagenic
+Nc1nc(nc(n1)Cl)NC(C)(C)C,non-mutagenic
+Oc1nc2NC(C(n2c(=O)n1)O)(C)C,non-mutagenic
+CC(Nc1nc(O)nc(n1)O)(C)C,non-mutagenic
+Cn1c(O)nc(nc1=O)NC(C)(C)C,non-mutagenic
+CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC,non-mutagenic
+COP(=S)(SC(C(=O)O)CC(=O)O)OC,non-mutagenic
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O,non-mutagenic
+CNC(=O)Nc1ccc(cc1)Br,non-mutagenic
+NC(=O)Nc1ccc(cc1)Br,non-mutagenic
+CONC(=O)Nc1ccc(cc1)Br,non-mutagenic
+COc1cc(O)nc(n1)NC(=O)N,non-mutagenic
+OCC(c1ccc(cc1)NC(=O)N(C)C)C,non-mutagenic
+O=C(N(C)C)Nc1ccc(cc1)C(O)(C)C,non-mutagenic
+CC(c1ccc(cc1)NC(=O)N)C,non-mutagenic
+CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O,non-mutagenic
+ClCCP(=O)(O)O,non-mutagenic
+OCCP(=O)(O)O,non-mutagenic
+OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,non-mutagenic
+[O-]Cl.[Na+],mutagenic
+FS(=O)(=O)F,non-mutagenic
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,mutagenic
+OC(=O)c1ccc(cc1Cl)S(=O)(=O)C,non-mutagenic
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,non-mutagenic
+CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2,non-mutagenic
+CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2,non-mutagenic
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,non-mutagenic
+CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,non-mutagenic
+CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C,non-mutagenic
+CCc1nn(c(c1Cl)C(=O)N)C,non-mutagenic
+COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,non-mutagenic
+Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C,mutagenic
+OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C,non-mutagenic
+Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,non-mutagenic
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,non-mutagenic
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,non-mutagenic
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,non-mutagenic
+CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl,non-mutagenic
+CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,non-mutagenic
+CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1,non-mutagenic
+OC(=O)C(CC(=O)O)CC(=O)O,non-mutagenic
+O=C(/C=C(/C1CC1)\O)CC(C(=O)O)CC(=O)O,non-mutagenic
+O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1,non-mutagenic
+OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,non-mutagenic
+O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1,non-mutagenic
+OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,non-mutagenic
+COC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,non-mutagenic
+OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,non-mutagenic
+COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,non-mutagenic
+OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,non-mutagenic
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,non-mutagenic
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O,non-mutagenic
+CCONC(=C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C)CC,non-mutagenic
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,non-mutagenic
+CCS(=O)(=O)c1cccnc1S(=O)(=O)N,non-mutagenic
+COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N,non-mutagenic
+CCO[C@H]1[C@@H](OC)[C@H](OC2C[C@@H]3[C@@H](C2)[C@@H]2C=C4C([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,non-mutagenic
+CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)OC2CC[C@@H]([C@H](O2)C)NC)O[C@H]([C@@H]1OC)C,non-mutagenic
+O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2CC[C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C(=O)[C@@H]1C,non-mutagenic
+O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C,non-mutagenic
+NC1=C(Cl)C(=O)c2c(C1=O)cccc2,non-mutagenic
+ClC(=C(Cl)Cl)CS(=O)(=O)O,non-mutagenic
+COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,non-mutagenic
+COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O,non-mutagenic
+COC(=O)c1csc(c1S(=O)(=O)N)C,non-mutagenic
+COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc([nH]c1=O)OC)C,non-mutagenic
+O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,non-mutagenic
+FC(Oc1ccc(cc1)N)(F)F,non-mutagenic
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,non-mutagenic
+CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,non-mutagenic
+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,non-mutagenic
+O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C,non-mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
+Nc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
+CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,non-mutagenic
+N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,non-mutagenic
+COc1ccc(cc1[O-])[N+](=O)[O-].[Na+],non-mutagenic
+[O-][N+](=O)c1ccccc1[O-].[Na+],non-mutagenic
+[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],non-mutagenic
+CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C,non-mutagenic
+OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O,non-mutagenic
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,non-mutagenic
+OCc1ccc(cc1)NS(=O)(=O)N(C)C,non-mutagenic
+OCC1OC(Oc2cc(C)ccc2NS(=O)(=O)N(C)C)C(C(C1O)O)O,non-mutagenic
+Cc1ccc(c(c1)O)NS(=O)(=O)N(C)C,non-mutagenic
+O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,non-mutagenic
+CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,non-mutagenic
+CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-],non-mutagenic
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,non-mutagenic
+CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,non-mutagenic
+COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,non-mutagenic
+OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,non-mutagenic
+OC1CCC2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C,non-mutagenic
+COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C,non-mutagenic
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,non-mutagenic
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,mutagenic
+Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,non-mutagenic
+CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,non-mutagenic
+O=C1NC(=O)N[C@@]1(C)c1ccccc1,non-mutagenic
+O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1,non-mutagenic
+CSC1=N[C@@](C(=O)N1)(C)c1ccccc1,non-mutagenic
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,non-mutagenic
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,non-mutagenic
+CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,non-mutagenic
+CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C,non-mutagenic
+O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,non-mutagenic
+O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C,non-mutagenic
+O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,non-mutagenic
+N#CCNC(=O)c1cnccc1C(F)(F)F,non-mutagenic
+OC(=O)c1cnccc1C(F)(F)F,non-mutagenic
+NC(=O)c1cnccc1C(F)(F)F,non-mutagenic
+O=C(c1cnccc1C(F)(F)F)NCC(=O)O,non-mutagenic
+O=C(c1cnccc1C(F)(F)F)NCC(=O)N,non-mutagenic
+Oc1ncc(c(c1)C(F)(F)F)C(=O)O,non-mutagenic
+CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,non-mutagenic
+CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1,non-mutagenic
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,non-mutagenic
+CC(C[N+]1([O-])CCCCC1)Cc1ccc(cc1)C(C)(C)C,non-mutagenic
+Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,non-mutagenic
+Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F,non-mutagenic
+C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,non-mutagenic
+Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,non-mutagenic
+OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,non-mutagenic
+OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl,mutagenic
+N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,non-mutagenic
+NC(=O)N=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,non-mutagenic
+CC(c1ccc(nc1)C(F)(F)F)O,non-mutagenic
+CCc1ccc(nc1)C(F)(F)F,non-mutagenic
+CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F,non-mutagenic
+CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F,non-mutagenic
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,non-mutagenic
+CNC(=O)Oc1cccc(c1)N=CN(C)C.Cl,non-mutagenic
+c1coc(c1)c1nc2c([nH]1)cccc2,non-mutagenic
+CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,non-mutagenic
+CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,non-mutagenic
+CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C,non-mutagenic
+[O-]P(=O)([O-])[O-].[Fe+3],non-mutagenic
+Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,non-mutagenic
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,non-mutagenic
+Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,non-mutagenic
+C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic
+C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic
+O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,non-mutagenic
+O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,non-mutagenic
+O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,non-mutagenic
+OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,non-mutagenic
+C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic
+O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,non-mutagenic
+O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,non-mutagenic
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,non-mutagenic
+Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,non-mutagenic
+Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,non-mutagenic
+COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+],non-mutagenic
+COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,non-mutagenic
+COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,non-mutagenic
+OC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,non-mutagenic
+COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,non-mutagenic
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)C,non-mutagenic
+O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO,non-mutagenic
+O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,non-mutagenic
+OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C,non-mutagenic
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O,non-mutagenic
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,non-mutagenic
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+N#Cc1nn(c(c1S(=O)(=O)O)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
+Cc1cc(=O)[nH]o1,non-mutagenic
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,non-mutagenic
+Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,non-mutagenic
+C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C,non-mutagenic
+Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C,non-mutagenic
+OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,non-mutagenic
+COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,non-mutagenic
+O=c1[nH]cc(cc1Cl)C(F)(F)F,non-mutagenic
+Cn1cc(cc(c1=O)Cl)C(F)(F)F,non-mutagenic
+COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,non-mutagenic
+Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,non-mutagenic
+CNc1nc(OCC(F)(F)F)nc(n1)N,non-mutagenic
+FC(COc1nc(N)nc(n1)N)(F)F,non-mutagenic
+O=C1NS(=O)(=O)c2c1cccc2C,non-mutagenic
+NCP(=O)(O)O,non-mutagenic
+CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,non-mutagenic
+OC(=O)C(F)(F)F,non-mutagenic
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,non-mutagenic
+OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1,non-mutagenic
+Oc1cc2O[C@@H](Cc2c2c1c(=O)c1c(n2C)cccc1)[C@@]1(C)CO1,mutagenic
+C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,non-mutagenic
+COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2,mutagenic
+N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,mutagenic
+CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC,non-mutagenic
+CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O,non-mutagenic
+F[C@H](C(C(Cl)(F)F)(F)F)Cl,non-mutagenic
+Nc1cc(N)c(cc1/N=N/c1ccccc1)C,mutagenic
+Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,mutagenic
+C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,non-mutagenic
+OC(=O)C1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@H]1C(=O)NC(C)(C)C)C,non-mutagenic
+OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO,non-mutagenic
+C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O,non-mutagenic
+OC(=O)CC[C@@H](C(=O)O)N.[K+].O,non-mutagenic
+Cc1nccc2c1[nH]c1c2cccc1.Cl,mutagenic
+O=NN1CCO[C@H](C1)O,mutagenic
+O1CCO[C@@H]2CCCC[C@H]2OCCOCCO[C@H]2[C@H](OCC1)CCCC2,non-mutagenic
+COc1cc(ccc1/N=N/c1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,mutagenic
+CC([C@H]1c2cc(C(=O)C)c(cc2C([C@@H]1C)(C)C)C)C,non-mutagenic
+CO[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,mutagenic
+CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,mutagenic
+O=C1c2ccccc2C(=O)c2c1ccc(c2O)C,mutagenic
+C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1,non-mutagenic
+CCCC[C@H]1CO1,non-mutagenic
+O=C1[C@@H]2O[C@@H]2[C@@H]2c3c1c1=C(O)C=C[C@H]4c1c(c3=C(C=C2)O)C(=O)[C@H]1[C@@H]4O1,mutagenic
+COc1ccc(cc1N)N,mutagenic
+OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.[Na+],non-mutagenic
+[O-][N+](=C1CCCC1)[O-],mutagenic
+CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1.[Na+],non-mutagenic
+O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,mutagenic
+O[C@@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C,non-mutagenic
+OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N,non-mutagenic
+NCC[C@H](N)C,non-mutagenic
+Nc1nc(C)c2c(c1)[nH]c1c2cccc1,mutagenic
+OC(=O)[C@H]1N[C@@H](C)c2c(C1)c1ccccc1[nH]2,non-mutagenic
+C/C=C/C=O,mutagenic
+Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl,mutagenic
+CCCCNCCCNCCCNC(=O)c1csc(n1)c1csc(n1)CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([C@@H]([C@H](NC(=O)[C@H]([C@H](c1nc[nH]c1)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O)O)O)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C)O)C,mutagenic
+CCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCC)\[O-],non-mutagenic
+O=CC1=C[C@]2(O)CC(C[C@@H]2[C@H](C=C1C=O)C)(C)C,mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,mutagenic
+Nc1ccc(c(c1)C)N,mutagenic
+COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC,mutagenic
+CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C,mutagenic
+O=c1[nH]c(=O)n(cc1F)[C@H]1CCCO1,non-mutagenic
+O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+],non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,non-mutagenic
+c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)O3)cccc4,mutagenic
+Br[C@H]([C@H](Br)C)CO[P@](=O)(OC[C@@H]([C@H](Br)C)Br)OC[C@@H]([C@H](Br)C)Br,mutagenic
+OC[C@H]1O[C@H](C(=O)[C@@H]1O)n1cnc2=C(NCN=c12)N,non-mutagenic
+OC(=O)C[C@H](C(=O)O)O,non-mutagenic
+C=CCc1ccccc1OC[C@@H](CNC(C)C)O,non-mutagenic
+O=C(Cc1cnc(nc1N)C)N/C(=C(/SC(=O)c1ccccc1)\CCOC(=O)c1ccccc1)/C.Cl,non-mutagenic
+OC(=O)/C=C\C(=O)O.[Na+].[Na+],non-mutagenic
+COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],mutagenic
+CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,non-mutagenic
+ON1c2ccccc2C(=O)[C@@]1(C)c1ccccc1,non-mutagenic
+c1ccc(cc1)CN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],mutagenic
+Cl[C@@H](c1ccccc1)C(=O)NCc1ccccc1,mutagenic
+O(C[C@@H]1OC1)CCOC[C@@H]1OC1,mutagenic
+OC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,mutagenic
+N#CC(/N=N/C(C#N)(C)C)(C)C,non-mutagenic
+CCC(=O)O.[Na+],non-mutagenic
+CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+].O,mutagenic
+Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br,non-mutagenic
+Cl[C@H]1O[C@H]1CBr,mutagenic
+CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@@H]([C@]1(C)O)O)C)C)C)(C)O,non-mutagenic
+CNP1(=NP(=NP(=N1)(NC)NC)(NC)NC)NC,non-mutagenic
+CCOS(=O)(=O)C,mutagenic
+OC(=O)[C@H](CC[S@](=O)(=N)C)N,non-mutagenic
+[N-]=[N+]=CC(=O)NCC(=O)NN,mutagenic
+CC(=O)Nc1cccc(c1)N,mutagenic
+Nc1cccc(c1C)N.Cl.Cl,mutagenic
+OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N,non-mutagenic
+[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F,mutagenic
+COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C,mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,mutagenic
+ClC/C=C/Cl,mutagenic
+Nc1ccccc1c1ccccc1.Cl,mutagenic
+N[C@H](C(=O)O)CS/C=C/Cl,non-mutagenic
+CNC1Cc2cccc3c2c(C1)ccc3.Cl,mutagenic
+c1ccc2c(n1)[C@@H]1O[C@@H]1[C@@H]1[C@H]2O1,non-mutagenic
+CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,mutagenic
+[O-][N+](=O)c1cccc2c1[nH]nc2,mutagenic
+OC(=O)c1cc2ccccc2cc1O,non-mutagenic
+O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,non-mutagenic
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C,non-mutagenic
+NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O.Cl,non-mutagenic
+O=CC(=C(C)C)Cl,mutagenic
+OC(=O)C([C@@](C([C@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,non-mutagenic
+[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-],non-mutagenic
+Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2,mutagenic
+c1ccc2-c3c4c(-c2c1)cccc4ccc3,mutagenic
+Fc1ccc2-c3c([C@H](c2c1)C)cccc3,mutagenic
+ClCCN([P@]1(=O)OCCCN1CCCl)CCCl,mutagenic
+OCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,mutagenic
+ONc1nc(N)nc2c1nc[nH]2,mutagenic
+OC(=O)C/C(=C\C(=O)O)/C(=O)O,non-mutagenic
+O=NN(C)C,mutagenic
+CNC(=O)O/N=C/C(SC)(C)C,non-mutagenic
+O=Cc1c2ccccc2cc2c1cccc2,non-mutagenic
+OS(=O)(=O)O.COc1ccc(cc1N)N,mutagenic
+CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,non-mutagenic
+CCc1c2ccc3c(c2cc2c1cccc2)[C@@H]1O[C@@H]1[C@@H]([C@H]3O)O,mutagenic
+[O-][N+](=O)[C@@H](CC)C,non-mutagenic
+O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1,non-mutagenic
+Cc1ccc(cc1)/N=N/NCc1ccccc1,mutagenic
+CCC/C=C(/C=O)\CC,non-mutagenic
+OC[C@H]1O[C@@H](O[C@@]23C=C(C)C4([C@]([C@@H]3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,mutagenic
+Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O.[Na+].[Na+],mutagenic
+N[C@@H]1CCC[C@H](C1)N,non-mutagenic
+O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2,mutagenic
+C1CCC(CC1)[N@@]1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+Cl[C@@H](C=C)CCl,non-mutagenic
+COc1ccccc1N.Cl,mutagenic
+BrC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,mutagenic
+C/N=N/O.[K+],mutagenic
+CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C,mutagenic
+C/C(=C\C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)/CC/C=C(\CCC=C(C)C)/C,non-mutagenic
+O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+],non-mutagenic
+OS(=O)(=O)c1cc2ccc(c(c2c(c1)S(=O)(=O)O)/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)O.[Na+].[Na+],mutagenic
+C=CS(=O)(=O)C,non-mutagenic
+CC(C[C@H](O)C)C,non-mutagenic
+COC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,mutagenic
+O=C/C=C/c1ccccc1,non-mutagenic
+Brc1ccccc1c1ccccc1,non-mutagenic
+COc1ccc(cc1)CNC(=O)[C@H](Br)C,mutagenic
+CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+Cc1cc(ccc1N)/N=N/c1ccccc1C,mutagenic
+[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,mutagenic
+OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].O,non-mutagenic
+C[C@]1(OC1)c1ccccc1,mutagenic
+C[C@@H]1c2ccccc2-c2c1cc(C)c(c2)C,mutagenic
+CCCCCC[C@@H]1OC1,non-mutagenic
+O=C1C=CC(=[N+]=[N-])C=C1,mutagenic
+COC1(CCCC1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H]1S[C@H]1C2,non-mutagenic
+CN(/N=N/c1ccc(cc1)[N+](=O)[O-])C,mutagenic
+OC[C@H](COP(=O)(O)O)O.[K+].[K+],non-mutagenic
+COc1cc(ccc1O)C[C@H]1CO1,mutagenic
+N[C@H](C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,mutagenic
+O[C@H]1C=CC=C[C@@H]1O,mutagenic
+CC/N=N/O.[K+],mutagenic
+OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)C[C@@H](O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,mutagenic
+CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C,mutagenic
+C1COCCO[C@@H]2CCCC[C@H]2OCCOCCOCCO[C@H]2[C@H](OCCO1)CCCC2,non-mutagenic
+CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl,non-mutagenic
+O[I](=O)(=O)=O.NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,non-mutagenic
+CCc1cc2ccccc2c2c1c1[C@@H]3O[C@@H]3[C@@H]([C@H](c1cc2)O)O,mutagenic
+NC[C@@H](C(=O)N[C@@H]1C[C@@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O,non-mutagenic
+C[C@H]1CN(C)[C@H]2[C@H](C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,non-mutagenic
+OS(=O)(=O)O.OC[P+](CO)(CO)CO,non-mutagenic
+Fc1ccc2-c3c(-c4c2c1ccc4)c1ccccc1cc3,mutagenic
+Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],non-mutagenic
+COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,mutagenic
+O=C1OC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C,non-mutagenic
+Cc1ccc(cc1)/N=N/c1c(O)ccc2c1cccc2,non-mutagenic
+O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,non-mutagenic
+OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,mutagenic
+CCCCCCCCCCSCn1cc[n+](c1)C.Cl,mutagenic
+Nc1c2ccccc2nc2c1cccc2,mutagenic
+CC(=O)[C@H](C(=O)Nc1ccccc1)/N=N/c1ccc(cc1Cl)c1ccc(c(c1)Cl)/N=N/[C@@H](C(=O)Nc1ccccc1)C(=O)C,non-mutagenic
+COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C,non-mutagenic
+O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(C)O)C,non-mutagenic
+OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O,non-mutagenic
+O/N=C/1\C=C/C(=N/O)/C=C1,mutagenic
+COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,mutagenic
+c1ccc(nc1)c1ccccn1,mutagenic
+[O-][N+](=O)CC,non-mutagenic
+CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,mutagenic
+Nc1ccc(cc1)Cl.Cl,mutagenic
+ClC(/C(=C(\C(=O)O)/Cl)/C(=O)O)Cl,mutagenic
+O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br,non-mutagenic
+NC1CCCCC1.OCCCN[P@](=O)(N(CCCl)CCCl)O,mutagenic
+O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1,non-mutagenic
+ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,non-mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-],mutagenic
+COc1ccc2c3c1C(=O)N(C)C(=O)c3ccc2,non-mutagenic
+[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3,non-mutagenic
+Cc1cc(O)c(c(=O)o1)C(=O)C.[Na+],non-mutagenic
+O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3,mutagenic
+OS(=O)(=O)c1ccc2c(c1)c(/N=N/c1ccc(c(c1)C(=O)O)O)ccc2/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,mutagenic
+O=CCC=O,mutagenic
+Cc1nsc(c1)N.Cl,mutagenic
+CCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,non-mutagenic
+CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C,non-mutagenic
+OS(=O)(=O)O.OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@@H]([C@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2ncc(s2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O.OC[C@@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2ncc(s2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O,mutagenic
+O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C(=O)O)C,non-mutagenic
+CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,non-mutagenic
+Cc1ccc(cc1/N=[N+](/c1cc(ccc1C)[N+](=O)[O-])\[O-])[N+](=O)[O-],non-mutagenic
+c1ccc2c(c1)cc(cc2)OC[C@H]1CO1,mutagenic
+O=C1c2cc3ccccc3cc2-c2c1cccc2,mutagenic
+CNc1ccc(cc1)/N=N/c1ccccc1,mutagenic
+CCN(c1ccc(c(c1)O)N=O)CC.Cl,non-mutagenic
+C[C@@H](c1ccccc1)Br,non-mutagenic
+COc1cc(CNC(=O)[C@H](Br)C)ccc1O,mutagenic
+OC(=O)c1ccccc1.[Na+],non-mutagenic
+OC(=O)[C@@H]1CC(N(C1(C)C)O)(C)C,non-mutagenic
+Cc1ccc2c(-c3ccccc3[C@H]2C)c1,mutagenic
+O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C,non-mutagenic
+CC[C@H]([C@@H](N(C(=O)[C@@H](C(C)C)NC(=O)[C@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C(=O)N[C@@H](c1nccs1)Cc1ccccc1)C)OC)OC)C,non-mutagenic
+[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,mutagenic
+O=c1cn[nH]c(=O)[nH]1.OCCNCCO,mutagenic
+CNC[C@H](c1ccc(c(c1)O)O)O.Cl,non-mutagenic
+CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)O)/N=N\c1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],non-mutagenic
+Nc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=N)c1,non-mutagenic
+c1ccc(cc1)c1ccc(cc1)C[C@H]1CO1,mutagenic
+BrC[C@H](c1ccccc1)Br,mutagenic
+CCC/N=N/O.[K+],mutagenic
+NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C.Cl.O.O,non-mutagenic
+OCc1c(O[C@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,mutagenic
+CCC(=O)c1c2cccc(c2c(c2c1cccc2O)O)O,mutagenic
+c1ccc2c(c1)c(OC[C@H]1CO1)ccc2,mutagenic
+OOCc1cn([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,mutagenic
+OCC[C@H](CCC=C(C)C)C,non-mutagenic
+C[C@H]([C@@H](CBr)Br)Cl,mutagenic
+Oc1nc(=O)n(c(=O)n1Cl)Cl.[Na+],non-mutagenic
+COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2,mutagenic
+CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC,mutagenic
+COC(=O)[C@@H](NC(=O)C)CSC[C@H](Br)C,mutagenic
+O=[S@@]1OC[C@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,non-mutagenic
+ClCC(=O)NCc1ccccc1,mutagenic
+Fc1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,mutagenic
+O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,mutagenic
+C[C@H](C(=O)NCc1ccc(cc1)Cl)Br,mutagenic
+OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C,non-mutagenic
+O=C(OC(C)(C)C)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,mutagenic
+Cc1ccc(cc1)C[C@@H]1OC1,mutagenic
+COc1cc(N)ccc1N,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2nccc1,mutagenic
+C[C@H](C=O)CC,non-mutagenic
+OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,mutagenic
+OC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,non-mutagenic
+OS(=O)(=O)O.OCc1c2ccc3c(c2cc2c1cccc2)cccc3.[Na+],mutagenic
+CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO,non-mutagenic
+OC(=O)[C@@H]1CSSC(C(=O)N1)(C)C,non-mutagenic
+CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3,mutagenic
+CCCCCCCOc1ccccc1NC(=O)O[C@@H](CN(CC)CC)C.Cl,non-mutagenic
+COc1ccc(cc1)N.Cl,mutagenic
+O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,non-mutagenic
+O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2,non-mutagenic
+CN(c1ccc(cc1)/N=N/c1cccnc1)C,non-mutagenic
+N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N,non-mutagenic
+COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,non-mutagenic
+OC(=O)CCC(=O)O.[Na+].[Na+],non-mutagenic
+O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C,non-mutagenic
+Cc1c2[C@H]3O[C@H]3c3c(-c2cc2c1cccc2)cccc3,mutagenic
+Nc1ncnc2c1nc[nH]2,mutagenic
+C1CCCCC[C@H]2[C@H](CCCC1)O2,non-mutagenic
+C[C@H]1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,non-mutagenic
+O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc2cccc3c2c1C=C3,mutagenic
+CN[C@@H](C(=O)N([C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[C@H](c1ccc(cc1)O)C(=O)N)CC(=O)O,non-mutagenic
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(Cl)Cl,non-mutagenic
+Nc1nc(N)c2c(n1)[nH]cn2,non-mutagenic
+OC(=O)[C@@H]1N[C@@H](c2ccccc2)c2c(C1)c1ccccc1[nH]2,non-mutagenic
+CC(C[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,non-mutagenic
+O=CC[C@H]1C[C@@H](C)[C@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@H](C)[C@H]([C@](C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,non-mutagenic
+O=C/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,mutagenic
+[O-][N+](=O)c1cc2c(c3c1cccc3)ccc1c2cccc1,mutagenic
+Cc1cccc(c1)N.Cl,non-mutagenic
+O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C,non-mutagenic
+CC(=O)N(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,mutagenic
+O=C1c2ccccc2-c2c(C1=O)c1ccccc1cc2,non-mutagenic
+ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1.Cl.Cl,mutagenic
+CC(=C[C@H]1[C@H](C1(C)C)C(=O)O)C,non-mutagenic
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@]1(O)C=CO[C@@H]1O2)CCC(O)(C)C,mutagenic
+Cc1ccc(cc1)/N=N/N(C)C,mutagenic
+COc1ccc(cc1)C[C@@H]1OC1,mutagenic
+COc1cc(CNC(=O)[C@H](Br)C)ccc1OC,mutagenic
+n1ccc(cc1)c1ccncc1,mutagenic
+O[C@@H]1OC(=O)C=C1CCl,mutagenic
+Cc1cccc2c1-c1ccccc1[C@@H]2C,mutagenic
+O=c1n(/N=C/c2ccccc2)nnc2c1[nH]c1c2cccc1,mutagenic
+Clc1ccc(cc1)O[C@@H](C(=O)C(C)(C)C)n1cncc1,non-mutagenic
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(CC)c(=O)[nH]c1=O,non-mutagenic
+OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,non-mutagenic
+CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl,non-mutagenic
+C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Cl.Cl,non-mutagenic
+OCCNc1ccc(cc1)/N=N/c1ccc(cc1)NCCO,mutagenic
+CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,mutagenic
+CC[C@H](OS(=O)(=O)C)C,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccc3c(c2c1)cccc3,mutagenic
+COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)C(=O)OC)O)C,non-mutagenic
+Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O.[Na+].[Na+],non-mutagenic
+N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1.Cl,mutagenic
+c1ccc(cc1)Cc1ccccc1OC[C@H]1CO1,mutagenic
+OCCNC(=O)[C@H](O)C,mutagenic
+O=CC[C@H](CCC=C(C)C)C,non-mutagenic
+Cc1ccc(cc1)S(=O)(=O)O.CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,non-mutagenic
+COc1cc2-c3c4OCOc4cc4c3[C@@H](Cc2cc1OC)N(C)CC4,mutagenic
+Fc1ccc(cc1)[C@@H]1O[C@H]1C(=O)c1ccccc1,non-mutagenic
+C1C[C@@H]2O[C@H]2CC[C@@H]2[C@H]1O2,non-mutagenic
+ONc1ncnc2c1nc[nH]2,mutagenic
+N#C/C=C/C#N,non-mutagenic
+OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C,non-mutagenic
+Nc1cccc2c1cccn2,mutagenic
+N[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,mutagenic
+COc1ccc(cc1)CC[C@@H]1OC1,mutagenic
+Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O,non-mutagenic
+O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2nccc1,mutagenic
+CO[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,mutagenic
+ClCCN([P@@](=O)(OCCC(=O)O)N)CCCl,mutagenic
+COc1ccc(cc1)/C(=C\C(=O)O)/Br.[Na+],mutagenic
+CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,mutagenic
+O=CC1=C[C@@]2(O)CC(CC2[C@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1Cl,mutagenic
+O[C@H]1C=Cc2c([C@@H]1O)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+C[C@H]([C@H]1C(=O)N2[C@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O.[Na+],non-mutagenic
+S=C=NCCc1ccccc1,mutagenic
+CC/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,mutagenic
+CC(C1=C/C(=C/C=C/2\C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)/C=C(C1=O)C(C)(C)C)(C)C,non-mutagenic
+CC[C@]1(OCCc2c1[nH]c1c2cccc1[C@H](O)C)CC(=O)O,non-mutagenic
+C=C1CC[C@H]2C[C@@H]1C2(C)C,non-mutagenic
+C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O.OC(=O)COc1ccc(cc1Cl)Cl,non-mutagenic
+OC/C(=C(/CO)\Br)/Br,mutagenic
+O[C@@H]1C=C[C@@H]2[C@H]([C@H]1O)O2,mutagenic
+O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C,non-mutagenic
+N#Cc1ccc(cc1)[C@]1(C)OC1,mutagenic
+CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl.Cl.Cl.O,mutagenic
+OC/C=C/Cl,mutagenic
+Cn1sc(cc1=O)Cl.Cn1sccc1=O,mutagenic
+c1ccc2c(c1)c(OC[C@H]1CO1)ns2,mutagenic
+CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C)C(=O)C,non-mutagenic
+O1C[C@@H]1COc1ccc(cc1)Cc1ccccc1,mutagenic
+CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N,mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,mutagenic
+CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C,non-mutagenic
+CC(=CCc1ccc(c2c1oc1cc3O[C@@H]4[C@@](c3c(c1c2=O)O)(O)C=CO4)O)C,mutagenic
+CC(=O)OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C,non-mutagenic
+O=CC1=C2CC(C[C@@H]2[C@H]([C@@]2([C@@]1(C=O)C2)C)O)(C)C,mutagenic
+Nc1ccc(c(c1)N)C,mutagenic
+COc1nsc2c1cc(OC[C@H]1CO1)cc2,mutagenic
+Cc1cc(C)c(cc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],non-mutagenic
+Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,mutagenic
+[N-]=[N+]=CC(=O)NCC(=O)N,mutagenic
+N#Cc1cc(c2ccncc2)c([nH]c1=O)C,non-mutagenic
+CCOP(=O)(O/C(=C/Br)/c1ccc(cc1Cl)Cl)OCC,non-mutagenic
+OC(=O)COc1ccc(cc1Cl)Cl.CNC,non-mutagenic
+OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+],non-mutagenic
+COc1cc(ccc1OC)Cc1cnc(nc1N)N,mutagenic
+CCOC(=O)CNC(=O)CCCCSc1ncnc2c1nc[nH]2,non-mutagenic
+CCOCCOC(=O)/C=C/c1ccc(cc1)OC,non-mutagenic
+C[C@@]1(CO1)[C@H]1CO1,mutagenic
+NC(=O)[C@H]1CO1,mutagenic
+NC(=N)N/N=C/1\C=C/C(=N\NC(=S)N)/C=C1,mutagenic
+Cl[C@@H](c1ccccc1)C(=O)Cl,mutagenic
+Nc1ccc(cc1)/N=N/c1ccc(cc1)N,mutagenic
+OC/C=C(\CCC=C(C)C)/C,non-mutagenic
+Clc1ccc(c(c1)C)N,mutagenic
+OC(=O)[C@H](CSC(=C(Cl)Cl)Cl)N,mutagenic
+Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,non-mutagenic
+BrCc1cc(=O)oc2c1ccc(c2)OC(=O)C,non-mutagenic
+C[n+]1ccsc1/N=N/c1c(c2ccccc2)n(c2c1cccc2)C.Cl,mutagenic
+CCNC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O,non-mutagenic
+O[C@@H]1CC[C@]2([C@H](C1)CC(=O)[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,non-mutagenic
+OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O.[Na+],mutagenic
+OCCCCCl,mutagenic
+Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,mutagenic
+N[C@H](C(=O)NCC(=O)O)CS,mutagenic
+[O-][N+](=O)c1ccc(cc1)COc1ccccc1,non-mutagenic
+O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1,mutagenic
+Clc1cc(ccc1/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],non-mutagenic
+C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O,non-mutagenic
+ClC[C@](CBr)(Br)C,non-mutagenic
+COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3,mutagenic
+Oc1ccc2c(c1/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3)cccc2.[Na+],non-mutagenic
+[O-][N+](=O)C,non-mutagenic
+O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N,non-mutagenic
+C[C@H](C(=O)N)Br,mutagenic
+Oc1c2c(O[C@@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,non-mutagenic
+C[C@H](CN1C[C@@H](OC1=O)C)O,non-mutagenic
+CN(C1Cc2cccc3c2c(C1)ccc3)C.Cl,mutagenic
+CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cn[nH]2)C,mutagenic
+CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,non-mutagenic
+c1cc(OC[C@H]2CO2)c2c(c1)cns2,mutagenic
+CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC,non-mutagenic
+OCCN(c1ccc(cc1)C)CCO,mutagenic
+O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N,mutagenic
+CSC(/C=N/O)(C)C,non-mutagenic
+OC[C@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O.OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCNC(=N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,mutagenic
+OC(=O)CCC(=O)O.[Na+],non-mutagenic
+Br[C@@H](C=O)CBr,mutagenic
+CC(=O)/C=C/c1ccccc1,mutagenic
+Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl.[O-][N+](=O)O,non-mutagenic
+Cc1cnc(c(n1)C)C,non-mutagenic
+C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1,non-mutagenic
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2,mutagenic
+O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C2CC2)O)C)C)/C1,non-mutagenic
+CCOC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,non-mutagenic
+O[C@@H](COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,non-mutagenic
+c1ccc2c(c1)cc1c(c2)cccc1,mutagenic
+CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1,non-mutagenic
+ClCC1=C(Cl)C(=O)O[C@H]1O,mutagenic
+O=c1[nH][nH]c2c1cccc2,non-mutagenic
+CCOC(=O)[C@H](Br)C,mutagenic
+COc1nsc2c1ccc(c2)OC[C@H]1CO1,mutagenic
+COc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,mutagenic
+CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O,non-mutagenic
+OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,non-mutagenic
+C[C@@H]1O[C@@H](C)CN(C1)N=O,mutagenic
+O=C([C@@H]1CS[C@@H](C(=O)N1)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1c[nH]cn1,non-mutagenic
+c1ccc2c(-c3ccccc3[C@@H]3[C@H]2O3)c1,mutagenic
+c1ccc(cc1)c1ccc(cc1)OC[C@@H]1OC1,mutagenic
+O=CC1=C[C@H]2CC(C[C@@H]2[C@@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,mutagenic
+CC(=S)N,non-mutagenic
+SC[C@@H](C(=O)O)NC(=O)C(S)(C)C,non-mutagenic
+OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,non-mutagenic
+Nc1ccc(c(c1C)N)/N=N/c1ccccc1,mutagenic
+Nc1ccc2c(c1)c1ccccc1[nH]2,mutagenic
+OC(=O)C(CC(=O)O)(CC(=O)O)O.CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,non-mutagenic
+O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O,non-mutagenic
+O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,mutagenic
+c1ccc(cc1)N/N=N/c1ccccc1,mutagenic
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,non-mutagenic
+CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,mutagenic
+Nc1ccc2c(c1/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,non-mutagenic
+[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-],mutagenic
+OP(=O)(O)O.COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,non-mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,mutagenic
+C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C,non-mutagenic
+COCCOCO/N=C\1/[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@](C2)(C)OC)O)[C@@H](C(=O)O[C@@H]([C@@]([C@@H]([C@@H]1C)O)(C)O)CC)C,non-mutagenic
+CCN(c1ccc(cc1)/N=N/c1ccccc1)CC,non-mutagenic
+COc1ccc(c(c1)OC)N.Cl,mutagenic
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3,mutagenic
+O[C@@H]1OC(=O)C(=C1Cl)Cl,mutagenic
+NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C,mutagenic
+C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C,non-mutagenic
+COC(=O)[C@]12C[C@]2(C=O)C(=C[C@H]2[C@H]1CC(C2)(C)C)C=O,mutagenic
+OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],mutagenic
+c1ccc2c(n1)c1c(cc2)CC[C@H]2[C@@H]1O2,mutagenic
+CCOP(=O)(N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1)OCC,mutagenic
+Cc1ccccc1N.Cl,mutagenic
+c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)O3,mutagenic
+c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3,mutagenic
+O/N=c/1\[nH]c2c(n1C)ccc1c2cccn1,mutagenic
+OC(=O)O.N.N,non-mutagenic
+O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N.Cl.Cl,non-mutagenic
+Nc1ccc(c(c1)S(=O)(=O)O)N,non-mutagenic
+[O-]/[N+](=N\c1ccc(c(c1)[N+](=O)[O-])C)/c1ccc(c(c1)[N+](=O)[O-])C,non-mutagenic
+COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,non-mutagenic
+Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1,mutagenic
+Nc1ccc(c(c1)Cl)Cl,non-mutagenic
+O[C@@H](COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,non-mutagenic
+Clc1ccc(cc1)[S@](=O)C,non-mutagenic
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(O)c(nc1=O)N,non-mutagenic
+N=C(NC(=N)N)NCCc1ccccc1,non-mutagenic
+O[C@@H]1C=Cc2c([C@@H]1O)ccc1c2cccc1,mutagenic
+CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C,mutagenic
+COP(=S)(SCC(=O)NCC=O)OC,non-mutagenic
+Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O,mutagenic
+OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O.[Na+],non-mutagenic
+CN(c1ccc(cc1)/N=N/S(=O)(=O)O)C.[Na+],mutagenic
+CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O.CCCCCCCCCCCCCCCCCC(=O)O,non-mutagenic
+O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CNC(C)(C)C,non-mutagenic
+COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C,non-mutagenic
+O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl,non-mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1N[C@H]1c4ccc3,mutagenic
+C/N=N/O,mutagenic
+CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)c/c(=N\CC)/c(c2)C,non-mutagenic
+O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C,non-mutagenic
+CC(C[C@@H]1NC(=O)CNC1=O)C,non-mutagenic
+CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1.Cl,non-mutagenic
+ClNc1nc(NCl)nc(n1)NCl,non-mutagenic
+C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,non-mutagenic
+COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C,mutagenic
+Nc1cc(cc(c1O)Cl)[N+](=O)[O-].Cl,mutagenic
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O,non-mutagenic
+OC(=O)/C=C/C(=O)O,non-mutagenic
+O=NN(N(C(=O)/C(=N/O)/C(=O)C)c1ccccc1)C,mutagenic
+CC(=O)OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,mutagenic
+COc1nsc2c1cccc2OC[C@H]1CO1,mutagenic
+CNNC,non-mutagenic
+[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+N#C[C@@H]1COCC[N@]1[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,non-mutagenic
+C[C@@H](c1ccccc1)N(C)C,non-mutagenic
+OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,non-mutagenic
+CCc1cccc2c1[nH]c1c2CCO[C@@]1(C)CC,non-mutagenic
+COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C,non-mutagenic
+C=CCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+O=C1CC[C@H](N1C)c1cccnc1,non-mutagenic
+CCCCC/C=C/C=C/C=O,non-mutagenic
+Clc1ccc(cc1)C[C@@H]1OC1,mutagenic
+C/C=C/C=C/C(=O)O.[K+],non-mutagenic
+O=C/C=C(/CCC=C(C)C)\C,non-mutagenic
+c1ccc2c(c1)ccc1c2cc2cccc3c2c1[C@@H]1O[C@H]31,mutagenic
+CN(c1ccc(cc1)/N=N/c1ccccc1)C,mutagenic
+OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1.[Na+].[Na+],non-mutagenic
+O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O.CNc1ccc(cc1)C(=O)C,non-mutagenic
+Cc1cccc2-c3c([C@H](c12)C)cccc3,mutagenic
+SC[C@@H](C(=O)O)NC(=O)C(SC)(C)C,non-mutagenic
+Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,non-mutagenic
+CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O,non-mutagenic
+O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,non-mutagenic
+Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N,mutagenic
+COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C,non-mutagenic
+NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl,non-mutagenic
+CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C,non-mutagenic
+Cc1ccccc1/N=N/c1ccc(cc1)N(C)C,non-mutagenic
+O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,non-mutagenic
+CCCCC[C@](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O)(O)C,non-mutagenic
+O=C/C=C/c1ccco1,non-mutagenic
+CCCCCCCCCCCCCCCCCC(=O)O.[Li+],non-mutagenic
+COc1cc2O[C@@H]3[C@@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1,mutagenic
+Cc1ccccc1/N=N/c1c(O)ccc2c1cccc2,mutagenic
+CCCC[N+](=O)[O-],non-mutagenic
+[O-][N+](=O)c1nc[nH]c1c1ccccc1,mutagenic
+N[C@H](C(=O)O)CSCCCl,mutagenic
+OC(=O)O.[Ca+2],non-mutagenic
+OS(=O)(=O)O.Cc1ccc(cc1)[N+]#N,mutagenic
+Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,mutagenic
+O[Cl](=O)(=O)=O.CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,mutagenic
+O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O.[Na+].[Na+],non-mutagenic
+C=CC(=O)OCCOC(=O)C=C,non-mutagenic
+O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],mutagenic
+C/C=C/C=C/C=O,mutagenic
+CC(=C/C(=N/N=c/1\[nH]ncc2c1cccc2)/C)C.Cl,mutagenic
+COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,mutagenic
+OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@@H]([C@@H]([C@H]1O)O)NC,mutagenic
+Cc1cc(N)c(cc1N)C,mutagenic
+O=c1cn[nH]c(=O)[nH]1.NCCO,mutagenic
+COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+],non-mutagenic
+O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C\C(=O)O,non-mutagenic
+O[C@@H](COc1ccc(cc1)NC(=O)C)CNC(C)C,non-mutagenic
+O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2c(C)ccc1C,mutagenic
+CCCCC/C(=C\c1ccccc1)/C=O,non-mutagenic
+CN(CC(=O)O)C.Cl,non-mutagenic
+Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1O3)c2,mutagenic
+O=C([C@]1(C)OC1)NCc1ccccc1,mutagenic
+ClCCNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,mutagenic
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@@H]1C=CO[C@@H]1O2)CCC(O)(C)C,mutagenic
+O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,mutagenic
+COc1cc2O[C@@H]3[C@@](c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,mutagenic
+CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,mutagenic
+Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O,non-mutagenic
+C[C@H](C(=O)NCc1ccccc1)Br,mutagenic
+CC(=O)Nc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]cc2,mutagenic
+Nc1c2ccccc2nc2c1cccc2.Cl.O,mutagenic
+O=C1C=C/C(=N/C(=O)C)/C=C1,non-mutagenic
+C[C@H]([C@H](O)C)O,non-mutagenic
+c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)[C@@H]1[C@H]2O1,mutagenic
+ClCCN(C(=O)N[C@@H]1CC[C@H](CC1)C)N=O,mutagenic
+OC[C@@H]1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O,non-mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl,mutagenic
+COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C,non-mutagenic
+CC/N=[N+](/CC)\[O-],non-mutagenic
+Cc1cc(C)cc(c1)/N=N/c1c(O)ccc2c1cccc2,non-mutagenic
+OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O.O,mutagenic
+CCCCCCC[C@@H]1CCC(=O)O1,non-mutagenic
+CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C,mutagenic
+CCSCCOP(=S)(OC)OC.CCSCCSP(=O)(OC)OC,non-mutagenic
+Clc1cc(ccc1/N=N/c1ccc(cc1)CCNCC[N+](C)(C)C)[N+](=O)[O-],mutagenic
+CCO[P@@](=O)(N(C)C)C#N,non-mutagenic
+CC(c1cc(/C=C/c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,non-mutagenic
+OC(=O)CS.[Na+],non-mutagenic
+NC[C@]1(C)C[C@H](N)CC(C1)(C)C,non-mutagenic
+CCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CC,mutagenic
+O[C@@H]1OC(=O)C(=C1C)Cl,mutagenic
+NNc1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C.Cl,non-mutagenic
+CCOc1ccccc1OC[C@@H]1CNCCO1.Cl,non-mutagenic
+ClN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+OC(=O)CC[C@@H](C(=O)O)N.O.N,non-mutagenic
+Sc1ncnc2c1[nH]cn2.O,mutagenic
+SCCC(=O)N1[C@@H](CS[C@H]1c1ccccc1O)C(=O)O,non-mutagenic
+COc1cc(ccc1OC)C[C@H]1CO1,mutagenic
+CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl.Cl.Cl.O,mutagenic
+CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)[N@@]2N1C(=O)c2c(C1=O)cccc2)C)C,mutagenic
+OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1.[Na+],mutagenic
+C[n+]1c2ccccc2cc2c1cccc2N.Cl,mutagenic
+CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,mutagenic
+Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N,non-mutagenic
+CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1,non-mutagenic
+O(Cc1cccc2c1cccc2)C[C@H]1CO1,mutagenic
+CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OC,non-mutagenic
+Cc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+OC(=O)CCC(=O)OC[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+],non-mutagenic
+ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC.Cl.Cl,mutagenic
+Cc1ccc(cc1)/N=N/NCc1ccc(cc1)[N+](=O)[O-],mutagenic
+CN/N=N/C,mutagenic
+CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+],mutagenic
+O=C(NNC(=O)OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C,non-mutagenic
+C/C(=C\C)/C#N,non-mutagenic
+[N-]=[N+]=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,mutagenic
+OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,non-mutagenic
+[O-]/[N+](=N\c1ccc(c(c1)N)C)/c1ccc(c(c1)N)C,mutagenic
+CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](CCCC)CC,non-mutagenic
+Nc1ccc2c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])cccc2,mutagenic
+OC(=O)C(CC(=O)O)(CC(=O)O)O.[Na+].[Na+].[Na+],non-mutagenic
+COC(=O)[C@@H]1c2cc3c(c(c2[C@@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,mutagenic
+C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,non-mutagenic
+O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O,non-mutagenic
+C[C@H]1CS1,non-mutagenic
+O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,non-mutagenic
+Nc1ccc(c(c1)N)/N=N/c1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)/N=N/c1c(O)c2cc(/N=N/c3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,mutagenic
+O=C([C@]1(C)OC1)Nc1ccccc1,mutagenic
+Oc1ccc2c(c1)CCC1C2CC[C@]2([C@]31CC[C@@]2([C@@H](C3)O)O)C,non-mutagenic
+O[C@@H]1c2ccccc2-c2c([C@H]1O)c1ccccc1cc2,non-mutagenic
+OC(=O)[C@@H](CCl)Cl,non-mutagenic
+COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,mutagenic
+CC(NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
+OCCNc1ccc(cc1[N+](=O)[O-])N,mutagenic
+ClCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,mutagenic
+C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1.OC(=O)/C=C\C(=O)O,non-mutagenic
+C/C=C\c1cc(OC)c(cc1OC)OC,mutagenic
+O[C@@H]1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic
+CN(/N=N/c1ccc(cc1)C(=O)O)C.[K+],non-mutagenic
+O=c1n(C[C@H]2CO2)sc2c1ccc(c2)OC[C@H]1CO1,mutagenic
+CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl.Cl,mutagenic
+CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1,mutagenic
+CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C,non-mutagenic
+OO[C@]12C=C[C@@H]3[C@@H]([C@@]2(C)CC[C@@H](C1)O)CC[C@]1([C@H]3CC[C@H]1[C@@H](CCCC(C)C)C)C,mutagenic
+OC[C@H]1CCCO1,non-mutagenic
+[O-][N+](=O)c1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N,mutagenic
+O=C1CCCC2=C1C(C)(C)[C@@H](C2(C)C)C,non-mutagenic
+OCCOc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OCCO)OCCO,non-mutagenic
+Cc1ccccc1/N=N/c1ccc(c(c1N)C)N,mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC.Cl.Cl,mutagenic
+CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC.[Na+],mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],mutagenic
+c1ccc(cc1)/N=N/c1ccccc1,mutagenic
+O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,mutagenic
+CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,mutagenic
+CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cccc2)C,mutagenic
+c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4,mutagenic
+CCOC(=O)CNC(=O)[C@H](Br)C,mutagenic
+CCCCCCCCOC(=O)C(=C)C,non-mutagenic
+Oc1ccc2c(c1/N=N/c1ccccc1)cccc2,mutagenic
+Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C,mutagenic
+O[C@@H](COc1cccc2c1OC[C@H](C2)O)CNC(C)C,non-mutagenic
+Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1.Cl,mutagenic
+OC(=O)COc1ccc(cc1Cl)Cl.[Na+],non-mutagenic
+COc1ccccc1/N=N/c1c(O)ccc2c1cccc2,mutagenic
+O=c1[nH]cc(cc1N)c1ccncc1,non-mutagenic
+CC(O[P@@](=O)(F)C)C,non-mutagenic
+CC(CC(C)(C)C)(CC(C)(C)C)S,non-mutagenic
+Cl/C=C(\C(Cl)Cl)/Cl,mutagenic
+Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O,non-mutagenic
+OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncn1c2ncc1,non-mutagenic
+O=NN1CCCC1,mutagenic
+[O-][N+](=O)c1cc(O)c(cc1Cl)N,mutagenic
+C=CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,mutagenic
+OC(=O)C([C@](C([C@@](C([C@@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,non-mutagenic
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C,mutagenic
+N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O,non-mutagenic
+CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC,mutagenic
+O[C@H]1C[C@@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)/C1,non-mutagenic
+O[Cl](=O)(=O)=O.C[N+]1=CC=C(CC1)c1ccccc1,mutagenic
+OC(=O)O.N,non-mutagenic
+COc1nsc2c1c(ccc2)[N+](=O)[O-],mutagenic
+O=NN(CC(=O)COC(=O)C)C,mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)C,mutagenic
+CCCC[C@H](COC(=O)c1ccc(cc1)C(=O)OC[C@@H](CCCC)CC)CC,non-mutagenic
+CN(CCNC(=O)n1c2ccccc2c(=O)c2c1cccc2)C,mutagenic
+CC(=O)/C=C/c1ccc2c(c1)OCO2,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2NC[C@@H](COc1cccc2c1cccc2)O,non-mutagenic
+CC1=CC[C@H](CC1)C(O)(C)C,non-mutagenic
+c1ccc2c(c1)cnc1c2cccc1,mutagenic
+CO[C@@H]1OC1(C)C,mutagenic
+O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,non-mutagenic
+C1C/C=C/CC[C@H]2[C@H](CC/C=C/1)O2,non-mutagenic
+C([C@@H]1OC1)Cc1ccccc1,mutagenic
+C/C(=N\O)/CC,mutagenic
+c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3,mutagenic
+[O-][N+](=O)c1ccc2c(c1)cc(c(c2)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+O=C([C@@H]1OC1)NCc1ccccc1,mutagenic
+C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-].O.O,non-mutagenic
+O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O,mutagenic
+C([C@@H]1OC1)C[C@@H]1OC1,mutagenic
+Cc1cc(ccc1/N=N/c1ccccc1)N(C)C,mutagenic
+CCOC(=O)[C@@H](C(=O)C)Cl,non-mutagenic
+OC[C@H]1O[C@@H](O[C@]23CCC4[C@@](C2)(CC3=C)CCC2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)C([C@H](C2O)O)O)[C@@H]([C@H](C1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O,mutagenic
+O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2,non-mutagenic
+OC(=O)c1ccccc1O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,non-mutagenic
+N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1,mutagenic
+CNC(=O)ON.Cl,mutagenic
+NC(=O)/N=N/C(=O)N,mutagenic
+ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl.Cl.Cl.O,mutagenic
+OC[C@H](CNC(=O)c1c(I)c(N(C(=O)C)C[C@H](CN(c2c(I)c(C(=O)NC[C@@H](CO)O)c(c(c2I)C(=O)NC[C@@H](CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NC[C@@H](CO)O)I)O,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(O)c(nc1=O)N,non-mutagenic
+Cc1ccccc1C.Cc1cccc(c1)C.Cc1ccc(cc1)C,non-mutagenic
+O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C,non-mutagenic
+O=C(N[C@H](C(=O)O)C)COc1ccc(cc1Cl)Cl,non-mutagenic
+C[C@H](C(=O)Nc1ccccc1)Br,mutagenic
+O[C@@H]1COC(=C(C1=O)O)C,mutagenic
+O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1,mutagenic
+COC(=O)C1=C(CC)[C@@H](OC1=O)C,mutagenic
+Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C,non-mutagenic
+Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O,non-mutagenic
+C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O,non-mutagenic
+Nc1cc(N)c(cc1/N=N/c1ccccc1C)C,mutagenic
+CC[S@@](=O)CCSP(=O)(OC)OC,mutagenic
+c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,mutagenic
+O=C1C(=C(Cl)C(=O)c2c1c(O)ccc2O)Cl,mutagenic
+C1CCC[C@H]2[C@@H](CC1)O2,non-mutagenic
+CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C,mutagenic
+O=c1oc2c([nH]1)cccc2,non-mutagenic
+Nc1ccc2c(c1/N=N/c1ccccc1)cccc2,non-mutagenic
+CO[P@](=O)(NC(=O)C)SC,non-mutagenic
+CO[C@@H](C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,mutagenic
+[O-][N+](=O)c1ccc2c(c1)[nH]nc2,mutagenic
+CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.[Na+],non-mutagenic
+[N-]=[N+]=C1C=NC(=O)NC1=O,mutagenic
+Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@]1(Cl)[C@@]1([C@@]2(Cl)[C@@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,non-mutagenic
+CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1.Cl,non-mutagenic
+CCCCSCC[C@@H](C(=O)O)N,non-mutagenic
+COc1cc(ccc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,non-mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,mutagenic
+C[C@H](CN(C[C@H](O)C)CCN(C[C@H](O)C)C[C@H](O)C)O,non-mutagenic
+CCN/N=N/CC,mutagenic
+COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+Cc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,mutagenic
+COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-],mutagenic
+O(Cc1ccccc1)C[C@H]1OC1,mutagenic
+ON1C(C)(C)C[C@@H](C1(C)C)C(=O)N,non-mutagenic
+CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O,mutagenic
+Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1OC1,mutagenic
+ClCCNCCCNc1c2ccccc2nc2c1cccc2.Cl.Cl.O,mutagenic
+OC(=O)O.[K+].[K+],non-mutagenic
+OC(=O)C[C@@H](C(=O)O)N.[Na+].[Na+],non-mutagenic
+O[C@@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,mutagenic
+C=CCC[C@H]1CO1,mutagenic
+Cc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cccc2,mutagenic
+CC(=O)Oc1ccccc1C(=O)O,non-mutagenic
+CC1(C)[C@H]2CC[C@]3([C@@H]1C2)CO3,non-mutagenic
+ONc1ccc(cc1)/N=N/c1ccccc1,mutagenic
+BrCC(=O)NCc1ccccc1,mutagenic
+Nc1ccc(cc1)/N=N/c1ccccc1,mutagenic
+Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-],non-mutagenic
+O=C([C@@H]1OC1)Nc1ccccc1,mutagenic
+OC/C=C\[C@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,non-mutagenic
+O1[C@@H]2[C@H]1c1cscc1-c1c2csc1,mutagenic
+OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCNCCCNC(=N)C[C@@H]2CC[C@H](CC2)Cl)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,mutagenic
+c1ccc2c(-c3cc4[C@@H]5N[C@@H]5c5c(-c4cc3[C@@H]3[C@H]2N3)cccc5)c1,mutagenic
+O=Nn1cc(c2c1cccc2)C[C@@H](C(=O)O)O,mutagenic
+Cl[C@@H]1[C@]2(Cl)C3C4C5[C@@]1(Cl)C([C@]2(Cl)C5C3C1C4O1)(Cl)Cl,mutagenic
+CCCCN(CCCCO)N=O,mutagenic
+COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,non-mutagenic
+O=c1cn[nH]c(=O)[nH]1.CCCCCCCC/C=C\CCCCCCCCN,mutagenic
+O[C@@H]([C@H]1CO1)CO,mutagenic
+c1ccc2c(c1)c(CC[C@H]1CO1)ccc2,mutagenic
+ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,mutagenic
+COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N,non-mutagenic
+Nc1ccc(c(c1)Cl)C.Cl,non-mutagenic
+COCN(c1c(CC)cccc1CC)C(=O)CCl,mutagenic
+CN1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,mutagenic
+O=C/C(=C/c1ccccc1)/C,non-mutagenic
+Oc1cc(O)cc(c1)O.O.O,non-mutagenic
+OO[C@@H]1C=C2C[C@@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]([C@@]1(C)CC2)[C@@H](CCCC(C)C)C)C,mutagenic
+COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3CCO4)cc(c1c2=O)OC)O,non-mutagenic
+OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)[C@H]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@H]([C@H]([C@@H]1O)O)O,mutagenic
+c1ccc(cc1)c1ccccc1OC[C@H]1CO1,mutagenic
+BrCCSC[C@@H](C(=O)OC)NC(=O)C,mutagenic
+Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1N3)c2,mutagenic
+Cc1ccc(cc1)N(C)C,mutagenic
+CNC(=O)Oc1ccc(cc1)c1ccccc1,mutagenic
+C[C@@H]1CCC[C@@H](N1CCC[C@](c1ccccn1)(c1ccccc1)O)C.Cl,non-mutagenic
+BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br,mutagenic
+O=Nc1ccc2c(c1)cccc2,mutagenic
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3[N@@]4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,non-mutagenic
+c1cc2ccc3c4c2c(c1)ccc4ccc3,mutagenic
+NCC(=O)O.Cl,non-mutagenic
+COc1cc(/N=N/c2ccccc2)ccc1N,mutagenic
+C=CCOc1ccccc1OC[C@@H](CNC(C)C)O,non-mutagenic
+C/C(=N\O)/C(=O)C,non-mutagenic
+c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1,mutagenic
+COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N@@]2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2,non-mutagenic
+OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,mutagenic
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O,mutagenic
+ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,mutagenic
+C[C@H]([C@@H](CCl)Br)Br,mutagenic
+CNCc1ccc(o1)CSCCN/C(=N/S(=O)(=O)C)/NC[C@@H](c1ccc(cc1)O)O,non-mutagenic
+COC[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C,mutagenic
+CC(=O)N[C@H](C(=O)O)CSCCCl,mutagenic
+CC([C@@H]1CC[C@@]2(CC1)OC2)(C)C,non-mutagenic
+CC(=O)/C=C/C1=C(C)CCCC1(C)C,non-mutagenic
+Cc1ccc(cc1C)S(=O)(=O)O.[Na+],non-mutagenic
+CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O.Cl,non-mutagenic
+c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)N3)cccc5,mutagenic
+CCc1cc(N)cc(c1Cc1c(C)cc(cc1CC)N)C,non-mutagenic
+CC(=O)CC(=O)C,non-mutagenic
+[CH-]1N=c2c(=C([N+]1=O)N)ncn2C,mutagenic
+C/C=C(\C=O)/Cl,mutagenic
+NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.Cl,mutagenic
+O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1,non-mutagenic
+CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+],non-mutagenic
+ClC[C@@]12[C@H](Cl)[C@H]([C@H](C2(CCl)CCl)CC1(Cl)Cl)Cl,non-mutagenic
+OC(=O)COc1ccc(cc1Cl)Cl.CC(N)C,non-mutagenic
+C=C[C@@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Br,non-mutagenic
+O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C,mutagenic
+Nc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)O,mutagenic
+COc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl.O.O,non-mutagenic
+Nc1ccc(cc1)Cc1ccc(cc1)N.Cl.Cl,mutagenic
+OC(=O)[C@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,mutagenic
+[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,mutagenic
+Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1,non-mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC.Cl.Cl,mutagenic
+CN(c1cc/c(=N\N)/[nH]n1)C[C@H](O)C,mutagenic
+CC[C@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,non-mutagenic
+C[C@H](CO)Cl,mutagenic
+Cc1ccc(cc1N)/N=N/c1ccc(c(c1)N)C,mutagenic
+CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2[C@@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC,non-mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C,mutagenic
+OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C,non-mutagenic
+O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)OCc1oc(=O)oc1C)(C)C.Cl,non-mutagenic
+O1C[C@@H]1Cc1ccccc1,mutagenic
+C[n+]1c2ccccc2c(c2c1cccc2)N.Cl,mutagenic
+CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,non-mutagenic
+O=CC1=CC[C@H](CC1)C(=C)C,non-mutagenic
+O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N,mutagenic
+C[C@@]1(CO1)C=C,non-mutagenic
+[N-]=[N+]=NCc1ccccc1,mutagenic
+CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C,non-mutagenic
+CCOP(=O)(OCC)OCC,non-mutagenic
+C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
+[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,mutagenic
+O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O,non-mutagenic
+O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,mutagenic
+C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N@@]3[C@H]2[C@H](OC1=O)CC3,mutagenic
+CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C,non-mutagenic
+CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,mutagenic
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+],non-mutagenic
+O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1,non-mutagenic
+C1C[N@@]2CC[N@]1CC2,non-mutagenic
+BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br,mutagenic
+Nc1ccc2c(c1)cc1c(c2)cccc1,mutagenic
+Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC,non-mutagenic
+COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O,non-mutagenic
+OCCN1CN(CCO)CN(C1)CCO,mutagenic
+O=c1c2ccccc2[nH]c2c1cccc2,non-mutagenic
+ClCC=CCCl,mutagenic
+[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-],mutagenic
+CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,non-mutagenic
+C[C@]1(OC1)c1ccc(cc1)c1ccccc1,mutagenic
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3[N@]4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,non-mutagenic
+O[C@@H]1C[C@@]23[C@](C1)(O3)C=CC=C2,non-mutagenic
+COc1ccccc1C[C@H]1CO1,mutagenic
+ClCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl,non-mutagenic
+Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2,mutagenic
+O=c1ccc2c([nH]1)ccc1c2nc(n1C)N,mutagenic
+ClCCN([P@](=O)(O)N)CCCl,mutagenic
+OC(=O)[C@H](c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,non-mutagenic
+c1ccc2c(c1)c1ccccc1cc2,mutagenic
+CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,non-mutagenic
+CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,non-mutagenic
+C1CC[C@@]2(CO1)CO2,mutagenic
+[O-]/[N+](=N\c1ccccc1)/c1ccccc1,mutagenic
+Nc1ncc2c(n1)nc[nH]2,non-mutagenic
+Cn1cnc(c1Sc1ncnc2c1nc[nH]2)[N+](=O)[O-],mutagenic
+[O-]/[N+](=N\c1ccc(c(c1)Cl)Cl)/c1ccc(c(c1)Cl)Cl,non-mutagenic
+OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl,non-mutagenic
+NC(=O)O[C@H]1CO1,mutagenic
+O/N=c\1/[nH]c2c(n1C)ccc1c2nc(C)cn1,mutagenic
+COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,mutagenic
+OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN,mutagenic
+CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)/c2ccc(cc2)N(C)C)/C=C1)/Cc1cccc(c1)S(=O)(=O)O.[Na+],mutagenic
+OC(CN=[N+]=[N-])CN=[N+]=[N-],mutagenic
+Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,non-mutagenic
+CN(/N=N/c1ccc(cc1)Cl)C,mutagenic
+Clc1nnc(c2c1cccc2)Cl,non-mutagenic
+Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,mutagenic
+CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,mutagenic
+CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O,mutagenic
+O=CC1=C[C@@]2([C@]([C@H]1C=O)(C)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O,non-mutagenic
+Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br,non-mutagenic
+C[n+]1c2ccccc2cc2c1cccc2.Cl,mutagenic
+COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C,mutagenic
+OC1=CC(=O)C1=O,non-mutagenic
+[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)[N+](=O)[O-].[Na+],mutagenic
+O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,mutagenic
+C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1,mutagenic
+OC(=O)CC[C@@H](C(=O)O)N.[K+],non-mutagenic
+CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O,mutagenic
+OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,mutagenic
+CNC[C@@H](c1ccc(c(c1)O)O)O,non-mutagenic
+O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)c2ccccc2cc1C,mutagenic
+OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2,non-mutagenic
+COc1cc(/N=N/c2ccc(cc2)N)c(cc1/N=N/c1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C.[Na+],mutagenic
+CSCC[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCNC(=N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CO)CO,non-mutagenic
+COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1CCO[C@H]1O2,non-mutagenic
+CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1,non-mutagenic
+Cc1cc(ccc1/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+Cc1ccc(cc1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,non-mutagenic
+O=C1C=C(O)C(=O)c2c1cccc2,mutagenic
+Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O.[Na+].[Na+],non-mutagenic
+CCCCCCCCCCCC(=O)OCCS(=O)(=O)O.[Na+],non-mutagenic
+C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C,non-mutagenic
+OC(=O)/C=C\C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,non-mutagenic
+Oc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,mutagenic
+C1[N@@]2C[N@@]3C[N@]1C[N@](C2)C3,mutagenic
+CC(=O)[C@@H]1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,non-mutagenic
+O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C,non-mutagenic
+CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@@H]2[C@]1(O)C=C(C=O)[C@@]13[C@@]2(C1)C(=O)O[C@@H]3O,mutagenic
+C/C=C/c1ccc(c(c1)OC)O,non-mutagenic
+CC(C[C@@H](C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,non-mutagenic
+Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3,mutagenic
+C[N+](Cc1ccccc1)(C)C.Cl,non-mutagenic
+CN(/N=N/c1ccc(cc1)Br)C,mutagenic
+[O-][N+](=O)c1ccc(o1)/C(=N\O)/N,mutagenic
+[O-][N+](=O)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,mutagenic
+Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O,non-mutagenic
+Oc1ccc2c(c1/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,mutagenic
+C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,non-mutagenic
+Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,mutagenic
+Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,mutagenic
+Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,mutagenic
+COc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,mutagenic
+O=C(c1ccccc1)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,non-mutagenic
+Cc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,mutagenic
+Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O,non-mutagenic
+Cc1ccc(c(c1)C)/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,mutagenic
+Cl/C=C/C[N@+]12C[N@]3C[N@@](C2)C[N@@](C1)C3,mutagenic
+ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,mutagenic
+Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)O,mutagenic
+ClCCCN(C)C,mutagenic
+Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,mutagenic
+C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C,non-mutagenic
+N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1,mutagenic
+Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2,non-mutagenic
+Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,mutagenic
+[N-]=[N+]=CC(=O)OC[C@@H](C(=O)O)N,mutagenic
+O=c1[nH]ncc2c1cccc2,non-mutagenic
+CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C,mutagenic
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,non-mutagenic
+Nc1[nH]c(=O)c2c(n1)[nH]nn2,non-mutagenic
+CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1OC(=O)C(=C1O)O)O,non-mutagenic
+ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl,mutagenic
+OC[C@H]([C@H](CO)O)O,non-mutagenic
+CC1(C)[C@@H]2C[C@H]3[C@]([C@H]1C2)(C)O3,non-mutagenic
+C/C(=C/1\C(=O)[C@H]2N(C1=O)C([C@H]1[C@@H]2c2c[nH]c3c2c(C1)ccc3)(C)C)/O,non-mutagenic
+CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O,mutagenic
+CC(CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@@H](C=C1C)O[C@@H]1[C@]3([C@@]2(C)[C@H](OC(=O)C)[C@H]1O)OC3)C,non-mutagenic
+CCCCCC[C@@H]([C@H]1C2=C(C[C@@H](CC3=C([C@H]1O)C(=O)OC3=O)[C@H]([C@@H]1CC=CC(=O)O1)O)C(=O)OC2=O)O,non-mutagenic
+CC(=O)OC[C@@]12CCC(=C[C@H]1O[C@@H]1[C@@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)CO3)C,non-mutagenic
+OC[C@@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@@]3([C@@]2(C)[C@H](O)[C@H]1O)OC3,non-mutagenic
+COc1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC,non-mutagenic
+ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,non-mutagenic
+Clc1ccc2c(c1)C(=NC=C1N2C=NN1)c1ccccc1,non-mutagenic
+C=C[C@@H]1C[C@@H]2C[C@H]1C=C2,non-mutagenic
+O=C1O[C@H]2CC[N@]3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,non-mutagenic
+O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O,non-mutagenic
+Brc1cccc2c1cc1ccc3c(c1c2)cccc3,mutagenic
+COc1cc(cc(c1O)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C,non-mutagenic
+OC[C@]12O[C@@H]1[C@H]1[C@@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(O)nc2c1nc(N)[nH]c2=O,non-mutagenic
+OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)CO)O,non-mutagenic
+CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C,non-mutagenic
+CN(/N=N/c1[nH]cnc1C(=O)N)C,mutagenic
+C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C,non-mutagenic
+O=c1cn[nH]c(=O)[nH]1,mutagenic
+OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C,non-mutagenic
+CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,non-mutagenic
+BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O,mutagenic
+Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,non-mutagenic
+Sc1ncnc2c1[nH]cn2,mutagenic
+COc1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC,non-mutagenic
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O,non-mutagenic
+Fc1c[nH]c(=O)[nH]c1=O,non-mutagenic
+C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C,non-mutagenic
+OC[C@]12[C@@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)C[C@@H]1O)CO3,non-mutagenic
+COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O,non-mutagenic
+COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O,non-mutagenic
+Nc1cccc2c1c(=O)[nH][nH]c2=O,non-mutagenic
+O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C,non-mutagenic
+OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O,non-mutagenic
+O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C,non-mutagenic
+OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C,non-mutagenic
+Cc1cc(=O)[nH]c(=S)[nH]1,non-mutagenic
+C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O,non-mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N,non-mutagenic
+OC(=O)CCCC[C@@H]1SC[C@H]2[C@H]1NC(=O)N2,non-mutagenic
+Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N,non-mutagenic
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O,non-mutagenic
+OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N,non-mutagenic
+OC(=O)[C@H](Cc1ccc(c(c1)O)O)N,mutagenic
+Cc1c[nH]c(=S)[nH]c1=O,non-mutagenic
+C/C=C/C(=O)O[C@H]1C[C@H]2[C@]3([C@]1(C)[C@@]1(C)CC(=O)C(=C[C@@H]1O2)C)CO3,non-mutagenic
+CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C,non-mutagenic
+N[C@@H](C(=O)O)Cc1ccccc1,non-mutagenic
+C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,non-mutagenic
+[O-][n+]1c[nH]c2-c(c1N)ncn2,mutagenic
+CO[C@H]([C@H]1Cc2cc3cc(O[C@H]4C[C@H](O[C@H]5C[C@H](O)[C@H]([C@@H](O5)C)OC)[C@@H]([C@@H](O4)C)OC(=O)C)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@H](O[C@@H]2C[C@H](O[C@@H]3O[C@@H](C)[C@H]([C@@](C3)(C)O)OC(=O)C)[C@@H]([C@@H](O2)C)O)[C@@H]([C@@H](O1)C)O)O)O)C)C(=O)[C@@H]([C@@H](O)C)O,non-mutagenic
+O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C,non-mutagenic
+OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O,mutagenic
+O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@H]3C[C@@H]3[C@@H]2[C@H](C)[C@@H]2[N@@]3C[C@H](CC2)C)C)C1)C,non-mutagenic
+O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,non-mutagenic
+C/C/1=C\CCC(=C)C2C(CC1)C(C2)(C)C,non-mutagenic
+OC[C@H]([C@H]1OC(=O)C(=C1O)O)O,non-mutagenic
+Cc1n[nH]c(=O)[nH]c1=O,non-mutagenic
+OC[C@H]1O[C@H](C[C@H]1O)n1ccc(=O)[nH]c1=O,non-mutagenic
+OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N,non-mutagenic
+OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,mutagenic
+CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2.OC(=O)/C=C\C(=O)O,non-mutagenic
+OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,non-mutagenic
+OS(=O)(=O)O.Nc1ccc(c(c1)C)N,mutagenic
+C[n+]1cccc(c1)OC(=O)N(C)C.Br,non-mutagenic
+CC[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)O,mutagenic
+CC[C@@H](NCCN[C@@H](CO)CC)CO.Cl.Cl,non-mutagenic
+O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3,mutagenic
+OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O,mutagenic
+Oc1ccc2c(c1N)cccc2.Cl,non-mutagenic
+CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2.Cl,non-mutagenic
+CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C,non-mutagenic
+OC1=NS(=O)(=O)c2c1cccc2.[Na+],non-mutagenic
+[O-][N+](=O)N(C(=N)NN=O)CCC,mutagenic
+CN(CC[C@H](c1ccccn1)c1ccccc1)C.OC(=O)/C=C\C(=O)O,non-mutagenic
+Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],non-mutagenic
+O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C,mutagenic
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+],non-mutagenic
+NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O,non-mutagenic
+Nc1ccccc1.Cl,non-mutagenic
+OC(=O)CC[C@@H](C(=O)O)N.[Na+],non-mutagenic
+OS(=O)(=O)O.COc1cc2N(C)[C@H]3[C@@]4(c2cc1[C@]1(C[C@H]2C[N@@](CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CC[N@@]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,non-mutagenic
+OC(=O)O.[Na+],non-mutagenic
+N/N=c/1\sc2c(n1C)cccc2.Cl,mutagenic
+COc1c2N(C)[C@@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O,non-mutagenic
+OC[C@H](C(=O)NNCc1ccc(c(c1O)O)O)N.Cl,mutagenic
+CCCCCCCCCCCCOS(=O)(=O)O.[Na+],non-mutagenic
+OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],non-mutagenic
+N1[C@H]([C@H]1c1ccccc1)c1ccccc1,mutagenic
+OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O.[Na+].[Na+],mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)nc2N.O,non-mutagenic
+COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC.Cl,non-mutagenic
+OC(=O)C1=NN(C(=O)[C@H]1/N=N/c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O.[Na+].[Na+].[Na+],non-mutagenic
+CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1,non-mutagenic
+COc1cc(ccc1N)c1ccc(c(c1)OC)N.Cl.Cl,mutagenic
+CN([C@H]1C(=C(C(=O)N)C(=O)[C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C.Cl,non-mutagenic
+OS(=O)(=O)O.O=CN1c2cc(OC)c(cc2[C@]23[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3[N@@](CC2)CC=C1)CC)[C@]1(C[C@H]2C[N@@](CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC,non-mutagenic
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C,mutagenic
+CCNc1nc(NC(C)C)[nH]c(=O)n1,non-mutagenic
+O[C@@H]1[C@@H]2C[C@@]34[C@@H]5[C@H]1[C@@]1(C(=C2O)C(=O)c2c(C1=O)c(O)c(cc2O)C)C[C@@H]([C@H]5O)C(=C3C(=O)c1c(C4=O)c(O)c(cc1O)C)O,non-mutagenic
+ON1CN(Cl)CN(C1)Cl.[K+],non-mutagenic
+Cc1cc(ccc1N)/N=N/c1ccccc1C.Cl,mutagenic
+C[N+]1(C)CCOCC1.Cl,non-mutagenic
+Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C(O)[C@H]4[C@H]([C@@H]3[C@H]3[C@@H]([C@@H]1C(=C1[C@@]43C(=O)c3c(C1=O)c(O)cc(c3)C)O)O)O)C2=O,non-mutagenic
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C.Cl,mutagenic
+OC(=O)[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,mutagenic
+Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O,non-mutagenic
+C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C,non-mutagenic
+OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl,mutagenic
+On1nnc2c1cccc2.O,non-mutagenic
+ClCCN(P1(=O)OCC(=O)CO1)CCCl,mutagenic
+CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O,non-mutagenic
+Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1.Cl,non-mutagenic
+OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C,non-mutagenic
+C[n+]1c2ccccc2nc2c1cccc2.COS(=O)(=O)O,mutagenic
+NC(=N)C(/N=N/C(C(=N)N)(C)C)(C)C.Cl.Cl,mutagenic
+ClCC[N+](CCCl)(C)[O-].Cl,mutagenic
+N/N=C/1\N=NC=C2[C@@H]1C=CC=C2.Cl,mutagenic
+CCNC(=O)CC[C@@H](C(=O)O)N,non-mutagenic
+CC[C@H]1C[N@]2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.Cl.Cl,non-mutagenic
+[O-][N+](=O)c1ccc(s1)NC(=O)NCCCl,mutagenic
+CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC.Cl,non-mutagenic
+O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+],non-mutagenic
+NCCc1c[nH]c2c1cccc2.Cl,non-mutagenic
+CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O.Cl,non-mutagenic
+ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)CCCl,non-mutagenic
+OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,mutagenic
+CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC,non-mutagenic
+CNNCc1ccc(cc1)C(=O)NC(C)C.Cl,non-mutagenic
+CCOC(=O)NNc1nncc2c1cccc2.Cl,mutagenic
+O[C@@H]([C@@H](C(=O)O)O)C(=O)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,non-mutagenic
+CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,non-mutagenic
+ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC.Cl.Cl,mutagenic
+ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC.Cl.Cl,mutagenic
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.O,non-mutagenic
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(C=O)c(=O)[nH]c1=O,non-mutagenic
+O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],non-mutagenic
+C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,mutagenic
+NCC(=O)Nc1ccccc1.Cl,mutagenic
+O=c1[nH]cnc2c1cccc2,non-mutagenic
+CCC1=C(C[C@H]2NCCc3c2cc(OC)c(c3)OC)C[C@@H]2[N@@](C1)CCc1c2cc(c(c1)OC)OC,non-mutagenic
+OP(=O)(O)O.OP(=O)(O)O.CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,mutagenic
+CC(C1=CC2=CC[C@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C,non-mutagenic
+Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+],non-mutagenic
+Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O.Cl,non-mutagenic
+Nc1ccc(cc1)c1ccc(cc1)N.Cl.Cl,mutagenic
+CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+],non-mutagenic
+O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.N,non-mutagenic
+OC(=O)c1ccccc1O.[Na+],non-mutagenic
+CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl,non-mutagenic
+OS(=O)(=O)O.CNc1ccc(cc1)O.CNc1ccc(cc1)O,mutagenic
+O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],non-mutagenic
+C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,mutagenic
+CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,non-mutagenic
+CC(CCC[C@H]([C@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CCCC2)C)C,non-mutagenic
+O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@@H]3CC[C@@H]1O)C,non-mutagenic
+OCc1c(CO)cnc(c1O)C.Cl,non-mutagenic
+Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.Cl,mutagenic
+Cc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c(cc2c1cccc2)C(=O)O.[Na+].[Na+],non-mutagenic
+NNc1ccccc1.Cl,mutagenic
+CN.Cl,non-mutagenic
+O[C@H](COc1cccc(c1C)C)CNC(C)(C)C.Cl,non-mutagenic
+NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1,non-mutagenic
+Oc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl,non-mutagenic
+CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)C)C,non-mutagenic
+CNC[C@@H](c1cccc(c1)O)O.Cl,non-mutagenic
+N=c1nc[nH][nH]1,non-mutagenic
+CCn1c2ccc(cc2c2c1cccc2)N.Cl,mutagenic
+OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=N)[nH]c1=O,non-mutagenic
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Ca+2],non-mutagenic
+Nc1ccc(cc1)N.Cl.Cl,mutagenic
+OP(=O)(O)O.OP(=O)(O)O.NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,mutagenic
+COc1ccc(cc1)CN(c1ncccn1)CCN(C)C.Cl,non-mutagenic
+CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)OC(=O)C)O)[C@@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@@]2([C@]43CO4)OC[C@H]([C@H](C2)OC(=O)/C=C/c2ccccc2)C)O[C@H]([C@H]1O)C,non-mutagenic
+OS(=O)(=O)O.CCN(c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccccc1)CC,mutagenic
+CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C.Cl,non-mutagenic
+COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1OC,non-mutagenic
+OS(=O)(=O)c1cc2cc(c(c(c2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)O)N)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)S(=O)(=O)O.[Na+].[Na+],mutagenic
+OC(=O)C(Cl)(Cl)Cl.[Na+],non-mutagenic
+OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C.Br.O.O.O,non-mutagenic
+CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl,non-mutagenic
+Cc1cc(ccc1/N=N/c1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O.[Na+].[Na+],mutagenic
+COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,mutagenic
+Nc1ccc2-c3n(Cc2c1)c(=O)c1c(n3)cccc1,mutagenic
+c1ccc2c(c1)c(ccc2)C[C@H]1CO1,mutagenic
+OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N.Cl,non-mutagenic
+COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=O)C=C1N)O)C(=O)c1c(C3=O)c(O)ccc1O,mutagenic
+SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,mutagenic
+Oc1ncnc(n1)O,non-mutagenic
+OC1=CC(=O)C1=O.[Na+],non-mutagenic
+OC(=O)[C@H](O)C.[Na+],non-mutagenic
+Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N.[Na+].[Na+],non-mutagenic
+Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,mutagenic
+N/N=C/1\N=NC=C2[C@H]1C=CC=C2,mutagenic
+O[C@H]([C@H](C(=O)O)O)C(=O)O.[K+],non-mutagenic
+O[C@H]([C@H](C(=O)O)O)C(=O)O.CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,mutagenic
+Nc1ccn(c(=O)n1)[C@@H]1C=C([C@H]([C@H]1O)O)CO,non-mutagenic
diff --git a/data/Mutagenicity-Salmonella_typhimurium.json b/data/Mutagenicity-Salmonella_typhimurium.json
new file mode 100644
index 0000000..fdff200
--- /dev/null
+++ b/data/Mutagenicity-Salmonella_typhimurium.json
@@ -0,0 +1 @@
+{"species":"Salmonella typhimurium","endpoint":"Mutagenicity","source":"http://cheminformatics.org/datasets/bursi/cas_4337.zip, http://doc.ml.tu-berlin.de/toxbenchmark/Mutagenicity_N6512.csv, https://data.europa.eu/euodp/data/storage/f/2017-07-19T142131/GENOTOX data and dictionary.xls","qmrf":{"group":"QMRF 4.10. Mutagenicity","name":"OECD 471 Bacterial Reverse Mutation Test"}}
diff --git a/data/parts/cas_4337.sdf b/data/parts/cas_4337.sdf
new file mode 100644
index 0000000..997ccc6
--- /dev/null
+++ b/data/parts/cas_4337.sdf
@@ -0,0 +1,306261 @@
+1728-95-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 46                          1 V2000

+    0.9930    0.7047   -0.0023 C   0  0  0

+    0.9904   -0.6797   -0.0183 C   0  0  0

+    2.1763    1.5863    0.0260 C   0  0  0

+   -0.3265    1.0961   -0.0241 N   0  0  0

+    2.1853   -1.5556   -0.0089 C   0  0  0

+   -0.2892   -1.0865   -0.0434 N   0  0  0

+    2.3543    2.5541   -0.9657 C   0  0  0

+    3.1205    1.4608    1.0477 C   0  0  0

+   -1.0833   -0.0400   -0.0522 C   0  0  0

+    2.2885   -2.5892    0.9220 C   0  0  0

+    3.2087   -1.3534   -0.9342 C   0  0  0

+    3.4621    3.3747   -0.9327 C   0  0  0

+    4.2238    2.2885    1.0680 C   0  0  0

+   -2.5600   -0.0852   -0.0822 C   0  0  0

+    3.4035   -3.4017    0.9255 C   0  0  0

+    4.3191   -2.1728   -0.9208 C   0  0  0

+    4.3964    3.2413    0.0797 C   0  0  0

+   -3.2155   -1.0263   -0.8784 C   0  0  0

+   -3.3037    0.8097    0.6903 C   0  0  0

+    4.4181   -3.1929    0.0081 C   0  0  0

+   -4.5930   -1.0652   -0.9036 C   0  0  0

+   -4.6805    0.7643    0.6595 C   0  0  0

+   -5.3289   -0.1699   -0.1384 C   0  0  0

+   -6.6864   -0.2111   -0.1663 O   0  0  0

+   -7.1490    0.8177    0.7110 C   0  0  0

+   -0.6656    2.0327    0.0000 H   0  0  0

+    1.5090    3.0812    0.0000 H   0  0  0

+    3.3725    0.4971    0.0000 H   0  0  0

+    1.4242   -3.0844    0.0000 H   0  0  0

+    3.4264   -0.3813    0.0000 H   0  0  0

+    3.2177    4.3404    0.0000 H   0  0  0

+    5.0714    1.7651    0.0000 H   0  0  0

+    3.1925   -4.3753    0.0000 H   0  0  0

+    5.1856   -1.6814    0.0000 H   0  0  0

+    5.2043    3.8240    0.0000 H   0  0  0

+   -2.7420   -1.9027    0.0000 H   0  0  0

+   -2.8955    1.7184    0.0000 H   0  0  0

+    5.2197   -3.7842    0.0000 H   0  0  0

+   -5.0058   -1.9718    0.0000 H   0  0  0

+   -5.1568    1.6392    0.0000 H   0  0  0

+   -6.2405    1.2262    0.0000 H   0  0  0

+   -7.5575    1.7262    0.0000 H   0  0  0

+   -8.0575    0.4092    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  2  0

+  7 12  2  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  2  0

+ 11 16  1  0

+ 12 17  1  0

+ 14 18  2  0

+ 14 19  1  0

+ 15 20  1  0

+ 18 21  1  0

+ 19 22  2  0

+ 21 23  2  0

+ 23 24  1  0

+ 24 25  1  0

+  6  9  2  0

+ 13 17  2  0

+ 16 20  2  0

+ 22 23  1  0

+  4 26  1  0

+  7 27  1  0

+  8 28  1  0

+ 10 29  1  0

+ 11 30  1  0

+ 12 31  1  0

+ 13 32  1  0

+ 15 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+ 19 37  1  0

+ 20 38  1  0

+ 21 39  1  0

+ 22 40  1  0

+ 25 41  1  0

+ 25 42  1  0

+ 25 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91-08-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    1.2094   -0.1551   -0.0022 C   0  0  0

+   -0.0001   -0.8598   -0.0013 C   0  0  0

+    1.1979    1.3183   -0.0020 C   0  0  0

+    2.3609   -0.8109    0.0024 N   0  0  0

+   -1.2094   -0.1551   -0.0003 C   0  0  0

+   -0.0001   -2.3668   -0.0020 C   0  0  0

+   -0.0002    2.0035   -0.0010 C   0  0  0

+    3.4398   -0.1795    0.0016 C   0  0  0

+   -1.1978    1.3185   -0.0002 C   0  0  0

+   -2.3609   -0.8109    0.0001 N   0  0  0

+    4.4823    0.4306    0.0009 O   0  0  0

+   -3.4397   -0.1795    0.0009 C   0  0  0

+   -4.4823    0.4307    0.0018 O   0  0  0

+    2.0909    1.8410    0.0000 H   0  0  0

+   -1.0348   -2.3668    0.0000 H   0  0  0

+   -0.0001   -3.4015    0.0000 H   0  0  0

+    1.0346   -2.3668    0.0000 H   0  0  0

+   -0.0002    3.0382    0.0000 H   0  0  0

+   -2.0908    1.8412    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  1  0

+  8 11  2  0

+ 10 12  2  0

+ 12 13  2  0

+  7  9  2  0

+  3 14  1  0

+  6 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89786-04-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+    0.1612   -0.5127   -0.0845 C   0  0  1

+   -1.3114   -0.6982    0.3343 C   0  0  1

+    0.1698    1.2804   -0.5072 S   0  0  0

+    1.1089   -0.8112    1.0790 C   0  0  0

+    0.5013   -1.3703   -1.3051 C   0  0  0

+   -2.2274    0.2787   -0.2407 N   0  0  0

+   -1.7577   -2.0759   -0.0826 C   0  0  0

+   -1.6205    1.4722   -0.8579 C   0  0  1

+    0.5027    2.0326    0.6515 O   0  0  0

+    0.9050    1.4745   -1.7077 O   0  0  0

+    2.4812   -0.4789    0.6886 N   0  0  0

+   -3.0365    0.9487    0.6271 C   0  0  0

+   -2.7165   -2.2185   -1.0110 O   0  0  0

+   -1.2523   -3.0521    0.4188 O   0  0  0

+   -2.3182    2.2264    0.2696 C   0  0  0

+    3.1066    0.6996    0.9149 C   0  0  0

+    3.3012   -1.2596    0.0763 N   0  0  0

+   -3.9464    0.6468    1.3700 O   0  0  0

+    4.3491    0.5733    0.3933 C   0  0  0

+    4.4234   -0.6612   -0.1165 N   0  0  0

+   -0.9952    0.1786    0.0000 H   0  0  0

+    0.5464   -1.5545    0.0000 H   0  0  0

+    1.6199   -1.5907    0.0000 H   0  0  0

+   -0.3652   -1.7139    0.0000 H   0  0  0

+    0.8449   -2.2368    0.0000 H   0  0  0

+    1.3678   -1.0267    0.0000 H   0  0  0

+   -1.2021    2.3051    0.0000 H   0  0  0

+   -3.6385   -2.3556    0.0000 H   0  0  0

+   -1.7034    2.9270    0.0000 H   0  0  0

+   -3.0789    2.7651    0.0000 H   0  0  0

+    2.6673    1.5217    0.0000 H   0  0  0

+    5.0216    1.2187    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  2  0

+  3 10  2  0

+  4 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  2  0

+  8 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+ 12 18  2  0

+ 16 19  2  0

+ 17 20  2  0

+  6  8  1  0

+ 12 15  1  0

+ 19 20  1  0

+  2 21  1  0

+  4 22  1  0

+  4 23  1  0

+  5 24  1  0

+  5 25  1  0

+  5 26  1  0

+  8 27  1  0

+ 13 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2439-35-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+    1.6883   -0.0980    0.0613 C   0  0  0

+    0.3962    0.0818    0.4005 O   0  0  0

+    2.6228    1.0354    0.1004 C   0  0  0

+    2.0817   -1.1986   -0.2719 O   0  0  0

+   -0.5271   -1.0382    0.3618 C   0  0  0

+    3.8985    0.8579   -0.2344 C   0  0  0

+   -1.9185   -0.5670    0.7895 C   0  0  0

+   -2.3833    0.4826   -0.1272 N   0  0  0

+   -2.5682   -0.1536   -1.4383 C   0  0  0

+   -3.7166    0.8884    0.3369 C   0  0  0

+    2.2676    1.9471    0.0000 H   0  0  0

+   -0.9505   -1.9203    0.0000 H   0  0  0

+    0.2974   -1.5649    0.0000 H   0  0  0

+    4.2663   -0.0488    0.0000 H   0  0  0

+    4.4998    1.6297    0.0000 H   0  0  0

+   -2.8830   -0.7316    0.0000 H   0  0  0

+   -1.9954   -1.5424    0.0000 H   0  0  0

+   -3.5077    0.1195    0.0000 H   0  0  0

+   -2.8413   -1.0931    0.0000 H   0  0  0

+   -1.6287   -0.4267    0.0000 H   0  0  0

+   -3.4317    1.8244    0.0000 H   0  0  0

+   -4.6526    1.1733    0.0000 H   0  0  0

+   -4.0015   -0.0476    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  1  0

+  7  8  1  0

+  8  9  1  0

+  8 10  1  0

+  3 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95-94-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -1.1979    0.6922    0.0026 C   0  0  0

+   -1.1979   -0.6922    0.0010 C   0  0  0

+    0.0002    1.3839    0.0028 C   0  0  0

+   -2.7013    1.5602   -0.0027 Cl  0  0  0

+    0.0002   -1.3839   -0.0006 C   0  0  0

+   -2.7013   -1.5602    0.0014 Cl  0  0  0

+    1.1978    0.6924    0.0013 C   0  0  0

+    1.1978   -0.6924   -0.0004 C   0  0  0

+    2.7013    1.5604    0.0009 Cl  0  0  0

+    2.7013   -1.5604   -0.0018 Cl  0  0  0

+    0.0002    2.4223    0.0000 H   0  0  0

+    0.0002   -2.4223    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  8 10  1  0

+  7  8  1  0

+  3 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+120314-14-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.0162   -0.8420   -0.2140 C   0  0  0

+   -1.2620   -0.3133    0.0305 C   0  0  0

+    0.9060    0.3113   -0.4144 C   0  0  0

+    0.2070   -2.2221   -0.2297 C   0  0  0

+   -1.1473    1.0699   -0.0199 N   0  0  0

+   -2.3255   -1.1733    0.2597 C   0  0  0

+    0.1604    1.4152   -0.2877 C   0  0  0

+    2.3831    0.2597   -0.7085 C   0  0  0

+   -0.8637   -3.0621   -0.0044 C   0  0  0

+   -2.1159    1.9036    0.1560 N   0  0  0

+   -2.1224   -2.5391    0.2464 C   0  0  0

+    3.1655    0.2700    0.6063 C   0  0  0

+   -1.9075    3.1019    0.0906 O   0  0  0

+    4.5662    0.2211    0.3275 O   0  0  0

+    1.1580   -2.6065    0.0000 H   0  0  0

+   -3.2813   -0.8008    0.0000 H   0  0  0

+    0.5211    2.3755    0.0000 H   0  0  0

+    1.8535   -0.6188    0.0000 H   0  0  0

+    2.8934   -0.6301    0.0000 H   0  0  0

+   -0.7249   -4.0785    0.0000 H   0  0  0

+   -2.9313   -3.1699    0.0000 H   0  0  0

+    3.6951    1.1485    0.0000 H   0  0  0

+    2.6551    1.1598    0.0000 H   0  0  0

+    5.5914    0.1853    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  1  0

+ 10 13  2  0

+ 12 14  1  0

+  5  7  1  0

+  9 11  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-42-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -2.3227   -0.1670    0.0877 C   0  0  0

+   -3.5568    0.5728    0.0018 C   0  0  0

+   -1.0196    0.5151    0.1363 C   0  0  0

+   -2.4176   -1.5428    0.1283 C   0  0  0

+   -4.6985   -0.1418   -0.0368 C   0  0  0

+    0.1161   -0.2062    0.2165 N   0  0  0

+   -0.9675    1.7300    0.1040 O   0  0  0

+   -4.1243   -1.8254    0.0525 S   0  0  0

+   -6.0912    0.3525   -0.1234 N   0  3  0

+    1.3575    0.4321    0.1298 C   0  0  0

+   -7.0175   -0.4381   -0.1487 O   0  0  0

+   -6.3109    1.5496   -0.1694 O   0  5  0

+    2.5243   -0.3196    0.0769 C   0  0  0

+    1.4258    1.8186    0.0907 C   0  0  0

+    3.7491    0.3142   -0.0086 C   0  0  0

+    2.6533    2.4464    0.0052 C   0  0  0

+    3.8135    1.6963   -0.0416 C   0  0  0

+    5.3386   -0.7077   -0.0801 Br  0  0  0

+   -3.5668    1.6105    0.0000 H   0  0  0

+   -1.6497   -2.2408    0.0000 H   0  0  0

+    0.0689   -1.2428    0.0000 H   0  0  0

+    2.4751   -1.3561    0.0000 H   0  0  0

+    0.5542    2.3817    0.0000 H   0  0  0

+    2.7058    3.4828    0.0000 H   0  0  0

+    4.7362    2.1710    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 15 18  1  0

+  5  8  1  0

+ 16 17  2  0

+  2 19  1  0

+  4 20  1  0

+  6 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+119-41-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 42                          1 V2000

+    0.7711   -0.0680   -0.0126 C   0  0  0

+    0.6596   -1.4676   -0.0791 C   0  0  0

+    1.9914    0.5074    0.0154 O   0  0  0

+   -0.3806    0.7037    0.0292 C   0  0  0

+    1.8970   -2.2693   -0.1170 C   0  0  0

+   -0.5969   -2.0722   -0.1076 C   0  0  0

+    3.1241   -0.2116   -0.0182 C   0  0  0

+   -1.6216    0.0883    0.0051 C   0  0  0

+    3.1269   -1.5696   -0.0836 C   0  0  0

+    1.8619   -3.4875   -0.1754 O   0  0  0

+   -1.7225   -1.2987   -0.0705 C   0  0  0

+    4.4177    0.5000    0.0158 C   0  0  0

+   -2.7486    0.8440    0.0465 O   0  0  0

+    5.4798   -0.0110    0.7646 C   0  0  0

+    4.5862    1.6842   -0.7055 C   0  0  0

+   -3.8541   -0.0606    0.0077 C   0  0  0

+    6.6856    0.6586    0.7915 C   0  0  0

+    5.7971    2.3432   -0.6696 C   0  0  0

+   -5.1429    0.7191    0.0510 C   0  0  0

+    6.8439    1.8339    0.0789 C   0  0  0

+   -6.3193    0.0732    0.0251 O   0  0  0

+   -5.1174    1.9257    0.1091 O   0  0  0

+   -7.5611    0.8245    0.0668 C   0  0  0

+   -8.7448   -0.1441    0.0254 C   0  0  0

+   -0.3134    1.7357    0.0000 H   0  0  0

+   -0.6762   -3.1033    0.0000 H   0  0  0

+    4.0214   -2.0886    0.0000 H   0  0  0

+   -2.6546   -1.7467    0.0000 H   0  0  0

+    5.5100   -1.0448    0.0000 H   0  0  0

+    3.7367    2.2740    0.0000 H   0  0  0

+   -4.4863   -0.8790    0.0000 H   0  0  0

+   -3.1126   -0.7816    0.0000 H   0  0  0

+    7.5398    0.0756    0.0000 H   0  0  0

+    5.7735    3.3771    0.0000 H   0  0  0

+    7.7554    2.3225    0.0000 H   0  0  0

+   -6.9289    1.6429    0.0000 H   0  0  0

+   -8.3026    1.5455    0.0000 H   0  0  0

+   -9.3997    0.6563    0.0000 H   0  0  0

+   -9.5452   -0.7990    0.0000 H   0  0  0

+   -8.0899   -0.9445    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  2  0

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+  7 12  1  0

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+ 12 14  2  0

+ 12 15  1  0

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+ 14 17  1  0

+ 15 18  2  0

+ 16 19  1  0

+ 17 20  2  0

+ 19 21  1  0

+ 19 22  2  0

+ 21 23  1  0

+ 23 24  1  0

+  7  9  2  0

+  8 11  2  0

+ 18 20  1  0

+  4 25  1  0

+  6 26  1  0

+  9 27  1  0

+ 11 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 20 35  1  0

+ 23 36  1  0

+ 23 37  1  0

+ 24 38  1  0

+ 24 39  1  0

+ 24 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+614-00-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.2205    0.1139   -0.0010 C   0  0  0

+   -1.1629    0.3028   -0.0002 N   0  0  0

+    1.0734    1.2114    0.0003 C   0  0  0

+    0.7478   -1.1716    0.0027 C   0  0  0

+   -1.9530   -0.7168   -0.0014 N   0  0  0

+   -1.7170    1.6590    0.0020 C   0  0  0

+    2.4408    1.0208   -0.0005 C   0  0  0

+    2.1167   -1.3546    0.0019 C   0  0  0

+   -3.1598   -0.5521   -0.0007 O   0  0  0

+    2.9622   -0.2604   -0.0027 C   0  0  0

+    0.6830    2.1724    0.0000 H   0  0  0

+    0.1141   -1.9928    0.0000 H   0  0  0

+   -0.7568    2.0513    0.0000 H   0  0  0

+   -2.1093    2.6192    0.0000 H   0  0  0

+   -2.6772    1.2667    0.0000 H   0  0  0

+    3.0779    1.8393    0.0000 H   0  0  0

+    2.5111   -2.3140    0.0000 H   0  0  0

+    3.9899   -0.4007    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  7 10  1  0

+  8 10  2  0

+  3 11  1  0

+  4 12  1  0

+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+77996-03-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 45                          1 V2000

+    0.3943   -0.0503   -0.0533 C   0  0  0

+   -0.9803   -0.0260    0.0944 C   0  0  0

+    1.0605    1.1964   -0.0717 C   0  0  0

+    1.0947   -1.2274   -0.1835 N   0  0  0

+   -1.6963    1.1703    0.2128 C   0  0  0

+   -1.9767   -1.1510    0.1729 C   0  0  0

+    2.5246    1.2021   -0.2161 C   0  0  0

+    0.3456    2.3959    0.0480 C   0  0  0

+    2.4672   -1.2733   -0.0349 C   0  0  0

+    0.3669   -2.4623   -0.4865 C   0  0  0

+   -3.0190    0.9401    0.3341 O   0  0  0

+   -1.0325    2.4039    0.1918 C   0  0  0

+   -3.2301   -0.4291    0.7293 C   0  0  0

+    3.2223   -0.0876   -0.0457 C   0  0  0

+    3.1347    2.2265   -0.4659 O   0  0  0

+    1.0173    3.5744    0.0230 O   0  0  0

+    3.1177   -2.4935    0.1266 C   0  0  0

+   -4.4813   -0.9728    0.0366 C   0  0  0

+    4.6088   -0.1384    0.1025 C   0  0  0

+    4.4874   -2.5292    0.2719 C   0  0  0

+   -5.8342   -0.3872    0.4460 C   0  0  0

+   -5.2160   -0.0825   -0.8058 O   0  0  0

+   -4.4335   -2.4508   -0.3560 C   0  0  0

+    5.2321   -1.3559    0.2639 C   0  0  0

+   -2.5552   -2.0150    0.0000 H   0  0  0

+   -1.1536   -1.7864    0.0000 H   0  0  0

+   -0.5289   -1.9344    0.0000 H   0  0  0

+   -0.1610   -3.3581    0.0000 H   0  0  0

+    1.2627   -2.9902    0.0000 H   0  0  0

+   -1.5632    3.2981    0.0000 H   0  0  0

+   -3.2886   -1.4673    0.0000 H   0  0  0

+    1.5322    4.4778    0.0000 H   0  0  0

+    2.5711   -3.3780    0.0000 H   0  0  0

+    5.1674    0.7386    0.0000 H   0  0  0

+    4.9764   -3.4469    0.0000 H   0  0  0

+   -6.4983    0.4129    0.0000 H   0  0  0

+   -6.4579   -1.2192    0.0000 H   0  0  0

+   -5.4728   -2.4844    0.0000 H   0  0  0

+   -4.3999   -3.4901    0.0000 H   0  0  0

+   -3.3942   -2.4172    0.0000 H   0  0  0

+    6.2708   -1.4039    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

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+  6 13  1  0

+  7 14  1  0

+  7 15  2  0

+  8 16  1  0

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+ 13 18  1  0

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+ 19 24  2  0

+  8 12  2  0

+  9 14  2  0

+ 11 13  1  0

+ 20 24  1  0

+ 21 22  1  0

+  6 25  1  0

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+ 10 27  1  0

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+ 10 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+ 23 38  1  0

+ 23 39  1  0

+ 23 40  1  0

+ 24 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+123-01-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 48                          1 V2000

+    5.0094   -0.3759   -0.0078 C   0  0  0

+    5.6036   -0.0475    1.1966 C   0  0  0

+    5.6064   -0.0030   -1.1973 C   0  0  0

+    3.7141   -1.1458   -0.0238 C   0  0  0

+    6.7946    0.6536    1.2111 C   0  0  0

+    6.7978    0.6984   -1.1828 C   0  0  0

+    2.5386   -0.1667   -0.0035 C   0  0  0

+    7.3918    1.0266    0.0213 C   0  0  0

+    1.2234   -0.9484   -0.0197 C   0  0  0

+    0.0479    0.0307    0.0006 C   0  0  0

+   -1.2672   -0.7510   -0.0156 C   0  0  0

+   -2.4427    0.2282    0.0047 C   0  0  0

+   -3.7579   -0.5535   -0.0115 C   0  0  0

+   -4.9334    0.4256    0.0088 C   0  0  0

+   -6.2485   -0.3561   -0.0074 C   0  0  0

+   -7.4240    0.6230    0.0128 C   0  0  0

+   -8.7392   -0.1587   -0.0034 C   0  0  0

+   -9.9147    0.8205    0.0169 C   0  0  0

+    6.1722   -1.0441    0.0000 H   0  0  0

+    5.0114    0.9780    0.0000 H   0  0  0

+    2.8848   -1.9387    0.0000 H   0  0  0

+    4.4081   -2.0595    0.0000 H   0  0  0

+    7.3896   -0.3275    0.0000 H   0  0  0

+    6.2292    1.6950    0.0000 H   0  0  0

+    3.3679    0.6262    0.0000 H   0  0  0

+    1.8446    0.7470    0.0000 H   0  0  0

+    8.3809    1.6082    0.0000 H   0  0  0

+    0.3941   -1.7413    0.0000 H   0  0  0

+    1.9174   -1.8621    0.0000 H   0  0  0

+    0.8772    0.8236    0.0000 H   0  0  0

+   -0.6461    0.9444    0.0000 H   0  0  0

+   -2.0965   -1.5439    0.0000 H   0  0  0

+   -0.5732   -1.6647    0.0000 H   0  0  0

+   -1.6133    1.0211    0.0000 H   0  0  0

+   -3.1367    1.1419    0.0000 H   0  0  0

+   -4.5872   -1.3464    0.0000 H   0  0  0

+   -3.0639   -1.4672    0.0000 H   0  0  0

+   -4.1041    1.2185    0.0000 H   0  0  0

+   -5.6274    1.3393    0.0000 H   0  0  0

+   -7.0778   -1.1490    0.0000 H   0  0  0

+   -5.5545   -1.2698    0.0000 H   0  0  0

+   -6.5947    1.4159    0.0000 H   0  0  0

+   -8.1180    1.5367    0.0000 H   0  0  0

+   -9.5686   -0.9516    0.0000 H   0  0  0

+   -8.0452   -1.0724    0.0000 H   0  0  0

+   -9.1803    1.7021    0.0000 H   0  0  0

+  -10.7963    1.5549    0.0000 H   0  0  0

+  -10.6491   -0.0611    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+ 17 18  1  0

+  6  8  2  0

+  2 19  1  0

+  3 20  1  0

+  4 21  1  0

+  4 22  1  0

+  5 23  1  0

+  6 24  1  0

+  7 25  1  0

+  7 26  1  0

+  8 27  1  0

+  9 28  1  0

+  9 29  1  0

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+ 16 43  1  0

+ 17 44  1  0

+ 17 45  1  0

+ 18 46  1  0

+ 18 47  1  0

+ 18 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+53478-38-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 46                          1 V2000

+    2.1134    0.0362   -0.7507 C   0  0  0

+    2.5117   -1.2683   -0.3955 C   0  0  0

+    2.8791    1.1126   -0.2601 C   0  0  0

+    1.0156    0.2515   -1.5555 N   0  0  0

+    3.6518   -1.4489    0.4308 C   0  0  0

+    1.7959   -2.3899   -0.8473 C   0  0  0

+    4.0067    0.8493    0.5616 C   0  0  0

+    2.5415    2.4404   -0.5726 C   0  0  0

+   -0.2512    0.4114   -0.9827 C   0  0  0

+    4.3458   -0.4008    0.8721 N   0  0  0

+    4.0392   -2.7591    0.7786 C   0  0  0

+    2.2023   -3.6381   -0.4887 C   0  0  0

+    4.7641    1.9356    1.0457 C   0  0  0

+    3.2982    3.4608   -0.0849 C   0  0  0

+   -1.3580    0.6285   -1.7940 C   0  0  0

+   -0.4030    0.3475    0.3963 C   0  0  0

+    3.3224   -3.8200    0.3222 C   0  0  0

+    4.4072    3.2065    0.7219 C   0  0  0

+   -2.6075    0.7858   -1.2290 C   0  0  0

+   -1.6530    0.5049    0.9613 C   0  0  0

+   -2.7585    0.7271    0.1506 C   0  0  0

+   -4.0250    0.8870    0.7232 N   0  0  0

+   -5.2427   -0.1709    0.3485 S   0  0  0

+   -4.6916   -1.7220    1.1107 C   0  0  0

+   -6.3601    0.3802    1.0317 O   0  0  0

+   -5.1803   -0.2334   -1.0698 O   0  0  0

+    1.1670    1.1922    0.0000 H   0  0  0

+    0.8508   -2.2696    0.0000 H   0  0  0

+    1.6067    2.6246    0.0000 H   0  0  0

+    4.9808   -2.9046    0.0000 H   0  0  0

+    1.5823   -4.3616    0.0000 H   0  0  0

+    5.7035    1.7767    0.0000 H   0  0  0

+    2.9682    4.3546    0.0000 H   0  0  0

+   -1.2067    1.5692    0.0000 H   0  0  0

+   -0.2733   -0.5964    0.0000 H   0  0  0

+    3.7003   -4.6946    0.0000 H   0  0  0

+    5.0644    3.8963    0.0000 H   0  0  0

+   -2.7242    1.7314    0.0000 H   0  0  0

+   -1.8065   -0.4354    0.0000 H   0  0  0

+   -4.3019    1.7987    0.0000 H   0  0  0

+   -5.5894   -2.0410    0.0000 H   0  0  0

+   -4.3726   -2.6198    0.0000 H   0  0  0

+   -3.7938   -1.4030    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+  9 16  2  0

+ 11 17  2  0

+ 13 18  2  0

+ 15 19  2  0

+ 16 20  1  0

+ 19 21  1  0

+ 21 22  1  0

+ 22 23  1  0

+ 23 24  1  0

+ 23 25  2  0

+ 23 26  2  0

+  7 10  2  0

+ 12 17  1  0

+ 14 18  1  0

+ 20 21  2  0

+  4 27  1  0

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+  8 29  1  0

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+ 19 38  1  0

+ 20 39  1  0

+ 22 40  1  0

+ 24 41  1  0

+ 24 42  1  0

+ 24 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1836-75-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    1.2481    0.9392    0.8230 C   0  0  0

+    0.1853    1.7219    1.1476 O   0  0  0

+    1.6565    0.8350   -0.4998 C   0  0  0

+    1.9299    0.2479    1.8138 C   0  0  0

+   -0.9322    1.0270    0.8087 C   0  0  0

+    2.7378    0.0382   -0.8272 C   0  0  0

+    0.8099    1.7039   -1.7415 Cl  0  0  0

+    3.0098   -0.5471    1.4821 C   0  0  0

+   -2.1787    1.6298    0.8968 C   0  0  0

+   -0.8281   -0.2849    0.3684 C   0  0  0

+    3.4122   -0.6546    0.1624 C   0  0  0

+   -3.3133    0.9212    0.5511 C   0  0  0

+   -1.9655   -0.9888    0.0241 C   0  0  0

+    4.7694   -1.6550   -0.2512 Cl  0  0  0

+   -3.2072   -0.3874    0.1178 C   0  0  0

+   -4.4245   -1.1443   -0.2514 N   0  3  0

+   -4.3323   -2.2972   -0.6333 O   0  0  0

+   -5.5183   -0.6142   -0.1733 O   0  5  0

+    1.2839   -0.4984    0.0000 H   0  0  0

+    3.3864    0.7822    0.0000 H   0  0  0

+    2.5824   -1.4368    0.0000 H   0  0  0

+   -2.2319    2.6154    0.0000 H   0  0  0

+    0.0525   -0.7308    0.0000 H   0  0  0

+   -4.1952    1.3645    0.0000 H   0  0  0

+   -1.9146   -1.9745    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  6 11  2  0

+  9 12  1  0

+ 10 13  2  0

+ 11 14  1  0

+ 12 15  2  0

+ 15 16  1  0

+ 16 17  2  0

+ 16 18  1  0

+  8 11  1  0

+ 13 15  1  0

+  4 19  1  0

+  6 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+329-71-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.5145    0.1292   -0.0097 C   0  0  0

+   -0.7644   -1.0255    0.0986 C   0  0  0

+   -0.8856    1.3554   -0.1250 C   0  0  0

+   -2.9927    0.0536   -0.0085 N   0  3  0

+    0.6213   -0.9545    0.0917 C   0  0  0

+    0.4949    1.4289   -0.1321 C   0  0  0

+   -3.6547    1.0715   -0.1039 O   0  0  0

+   -3.5472   -1.0266    0.0880 O   0  5  0

+    1.2497    0.2767   -0.0241 C   0  0  0

+    1.3615   -2.0892    0.1985 O   0  0  0

+    2.7278    0.3560   -0.0323 N   0  3  0

+    3.2945    1.2271    0.6030 O   0  0  0

+    3.3773   -0.4498   -0.6744 O   0  5  0

+   -1.2339   -1.9457    0.0000 H   0  0  0

+   -1.4475    2.2223    0.0000 H   0  0  0

+    0.9617    2.3505    0.0000 H   0  0  0

+    1.9259   -2.9544    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  3  6  2  0

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+ 11 12  2  0

+ 11 13  1  0

+  6  9  1  0

+  2 14  1  0

+  3 15  1  0

+  6 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-64-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+    1.0729   -0.2299   -0.8280 C   0  0  0

+   -0.2382   -0.5501   -0.1575 C   0  0  0

+    2.1214    0.1033    0.2353 C   0  0  0

+   -1.3116    0.2252   -0.3779 O   0  0  0

+   -0.3232   -1.5046    0.5784 O   0  0  0

+    3.5202   -0.0147   -0.3733 C   0  0  0

+    1.9025    1.5319    0.7373 C   0  0  0

+   -2.5749   -0.0833    0.2681 C   0  0  0

+   -3.6260    0.9473   -0.1490 C   0  0  0

+    0.8138   -1.1985    0.0000 H   0  0  0

+    1.7981   -0.9223    0.0000 H   0  0  0

+    2.2332   -0.8931    0.0000 H   0  0  0

+    3.4359   -1.0138    0.0000 H   0  0  0

+    4.5193   -0.0990    0.0000 H   0  0  0

+    3.6045    0.9844    0.0000 H   0  0  0

+    2.8936    1.6838    0.0000 H   0  0  0

+    1.7506    2.5230    0.0000 H   0  0  0

+    0.9114    1.3800    0.0000 H   0  0  0

+   -3.3967   -0.6577    0.0000 H   0  0  0

+   -2.1617   -0.9969    0.0000 H   0  0  0

+   -2.9240    1.6632    0.0000 H   0  0  0

+   -4.3419    1.6493    0.0000 H   0  0  0

+   -4.3280    0.2314    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

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+  1 10  1  0

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+  6 13  1  0

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+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146177-59-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.4502   -0.7688   -0.0017 C   0  0  0

+   -1.0091   -0.8344   -0.0008 C   0  0  0

+    1.0661    0.4855   -0.0013 C   0  0  0

+    1.4297   -1.7015    0.0026 N   0  0  0

+   -1.7450    0.3769    0.0002 C   0  0  0

+   -1.6530   -2.0005   -0.0016 N   0  0  0

+    0.2961    1.6513   -0.0003 C   0  0  0

+    2.4289    0.2435   -0.0018 N   0  0  0

+    2.5998   -1.1093   -0.0002 C   0  0  0

+   -1.0601    1.6068    0.0010 C   0  0  0

+   -3.0814    0.3325    0.0010 N   0  0  0

+   -2.9686   -2.0192   -0.0012 C   0  0  0

+    0.9882    2.9900    0.0000 C   0  0  0

+    3.4905    1.2532   -0.0017 C   0  0  0

+    3.8182   -1.7565    0.0028 N   0  0  0

+   -1.8449    2.8933    0.0016 C   0  0  0

+   -3.6955   -0.8298    0.0007 C   0  0  0

+   -3.4699   -2.9282    0.0000 H   0  0  0

+    1.9103    2.5133    0.0000 H   0  0  0

+    1.4649    3.9121    0.0000 H   0  0  0

+    0.0661    3.4667    0.0000 H   0  0  0

+    4.2059    0.5010    0.0000 H   0  0  0

+    4.2427    1.9686    0.0000 H   0  0  0

+    2.7751    2.0054    0.0000 H   0  0  0

+    3.8549   -2.7939    0.0000 H   0  0  0

+    4.6983   -1.2060    0.0000 H   0  0  0

+   -0.9587    3.4339    0.0000 H   0  0  0

+   -2.3855    3.7795    0.0000 H   0  0  0

+   -2.7311    2.3527    0.0000 H   0  0  0

+   -4.7331   -0.8622    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  7 10  2  0

+  8  9  1  0

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+ 15 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106264-79-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+    1.2014   -0.1676   -0.0036 C   0  0  0

+    0.0001   -0.8613   -0.0027 C   0  0  0

+    1.2011    1.2266   -0.0021 C   0  0  0

+    2.7275   -1.0483    0.0009 S   0  0  0

+   -1.2015   -0.1674   -0.0004 C   0  0  0

+    0.0001    1.9198    0.0002 C   0  0  0

+    2.4161    1.9284   -0.0025 N   0  0  0

+    2.1073   -2.7530    0.0055 C   0  0  0

+   -1.2012    1.2264    0.0010 C   0  0  0

+   -2.7275   -1.0482    0.0001 S   0  0  0

+    0.0001    3.4268    0.0017 C   0  0  0

+   -2.4161    1.9281    0.0033 N   0  0  0

+   -2.1074   -2.7529   -0.0029 C   0  0  0

+    0.0001   -1.9135    0.0000 H   0  0  0

+    3.3275    1.4025    0.0000 H   0  0  0

+    2.4159    2.9806    0.0000 H   0  0  0

+    1.1185   -2.3932    0.0000 H   0  0  0

+    1.7475   -3.7418    0.0000 H   0  0  0

+    3.0961   -3.1128    0.0000 H   0  0  0

+    1.0523    3.4268    0.0000 H   0  0  0

+    0.0001    4.4790    0.0000 H   0  0  0

+   -1.0521    3.4268    0.0000 H   0  0  0

+   -2.4159    2.9803    0.0000 H   0  0  0

+   -3.3275    1.4021    0.0000 H   0  0  0

+   -3.0962   -3.1126    0.0000 H   0  0  0

+   -1.7477   -3.7417    0.0000 H   0  0  0

+   -1.1186   -2.3932    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  6  2  0

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+  4  8  1  0

+  5  9  2  0

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+  6  9  1  0

+  2 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88488-97-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+   -0.4255    0.5937   -0.0036 C   0  0  0

+   -0.6825   -0.7995   -0.0029 C   0  0  0

+    0.9661    1.0837   -0.0022 C   0  0  0

+   -1.4742    1.4982    0.0001 C   0  0  0

+    0.4437   -1.7528   -0.0007 C   0  0  0

+   -1.9853   -1.2687   -0.0039 C   0  0  0

+    2.0343    0.1701   -0.0005 C   0  0  0

+    1.2276    2.4552   -0.0031 C   0  0  0

+   -2.7954    1.0338    0.0043 C   0  0  0

+    1.7669   -1.2797    0.0007 C   0  0  0

+    0.2025   -3.1274    0.0004 C   0  0  0

+   -3.0534   -0.3625   -0.0058 C   0  0  0

+    3.3466    0.6432    0.0004 C   0  0  0

+    2.5277    2.9071   -0.0022 C   0  0  0

+   -3.8779    1.9341    0.0088 C   0  0  0

+    2.8248   -2.1903    0.0033 C   0  0  0

+    1.2601   -4.0101    0.0030 C   0  0  0

+   -4.3864   -0.8155   -0.0063 C   0  0  0

+    3.5875    2.0048   -0.0004 C   0  0  0

+   -5.1514    1.4571    0.0132 C   0  0  0

+    2.5662   -3.5433    0.0045 C   0  0  0

+   -5.4049    0.0855   -0.0076 C   0  0  0

+    4.8661    2.4646    0.0005 O   0  0  0

+   -1.2798    2.5267    0.0000 H   0  0  0

+   -2.1716   -2.2987    0.0000 H   0  0  0

+    0.4354    3.1393    0.0000 H   0  0  0

+   -0.7805   -3.4871    0.0000 H   0  0  0

+    4.1472   -0.0311    0.0000 H   0  0  0

+    2.7206    3.9359    0.0000 H   0  0  0

+   -3.7032    2.9661    0.0000 H   0  0  0

+    3.8131   -1.8456    0.0000 H   0  0  0

+    1.0767   -5.0406    0.0000 H   0  0  0

+   -4.5926   -1.8417    0.0000 H   0  0  0

+   -5.9536    2.1295    0.0000 H   0  0  0

+    3.3612   -4.2241    0.0000 H   0  0  0

+   -6.3945   -0.2555    0.0000 H   0  0  0

+    5.8510    2.8188    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  2  0

+ 12 18  1  0

+ 13 19  2  0

+ 15 20  2  0

+ 16 21  2  0

+ 18 22  2  0

+ 19 23  1  0

+  7 10  1  0

+  9 12  2  0

+ 14 19  1  0

+ 17 21  1  0

+ 20 22  1  0

+  4 24  1  0

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+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+61203-01-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    1.6947   -0.2675   -0.0016 C   0  0  0

+    0.5343    0.6242    0.0001 C   0  0  0

+    3.0873    0.3083   -0.0014 C   0  0  0

+    1.5355   -1.4702    0.0019 O   0  0  0

+    0.7095    1.9478    0.0018 C   0  0  0

+   -1.2132   -0.0983   -0.0002 Br  0  0  0

+    3.5067   -0.7060    0.0000 H   0  0  0

+    4.1016    0.7277    0.0000 H   0  0  0

+    2.6679    1.3226    0.0000 H   0  0  0

+    1.7238    2.3671    0.0000 H   0  0  0

+   -0.1608    2.6166    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  5 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112-24-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+    0.6456   -0.4103    0.0000 C   0  0  0

+   -0.6456    0.4103    0.0000 C   0  0  0

+    1.8018    0.4960    0.0000 N   0  0  0

+   -1.8018   -0.4960    0.0000 N   0  0  0

+    3.0020   -0.3510    0.0000 C   0  0  0

+   -3.0020    0.3510    0.0000 C   0  0  0

+    4.2504    0.5336    0.0000 C   0  0  0

+   -4.2504   -0.5336    0.0000 C   0  0  0

+    5.4507   -0.3133    0.0000 N   0  0  0

+   -5.4507    0.3133    0.0000 N   0  0  0

+   -0.0467   -1.2674    0.0000 H   0  0  0

+    1.4190   -1.1951    0.0000 H   0  0  0

+    0.0467    1.2674    0.0000 H   0  0  0

+   -1.4190    1.1951    0.0000 H   0  0  0

+    1.7741    1.5975    0.0000 H   0  0  0

+   -1.7741   -1.5975    0.0000 H   0  0  0

+    2.2690   -1.1736    0.0000 H   0  0  0

+    3.7365   -1.1722    0.0000 H   0  0  0

+   -2.2690    1.1736    0.0000 H   0  0  0

+   -3.7365    1.1722    0.0000 H   0  0  0

+    4.9833    1.3563    0.0000 H   0  0  0

+    3.5158    1.3548    0.0000 H   0  0  0

+   -4.9833   -1.3563    0.0000 H   0  0  0

+   -3.5158   -1.3548    0.0000 H   0  0  0

+    5.3507   -1.4106    0.0000 H   0  0  0

+    6.4509    0.1488    0.0000 H   0  0  0

+   -5.3507    1.4106    0.0000 H   0  0  0

+   -6.4509   -0.1488    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  8 10  1  0

+  1 11  1  0

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+  4 16  1  0

+  5 17  1  0

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+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

+  8 23  1  0

+  8 24  1  0

+  9 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2849-98-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+    1.8090   -0.3825   -0.0013 C   0  0  0

+    0.6256    0.2631   -0.0003 O   0  0  0

+    3.0635    0.3828   -0.0004 C   0  0  0

+    1.8383   -1.5975    0.0022 O   0  0  0

+   -0.6139   -0.4931   -0.0011 C   0  0  0

+    3.0270    1.8894    0.0015 C   0  0  0

+    4.2317   -0.2546   -0.0014 C   0  0  0

+   -1.8005    0.4728    0.0002 C   0  0  0

+   -3.1067   -0.3240   -0.0006 C   0  0  0

+   -4.2933    0.6418    0.0007 C   0  0  0

+   -5.5994   -0.1550   -0.0001 C   0  0  0

+   -1.4119   -1.2736    0.0000 H   0  0  0

+    0.0714   -1.3742    0.0000 H   0  0  0

+    4.1429    1.9164    0.0000 H   0  0  0

+    3.0000    3.0053    0.0000 H   0  0  0

+    1.9111    1.8624    0.0000 H   0  0  0

+    4.2586   -1.3705    0.0000 H   0  0  0

+    5.1846    0.3267    0.0000 H   0  0  0

+   -1.0025    1.2533    0.0000 H   0  0  0

+   -2.4858    1.3539    0.0000 H   0  0  0

+   -3.9047   -1.1045    0.0000 H   0  0  0

+   -2.4214   -1.2051    0.0000 H   0  0  0

+   -3.4953    1.4223    0.0000 H   0  0  0

+   -4.9786    1.5229    0.0000 H   0  0  0

+   -6.1807    0.7979    0.0000 H   0  0  0

+   -6.5523   -0.7363    0.0000 H   0  0  0

+   -5.0181   -1.1079    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  2  0

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+  6  3  1  0

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+  8  5  1  0

+  9  8  1  0

+ 10  9  1  0

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+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16423-19-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+    0.0393    0.5275    0.0814 C   0  0  1

+   -0.3422   -0.9453   -0.0808 C   0  0  1

+    1.4082    0.7729   -0.5563 C   0  0  2

+   -1.0086    1.4045   -0.6070 C   0  0  0

+    0.0957    0.8547    1.4712 O   0  0  0

+    0.7057   -1.8223    0.6076 C   0  0  0

+   -1.7111   -1.1907    0.5569 C   0  0  0

+   -0.4026   -1.2957   -1.5689 C   0  0  0

+    2.4561   -0.1041    0.1320 C   0  0  0

+    1.7897    2.2457   -0.3942 C   0  0  0

+   -2.3775    1.1591    0.0308 C   0  0  0

+    2.0746   -1.5768   -0.0301 C   0  0  0

+   -2.7590   -0.3137   -0.1314 C   0  0  0

+    1.1403   -0.2352    0.0000 H   0  0  0

+   -0.1731    2.0289    0.0000 H   0  0  0

+   -1.4240    2.3613    0.0000 H   0  0  0

+    0.2729    1.8826    0.0000 H   0  0  0

+   -0.1298   -2.4467    0.0000 H   0  0  0

+    1.1211   -2.7791    0.0000 H   0  0  0

+   -2.5466   -1.8151    0.0000 H   0  0  0

+   -1.2957   -2.1475    0.0000 H   0  0  0

+   -1.4305   -1.1185    0.0000 H   0  0  0

+   -0.5798   -2.3236    0.0000 H   0  0  0

+    0.6253   -1.4729    0.0000 H   0  0  0

+    3.4163   -0.5115    0.0000 H   0  0  0

+    3.0004    0.7856    0.0000 H   0  0  0

+    2.7994    1.9842    0.0000 H   0  0  0

+    2.0512    3.2554    0.0000 H   0  0  0

+    0.7800    2.5072    0.0000 H   0  0  0

+   -2.4127    2.2015    0.0000 H   0  0  0

+   -3.4143    1.2734    0.0000 H   0  0  0

+    2.1099   -2.6192    0.0000 H   0  0  0

+    3.1114   -1.6911    0.0000 H   0  0  0

+   -3.7192    0.0937    0.0000 H   0  0  0

+   -3.3033   -1.2034    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 11 31  1  0

+ 12 32  1  0

+ 12 33  1  0

+ 13 34  1  0

+ 13 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97-90-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+    2.6930   -0.2673   -0.1628 C   0  0  0

+    1.4108   -0.4809    0.1942 O   0  0  0

+    3.3973    0.9325    0.3102 C   0  0  0

+    3.2681   -1.0696   -0.8718 O   0  0  0

+    0.7149   -1.6664   -0.2732 C   0  0  0

+    2.6861    1.9242    1.1944 C   0  0  0

+    4.6632    1.1434   -0.0422 C   0  0  0

+   -0.7147   -1.6667    0.2719 C   0  0  0

+   -1.4109   -0.4812   -0.1951 O   0  0  0

+   -2.6932   -0.2680    0.1620 C   0  0  0

+   -3.3978    0.9318   -0.3106 C   0  0  0

+   -3.2665   -1.0682    0.8748 O   0  0  0

+   -2.6869    1.9240   -1.1944 C   0  0  0

+   -4.6637    1.1422    0.0419 C   0  0  0

+    0.5434   -2.6261    0.0000 H   0  0  0

+    1.6294   -2.0042    0.0000 H   0  0  0

+    3.4783    2.4924    0.0000 H   0  0  0

+    2.1179    2.7164    0.0000 H   0  0  0

+    1.8939    1.3560    0.0000 H   0  0  0

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+    5.0053    2.0563    0.0000 H   0  0  0

+   -1.6291   -2.0047    0.0000 H   0  0  0

+   -0.5429   -2.6263    0.0000 H   0  0  0

+   -1.8944    1.3562    0.0000 H   0  0  0

+   -2.1191    2.7165    0.0000 H   0  0  0

+   -3.4794    2.4918    0.0000 H   0  0  0

+   -5.0061    2.0550    0.0000 H   0  0  0

+   -5.2830    0.3893    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  5  8  1  0

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+  8 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50438-75-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+   -1.6038    0.0001    0.0295 C   0  0  0

+   -0.9156   -1.2021    0.1358 C   0  0  0

+   -0.9158    1.2021    0.1333 C   0  0  0

+   -2.9837   -0.0002   -0.1869 N   0  0  0

+    0.4495   -1.1982    0.3441 C   0  0  0

+    0.4496    1.1987    0.3416 C   0  0  0

+   -3.7078    1.2684   -0.2987 C   0  0  0

+   -3.7069   -1.2690   -0.3021 C   0  0  0

+    1.1315    0.0005    0.4469 C   0  0  0

+    2.6213    0.0008    0.6743 C   0  0  0

+    3.3430   -0.0006   -0.6748 C   0  0  0

+    4.7557   -0.0004   -0.4593 O   0  0  0

+   -1.4344   -2.0998    0.0000 H   0  0  0

+   -1.4348    2.0997    0.0000 H   0  0  0

+    0.9720   -2.0937    0.0000 H   0  0  0

+    0.9719    2.0944    0.0000 H   0  0  0

+   -2.8073    1.7824    0.0000 H   0  0  0

+   -4.2218    2.1689    0.0000 H   0  0  0

+   -4.6083    0.7544    0.0000 H   0  0  0

+   -4.6077   -0.7556    0.0000 H   0  0  0

+   -4.2203   -2.1698    0.0000 H   0  0  0

+   -2.8061   -1.7824    0.0000 H   0  0  0

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+    2.1033    0.8990    0.0000 H   0  0  0

+    2.8235   -0.8979    0.0000 H   0  0  0

+    3.8609   -0.8988    0.0000 H   0  0  0

+    5.7925   -0.0003    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  8 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+126983-60-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.6345   -0.2313   -0.0015 C   0  0  0

+   -0.7632   -0.3130   -0.0013 C   0  0  0

+    1.2442    1.0321    0.0000 C   0  0  0

+    1.4686   -1.4493    0.0029 C   0  0  0

+   -1.4919    0.8978    0.0003 C   0  0  0

+   -1.6526   -1.3571   -0.0025 N   0  0  0

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+    2.9313   -1.3364    0.0026 C   0  0  0

+    0.9432   -2.5462    0.0064 O   0  0  0

+   -2.9128    0.5212    0.0002 C   0  0  0

+   -0.8051    2.1074    0.0021 C   0  0  0

+   -2.9479   -0.8864   -0.0016 C   0  0  0

+    3.5294   -0.1276   -0.0019 C   0  0  0

+    3.2739    2.1978    0.0006 O   0  0  0

+   -4.1092    1.2304    0.0010 C   0  0  0

+   -4.1943   -1.5093   -0.0025 C   0  0  0

+    4.8807   -0.0495   -0.0025 O   0  0  0

+   -5.2612    0.5903    0.0000 N   0  0  0

+   -5.3310   -0.7299   -0.0016 C   0  0  0

+    5.3720   -1.3914   -0.0041 C   0  0  0

+   -1.3861   -2.3657    0.0000 H   0  0  0

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+  1  2  1  0

+  1  3  2  0

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+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  2  0

+ 11 16  1  0

+ 13 17  1  0

+ 14 18  1  0

+ 16 19  2  0

+ 17 20  2  0

+ 18 21  1  0

+  8 12  2  0

+  9 14  2  0

+ 11 13  2  0

+ 19 20  1  0

+  6 22  1  0

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+ 12 24  1  0

+ 16 25  1  0

+ 17 26  1  0

+ 20 27  1  0

+ 21 28  1  0

+ 21 29  1  0

+ 21 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89-98-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    0.4274    0.5159    0.0020 C   0  0  0

+   -0.4399   -0.5829    0.0001 C   0  0  0

+    1.8106    0.3054    0.0021 C   0  0  0

+   -0.1124    1.8840   -0.0023 C   0  0  0

+    0.0759   -1.8639   -0.0016 C   0  0  0

+   -2.1582   -0.3360    0.0005 Cl  0  0  0

+    2.3086   -0.9796    0.0004 C   0  0  0

+    0.6420    2.8334   -0.0006 O   0  0  0

+    1.4447   -2.0618   -0.0014 C   0  0  0

+    2.4604    1.1155    0.0000 H   0  0  0

+   -1.1396    2.0370    0.0000 H   0  0  0

+   -0.5656   -2.6806    0.0000 H   0  0  0

+    3.3352   -1.1368    0.0000 H   0  0  0

+    1.8268   -3.0275    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  7  9  1  0

+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  7 13  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+82-62-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.1578   -0.9136   -0.0025 C   0  0  0

+   -1.2229   -0.7878   -0.0018 C   0  0  0

+    0.9542    0.2170   -0.0014 C   0  0  0

+    0.7791   -2.2571    0.0016 N   0  3  0

+   -1.8034    0.4734    0.0001 C   0  0  0

+   -2.0074   -1.8981   -0.0025 O   0  0  0

+    0.3735    1.4738    0.0000 C   0  0  0

+    2.6832    0.0602   -0.0023 Cl  0  0  0

+    1.0338   -2.8136   -1.0514 O   0  0  0

+    1.0356   -2.8062    1.0582 O   0  5  0

+   -1.0043    1.6012    0.0012 C   0  0  0

+   -3.5320    0.6339    0.0004 Cl  0  0  0

+    1.3752    2.8917    0.0008 Cl  0  0  0

+   -2.6066   -2.7461    0.0000 H   0  0  0

+   -1.4382    2.5446    0.0000 H   0  0  0

+  1  2  2  0

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+  5 12  1  0

+  7 13  1  0

+  7 11  1  0

+  6 14  1  0

+ 11 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97606-15-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 23                          1 V2000

+    0.7613   -2.0826   -0.3388 C   0  0  0

+   -0.7613   -2.0826   -0.3387 C   0  0  0

+    1.4979   -0.7558   -0.1800 C   0  0  0

+    0.0002   -2.3420    0.8905 N   0  0  0

+   -1.4979   -0.7559   -0.1794 C   0  0  0

+    0.7591    0.4190   -0.0391 C   0  0  0

+    2.8668   -0.6724   -0.1698 C   0  0  0

+   -0.7591    0.4189   -0.0386 C   0  0  0

+   -2.8668   -0.6725   -0.1696 C   0  0  0

+    1.4647    1.6043    0.1032 C   0  0  0

+    3.1589    1.0690    0.0392 S   0  0  0

+   -1.4647    1.6043    0.1033 C   0  0  0

+   -3.1589    1.0690    0.0390 S   0  0  0

+    1.4600   -2.9185    0.0000 H   0  0  0

+   -1.4599   -2.9186    0.0000 H   0  0  0

+    0.0003   -3.4315    0.0000 H   0  0  0

+    3.5955   -1.4823    0.0000 H   0  0  0

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+  2 15  1  0

+  4 16  1  0

+  7 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91-53-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -0.6003    0.7999    0.3483 C   0  0  0

+   -0.3745   -0.5691    0.1345 C   0  0  0

+    0.4644    1.6801    0.3915 C   0  0  0

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+   -2.9837    0.8617   -1.6653 C   0  0  0

+    3.2550   -0.5961   -0.1648 O   0  0  0

+    4.1133    0.5423   -0.0693 C   0  0  0

+    5.5671    0.1017   -0.2514 C   0  0  0

+    0.2890    2.7038    0.0000 H   0  0  0

+   -2.0706    2.2619    0.0000 H   0  0  0

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+   -4.0655    1.8630    0.0000 H   0  0  0

+   -5.3403    1.1334    0.0000 H   0  0  0

+   -4.6107   -0.1414    0.0000 H   0  0  0

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+    5.2659   -0.8923    0.0000 H   0  0  0

+    6.5611   -0.1995    0.0000 H   0  0  0

+    5.8683    1.0957    0.0000 H   0  0  0

+  1  2  2  0

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+  7  9  1  0

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+ 15 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+117-81-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 66 66                          1 V2000

+    0.7448   -2.2612   -0.1230 C   0  0  0

+   -0.6455   -2.0949    0.0219 C   0  0  0

+    1.5661   -1.1805   -0.7091 C   0  0  0

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+   -2.6073   -0.6457   -0.1860 O   0  0  0

+   -0.6413    0.0188   -0.9725 O   0  0  0

+   -0.7966   -4.2933    0.9798 C   0  0  0

+    3.3363    0.4686   -0.5496 C   0  0  0

+   -3.2437    0.5879   -0.6122 C   0  0  0

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+ 28 65  1  0

+ 28 66  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1928-43-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 43                          1 V2000

+    2.4131   -0.2786    0.0042 C   0  0  0

+    3.6000   -0.9991    0.0010 C   0  0  0

+    2.4414    1.1008   -0.1335 C   0  0  0

+    1.2246   -0.9252    0.1365 O   0  0  0

+    4.8067   -0.3399   -0.1393 C   0  0  0

+    3.5683   -2.7263    0.1726 Cl  0  0  0

+    3.6501    1.7560   -0.2736 C   0  0  0

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+    6.3486    1.8628   -0.4527 Cl  0  0  0

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+   -3.5594   -0.4608    0.3794 C   0  0  0

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+ 21 42  1  0

+ 21 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+129927-33-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 68 67                          1 V2000

+   -1.8184    2.4716   -0.5785 C   0  0  0

+   -3.0870    3.0980   -0.0595 C   0  0  0

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+   -2.1495    1.1910   -1.3007 C   0  0  0

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+   -1.6163   -1.6535   -1.7507 C   0  0  0

+   -4.1146   -2.7724    0.3819 C   0  0  0

+   -4.7536   -3.7096    1.3200 C   0  0  0

+   -4.9606   -5.0030    0.6551 N   0  0  0

+   -5.5979   -5.8869    1.6403 C   0  0  0

+   -5.9471   -4.7772   -0.4098 C   0  0  0

+   -4.6930   -7.0920    1.9048 C   0  0  0

+   -5.4513   -5.4168   -1.7082 C   0  0  0

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+   -3.9898   -6.5640    0.0000 H   0  0  0

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+   -4.9126   -6.1118    0.0000 H   0  0  0

+   -4.7563   -4.8781    0.0000 H   0  0  0

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+ 28 63  1  0

+ 28 64  1  0

+ 28 65  1  0

+ 29 66  1  0

+ 29 67  1  0

+ 30 68  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4513-36-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+   -0.2616   -0.2836    0.0000 O   0  0  0

+   -1.5417    0.1388    0.0000 C   0  0  0

+    0.8219    0.6831    0.0000 C   0  0  0

+   -2.6382   -0.8395    0.0000 C   0  0  0

+   -1.7890    1.3287    0.0000 O   0  0  0

+    2.1627   -0.0538    0.0000 C   0  0  0

+   -3.9020   -0.4225    0.0000 C   0  0  0

+    3.3044    0.9648    0.0000 C   0  0  0

+    2.2623   -0.9315    1.2493 C   0  0  0

+    2.2623   -0.9315   -1.2492 C   0  0  0

+    1.4059    1.5084    0.0000 H   0  0  0

+    0.0679    1.3566    0.0000 H   0  0  0

+   -2.4325   -1.8293    0.0000 H   0  0  0

+   -4.1077    0.5673    0.0000 H   0  0  0

+   -4.6564   -1.0956    0.0000 H   0  0  0

+    3.9775    0.2104    0.0000 H   0  0  0

+    4.0588    1.6379    0.0000 H   0  0  0

+    2.6313    1.7192    0.0000 H   0  0  0

+    1.2578   -1.0455    0.0000 H   0  0  0

+    2.3763   -1.9360    0.0000 H   0  0  0

+    3.2668   -0.8175    0.0000 H   0  0  0

+    1.2578   -1.0455    0.0000 H   0  0  0

+    2.3763   -1.9360    0.0000 H   0  0  0

+    3.2668   -0.8175    0.0000 H   0  0  0

+  2  1  1  0

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+  5  2  2  0

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+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+507-55-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.1350   -0.3824    0.0396 C   0  0  0

+   -1.1654    0.3824   -0.2151 C   0  0  0

+    1.3247    0.4749   -0.3970 C   0  0  0

+    0.2455   -0.6734    1.4035 F   0  0  0

+    0.1259   -1.5746   -0.6924 F   0  0  0

+   -1.1562    1.5746    0.5169 F   0  0  0

+   -1.2759    0.6734   -1.5790 F   0  0  0

+   -2.5674   -0.6279    0.2994 Cl  0  0  0

+    1.3339    1.6671    0.3351 F   0  0  0

+    2.8572   -0.4264   -0.0969 Cl  0  0  0

+    0.5304    0.8855    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5042-54-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+    0.9818   -0.3097    0.0048 C   0  0  0

+    1.8433   -1.4220    0.0031 C   0  0  0

+    1.5180    0.9831    0.0028 C   0  0  0

+   -0.3674   -0.4901    0.0027 N   0  0  0

+    3.2149   -1.2255   -0.0006 C   0  0  0

+    1.3212   -2.7114    0.0046 N   0  0  0

+    2.8713    1.1632   -0.0008 C   0  0  0

+   -1.1547    0.5317    0.0043 N   0  0  0

+    3.7291    0.0647   -0.0026 C   0  0  0

+    3.4411    2.5584   -0.0030 C   0  0  0

+   -2.5101    0.3505    0.0022 C   0  0  0

+    5.1075    0.2615   -0.0058 N   0  0  0

+   -3.3659    1.4548    0.0040 C   0  0  0

+   -3.0459   -0.9403   -0.0074 C   0  0  0

+   -4.7321    1.2642    0.0019 C   0  0  0

+   -4.4136   -1.1153   -0.0094 C   0  0  0

+   -5.2554   -0.0166   -0.0019 C   0  0  0

+    0.8842    1.8082    0.0000 H   0  0  0

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+    0.2908   -2.8554    0.0000 H   0  0  0

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+   -2.9738    2.4185    0.0000 H   0  0  0

+   -2.4143   -1.7671    0.0000 H   0  0  0

+   -5.3706    2.0856    0.0000 H   0  0  0

+   -4.8139   -2.0757    0.0000 H   0  0  0

+   -6.2867   -0.1545    0.0000 H   0  0  0

+  1  2  2  0

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+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+396-01-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -1.6741    0.8713    0.0353 C   0  0  0

+   -1.2399   -0.4761   -0.0277 C   0  0  0

+   -0.7730    1.8573    0.0847 N   0  0  0

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+    0.0611   -0.7603   -0.0378 N   0  0  0

+   -2.2243   -1.4963   -0.0785 C   0  0  0

+    0.5156    1.5670    0.0743 C   0  0  0

+   -3.8635    0.1356    0.0053 C   0  0  0

+    0.9453    0.2201    0.0113 C   0  0  0

+   -3.5009   -1.1415   -0.0646 N   0  0  0

+   -1.8616   -2.8248   -0.1412 N   0  0  0

+    1.4497    2.5847    0.1248 N   0  0  0

+   -5.2111    0.4417    0.0224 N   0  0  0

+    2.3937   -0.0920    0.0003 C   0  0  0

+    3.0143   -0.5754    1.1515 C   0  0  0

+    3.1406    0.0913   -1.1633 C   0  0  0

+    4.3637   -0.8643    1.1351 C   0  0  0

+    4.4889   -0.2010   -1.1674 C   0  0  0

+    5.1004   -0.6751   -0.0202 C   0  0  0

+   -2.5666   -3.5365    0.0000 H   0  0  0

+   -0.8927   -3.0795    0.0000 H   0  0  0

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+   -5.8917   -0.2934    0.0000 H   0  0  0

+    2.5909   -1.4833    0.0000 H   0  0  0

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+    6.0814   -0.8781    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+120-61-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -1.3870    0.1721   -0.0006 C   0  0  0

+   -2.8664    0.1721   -0.0006 C   0  0  0

+   -0.6889    1.3812    0.0004 C   0  0  0

+   -0.6892   -1.0367    0.0043 C   0  0  0

+   -3.5399   -0.9943   -0.0016 O   0  0  0

+   -3.4736    1.2238    0.0002 O   0  0  0

+    0.6889    1.3812    0.0004 C   0  0  0

+    0.6891   -1.0367    0.0043 C   0  0  0

+   -4.9919   -0.9943   -0.0016 C   0  0  0

+    1.3870    0.1721   -0.0006 C   0  0  0

+    2.8664    0.1721   -0.0006 C   0  0  0

+    3.5399   -0.9943   -0.0016 O   0  0  0

+    3.4736    1.2238    0.0002 O   0  0  0

+    4.9919   -0.9943   -0.0016 C   0  0  0

+   -1.2123    2.2878    0.0000 H   0  0  0

+   -1.2126   -1.9433    0.0000 H   0  0  0

+    1.2123    2.2878    0.0000 H   0  0  0

+    1.2125   -1.9433    0.0000 H   0  0  0

+   -4.9919    0.0525    0.0000 H   0  0  0

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+   -4.9919   -2.0411    0.0000 H   0  0  0

+    4.9919   -2.0411    0.0000 H   0  0  0

+    6.0387   -0.9943    0.0000 H   0  0  0

+    4.9919    0.0525    0.0000 H   0  0  0

+  1  2  1  0

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+  9 20  1  0

+  9 21  1  0

+ 14 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+952-23-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+   -2.4952    1.1214   -0.4350 C   0  0  0

+   -3.1262    0.0016    0.2711 C   0  0  0

+   -1.1754    1.0033   -0.8758 C   0  0  0

+   -3.2334    2.3036   -0.6517 C   0  0  0

+   -2.4552   -1.1247    0.4959 N   0  0  0

+   -4.4579    0.1458    0.7059 C   0  0  0

+   -0.5048   -0.1953   -0.6204 C   0  0  0

+   -4.5114    2.3900   -0.2067 C   0  0  0

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+    0.8289   -0.3873   -1.0357 C   0  0  0

+   -0.4991   -2.4728    0.3371 C   0  0  0

+   -6.4449    1.4581    0.8924 N   0  0  0

+    1.4529   -1.5627   -0.7732 C   0  0  0

+    0.8019   -2.6005   -0.0922 C   0  0  0

+    1.4866   -3.7881    0.1539 N   0  0  0

+   10.8047    1.4351    0.3475 Cl  0  0  0

+   -0.6352    1.8370    0.0000 H   0  0  0

+   -2.7226    3.1556    0.0000 H   0  0  0

+   -5.0026   -0.6849    0.0000 H   0  0  0

+   -4.9789    3.2666    0.0000 H   0  0  0

+    1.4003    0.4253    0.0000 H   0  0  0

+   -1.0357   -3.3088    0.0000 H   0  0  0

+   -6.8504    2.3650    0.0000 H   0  0  0

+   -7.0275    0.6535    0.0000 H   0  0  0

+    2.4457   -1.5986    0.0000 H   0  0  0

+    0.9894   -4.6481    0.0000 H   0  0  0

+    2.4800   -3.7887    0.0000 H   0  0  0

+   11.7981    1.4351    0.0000 H   0  0  0

+  1  2  1  0

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+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3807-77-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+    0.9650    0.1339    0.0142 C   0  0  0

+   -0.3632    0.5480    0.0303 C   0  0  0

+    1.8942    1.1670    0.0770 C   0  0  0

+    1.3379   -1.2198   -0.0652 C   0  0  0

+   -1.3306   -0.4077   -0.0286 C   0  0  0

+   -0.3650    2.0550    0.1150 C   0  0  0

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+    3.2156    0.8387    0.0653 C   0  0  0

+    0.3140   -2.1794   -0.1298 C   0  0  0

+    2.7090   -1.5228   -0.0751 C   0  0  0

+   -0.9842   -1.7592   -0.1020 C   0  0  0

+   -2.7571   -0.0132   -0.0143 N   0  3  0

+    3.6097   -0.4991   -0.0077 C   0  0  0

+   -3.5441   -0.5999    0.7067 O   0  0  0

+   -3.1440    0.8983   -0.7236 O   0  5  0

+   -0.5510    3.0843    0.0000 H   0  0  0

+   -1.4067    1.9610    0.0000 H   0  0  0

+    2.0675    2.9149    0.0000 H   0  0  0

+    0.7585    3.4432    0.0000 H   0  0  0

+    3.9392    1.5940    0.0000 H   0  0  0

+    0.5422   -3.2002    0.0000 H   0  0  0

+    3.0339   -2.5170    0.0000 H   0  0  0

+   -1.7464   -2.4755    0.0000 H   0  0  0

+    4.6310   -0.7249    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  1  0

+  8 13  2  0

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+  6  7  1  0

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+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+612-59-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -3.2243    0.3631   -0.0005 Cl  0  0  0

+   -1.5329   -0.0277   -0.0013 C   0  0  0

+   -0.5997    0.9709    0.0004 C   0  0  0

+   -1.1242   -1.3611    0.0021 C   0  0  0

+    0.7604    0.6087    0.0002 C   0  0  0

+    0.1436   -1.6935    0.0021 N   0  0  0

+    1.1058   -0.7654   -0.0018 C   0  0  0

+    1.7752    1.5795    0.0014 C   0  0  0

+    2.4640   -1.1285   -0.0021 C   0  0  0

+    3.0795    1.1893    0.0006 C   0  0  0

+    3.4215   -0.1617   -0.0004 C   0  0  0

+   -0.8881    1.9759    0.0000 H   0  0  0

+   -1.8482   -2.1154    0.0000 H   0  0  0

+    1.5304    2.5960    0.0000 H   0  0  0

+    2.7373   -2.1377    0.0000 H   0  0  0

+    3.8345    1.9127    0.0000 H   0  0  0

+    4.4302   -0.4369    0.0000 H   0  0  0

+  2  1  1  0

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+  5  3  1  0

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+ 11  9  2  0

+  6  7  1  0

+ 10 11  1  0

+  3 12  1  0

+  4 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13675-34-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 36                          1 V2000

+   -3.6840   -0.2556    0.0000 O   0  0  0

+   -4.9083    0.3085    0.0000 C   0  0  0

+   -2.4984    0.5827    0.0000 C   0  0  0

+   -6.1082   -0.5399    0.0000 C   0  0  0

+   -5.0198    1.5187    0.0000 O   0  0  0

+   -1.2492   -0.3007    0.0000 C   0  0  0

+   -5.9699   -2.0406    0.0000 C   0  0  0

+   -7.3169    0.0170    0.0000 C   0  0  0

+    0.0000    0.5826    0.0000 C   0  0  0

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+    3.6840   -0.2558    0.0000 O   0  0  0

+    4.9083    0.3082    0.0000 C   0  0  0

+    6.1081   -0.5403    0.0000 C   0  0  0

+    5.0199    1.5184    0.0000 O   0  0  0

+    5.9698   -2.0409    0.0000 C   0  0  0

+    7.3169    0.0166    0.0000 C   0  0  0

+   -1.7688    1.4000    0.0000 H   0  0  0

+   -3.2280    1.4000    0.0000 H   0  0  0

+   -1.9788   -1.1180    0.0000 H   0  0  0

+   -0.5196   -1.1180    0.0000 H   0  0  0

+   -7.0609   -2.1411    0.0000 H   0  0  0

+   -5.8694   -3.1316    0.0000 H   0  0  0

+   -4.8789   -1.9401    0.0000 H   0  0  0

+   -7.4174    1.1080    0.0000 H   0  0  0

+   -8.2115   -0.6155    0.0000 H   0  0  0

+    0.7296    1.3999    0.0000 H   0  0  0

+   -0.7296    1.3999    0.0000 H   0  0  0

+    0.5196   -1.1181    0.0000 H   0  0  0

+    1.9788   -1.1181    0.0000 H   0  0  0

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+    1.7689    1.3999    0.0000 H   0  0  0

+    4.8788   -1.9404    0.0000 H   0  0  0

+    5.8693   -3.1319    0.0000 H   0  0  0

+    7.0608   -2.1414    0.0000 H   0  0  0

+    8.2114   -0.6159    0.0000 H   0  0  0

+    7.4174    1.1076    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 33  1  0

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+ 16 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+71628-96-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 70 75                          1 V2000

+   -0.9770   -0.0185   -0.4594 C   0  0  0

+   -2.3046   -0.3945   -0.7088 C   0  0  0

+   -0.6530    1.3398   -0.2801 C   0  0  0

+    0.0777   -1.0449   -0.3914 C   0  0  0

+   -3.2909    0.5841   -0.7678 C   0  0  0

+   -2.5800   -1.7023   -0.9029 O   0  0  0

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+   -1.6594    2.3055   -0.3519 C   0  0  0

+    1.4768   -0.6448   -0.1330 C   0  0  0

+   -0.2021   -2.2178   -0.5469 O   0  0  0

+   -4.7308    0.1980   -1.0161 C   0  0  0

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+   -3.9575   -1.9587   -0.7962 C   0  0  0

+    1.7981    0.7129    0.0501 C   0  0  0

+    1.0206    2.9119    0.1385 O   0  0  0

+   -1.3585    3.6172   -0.1840 O   0  0  0

+    2.4822   -1.5990   -0.0683 C   0  0  0

+   -4.7655   -1.1101   -1.5875 O   0  0  0

+   -5.4490    0.1629    0.3420 C   0  0  0

+   -5.3927    1.2044   -1.9595 C   0  0  0

+   -4.4511   -2.0974    0.6309 C   0  0  0

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+   -4.6173   -0.7211    1.2823 C   0  0  0

+   -5.5243    1.4866    0.8754 O   0  0  0

+   -5.7055   -2.7817    0.6366 O   0  0  0

+    4.1228    0.0989    0.3543 C   0  0  0

+    3.4453    2.3814    0.4611 O   0  0  0

+    4.8328   -2.3246    0.2347 C   0  0  0

+   -3.2958   -0.1125    1.4851 N   0  0  0

+    5.5335    0.5644    0.6078 C   0  0  0

+    6.2388   -1.7532    0.0665 C   0  0  0

+   -3.4635    0.9305    2.5058 C   0  0  0

+   -2.4401   -1.1492    2.0776 C   0  0  0

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+ 38 67  1  0

+ 39 68  1  0

+ 39 69  1  0

+ 39 70  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4629-58-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+   -0.5355    0.5740   -0.0017 C   0  0  0

+   -1.3518   -0.4925   -0.0018 C   0  0  0

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+    1.4659   -0.9055    0.0042 C   0  0  0

+   -3.6637   -1.4110   -0.0020 C   0  0  0

+   -3.3512    0.9883    0.0040 C   0  0  0

+    3.1449    1.3046   -0.0010 C   0  0  0

+    2.8343   -1.0760    0.0047 C   0  0  0

+   -5.0292   -1.2288   -0.0016 C   0  0  0

+   -4.7173    1.1622    0.0044 C   0  0  0

+    3.6723    0.0255   -0.0006 C   0  0  0

+   -5.5611    0.0562   -0.0010 C   0  0  0

+    5.1404   -0.1659   -0.0005 N   0  3  0

+   -6.9443    0.2365   -0.0006 N   0  0  0

+    5.6079   -1.2906   -0.0001 O   0  0  0

+    5.8806    0.8014   -0.0008 O   0  5  0

+   -0.9359    1.5372    0.0000 H   0  0  0

+   -0.9514   -1.4557    0.0000 H   0  0  0

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+   -5.6650   -2.0557    0.0000 H   0  0  0

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+   -7.3447    1.1996    0.0000 H   0  0  0

+   -7.5782   -0.5918    0.0000 H   0  0  0

+  2  1  2  0

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+ 12 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142438-73-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 33                          1 V2000

+    0.6880    0.2063    0.1457 C   0  0  0

+   -0.4662   -0.7395   -0.1923 C   0  0  0

+    0.0030   -0.5522    1.1444 O   0  0  0

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+   -1.8116   -0.1162   -0.5696 C   0  0  0

+   -0.1264   -2.0580   -0.8902 C   0  0  0

+    2.8513   -0.8640    0.6651 O   0  0  0

+    2.5077    0.0051   -1.3374 O   0  0  0

+    0.6311    2.4561    1.1724 N   0  0  0

+    0.0203    2.1905   -0.9438 O   0  0  0

+   -2.9430   -1.0667   -0.1732 C   0  0  0

+   -1.9704    1.1263    0.1181 O   0  0  0

+    4.1454   -1.3888    0.2671 C   0  0  0

+   -2.9976   -1.1870    1.3511 C   0  0  0

+   -4.2746   -0.5178   -0.6894 C   0  0  0

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+   -5.1809   -0.1442    0.0000 H   0  0  0

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+  1  2  1  0

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+ 15 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+500-38-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 45                          1 V2000

+    0.7371   -1.7357    0.3469 C   0  0  0

+   -0.7544   -1.8062    0.0129 C   0  0  0

+    1.0521   -0.3841    0.9909 C   0  0  0

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+   -4.0489    1.0949    0.6190 C   0  0  0

+   -4.8476   -0.2014   -1.2404 C   0  0  0

+    5.0886    0.7145    0.1029 C   0  0  0

+    4.4386    1.2268   -2.1326 O   0  0  0

+   -5.0982    0.6615   -0.1856 C   0  0  0

+   -4.2891    1.9455    1.6526 O   0  0  0

+    6.3726    1.0636   -0.1781 O   0  0  0

+   -6.3661    1.0878    0.0596 O   0  0  0

+    1.6217   -1.7006    0.0000 H   0  0  0

+   -1.6390   -1.8413    0.0000 H   0  0  0

+    0.9629    0.4967    0.0000 H   0  0  0

+    0.1686   -0.3275    0.0000 H   0  0  0

+    0.2518   -3.1291    0.0000 H   0  0  0

+    1.3640   -3.7039    0.0000 H   0  0  0

+    1.9388   -2.5917    0.0000 H   0  0  0

+   -0.2315   -0.5958    0.0000 H   0  0  0

+   -1.0115    0.1980    0.0000 H   0  0  0

+   -1.9316   -2.9569    0.0000 H   0  0  0

+   -1.2703   -4.0200    0.0000 H   0  0  0

+   -0.2072   -3.3587    0.0000 H   0  0  0

+    2.3087    1.1734    0.0000 H   0  0  0

+    3.5258   -0.9555    0.0000 H   0  0  0

+   -2.1163    1.2667    0.0000 H   0  0  0

+   -3.5293   -1.5187    0.0000 H   0  0  0

+    5.2392   -0.4569    0.0000 H   0  0  0

+   -5.4863   -0.8144    0.0000 H   0  0  0

+    4.9747    1.9313    0.0000 H   0  0  0

+   -4.5297    2.7975    0.0000 H   0  0  0

+    7.2269    1.2959    0.0000 H   0  0  0

+   -7.2052    1.3699    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  7  9  2  0

+  7 10  1  0

+  8 11  2  0

+  8 12  1  0

+  9 13  1  0

+ 10 14  2  0

+ 11 15  1  0

+ 12 16  2  0

+ 13 17  2  0

+ 13 18  1  0

+ 15 19  2  0

+ 15 20  1  0

+ 17 21  1  0

+ 19 22  1  0

+ 14 17  1  0

+ 16 19  1  0

+  1 23  1  0

+  2 24  1  0

+  3 25  1  0

+  3 26  1  0

+  4 27  1  0

+  4 28  1  0

+  4 29  1  0

+  5 30  1  0

+  5 31  1  0

+  6 32  1  0

+  6 33  1  0

+  6 34  1  0

+  9 35  1  0

+ 10 36  1  0

+ 11 37  1  0

+ 12 38  1  0

+ 14 39  1  0

+ 16 40  1  0

+ 18 41  1  0

+ 20 42  1  0

+ 21 43  1  0

+ 22 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97-24-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    1.0725    1.0682   -0.2141 C   0  0  0

+   -0.2851    2.0348    0.3580 S   0  0  0

+    1.1937    0.7670   -1.5695 C   0  0  0

+    2.0271    0.6096    0.6830 C   0  0  0

+   -1.5577    0.8162    0.3395 C   0  0  0

+    2.2628    0.0074   -2.0140 C   0  0  0

+    0.2636    1.2178   -2.4537 O   0  0  0

+    3.0918   -0.1484    0.2311 C   0  0  0

+   -2.8816    1.1850    0.5710 C   0  0  0

+   -1.2450   -0.5127    0.0888 C   0  0  0

+    3.2078   -0.4510   -1.1143 C   0  0  0

+    4.2853   -0.7216    1.3538 Cl  0  0  0

+   -3.8780    0.2234    0.5549 C   0  0  0

+   -3.1943    2.4865    0.8125 O   0  0  0

+   -2.2458   -1.4668    0.0745 C   0  0  0

+   -3.5592   -1.0998    0.3097 C   0  0  0

+   -1.8538   -3.1286   -0.2392 Cl  0  0  0

+    2.5417    1.4814    0.0000 H   0  0  0

+    1.7469   -0.8637    0.0000 H   0  0  0

+   -0.6474    1.6593    0.0000 H   0  0  0

+   -0.2747   -0.8013    0.0000 H   0  0  0

+    3.8924   -1.1968    0.0000 H   0  0  0

+   -4.8500    0.5064    0.0000 H   0  0  0

+   -3.4308    3.4708    0.0000 H   0  0  0

+   -4.2878   -1.8026    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  1  0

+  9 13  1  0

+  9 14  1  0

+ 10 15  2  0

+ 13 16  2  0

+ 15 17  1  0

+  8 11  1  0

+ 15 16  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5634-39-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.7932    1.4257    0.5698 C   0  0  0

+    1.6181    0.2805    0.8216 O   0  0  0

+    0.8167    1.7127   -0.8386 O   0  0  0

+   -0.6425    1.1258    1.0053 C   0  0  0

+    2.1706   -0.1361   -0.4435 C   0  0  0

+    2.0602    1.1418   -1.3120 C   0  0  0

+   -1.5228    2.3480    0.7366 C   0  0  0

+   -1.3962   -0.5647   -0.1120 I   0  0  0

+    3.6448   -0.5024   -0.2603 C   0  0  0

+    3.7567   -1.5699    0.6831 O   0  0  0

+    1.7975    1.7050    0.0000 H   0  0  0

+    0.0119    0.3144    0.0000 H   0  0  0

+    1.7221   -1.0770    0.0000 H   0  0  0

+    3.0987    1.0523    0.0000 H   0  0  0

+    2.3264    2.1496    0.0000 H   0  0  0

+   -0.6770    2.9572    0.0000 H   0  0  0

+   -2.1320    3.1938    0.0000 H   0  0  0

+   -2.3686    1.7388    0.0000 H   0  0  0

+    4.6871   -0.5144    0.0000 H   0  0  0

+    3.7774    0.5315    0.0000 H   0  0  0

+    3.8654   -2.6066    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+  5  6  1  0

+  1 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+93-68-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+   -1.3210    0.1827    0.3757 C   0  0  0

+   -2.3296    0.9444   -0.1991 C   0  0  0

+   -0.0841    0.7660    0.6720 N   0  0  0

+   -1.5443   -1.1581    0.6613 C   0  0  0

+   -3.5495    0.3655   -0.4904 C   0  0  0

+   -2.0939    2.4012   -0.5044 C   0  0  0

+    1.0514    0.2147    0.1997 C   0  0  0

+   -2.7680   -1.7294    0.3729 C   0  0  0

+   -3.7667   -0.9709   -0.2102 C   0  0  0

+    2.3890    0.7628    0.6256 C   0  0  0

+    0.9967   -0.7226   -0.5682 O   0  0  0

+    3.4890   -0.0240   -0.0392 C   0  0  0

+    4.9309    0.3269    0.2231 C   0  0  0

+    3.2150   -0.9357   -0.7822 O   0  0  0

+   -0.0784    1.7796    0.0000 H   0  0  0

+   -0.7371   -1.7711    0.0000 H   0  0  0

+   -4.3598    0.9744    0.0000 H   0  0  0

+   -1.0933    2.2393    0.0000 H   0  0  0

+   -1.9320    3.4018    0.0000 H   0  0  0

+   -3.0945    2.5631    0.0000 H   0  0  0

+   -2.8756   -2.7373    0.0000 H   0  0  0

+   -4.7080   -1.3469    0.0000 H   0  0  0

+    3.1217    1.4632    0.0000 H   0  0  0

+    1.8370    1.6129    0.0000 H   0  0  0

+    5.1706   -0.6579    0.0000 H   0  0  0

+    5.9158    0.5666    0.0000 H   0  0  0

+    4.6912    1.3117    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  7 10  1  0

+  7 11  2  0

+ 10 12  1  0

+ 12 13  1  0

+ 12 14  2  0

+  8  9  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  6 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109-99-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -1.1100    0.7725    0.0737 C   0  0  0

+   -1.1099   -0.7726    0.0737 C   0  0  0

+    0.3604    1.1479   -0.2153 C   0  0  0

+    0.3604   -1.1479   -0.2153 C   0  0  0

+    1.1253    0.0000    0.2126 O   0  0  0

+   -1.2988    1.8948    0.0000 H   0  0  0

+   -2.2441    0.6777    0.0000 H   0  0  0

+   -2.2440   -0.6779    0.0000 H   0  0  0

+   -1.2986   -1.8949    0.0000 H   0  0  0

+    1.3724    1.6686    0.0000 H   0  0  0

+   -0.0433    2.2120    0.0000 H   0  0  0

+   -0.0432   -2.2120    0.0000 H   0  0  0

+    1.3724   -1.6686    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  5  1  0

+  1  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+88133-11-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 40                          1 V2000

+    0.4921    0.2579   -0.4116 C   0  0  0

+    0.3925   -1.0616   -0.0087 C   0  0  0

+    1.7503    0.8824   -0.3534 C   0  0  0

+   -0.7183    1.0065   -0.9072 C   0  0  0

+   -0.9176   -1.7528   -0.0566 C   0  0  0

+    1.4803   -1.7171    0.4253 N   0  0  0

+    2.8232    0.1590    0.0992 N   0  0  0

+    2.1878    2.0965   -0.6536 N   0  0  0

+   -1.3056    1.8392    0.2341 C   0  0  0

+   -1.3379   -2.3752   -1.2312 C   0  0  0

+   -1.7322   -1.7881    1.0747 C   0  0  0

+    2.6575   -1.1377    0.4813 C   0  0  0

+    3.9238    1.0236    0.0475 N   0  0  0

+    3.4908    2.1735   -0.4108 C   0  0  0

+   -2.4533    2.5491   -0.2359 O   0  0  0

+   -2.5587   -3.0177   -1.2697 C   0  0  0

+   -2.9506   -2.4336    1.0241 C   0  0  0

+    3.7416   -1.8527    0.9335 N   0  0  0

+   -2.9535    3.3037    0.8697 C   0  0  0

+   -3.3647   -3.0449   -0.1460 C   0  0  0

+   -4.1898    4.0915    0.4318 C   0  0  0

+   -1.6726    0.7882    0.0000 H   0  0  0

+   -0.8786    0.0408    0.0000 H   0  0  0

+   -0.3513    2.0575    0.0000 H   0  0  0

+   -1.1453    2.8049    0.0000 H   0  0  0

+   -0.6846   -3.1043    0.0000 H   0  0  0

+   -1.9888   -0.8434    0.0000 H   0  0  0

+    4.0239    2.9946    0.0000 H   0  0  0

+   -2.3079   -3.9640    0.0000 H   0  0  0

+   -3.6044   -1.7050    0.0000 H   0  0  0

+    3.6834   -2.8299    0.0000 H   0  0  0

+    4.6170   -1.4145    0.0000 H   0  0  0

+   -1.9943    3.4993    0.0000 H   0  0  0

+   -2.7752    4.2663    0.0000 H   0  0  0

+   -4.2217   -3.5182    0.0000 H   0  0  0

+   -3.6637    4.9171    0.0000 H   0  0  0

+   -5.0154    4.6176    0.0000 H   0  0  0

+   -4.7159    3.2659    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

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+ 10 16  1  0

+ 11 17  2  0

+ 12 18  1  0

+ 15 19  1  0

+ 16 20  2  0

+ 19 21  1  0

+  7 12  1  0

+ 13 14  2  0

+ 17 20  1  0

+  4 22  1  0

+  4 23  1  0

+  9 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+103942-97-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 42                          1 V2000

+   -1.1362    0.5906    0.0034 C   0  0  0

+   -2.1637    1.6356   -0.0611 C   0  0  0

+    0.2709    1.0013    0.0236 C   0  0  0

+   -1.4803   -0.6882    0.0475 N   0  0  0

+   -3.4503    1.3049   -0.0808 N   0  0  0

+   -1.7567    2.9874   -0.1009 C   0  0  0

+    0.5670    2.3537   -0.0190 C   0  0  0

+    1.3478   -0.0037    0.0874 C   0  0  0

+   -2.7683   -1.0200    0.0328 C   0  0  0

+   -3.7980    0.0234   -0.0417 C   0  0  0

+   -0.4394    3.3121   -0.0798 C   0  0  0

+    2.6367    0.3899    0.1052 N   0  0  0

+    1.0731   -1.1877    0.1239 O   0  0  0

+   -3.1736   -2.3704    0.0785 C   0  0  0

+   -5.1554   -0.3645   -0.0614 C   0  0  0

+    3.7067   -0.6087    0.1686 C   0  0  0

+   -4.4968   -2.6741    0.0620 C   0  0  0

+   -5.4762   -1.6827   -0.0207 C   0  0  0

+    5.0638    0.0979    0.1767 C   0  0  0

+    6.1368   -0.9035    0.2403 N   0  0  0

+    6.0901   -1.6530   -1.0223 C   0  0  0

+    7.4055   -0.1630    0.2449 C   0  0  0

+   -2.4758    3.7439    0.0000 H   0  0  0

+    1.5650    2.6593    0.0000 H   0  0  0

+   -0.1714    4.3209    0.0000 H   0  0  0

+    2.8719    1.4068    0.0000 H   0  0  0

+   -2.4603   -3.1324    0.0000 H   0  0  0

+   -5.9079    0.3588    0.0000 H   0  0  0

+    2.9129   -1.2864    0.0000 H   0  0  0

+    4.2903   -1.4741    0.0000 H   0  0  0

+   -4.7882   -3.6763    0.0000 H   0  0  0

+   -6.4821   -1.9614    0.0000 H   0  0  0

+    5.8576    0.7756    0.0000 H   0  0  0

+    4.4802    0.9633    0.0000 H   0  0  0

+    5.0484   -1.5881    0.0000 H   0  0  0

+    6.0252   -2.6947    0.0000 H   0  0  0

+    7.1318   -1.7179    0.0000 H   0  0  0

+    7.9316   -1.0644    0.0000 H   0  0  0

+    8.3069    0.3631    0.0000 H   0  0  0

+    6.8794    0.7384    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  8 12  1  0

+  8 13  2  0

+  9 14  1  0

+ 10 15  1  0

+ 12 16  1  0

+ 14 17  2  0

+ 15 18  2  0

+ 16 19  1  0

+ 19 20  1  0

+ 20 21  1  0

+ 20 22  1  0

+  7 11  1  0

+  9 10  1  0

+ 17 18  1  0

+  6 23  1  0

+  7 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 21 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+ 22 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+60-23-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    1.1414    0.5039    0.0000 C   0  0  0

+    0.1121   -0.6281    0.0000 C   0  0  0

+    2.4955   -0.0656    0.0000 N   0  0  0

+   -1.5601    0.0752    0.0000 S   0  0  0

+    1.7030    1.5046    0.0000 H   0  0  0

+    0.2106    1.1750    0.0000 H   0  0  0

+   -0.4495   -1.6288    0.0000 H   0  0  0

+    1.0429   -1.2992    0.0000 H   0  0  0

+    2.6391   -1.2041    0.0000 H   0  0  0

+    3.4096    0.6280    0.0000 H   0  0  0

+   -2.6178    0.5201    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  1  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+119169-78-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 66 69                          1 V2000

+    0.9220   -1.6108   -0.6457 C   0  0  1

+   -0.3824   -1.2802    0.0579 C   0  0  1

+    1.8647   -0.3910   -0.4707 C   0  0  1

+    1.7477   -2.7358   -0.0117 C   0  0  0

+   -1.0145   -0.0798   -0.6710 C   0  0  1

+   -1.3344   -2.4745   -0.0711 C   0  0  0

+    3.2279   -0.9405   -0.8799 C   0  0  2

+    1.3031    0.7185   -1.3408 C   0  0  0

+    1.8938    0.0428    0.9962 C   0  0  0

+    3.1826   -2.4494   -0.5325 C   0  0  0

+   -2.2609    0.3496    0.1112 C   0  0  2

+   -0.0581    1.1073   -0.7468 C   0  0  0

+   -2.7309   -2.0820    0.3023 C   0  0  0

+    4.3046   -0.2699   -0.0663 C   0  0  0

+   -3.1488   -0.8301    0.3780 C   0  0  0

+   -2.9954    1.4433   -0.6497 C   0  0  0

+   -1.8118    0.9297    1.4538 C   0  0  0

+    4.8656    0.8747   -0.5041 N   0  0  0

+    4.6663   -0.7601    0.9824 O   0  0  0

+   -4.5556   -0.5576    0.7395 C   0  0  0

+   -4.3610    0.9955   -1.1481 C   0  0  0

+    5.9694    1.4822    0.2436 C   0  0  0

+   -5.1726    0.3877   -0.0303 C   0  0  0

+    5.4919    1.8486    1.6502 C   0  0  0

+    7.1277    0.4874    0.3412 C   0  0  0

+    6.4413    2.7451   -0.4799 C   0  0  0

+   -6.5140    0.7794    0.2098 C   0  0  0

+   -7.0931    1.7163   -0.5697 O   0  0  0

+   -7.1427    0.2708    1.1185 O   0  0  0

+    0.3575   -2.4486    0.0000 H   0  0  0

+    0.2427   -0.4866    0.0000 H   0  0  0

+    0.8553   -3.2092    0.0000 H   0  0  0

+    2.0869   -3.6874    0.0000 H   0  0  0

+   -1.6722   -0.8466    0.0000 H   0  0  0

+   -1.7343   -3.4022    0.0000 H   0  0  0

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+    3.1402    0.0659    0.0000 H   0  0  0

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+    1.3327    1.7283    0.0000 H   0  0  0

+    2.9017   -0.0248    0.0000 H   0  0  0

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+    0.8859    0.1104    0.0000 H   0  0  0

+    3.3049   -3.4522    0.0000 H   0  0  0

+    4.1917   -2.4033    0.0000 H   0  0  0

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+   -0.9220    1.6309    0.0000 H   0  0  0

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+    4.1346    1.5719    0.0000 H   0  0  0

+   -5.1192   -1.3959    0.0000 H   0  0  0

+   -4.2621    2.0008    0.0000 H   0  0  0

+   -5.2411    1.4913    0.0000 H   0  0  0

+    6.1069    2.6500    0.0000 H   0  0  0

+    4.6905    2.4636    0.0000 H   0  0  0

+    4.8769    1.0472    0.0000 H   0  0  0

+    6.4695   -0.2789    0.0000 H   0  0  0

+    7.8940   -0.1708    0.0000 H   0  0  0

+    7.7859    1.2537    0.0000 H   0  0  0

+    7.3876    2.3915    0.0000 H   0  0  0

+    6.7949    3.6914    0.0000 H   0  0  0

+    5.4950    3.0987    0.0000 H   0  0  0

+   -7.6242    2.5756    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 20 23  2  0

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+ 22 25  1  0

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+ 23 27  1  0

+ 27 28  1  0

+ 27 29  2  0

+  7 10  1  0

+  8 12  1  0

+ 13 15  2  0

+ 21 23  1  0

+  1 30  1  0

+  2 31  1  0

+  4 32  1  0

+  4 33  1  0

+  5 34  1  0

+  6 35  1  0

+  6 36  1  0

+  7 37  1  0

+  8 38  1  0

+  8 39  1  0

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+ 10 43  1  0

+ 10 44  1  0

+ 12 45  1  0

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+ 16 48  1  0

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+ 24 57  1  0

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+ 25 61  1  0

+ 25 62  1  0

+ 26 63  1  0

+ 26 64  1  0

+ 26 65  1  0

+ 28 66  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+92-88-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.7418   -0.0002   -0.0018 C   0  0  0

+   -0.7418    0.0000   -0.0016 C   0  0  0

+    1.4401    1.1340   -0.4116 C   0  0  0

+    1.4401   -1.1330    0.4135 C   0  0  0

+   -1.4402   -1.1342   -0.4113 C   0  0  0

+   -1.4399    1.1328    0.4139 C   0  0  0

+    2.8194    1.1310   -0.4103 C   0  0  0

+    2.8190   -1.1300    0.4127 C   0  0  0

+   -2.8195   -1.1310   -0.4101 C   0  0  0

+   -2.8189    1.1300    0.4129 C   0  0  0

+    3.5119   -0.0003   -0.0012 C   0  0  0

+   -3.5119    0.0004   -0.0013 C   0  0  0

+    4.8708   -0.0005   -0.0014 O   0  0  0

+   -4.8708    0.0008   -0.0016 O   0  0  0

+    0.9538    2.0066    0.0000 H   0  0  0

+    0.9541   -2.0058    0.0000 H   0  0  0

+   -0.9540   -2.0069    0.0000 H   0  0  0

+   -0.9538    2.0055    0.0000 H   0  0  0

+    3.3087    2.0020    0.0000 H   0  0  0

+    3.3079   -2.0012    0.0000 H   0  0  0

+   -3.3089   -2.0019    0.0000 H   0  0  0

+   -3.3077    2.0012    0.0000 H   0  0  0

+    5.8698   -0.0006    0.0000 H   0  0  0

+   -5.8698    0.0011    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+ 11 13  1  0

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+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5742-19-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 36                          1 V2000

+   -5.1331   -0.2241    0.0524 C   0  0  0

+   -6.0627    0.7408   -0.3101 C   0  0  0

+   -3.8889    0.1594    0.5305 C   0  0  0

+   -5.4438   -1.5432   -0.0556 O   0  0  0

+   -5.7464    2.0816   -0.1940 C   0  0  0

+   -7.6212    0.2644   -0.9084 Cl  0  0  0

+   -3.5769    1.5003    0.6450 C   0  0  0

+   -4.2990   -2.2748    0.3873 C   0  0  0

+   -4.5046    2.4612    0.2832 C   0  0  0

+   -4.5794   -3.7524    0.2920 C   0  0  0

+   -4.1093    4.1454    0.4278 Cl  0  0  0

+   -3.6400   -4.6388    0.6577 O   0  0  0

+   -5.6498   -4.1393   -0.1135 O   0  0  0

+   11.7590    0.0474   -0.1155 N   0  0  0

+   10.7752    1.0686   -0.4993 C   0  0  0

+   12.9558    0.7653    0.3428 C   0  0  0

+    9.4965    0.3861   -0.9893 C   0  0  0

+   14.0273   -0.2439    0.7603 C   0  0  0

+    8.9582   -0.4245    0.0571 O   0  0  0

+   14.3653   -1.0691   -0.3563 O   0  0  0

+   -3.1435   -0.5353    0.0000 H   0  0  0

+   -6.4899    2.7783    0.0000 H   0  0  0

+   -2.5948    1.7717    0.0000 H   0  0  0

+   -3.3300   -2.5901    0.0000 H   0  0  0

+   -3.8635   -1.3536    0.0000 H   0  0  0

+   -2.8989   -5.3381    0.0000 H   0  0  0

+   11.6250   -0.9627    0.0000 H   0  0  0

+   11.5710    1.7050    0.0000 H   0  0  0

+   10.2147    1.9196    0.0000 H   0  0  0

+   13.7194    1.4400    0.0000 H   0  0  0

+   12.3539    1.5875    0.0000 H   0  0  0

+    9.3629    1.3963    0.0000 H   0  0  0

+    8.5038    0.6158    0.0000 H   0  0  0

+   15.0462   -0.2364    0.0000 H   0  0  0

+   14.3996    0.7046    0.0000 H   0  0  0

+    8.3945   -1.2733    0.0000 H   0  0  0

+   14.7515   -2.0120    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  8 10  1  0

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+ 14 16  1  0

+ 15 17  1  0

+ 16 18  1  0

+ 17 19  1  0

+ 18 20  1  0

+  7  9  1  0

+  3 21  1  0

+  5 22  1  0

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+ 17 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 20 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106-38-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -2.7659   -0.0001    0.0017 C   0  0  0

+   -2.0750   -1.1972    0.0013 C   0  0  0

+   -2.0748    1.1974    0.0014 C   0  0  0

+   -4.2729   -0.0001   -0.0037 C   0  0  0

+   -0.6926   -1.1977    0.0005 C   0  0  0

+   -0.6928    1.1979    0.0006 C   0  0  0

+   -0.0009   -0.0001    0.0002 C   0  0  0

+    1.8901    0.0000   -0.0003 Br  0  0  0

+   -2.5938   -2.0952    0.0000 H   0  0  0

+   -2.5936    2.0954    0.0000 H   0  0  0

+   -4.2729    1.0370    0.0000 H   0  0  0

+   -5.3100   -0.0001    0.0000 H   0  0  0

+   -4.2729   -1.0372    0.0000 H   0  0  0

+   -0.1743   -2.0960    0.0000 H   0  0  0

+   -0.1745    2.0962    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  5  7  2  0

+  7  8  1  0

+  6  7  1  0

+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4985-70-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -2.7290   -1.8800    0.0004 Cl  0  0  0

+   -2.1746   -0.2349    0.0014 C   0  0  0

+   -0.7912    0.0493    0.0007 C   0  0  0

+   -3.0688    0.7885   -0.0030 C   0  0  0

+   -0.3601    1.4511    0.0011 C   0  0  0

+    0.1537   -0.9750    0.0003 C   0  0  0

+   -2.6577    2.1211   -0.0028 C   0  0  0

+    0.9974    1.7673    0.0009 C   0  0  0

+   -1.3436    2.4632    0.0020 C   0  0  0

+    1.5109   -0.6588    0.0001 C   0  0  0

+    1.9421    0.7431    0.0004 C   0  0  0

+    2.4950   -1.6709   -0.0007 C   0  0  0

+    3.3249    1.0273    0.0001 C   0  0  0

+    3.8084   -1.3280   -0.0013 C   0  0  0

+    4.2186    0.0057   -0.0005 C   0  0  0

+   -4.0919    0.5710    0.0000 H   0  0  0

+   -0.1538   -1.9747    0.0000 H   0  0  0

+   -3.3806    2.8770    0.0000 H   0  0  0

+    1.3049    2.7670    0.0000 H   0  0  0

+   -1.0621    3.4705    0.0000 H   0  0  0

+    2.2140   -2.6784    0.0000 H   0  0  0

+    3.6586    2.0186    0.0000 H   0  0  0

+    4.5319   -2.0833    0.0000 H   0  0  0

+    5.2415    0.2239    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  2  0

+  8  5  1  0

+  9  5  2  0

+ 10  6  2  0

+ 11  8  2  0

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+ 15 13  2  0

+  7  9  1  0

+ 10 11  1  0

+ 14 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+482-27-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.0371   -2.6327    0.4172 O   0  0  0

+   -0.1479   -3.2473   -0.8681 C   0  0  0

+    0.2282   -1.3148    0.2016 C   0  0  0

+   -0.8149   -0.4109    0.0812 C   0  0  0

+    1.5471   -0.8783    0.1084 C   0  0  0

+   -0.5424    0.9558   -0.1418 C   0  0  0

+   -2.0982   -0.8304    0.1759 O   0  0  0

+    1.8216    0.4831   -0.1138 C   0  0  0

+    2.7339   -1.5156    0.1891 O   0  0  0

+    0.7809    1.4021   -0.2426 C   0  0  0

+   -1.6603    1.8919   -0.2661 C   0  0  0

+   -3.1256    0.0254    0.0624 C   0  0  0

+    3.2865    0.5871   -0.1565 C   0  0  0

+    3.7542   -0.6529    0.0331 C   0  0  0

+    1.0478    2.7156   -0.4571 O   0  0  0

+   -2.9235    1.4020   -0.1607 C   0  0  0

+   -4.2635   -0.3992    0.1546 O   0  0  0

+    1.2830    3.3038    0.8238 C   0  0  0

+   -1.1462   -3.0673    0.0000 H   0  0  0

+   -0.3279   -4.2456    0.0000 H   0  0  0

+    0.8504   -3.4273    0.0000 H   0  0  0

+   -1.4951    2.8927    0.0000 H   0  0  0

+    3.8336    1.4413    0.0000 H   0  0  0

+    4.7360   -0.9079    0.0000 H   0  0  0

+   -3.7165    2.0345    0.0000 H   0  0  0

+    2.2249    2.9272    0.0000 H   0  0  0

+    1.6596    4.2457    0.0000 H   0  0  0

+    0.3411    3.6804    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  4  1  0

+  8  5  2  0

+  9  5  1  0

+ 10  6  2  0

+ 11  6  1  0

+ 12  7  1  0

+ 13  8  1  0

+ 14  9  1  0

+ 15 10  1  0

+ 16 11  2  0

+ 17 12  2  0

+ 18 15  1  0

+  8 10  1  0

+ 13 14  2  0

+ 12 16  1  0

+  2 19  1  0

+  2 20  1  0

+  2 21  1  0

+ 11 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+ 18 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+86-73-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+    0.7419   -0.4129   -0.0014 C   0  0  0

+   -0.7420   -0.4131   -0.0008 C   0  0  0

+    1.2055    0.8996   -0.0006 C   0  0  0

+    1.6608   -1.4641    0.0027 C   0  0  0

+   -1.2057    0.8998    0.0003 C   0  0  0

+   -1.6605   -1.4640   -0.0013 C   0  0  0

+   -0.0001    1.8074    0.0006 C   0  0  0

+    2.5600    1.1582   -0.0005 C   0  0  0

+    3.0137   -1.1961    0.0010 C   0  0  0

+   -2.5598    1.1582    0.0011 C   0  0  0

+   -3.0138   -1.1960   -0.0006 C   0  0  0

+    3.4649    0.1117   -0.0012 C   0  0  0

+   -3.4650    0.1114    0.0006 C   0  0  0

+    1.3260   -2.4465    0.0000 H   0  0  0

+   -1.3256   -2.4464    0.0000 H   0  0  0

+    0.6988    2.5747    0.0000 H   0  0  0

+   -0.6989    2.5748    0.0000 H   0  0  0

+    2.9008    2.1386    0.0000 H   0  0  0

+    3.6958   -1.9784    0.0000 H   0  0  0

+   -2.9007    2.1386    0.0000 H   0  0  0

+   -3.6958   -1.9784    0.0000 H   0  0  0

+    4.4841    0.3081    0.0000 H   0  0  0

+   -4.4842    0.3078    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

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+  5  7  1  0

+  9 12  1  0

+ 11 13  2  0

+  4 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+17924-92-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 46                          1 V2000

+    1.5122    1.0214    0.0699 C   0  0  0

+    1.5240   -0.3858   -0.0489 C   0  0  0

+    2.7116    1.7218    0.0744 C   0  0  0

+    0.2215    1.7239    0.1812 C   0  0  0

+    2.7469   -1.0606   -0.1653 C   0  0  0

+    0.2519   -1.1162   -0.0476 C   0  0  0

+    3.9152    1.0397   -0.0409 C   0  0  0

+    0.1580    3.0411    0.3018 C   0  0  0

+    3.9314   -0.3440   -0.1607 C   0  0  0

+    2.7699   -2.4118   -0.2819 O   0  0  0

+    0.2125   -2.4556   -0.1657 O   0  0  0

+   -0.7890   -0.4978    0.0622 O   0  0  0

+    5.0840    1.7296   -0.0368 O   0  0  0

+   -1.1910    3.7106    0.4092 C   0  0  0

+   -1.0740   -3.1349   -0.1495 C   0  0  2

+   -2.2359    2.8542   -0.3101 C   0  0  0

+   -2.0852   -2.2793    0.6176 C   0  0  0

+   -0.9256   -4.4917    0.5417 C   0  0  0

+   -2.8453    1.8532    0.6727 C   0  0  0

+   -2.8572   -1.3943   -0.3624 C   0  0  0

+   -3.7497    0.9014   -0.0661 C   0  0  0

+   -3.8654   -0.5352    0.4021 C   0  0  0

+   -4.3827    1.2896   -1.0185 O   0  0  0

+    2.7050    2.7426    0.0000 H   0  0  0

+   -0.6432    1.1814    0.0000 H   0  0  0

+    1.0123    3.5998    0.0000 H   0  0  0

+    4.8235   -0.8401    0.0000 H   0  0  0

+    2.7873   -3.4324    0.0000 H   0  0  0

+    5.9631    2.2485    0.0000 H   0  0  0

+   -0.6131    4.5520    0.0000 H   0  0  0

+   -1.9427    4.4012    0.0000 H   0  0  0

+   -1.9753   -3.6142    0.0000 H   0  0  0

+   -2.5135    3.8365    0.0000 H   0  0  0

+   -3.2473    2.9923    0.0000 H   0  0  0

+   -3.0757   -2.5260    0.0000 H   0  0  0

+   -2.3170   -3.2734    0.0000 H   0  0  0

+   -1.9403   -4.6027    0.0000 H   0  0  0

+   -0.8146   -5.5064    0.0000 H   0  0  0

+    0.0891   -4.3807    0.0000 H   0  0  0

+   -2.4873    0.8972    0.0000 H   0  0  0

+   -1.8290    1.7571    0.0000 H   0  0  0

+   -1.8664   -1.1487    0.0000 H   0  0  0

+   -2.6231   -0.4007    0.0000 H   0  0  0

+   -4.8439   -0.2445    0.0000 H   0  0  0

+   -4.3523   -1.4324    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  6 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  1  0

+ 11 15  1  0

+ 14 16  1  0

+ 15 17  1  0

+ 15 18  1  0

+ 16 19  1  0

+ 17 20  1  0

+ 19 21  1  0

+ 20 22  1  0

+ 21 23  2  0

+  7  9  1  0

+ 21 22  1  0

+  3 24  1  0

+  4 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+ 18 39  1  0

+ 19 40  1  0

+ 19 41  1  0

+ 20 42  1  0

+ 20 43  1  0

+ 22 44  1  0

+ 22 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95-64-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.7651    0.7740    0.0019 C   0  0  0

+   -1.1695   -0.5482    0.0007 C   0  0  0

+    0.5804    1.0863    0.0015 C   0  0  0

+   -1.7935    1.8756   -0.0029 C   0  0  0

+   -0.2290   -1.5623   -0.0011 C   0  0  0

+   -2.6384   -0.8851    0.0011 C   0  0  0

+    1.5275    0.0704    0.0001 C   0  0  0

+    1.1177   -1.2571   -0.0015 C   0  0  0

+    2.8889    0.3827    0.0002 N   0  0  0

+    0.8844    2.0826    0.0000 H   0  0  0

+   -1.0321    2.5864    0.0000 H   0  0  0

+   -2.5043    2.6370    0.0000 H   0  0  0

+   -2.5549    1.1648    0.0000 H   0  0  0

+   -0.5369   -2.5574    0.0000 H   0  0  0

+   -2.8713    0.1302    0.0000 H   0  0  0

+   -3.6537   -1.1180    0.0000 H   0  0  0

+   -2.4055   -1.9004    0.0000 H   0  0  0

+    1.8255   -2.0213    0.0000 H   0  0  0

+    3.5983   -0.3801    0.0000 H   0  0  0

+    3.1948    1.3784    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  7  8  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  6 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6382-01-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 20                          1 V2000

+   -4.2319   -0.8716   -0.6228 C   0  0  1

+   -5.1488    0.0965    0.1274 C   0  0  0

+   -3.0794   -1.2626    0.2659 C   0  0  0

+   -4.9901   -2.0724   -0.9984 N   0  0  0

+   -6.3189    0.4936   -0.7749 C   0  0  0

+   -1.9492   -0.5386    0.2569 O   0  0  0

+   -3.1728   -2.2279    0.9866 O   0  0  0

+   -7.2220    1.4471   -0.0359 C   0  0  0

+   -6.9537    1.7796    1.1105 O   0  0  0

+   -8.2236    1.8888   -0.5824 O   0  0  0

+    6.6960   -0.0562    0.0868 O   0  0  0

+   15.3411    0.4263   -0.0832 K   0  3  0

+   -3.7319   -0.0913    0.0000 H   0  0  0

+   -4.2939    0.4543    0.0000 H   0  0  0

+   -5.1809    1.0227    0.0000 H   0  0  0

+   -5.9161   -2.0357    0.0000 H   0  0  0

+   -4.5589   -2.8927    0.0000 H   0  0  0

+   -7.1738    0.1357    0.0000 H   0  0  0

+   -6.2868   -0.4326    0.0000 H   0  0  0

+   -1.1688   -0.0387    0.0000 H   0  0  0

+    5.7693   -0.0562    0.0000 H   0  0  0

+    7.6227   -0.0562    0.0000 H   0  0  0

+   -9.0715    2.2627    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  5  8  1  0

+  8  9  2  0

+  8 10  1  0

+  1 13  1  0

+  2 14  1  0

+  2 15  1  0

+  4 16  1  0

+  4 17  1  0

+  5 18  1  0

+  5 19  1  0

+  6 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+21655-84-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+   -2.0892   -0.9453   -0.2087 C   0  0  0

+   -3.1581    0.0597   -0.3142 C   0  0  0

+   -1.0145   -0.3202    0.4480 C   0  0  0

+   -1.9552   -2.2777   -0.5961 C   0  0  0

+   -2.6640    1.2291    0.2849 C   0  0  0

+   -4.4430    0.0437   -0.8536 C   0  0  0

+   -1.3797    0.9812    0.7347 N   0  0  0

+    0.1401   -1.0579    0.6795 C   0  0  0

+   -0.7712   -2.9309   -0.3255 C   0  0  0

+   -3.4693    2.3634    0.3325 C   0  0  0

+   -5.2244    1.1768   -0.7969 C   0  0  0

+    0.2211   -2.3140    0.2911 N   0  0  0

+    1.3091   -0.4158    1.3812 C   0  0  0

+   -4.7377    2.3325   -0.2047 C   0  0  0

+    9.9702    0.7783   -0.3466 Cl  0  0  0

+   -2.7820   -2.8235    0.0000 H   0  0  0

+   -4.8981   -0.8362    0.0000 H   0  0  0

+   -0.7088    1.7101    0.0000 H   0  0  0

+   -0.7454   -3.9212    0.0000 H   0  0  0

+   -3.0255    3.2491    0.0000 H   0  0  0

+   -6.2098    1.0754    0.0000 H   0  0  0

+    1.7860   -1.2841    0.0000 H   0  0  0

+    2.1774    0.0611    0.0000 H   0  0  0

+    0.8322    0.4525    0.0000 H   0  0  0

+   -5.2957    3.1511    0.0000 H   0  0  0

+   10.9609    0.7783    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  8 12  1  0

+  8 13  1  0

+ 10 14  2  0

+  5  7  1  0

+  9 12  2  0

+ 11 14  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67587-52-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.8702   -0.2568   -0.2291 N   0  0  0

+   -0.3578   -1.0490   -0.4144 C   0  0  0

+    0.7750    1.1996   -0.4283 C   0  0  0

+    1.9849   -0.8163    0.1002 N   0  0  0

+   -1.4941   -0.3526    0.3423 C   0  0  0

+   -0.4572    1.7057    0.3296 C   0  0  0

+    2.9863   -0.1387    0.2474 O   0  0  0

+   -1.6142    0.9955   -0.1099 O   0  0  0

+   -2.7205   -1.0461    0.1035 O   0  0  0

+   -1.0111   -1.8259    0.0000 H   0  0  0

+    0.3133   -1.8106    0.0000 H   0  0  0

+    1.7863    1.1120    0.0000 H   0  0  0

+    1.0144    2.1861    0.0000 H   0  0  0

+   -0.6313    0.1822    0.0000 H   0  0  0

+    0.1159    2.5435    0.0000 H   0  0  0

+   -1.1570    2.4410    0.0000 H   0  0  0

+   -3.6041   -1.5458    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  1  0

+  6  8  1  0

+  2 10  1  0

+  2 11  1  0

+  3 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+610-14-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.0295    0.6424   -0.2280 C   0  0  0

+   -1.1289   -0.0897    0.0473 C   0  0  0

+   -0.0384    2.0357   -0.3222 C   0  0  0

+    1.3166   -0.0502   -0.4121 C   0  0  0

+   -2.3293    0.5663    0.2240 C   0  0  0

+   -1.0678   -1.5651    0.1485 N   0  3  0

+   -1.2456    2.6772   -0.1430 C   0  0  0

+    1.4235   -0.9184   -1.2526 O   0  0  0

+    2.6804    0.3760    0.5738 Cl  0  0  0

+   -2.3885    1.9455    0.1293 C   0  0  0

+   -2.0941   -2.2107    0.2646 O   0  0  0

+    0.0089   -2.1337    0.1156 O   0  5  0

+    0.8286    2.5860    0.0000 H   0  0  0

+   -3.2011    0.0237    0.0000 H   0  0  0

+   -1.2872    3.7032    0.0000 H   0  0  0

+   -3.2997    2.4190    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  7 10  1  0

+  3 13  1  0

+  5 14  1  0

+  7 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17341-40-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 31                          1 V2000

+    1.1455   -1.1380    0.0989 N   0  3  0

+   -0.1010   -0.8104    0.5515 N   0  0  0

+    1.7611    0.0362   -0.5337 C   0  0  0

+    1.9763   -1.5780    1.2277 C   0  0  0

+    1.0396   -2.2246   -0.8840 C   0  0  0

+   -1.0158   -0.3055   -0.2997 C   0  0  0

+    1.5227    1.2697    0.3397 C   0  0  0

+   -2.3405    0.0965    0.1978 C   0  0  0

+   -0.7461   -0.1821   -1.4791 O   0  0  0

+    2.5048    2.3735   -0.0578 C   0  0  0

+    0.1840    1.7336    0.1535 O   0  0  0

+   -2.6747   -0.0563    1.6593 C   0  0  0

+   -3.2432    0.5947   -0.6422 C   0  0  0

+   -0.4281   -1.6279    0.0000 H   0  0  0

+    2.3859   -0.5842    0.0000 H   0  0  0

+    2.5381    0.4505    0.0000 H   0  0  0

+    1.5642   -2.3561    0.0000 H   0  0  0

+    2.7544   -1.9901    0.0000 H   0  0  0

+    2.3884   -0.7999    0.0000 H   0  0  0

+    0.1632   -2.1392    0.0000 H   0  0  0

+    0.9542   -3.1010    0.0000 H   0  0  0

+    1.9160   -2.3100    0.0000 H   0  0  0

+    2.3718    1.0364    0.0000 H   0  0  0

+    3.1626    1.7882    0.0000 H   0  0  0

+    3.0901    3.0313    0.0000 H   0  0  0

+    1.8470    2.9588    0.0000 H   0  0  0

+   -3.0408    0.7445    0.0000 H   0  0  0

+   -3.4755   -0.4224    0.0000 H   0  0  0

+   -2.3086   -0.8571    0.0000 H   0  0  0

+   -3.2602    1.4751    0.0000 H   0  0  0

+   -3.9971    0.1398    0.0000 H   0  0  0

+   -0.6480    2.0219    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  6  8  1  0

+  6  9  2  0

+  7 10  1  0

+  7 11  1  0

+  8 12  1  0

+  8 13  2  0

+  2 14  1  0

+  3 15  1  0

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+  4 17  1  0

+  4 18  1  0

+  4 19  1  0

+  5 20  1  0

+  5 21  1  0

+  5 22  1  0

+  7 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 13 31  1  0

+ 11 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+105-58-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.0000   -0.2167   -0.0012 C   0  0  0

+   -1.1651    0.4559    0.0002 O   0  0  0

+    1.1651    0.4559    0.0002 O   0  0  0

+    0.0000   -1.4310    0.0013 O   0  0  0

+   -2.4225   -0.2701   -0.0013 C   0  0  0

+    2.4225   -0.2701   -0.0014 C   0  0  0

+   -3.5854    0.7242    0.0009 C   0  0  0

+    3.5854    0.7242    0.0007 C   0  0  0

+   -3.2192   -1.0125    0.0000 H   0  0  0

+   -1.7749   -1.1456    0.0000 H   0  0  0

+    1.7749   -1.1456    0.0000 H   0  0  0

+    3.2192   -1.0125    0.0000 H   0  0  0

+   -2.8777    1.5519    0.0000 H   0  0  0

+   -4.4131    1.4319    0.0000 H   0  0  0

+   -4.2931   -0.1035    0.0000 H   0  0  0

+    4.2931   -0.1035    0.0000 H   0  0  0

+    4.4131    1.4319    0.0000 H   0  0  0

+    2.8777    1.5519    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

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+  5  9  1  0

+  5 10  1  0

+  6 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100757-60-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+    0.6385   -0.6344    0.0587 C   0  0  0

+   -0.7452   -0.8587    0.1698 C   0  0  0

+    1.1475    0.6702    0.1864 C   0  0  0

+    1.5397   -1.7620   -0.1830 C   0  0  0

+   -1.6094    0.2343    0.4087 C   0  0  0

+   -1.2640   -2.1669    0.0436 C   0  0  0

+    2.5906    0.8685    0.0656 C   0  0  0

+    0.2675    1.7424    0.4249 C   0  0  0

+    2.9024   -1.5408   -0.2928 C   0  0  0

+    0.9713   -3.1051   -0.3038 C   0  0  0

+   -2.9856   -0.0011    0.5175 C   0  0  0

+   -1.0688    1.5338    0.5314 C   0  0  0

+   -0.3628   -3.2900   -0.2022 C   0  0  0

+   -2.6421   -2.3592    0.1585 C   0  0  0

+    3.4332   -0.2459   -0.1745 C   0  0  0

+    3.1513    2.1462    0.1837 C   0  0  0

+   -3.4790   -1.2826    0.3924 C   0  0  0

+   -3.9280    1.1470    0.7720 C   0  0  0

+    4.8223   -0.0383   -0.2888 C   0  0  0

+    4.4997    2.3088    0.0674 C   0  0  0

+   -4.4757    1.8351   -0.8020 Cl  0  0  0

+    5.3320    1.2173   -0.1685 C   0  0  0

+    0.6405    2.7205    0.0000 H   0  0  0

+    3.5536   -2.3604    0.0000 H   0  0  0

+    1.6082   -3.9359    0.0000 H   0  0  0

+   -1.7153    2.3571    0.0000 H   0  0  0

+   -0.7496   -4.2627    0.0000 H   0  0  0

+   -3.0359   -3.3291    0.0000 H   0  0  0

+    2.5273    2.9867    0.0000 H   0  0  0

+   -4.5146   -1.4355    0.0000 H   0  0  0

+   -4.9625    0.9867    0.0000 H   0  0  0

+   -4.3016    0.1691    0.0000 H   0  0  0

+    5.4697   -0.8609    0.0000 H   0  0  0

+    4.9070    3.2731    0.0000 H   0  0  0

+    6.3696    1.3560    0.0000 H   0  0  0

+  1  2  1  0

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+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16069-36-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 62 64                          1 V2000

+    3.7837   -0.6328   -0.5951 C   0  0  0

+    3.5893    0.4267    0.4724 C   0  0  0

+    5.0046   -0.4028   -1.4162 C   0  0  0

+    3.2906   -1.8970   -0.3868 O   0  0  0

+    4.8372    0.5170    1.3567 C   0  0  0

+    3.3517    1.6986   -0.1370 O   0  0  0

+    6.2523   -0.3111   -0.5296 C   0  0  0

+    2.0642   -1.8250    0.3432 C   0  0  0

+    6.0590    0.8182    0.4864 C   0  0  0

+    2.3801    2.3659    0.6713 C   0  0  0

+    1.0671   -2.8329   -0.2320 C   0  0  0

+    0.9979    1.7657    0.4065 C   0  0  0

+   -0.0092   -3.0162    0.6903 O   0  0  0

+    0.3177    2.5516   -0.5744 O   0  0  0

+   -1.2159   -3.0045   -0.0751 C   0  0  0

+   -0.9390    2.9248   -0.0054 C   0  0  0

+   -2.2262   -2.0599    0.5790 C   0  0  0

+   -2.0539    2.0913   -0.6403 C   0  0  0

+   -2.8802   -1.2887   -0.4307 O   0  0  0

+   -2.8090    1.4446    0.3861 O   0  0  0

+   -3.9836   -0.6192    0.2576 C   0  0  0

+   -3.9396    0.8285   -0.3009 C   0  0  0

+   -5.2531   -1.2934   -0.3557 C   0  0  0

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+   -2.4811   -2.9925    0.0000 H   0  0  0

+   -2.1892    3.0486    0.0000 H   0  0  0

+   -2.9584    2.4328    0.0000 H   0  0  0

+   -4.0112   -1.5856    0.0000 H   0  0  0

+   -3.9199    1.7951    0.0000 H   0  0  0

+   -5.8905   -2.0204    0.0000 H   0  0  0

+   -4.6530   -2.0515    0.0000 H   0  0  0

+   -4.5417    2.2978    0.0000 H   0  0  0

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+   -7.4320   -0.3663    0.0000 H   0  0  0

+   -6.8331   -1.4598    0.0000 H   0  0  0

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+ 24 58  1  0

+ 25 59  1  0

+ 25 60  1  0

+ 26 61  1  0

+ 26 62  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+140-08-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 24                          1 V2000

+   -0.0125   -0.2919   -0.0773 P   0  0  0

+   -1.1641   -1.0960    0.7096 O   0  0  0

+   -0.1480    1.0474    0.8059 O   0  0  0

+    1.2012   -0.9058    0.7842 O   0  0  0

+   -2.3109   -1.1146   -0.1427 C   0  0  0

+    0.0574    2.1493   -0.0805 C   0  0  0

+    2.2553   -1.1963   -0.1359 C   0  0  0

+   -3.4485   -1.8682    0.5493 C   0  0  0

+   -0.0587    3.4601    0.6999 C   0  0  0

+    3.4460   -1.7860    0.6225 C   0  0  0

+   -4.8955   -1.8917   -0.5261 Cl  0  0  0

+    0.2005    4.8504   -0.4185 Cl  0  0  0

+    4.7761   -2.1524   -0.5383 Cl  0  0  0

+   -1.9938   -0.1506    0.0000 H   0  0  0

+   -3.1177   -0.4990    0.0000 H   0  0  0

+    0.8851    1.5621    0.0000 H   0  0  0

+    0.9376    2.6545    0.0000 H   0  0  0

+    3.0626   -0.5813    0.0000 H   0  0  0

+    2.0626   -0.1999    0.0000 H   0  0  0

+   -3.7656   -2.8322    0.0000 H   0  0  0

+   -2.6417   -2.4838    0.0000 H   0  0  0

+   -0.8864    4.0473    0.0000 H   0  0  0

+   -0.9389    2.9549    0.0000 H   0  0  0

+    2.6387   -2.4010    0.0000 H   0  0  0

+    3.6388   -2.7824    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6066-82-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+    0.0000   -1.9270    0.0020 O   0  0  0

+    0.0000   -0.5110    0.0025 N   0  0  0

+    1.1258    0.2135    0.0001 C   0  0  0

+   -1.1258    0.2135   -0.0002 C   0  0  0

+    2.2510   -0.2375   -0.0032 O   0  0  0

+    0.7711    1.6845    0.0015 C   0  0  0

+   -2.2510   -0.2375   -0.0030 O   0  0  0

+   -0.7711    1.6845    0.0013 C   0  0  0

+    0.0000   -2.9600    0.0000 H   0  0  0

+    1.7913    1.8468    0.0000 H   0  0  0

+    0.6897    2.7143    0.0000 H   0  0  0

+   -0.6897    2.7143    0.0000 H   0  0  0

+   -1.7913    1.8468    0.0000 H   0  0  0

+  2  1  1  0

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+  7  4  2  0

+  8  4  1  0

+  6  8  1  0

+  1  9  1  0

+  6 10  1  0

+  6 11  1  0

+  8 12  1  0

+  8 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+10605-21-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -1.8862    0.7912   -0.0024 C   0  0  0

+   -1.4930   -0.5573   -0.0015 C   0  0  0

+   -0.7172    1.5327   -0.0022 N   0  0  0

+   -3.2337    1.1194    0.0018 C   0  0  0

+   -0.1345   -0.5773   -0.0008 N   0  0  0

+   -2.4681   -1.5581   -0.0015 C   0  0  0

+    0.3230    0.6488   -0.0012 C   0  0  0

+   -4.1839    0.1195    0.0068 C   0  0  0

+   -3.8010   -1.2138   -0.0023 C   0  0  0

+    1.6627    0.9975   -0.0007 N   0  0  0

+    2.6089    0.0377    0.0003 C   0  0  0

+    3.9118    0.3768    0.0008 O   0  0  0

+    2.2860   -1.1336    0.0008 O   0  0  0

+    4.9311   -0.6573    0.0019 C   0  0  0

+   -0.6453    2.5647    0.0000 H   0  0  0

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+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 14 21  1  0

+ 14 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68743-68-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 34                          1 V2000

+    3.7370    0.1417    0.2150 C   0  0  0

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+    4.6707    0.6531    1.1288 C   0  0  0

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+   -4.4440    0.3652   -0.0032 O   0  0  0

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+   -5.2482    1.5530   -0.2284 C   0  0  0

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+    0.2348    0.4531    0.0000 H   0  0  0

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+   -6.5008    0.5301    0.0000 H   0  0  0

+  1  2  1  0

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+ 18 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+505-29-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    0.6516    1.3912   -0.3959 C   0  0  0

+   -0.6516    1.3912    0.3959 C   0  0  0

+    1.6927    0.0000    0.1142 S   0  0  0

+   -1.6927    0.0000   -0.1142 S   0  0  0

+    0.6516   -1.3912   -0.3959 C   0  0  0

+   -0.6516   -1.3912    0.3959 C   0  0  0

+    1.8371    1.9325    0.0000 H   0  0  0

+    0.3746    2.6646    0.0000 H   0  0  0

+   -0.3746    2.6646    0.0000 H   0  0  0

+   -1.8371    1.9325    0.0000 H   0  0  0

+    0.3746   -2.6646    0.0000 H   0  0  0

+    1.8371   -1.9325    0.0000 H   0  0  0

+   -1.8371   -1.9325    0.0000 H   0  0  0

+   -0.3746   -2.6646    0.0000 H   0  0  0

+  1  2  1  0

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+  2 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+135-68-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    1.3477   -0.0002   -0.0013 C   0  0  0

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+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+484-23-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.7090   -0.6529    0.0021 C   0  0  0

+   -0.7091   -0.6529    0.0018 C   0  0  0

+    1.3661    0.5994    0.0007 C   0  0  0

+    1.3994   -1.8693   -0.0022 C   0  0  0

+   -1.3662    0.5993    0.0003 C   0  0  0

+   -1.3993   -1.8694    0.0027 C   0  0  0

+    0.6404    1.7006   -0.0006 N   0  0  0

+    2.7540    0.6684    0.0013 N   0  0  0

+    0.6963   -3.0382   -0.0065 C   0  0  0

+   -0.6404    1.7006   -0.0008 N   0  0  0

+   -2.7540    0.6684   -0.0004 N   0  0  0

+   -0.6962   -3.0383    0.0036 C   0  0  0

+    3.3773    1.8839    0.0001 N   0  0  0

+   -3.3773    1.8839   -0.0018 N   0  0  0

+    2.4415   -1.8825    0.0000 H   0  0  0

+   -2.4414   -1.8827    0.0000 H   0  0  0

+    3.3193   -0.2071    0.0000 H   0  0  0

+    1.2093   -3.9453    0.0000 H   0  0  0

+   -3.3193   -0.2071    0.0000 H   0  0  0

+   -1.2091   -3.9455    0.0000 H   0  0  0

+    4.4181    1.9357    0.0000 H   0  0  0

+    2.8120    2.7594    0.0000 H   0  0  0

+   -2.8120    2.7594    0.0000 H   0  0  0

+   -4.4181    1.9357    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  8 13  1  0

+ 11 14  1  0

+  7 10  2  0

+  9 12  1  0

+  4 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+114460-39-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+   -0.1477   -0.7905    0.0192 C   0  0  0

+   -1.3248   -0.0328    0.0535 C   0  0  0

+    1.1967   -0.2128   -0.0182 C   0  0  0

+   -0.2459   -2.2033   -0.0095 C   0  0  0

+   -2.5426   -0.6677   -0.2448 C   0  0  0

+   -1.6755    1.2521    0.3984 N   0  0  0

+    2.3125   -1.0581    0.1938 C   0  0  0

+    1.4215    1.1351   -0.3001 C   0  0  0

+   -1.4817   -2.8149   -0.2848 C   0  0  0

+    0.8953   -2.9968    0.2428 C   0  0  0

+   -2.5986   -2.0591   -0.4257 C   0  0  0

+   -3.4926    0.2993   -0.3249 N   0  0  0

+   -2.9771    1.4353    0.0332 C   0  0  0

+   -0.8677    2.2634    1.0854 C   0  0  0

+    2.1218   -2.4491    0.3571 C   0  0  0

+    3.6038   -0.5113    0.2235 C   0  0  0

+    2.7027    1.6435   -0.2990 C   0  0  0

+   -3.7062    2.7526    0.0701 C   0  0  0

+    3.7916    0.8145   -0.0241 C   0  0  0

+    2.9088    2.9590   -0.5690 O   0  0  0

+    0.6200    1.7821    0.0000 H   0  0  0

+   -1.5514   -3.8426    0.0000 H   0  0  0

+    0.7988   -4.0223    0.0000 H   0  0  0

+   -3.5179   -2.5236    0.0000 H   0  0  0

+   -0.0629    1.6206    0.0000 H   0  0  0

+   -0.2249    3.0682    0.0000 H   0  0  0

+   -1.6725    2.9062    0.0000 H   0  0  0

+    2.9458   -3.0671    0.0000 H   0  0  0

+    4.4204   -1.1391    0.0000 H   0  0  0

+   -2.8050    3.2514    0.0000 H   0  0  0

+   -4.2050    3.6538    0.0000 H   0  0  0

+   -4.6074    2.2538    0.0000 H   0  0  0

+    4.7444    1.2058    0.0000 H   0  0  0

+    3.0682    3.9766    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

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+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

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+ 13 18  1  0

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+  9 11  2  0

+ 10 15  2  0

+ 12 13  2  0

+ 17 19  1  0

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+ 15 28  1  0

+ 16 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104-78-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+    1.0228   -0.0745    0.0701 N   0  0  0

+   -0.2226   -0.7397   -0.3354 C   0  0  0

+    2.1264   -0.8759   -0.4756 C   0  0  0

+    1.0563    1.2190   -0.6255 C   0  0  0

+   -1.4195    0.0469    0.2027 C   0  0  0

+    3.0189   -1.3607    0.6687 C   0  0  0

+    1.4735    2.3155    0.3565 C   0  0  0

+   -2.7166   -0.6459   -0.2196 C   0  0  0

+   -3.8658    0.1094    0.2970 N   0  0  0

+   -0.9210   -1.4929    0.0000 H   0  0  0

+    0.4046   -1.5531    0.0000 H   0  0  0

+    1.2072   -1.3343    0.0000 H   0  0  0

+    2.1084   -1.9029    0.0000 H   0  0  0

+    0.3222    1.9374    0.0000 H   0  0  0

+    0.1044    0.8331    0.0000 H   0  0  0

+   -0.7211    0.8001    0.0000 H   0  0  0

+   -2.0467    0.8603    0.0000 H   0  0  0

+    2.5286   -2.2633    0.0000 H   0  0  0

+    3.9215   -1.8510    0.0000 H   0  0  0

+    3.5092   -0.4581    0.0000 H   0  0  0

+    2.4335    1.9502    0.0000 H   0  0  0

+    1.8388    3.2755    0.0000 H   0  0  0

+    0.5135    2.6808    0.0000 H   0  0  0

+   -3.4150   -1.3991    0.0000 H   0  0  0

+   -2.0894   -1.4593    0.0000 H   0  0  0

+   -3.8064    1.1348    0.0000 H   0  0  0

+   -4.7835   -0.3519    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  8  9  1  0

+  2 10  1  0

+  2 11  1  0

+  3 12  1  0

+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+  8 25  1  0

+  9 26  1  0

+  9 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+39720-27-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -1.1362    0.0198   -0.4135 C   0  0  0

+   -0.4957   -1.1780   -0.1298 C   0  0  0

+   -0.4650    1.2209   -0.2382 C   0  0  0

+   -2.4172    0.0158   -0.8678 O   0  0  0

+    0.8080   -1.1716    0.3263 C   0  0  0

+    0.8391    1.2220    0.2183 C   0  0  0

+   -3.4384   -0.0098    0.0035 C   0  0  0

+    1.4750    0.0273    0.5003 C   0  0  0

+   -4.8538   -0.1380   -0.4980 C   0  0  0

+   -3.2227    0.0699    1.1897 O   0  0  0

+    2.8972    0.0314    0.9985 C   0  0  0

+    4.0260   -0.0468   -0.4052 Cl  0  0  0

+   -1.0059   -2.0341    0.0000 H   0  0  0

+   -0.9697    2.0802    0.0000 H   0  0  0

+    1.3152   -2.0294    0.0000 H   0  0  0

+    1.3518    2.0765    0.0000 H   0  0  0

+   -4.9437    0.8545    0.0000 H   0  0  0

+   -5.8463   -0.2279    0.0000 H   0  0  0

+   -4.7639   -1.1305    0.0000 H   0  0  0

+    3.4339    0.8711    0.0000 H   0  0  0

+    2.4173    0.9048    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

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+  8 11  1  0

+ 11 12  1  0

+  6  8  2  0

+  2 13  1  0

+  3 14  1  0

+  5 15  1  0

+  6 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6149-33-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    1.0243   -1.8989    0.0074 O   0  0  0

+   -0.1753   -1.2608    0.0050 C   0  0  0

+    1.9827   -0.9342    0.0035 C   0  0  0

+   -0.7916   -0.9442   -1.1970 C   0  0  0

+   -0.7889   -0.9297    1.2050 C   0  0  0

+    2.4754   -0.4417    1.2029 C   0  0  0

+    2.4713   -0.4471   -1.2003 C   0  0  0

+   -2.0116   -0.2958   -1.1966 C   0  0  0

+   -2.0085   -0.2815    1.1997 C   0  0  0

+    3.4491    0.5378    1.1997 C   0  0  0

+    3.4447    0.5321   -1.2051 C   0  0  0

+   -2.6182    0.0376    0.0002 C   0  0  0

+    3.9348    1.0296   -0.0045 C   0  0  0

+   -3.9250    0.7327   -0.0024 N   0  3  0

+    4.9212    2.0219   -0.0086 N   0  0  0

+   -4.4604    1.0269    1.0513 O   0  0  0

+   -4.4650    1.0105   -1.0583 O   0  5  0

+   -1.0340   -1.4080    0.0000 H   0  0  0

+   -0.5418   -0.4683    0.0000 H   0  0  0

+    2.8460   -0.8112    0.0000 H   0  0  0

+    2.8416   -0.8169    0.0000 H   0  0  0

+   -2.2605   -0.7562    0.0000 H   0  0  0

+   -1.7644    0.1814    0.0000 H   0  0  0

+    3.8209    0.1694    0.0000 H   0  0  0

+    3.8167    0.1640    0.0000 H   0  0  0

+    5.4271    1.8880    0.0000 H   0  0  0

+    4.7842    2.5270    0.0000 H   0  0  0

+  2  1  1  0

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+  8  4  1  0

+  9  5  2  0

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+ 11 13  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+123-92-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+    2.5904   -0.1032   -0.3234 C   0  0  0

+    1.3315    0.7060   -0.0052 C   0  0  0

+    3.8255    0.7798   -0.1346 C   0  0  0

+    2.6749   -1.3063    0.6182 C   0  0  0

+    0.0964   -0.1771   -0.1939 C   0  0  0

+   -1.0983    0.5909    0.1081 O   0  0  0

+   -2.3077    0.0169    0.0101 C   0  0  0

+   -3.5477    0.8139    0.3236 C   0  0  0

+   -2.4022   -1.1388   -0.3294 O   0  0  0

+    1.6566   -0.6564    0.0000 H   0  0  0

+    2.0287    1.5378    0.0000 H   0  0  0

+    0.5941    1.5024    0.0000 H   0  0  0

+    4.4567   -0.1031    0.0000 H   0  0  0

+    4.7084    1.4110    0.0000 H   0  0  0

+    3.1943    1.6627    0.0000 H   0  0  0

+    1.5922   -1.3823    0.0000 H   0  0  0

+    2.7509   -2.3890    0.0000 H   0  0  0

+    3.7576   -1.2303    0.0000 H   0  0  0

+   -0.6008   -1.0089    0.0000 H   0  0  0

+    0.8338   -0.9735    0.0000 H   0  0  0

+   -2.9609    1.7269    0.0000 H   0  0  0

+   -4.4607    1.4007    0.0000 H   0  0  0

+   -4.1345   -0.0991    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  5  6  1  0

+  6  7  1  0

+  7  8  1  0

+  7  9  2  0

+  1 10  1  0

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+  4 16  1  0

+  4 17  1  0

+  4 18  1  0

+  5 19  1  0

+  5 20  1  0

+  8 21  1  0

+  8 22  1  0

+  8 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+36712-34-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.6508    0.4797   -0.0078 C   0  0  0

+   -1.3767   -0.7097    0.0164 C   0  0  0

+    0.8327    0.4468   -0.0089 C   0  0  0

+   -1.3231    1.6995   -0.0366 C   0  0  0

+   -2.7562   -0.6733    0.0174 C   0  0  0

+   -0.6692   -2.0097    0.0404 N   0  3  0

+    1.5291    0.3561   -1.2122 C   0  0  0

+    1.5346    0.5124    1.1932 C   0  0  0

+   -2.7033    1.7241   -0.0411 C   0  0  0

+   -3.4186    0.5410   -0.0055 C   0  0  0

+   -1.2986   -3.0475   -0.0619 O   0  0  0

+    0.5422   -2.0416    0.1624 O   0  5  0

+    2.9091    0.3264   -1.2074 C   0  0  0

+    2.9142    0.4819    1.1863 C   0  0  0

+   -4.8985    0.5737   -0.0043 N   0  3  0

+    3.6005    0.3865   -0.0111 C   0  0  0

+   -5.4840    1.6416   -0.0244 O   0  0  0

+   -5.5307   -0.4671    0.0168 O   0  5  0

+    5.0804    0.3537   -0.0123 N   0  3  0

+    5.6915    0.4065    1.0400 O   0  0  0

+    5.6869    0.2740   -1.0655 O   0  5  0

+   -0.7888    2.5859    0.0000 H   0  0  0

+   -3.2962   -1.5562    0.0000 H   0  0  0

+    1.4510   -0.6759    0.0000 H   0  0  0

+    1.4978    1.5467    0.0000 H   0  0  0

+   -3.2037    2.6301    0.0000 H   0  0  0

+    2.9428   -0.7080    0.0000 H   0  0  0

+    2.9970    1.5135    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

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+  5 10  1  0

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+  6 12  1  0

+  7 13  1  0

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+ 10 15  1  0

+ 13 16  2  0

+ 15 17  2  0

+ 15 18  1  0

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+ 19 20  2  0

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+  9 10  2  0

+ 14 16  1  0

+  4 22  1  0

+  5 23  1  0

+  7 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+54827-17-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 39                          1 V2000

+   -3.5124   -0.0001    0.0012 C   0  0  0

+   -2.8187   -1.1327   -0.4098 C   0  0  0

+   -2.8181    1.1319    0.4113 C   0  0  0

+   -4.9086    0.0022   -0.0037 N   0  0  0

+   -1.4403   -1.1352   -0.4112 C   0  0  0

+   -3.5744   -2.3587   -0.8535 C   0  0  0

+   -1.4392    1.1338    0.4114 C   0  0  0

+   -3.5727    2.3582    0.8558 C   0  0  0

+   -0.7416   -0.0007   -0.0002 C   0  0  0

+    0.7416   -0.0009   -0.0014 C   0  0  0

+    1.4396    1.1347   -0.4105 C   0  0  0

+    1.4398   -1.1343    0.4119 C   0  0  0

+    2.8181    1.1325   -0.4103 C   0  0  0

+    2.8187   -1.1321    0.4104 C   0  0  0

+    3.5124   -0.0007   -0.0023 C   0  0  0

+    3.5730    2.3596   -0.8523 C   0  0  0

+    3.5741   -2.3572    0.8572 C   0  0  0

+    4.9086   -0.0007   -0.0030 N   0  0  0

+   -5.4241    0.8984    0.0000 H   0  0  0

+   -5.4270   -0.8923    0.0000 H   0  0  0

+   -0.9369   -2.0383    0.0000 H   0  0  0

+   -4.4545   -1.8162    0.0000 H   0  0  0

+   -4.1169   -3.2388    0.0000 H   0  0  0

+   -2.6943   -2.9012    0.0000 H   0  0  0

+   -0.9353    2.0366    0.0000 H   0  0  0

+   -2.6922    2.9000    0.0000 H   0  0  0

+   -4.1145    3.2387    0.0000 H   0  0  0

+   -4.4532    1.8164    0.0000 H   0  0  0

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+    0.9364   -2.0373    0.0000 H   0  0  0

+    4.4536    1.8179    0.0000 H   0  0  0

+    4.1147    3.2402    0.0000 H   0  0  0

+    2.6924    2.9013    0.0000 H   0  0  0

+    2.6941   -2.8998    0.0000 H   0  0  0

+    4.1167   -3.2372    0.0000 H   0  0  0

+    4.4541   -1.8146    0.0000 H   0  0  0

+    5.4255   -0.8961    0.0000 H   0  0  0

+    5.4255    0.8947    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 10 12  2  0

+ 11 13  2  0

+ 12 14  1  0

+ 13 15  1  0

+ 13 16  1  0

+ 14 17  1  0

+ 15 18  1  0

+  7  9  2  0

+ 14 15  2  0

+  4 19  1  0

+  4 20  1  0

+  5 21  1  0

+  6 22  1  0

+  6 23  1  0

+  6 24  1  0

+  7 25  1  0

+  8 26  1  0

+  8 27  1  0

+  8 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91-23-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.6860   -0.4911   -0.0015 C   0  0  0

+   -0.3081    0.4763   -0.0002 C   0  0  0

+    2.0205   -0.1112   -0.0017 C   0  0  0

+    0.3534   -1.8088    0.0030 O   0  0  0

+    0.0326    1.8152    0.0010 C   0  0  0

+   -1.7326    0.0745   -0.0004 N   0  3  0

+    2.3559    1.2287   -0.0006 C   0  0  0

+    1.5787   -2.5440    0.0002 C   0  0  0

+    1.3629    2.1912    0.0008 C   0  0  0

+   -2.6051    0.9243    0.0008 O   0  0  0

+   -2.0324   -1.1061   -0.0018 O   0  5  0

+    2.7653   -0.8325    0.0000 H   0  0  0

+   -0.7101    2.5386    0.0000 H   0  0  0

+    3.3529    1.5131    0.0000 H   0  0  0

+    1.0453   -3.4331    0.0000 H   0  0  0

+    2.4678   -3.0774    0.0000 H   0  0  0

+    2.1121   -1.6549    0.0000 H   0  0  0

+    1.6166    3.1965    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

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+  4  8  1  0

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+  6 11  1  0

+  7  9  1  0

+  3 12  1  0

+  5 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+218-19-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+    0.4315    0.5798    0.0021 C   0  0  0

+   -0.4009   -0.5550    0.0009 C   0  0  0

+    1.8824    0.3824    0.0015 C   0  0  0

+   -0.1272    1.8699   -0.0020 C   0  0  0

+   -1.8527   -0.3593    0.0010 C   0  0  0

+    0.1600   -1.8445   -0.0010 C   0  0  0

+    2.3905   -0.9374   -0.0001 C   0  0  0

+    2.7663    1.4651    0.0019 C   0  0  0

+   -1.4672    2.0570   -0.0074 C   0  0  0

+   -2.3559    0.9621    0.0026 C   0  0  0

+   -2.6902   -1.3933   -0.0007 N   0  0  0

+    1.4996   -2.0320   -0.0018 C   0  0  0

+    3.7800   -1.1348   -0.0008 C   0  0  0

+    4.1121    1.2386    0.0008 C   0  0  0

+   -3.7481    1.1569    0.0026 C   0  0  0

+   -3.9920   -1.2183   -0.0010 C   0  0  0

+    4.6158   -0.0581    0.0001 C   0  0  0

+   -4.5557    0.0530    0.0012 C   0  0  0

+    0.5102    2.7076    0.0000 H   0  0  0

+   -0.4768   -2.6826    0.0000 H   0  0  0

+    2.3958    2.4503    0.0000 H   0  0  0

+   -1.8529    3.0364    0.0000 H   0  0  0

+    1.8844   -3.0117    0.0000 H   0  0  0

+    4.1751   -2.1104    0.0000 H   0  0  0

+    4.7768    2.0547    0.0000 H   0  0  0

+   -4.1581    2.1264    0.0000 H   0  0  0

+   -4.6236   -2.0603    0.0000 H   0  0  0

+    5.6574   -0.2100    0.0000 H   0  0  0

+   -5.6023    0.1655    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111-14-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+   -0.0804   -0.1868    0.0000 C   0  0  0

+   -1.2807    0.7620    0.0000 C   0  0  0

+    1.2142    0.6286    0.0000 C   0  0  0

+   -2.5559   -0.0411    0.0000 C   0  0  0

+    2.4144   -0.3202    0.0000 C   0  0  0

+   -3.7433    0.5849    0.0000 O   0  0  0

+   -2.5094   -1.2484    0.0000 O   0  0  0

+    3.7091    0.4951    0.0000 C   0  0  0

+    4.9093   -0.4537    0.0000 C   0  0  0

+   -0.8892   -1.0008    0.0000 H   0  0  0

+    0.6370   -1.0824    0.0000 H   0  0  0

+   -0.4719    1.5760    0.0000 H   0  0  0

+   -1.9980    1.6576    0.0000 H   0  0  0

+    2.0230    1.4426    0.0000 H   0  0  0

+    0.4969    1.5242    0.0000 H   0  0  0

+    1.6056   -1.1341    0.0000 H   0  0  0

+    3.1317   -1.2158    0.0000 H   0  0  0

+   -4.7583    1.1200    0.0000 H   0  0  0

+    4.5179    1.3090    0.0000 H   0  0  0

+    2.9918    1.3907    0.0000 H   0  0  0

+    4.1977   -1.3538    0.0000 H   0  0  0

+    5.8094   -1.1653    0.0000 H   0  0  0

+    5.6209    0.4464    0.0000 H   0  0  0

+  1  2  1  0

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+  6 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+115664-50-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.3939   -0.9488   -0.0021 C   0  0  0

+   -1.4732   -0.0360   -0.0016 C   0  0  0

+    0.9397   -0.4918   -0.0014 C   0  0  0

+   -0.6592   -2.3373    0.0027 C   0  0  0

+   -1.2431    1.3554   -0.0005 C   0  0  0

+   -2.7976   -0.5279   -0.0019 C   0  0  0

+    1.2141    0.9555   -0.0003 C   0  0  0

+    1.9797   -1.4154   -0.0014 C   0  0  0

+   -1.9984   -2.7964    0.0082 C   0  0  0

+    0.4114   -3.2384    0.0023 C   0  0  0

+    0.1388    1.8651    0.0002 C   0  0  0

+   -2.3247    2.2306    0.0005 C   0  0  0

+   -3.0292   -1.9233   -0.0022 C   0  0  0

+   -3.8673    0.3822   -0.0013 C   0  0  0

+    2.5234    1.4360    0.0008 C   0  0  0

+    1.7085   -2.7728   -0.0020 C   0  0  0

+    3.3834   -0.9445   -0.0011 N   0  3  0

+    0.3950    3.2364    0.0013 C   0  0  0

+   -3.6188    1.7434    0.0003 C   0  0  0

+   -5.1461   -0.0740   -0.0014 O   0  0  0

+    2.7549    2.7940    0.0023 C   0  0  0

+    3.9607   -0.7499   -1.0559 O   0  0  0

+    3.9609   -0.7516    1.0538 O   0  5  0

+    1.6956    3.6901    0.0019 C   0  0  0

+   -2.1921   -3.8245    0.0000 H   0  0  0

+    0.2267   -4.2681    0.0000 H   0  0  0

+   -2.1579    3.2634    0.0000 H   0  0  0

+   -4.0113   -2.2838    0.0000 H   0  0  0

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+   -6.1314   -0.4255    0.0000 H   0  0  0

+    3.7377    3.1526    0.0000 H   0  0  0

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+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+ 24 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6449-35-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 78 83                          1 V2000

+    9.5761   -1.8079    1.0689 S   0  0  0

+   10.4082   -1.2278    2.0641 O   0  0  0

+   10.0100   -2.7009    0.0523 O   0  0  0

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+ 48 75  1  0

+ 49 76  1  0

+ 51 77  1  0

+ 51 78  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88-88-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.2410    1.1979    0.0030 C   0  0  0

+   -0.9329    0.0001    0.0019 C   0  0  0

+    1.1413    1.1973    0.0026 C   0  0  0

+   -0.9807    2.4800   -0.0015 N   0  3  0

+   -0.2407   -1.1981    0.0004 C   0  0  0

+   -2.6689    0.0000    0.0031 Cl  0  0  0

+    1.8322    0.0002    0.0010 C   0  0  0

+   -0.3714    3.5347   -0.0006 O   0  0  0

+   -2.1987    2.4804   -0.0062 O   0  5  0

+    1.1412   -1.1974    0.0000 C   0  0  0

+   -0.9803   -2.4803   -0.0012 N   0  3  0

+    3.3124    0.0002    0.0000 N   0  3  0

+   -0.3709   -3.5348   -0.0026 O   0  0  0

+   -2.1983   -2.4807   -0.0012 O   0  5  0

+    3.9214   -1.0546   -0.0013 O   0  0  0

+    3.9213    1.0551    0.0006 O   0  5  0

+    1.6599    2.0949    0.0000 H   0  0  0

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+  1  2  2  0

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+ 12 15  2  0

+ 12 16  1  0

+  7 10  1  0

+  3 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68140-48-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 46                          1 V2000

+    0.3229    0.3092    0.4255 C   0  0  0

+    0.4926   -1.0075    0.0318 C   0  0  0

+    1.6692    0.9258    0.7412 C   0  0  0

+   -0.9444    0.8552    0.4840 C   0  0  0

+    1.9647   -1.3618    0.0571 C   0  0  0

+   -0.6079   -1.7793   -0.3090 C   0  0  0

+    2.6286   -0.2694    0.9218 C   0  0  0

+    2.1311    1.7761   -0.4439 C   0  0  0

+   -2.0572    0.0803    0.1461 C   0  0  0

+    2.1684   -2.7386    0.6926 C   0  0  0

+    2.5398   -1.3420   -1.3605 C   0  0  0

+   -1.8772   -1.2457   -0.2595 C   0  0  0

+    3.9976    0.0825    0.3361 C   0  0  0

+    1.0459    1.7802   -1.5224 C   0  0  0

+    2.3883    3.2092    0.0263 C   0  0  0

+   -3.4090    0.6588    0.2078 C   0  0  0

+   -3.0680   -2.0911   -0.6315 C   0  0  0

+   -4.0874    0.8483    1.5401 C   0  0  0

+   -3.9769    0.9831   -0.8133 O   0  0  0

+    0.9696    1.6747    0.0000 H   0  0  0

+   -1.0475    1.8748    0.0000 H   0  0  0

+   -0.4986   -2.7983    0.0000 H   0  0  0

+    3.2391   -1.0926    0.0000 H   0  0  0

+    3.0981    1.4366    0.0000 H   0  0  0

+    1.1546   -2.8886    0.0000 H   0  0  0

+    2.3184   -3.7524    0.0000 H   0  0  0

+    3.1822   -2.5886    0.0000 H   0  0  0

+    2.5751   -2.3662    0.0000 H   0  0  0

+    3.5640   -1.3067    0.0000 H   0  0  0

+    2.5045   -0.3178    0.0000 H   0  0  0

+    4.2527   -0.9101    0.0000 H   0  0  0

+    4.9902    0.3376    0.0000 H   0  0  0

+    3.7425    1.0751    0.0000 H   0  0  0

+    1.0498    2.8050    0.0000 H   0  0  0

+    0.0211    1.7841    0.0000 H   0  0  0

+    1.0420    0.7554    0.0000 H   0  0  0

+    3.3970    3.0282    0.0000 H   0  0  0

+    2.5693    4.2179    0.0000 H   0  0  0

+    1.3796    3.3902    0.0000 H   0  0  0

+   -3.6613   -1.2554    0.0000 H   0  0  0

+   -3.9037   -2.6844    0.0000 H   0  0  0

+   -2.4747   -2.9268    0.0000 H   0  0  0

+   -3.8117    1.8354    0.0000 H   0  0  0

+   -5.0745    1.1240    0.0000 H   0  0  0

+   -4.3631   -0.1388    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 12 17  1  0

+ 16 18  1  0

+ 16 19  2  0

+  5  7  1  0

+  9 12  2  0

+  3 20  1  0

+  4 21  1  0

+  6 22  1  0

+  7 23  1  0

+  8 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 11 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+ 14 34  1  0

+ 14 35  1  0

+ 14 36  1  0

+ 15 37  1  0

+ 15 38  1  0

+ 15 39  1  0

+ 17 40  1  0

+ 17 41  1  0

+ 17 42  1  0

+ 18 43  1  0

+ 18 44  1  0

+ 18 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+77-92-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    0.0000    0.4352    0.0080 C   0  0  0

+   -1.2492    1.0847    0.6068 C   0  0  0

+    1.2492    1.0847    0.6068 C   0  0  0

+    0.0000   -1.0385    0.3229 C   0  0  0

+    0.0000    0.6196   -1.4090 O   0  0  0

+   -2.4797    0.4450    0.0170 C   0  0  0

+    2.4797    0.4450    0.0170 C   0  0  0

+    0.0000   -1.4520    1.5999 O   0  0  0

+    0.0000   -1.8479   -0.5742 O   0  0  0

+   -3.6988    0.8579    0.3977 O   0  0  0

+   -2.3688   -0.4395   -0.7985 O   0  0  0

+    3.6988    0.8579    0.3977 O   0  0  0

+    2.3688   -0.4396   -0.7985 O   0  0  0

+   -0.6396    1.8332    0.0000 H   0  0  0

+   -1.8587    1.8333    0.0000 H   0  0  0

+    1.8587    1.8333    0.0000 H   0  0  0

+    0.6396    1.8332    0.0000 H   0  0  0

+    0.0000    1.5849    0.0000 H   0  0  0

+    0.0000   -2.4173    0.0000 H   0  0  0

+   -4.6131    1.1676    0.0000 H   0  0  0

+    4.6131    1.1676    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  4  9  2  0

+  6 10  1  0

+  6 11  2  0

+  7 12  1  0

+  7 13  2  0

+  2 14  1  0

+  2 15  1  0

+  3 16  1  0

+  3 17  1  0

+  5 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+51640-90-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.2697   -1.0950    0.0360 C   0  0  0

+   -0.7283   -0.1154   -0.0863 C   0  0  0

+    1.6841   -0.6800   -0.0397 C   0  0  0

+   -0.0835   -2.4276    0.2305 C   0  0  0

+   -2.0623   -0.4867   -0.0089 C   0  0  0

+   -0.3858    1.1830   -0.2868 O   0  0  0

+    1.9638    0.7040    0.0201 C   0  0  0

+    2.7254   -1.5885   -0.1648 C   0  0  0

+   -1.4152   -2.7782    0.3059 C   0  0  0

+   -2.4000   -1.8111    0.1838 C   0  0  0

+   -3.1239    0.5373   -0.1325 N   0  3  0

+    0.8195    1.6257    0.1500 C   0  0  0

+    3.2786    1.1496   -0.0439 C   0  0  0

+    4.0259   -1.1280   -0.2282 C   0  0  0

+   -4.2955    0.2112   -0.0646 O   0  0  0

+   -2.8260    1.7060   -0.3022 O   0  5  0

+    0.9512    2.7354    0.6290 O   0  0  0

+    4.3006    0.2300   -0.1674 C   0  0  0

+    0.6477   -3.1600    0.0000 H   0  0  0

+    2.5314   -2.6051    0.0000 H   0  0  0

+   -1.6807   -3.7785    0.0000 H   0  0  0

+   -3.3968   -2.0895    0.0000 H   0  0  0

+    3.4872    2.1633    0.0000 H   0  0  0

+    4.8074   -1.8066    0.0000 H   0  0  0

+    5.2833    0.5548    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+ 11 15  2  0

+ 11 16  1  0

+ 12 17  2  0

+ 13 18  2  0

+  7 12  1  0

+  9 10  1  0

+ 14 18  1  0

+  4 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 18 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-11-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  5  4                          1 V2000

+    0.0000   -1.1919    0.0000 C   0  0  0

+   -1.7653    0.0564    0.0000 I   0  0  0

+    1.7653    0.0564    0.0000 I   0  0  0

+   -1.0799   -2.4016    0.0000 H   0  0  0

+    1.0799   -2.4016    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+568-75-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 40                          1 V2000

+    0.5856    0.2456   -0.0433 C   0  0  0

+   -0.0196   -1.0800   -0.1835 C   0  0  0

+    2.0514    0.3492    0.0033 C   0  0  0

+   -0.2101    1.3760    0.0376 C   0  0  0

+   -1.4024   -1.2145   -0.2314 C   0  0  0

+    0.8467   -2.2544   -0.2725 C   0  0  0

+    2.8287   -0.8244   -0.0879 C   0  0  0

+    2.6794    1.5887    0.1354 C   0  0  0

+   -1.6015    1.2474   -0.0153 C   0  0  0

+    0.4200    2.7374    0.1814 C   0  0  0

+   -2.2106   -0.0783   -0.1451 C   0  0  0

+   -2.0263   -2.5786   -0.3763 C   0  0  0

+    2.1863   -2.1275   -0.2269 C   0  0  0

+    4.2264   -0.7236   -0.0433 C   0  0  0

+    4.0538    1.6551    0.1757 C   0  0  0

+   -2.4419    2.3757    0.0641 C   0  0  0

+   -3.6163   -0.1769   -0.1898 C   0  0  0

+   -2.2576   -3.1365    0.9188 O   0  0  0

+    4.8184    0.4988    0.0868 C   0  0  0

+   -3.7898    2.2126    0.0093 C   0  0  0

+   -4.3703    0.9500   -0.1025 C   0  0  0

+    0.4194   -3.2101    0.0000 H   0  0  0

+    2.1100    2.4672    0.0000 H   0  0  0

+    1.3700    2.2977    0.0000 H   0  0  0

+    0.8597    3.6874    0.0000 H   0  0  0

+   -0.5300    3.1771    0.0000 H   0  0  0

+   -2.6432   -1.7328    0.0000 H   0  0  0

+   -3.0658   -2.7025    0.0000 H   0  0  0

+    2.7805   -2.9894    0.0000 H   0  0  0

+    4.8140   -1.5900    0.0000 H   0  0  0

+    4.5271    2.5889    0.0000 H   0  0  0

+   -2.0293    3.3378    0.0000 H   0  0  0

+   -4.0769   -1.1170    0.0000 H   0  0  0

+   -2.6585   -4.1036    0.0000 H   0  0  0

+    5.8629    0.5685    0.0000 H   0  0  0

+   -4.4067    3.0584    0.0000 H   0  0  0

+   -5.4139    0.8670    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

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+  5 11  1  0

+  5 12  1  0

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+  9 16  1  0

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+ 12 18  1  0

+ 14 19  2  0

+ 16 20  2  0

+ 17 21  2  0

+  7 13  1  0

+  9 11  2  0

+ 15 19  1  0

+ 20 21  1  0

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+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2541-69-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+    0.4312    0.2141    0.0034 C   0  0  0

+   -0.0436   -1.1706    0.0005 C   0  0  0

+    1.8801    0.4618    0.0023 C   0  0  0

+   -0.4702    1.2658    0.0014 C   0  0  0

+   -1.4076   -1.4410    0.0010 C   0  0  0

+    0.9316   -2.2595   -0.0033 C   0  0  0

+    2.7671   -0.6353   -0.0015 C   0  0  0

+    2.3860    1.7627    0.0044 C   0  0  0

+   -1.8426    0.9999   -0.0035 C   0  0  0

+   -2.3212   -0.3846    0.0042 C   0  0  0

+   -1.8974   -2.8662   -0.0015 C   0  0  0

+    2.2532   -2.0010   -0.0042 C   0  0  0

+    4.1488   -0.3971   -0.0026 C   0  0  0

+    3.7478    1.9640    0.0028 C   0  0  0

+   -2.7881    2.0448   -0.0061 C   0  0  0

+   -3.7111   -0.6213    0.0052 C   0  0  0

+    4.6203    0.8833    0.0000 C   0  0  0

+   -4.1143    1.7487   -0.0112 C   0  0  0

+   -4.5701    0.4313    0.0088 C   0  0  0

+   -0.1253    2.2554    0.0000 H   0  0  0

+    0.5983   -3.2531    0.0000 H   0  0  0

+    1.7325    2.5819    0.0000 H   0  0  0

+   -2.8885   -2.5256    0.0000 H   0  0  0

+   -2.2380   -3.8573    0.0000 H   0  0  0

+   -0.9063   -3.2068    0.0000 H   0  0  0

+    2.9299   -2.8012    0.0000 H   0  0  0

+    4.8194   -1.2024    0.0000 H   0  0  0

+    4.1291    2.9401    0.0000 H   0  0  0

+   -2.4706    3.0435    0.0000 H   0  0  0

+   -4.0791   -1.6025    0.0000 H   0  0  0

+    5.6543    1.0536    0.0000 H   0  0  0

+   -4.8121    2.5305    0.0000 H   0  0  0

+   -5.6019    0.2481    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4450-68-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+   -2.8957   -0.1644   -0.0930 C   0  0  0

+   -2.0137   -1.6893   -0.1303 S   0  0  0

+   -2.9646    0.6222   -1.2279 C   0  0  0

+   -3.5234    0.2426    1.0691 C   0  0  0

+   -0.5560   -1.3648   -0.4241 O   0  0  0

+   -2.0385   -2.1823    1.2023 O   0  0  0

+   -2.4925   -2.3845   -1.2734 O   0  0  0

+   -3.6564    1.8184   -1.1986 C   0  0  0

+   -4.2155    1.4391    1.0984 C   0  0  0

+   -0.0591   -0.6396    0.7025 C   0  0  0

+   -4.2795    2.2283   -0.0345 C   0  0  0

+    1.3878   -0.2860    0.4737 C   0  0  0

+   -5.0338    3.5325   -0.0026 C   0  0  0

+    1.7809    1.0394    0.4553 C   0  0  0

+    2.3228   -1.2867    0.2879 C   0  0  0

+    3.1080    1.3638    0.2455 C   0  0  0

+    3.6503   -0.9623    0.0781 C   0  0  0

+    4.0423    0.3629    0.0540 C   0  0  0

+    5.4635    0.7102   -0.1707 N   0  3  0

+    6.2866   -0.1715   -0.3395 O   0  0  0

+    5.8099    1.8778   -0.1869 O   0  5  0

+   -1.9863    0.9311    0.0000 H   0  0  0

+   -4.2670   -0.4642    0.0000 H   0  0  0

+   -2.9104    2.5227    0.0000 H   0  0  0

+   -5.1948    1.1333    0.0000 H   0  0  0

+   -0.0176    0.3855    0.0000 H   0  0  0

+   -1.0327   -0.3163    0.0000 H   0  0  0

+   -4.1457    4.0461    0.0000 H   0  0  0

+   -5.5474    4.4206    0.0000 H   0  0  0

+   -5.9219    3.0189    0.0000 H   0  0  0

+    1.0733    1.7822    0.0000 H   0  0  0

+    2.0296   -2.2698    0.0000 H   0  0  0

+    3.4014    2.3469    0.0000 H   0  0  0

+    4.3581   -1.7049    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+ 13 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5000-65-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.4564    0.1946   -0.0050 C   0  0  0

+   -1.5529   -0.8393   -0.0056 C   0  0  0

+   -0.7357    1.3745   -0.0006 O   0  0  0

+    0.9534   -0.2280   -0.0035 C   0  0  0

+   -3.3013    0.0598    0.0013 Br  0  0  0

+    1.9727    0.7283   -0.0029 C   0  0  0

+    1.2790   -1.5883    0.0032 C   0  0  0

+    3.2961    0.3221   -0.0010 C   0  0  0

+    2.6013   -1.9794    0.0050 C   0  0  0

+    4.2906    1.2484    0.0000 O   0  0  0

+    3.6083   -1.0309    0.0002 C   0  0  0

+    5.5252    0.5288    0.0018 C   0  0  0

+   -2.1327   -1.7085    0.0000 H   0  0  0

+   -0.7548   -1.5136    0.0000 H   0  0  0

+    1.7367    1.7461    0.0000 H   0  0  0

+    0.5210   -2.3074    0.0000 H   0  0  0

+    2.8435   -2.9958    0.0000 H   0  0  0

+    4.6082   -1.3339    0.0000 H   0  0  0

+    4.9991   -0.3739    0.0000 H   0  0  0

+    6.4279    0.0027    0.0000 H   0  0  0

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+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+77121-90-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 71 75                          1 V2000

+    0.2847   -0.9327    0.1556 C   0  0  0

+   -0.2301   -2.0718    0.7216 C   0  0  0

+    1.7555   -0.7589   -0.1239 C   0  0  2

+   -0.5661    0.1248   -0.1923 C   0  0  0

+   -1.6081   -2.1816    0.9496 C   0  0  0

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+   -2.4677   -1.1387    0.6088 C   0  0  0

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+    1.9975   -3.1618    0.4437 C   0  0  2

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+   -2.8332    1.1429   -0.3401 C   0  0  0

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+ 40 70  1  0

+ 40 71  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+138580-48-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 51                          1 V2000

+   -0.4369    0.3375   -0.0044 C   0  0  0

+   -1.7003   -0.2706   -0.0030 C   0  0  0

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+   -2.8334    0.5725    0.0005 C   0  0  0

+   -2.1265   -1.5719   -0.0047 N   0  0  0

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+    2.1167    0.2098   -0.0028 C   0  0  0

+    0.7325   -1.6819    0.0016 O   0  0  0

+   -4.0075   -0.3151    0.0011 C   0  0  0

+   -2.6577    1.9512    0.0026 C   0  0  0

+   -3.5105   -1.6280   -0.0023 C   0  0  0

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+ 27 46  1  0

+ 27 47  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6268-09-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.0256   -2.4295    0.0050 O   0  0  0

+   -0.2064   -1.2363    0.0050 C   0  0  0

+    0.9053   -0.2687    0.0023 C   0  0  0

+   -1.6039   -0.7542    0.0015 C   0  0  0

+    0.6383    1.1133    0.0018 C   0  0  0

+    2.2301   -0.7160   -0.0003 C   0  0  0

+   -1.8726    0.6260    0.0010 C   0  0  0

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+   -0.7582    1.5965    0.0049 C   0  0  0

+    1.6933    2.0195   -0.0012 C   0  0  0

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+   -3.1914    1.0718   -0.0028 C   0  0  0

+   -3.9645   -1.2014   -0.0055 C   0  0  0

+   -0.9897    2.7894    0.0045 O   0  0  0

+    3.0015    1.5618   -0.0037 C   0  0  0

+    4.6995   -0.2710   -0.0055 C   0  0  0

+   -4.2288    0.1561   -0.0060 C   0  0  0

+   -2.4668   -2.6876    0.0000 H   0  0  0

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+ 17 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96563-10-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.7419   -0.6389    0.0200 C   0  0  0

+   -0.7420   -0.6388    0.0204 C   0  0  0

+    1.2056    0.6594   -0.1740 C   0  0  0

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+   -1.2056    0.6595   -0.1733 C   0  0  0

+   -1.6604   -1.6792    0.1756 C   0  0  0

+    0.0000    1.5573   -0.3077 C   0  0  0

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+   -3.0132   -1.4158    0.1363 C   0  0  0

+    0.0004    2.5839    0.8267 C   0  0  0

+    3.4662   -0.1208   -0.0581 C   0  0  0

+   -3.4662   -0.1207   -0.0575 C   0  0  0

+    4.7928    0.1315   -0.0966 F   0  0  0

+   -4.7929    0.1318   -0.0951 F   0  0  0

+    1.3278   -2.6571    0.0000 H   0  0  0

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+   -3.6895   -2.1974    0.0000 H   0  0  0

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+ 11 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2508-20-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.0879   -0.3906   -0.0007 C   0  0  0

+   -1.5682   -0.4184   -0.0005 C   0  0  0

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+   -3.8248   -1.2478   -0.0015 C   0  0  0

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+   -4.3019    0.0510   -0.0004 C   0  0  0

+    3.9330    0.4530   -0.0009 N   0  0  0

+    4.7458   -0.4542   -0.0017 O   0  0  0

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+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-37-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+   -0.4464   -0.0135   -0.1235 N   0  0  0

+    0.6235    0.5230   -0.9751 C   0  0  0

+   -1.6417    0.7995   -0.3848 C   0  0  0

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+   -1.5180   -0.8404    0.0000 H   0  0  0

+   -1.5169   -1.8932    0.0000 H   0  0  0

+    2.5811    1.5052    0.0000 H   0  0  0

+    1.3310    1.8956    0.0000 H   0  0  0

+   -1.3987    2.0029    0.0000 H   0  0  0

+   -2.7181    2.1537    0.0000 H   0  0  0

+   -2.8689    0.8343    0.0000 H   0  0  0

+   -1.4353   -2.5790    0.0000 H   0  0  0

+   -0.3171   -3.2952    0.0000 H   0  0  0

+    0.3991   -2.1770    0.0000 H   0  0  0

+    2.8531   -0.8426    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  7 22  1  0

+  8 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4825-86-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 48                          1 V2000

+   -2.9964   -0.0186   -0.2083 C   0  0  0

+   -3.1664    0.3843    1.1173 C   0  0  0

+   -1.7357   -0.4149   -0.6696 C   0  0  0

+   -4.1584   -0.0323   -1.1228 C   0  0  0

+   -2.0835    0.3820    1.9783 C   0  0  0

+   -4.5132    0.8311    1.6225 C   0  0  0

+   -0.6471   -0.4092    0.2132 C   0  0  0

+   -1.5696   -0.8008   -1.9566 O   0  0  0

+   -5.3101    0.5195   -0.6555 O   0  0  0

+   -4.0878   -0.5133   -2.2364 O   0  0  0

+   -0.8360   -0.0090    1.5377 C   0  0  0

+   -5.6313    0.2680    0.7454 C   0  0  2

+    0.6897   -0.8236   -0.2538 C   0  0  0

+   -6.9515    0.9565    1.0975 C   0  0  0

+    1.7573   -0.6943    0.5586 N   0  0  0

+    0.8282   -1.2818   -1.3715 O   0  0  0

+    3.0847   -1.1059    0.0949 C   0  0  1

+    4.1516   -0.2445    0.7735 C   0  0  0

+    3.3118   -2.5542    0.4436 C   0  0  0

+    4.0515    1.1711    0.2666 C   0  0  0

+    4.0992   -3.3158   -0.3321 O   0  0  0

+    2.7852   -3.0300    1.4215 O   0  0  0

+    3.3767    2.1239    1.0062 C   0  0  0

+    4.6396    1.5181   -0.9356 C   0  0  0

+    3.2848    3.4227    0.5411 C   0  0  0

+    4.5478    2.8164   -1.4006 C   0  0  0

+    3.8678    3.7682   -0.6635 C   0  0  0

+   -1.9501    1.2474    0.0000 H   0  0  0

+   -4.0321    1.5628    0.0000 H   0  0  0

+   -5.0958    1.4849    0.0000 H   0  0  0

+   -1.2234   -1.6051    0.0000 H   0  0  0

+   -0.2607    0.6512    0.0000 H   0  0  0

+   -5.6375   -0.6076    0.0000 H   0  0  0

+   -6.5466    1.7329    0.0000 H   0  0  0

+   -7.7279    1.3614    0.0000 H   0  0  0

+   -7.3564    0.1801    0.0000 H   0  0  0

+    1.8361    0.1778    0.0000 H   0  0  0

+    2.9199   -0.2459    0.0000 H   0  0  0

+    4.5531   -1.0227    0.0000 H   0  0  0

+    4.9947   -0.0080    0.0000 H   0  0  0

+    4.7286   -3.9246    0.0000 H   0  0  0

+    2.5522    1.8290    0.0000 H   0  0  0

+    5.4149    1.1110    0.0000 H   0  0  0

+    2.5091    3.8291    0.0000 H   0  0  0

+    5.3717    3.1129    0.0000 H   0  0  0

+    4.0484    4.6250    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  6 12  1  0

+  7 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 13 16  2  0

+ 17 15  1  0

+ 17 18  1  0

+ 17 19  1  0

+ 18 20  1  0

+ 19 21  1  0

+ 19 22  2  0

+ 20 23  2  0

+ 20 24  1  0

+ 23 25  1  0

+ 24 26  2  0

+ 25 27  2  0

+  7 11  1  0

+  9 12  1  0

+ 26 27  1  0

+  5 28  1  0

+  6 29  1  0

+  6 30  1  0

+  8 31  1  0

+ 11 32  1  0

+ 12 33  1  0

+ 14 34  1  0

+ 14 35  1  0

+ 14 36  1  0

+ 15 37  1  0

+ 17 38  1  0

+ 18 39  1  0

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+ 21 41  1  0

+ 23 42  1  0

+ 24 43  1  0

+ 25 44  1  0

+ 26 45  1  0

+ 27 46  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1436-34-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -1.3532    0.0624   -0.5687 C   0  0  0

+   -2.6234   -0.6178   -0.0541 C   0  0  0

+   -2.2355    0.6932    0.3617 O   0  0  0

+   -0.1387   -0.4940    0.1770 C   0  0  0

+    1.1315    0.1862   -0.3376 C   0  0  0

+    2.3460   -0.3703    0.4081 C   0  0  0

+    3.6161    0.3099   -0.1065 C   0  0  0

+   -0.8391    0.9496    0.0000 H   0  0  0

+   -3.6484   -0.5892    0.0000 H   0  0  0

+   -2.3878   -1.6157    0.0000 H   0  0  0

+   -0.7561   -1.3127    0.0000 H   0  0  0

+    0.5283   -1.2728    0.0000 H   0  0  0

+    1.7489    1.0049    0.0000 H   0  0  0

+    0.4646    0.9651    0.0000 H   0  0  0

+    1.7286   -1.1890    0.0000 H   0  0  0

+    3.0130   -1.1491    0.0000 H   0  0  0

+    4.1002   -0.5940    0.0000 H   0  0  0

+    4.5200    0.7940    0.0000 H   0  0  0

+    3.1320    1.2138    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  6  7  1  0

+  2  3  1  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+  7 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+105579-74-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 44                          1 V2000

+   -1.2520    0.6394   -0.0032 C   0  0  0

+   -1.2398   -0.7396   -0.0338 C   0  0  0

+   -0.0760    1.3982    0.1872 C   0  0  0

+   -2.5249    1.4256   -0.1892 C   0  0  1

+    0.0643   -1.4027    0.1642 C   0  0  0

+   -2.4267   -1.4664   -0.2656 C   0  0  0

+    1.2214    0.7440   -0.0532 C   0  0  0

+   -0.2147    2.7032    0.6445 C   0  0  0

+   -3.8698    0.7105   -0.1278 C   0  0  2

+   -2.6310    2.7571    0.4977 C   0  0  0

+    1.2357   -0.6432   -0.0411 C   0  0  0

+    0.2091   -2.7052    0.6247 C   0  0  0

+   -3.7933   -0.8318   -0.1657 C   0  0  1

+   -2.3692   -2.6312   -0.6067 O   0  0  0

+    2.4106    1.4586   -0.2993 C   0  0  0

+   -1.4664    3.3248    0.8667 C   0  0  0

+    0.8899    3.4299    0.9402 O   0  0  0

+   -4.0894   -0.0489   -1.3203 O   0  0  0

+    2.5222   -1.4053   -0.2179 C   0  0  1

+    1.4552   -3.3678    0.7184 C   0  0  0

+   -0.8780   -3.3857    1.0603 O   0  0  0

+    3.7739    0.8510   -0.0679 C   0  0  1

+    2.3586    2.5834   -0.7555 O   0  0  0

+    3.8570   -0.6938   -0.0221 C   0  0  2

+    2.6103   -2.7973    0.3321 C   0  0  0

+    4.1954    0.0724   -1.1835 O   0  0  0

+   -1.6356    1.9690    0.0000 H   0  0  0

+   -4.6790    1.3673    0.0000 H   0  0  0

+   -3.5360    3.2739    0.0000 H   0  0  0

+   -4.5567   -1.5413    0.0000 H   0  0  0

+   -1.4626    4.3670    0.0000 H   0  0  0

+    1.7606    4.0027    0.0000 H   0  0  0

+    1.6335   -1.9497    0.0000 H   0  0  0

+    1.4396   -4.4099    0.0000 H   0  0  0

+   -1.7614   -3.9387    0.0000 H   0  0  0

+    4.4819    1.6157    0.0000 H   0  0  0

+    4.6206   -1.4030    0.0000 H   0  0  0

+    3.5124   -3.3191    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  2  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 15 22  1  0

+ 15 23  2  0

+ 19 24  1  0

+ 19 25  1  0

+ 22 26  1  0

+  7 11  2  0

+  9 13  1  0

+ 10 16  2  0

+ 13 18  1  0

+ 20 25  2  0

+ 22 24  1  0

+ 24 26  1  0

+  4 27  1  0

+  9 28  1  0

+ 10 29  1  0

+ 13 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 24 37  1  0

+ 25 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96-99-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.6144   -0.4029   -0.0032 C   0  0  0

+   -0.7164   -0.7642   -0.0032 C   0  0  0

+    0.9717    0.9353   -0.0009 C   0  0  0

+    1.6633   -1.4473    0.0004 N   0  3  0

+   -1.7047    0.2224   -0.0007 C   0  0  0

+   -0.0042    1.9187    0.0016 C   0  0  0

+    2.6492    1.3821   -0.0004 Cl  0  0  0

+    1.3505   -2.6244    0.0033 O   0  0  0

+    2.8391   -1.1295    0.0003 O   0  5  0

+   -1.3380    1.5702    0.0017 C   0  0  0

+   -3.1316   -0.1577   -0.0001 C   0  0  0

+   -4.0828    0.7963    0.0023 O   0  0  0

+   -3.4477   -1.3306   -0.0018 O   0  0  0

+   -0.9832   -1.7682    0.0000 H   0  0  0

+    0.2697    2.9207    0.0000 H   0  0  0

+   -2.0688    2.3084    0.0000 H   0  0  0

+   -4.8163    1.5319    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+ 11 12  1  0

+ 11 13  2  0

+  6 10  2  0

+  2 14  1  0

+  6 15  1  0

+ 10 16  1  0

+ 12 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+74-31-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+   -1.2233   -0.6455   -0.0650 C   0  0  0

+   -2.4594   -1.2991   -0.1318 N   0  0  0

+   -0.6378   -0.3915    1.1689 C   0  0  0

+   -0.5797   -0.2562   -1.2324 C   0  0  0

+   -3.6439   -0.5615   -0.0662 C   0  0  0

+    0.5814    0.2525    1.2348 C   0  0  0

+    0.6399    0.3880   -1.1664 C   0  0  0

+   -4.8663   -1.2145    0.0292 C   0  0  0

+   -3.6017    0.8272   -0.0905 C   0  0  0

+    1.2227    0.6466    0.0673 C   0  0  0

+   -6.0354   -0.4821    0.0939 C   0  0  0

+   -4.7745    1.5531   -0.0255 C   0  0  0

+    2.4591    1.2998    0.1341 N   0  0  0

+   -5.9902    0.8995    0.0637 C   0  0  0

+    3.6433    0.5622    0.0647 C   0  0  0

+    4.8659    1.2154   -0.0328 C   0  0  0

+    3.6019   -0.8259    0.0986 C   0  0  0

+    6.0344    0.4832   -0.1013 C   0  0  0

+    4.7747   -1.5521    0.0296 C   0  0  0

+    5.9891   -0.8989   -0.0730 C   0  0  0

+   -2.4959   -2.3334    0.0000 H   0  0  0

+   -0.1898   -1.3245    0.0000 H   0  0  0

+   -1.0894    0.6445    0.0000 H   0  0  0

+    1.0943   -0.6464    0.0000 H   0  0  0

+    0.1881    1.3191    0.0000 H   0  0  0

+   -4.9020   -2.2488    0.0000 H   0  0  0

+   -2.6901    1.3171    0.0000 H   0  0  0

+   -6.9489   -0.9685    0.0000 H   0  0  0

+   -4.7430    2.5876    0.0000 H   0  0  0

+    2.4958    2.3341    0.0000 H   0  0  0

+   -6.8697    1.4449    0.0000 H   0  0  0

+    4.9016    2.2497    0.0000 H   0  0  0

+    2.6903   -1.3160    0.0000 H   0  0  0

+    6.9480    0.9695    0.0000 H   0  0  0

+    4.7432   -2.5866    0.0000 H   0  0  0

+    6.8687   -1.4443    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

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+ 16 18  2  0

+ 17 19  1  0

+ 18 20  1  0

+  7 10  2  0

+ 12 14  1  0

+ 19 20  2  0

+  2 21  1  0

+  3 22  1  0

+  4 23  1  0

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+  7 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142044-37-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+    1.5880   -1.0602   -0.3023 C   0  0  1

+    0.1023   -0.8259   -0.1665 C   0  0  0

+    2.4954    0.1830   -0.3235 C   0  0  2

+    2.2786   -0.5913    0.8577 O   0  0  0

+   -0.3858    0.4760   -0.0652 C   0  0  0

+   -0.7719   -1.8938   -0.1420 C   0  0  0

+    1.8313    1.5341   -0.2036 C   0  0  0

+    0.5224    1.6363   -0.0884 C   0  0  0

+   -1.6982    0.6784    0.0547 N   0  3  0

+   -2.1300   -1.6319   -0.0152 C   0  0  0

+   -2.5551   -0.3192    0.0813 C   0  0  0

+   -2.2000    2.0507    0.1601 C   0  0  0

+    1.8142   -2.0714    0.0000 H   0  0  0

+    3.5272    0.2781    0.0000 H   0  0  0

+   -0.4194   -2.8682    0.0000 H   0  0  0

+    2.4129    2.3917    0.0000 H   0  0  0

+    0.1052    2.5848    0.0000 H   0  0  0

+   -2.8164   -2.4081    0.0000 H   0  0  0

+   -3.5710   -0.1151    0.0000 H   0  0  0

+   -1.2268    2.4066    0.0000 H   0  0  0

+   -2.5559    3.0239    0.0000 H   0  0  0

+   -3.1732    1.6948    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  2  0

+  9 11  2  0

+  9 12  1  0

+  3  4  1  0

+  7  8  2  0

+ 10 11  1  0

+  1 13  1  0

+  3 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+462-95-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    0.0000   -1.0721    0.0002 C   0  0  0

+   -1.0236   -0.2469    0.5601 O   0  0  0

+    1.0236   -0.2472   -0.5600 O   0  0  0

+   -1.9761   -0.0087   -0.4781 C   0  0  0

+    1.9761   -0.0085    0.4781 C   0  0  0

+   -3.1050    0.8738    0.0581 C   0  0  0

+    3.1050    0.8738   -0.0585 C   0  0  0

+   -0.6720   -1.7937    0.0000 H   0  0  0

+    0.6719   -1.7938    0.0000 H   0  0  0

+   -2.8302   -0.5014    0.0000 H   0  0  0

+   -1.8394   -0.9852    0.0000 H   0  0  0

+    1.8397   -0.9851    0.0000 H   0  0  0

+    2.8303   -0.5011    0.0000 H   0  0  0

+   -2.4977    1.6506    0.0000 H   0  0  0

+   -3.8818    1.4811    0.0000 H   0  0  0

+   -3.7123    0.0970    0.0000 H   0  0  0

+    3.7122    0.0969    0.0000 H   0  0  0

+    3.8819    1.4810    0.0000 H   0  0  0

+    2.4978    1.6507    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  1  8  1  0

+  1  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+  7 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+615-05-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.9061    0.0875    0.0018 C   0  0  0

+   -0.1450   -1.0792    0.0006 C   0  0  0

+   -0.2797    1.3225    0.0019 C   0  0  0

+   -2.2651    0.0136   -0.0028 O   0  0  0

+    1.2396   -1.0013   -0.0004 C   0  0  0

+   -0.7766   -2.3281    0.0010 N   0  0  0

+    1.1006    1.3995    0.0008 C   0  0  0

+   -2.7519    1.3571   -0.0002 C   0  0  0

+    1.8631    0.2389   -0.0003 C   0  0  0

+    3.2599    0.3195   -0.0014 N   0  0  0

+   -0.8491    2.1943    0.0000 H   0  0  0

+    1.8108   -1.8720    0.0000 H   0  0  0

+   -1.8163   -2.3857    0.0000 H   0  0  0

+   -0.2068   -3.1997    0.0000 H   0  0  0

+    1.5693    2.3293    0.0000 H   0  0  0

+   -1.7729    1.7118    0.0000 H   0  0  0

+   -3.1066    2.3361    0.0000 H   0  0  0

+   -3.7309    1.0024    0.0000 H   0  0  0

+    3.8316   -0.5508    0.0000 H   0  0  0

+    3.7277    1.2498    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  9 10  1  0

+  7  9  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+868-77-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+   -0.8145   -0.4480   -0.0024 C   0  0  0

+   -1.9575    0.4755   -0.0038 C   0  0  0

+    0.4317    0.0217   -0.2109 O   0  0  0

+   -0.9921   -1.6345    0.1916 O   0  0  0

+   -1.7366    1.9477   -0.2382 C   0  0  0

+   -3.1879    0.0118    0.2021 C   0  0  0

+    1.5612   -0.8908   -0.2096 C   0  0  0

+    2.8499   -0.1075   -0.4675 C   0  0  0

+    3.0264    0.8705    0.5593 O   0  0  0

+   -0.7042    1.7928    0.0000 H   0  0  0

+   -1.5817    2.9801    0.0000 H   0  0  0

+   -2.7690    2.1026    0.0000 H   0  0  0

+   -3.9952    0.6737    0.0000 H   0  0  0

+   -3.3575   -1.0183    0.0000 H   0  0  0

+    0.8163   -1.6222    0.0000 H   0  0  0

+    2.2022   -1.7147    0.0000 H   0  0  0

+    3.1630   -1.1034    0.0000 H   0  0  0

+    3.8918   -0.0418    0.0000 H   0  0  0

+    3.2118    1.8978    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  7  8  1  0

+  8  9  1  0

+  5 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+491-80-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+    0.0817   -1.7365    0.2678 O   0  0  0

+    0.5162   -0.6000    0.1886 C   0  0  0

+    1.9583   -0.3257    0.0782 C   0  0  0

+   -0.3749    0.5760    0.1918 C   0  0  0

+    2.3951    1.0004    0.2520 C   0  0  0

+    2.8794   -1.3449   -0.1931 C   0  0  0

+    0.1805    1.8055    0.3565 C   0  0  0

+   -1.8398    0.4204    0.0192 C   0  0  0

+    1.4998    1.9722    0.5244 O   0  0  0

+    3.7469    1.2891    0.1431 C   0  0  0

+    2.4568   -2.6245   -0.3532 O   0  0  0

+    4.2231   -1.0362   -0.2961 C   0  0  0

+   -2.4855    1.0329   -1.0534 C   0  0  0

+   -2.5728   -0.3435    0.9261 C   0  0  0

+    4.6529    0.2762   -0.1295 C   0  0  0

+   -3.8480    0.8859   -1.2115 C   0  0  0

+   -3.9347   -0.4866    0.7626 C   0  0  0

+    5.9743    0.5683   -0.2356 O   0  0  0

+   -4.5758    0.1290   -0.3038 C   0  0  0

+   -5.9181   -0.0136   -0.4621 O   0  0  0

+   -6.3758   -0.8351    0.6139 C   0  0  0

+   -0.4225    2.6220    0.0000 H   0  0  0

+    4.0617    2.2540    0.0000 H   0  0  0

+    2.1385   -3.5883    0.0000 H   0  0  0

+    4.9075   -1.7857    0.0000 H   0  0  0

+   -2.1607    1.9945    0.0000 H   0  0  0

+   -2.1264   -1.2550    0.0000 H   0  0  0

+   -4.2952    1.7971    0.0000 H   0  0  0

+   -4.2638   -1.4467    0.0000 H   0  0  0

+    6.9653    0.7874    0.0000 H   0  0  0

+   -7.2624   -0.3411    0.0000 H   0  0  0

+   -6.8698   -1.7217    0.0000 H   0  0  0

+   -5.4892   -1.3291    0.0000 H   0  0  0

+  2  1  2  0

+  3  2  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  2  0

+  8  4  1  0

+  9  5  1  0

+ 10  5  1  0

+ 11  6  1  0

+ 12  6  2  0

+ 13  8  2  0

+ 14  8  1  0

+ 15 10  2  0

+ 16 13  1  0

+ 17 14  2  0

+ 18 15  1  0

+ 19 16  2  0

+ 20 19  1  0

+ 21 20  1  0

+  7  9  1  0

+ 12 15  1  0

+ 17 19  1  0

+  7 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 21 31  1  0

+ 21 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+82389-38-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+    2.5144   -0.7898    0.6693 C   0  0  2

+    1.7376   -1.2062   -0.5814 C   0  0  1

+    3.4878    0.3046    0.3148 C   0  0  0

+    2.8331   -1.9692   -0.0719 O   0  0  0

+    0.4404   -1.8559   -0.1739 C   0  0  0

+    3.0992    1.6289    0.3971 C   0  0  0

+    4.7709   -0.0153   -0.0872 C   0  0  0

+   -0.7663   -1.0381    0.0039 C   0  0  0

+    0.3929   -3.0543    0.0073 O   0  0  0

+    3.9920    2.6326    0.0720 C   0  0  0

+    5.6640    0.9887   -0.4124 C   0  0  0

+   -1.9730   -1.6397    0.3825 C   0  0  0

+   -0.7125    0.3467   -0.1992 C   0  0  0

+    5.2737    2.3124   -0.3356 C   0  0  0

+   -3.0940   -0.8777    0.5478 C   0  0  0

+   -1.8473    1.1067   -0.0303 C   0  0  0

+   -3.0431    0.4982    0.3412 C   0  0  0

+   -4.1909    1.2690    0.5118 N   0  0  0

+   -5.3121    0.9691   -0.1734 C   0  0  0

+   -6.5905    1.7149    0.1099 C   0  0  0

+   -5.2921    0.0989   -1.0179 O   0  0  0

+    1.8880    0.0041    0.0000 H   0  0  0

+    1.2722   -0.3084    0.0000 H   0  0  0

+    2.1125    1.8504    0.0000 H   0  0  0

+    5.0695   -0.9815    0.0000 H   0  0  0

+    3.6936    3.5988    0.0000 H   0  0  0

+    6.6509    0.7679    0.0000 H   0  0  0

+   -2.0410   -2.6487    0.0000 H   0  0  0

+    0.1887    0.8055    0.0000 H   0  0  0

+    5.9736    3.0423    0.0000 H   0  0  0

+   -3.9963   -1.3342    0.0000 H   0  0  0

+   -1.7870    2.1162    0.0000 H   0  0  0

+   -4.0248    2.2665    0.0000 H   0  0  0

+   -6.0809    2.5884    0.0000 H   0  0  0

+   -7.4640    2.2245    0.0000 H   0  0  0

+   -7.1001    0.8414    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  8 13  2  0

+ 10 14  1  0

+ 12 15  2  0

+ 13 16  1  0

+ 15 17  1  0

+ 17 18  1  0

+ 18 19  1  0

+ 19 20  1  0

+ 19 21  2  0

+  2  4  1  0

+ 11 14  2  0

+ 16 17  2  0

+  1 22  1  0

+  2 23  1  0

+  6 24  1  0

+  7 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 18 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+134-03-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+   -1.9606   -0.5966    0.7460 C   0  0  2

+   -2.9213    0.1920   -0.1185 C   0  0  0

+   -0.9226    0.3579    1.1132 O   0  0  0

+   -1.3442   -1.7285   -0.0784 C   0  0  2

+   -2.4124    1.4506   -0.1867 C   0  0  0

+   -4.0474   -0.2602   -0.6999 O   0  0  0

+   -1.2321    1.5319    0.5459 C   0  0  0

+   -0.3733   -2.5254    0.7953 C   0  0  0

+   -0.6395   -1.1770   -1.1925 O   0  0  0

+   -2.9765    2.4837   -0.8737 O   0  0  0

+   -0.4948    2.6481    0.6691 O   0  0  0

+    0.2024   -3.5826    0.0253 O   0  0  0

+   11.5304    0.5484   -0.2230 Na  0  3  0

+   -2.6706   -1.1839    0.0000 H   0  0  0

+   -2.0542   -2.3158    0.0000 H   0  0  0

+    0.5432   -2.4304    0.0000 H   0  0  0

+   -0.1081   -1.6430    0.0000 H   0  0  0

+    0.0861   -0.6091    0.0000 H   0  0  0

+   -3.4181    3.2924    0.0000 H   0  0  0

+    0.6430   -4.3918    0.0000 H   0  0  0

+   -4.9024   -0.6035    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  4  9  1  0

+  5 10  1  0

+  7 11  2  0

+  8 12  1  0

+  5  7  1  0

+  1 14  1  0

+  4 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+  6 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99-75-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.1507   -0.1275    0.0039 C   0  0  0

+    0.6581   -1.2654    0.0037 C   0  0  0

+    0.4370    1.1392    0.0017 C   0  0  0

+   -1.6218   -0.2629    0.0004 C   0  0  0

+    2.0313   -1.1317    0.0012 C   0  0  0

+    1.8111    1.2584   -0.0008 C   0  0  0

+   -2.3994    0.8371    0.0007 O   0  0  0

+   -2.1302   -1.3661   -0.0026 O   0  0  0

+    2.6070    0.1263   -0.0010 C   0  0  0

+   -3.8453    0.7040   -0.0028 C   0  0  0

+    4.1076    0.2644   -0.0037 C   0  0  0

+    0.2274   -2.2097    0.0000 H   0  0  0

+   -0.1588    1.9890    0.0000 H   0  0  0

+    2.6338   -1.9768    0.0000 H   0  0  0

+    2.2492    2.1993    0.0000 H   0  0  0

+   -3.9404    1.7375    0.0000 H   0  0  0

+   -4.8788    0.6089    0.0000 H   0  0  0

+   -3.7502   -0.3295    0.0000 H   0  0  0

+    4.2027   -0.7691    0.0000 H   0  0  0

+    5.1411    0.3595    0.0000 H   0  0  0

+    4.0125    1.2979    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  2  0

+  5  9  2  0

+  7 10  1  0

+  9 11  1  0

+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108-70-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    0.6752   -1.2074   -0.0033 C   0  0  0

+   -0.7078   -1.1886   -0.0022 C   0  0  0

+    1.3833   -0.0187   -0.0024 C   0  0  0

+    1.5227   -2.7225    0.0015 Cl  0  0  0

+   -1.3833    0.0189   -0.0002 C   0  0  0

+    0.7080    1.1885   -0.0004 C   0  0  0

+   -0.6754    1.2073    0.0007 C   0  0  0

+   -3.1191    0.0426    0.0006 Cl  0  0  0

+    1.5964    2.6799    0.0006 Cl  0  0  0

+   -1.2388   -2.0802    0.0000 H   0  0  0

+    2.4209   -0.0328    0.0000 H   0  0  0

+   -1.1820    2.1130    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  5  7  2  0

+  5  8  1  0

+  6  9  1  0

+  6  7  1  0

+  2 10  1  0

+  3 11  1  0

+  7 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146177-65-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 40                          1 V2000

+    2.1835   -0.5571    0.0437 C   0  0  0

+    0.7237   -0.5139    0.0402 C   0  0  0

+    2.8920    0.6439   -0.0502 C   0  0  0

+    3.0902   -1.5583    0.1166 N   0  0  0

+    0.0805    0.7458   -0.0584 C   0  0  0

+   -0.0035   -1.6281    0.1277 N   0  0  0

+    4.2328    0.3011   -0.0233 N   0  0  0

+    2.2120    1.8605   -0.1461 C   0  0  0

+    4.3015   -1.0568    0.0805 C   0  0  0

+   -1.2543    0.8044   -0.0630 N   0  0  0

+    0.8562    1.9177   -0.1495 C   0  0  0

+   -1.3152   -1.5554    0.1224 C   0  0  0

+    5.3673    1.2252   -0.0954 C   0  0  0

+    5.4678   -1.7918    0.1345 N   0  0  0

+   -1.9595   -0.3112    0.0242 C   0  0  0

+    0.1702    3.2554   -0.2541 C   0  0  0

+   -3.4410   -0.2478    0.0196 C   0  0  0

+   -4.1798   -1.2013   -0.6786 C   0  0  0

+   -4.1003    0.7625    0.7184 C   0  0  0

+   -5.5586   -1.1372   -0.6794 C   0  0  0

+   -5.4790    0.8165    0.7106 C   0  0  0

+   -6.2071   -0.1294    0.0110 C   0  0  0

+    2.7539    2.7411    0.0000 H   0  0  0

+   -1.8768   -2.4235    0.0000 H   0  0  0

+    6.0203    0.4236    0.0000 H   0  0  0

+    6.1689    1.8782    0.0000 H   0  0  0

+    4.7143    2.0268    0.0000 H   0  0  0

+    5.4278   -2.8250    0.0000 H   0  0  0

+    6.3826   -1.3099    0.0000 H   0  0  0

+    1.0902    3.7272    0.0000 H   0  0  0

+   -0.3016    4.1754    0.0000 H   0  0  0

+   -0.7498    2.7836    0.0000 H   0  0  0

+   -3.7464   -2.1400    0.0000 H   0  0  0

+   -3.5903    1.6619    0.0000 H   0  0  0

+   -6.0748   -2.0331    0.0000 H   0  0  0

+   -5.9173    1.7529    0.0000 H   0  0  0

+   -7.2401   -0.0859    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 10 15  2  0

+ 11 16  1  0

+ 15 17  1  0

+ 17 18  2  0

+ 17 19  1  0

+ 18 20  1  0

+ 19 21  2  0

+ 20 22  2  0

+  7  9  1  0

+  8 11  2  0

+ 12 15  1  0

+ 21 22  1  0

+  8 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57-13-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.0000    0.0102   -0.0014 C   0  0  0

+   -1.1672    0.6841    0.0004 N   0  0  0

+    1.1672    0.6841    0.0004 N   0  0  0

+    0.0000   -1.2057    0.0004 O   0  0  0

+   -1.1672    1.6949    0.0000 H   0  0  0

+   -2.0426    0.1787    0.0000 H   0  0  0

+    2.0426    0.1787    0.0000 H   0  0  0

+    1.1672    1.6949    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+29916-56-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.1287    0.0065    0.0749 C   0  0  0

+   -1.3485    0.0030   -0.0034 N   0  3  0

+    1.0256    1.2267    0.0568 C   0  0  0

+    1.0263   -1.2124    0.1951 C   0  0  0

+   -2.0562   -1.2232    0.0251 O   0  5  0

+   -2.0549    1.2259   -0.1070 O   0  5  0

+    2.4781    0.7156    0.1529 C   0  0  0

+    2.3914   -0.7435   -0.3666 C   0  0  0

+    1.4919    2.2253    0.0000 H   0  0  0

+    0.0777    1.7889    0.0000 H   0  0  0

+    0.0773   -1.7728    0.0000 H   0  0  0

+    1.4879   -2.2132    0.0000 H   0  0  0

+    3.5674    0.5483    0.0000 H   0  0  0

+    2.7458    1.7847    0.0000 H   0  0  0

+    2.6112   -1.8234    0.0000 H   0  0  0

+    3.4907   -0.6656    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  7  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  7 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109-69-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+   -0.7762   -0.2577    0.0000 C   0  0  0

+   -2.0994    0.5104    0.0000 C   0  0  0

+    0.3891    0.7339    0.0000 C   0  0  0

+   -3.2646   -0.4812    0.0000 C   0  0  0

+    1.9484   -0.1712    0.0000 Cl  0  0  0

+   -1.4608   -1.1787    0.0000 H   0  0  0

+    0.0615   -1.0420    0.0000 H   0  0  0

+   -1.4148    1.4314    0.0000 H   0  0  0

+   -2.9371    1.2947    0.0000 H   0  0  0

+    1.0737    1.6549    0.0000 H   0  0  0

+   -0.4486    1.5182    0.0000 H   0  0  0

+   -4.0083    0.3927    0.0000 H   0  0  0

+   -4.1385   -1.2249    0.0000 H   0  0  0

+   -2.5209   -1.3551    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  1  6  1  0

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+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109143-20-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -0.6045   -0.0486    0.0340 C   0  0  0

+   -1.6331   -0.2976    0.9542 C   0  0  0

+    0.7331   -0.0855    0.4471 C   0  0  0

+   -1.2753    0.2159   -1.2441 C   0  0  0

+   -1.3098   -0.5812    2.2802 C   0  0  0

+   -2.8012   -0.1960    0.2871 O   0  0  0

+    1.7598    0.1630   -0.4692 N   0  0  0

+    1.0321   -0.3689    1.7677 C   0  0  0

+   -2.5896    0.1106   -1.0051 C   0  0  0

+    0.0135   -0.6146    2.6771 C   0  0  0

+   -2.2974   -0.8248    3.1840 O   0  0  0

+    2.4969    1.3317    0.0294 C   0  0  0

+    2.6793   -0.9801   -0.3931 C   0  0  0

+   -3.6535    0.2999   -2.0172 N   0  3  0

+   -1.6577   -1.0787    4.4364 C   0  0  0

+    1.8396    2.6105   -0.4936 C   0  0  0

+    2.2131   -2.0746   -1.3551 C   0  0  0

+   -4.8236    0.1825   -1.7001 O   0  0  0

+   -3.3587    0.5730   -3.1670 O   0  5  0

+    2.7444    4.0449    0.1184 Cl  0  0  0

+    3.3417   -3.4776   -1.2617 Cl  0  0  0

+   -1.1509    1.0516    0.0000 H   0  0  0

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+    3.1206    0.7617    0.0000 H   0  0  0

+    3.1682    1.8448    0.0000 H   0  0  0

+    3.3923   -1.4334    0.0000 H   0  0  0

+    3.2426   -0.3504    0.0000 H   0  0  0

+   -1.9694   -1.8640    0.0000 H   0  0  0

+   -0.8724   -1.3904    0.0000 H   0  0  0

+   -1.3460   -0.2934    0.0000 H   0  0  0

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+    1.1683    2.0975    0.0000 H   0  0  0

+    1.5001   -1.6213    0.0000 H   0  0  0

+    1.6498   -2.7043    0.0000 H   0  0  0

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+ 15 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-95-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.1018    0.0001    0.0033 C   0  0  0

+    0.5895   -1.1972    0.0029 C   0  0  0

+    0.5892    1.1971    0.0010 C   0  0  0

+   -1.5820    0.0000    0.0001 N   0  3  0

+    1.9717   -1.1972    0.0002 C   0  0  0

+    1.9718    1.1971   -0.0018 C   0  0  0

+   -2.1910    1.0548    0.0004 O   0  0  0

+   -2.1909   -1.0548   -0.0030 O   0  5  0

+    2.6629    0.0002   -0.0022 C   0  0  0

+    0.0712   -2.0950    0.0000 H   0  0  0

+    0.0709    2.0949    0.0000 H   0  0  0

+    2.4901   -2.0949    0.0000 H   0  0  0

+    2.4901    2.0949    0.0000 H   0  0  0

+    3.6995    0.0003    0.0000 H   0  0  0

+  1  2  1  0

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+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+125239-64-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+   -1.2386    0.5710   -0.0048 C   0  0  0

+   -1.0388   -0.8835   -0.0027 C   0  0  0

+   -0.1911    1.3899   -0.0048 N   0  0  0

+   -2.5549    1.0778   -0.0009 C   0  0  0

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+   -2.1689   -1.7256   -0.0028 C   0  0  0

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+    2.1690    1.7257   -0.0033 C   0  0  0

+   -4.8724    0.7140    0.0089 O   0  0  0

+    2.5549   -1.0779    0.0021 C   0  0  0

+   -4.5302   -2.0190   -0.0054 N   0  0  0

+    3.4174    1.1785   -0.0016 C   0  0  0

+   -4.7560    2.1382    0.0061 C   0  0  0

+    3.6082   -0.2168    0.0020 C   0  0  0

+    4.5302    2.0188   -0.0025 N   0  0  0

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+    4.7559   -2.1383    0.0065 C   0  0  0

+   -2.7204    2.1105    0.0000 H   0  0  0

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+   -4.4016   -3.0569    0.0000 H   0  0  0

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+    3.7135   -2.0531    0.0000 H   0  0  0

+    4.6707   -3.1807    0.0000 H   0  0  0

+    5.7983   -2.2235    0.0000 H   0  0  0

+  1  2  2  0

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+ 18 30  1  0

+ 18 31  1  0

+ 20 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+156215-58-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -0.8720    0.5332    0.0041 C   0  0  0

+   -0.7390   -0.8773    0.0028 C   0  0  0

+    0.2381    1.3275    0.0032 C   0  0  0

+   -2.2357    0.7918    0.0006 N   0  0  0

+    0.4587   -1.4447    0.0011 N   0  0  0

+   -1.9904   -1.3880    0.0036 N   0  0  0

+    1.5006    0.7045    0.0010 C   0  0  0

+   -2.8712   -0.4165   -0.0027 C   0  0  0

+   -2.8724    2.1113    0.0004 C   0  0  0

+    1.5747   -0.7120    0.0006 C   0  0  0

+    2.6833    1.4615   -0.0012 C   0  0  0

+   -4.2350   -0.5895   -0.0067 N   0  0  0

+    2.8397   -1.3285   -0.0009 C   0  0  0

+    3.8887    0.8280   -0.0045 C   0  0  0

+    3.9648   -0.5633   -0.0011 C   0  0  0

+    0.1543    2.3551    0.0000 H   0  0  0

+   -1.9438    2.5594    0.0000 H   0  0  0

+   -3.3205    3.0399    0.0000 H   0  0  0

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+   -4.6341   -1.5402    0.0000 H   0  0  0

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+    4.8889   -1.0205    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+83-67-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+   -0.0334    0.9740   -0.0019 C   0  0  0

+   -0.8244   -0.1680   -0.0013 C   0  0  0

+    1.3449    0.8328   -0.0010 N   0  0  0

+   -0.8565    2.0257    0.0020 N   0  0  0

+   -0.2026   -1.4353    0.0001 C   0  0  0

+   -2.1339    0.2691   -0.0020 N   0  0  0

+    1.8979   -0.3947    0.0004 C   0  0  0

+    2.2018    2.0210   -0.0021 C   0  0  0

+   -2.0994    1.6159    0.0050 C   0  0  0

+    1.1447   -1.5080    0.0009 N   0  0  0

+   -0.8745   -2.4511    0.0011 O   0  0  0

+   -3.3334   -0.5720   -0.0024 C   0  0  0

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+    3.0220    1.4295    0.0000 H   0  0  0

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+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+59703-84-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 64 66                          1 V2000

+   -3.9634    2.3565   -0.8252 C   0  0  1

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+   -2.6267    2.3297   -0.0947 C   0  0  1

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+   -0.2570   -0.6759   -0.0190 C   0  0  1

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+ 29 32  1  0

+ 30 33  1  0

+ 30 34  2  0

+ 33 35  1  0

+ 35 36  1  0

+  3  6  1  0

+  5  8  1  0

+ 24 27  1  0

+ 32 33  1  0

+  1 38  1  0

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+  5 40  1  0

+  7 41  1  0

+ 12 42  1  0

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+ 16 48  1  0

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+ 35 59  1  0

+ 35 60  1  0

+ 36 61  1  0

+ 36 62  1  0

+ 36 63  1  0

+ 15 64  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108-89-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.0163    0.0001    0.0020 C   0  0  0

+   -0.3064   -1.1912    0.0014 C   0  0  0

+   -0.3068    1.1910    0.0011 C   0  0  0

+   -2.5233   -0.0001   -0.0024 C   0  0  0

+    1.0749   -1.1518   -0.0002 C   0  0  0

+    1.0749    1.1518   -0.0005 C   0  0  0

+    1.7170    0.0001   -0.0011 N   0  0  0

+   -0.8056   -2.0998    0.0000 H   0  0  0

+   -0.8061    2.0995    0.0000 H   0  0  0

+   -2.5234    1.0366    0.0000 H   0  0  0

+   -3.5600   -0.0002    0.0000 H   0  0  0

+   -2.5232   -1.0368    0.0000 H   0  0  0

+    1.6127   -2.0381    0.0000 H   0  0  0

+    1.6126    2.0382    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  6  7  2  0

+  2  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+93780-96-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 45                          1 V2000

+   -1.7702    0.0143   -0.2560 C   0  0  0

+   -1.8932   -1.4680   -0.4548 C   0  0  2

+   -0.4872    0.5869   -0.1200 C   0  0  0

+   -2.8666    0.8154   -0.2100 C   0  0  0

+   -3.2297   -2.0815   -0.0844 C   0  0  1

+   -2.0871   -2.1813    0.7681 O   0  0  0

+   -0.3777    2.0354    0.0637 C   0  0  0

+    0.6104   -0.1641   -0.1567 N   0  0  0

+   -4.2386    0.2021   -0.3442 C   0  0  2

+   -2.7562    2.1971   -0.0377 C   0  0  0

+   -4.2811   -1.1146    0.4342 C   0  0  2

+    0.8914    2.6082    0.1987 C   0  0  0

+   -1.5517    2.8098    0.0989 C   0  0  0

+    1.8174    0.3653   -0.0315 C   0  0  0

+   -4.5176   -0.0437   -1.7239 O   0  0  0

+   -4.0527   -0.8619    1.8220 O   0  0  0

+    1.9995    1.7608    0.1498 C   0  0  0

+    3.0056   -0.5016   -0.0801 C   0  0  0

+    3.3460    2.3114    0.2855 C   0  0  0

+    4.2875    0.0704    0.0536 C   0  0  0

+    2.8782   -1.8810   -0.2573 C   0  0  0

+    4.4293    1.5117    0.2395 C   0  0  0

+    5.4172   -0.7572    0.0054 C   0  0  0

+    4.0064   -2.6682   -0.3006 C   0  0  0

+    5.2683   -2.1026   -0.1689 C   0  0  0

+   -0.8670   -1.6485    0.0000 H   0  0  0

+   -3.6501   -3.0348    0.0000 H   0  0  0

+   -4.8020    1.0786    0.0000 H   0  0  0

+   -3.6220    2.7768    0.0000 H   0  0  0

+   -5.2418   -1.5179    0.0000 H   0  0  0

+    1.0104    3.6433    0.0000 H   0  0  0

+   -1.4931    3.8501    0.0000 H   0  0  0

+   -5.2994   -0.7325    0.0000 H   0  0  0

+   -3.3540   -0.0889    0.0000 H   0  0  0

+    3.4747    3.3453    0.0000 H   0  0  0

+    1.9332   -2.3198    0.0000 H   0  0  0

+    5.3813    1.9350    0.0000 H   0  0  0

+    6.3710   -0.3379    0.0000 H   0  0  0

+    3.9087   -3.7055    0.0000 H   0  0  0

+    6.1103   -2.7163    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

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+  7 13  1  0

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+ 14 18  1  0

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+ 21 24  2  0

+ 23 25  2  0

+  5  6  1  0

+  9 11  1  0

+ 10 13  2  0

+ 14 17  2  0

+ 20 22  1  0

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+  5 27  1  0

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+ 15 33  1  0

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+ 19 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+ 23 38  1  0

+ 24 39  1  0

+ 25 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+830-96-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    1.2518   -0.1230    0.2021 C   0  0  0

+    0.1171    0.7918    0.3489 C   0  0  0

+    2.3501    0.6757   -0.1647 C   0  0  0

+    1.4103   -1.5030    0.3435 C   0  0  0

+    0.5702    2.0258    0.0769 C   0  0  0

+   -1.2918    0.4184    0.7318 C   0  0  0

+    1.9023    1.9760   -0.2321 N   0  0  0

+    3.5874    0.0765   -0.3783 C   0  0  0

+    2.6347   -2.0705    0.1303 C   0  0  0

+   -2.0978    0.1069   -0.5308 C   0  0  0

+    3.7225   -1.2861   -0.2289 C   0  0  0

+   -3.5067   -0.2665   -0.1480 C   0  0  0

+   -4.3995   -0.5820   -1.0993 O   0  0  0

+   -3.8326   -0.2820    1.0154 O   0  0  0

+    0.5847   -2.0994    0.0000 H   0  0  0

+    0.0029    2.8717    0.0000 H   0  0  0

+   -1.0616    1.4106    0.0000 H   0  0  0

+   -2.0609    1.0861    0.0000 H   0  0  0

+    2.5091    2.7940    0.0000 H   0  0  0

+    4.4226    0.6594    0.0000 H   0  0  0

+    2.7317   -3.0844    0.0000 H   0  0  0

+   -2.3280   -0.8853    0.0000 H   0  0  0

+   -1.3287   -0.5608    0.0000 H   0  0  0

+    4.6510   -1.7048    0.0000 H   0  0  0

+   -5.3598   -0.9214    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  6 10  1  0

+  8 11  2  0

+ 10 12  1  0

+ 12 13  1  0

+ 12 14  2  0

+  5  7  1  0

+  9 11  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+578-06-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -1.0610    0.4285   -0.0029 C   0  0  0

+   -0.8497   -1.0224   -0.0009 C   0  0  0

+    0.0373    1.2864   -0.0029 C   0  0  0

+   -2.3860    0.9300    0.0011 C   0  0  0

+    0.3794   -1.5291    0.0005 N   0  0  0

+   -1.9787   -1.8671   -0.0010 C   0  0  0

+    1.3135    0.7140   -0.0010 C   0  0  0

+   -3.4398    0.0437    0.0067 C   0  0  0

+   -2.6195    2.3004   -0.0002 N   0  0  0

+    1.4526   -0.7449    0.0002 C   0  0  0

+   -3.2279   -1.3316   -0.0029 C   0  0  0

+    2.4743    1.5125   -0.0003 C   0  0  0

+    2.7520   -1.2952    0.0013 C   0  0  0

+    3.6957    0.9172    0.0020 C   0  0  0

+    3.8310   -0.4707    0.0004 C   0  0  0

+   -0.0886    2.3240    0.0000 H   0  0  0

+   -1.8549   -2.9050    0.0000 H   0  0  0

+   -4.4183    0.4112    0.0000 H   0  0  0

+   -1.8149    2.9676    0.0000 H   0  0  0

+   -3.5996    2.6635    0.0000 H   0  0  0

+   -4.0540   -1.9719    0.0000 H   0  0  0

+    2.3965    2.5548    0.0000 H   0  0  0

+    2.8833   -2.3322    0.0000 H   0  0  0

+    4.5541    1.5136    0.0000 H   0  0  0

+    4.7894   -0.8879    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

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+  7 12  1  0

+ 10 13  1  0

+ 12 14  2  0

+ 13 15  2  0

+  7 10  2  0

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+ 14 15  1  0

+  3 16  1  0

+  6 17  1  0

+  8 18  1  0

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+  9 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+42200-33-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 50                          1 V2000

+   -2.3713    0.2853    0.1303 C   0  0  0

+   -3.3491    1.2490    0.2181 C   0  0  0

+   -1.0303    0.6647    0.0967 C   0  0  0

+   -2.6862   -1.1859    0.0592 C   0  0  0

+   -4.8166    0.9125    0.2687 C   0  0  0

+   -2.9916    2.5909    0.2658 C   0  0  0

+   -0.6789    2.0028    0.1462 C   0  0  0

+   -0.0618   -0.2851    0.0144 O   0  0  0

+   -4.1137   -1.4533    0.5320 C   0  0  1

+   -5.0582   -0.5124   -0.2252 C   0  0  2

+   -1.6648    2.9672    0.2305 C   0  0  0

+    1.1908    0.4026   -0.0011 C   0  0  0

+   -4.4635   -2.8094    0.2477 O   0  0  0

+   -4.7809   -0.5846   -1.6252 O   0  0  0

+    2.3299   -0.6147   -0.0932 C   0  0  0

+    3.6710    0.1215   -0.1098 C   0  0  0

+    2.2803   -1.4887    1.0363 O   0  0  0

+    4.7647   -0.8552   -0.1982 N   0  0  0

+    6.0168   -0.0870   -0.2099 C   0  0  0

+    6.0273    0.8527   -1.4173 C   0  0  0

+    6.1232    0.7344    1.0765 C   0  0  0

+    7.2038   -1.0479   -0.3011 C   0  0  0

+   -2.6307   -2.2297    0.0000 H   0  0  0

+   -1.6442   -1.2682    0.0000 H   0  0  0

+   -4.9150    1.9531    0.0000 H   0  0  0

+   -5.8611    0.9510    0.0000 H   0  0  0

+   -3.7366    3.3241    0.0000 H   0  0  0

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+   -3.8057   -0.4545    0.0000 H   0  0  0

+   -6.0537   -0.8309    0.0000 H   0  0  0

+   -1.4072    3.9802    0.0000 H   0  0  0

+    1.9707    1.0985    0.0000 H   0  0  0

+    0.5875    1.2561    0.0000 H   0  0  0

+   -4.7246   -3.8215    0.0000 H   0  0  0

+   -3.7694   -0.8480    0.0000 H   0  0  0

+    1.3642   -1.0146    0.0000 H   0  0  0

+    4.4509    0.8174    0.0000 H   0  0  0

+    3.0677    0.9750    0.0000 H   0  0  0

+    2.2211   -2.5322    0.0000 H   0  0  0

+    4.6715   -1.8963    0.0000 H   0  0  0

+    7.0725    0.8410    0.0000 H   0  0  0

+    6.0390    1.8979    0.0000 H   0  0  0

+    4.9821    0.8644    0.0000 H   0  0  0

+    7.1598    0.6001    0.0000 H   0  0  0

+    6.2575    1.7710    0.0000 H   0  0  0

+    5.0866    0.8687    0.0000 H   0  0  0

+    6.5461   -1.8603    0.0000 H   0  0  0

+    8.0162   -1.7056    0.0000 H   0  0  0

+    7.8615   -0.2355    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  7  2  0

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+ 21 44  1  0

+ 21 45  1  0

+ 21 46  1  0

+ 22 47  1  0

+ 22 48  1  0

+ 22 49  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+484-78-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+   -1.2082    0.4405    0.1759 C   0  0  0

+   -2.1288   -0.6208    0.1456 C   0  0  0

+    0.1585    0.2184    0.6594 C   0  0  0

+   -1.6029    1.7110   -0.2644 C   0  0  0

+   -3.4243   -0.3947   -0.3165 C   0  0  0

+   -1.7504   -1.8871    0.5739 N   0  0  0

+    1.2953    0.1001   -0.3228 C   0  0  0

+    0.3738    0.1300    1.8500 O   0  0  0

+   -2.8847    1.9127   -0.7224 C   0  0  0

+   -3.7964    0.8680   -0.7414 C   0  0  0

+   -4.3223   -1.4157   -0.3500 O   0  0  0

+    2.6226    0.0530    0.4368 C   0  0  0

+    3.7231   -0.3720   -0.5009 C   0  0  0

+    2.9259    1.3855    0.9757 N   0  0  0

+    4.0170   -1.6738   -0.6445 O   0  0  0

+    4.3410    0.4591   -1.1234 O   0  0  0

+   -0.9531    2.4627    0.0000 H   0  0  0

+   -2.4327   -2.6095    0.0000 H   0  0  0

+   -0.7836   -2.1167    0.0000 H   0  0  0

+    0.7305   -0.7174    0.0000 H   0  0  0

+    1.7412   -0.7879    0.0000 H   0  0  0

+   -3.2241    2.8466    0.0000 H   0  0  0

+   -4.7671    1.0805    0.0000 H   0  0  0

+   -4.9785   -2.1618    0.0000 H   0  0  0

+    2.4232   -0.9205    0.0000 H   0  0  0

+    3.8752    1.6790    0.0000 H   0  0  0

+    2.1971    2.0609    0.0000 H   0  0  0

+    4.2358   -2.6431    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

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+ 12 13  1  0

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+ 13 15  1  0

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+  9 10  2  0

+  4 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+590-88-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.2665   -0.5942    0.1418 C   0  0  0

+   -1.0744   -0.0511   -0.3559 C   0  0  0

+    1.3933    0.3370   -0.3102 C   0  0  0

+   -2.2012   -0.9822    0.0960 C   0  0  0

+   -1.2957    1.2908    0.1993 N   0  0  0

+    2.6808   -0.1845    0.1678 N   0  0  0

+   -0.3006   -1.5193    0.0000 H   0  0  0

+    1.0858   -1.3056    0.0000 H   0  0  0

+   -0.2271    0.6267    0.0000 H   0  0  0

+    1.9604    1.2620    0.0000 H   0  0  0

+    0.5740    1.0484    0.0000 H   0  0  0

+   -2.8924   -0.1458    0.0000 H   0  0  0

+   -3.0376   -1.6734    0.0000 H   0  0  0

+   -1.5100   -1.8186    0.0000 H   0  0  0

+   -0.4568    1.9790    0.0000 H   0  0  0

+   -2.3111    1.6732    0.0000 H   0  0  0

+    2.8309   -1.2591    0.0000 H   0  0  0

+    3.5364    0.4828    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  1  0

+  1  7  1  0

+  1  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+117929-13-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+    0.7407    0.0002    0.0041 C   0  0  0

+   -0.7407    0.0003   -0.0032 C   0  0  0

+    1.4242    1.1997    0.1712 C   0  0  0

+    1.4234   -1.1990   -0.1722 C   0  0  0

+   -1.4241    1.1998   -0.1704 C   0  0  0

+   -1.4235   -1.1989    0.1731 C   0  0  0

+    2.8045    1.1933    0.1602 C   0  0  0

+    0.6557    2.4737    0.3898 C   0  0  0

+    2.8040   -1.1929   -0.1631 C   0  0  0

+    0.6534   -2.4717   -0.3923 C   0  0  0

+   -2.8044    1.1934   -0.1601 C   0  0  0

+   -0.6556    2.4739   -0.3882 C   0  0  0

+   -2.8041   -1.1929    0.1632 C   0  0  0

+   -0.6536   -2.4715    0.3940 C   0  0  0

+    3.4872   -0.0002   -0.0011 C   0  0  0

+   -3.4872   -0.0002    0.0008 C   0  0  0

+    4.9674   -0.0008   -0.0003 N   0  3  0

+   -4.9674   -0.0008   -0.0009 N   0  3  0

+    5.5761   -1.0463   -0.1417 O   0  0  0

+    5.5767    1.0443    0.1416 O   0  5  0

+   -5.5762   -1.0463    0.1400 O   0  0  0

+   -5.5767    1.0443   -0.1432 O   0  5  0

+    3.3260    2.0876    0.0000 H   0  0  0

+    1.6239    2.8401    0.0000 H   0  0  0

+    0.4695    3.4921    0.0000 H   0  0  0

+    3.3251   -2.0874    0.0000 H   0  0  0

+    0.4666   -3.4899    0.0000 H   0  0  0

+    1.6213   -2.8391    0.0000 H   0  0  0

+   -3.3259    2.0877    0.0000 H   0  0  0

+   -0.4692    3.4922    0.0000 H   0  0  0

+   -1.6238    2.8404    0.0000 H   0  0  0

+   -3.3252   -2.0874    0.0000 H   0  0  0

+   -1.6215   -2.8388    0.0000 H   0  0  0

+   -0.4670   -3.4898    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+ 11 16  1  0

+ 15 17  1  0

+ 16 18  1  0

+ 17 19  2  0

+ 17 20  1  0

+ 18 21  2  0

+ 18 22  1  0

+  8 12  1  0

+  9 15  2  0

+ 10 14  1  0

+ 13 16  2  0

+  7 23  1  0

+  8 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 13 32  1  0

+ 14 33  1  0

+ 14 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1953-02-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    0.7510   -0.6276    0.0658 C   0  0  0

+   -0.4513   -0.0495    0.2570 N   0  0  0

+    1.9872   -0.0135    0.6707 C   0  0  0

+    0.8375   -1.6449   -0.5889 O   0  0  0

+   -1.6530   -0.6465   -0.3310 C   0  0  0

+    3.0055   -1.1135    0.9771 C   0  0  0

+    2.7090    1.1698   -0.4994 S   0  0  0

+   -2.8558    0.1869    0.0294 C   0  0  0

+   -4.0747   -0.1717   -0.4033 O   0  0  0

+   -2.7228    1.1778    0.7078 O   0  0  0

+   -0.4578    0.9568    0.0000 H   0  0  0

+    1.3071    0.7283    0.0000 H   0  0  0

+   -2.3564   -1.3663    0.0000 H   0  0  0

+   -1.0609   -1.4603    0.0000 H   0  0  0

+    2.2670   -1.7972    0.0000 H   0  0  0

+    3.6892   -1.8520    0.0000 H   0  0  0

+    3.7440   -0.4298    0.0000 H   0  0  0

+    3.2331    2.0289    0.0000 H   0  0  0

+   -5.0402   -0.4557    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  5  8  1  0

+  8  9  1  0

+  8 10  2  0

+  2 11  1  0

+  3 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3442-62-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.1178    0.3765   -0.0060 C   0  0  0

+    0.1375   -1.0689   -0.0030 C   0  0  0

+    0.8965    1.2349   -0.0053 N   0  0  0

+   -1.4551    0.8284   -0.0038 C   0  0  0

+    1.3844   -1.5280    0.0005 N   0  0  0

+   -0.9640   -1.9517   -0.0034 C   0  0  0

+    2.1432    0.7759   -0.0017 C   0  0  0

+   -2.4679   -0.0751    0.0010 C   0  0  0

+    2.3984   -0.6697    0.0013 C   0  0  0

+   -2.2251   -1.4498   -0.0066 C   0  0  0

+    3.2449    1.6586   -0.0004 C   0  0  0

+   -3.8664    0.4098    0.0033 N   0  3  0

+    3.7358   -1.1218    0.0045 C   0  0  0

+    4.5058    1.1565    0.0037 C   0  0  0

+   -4.7873   -0.3873    0.0076 O   0  0  0

+   -4.0962    1.6059    0.0008 O   0  5  0

+    4.7486   -0.2183    0.0047 C   0  0  0

+   -1.6586    1.8258    0.0000 H   0  0  0

+   -0.8135   -2.9585    0.0000 H   0  0  0

+   -3.0145   -2.0926    0.0000 H   0  0  0

+    3.0945    2.6654    0.0000 H   0  0  0

+    3.9393   -2.1192    0.0000 H   0  0  0

+    5.2952    1.7992    0.0000 H   0  0  0

+    5.7104   -0.5518    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 11 14  2  0

+ 12 15  2  0

+ 12 16  1  0

+ 13 17  2  0

+  7  9  1  0

+  8 10  1  0

+ 14 17  1  0

+  4 18  1  0

+  6 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 17 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2012-00-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -2.2056    0.9527   -0.1103 C   0  0  0

+   -1.5203   -0.7267   -0.1307 P   0  0  0

+   -2.4757    1.6036   -1.2997 C   0  0  0

+   -2.4631    1.5794    1.0944 C   0  0  0

+   -0.6050   -0.9488    1.1751 O   0  0  0

+   -2.7229   -1.7972   -0.1316 O   0  0  0

+   -0.6969   -0.9088   -1.3470 O   0  0  0

+   -2.9979    2.8832   -1.2841 C   0  0  0

+   -2.9855    2.8594    1.1100 C   0  0  0

+    0.6638   -0.6074    0.8281 C   0  0  0

+   -2.1219   -3.0936   -0.1415 C   0  0  0

+   -3.2501    3.5123   -0.0791 C   0  0  0

+    1.0828    0.7109    0.9357 C   0  0  0

+    1.5439   -1.5773    0.3712 C   0  0  0

+   -3.2107   -4.1614   -0.0194 C   0  0  0

+    2.3731    1.0553    0.5829 C   0  0  0

+    2.8335   -1.2278    0.0196 C   0  0  0

+    3.2470    0.0874    0.1227 C   0  0  0

+    4.6290    0.4591   -0.2547 N   0  3  0

+    5.3996   -0.3926   -0.6601 O   0  0  0

+    4.9957    1.6167   -0.1598 O   0  5  0

+   -3.3945    1.2255    0.0000 H   0  0  0

+   -3.3825    1.2029    0.0000 H   0  0  0

+   -3.9189    2.5107    0.0000 H   0  0  0

+   -3.9058    2.4851    0.0000 H   0  0  0

+   -1.5113   -3.8774    0.0000 H   0  0  0

+   -1.2738   -2.5760    0.0000 H   0  0  0

+   -3.6215    4.4338    0.0000 H   0  0  0

+    0.3969    1.4297    0.0000 H   0  0  0

+    1.2649   -2.5309    0.0000 H   0  0  0

+   -3.9064   -3.4521    0.0000 H   0  0  0

+   -3.9200   -4.8571    0.0000 H   0  0  0

+   -2.5150   -4.8707    0.0000 H   0  0  0

+    2.6551    2.0080    0.0000 H   0  0  0

+    3.5219   -1.9442    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+  8 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+ 11 15  1  0

+ 13 16  2  0

+ 14 17  1  0

+ 16 18  1  0

+ 18 19  1  0

+ 19 20  2  0

+ 19 21  1  0

+  9 12  2  0

+ 17 18  2  0

+  3 22  1  0

+  4 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 15 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102822-04-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+    0.0800   -0.0547   -0.0009 C   0  0  0

+   -1.0849    0.8466   -0.0220 C   0  0  0

+    1.2979    0.4439   -0.0050 C   0  0  0

+   -0.1183   -1.5139    0.0310 C   0  0  0

+   -2.4480    0.2886   -0.0175 C   0  0  0

+   -0.9077    2.1505   -0.0446 C   0  0  0

+    2.4628   -0.4574    0.0163 C   0  0  0

+    1.4962    1.9033   -0.0304 C   0  0  0

+   -1.4815   -2.0718    0.0414 C   0  0  0

+    0.9224   -2.3192    0.0498 C   0  0  0

+   -2.6463   -1.1708    0.0076 C   0  0  0

+   -3.4888    1.0938   -0.0353 C   0  0  0

+    0.4555    2.7085   -0.0493 C   0  0  0

+   -2.0726    3.0518   -0.0656 C   0  0  0

+    2.2856   -1.7612    0.0391 C   0  0  0

+    3.7168    0.0560    0.0121 N   0  3  0

+   -1.6439   -3.2666    0.0670 O   0  0  0

+   -3.7624   -1.6277    0.0115 O   0  0  0

+   -3.2905    2.5532   -0.0604 C   0  0  0

+    4.5316   -0.3338   -0.8050 O   0  0  0

+    4.0291    0.9071    0.8254 O   0  5  0

+    2.4775    2.3051    0.0000 H   0  0  0

+    0.7797   -3.3699    0.0000 H   0  0  0

+   -4.4701    0.6920    0.0000 H   0  0  0

+    0.5982    3.7592    0.0000 H   0  0  0

+   -1.9299    4.1025    0.0000 H   0  0  0

+    3.1241   -2.4102    0.0000 H   0  0  0

+   -4.1291    3.2022    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  2  0

+  7 16  1  0

+  9 17  2  0

+ 11 18  2  0

+ 12 19  1  0

+ 16 20  2  0

+ 16 21  1  0

+  8 13  2  0

+  9 11  1  0

+ 10 15  1  0

+ 14 19  2  0

+  8 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 19 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10147-37-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.0365   -0.4766   -0.1046 S   0  0  0

+   -1.3283    0.5276    0.5432 C   0  0  0

+    0.2873   -1.6101    0.7148 O   0  0  0

+   -0.0047   -0.5639   -1.5223 O   0  0  0

+    1.6576    0.6823    0.2258 Cl  0  0  0

+   -1.3912    1.8538   -0.2172 C   0  0  0

+   -2.6470   -0.2269    0.3624 C   0  0  0

+   -0.3873    1.0319    0.0000 H   0  0  0

+   -0.3248    1.9044    0.0000 H   0  0  0

+   -1.4418    2.9202    0.0000 H   0  0  0

+   -2.4576    1.8032    0.0000 H   0  0  0

+   -3.1772    0.6998    0.0000 H   0  0  0

+   -3.5737   -0.7571    0.0000 H   0  0  0

+   -2.1168   -1.1536    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  2  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  6  9  1  0

+  6 10  1  0

+  6 11  1  0

+  7 12  1  0

+  7 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111-69-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.6935   -0.3229    0.0000 C   0  0  0

+   -0.6935    0.3229    0.0000 C   0  0  0

+    1.7647    0.7696    0.0000 C   0  0  0

+   -1.7647   -0.7696    0.0000 C   0  0  0

+    3.0991    0.1483    0.0000 C   0  0  0

+   -3.0991   -0.1483    0.0000 C   0  0  0

+    4.1290   -0.3311    0.0000 N   0  0  0

+   -4.1290    0.3311    0.0000 N   0  0  0

+    0.1174   -1.2646    0.0000 H   0  0  0

+    1.5641   -1.0018    0.0000 H   0  0  0

+   -0.1174    1.2646    0.0000 H   0  0  0

+   -1.5641    1.0018    0.0000 H   0  0  0

+    2.3408    1.7113    0.0000 H   0  0  0

+    0.8941    1.4485    0.0000 H   0  0  0

+   -2.3408   -1.7113    0.0000 H   0  0  0

+   -0.8941   -1.4485    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  3  0

+  6  8  3  0

+  1  9  1  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  3 13  1  0

+  3 14  1  0

+  4 15  1  0

+  4 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+62450-07-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.2722   -0.3043   -0.0022 C   0  0  0

+   -1.2011   -0.3310   -0.0016 C   0  0  0

+    0.6440    1.0539    0.0003 C   0  0  0

+    1.2598   -1.2805    0.0005 C   0  0  0

+   -1.6225    1.0072    0.0012 C   0  0  0

+   -2.1423   -1.3576   -0.0029 C   0  0  0

+   -0.5004    1.8199    0.0023 N   0  0  0

+    2.0008    1.3623    0.0008 C   0  0  0

+    2.5340   -0.9410   -0.0010 N   0  0  0

+    0.8729   -2.7370    0.0056 C   0  0  0

+   -2.9839    1.2930    0.0017 C   0  0  0

+   -3.4869   -1.0546   -0.0013 C   0  0  0

+    2.9237    0.3276   -0.0013 C   0  0  0

+   -3.9048    0.2672   -0.0007 C   0  0  0

+    4.2826    0.6245   -0.0014 N   0  0  0

+   -1.8310   -2.3515    0.0000 H   0  0  0

+   -0.5197    2.8612    0.0000 H   0  0  0

+    2.3180    2.3543    0.0000 H   0  0  0

+   -0.1337   -2.4696    0.0000 H   0  0  0

+    0.6055   -3.7436    0.0000 H   0  0  0

+    1.8795   -3.0044    0.0000 H   0  0  0

+   -3.3077    2.2829    0.0000 H   0  0  0

+   -4.1915   -1.8215    0.0000 H   0  0  0

+   -4.9228    0.4870    0.0000 H   0  0  0

+    4.9839   -0.1455    0.0000 H   0  0  0

+    4.5988    1.6168    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  8 13  2  0

+ 11 14  2  0

+ 13 15  1  0

+  5  7  1  0

+  9 13  1  0

+ 12 14  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+33037-07-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+   -0.6940    0.3722   -0.0555 C   0  0  0

+   -1.9540    1.0018    0.5420 C   0  0  0

+    0.5417    0.9420    0.6440 C   0  0  0

+   -0.7463   -1.4148    0.1782 Cl  0  0  0

+   -3.4101    0.3303   -0.2823 Cl  0  0  0

+    2.1607    0.1331   -0.1238 Br  0  0  0

+   -0.6752    1.5747    0.0000 H   0  0  0

+   -1.1899    1.9305    0.0000 H   0  0  0

+   -2.6887    1.9539    0.0000 H   0  0  0

+    1.3058    1.8707    0.0000 H   0  0  0

+   -0.1930    1.8941    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+161697-03-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    0.2018    0.3671    0.0030 C   0  0  0

+   -0.0838   -1.0224    0.0006 C   0  0  0

+    1.5386    0.7960    0.0022 C   0  0  0

+   -0.8051    1.2485    0.0004 N   0  0  0

+   -1.3560   -1.4335    0.0010 N   0  0  0

+    0.9757   -1.9480   -0.0024 C   0  0  0

+    2.5519   -0.1371   -0.0009 C   0  0  0

+    1.8628    2.2677    0.0051 C   0  0  0

+   -2.0466    0.8185   -0.0043 C   0  0  0

+   -2.3271   -0.5489    0.0034 C   0  0  0

+    2.2608   -1.5080   -0.0032 C   0  0  0

+    3.8805    0.2865   -0.0017 N   0  0  0

+   -3.1797    1.8121   -0.0068 C   0  0  0

+   -3.7601   -1.0155    0.0038 C   0  0  0

+    0.7738   -2.9752    0.0000 H   0  0  0

+    2.8852    2.0425    0.0000 H   0  0  0

+    2.0880    3.2901    0.0000 H   0  0  0

+    0.8404    2.4929    0.0000 H   0  0  0

+    3.0444   -2.2023    0.0000 H   0  0  0

+    4.6546   -0.4183    0.0000 H   0  0  0

+    4.1038    1.3093    0.0000 H   0  0  0

+   -2.4895    2.5992    0.0000 H   0  0  0

+   -3.9668    2.5023    0.0000 H   0  0  0

+   -3.8699    1.0250    0.0000 H   0  0  0

+   -4.0842   -0.0200    0.0000 H   0  0  0

+   -4.7556   -1.3396    0.0000 H   0  0  0

+   -3.4360   -2.0110    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

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+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+15299-08-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 46                          1 V2000

+    0.2526    0.0241    0.0022 C   0  0  0

+   -0.9540   -0.6557    0.0005 C   0  0  0

+    0.0442    1.4634    0.0040 C   0  0  0

+    1.5162   -0.5789   -0.0031 C   0  0  0

+   -2.0194    0.3611   -0.0014 C   0  0  0

+   -0.8845   -2.0655    0.0015 C   0  0  0

+   -1.4217    1.6453    0.0015 C   0  0  0

+    1.1418    2.2696    0.0066 C   0  0  0

+    2.6760    0.3225   -0.0026 C   0  0  0

+    1.5848   -1.9619   -0.0079 C   0  0  0

+   -3.4107    0.2591   -0.0052 C   0  0  0

+    0.3876   -2.7032    0.0015 C   0  0  0

+   -2.0497   -2.8474    0.0031 C   0  0  0

+   -2.2295    2.7782    0.0016 C   0  0  0

+    2.4498    1.7210    0.0055 C   0  0  0

+    3.9786   -0.1718   -0.0111 C   0  0  0

+   -4.1902    1.3957   -0.0055 C   0  0  0

+    0.4406   -4.1125    0.0020 C   0  0  0

+   -1.9547   -4.2051    0.0040 C   0  0  0

+   -3.6030    2.6510   -0.0023 C   0  0  0

+    3.5592    2.5837    0.0085 C   0  0  0

+    5.0422    0.7031   -0.0093 C   0  0  0

+   -0.7104   -4.8347    0.0033 C   0  0  0

+   -4.4697    3.8838   -0.0020 C   0  0  0

+    4.8237    2.0751    0.0046 C   0  0  0

+    1.0182    3.3105    0.0000 H   0  0  0

+    2.5129   -2.4491    0.0000 H   0  0  0

+   -3.8650   -0.6855    0.0000 H   0  0  0

+   -2.9913   -2.3868    0.0000 H   0  0  0

+   -1.7930    3.7312    0.0000 H   0  0  0

+    4.1485   -1.2061    0.0000 H   0  0  0

+   -5.2349    1.3101    0.0000 H   0  0  0

+    1.3672   -4.6025    0.0000 H   0  0  0

+   -2.8279   -4.7849    0.0000 H   0  0  0

+    3.4137    3.6217    0.0000 H   0  0  0

+    6.0224    0.3316    0.0000 H   0  0  0

+   -0.6622   -5.8818    0.0000 H   0  0  0

+   -3.6122    4.4866    0.0000 H   0  0  0

+   -5.0725    4.7413    0.0000 H   0  0  0

+   -5.3272    3.2810    0.0000 H   0  0  0

+    5.6432    2.7286    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 14 20  2  0

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+ 16 22  2  0

+ 18 23  2  0

+ 20 24  1  0

+ 21 25  2  0

+  5  7  2  0

+  9 15  2  0

+ 10 12  1  0

+ 17 20  1  0

+ 19 23  1  0

+ 22 25  1  0

+  8 26  1  0

+ 10 27  1  0

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+ 13 29  1  0

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+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+ 24 38  1  0

+ 24 39  1  0

+ 24 40  1  0

+ 25 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5466-77-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 47                          1 V2000

+    1.7237    1.0903   -0.3523 C   0  0  0

+    0.7398    0.1863   -0.1530 C   0  0  0

+    3.1273    0.7058   -0.1478 C   0  0  0

+   -0.6143    0.5573   -0.3503 C   0  0  0

+    4.1487    1.6405   -0.3536 C   0  0  0

+    3.4471   -0.5952    0.2592 C   0  0  0

+   -1.5971   -0.3456   -0.1512 O   0  0  0

+   -0.8901    1.6896   -0.6990 O   0  0  0

+    5.4619    1.2753   -0.1602 C   0  0  0

+    4.7631   -0.9500    0.4498 C   0  0  0

+   -2.8313    0.3199   -0.4266 C   0  0  0

+    5.7743   -0.0191    0.2388 C   0  0  0

+   -3.9931   -0.6538   -0.2186 C   0  0  0

+    7.0707   -0.3743    0.4277 O   0  0  0

+   -5.3146    0.0587   -0.5135 C   0  0  0

+   -3.8346   -1.8462   -1.1640 C   0  0  0

+    7.0689   -1.7459    0.8287 C   0  0  0

+   -6.1810    0.0688    0.7475 C   0  0  0

+   -3.8156   -3.1424   -0.3513 C   0  0  0

+   -7.4552    0.8737    0.4844 C   0  0  0

+   -8.3216    0.8838    1.7454 C   0  0  0

+    1.4828    2.0838    0.0000 H   0  0  0

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+   -2.2367    1.1514    0.0000 H   0  0  0

+   -3.5813    1.0145    0.0000 H   0  0  0

+   -4.8343   -1.2346    0.0000 H   0  0  0

+   -4.5418    0.7279    0.0000 H   0  0  0

+   -5.6661    1.0186    0.0000 H   0  0  0

+   -2.9231   -2.3090    0.0000 H   0  0  0

+   -3.0006   -1.2551    0.0000 H   0  0  0

+    6.0467   -1.7446    0.0000 H   0  0  0

+    7.0676   -2.7681    0.0000 H   0  0  0

+    8.0911   -1.7472    0.0000 H   0  0  0

+   -6.9837   -0.5642    0.0000 H   0  0  0

+   -5.8517   -0.8989    0.0000 H   0  0  0

+   -4.8377   -3.1574    0.0000 H   0  0  0

+   -3.8006   -4.1645    0.0000 H   0  0  0

+   -2.7935   -3.1274    0.0000 H   0  0  0

+   -6.6525    1.5067    0.0000 H   0  0  0

+   -7.7845    1.8414    0.0000 H   0  0  0

+   -8.3097    1.9060    0.0000 H   0  0  0

+   -9.3438    0.8957    0.0000 H   0  0  0

+   -8.3335   -0.1384    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  1  0

+  8  4  2  0

+  9  5  1  0

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+ 12  9  2  0

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+ 10 12  1  0

+  1 22  1  0

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+ 20 43  1  0

+ 20 44  1  0

+ 21 45  1  0

+ 21 46  1  0

+ 21 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4098-71-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 34                          1 V2000

+   -0.7743    0.5593   -0.0831 C   0  0  0

+   -0.0234   -0.3948   -1.0023 C   0  0  0

+   -0.1394    1.9329   -0.0410 C   0  0  0

+   -2.2049    0.7173   -0.6512 C   0  0  0

+   -0.9127   -0.0383    1.3187 C   0  0  0

+    1.4636   -0.4059   -0.7505 C   0  0  0

+    1.3644    1.9784    0.1111 C   0  0  0

+   -2.8645   -0.5904   -0.6836 N   0  0  0

+    2.0879    0.9639   -0.7584 C   0  0  0

+    1.8658   -1.2296    0.3713 N   0  0  0

+    1.8403    3.3853   -0.3252 C   0  0  0

+    1.7763    1.8071    1.5781 C   0  0  0

+   -3.9187   -0.7749   -0.0377 C   0  0  0

+    2.6482   -2.1882    0.1941 C   0  0  0

+   -4.9374   -0.9531    0.5865 O   0  0  0

+    3.4044   -3.1146    0.0228 O   0  0  0

+   -0.8652   -0.7932    0.0000 H   0  0  0

+    0.1774   -1.3042    0.0000 H   0  0  0

+   -0.0241    2.8570    0.0000 H   0  0  0

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+   -1.1228   -0.9456    0.0000 H   0  0  0

+   -0.0054   -0.2484    0.0000 H   0  0  0

+    2.3948   -0.3935    0.0000 H   0  0  0

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+    2.7407    1.6281    0.0000 H   0  0  0

+    2.7225    3.0869    0.0000 H   0  0  0

+    2.1387    4.2675    0.0000 H   0  0  0

+    0.9581    3.6837    0.0000 H   0  0  0

+    1.4187    0.9472    0.0000 H   0  0  0

+    2.6362    1.4495    0.0000 H   0  0  0

+    2.1339    2.6670    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+  7  9  1  0

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+  9 27  1  0

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+ 11 29  1  0

+ 11 30  1  0

+ 11 31  1  0

+ 12 32  1  0

+ 12 33  1  0

+ 12 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99-09-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.4378    0.1483    0.0033 C   0  0  0

+    0.5301   -0.8370    0.0029 C   0  0  0

+   -0.0698    1.4811    0.0010 C   0  0  0

+   -1.8705   -0.2229    0.0001 N   0  3  0

+    1.8744   -0.4878    0.0001 C   0  0  0

+    1.2679    1.8324   -0.0018 C   0  0  0

+   -2.7247    0.6454    0.0004 O   0  0  0

+   -2.1955   -1.3968   -0.0030 O   0  5  0

+    2.2407    0.8524   -0.0022 C   0  0  0

+    2.8558   -1.4816    0.0001 N   0  0  0

+    0.2534   -1.8366    0.0000 H   0  0  0

+   -0.7985    2.2191    0.0000 H   0  0  0

+    1.5407    2.8330    0.0000 H   0  0  0

+    3.2437    1.1165    0.0000 H   0  0  0

+    2.5811   -2.4817    0.0000 H   0  0  0

+    3.8593   -1.2195    0.0000 H   0  0  0

+  1  2  1  0

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+  6  9  2  0

+  2 11  1  0

+  3 12  1  0

+  6 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5470-37-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -0.8159   -3.2469   -0.3794 C   0  0  0

+   -0.9660   -1.9107    0.3505 C   0  0  0

+    0.3147   -1.1217    0.2242 C   0  0  0

+   -2.0607   -1.1407   -0.2572 N   0  0  0

+    0.3320    0.2125   -0.0044 C   0  0  0

+    1.5964   -1.5903    0.3127 N   0  0  0

+   -2.0917    0.1807    0.3807 C   0  0  0

+    1.7160    0.6192   -0.0702 C   0  0  0

+   -0.9261    1.0331   -0.1421 C   0  0  0

+    2.4779   -0.5611    0.1380 C   0  0  0

+   -3.3965    0.8630    0.0597 C   0  0  0

+    2.3369    1.8538   -0.2825 C   0  0  0

+    3.8699   -0.5155    0.1362 C   0  0  0

+   -4.2165    0.3046   -0.6301 O   0  0  0

+   -3.6478    2.0909    0.5402 O   0  0  0

+    3.7100    1.8681   -0.2791 C   0  0  0

+    4.4574    0.7199   -0.0763 C   0  0  0

+   -1.8370   -3.3616    0.0000 H   0  0  0

+   -0.7012   -4.2680    0.0000 H   0  0  0

+    0.2052   -3.1322    0.0000 H   0  0  0

+   -1.8500   -2.4344    0.0000 H   0  0  0

+   -2.9670   -1.6248    0.0000 H   0  0  0

+    1.8566   -2.5843    0.0000 H   0  0  0

+   -1.1701   -0.2736    0.0000 H   0  0  0

+   -0.2654    1.8200    0.0000 H   0  0  0

+   -1.6279    1.7836    0.0000 H   0  0  0

+    1.7932    2.7257    0.0000 H   0  0  0

+    4.4329   -1.3751    0.0000 H   0  0  0

+   -3.8538    3.0976    0.0000 H   0  0  0

+    4.1951    2.7739    0.0000 H   0  0  0

+    5.4826    0.7882    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  1  0

+  4  2  1  0

+  5  3  2  0

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+  7  4  1  0

+  8  5  1  0

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+ 10  6  1  0

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+ 17 13  1  0

+  7  9  1  0

+  8 10  1  0

+ 16 17  2  0

+  1 18  1  0

+  1 19  1  0

+  1 20  1  0

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+  4 22  1  0

+  6 23  1  0

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+  9 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+41533-75-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+    0.4043   -0.1059   -0.0017 C   0  0  0

+   -0.8314    0.5820   -0.0009 C   0  0  0

+    1.6106    0.5616    0.0000 C   0  0  0

+   -0.0938   -1.8067    0.0023 S   0  0  0

+   -1.9735   -0.3133   -0.0025 C   0  0  0

+   -0.7755    1.9942    0.0011 C   0  0  0

+    1.6234    1.9314    0.0024 C   0  0  0

+    2.8823   -0.1960   -0.0013 N   0  3  0

+   -1.7894   -1.5985    0.0046 N   0  0  0

+   -3.5845    0.3336   -0.0019 Cl  0  0  0

+    0.4243    2.6341    0.0023 C   0  0  0

+    3.9454    0.3985    0.0001 O   0  0  0

+    2.8656   -1.4139   -0.0039 O   0  5  0

+   -1.6660    2.5527    0.0000 H   0  0  0

+    2.5379    2.4498    0.0000 H   0  0  0

+    0.4454    3.6851    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  2  6  1  0

+  3  7  2  0

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+  8 12  2  0

+  8 13  1  0

+  5  9  2  0

+  7 11  1  0

+  6 14  1  0

+  7 15  1  0

+ 11 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+110419-21-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -0.0466    0.8035    0.0127 C   0  0  0

+    0.5983   -0.3172   -0.0057 C   0  0  0

+    0.8727    1.9405    0.0150 C   0  0  0

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+    2.0352   -0.0008   -0.0172 C   0  0  0

+   -0.2235   -1.5425   -0.0102 C   0  0  0

+    2.2044    1.3163   -0.0049 C   0  0  0

+    0.3423    3.1379    0.0324 C   0  0  0

+   -2.2271   -0.1251    0.0149 C   0  0  0

+   -1.9968    2.3481    0.0438 C   0  0  0

+    3.2201   -0.8786   -0.0392 C   0  0  0

+   -1.5401   -1.4355    0.0047 C   0  0  0

+    0.3652   -2.7629   -0.0297 N   0  3  0

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+   -1.1165    3.3330    0.0490 C   0  0  0

+   -3.5801   -0.0515    0.0249 N   0  3  0

+    4.4302   -0.3669   -0.0462 C   0  0  0

+   -0.0211   -3.6129   -0.8119 O   0  0  0

+    1.2806   -3.0098    0.7349 O   0  5  0

+    4.6131    1.0946   -0.0309 C   0  0  0

+   -4.2205   -0.7202    0.8163 O   0  0  0

+   -4.1558    0.6833   -0.7575 O   0  5  0

+    0.9519    3.9510    0.0000 H   0  0  0

+   -2.9945    2.5411    0.0000 H   0  0  0

+    3.0997   -1.8877    0.0000 H   0  0  0

+   -2.1008   -2.2830    0.0000 H   0  0  0

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+   -1.4690    4.2861    0.0000 H   0  0  0

+    5.2407   -0.9800    0.0000 H   0  0  0

+    5.5487    1.4914    0.0000 H   0  0  0

+  1  2  2  0

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+ 14 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+133831-60-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -1.8081   -0.7199    0.0477 C   0  0  0

+   -3.0590   -0.1484   -0.1942 C   0  0  0

+   -0.6730    0.0664    1.1421 S   0  0  0

+   -1.4626   -1.9204   -0.5771 C   0  0  0

+   -3.9428   -0.7686   -1.0518 C   0  0  0

+   -3.4356    1.1202    0.4689 N   0  3  0

+    1.0370   -0.7187    1.4702 S   0  0  0

+   -2.3573   -2.5335   -1.4278 C   0  0  0

+   -3.5922   -1.9557   -1.6726 C   0  0  0

+   -4.5271    1.6175    0.2570 O   0  0  0

+   -2.5270    1.7556    1.3497 O   0  5  0

+    2.3717   -0.3079    0.4798 C   0  0  0

+    2.2147    0.5757   -0.5384 C   0  0  0

+    3.9259   -1.0215    0.7780 Cl  0  0  0

+    3.5681    0.9922   -1.5427 Cl  0  0  0

+    0.6605    1.2893   -0.8366 Cl  0  0  0

+   -0.5144   -2.2610    0.0000 H   0  0  0

+   -4.8940   -0.4365    0.0000 H   0  0  0

+   -2.2752   -3.5377    0.0000 H   0  0  0

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+  1  2  2  0

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+  8  9  1  0

+  4 17  1  0

+  5 18  1  0

+  8 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13593-03-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+   -2.8154    0.7585    0.3433 C   0  0  0

+   -2.9083   -0.4883   -0.3231 C   0  0  0

+   -1.6115    1.2891    0.5908 N   0  0  0

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+    3.2503    0.5673    0.5045 O   0  0  0

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+    1.7451   -0.2254   -1.7695 S   0  0  0

+    3.4500    1.8391   -0.1157 C   0  0  0

+    2.5268   -2.2046    0.5891 C   0  0  0

+    4.8329    2.3770    0.2576 C   0  0  0

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+   -3.9561    2.4090    0.0000 H   0  0  0

+   -4.2397   -2.0300    0.0000 H   0  0  0

+   -6.0196    1.4148    0.0000 H   0  0  0

+    0.1933   -1.1579    0.0000 H   0  0  0

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+ 19 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78-42-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 80 79                          1 V2000

+    0.3888    0.9025    0.3078 P   0  0  0

+   -0.8478    1.4099   -0.5897 O   0  0  0

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+ 29 79  1  0

+ 29 80  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6884-87-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+   -0.8367   -0.0388   -0.0747 C   0  0  0

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+   -3.3337    0.3750    1.0140 N   0  0  0

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+    4.1411   -0.1120   -0.0095 C   0  0  0

+    5.6098    0.2185    0.0600 C   0  0  0

+    3.7853   -1.2373   -0.2890 O   0  0  0

+   -0.2970   -1.7026    0.0000 H   0  0  0

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+ 14 25  1  0

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+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+116374-65-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 46                          1 V2000

+    0.9753    0.5531   -0.2745 C   0  0  0

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+   -6.4787   -1.4040    0.0000 H   0  0  0

+   -5.0083    1.1914    0.0000 H   0  0  0

+   -6.1705    2.0322    0.0000 H   0  0  0

+   -7.0113    0.8700    0.0000 H   0  0  0

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+ 25 43  1  0

+ 25 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+113698-18-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+   -0.7117    0.4812    0.0008 C   0  0  0

+   -1.4807   -0.7104   -0.0100 C   0  0  0

+    0.6808    0.3599    0.0011 C   0  0  0

+   -1.5881    1.5316    0.0141 N   0  0  0

+   -2.8703   -0.2811   -0.0051 C   0  0  0

+   -0.8255   -1.9431   -0.0216 C   0  0  0

+    1.2528   -0.9204   -0.0100 C   0  0  0

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+   -2.8735    1.0693    0.0139 C   0  0  0

+   -4.1080   -1.1408   -0.0091 C   0  0  0

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+   -1.6335   -3.2151   -0.0338 C   0  0  0

+    2.7278   -1.0470   -0.0093 C   0  0  0

+    3.0101    1.3973    0.0124 C   0  0  0

+    1.0592    2.6654    0.0211 O   0  0  0

+   -4.1344    1.9027    0.0261 C   0  0  0

+   -5.3019   -0.2745    0.4109 C   0  0  0

+    3.5711    0.1708    0.0033 C   0  0  0

+    3.2448   -2.1458   -0.0186 O   0  0  0

+   -5.3091    1.0152   -0.3998 C   0  0  0

+    4.9192    0.0514    0.0043 O   0  0  0

+    5.4513    1.3776    0.0174 C   0  0  0

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+ 20 35  1  0

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+ 22 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+123-73-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+   -0.1480   -0.2722    0.0000 C   0  0  0

+   -1.2794    0.4356    0.0000 C   0  0  0

+    1.1437    0.4138    0.0000 C   0  0  0

+   -2.6104   -0.2713    0.0000 C   0  0  0

+    2.1724   -0.2296    0.0000 O   0  0  0

+   -0.1851   -1.3205    0.0000 H   0  0  0

+   -1.2423    1.4839    0.0000 H   0  0  0

+    1.1808    1.4621    0.0000 H   0  0  0

+   -3.1024    0.6551    0.0000 H   0  0  0

+   -3.5368   -0.7633    0.0000 H   0  0  0

+   -2.1184   -1.1977    0.0000 H   0  0  0

+  1  2  2  0

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+  2  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3930-19-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 59 62                          1 V2000

+   -2.2126   -0.8380   -0.2176 C   0  0  0

+   -3.2935    0.1595   -0.3992 C   0  0  0

+   -0.8645   -0.4784   -0.3843 C   0  0  0

+   -2.5066   -2.1564    0.1288 C   0  0  0

+   -3.7373    0.9178    0.6883 C   0  0  0

+   -3.8665    0.3482   -1.6564 C   0  0  0

+    0.1268   -1.4554   -0.2020 C   0  0  0

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+   -4.7497    1.8506    0.5110 C   0  0  0

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+   -0.1998   -2.6955    0.1220 N   0  0  0

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+ 37 58  1  0

+ 37 59  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4430-25-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+    0.0720    1.2367   -1.8788 Br  0  0  0

+    1.3159    0.4608   -0.6844 C   0  0  0

+    0.8890   -0.0133    0.5461 C   0  0  0

+    2.6479    0.3630   -1.0436 C   0  0  0

+   -0.4753   -0.0595    1.1805 C   0  0  0

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+    3.2154    1.0128   -2.7264 Br  0  0  0

+    3.5687   -0.2060   -0.1819 C   0  0  0

+   -0.4057   -0.2149    2.6048 O   0  0  0

+   -1.2061    1.2196    0.8630 C   0  0  0

+   -1.2462   -1.2166    0.5992 C   0  0  0

+    0.8895   -1.0192    2.8391 S   0  0  0

+    3.1487   -0.6765    1.0544 C   0  0  0

+    5.3866   -0.3411   -0.6847 Br  0  0  0

+   -2.3548    1.1853    0.0947 C   0  0  0

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+   -2.2339   -1.8319    1.3454 C   0  0  0

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+    4.3903   -1.4602    2.2461 Br  0  0  0

+   -3.0276    2.3573   -0.1977 C   0  0  0

+   -1.3981    3.5993    1.0563 C   0  0  0

+   -2.9432   -2.8933    0.8145 C   0  0  0

+   -1.6741   -2.7178   -1.2175 C   0  0  0

+   -4.5985    2.3095   -1.2493 Br  0  0  0

+   -2.5488    3.5685    0.2807 C   0  0  0

+   -0.7453    5.2469    1.7161 Br  0  0  0

+   -4.2937   -3.7348    1.8362 Br  0  0  0

+   -2.6627   -3.3409   -0.4686 C   0  0  0

+   -1.2927   -3.3199   -2.9691 Br  0  0  0

+   -3.2082    4.7223   -0.0053 O   0  0  0

+   -3.3584   -4.3843   -0.9931 O   0  0  0

+   -2.8257    0.3433    0.0000 H   0  0  0

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+ 15 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+ 32 38  1  0

+ 33 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+609-19-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.0004   -0.4712   -0.0019 C   0  0  0

+   -1.1992    0.2210   -0.0009 C   0  0  0

+    1.1996    0.2200   -0.0012 C   0  0  0

+   -0.0012   -2.2072    0.0033 Cl  0  0  0

+   -1.2000    1.6038    0.0002 C   0  0  0

+   -2.7024   -0.6475   -0.0018 Cl  0  0  0

+    1.2018    1.6024    0.0004 C   0  0  0

+    2.7019   -0.6500   -0.0018 Cl  0  0  0

+    0.0011    2.2973    0.0008 C   0  0  0

+    0.0018    3.6565    0.0024 O   0  0  0

+   -2.1003    2.1232    0.0000 H   0  0  0

+    2.1026    2.1209    0.0000 H   0  0  0

+    0.0023    4.6959    0.0000 H   0  0  0

+  1  2  2  0

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+  9 10  1  0

+  7  9  1  0

+  5 11  1  0

+  7 12  1  0

+ 10 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+75586-69-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -2.1285    0.9251   -0.3240 C   0  0  0

+   -2.8051   -0.2110    0.3098 C   0  0  0

+   -0.8229    0.7741   -0.7993 C   0  0  0

+   -2.8093    2.1531   -0.4363 C   0  0  0

+   -2.1905   -1.3818    0.4369 N   0  3  0

+   -4.1241   -0.0317    0.7820 C   0  0  0

+   -0.2136   -0.4733   -0.6457 C   0  0  0

+   -4.0815    2.2616    0.0455 C   0  0  0

+   -0.9503   -1.5654   -0.0019 C   0  0  0

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+    1.1008   -0.7074   -1.0986 C   0  0  0

+   -4.7534    3.4804   -0.0674 N   0  0  0

+   -0.3092   -2.8151    0.1399 C   0  0  0

+    1.6572   -1.9351   -0.9306 C   0  0  0

+    0.9590   -2.9754   -0.3173 C   0  0  0

+   10.2502    1.1773    0.3821 Cl  0  0  0

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+   -0.8784   -3.6273    0.0000 H   0  0  0

+    2.6455   -2.0171    0.0000 H   0  0  0

+    1.3697   -3.8781    0.0000 H   0  0  0

+   11.2419    1.1773    0.0000 H   0  0  0

+  1  2  2  0

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+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+69177-41-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+197202                          1 V2000

+   -6.3470    0.0896   -0.8518 C   0  0  1

+   -5.1449   -0.6214   -0.2272 C   0  0  2

+   -5.9226    1.3272   -1.4266 O   0  0  0

+   -6.9453   -0.7835   -1.9246 C   0  0  0

+   -5.6060   -1.7905    0.5256 N   0  0  0

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+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4792-83-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 40                          1 V2000

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+ 20 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 21 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+116505-02-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+    1.4063   -0.3691   -0.1435 C   0  0  0

+    2.7193   -0.0232   -0.4790 N   0  0  0

+    0.7798    0.2451    0.9337 C   0  0  0

+    0.7265   -1.3230   -0.8913 C   0  0  0

+    3.0621    1.1456   -0.4713 O   0  0  0

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+   -0.5689   -1.6644   -0.5604 C   0  0  0

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+    3.9600    0.9350    1.5377 O   0  0  0

+   -2.8477   -1.4903    0.9437 S   0  0  0

+   -3.7205   -0.1734    0.1634 C   0  0  0

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+   -3.0426    0.7245   -0.6521 C   0  0  0

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+ 20 35  1  0

+ 21 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96910-73-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 39                          1 V2000

+    1.3045    0.9557   -0.1949 C   0  0  2

+    0.8383   -0.4688   -0.5878 C   0  0  2

+    2.5399    0.6979    0.6997 C   0  0  0

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+    2.1186   -1.3115   -0.6711 C   0  0  0

+    0.2529   -0.4171   -1.8904 O   0  0  0

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+   -3.4698   -0.9220    1.5330 O   0  0  0

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+ 13 35  1  0

+ 13 36  1  0

+ 15 37  1  0

+ 16 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92-94-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -1.3860    0.0009   -0.0017 C   0  0  0

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+ 17 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-32-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+   -0.3106   -0.2137   -0.0014 C   0  0  0

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+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+90-13-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+    1.2229    0.7808    0.0025 C   0  0  0

+    0.2016   -0.2019    0.0018 C   0  0  0

+    0.8704    2.1410    0.0012 C   0  0  0

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+    1.6166    2.8792    0.0000 H   0  0  0

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+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+212-54-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+    0.4161    0.0928   -0.0009 C   0  0  0

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+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+26530-20-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 33                          1 V2000

+    2.2713    0.0132   -0.3893 N   0  0  0

+    3.0082   -1.0021    0.1078 C   0  0  0

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+   -4.6092    0.8887    0.0000 H   0  0  0

+   -5.5996    0.9028    0.0000 H   0  0  0

+   -6.9663   -0.7983    0.0000 H   0  0  0

+   -5.9760   -0.8124    0.0000 H   0  0  0

+   -7.5198    1.0528    0.0000 H   0  0  0

+   -8.5478    0.1800    0.0000 H   0  0  0

+   -7.6750   -0.8480    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  8  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+  5  7  2  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 14 32  1  0

+ 14 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+321-14-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.7902    0.1269    0.0021 C   0  0  0

+   -0.9170   -1.2690    0.0201 C   0  0  0

+    0.4825    0.7048   -0.0098 C   0  0  0

+   -1.9919    0.9803   -0.0105 C   0  0  0

+    0.2204   -2.0628    0.0261 C   0  0  0

+   -2.1470   -1.8412    0.0322 O   0  0  0

+    1.6023   -0.0994   -0.0036 C   0  0  0

+   -1.8697    2.3178    0.0991 O   0  0  0

+   -3.0928    0.4777   -0.1198 O   0  0  0

+    1.4717   -1.4797    0.0143 C   0  0  0

+    3.1825    0.6192   -0.0183 Cl  0  0  0

+    0.5845    1.7396    0.0000 H   0  0  0

+    0.1304   -3.0987    0.0000 H   0  0  0

+   -3.0898   -2.2798    0.0000 H   0  0  0

+   -1.7751    3.3533    0.0000 H   0  0  0

+    2.3213   -2.0792    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  5 10  2  0

+  7 11  1  0

+  7 10  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95-70-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.7206    0.7999    0.0018 C   0  0  0

+   -1.1458   -0.5218    0.0004 C   0  0  0

+    0.6295    1.0910    0.0018 C   0  0  0

+   -1.7323    1.9168   -0.0028 C   0  0  0

+   -0.2135   -1.5512   -0.0011 C   0  0  0

+   -2.5143   -0.8169    0.0009 N   0  0  0

+    1.5615    0.0619    0.0003 C   0  0  0

+    1.1362   -1.2602   -0.0012 C   0  0  0

+    2.9301    0.3570   -0.0002 N   0  0  0

+    0.9485    2.0826    0.0000 H   0  0  0

+   -0.9603    2.6161    0.0000 H   0  0  0

+   -2.4316    2.6888    0.0000 H   0  0  0

+   -2.5043    1.2175    0.0000 H   0  0  0

+   -0.5325   -2.5428    0.0000 H   0  0  0

+   -3.2136   -0.0449    0.0000 H   0  0  0

+   -2.8333   -1.8085    0.0000 H   0  0  0

+    1.8354   -2.0322    0.0000 H   0  0  0

+    3.6293   -0.4150    0.0000 H   0  0  0

+    3.2491    1.3486    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  7  8  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3397-62-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -1.1639    1.1498    0.0020 C   0  0  0

+   -1.8296    0.0001    0.0011 N   0  0  0

+    0.1671    1.1465    0.0017 N   0  0  0

+   -1.8516    2.3462   -0.0025 N   0  0  0

+   -1.1638   -1.1499   -0.0002 C   0  0  0

+    0.8270    0.0000    0.0005 C   0  0  0

+    0.1668   -1.1466   -0.0004 N   0  0  0

+   -1.8516   -2.3462   -0.0007 N   0  0  0

+    2.5630    0.0000   -0.0004 Cl  0  0  0

+   -1.3510    3.2095    0.0000 H   0  0  0

+   -2.8496    2.3481    0.0000 H   0  0  0

+   -2.8496   -2.3480    0.0000 H   0  0  0

+   -1.3511   -3.2095    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  5  7  2  0

+  5  8  1  0

+  6  9  1  0

+  6  7  1  0

+  4 10  1  0

+  4 11  1  0

+  8 12  1  0

+  8 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6358-53-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 41                          1 V2000

+    2.7862   -0.5453    0.0859 C   0  0  0

+    1.7241    0.3226   -0.4214 C   0  0  0

+    4.1239   -0.0819    0.0515 C   0  0  0

+    2.5064   -1.8140    0.6064 C   0  0  0

+    0.4273   -0.0850   -0.4065 N   0  0  0

+    2.0718    1.5797   -0.9221 C   0  0  0

+    4.4025    1.1956   -0.4661 C   0  0  0

+    5.1493   -0.9108    0.5374 C   0  0  0

+    3.5257   -2.5924    1.0694 C   0  0  0

+   -0.4875    0.6915    0.0671 N   0  0  0

+    3.4039    1.9902   -0.9343 C   0  0  0

+    1.1072    2.4058   -1.3997 O   0  0  0

+    4.8428   -2.1421    1.0321 C   0  0  0

+   -1.7894    0.2823    0.0820 C   0  0  0

+   -2.7872    1.1238    0.5962 C   0  0  0

+   -2.1363   -0.9748   -0.4202 C   0  0  0

+   -4.1058    0.7013    0.6072 C   0  0  0

+   -2.4605    2.3496    1.0823 O   0  0  0

+   -3.4580   -1.3823   -0.4021 C   0  0  0

+   -4.4396   -0.5457    0.1134 C   0  0  0

+   -3.6764    2.9554    1.5260 C   0  0  0

+   -3.7973   -2.6050   -0.8908 O   0  0  0

+   -5.2120   -2.7337   -0.7358 C   0  0  0

+    1.5871   -2.1504    0.0000 H   0  0  0

+    5.3248    1.5239    0.0000 H   0  0  0

+    6.0775   -0.5996    0.0000 H   0  0  0

+    3.3684   -3.5586    0.0000 H   0  0  0

+    3.5855    2.9522    0.0000 H   0  0  0

+    0.3637    3.0426    0.0000 H   0  0  0

+    5.5640   -2.8041    0.0000 H   0  0  0

+   -1.4338   -1.6566    0.0000 H   0  0  0

+   -4.8146    1.3765    0.0000 H   0  0  0

+   -5.3743   -0.8366    0.0000 H   0  0  0

+   -3.2398    3.8316    0.0000 H   0  0  0

+   -4.5526    3.3920    0.0000 H   0  0  0

+   -4.1130    2.0792    0.0000 H   0  0  0

+   -5.3007   -1.7588    0.0000 H   0  0  0

+   -6.1869   -2.8224    0.0000 H   0  0  0

+   -5.1233   -3.7086    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  8 13  2  0

+ 10 14  1  0

+ 14 15  1  0

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+ 15 17  2  0

+ 15 18  1  0

+ 16 19  1  0

+ 17 20  1  0

+ 18 21  1  0

+ 19 22  1  0

+ 22 23  1  0

+  7 11  1  0

+  9 13  1  0

+ 19 20  2  0

+  4 24  1  0

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+ 16 31  1  0

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+ 21 34  1  0

+ 21 35  1  0

+ 21 36  1  0

+ 23 37  1  0

+ 23 38  1  0

+ 23 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+607-59-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 40                          1 V2000

+    3.0013   -0.3240   -0.0009 C   0  0  0

+    1.9060    0.6445   -0.0005 C   0  0  0

+    4.3351    0.1524   -0.0007 C   0  0  0

+    2.7591   -1.7025    0.0042 C   0  0  0

+    0.6090    0.2279   -0.0003 N   0  0  0

+    2.2165    2.0002    0.0001 C   0  0  0

+    4.5742    1.5369    0.0004 C   0  0  0

+    5.3940   -0.7720   -0.0011 C   0  0  0

+    3.8098   -2.5713    0.0036 C   0  0  0

+   -0.3468    1.0943    0.0001 N   0  0  0

+    3.5387    2.4210    0.0003 C   0  0  0

+    5.1227   -2.1063   -0.0016 C   0  0  0

+   -1.6452    0.6772    0.0004 C   0  0  0

+   -2.6834    1.6154    0.0008 C   0  0  0

+   -1.9430   -0.6904   -0.0056 C   0  0  0

+   -3.9926    1.1904    0.0010 C   0  0  0

+   -3.2545   -1.1071   -0.0053 C   0  0  0

+   -4.2845   -0.1705    0.0009 C   0  0  0

+   -5.6103   -0.5963    0.0012 N   0  0  0

+   -5.9197   -2.0283    0.0011 C   0  0  0

+   -6.6957    0.3876    0.0016 C   0  0  0

+    1.7794   -2.0634    0.0000 H   0  0  0

+    1.4482    2.7073    0.0000 H   0  0  0

+    5.5563    1.8915    0.0000 H   0  0  0

+    6.3830   -0.4374    0.0000 H   0  0  0

+    3.6277   -3.5994    0.0000 H   0  0  0

+    3.7454    3.4445    0.0000 H   0  0  0

+    5.9108   -2.7912    0.0000 H   0  0  0

+   -2.4653    2.6365    0.0000 H   0  0  0

+   -1.1711   -1.3935    0.0000 H   0  0  0

+   -4.7678    1.8899    0.0000 H   0  0  0

+   -3.4774   -2.1272    0.0000 H   0  0  0

+   -6.9403   -1.8078    0.0000 H   0  0  0

+   -6.1402   -3.0489    0.0000 H   0  0  0

+   -4.8991   -2.2488    0.0000 H   0  0  0

+   -5.9945    1.1612    0.0000 H   0  0  0

+   -7.4693    1.0888    0.0000 H   0  0  0

+   -7.3969   -0.3860    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 17 18  1  0

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+ 16 31  1  0

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+ 20 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96-69-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 55 56                          1 V2000

+   -3.6156    0.8311   -1.3677 C   0  0  0

+   -2.8277    0.0683   -0.3341 C   0  0  0

+   -3.0530    0.5342   -2.7592 C   0  0  0

+   -5.0832    0.4025   -1.3089 C   0  0  0

+   -3.5105    2.3310   -1.0845 C   0  0  0

+   -3.1540    0.1822    1.0097 C   0  0  0

+   -1.7851   -0.7479   -0.7250 C   0  0  0

+   -2.4294   -0.5189    1.9621 C   0  0  0

+   -4.1847    0.9822    1.3932 O   0  0  0

+   -1.0589   -1.4511    0.2282 C   0  0  0

+   -1.3825   -1.3316    1.5738 C   0  0  0

+    0.2716   -2.4936   -0.2694 S   0  0  0

+   -0.5951   -2.0928    2.6089 C   0  0  0

+    1.5890   -1.3235   -0.2819 C   0  0  0

+    2.8651   -1.7173   -0.6656 C   0  0  0

+    1.3513   -0.0053    0.0862 C   0  0  0

+    3.8965   -0.7996   -0.6750 C   0  0  0

+    3.1232   -3.1456   -1.0707 C   0  0  0

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+    4.6759    1.4185   -0.3113 O   0  0  0

+    0.6507    2.5110    0.8395 C   0  0  0

+    2.9947    2.6972    1.6842 C   0  0  0

+    2.4741    3.2670   -0.6921 C   0  0  0

+   -3.5203   -0.3514    0.0000 H   0  0  0

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+   -1.2910   -2.8127    0.0000 H   0  0  0

+    0.1248   -2.7887    0.0000 H   0  0  0

+    0.1008   -1.3729    0.0000 H   0  0  0

+    0.4052    0.3224    0.0000 H   0  0  0

+    4.8429   -1.1265    0.0000 H   0  0  0

+    2.1379   -3.3237    0.0000 H   0  0  0

+    3.3013   -4.1309    0.0000 H   0  0  0

+    4.1085   -2.9675    0.0000 H   0  0  0

+    5.4245    2.0835    0.0000 H   0  0  0

+    0.7652    3.5057    0.0000 H   0  0  0

+   -0.3440    2.6255    0.0000 H   0  0  0

+    0.5362    1.5163    0.0000 H   0  0  0

+    3.3749    1.7709    0.0000 H   0  0  0

+    3.9210    3.0774    0.0000 H   0  0  0

+    2.6145    3.6235    0.0000 H   0  0  0

+    3.4117    2.9155    0.0000 H   0  0  0

+    2.8256    4.2046    0.0000 H   0  0  0

+    1.5365    3.6185    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+  2  7  2  0

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+ 10 11  2  0

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+ 24 51  1  0

+ 24 52  1  0

+ 25 53  1  0

+ 25 54  1  0

+ 25 55  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+512-56-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+   -0.0037    0.1710    0.0348 P   0  0  0

+   -1.3196    0.2306   -0.8909 O   0  0  0

+    0.0151   -1.2160    0.8521 O   0  0  0

+    1.3093    0.2656   -0.8921 O   0  0  0

+   -0.0184    1.3043    0.9866 O   0  0  0

+   -2.4226    0.5023   -0.0239 C   0  0  0

+    0.0414   -2.2660   -0.1168 C   0  0  0

+    2.4090    0.5442   -0.0232 C   0  0  0

+   -2.2188    1.3296    0.0000 H   0  0  0

+   -3.2499    0.7061    0.0000 H   0  0  0

+   -2.6264   -0.3250    0.0000 H   0  0  0

+   -0.8103   -2.2873    0.0000 H   0  0  0

+    0.0627   -3.1177    0.0000 H   0  0  0

+    0.8931   -2.2447    0.0000 H   0  0  0

+    2.6182   -0.2817    0.0000 H   0  0  0

+    3.2349    0.7534    0.0000 H   0  0  0

+    2.1998    1.3701    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

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+  3  7  1  0

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+  6 10  1  0

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+  7 12  1  0

+  7 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+525-03-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.7419   -0.6373   -0.0011 C   0  0  0

+   -0.7420   -0.6369   -0.0003 C   0  0  0

+    1.2057    0.6591   -0.2086 C   0  0  0

+    1.6605   -1.6742    0.1694 C   0  0  0

+   -1.2055    0.6592   -0.2072 C   0  0  0

+   -1.6611   -1.6747    0.1656 C   0  0  0

+    0.0001    1.5555   -0.3511 C   0  0  0

+    2.5597    0.9144   -0.2498 C   0  0  0

+    3.0139   -1.4096    0.1258 C   0  0  0

+   -2.5599    0.9149   -0.2479 C   0  0  0

+   -3.0140   -1.4098    0.1237 C   0  0  0

+    0.0008    2.5523    0.7279 N   0  0  0

+    3.4650   -0.1193   -0.0847 C   0  0  0

+   -3.4651   -0.1184   -0.0830 C   0  0  0

+    1.3291   -2.6532    0.0000 H   0  0  0

+   -1.3298   -2.6537    0.0000 H   0  0  0

+   -0.9232    2.0200    0.0000 H   0  0  0

+    2.8971    1.8913    0.0000 H   0  0  0

+    3.6906   -2.1909    0.0000 H   0  0  0

+   -2.8972    1.8919    0.0000 H   0  0  0

+   -3.6909   -2.1909    0.0000 H   0  0  0

+    0.8963    3.0685    0.0000 H   0  0  0

+   -0.8939    3.0697    0.0000 H   0  0  0

+    4.4797    0.0774    0.0000 H   0  0  0

+   -4.4797    0.0785    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  3  7  1  0

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+  4  9  1  0

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+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+598-55-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.4485   -0.0024   -0.0013 C   0  0  0

+   -0.7168    0.6719    0.0009 O   0  0  0

+    1.6164    0.6704    0.0000 N   0  0  0

+    0.4473   -1.2175    0.0005 O   0  0  0

+   -1.9750   -0.0528   -0.0006 C   0  0  0

+    2.4909    0.1644    0.0000 H   0  0  0

+    1.6174    1.6807    0.0000 H   0  0  0

+   -2.4793    0.8227    0.0000 H   0  0  0

+   -2.8505   -0.5571    0.0000 H   0  0  0

+   -1.4707   -0.9283    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  5  8  1  0

+  5  9  1  0

+  5 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+17902-23-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -0.3348    0.3841   -0.0288 N   0  0  0

+   -1.7892    0.5584   -0.0472 C   0  0  0

+    0.4662    1.4651   -0.0327 C   0  0  0

+    0.1975   -0.8789   -0.0020 C   0  0  0

+   -2.3716   -0.1167   -1.3041 C   0  0  0

+   -2.3649   -0.0968    1.0954 O   0  0  0

+    1.8056    1.3344   -0.0161 N   0  0  0

+   -0.0272    2.5763   -0.0520 O   0  0  0

+    1.5385   -1.0385    0.0155 C   0  0  0

+   -3.3607   -1.1688   -0.7459 C   0  0  0

+   -3.6417   -0.6265    0.6787 C   0  0  0

+    2.3694    0.1098    0.0053 C   0  0  0

+    2.0805   -2.2757    0.0427 F   0  0  0

+    3.5814   -0.0085    0.0204 O   0  0  0

+   -2.1504    1.5028    0.0000 H   0  0  0

+   -0.4105   -1.6868    0.0000 H   0  0  0

+   -2.0661   -1.0806    0.0000 H   0  0  0

+   -1.3811   -0.3200    0.0000 H   0  0  0

+    2.3917    2.1583    0.0000 H   0  0  0

+   -4.2004   -1.7320    0.0000 H   0  0  0

+   -2.7066   -1.9398    0.0000 H   0  0  0

+   -4.0554    0.2961    0.0000 H   0  0  0

+   -4.5522   -1.0661    0.0000 H   0  0  0

+  1  2  1  0

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+  5 18  1  0

+  7 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+132-98-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 44                          1 V2000

+    0.6276   -2.4289    0.0551 N   0  0  0

+   -0.2114   -2.4277   -1.1518 C   0  0  1

+    1.4072   -1.2273    0.3173 C   0  0  2

+   -0.4790   -2.6475    0.8058 C   0  0  0

+   -1.4763   -2.4403   -0.3027 C   0  0  1

+    0.0373   -0.7501   -1.8541 S   0  0  0

+    1.5460   -0.2904   -0.9015 C   0  0  0

+    2.7771   -1.6151    0.8112 C   0  0  0

+   -0.6193   -2.9199    1.9793 O   0  0  0

+   -2.0228   -1.0835   -0.2205 N   0  0  0

+    1.5059    1.1791   -0.4772 C   0  0  0

+    2.8175   -0.5988   -1.6945 C   0  0  0

+    3.2047   -2.7428    0.6061 O   0  0  0

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+   -3.3508   -0.8992   -0.0831 C   0  0  0

+   -3.9130    0.4965    0.0014 C   0  0  0

+   -4.0934   -1.8564   -0.0273 O   0  0  0

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+   -5.3409    4.0674    0.2222 C   0  0  0

+   -6.6935    4.3189    0.3577 C   0  0  0

+   13.1573    2.7598    0.1854 K   0  3  0

+   -0.2070   -3.4609    0.0000 H   0  0  0

+    0.4407   -0.8621    0.0000 H   0  0  0

+   -2.1390   -3.2329    0.0000 H   0  0  0

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+   -2.9175    0.7730    0.0000 H   0  0  0

+   -4.0764    1.5167    0.0000 H   0  0  0

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+  1  2  1  0

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+ 20 38  1  0

+ 21 39  1  0

+ 22 40  1  0

+ 23 41  1  0

+ 24 42  1  0

+ 14 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3018-12-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  6  5                          1 V2000

+   -0.0584    0.0000   -0.5604 C   0  0  0

+   -1.4672    0.0000   -0.1335 C   0  0  0

+    0.7632    1.4721    0.0788 Cl  0  0  0

+    0.7631   -1.4722    0.0788 Cl  0  0  0

+   -2.5544    0.0001    0.1959 N   0  0  0

+    1.1021    0.0000    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  3  0

+  1  6  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+32692-19-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -1.2014    0.6381    0.0027 C   0  0  0

+   -1.6466   -0.6744    0.0017 C   0  0  0

+    0.1514    0.9191    0.0019 C   0  0  0

+   -2.4046    1.5540   -0.0015 C   0  0  0

+   -0.7079   -1.7086   -0.0002 C   0  0  0

+   -3.0406   -0.7453    0.0027 N   0  0  0

+    1.0744   -0.1099    0.0000 C   0  0  0

+   -3.6131    0.6036   -0.0051 C   0  0  0

+    0.6406   -1.4232   -0.0010 C   0  0  0

+    2.5231    0.1928   -0.0003 N   0  3  0

+    3.3350   -0.7151   -0.0020 O   0  0  0

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+   -3.5921   -1.6264    0.0000 H   0  0  0

+   -4.1811    1.4742    0.0000 H   0  0  0

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+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-37-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -0.8782   -0.1838    0.0614 C   0  0  0

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+   -1.1007   -1.5454    0.0599 C   0  0  0

+   -3.2430    0.0663   -0.0155 C   0  0  0

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+    0.6486    1.5775    0.1116 O   0  0  0

+   -2.8274   -1.6655    0.0086 S   0  0  0

+   -4.5846    0.6904   -0.0593 N   0  3  0

+    2.8434    0.0697    0.0533 C   0  0  0

+   -5.5811   -0.0093   -0.0915 O   0  0  0

+   -4.6921    1.9036   -0.0631 O   0  5  0

+    3.9360   -0.7858   -0.0432 C   0  0  0

+    3.0402    1.4434    0.0567 C   0  0  0

+    5.2136   -0.2646   -0.1300 C   0  0  0

+    3.7491   -2.1238   -0.0517 F   0  0  0

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+   -1.9514    1.7011    0.0000 H   0  0  0

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+ 17 24  1  0

+ 18 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+8003-03-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 64 68                          1 V2000

+    5.3156    0.1805    0.1636 N   0  0  0

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+ 22 52  1  0

+ 24 53  1  0

+ 24 54  1  0

+ 25 55  1  0

+ 27 56  1  0

+ 28 57  1  0

+ 29 58  1  0

+ 30 59  1  0

+ 32 60  1  0

+ 34 61  1  0

+ 37 62  1  0

+ 39 63  1  0

+ 39 64  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+104445-28-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    0.6540   -0.1252    0.2270 C   0  0  0

+   -0.6810    0.4032    0.6849 C   0  0  0

+    1.8368    0.5155    0.3460 N   0  0  0

+    0.8593   -1.2799   -0.3451 N   0  0  0

+   -1.5953    0.5052   -0.4747 N   0  0  0

+   -1.2935   -0.5487    1.5813 O   0  0  0

+    2.7955   -0.3015   -0.1899 C   0  0  0

+    2.0535    1.8379    0.9381 C   0  0  0

+    2.1664   -1.4140   -0.6144 C   0  0  0

+   -2.9317    0.1130    0.0285 C   0  0  0

+   -2.7042   -0.2346    1.5160 C   0  0  0

+    4.2456   -0.0182   -0.2816 N   0  3  0

+   -3.9139    1.2788   -0.1024 C   0  0  0

+   -3.4508   -1.1081   -0.7334 C   0  0  0

+    4.8602    0.3382    0.7077 O   0  0  0

+    4.8240   -0.1416   -1.3463 O   0  5  0

+   -3.8695    1.7917   -1.4354 O   0  0  0

+   -4.6897   -1.5343   -0.1627 O   0  0  0

+   -0.4436    1.3567    0.0000 H   0  0  0

+   -1.6809    1.4841    0.0000 H   0  0  0

+    3.0232    1.6790    0.0000 H   0  0  0

+    2.2124    2.8076    0.0000 H   0  0  0

+    1.0838    1.9968    0.0000 H   0  0  0

+    2.6175   -2.2870    0.0000 H   0  0  0

+   -3.6390   -0.5375    0.0000 H   0  0  0

+   -2.6579   -1.2161    0.0000 H   0  0  0

+   -4.8377    1.6137    0.0000 H   0  0  0

+   -4.4762    0.4730    0.0000 H   0  0  0

+   -3.3655   -2.0870    0.0000 H   0  0  0

+   -2.4803   -1.2623    0.0000 H   0  0  0

+   -3.7848    2.7707    0.0000 H   0  0  0

+   -5.6189   -1.8539    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+  7 12  1  0

+ 10 13  1  0

+ 10 14  1  0

+ 12 15  2  0

+ 12 16  1  0

+ 13 17  1  0

+ 14 18  1  0

+  7  9  2  0

+ 10 11  1  0

+  2 19  1  0

+  5 20  1  0

+  8 21  1  0

+  8 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 11 25  1  0

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+ 13 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+637-69-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -2.9065    0.2311   -0.0007 C   0  0  0

+   -3.5645   -0.9200   -0.0022 C   0  0  0

+   -1.4288    0.2375   -0.0010 C   0  0  0

+   -0.7344    1.4480    0.0007 C   0  0  0

+   -0.7238   -0.9674    0.0030 C   0  0  0

+    0.6444    1.4498    0.0009 C   0  0  0

+    0.6545   -0.9574    0.0032 C   0  0  0

+    1.3419    0.2494   -0.0005 C   0  0  0

+    2.7006    0.2552   -0.0008 O   0  0  0

+    3.1195   -1.1110   -0.0023 C   0  0  0

+   -3.4311    1.1308    0.0000 H   0  0  0

+   -4.6059   -0.9245    0.0000 H   0  0  0

+   -3.0399   -1.8197    0.0000 H   0  0  0

+   -1.2570    2.3488    0.0000 H   0  0  0

+   -1.2386   -1.8727    0.0000 H   0  0  0

+    1.1633    2.3528    0.0000 H   0  0  0

+    1.1811   -1.8559    0.0000 H   0  0  0

+    2.1238   -1.4163    0.0000 H   0  0  0

+    3.4248   -2.1067    0.0000 H   0  0  0

+    4.1152   -0.8057    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  5  2  0

+  8  6  2  0

+  9  8  1  0

+ 10  9  1  0

+  7  8  1  0

+  1 11  1  0

+  2 12  1  0

+  2 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106063-42-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 43                          1 V2000

+    0.8391    0.0024   -0.5730 C   0  0  0

+    1.5123   -1.2061   -0.3018 C   0  0  0

+    1.5163    1.2071   -0.2971 C   0  0  0

+   -0.4356    0.0056   -1.0953 N   0  0  0

+    2.8275   -1.1674    0.2310 C   0  0  0

+    0.8993   -2.4455   -0.5512 C   0  0  0

+    2.8316    1.1618    0.2356 C   0  0  0

+    0.9077    2.4498   -0.5415 C   0  0  0

+   -1.5440    0.0029   -0.2383 C   0  0  0

+    3.4289   -0.0042    0.4765 N   0  0  0

+    3.4893   -2.3834    0.4975 C   0  0  0

+    1.5720   -3.5969   -0.2797 C   0  0  0

+    3.4977    2.3744    0.5070 C   0  0  0

+    1.5845    3.5976   -0.2654 C   0  0  0

+   -2.8337    0.0062   -0.7657 C   0  0  0

+   -1.3587   -0.0089    1.1367 C   0  0  0

+    2.8647   -3.5635    0.2430 C   0  0  0

+    2.8771    3.5576    0.2571 C   0  0  0

+   -3.9270    0.0029    0.0844 C   0  0  0

+   -3.0184    0.0130   -2.1129 O   0  0  0

+   -2.4518   -0.0121    1.9818 C   0  0  0

+   -3.7365   -0.0036    1.4581 C   0  0  0

+   -4.4299    0.0148   -2.3362 C   0  0  0

+   -4.8100   -0.0067    2.2925 O   0  0  0

+   -0.4356    0.9882    0.0000 H   0  0  0

+   -0.0827   -2.4796    0.0000 H   0  0  0

+   -0.0741    2.4878    0.0000 H   0  0  0

+    4.4718   -2.3777    0.0000 H   0  0  0

+    1.0940   -4.4553    0.0000 H   0  0  0

+    4.4802    2.3649    0.0000 H   0  0  0

+    1.1104    4.4582    0.0000 H   0  0  0

+   -0.3766   -0.0387    0.0000 H   0  0  0

+    3.3824   -4.3986    0.0000 H   0  0  0

+    3.3985    4.3904    0.0000 H   0  0  0

+   -4.9094    0.0182    0.0000 H   0  0  0

+   -2.4536   -0.9947    0.0000 H   0  0  0

+   -4.4286    0.9974    0.0000 H   0  0  0

+   -5.4125    0.0161    0.0000 H   0  0  0

+   -4.4312   -0.9678    0.0000 H   0  0  0

+   -5.7926   -0.0095    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  9 15  2  0

+  9 16  1  0

+ 11 17  2  0

+ 13 18  2  0

+ 15 19  1  0

+ 15 20  1  0

+ 16 21  2  0

+ 19 22  2  0

+ 20 23  1  0

+ 22 24  1  0

+  7 10  2  0

+ 12 17  1  0

+ 14 18  1  0

+ 21 22  1  0

+  4 25  1  0

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+  8 27  1  0

+ 11 28  1  0

+ 12 29  1  0

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+ 14 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 21 36  1  0

+ 23 37  1  0

+ 23 38  1  0

+ 23 39  1  0

+ 24 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+93-08-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -0.9060    0.5604   -0.0027 C   0  0  0

+   -1.2840   -0.8069   -0.0012 C   0  0  0

+    0.4537    0.9015   -0.0023 C   0  0  0

+   -1.9041    1.5522    0.0013 C   0  0  0

+   -0.2919   -1.8050    0.0012 C   0  0  0

+   -2.6480   -1.1423   -0.0016 C   0  0  0

+    1.4096   -0.1056   -0.0004 C   0  0  0

+   -3.2153    1.1880    0.0065 C   0  0  0

+    1.0199   -1.4593    0.0021 C   0  0  0

+   -3.5861   -0.1554   -0.0035 C   0  0  0

+    2.8383    0.2433    0.0000 C   0  0  0

+    3.8799   -0.8458    0.0021 C   0  0  0

+    3.1781    1.4074   -0.0012 O   0  0  0

+    0.7474    1.9121    0.0000 H   0  0  0

+   -1.6380    2.5704    0.0000 H   0  0  0

+   -0.5679   -2.8206    0.0000 H   0  0  0

+   -2.9437   -2.1523    0.0000 H   0  0  0

+   -3.9601    1.9316    0.0000 H   0  0  0

+    1.7556   -2.2118    0.0000 H   0  0  0

+   -4.6070   -0.4111    0.0000 H   0  0  0

+    3.1193   -1.5732    0.0000 H   0  0  0

+    4.6073   -1.6064    0.0000 H   0  0  0

+    4.6405   -0.1184    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+ 11 12  1  0

+ 11 13  2  0

+  7  9  2  0

+  8 10  1  0

+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+119-36-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    0.1605    0.1886   -0.0105 C   0  0  0

+    1.0762   -0.8725    0.0232 C   0  0  0

+    0.6297    1.5050   -0.0371 C   0  0  0

+   -1.2882   -0.0825   -0.0239 C   0  0  0

+    2.4373   -0.6054    0.0297 C   0  0  0

+    0.6331   -2.1542    0.0497 O   0  0  0

+    1.9851    1.7512   -0.0302 C   0  0  0

+   -2.1653    0.9371    0.0601 O   0  0  0

+   -1.6917   -1.2254   -0.1107 O   0  0  0

+    2.8868    0.6996    0.0031 C   0  0  0

+   -3.5925    0.6700    0.0469 C   0  0  0

+   -0.0428    2.2969    0.0000 H   0  0  0

+    3.1196   -1.3889    0.0000 H   0  0  0

+    0.2936   -3.1361    0.0000 H   0  0  0

+    2.3327    2.7303    0.0000 H   0  0  0

+    3.9073    0.8943    0.0000 H   0  0  0

+   -3.7836    1.6912    0.0000 H   0  0  0

+   -4.6137    0.4789    0.0000 H   0  0  0

+   -3.4014   -0.3512    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

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+  7 10  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+15131-84-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 35                          1 V2000

+    0.0452    1.8175   -0.2614 C   0  0  0

+   -0.5223    0.4256   -0.1201 C   0  0  0

+    1.5735    1.9733   -0.2891 C   0  0  0

+    0.8059    2.1384    0.9050 O   0  0  0

+    0.3167   -0.6646   -0.0207 C   0  0  0

+   -1.9140    0.2449   -0.0899 C   0  0  0

+    2.4095    0.7205   -0.1751 C   0  0  0

+    1.7935   -0.5192   -0.0482 C   0  0  0

+   -0.2278   -1.9585    0.1117 C   0  0  0

+   -2.4457   -1.0623    0.0434 C   0  0  0

+   -2.7918    1.3391   -0.1900 C   0  0  0

+    3.7864    0.8153   -0.1971 C   0  0  0

+    2.5843   -1.6672    0.0568 C   0  0  0

+   -1.5688   -2.1570    0.1434 C   0  0  0

+   -3.8389   -1.2394    0.0733 C   0  0  0

+   -4.1360    1.1288   -0.1574 C   0  0  0

+    4.5620   -0.3252   -0.0935 C   0  0  0

+    3.9588   -1.5637    0.0343 C   0  0  0

+   -4.6582   -0.1567   -0.0261 C   0  0  0

+   -0.6951    2.5489    0.0000 H   0  0  0

+    2.1586    2.8339    0.0000 H   0  0  0

+    0.4100   -2.7808    0.0000 H   0  0  0

+   -2.4157    2.3094    0.0000 H   0  0  0

+    4.2413    1.7512    0.0000 H   0  0  0

+    2.1352   -2.6059    0.0000 H   0  0  0

+   -1.9492   -3.1256    0.0000 H   0  0  0

+   -4.2425   -2.1986    0.0000 H   0  0  0

+   -4.7823    1.9444    0.0000 H   0  0  0

+    5.5999   -0.2503    0.0000 H   0  0  0

+    4.5433   -2.4247    0.0000 H   0  0  0

+   -5.6899   -0.2926    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  5  9  1  0

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+  9 14  2  0

+ 10 15  1  0

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+ 12 17  2  0

+ 13 18  2  0

+ 15 19  2  0

+  3  4  1  0

+  7  8  2  0

+ 10 14  1  0

+ 16 19  1  0

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+  1 20  1  0

+  3 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+610-39-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.1181    0.7885    0.0496 C   0  0  0

+    0.2883   -0.5307   -0.0296 C   0  0  0

+    0.8229    1.7990    0.1102 C   0  0  0

+   -1.5608    1.1188    0.0632 N   0  3  0

+    1.6355   -0.8388   -0.0482 C   0  0  0

+   -0.7194   -1.6129   -0.0951 N   0  3  0

+    2.1705    1.4907    0.0917 C   0  0  0

+   -2.0088    1.9240   -0.7334 O   0  0  0

+   -2.3001    0.5856    0.8711 O   0  5  0

+    2.5768    0.1720    0.0129 C   0  0  0

+   -0.3671   -2.7773   -0.0366 O   0  0  0

+   -1.9008   -1.3389   -0.2074 O   0  5  0

+    4.0457   -0.1640   -0.0078 C   0  0  0

+    0.5188    2.7889    0.0000 H   0  0  0

+    1.9396   -1.8287    0.0000 H   0  0  0

+    2.8752    2.2496    0.0000 H   0  0  0

+    3.8148   -1.1735    0.0000 H   0  0  0

+    5.0552   -0.3949    0.0000 H   0  0  0

+    4.2766    0.8455    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+ 10 13  1  0

+  7 10  2  0

+  3 14  1  0

+  5 15  1  0

+  7 16  1  0

+ 13 17  1  0

+ 13 18  1  0

+ 13 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112575-91-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+   -1.4186    0.5131   -0.0033 C   0  0  0

+   -0.7803   -0.8018   -0.0030 C   0  0  0

+   -0.4724    1.5281   -0.0024 C   0  0  0

+   -2.7911    0.7255    0.0009 C   0  0  0

+    0.6731   -0.5353   -0.0019 C   0  0  0

+   -1.5758   -1.9215   -0.0033 C   0  0  0

+    0.8580    0.8788   -0.0015 C   0  0  0

+   -0.9513    2.8393   -0.0020 C   0  0  0

+   -3.6577   -0.4699    0.0062 C   0  0  0

+   -3.2483    2.0391    0.0007 C   0  0  0

+    1.7658   -1.3819   -0.0013 C   0  0  0

+   -2.9842   -1.8092   -0.0040 C   0  0  0

+    2.1307    1.4068   -0.0009 C   0  0  0

+   -2.3167    3.0713   -0.0028 C   0  0  0

+   -4.8673   -0.3721    0.0104 O   0  0  0

+    3.0679   -0.8510    0.0004 C   0  0  0

+   -3.6631   -2.8183   -0.0041 O   0  0  0

+    3.2521    0.5549   -0.0001 C   0  0  0

+    4.1919   -1.6929    0.0020 C   0  0  0

+    4.5542    1.0770    0.0013 C   0  0  0

+    5.4433   -1.1499    0.0039 C   0  0  0

+    5.6238    0.2294    0.0027 C   0  0  0

+   -1.1337   -2.8685    0.0000 H   0  0  0

+   -0.2825    3.6424    0.0000 H   0  0  0

+   -4.2727    2.2464    0.0000 H   0  0  0

+    1.6241   -2.4174    0.0000 H   0  0  0

+    2.2643    2.4433    0.0000 H   0  0  0

+   -2.6595    4.0586    0.0000 H   0  0  0

+    4.0702   -2.7309    0.0000 H   0  0  0

+    4.7046    2.1112    0.0000 H   0  0  0

+    6.2780   -1.7789    0.0000 H   0  0  0

+    6.5923    0.6222    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  9 15  2  0

+ 11 16  2  0

+ 12 17  2  0

+ 13 18  2  0

+ 16 19  1  0

+ 18 20  1  0

+ 19 21  2  0

+ 20 22  2  0

+  5  7  2  0

+  9 12  1  0

+ 10 14  2  0

+ 16 18  1  0

+ 21 22  1  0

+  6 23  1  0

+  8 24  1  0

+ 10 25  1  0

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+ 13 27  1  0

+ 14 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+ 21 31  1  0

+ 22 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111712-47-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 43                          1 V2000

+    0.0996    0.9988    0.2746 P   0  0  0

+    0.0245   -0.4292    1.0144 O   0  0  0

+    1.3750    1.0281   -0.7074 O   0  0  0

+   -1.2433    1.2303   -0.5828 O   0  0  0

+    0.2305    2.0718    1.2855 O   0  0  0

+   -0.1244   -1.4166   -0.0078 C   0  0  0

+    2.5367    1.0454    0.1247 C   0  0  0

+   -2.2986    1.4534    0.3546 C   0  0  0

+   -0.2024   -2.8045    0.6313 C   0  0  0

+    3.7909    1.0737   -0.7511 C   0  0  0

+   -3.6104    1.6816   -0.3990 C   0  0  0

+   -0.3618   -3.8617   -0.4631 C   0  0  0

+    1.4463   -3.1532    1.6440 Br  0  0  0

+    5.0346    1.0921    0.1399 C   0  0  0

+    3.8278   -0.5250   -1.8948 Br  0  0  0

+   -4.7402    1.9205    0.6047 C   0  0  0

+   -3.4297    3.2517   -1.5683 Br  0  0  0

+   -0.4398   -5.2496    0.1760 C   0  0  0

+   -2.0105   -3.5130   -1.4758 Br  0  0  0

+    6.2889    1.1204   -0.7359 C   0  0  0

+    4.9978    2.6908    1.2836 Br  0  0  0

+   -6.0520    2.1487   -0.1490 C   0  0  0

+   -4.9209    0.3504    1.7740 Br  0  0  0

+   -0.9241   -0.8185    0.0000 H   0  0  0

+   -1.0295   -1.8386    0.0000 H   0  0  0

+    2.0526    0.1720    0.0000 H   0  0  0

+    3.0532    0.1907    0.0000 H   0  0  0

+   -1.6402    2.2042    0.0000 H   0  0  0

+   -2.6310    2.3951    0.0000 H   0  0  0

+   -1.1957   -2.7019    0.0000 H   0  0  0

+    3.7722    2.0722    0.0000 H   0  0  0

+   -3.7993    0.7010    0.0000 H   0  0  0

+    0.6315   -3.9643    0.0000 H   0  0  0

+    5.0532    0.0936    0.0000 H   0  0  0

+   -4.5513    2.9011    0.0000 H   0  0  0

+   -1.4369   -5.1936    0.0000 H   0  0  0

+   -0.4958   -6.2467    0.0000 H   0  0  0

+    0.5573   -5.3056    0.0000 H   0  0  0

+    6.3114    0.1220    0.0000 H   0  0  0

+    7.2873    1.1429    0.0000 H   0  0  0

+    6.2664    2.1188    0.0000 H   0  0  0

+   -5.8808    3.1326    0.0000 H   0  0  0

+   -7.0359    2.3198    0.0000 H   0  0  0

+   -6.2232    1.1648    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

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+  8 11  1  0

+  9 12  1  0

+  9 13  1  0

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+ 10 15  1  0

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+ 11 17  1  0

+ 12 18  1  0

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+ 14 20  1  0

+ 14 21  1  0

+ 16 22  1  0

+ 16 23  1  0

+  6 24  1  0

+  6 25  1  0

+  7 26  1  0

+  7 27  1  0

+  8 28  1  0

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+ 20 39  1  0

+ 20 40  1  0

+ 20 41  1  0

+ 22 42  1  0

+ 22 43  1  0

+ 22 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106449-56-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -0.3698   -0.0339   -0.1931 N   0  0  0

+   -1.5859   -0.1608    0.4124 C   0  0  0

+    0.9359   -0.2860    0.4217 C   0  0  2

+   -0.5958    0.3686   -1.4891 C   0  0  0

+   -2.5436    0.2939   -0.5471 C   0  0  0

+   -1.9418   -0.5845    1.6036 N   0  0  0

+    1.7421    0.9096    0.3467 O   0  0  0

+    1.6887   -1.3242   -0.3951 C   0  0  0

+   -1.8691    0.5471   -1.6909 N   0  0  0

+   -3.8861    0.4325   -0.2083 C   0  0  0

+   -3.3718   -0.7472    1.8977 C   0  0  0

+    3.1054    0.4434    0.4589 C   0  0  1

+    3.1357   -0.8564   -0.3750 C   0  0  1

+    1.2375   -2.3033   -0.9392 O   0  0  0

+   -4.1870    0.1851    1.1187 N   0  0  0

+   -4.8412    0.7881   -1.1237 N   0  0  0

+    4.0493    1.4725   -0.1663 C   0  0  0

+    3.9420   -1.8306    0.2906 O   0  0  0

+    3.9453    2.7078    0.5444 O   0  0  0

+    0.4264   -1.0860    0.0000 H   0  0  0

+   -0.0609    1.1518    0.0000 H   0  0  0

+   -4.1964   -1.2158    0.0000 H   0  0  0

+   -3.0779   -1.6490    0.0000 H   0  0  0

+    3.9932    0.1098    0.0000 H   0  0  0

+    4.0242   -0.5246    0.0000 H   0  0  0

+   -5.1322    0.2629    0.0000 H   0  0  0

+   -4.9990    1.7233    0.0000 H   0  0  0

+   -5.5722    0.1838    0.0000 H   0  0  0

+    4.5694    0.6794    0.0000 H   0  0  0

+    4.9459    1.7818    0.0000 H   0  0  0

+    4.5467   -2.5612    0.0000 H   0  0  0

+    3.8657    3.6529    0.0000 H   0  0  0

+  1  2  1  0

+  3  1  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

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+  5  9  1  0

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+ 16 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1672-88-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    3.5693    0.2517    0.0037 N   0  0  0

+    3.9604   -1.1686    0.0047 C   0  0  0

+    4.7099    0.9649   -0.0018 C   0  0  0

+    2.3674    0.7201    0.0026 N   0  0  0

+    5.4755   -1.1209   -0.0010 C   0  0  0

+    5.7988    0.1875   -0.0045 N   0  0  0

+    4.7471    2.1787   -0.0040 O   0  0  0

+    1.3307   -0.1106    0.0027 C   0  0  0

+    6.2378   -2.0635   -0.0015 O   0  0  0

+    0.0429    0.3913    0.0015 C   0  0  0

+   -1.0604   -0.4929    0.0016 C   0  0  0

+   -2.3469    0.0085    0.0004 C   0  0  0

+   -3.4875   -0.7182    0.0004 O   0  0  0

+   -2.7126    1.3816    0.0052 C   0  0  0

+   -4.5398    0.1061   -0.0010 C   0  0  0

+   -4.0917    1.4182    0.0018 C   0  0  0

+   -5.9591   -0.3154   -0.0021 N   0  3  0

+   -6.8432    0.5225   -0.0034 O   0  0  0

+   -6.2888   -1.6925   -0.0019 O   0  5  0

+    2.9543   -1.3617    0.0000 H   0  0  0

+    4.0734   -2.1869    0.0000 H   0  0  0

+    6.7597    0.5429    0.0000 H   0  0  0

+    1.4858   -1.1233    0.0000 H   0  0  0

+   -0.1122    1.4040    0.0000 H   0  0  0

+   -0.9053   -1.5056    0.0000 H   0  0  0

+   -2.0776    2.1856    0.0000 H   0  0  0

+   -4.6766    2.2593    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  8 10  1  0

+ 10 11  2  0

+ 11 12  1  0

+ 12 13  1  0

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+  5  6  1  0

+ 15 16  2  0

+  2 20  1  0

+  2 21  1  0

+  6 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105650-23-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -1.4344    0.2948    0.0505 C   0  0  0

+   -1.7909   -1.0539   -0.1355 C   0  0  0

+   -0.0966    0.6485    0.0936 C   0  0  0

+   -2.6218    1.0011    0.1485 N   0  0  0

+   -3.1461   -1.1068   -0.1367 N   0  0  0

+   -0.8460   -1.9834   -0.2687 N   0  0  0

+    0.8575   -0.3620   -0.0513 C   0  0  0

+   -3.6375    0.0982    0.0244 C   0  0  0

+   -2.7611    2.4456    0.3487 C   0  0  0

+    0.4322   -1.6791   -0.2318 C   0  0  0

+    2.3047   -0.0390   -0.0133 C   0  0  0

+   -4.9790    0.4061    0.0676 N   0  0  0

+    3.1941   -0.8888    0.6423 C   0  0  0

+    2.7810    1.1120   -0.6379 C   0  0  0

+    4.5395   -0.5836    0.6741 C   0  0  0

+    4.1288    1.4073   -0.5997 C   0  0  0

+    5.0060    0.5633    0.0568 C   0  0  0

+    0.1865    1.6412    0.0000 H   0  0  0

+   -1.7336    2.5447    0.0000 H   0  0  0

+   -2.8602    3.4731    0.0000 H   0  0  0

+   -3.7886    2.3465    0.0000 H   0  0  0

+    1.1329   -2.4372    0.0000 H   0  0  0

+   -5.2821    1.3929    0.0000 H   0  0  0

+   -5.6820   -0.3498    0.0000 H   0  0  0

+    2.9190   -1.8837    0.0000 H   0  0  0

+    2.1183    1.9035    0.0000 H   0  0  0

+    5.2075   -1.3706    0.0000 H   0  0  0

+    4.4093    2.4007    0.0000 H   0  0  0

+    6.0158    0.7777    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  1  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+ 11 13  1  0

+ 11 14  2  0

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+  5  8  2  0

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+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+479-13-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+    0.4557    0.7350    0.0022 C   0  0  0

+   -0.1453   -0.5210    0.0007 C   0  0  0

+    1.9062    0.4830    0.0016 C   0  0  0

+   -0.3460    1.8965   -0.0012 C   0  0  0

+   -1.6129   -0.5727    0.0007 C   0  0  0

+    0.8107   -1.4622   -0.0006 O   0  0  0

+    2.0457   -0.9141   -0.0002 C   0  0  0

+    3.0321    1.3014    0.0024 C   0  0  0

+   -1.6870    1.8186   -0.0065 O   0  0  0

+    0.1883    2.9907    0.0003 O   0  0  0

+   -2.3353    0.6333    0.0024 C   0  0  0

+   -2.2896   -1.7956   -0.0013 C   0  0  0

+    3.3187   -1.4685   -0.0011 C   0  0  0

+    4.2890    0.7365    0.0014 C   0  0  0

+   -3.7223    0.5936    0.0024 C   0  0  0

+   -3.6551   -1.8171   -0.0017 C   0  0  0

+    4.4322   -0.6469   -0.0004 C   0  0  0

+   -4.3775   -0.6266    0.0008 C   0  0  0

+    5.6755   -1.1961   -0.0009 O   0  0  0

+   -5.7349   -0.6623    0.0012 O   0  0  0

+    2.9250    2.3366    0.0000 H   0  0  0

+   -1.7540   -2.6879    0.0000 H   0  0  0

+    3.4355   -2.5026    0.0000 H   0  0  0

+    5.1325    1.3461    0.0000 H   0  0  0

+   -4.2692    1.4790    0.0000 H   0  0  0

+   -4.1584   -2.7280    0.0000 H   0  0  0

+    6.6274   -1.6166    0.0000 H   0  0  0

+   -6.7752   -0.6897    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

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+  6  7  1  0

+  9 11  1  0

+ 14 17  2  0

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+  8 21  1  0

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+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 19 27  1  0

+ 20 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+14925-39-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+   -0.7319    0.7447   -0.0016 C   0  0  0

+   -1.9902   -0.0025    0.0013 C   0  0  0

+   -0.7482    2.0797    0.0003 C   0  0  0

+    0.9172   -0.1807    0.0001 Br  0  0  0

+   -1.9753   -1.2156   -0.0004 O   0  0  0

+   -2.9054    0.5110    0.0000 H   0  0  0

+    0.1542    2.6155    0.0000 H   0  0  0

+   -1.6634    2.5933    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+27113-22-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 46                          1 V2000

+    2.6529    0.5582   -0.4639 C   0  0  0

+    3.3692   -0.6225   -0.3928 C   0  0  0

+    3.2205    1.7416   -0.0307 C   0  0  0

+    1.2526    0.5557   -1.0208 C   0  0  0

+    4.6586   -0.6209    0.1135 C   0  0  0

+    4.5072    1.7502    0.4758 C   0  0  0

+    0.2534    0.3157    0.1128 C   0  0  0

+    5.2303    0.5709    0.5498 C   0  0  0

+    5.3643   -1.7813    0.1845 O   0  0  0

+   -1.1469    0.3131   -0.4441 C   0  0  0

+    6.4958    0.5776    1.0476 O   0  0  0

+    4.5182   -2.8114   -0.3303 C   0  0  0

+   -2.3224    0.0956    0.4736 C   0  0  0

+   -1.3272    0.4854   -1.6256 O   0  0  0

+   -3.6183    0.1393   -0.3385 C   0  0  0

+   -4.8117   -0.0816    0.5931 C   0  0  0

+   -6.1076   -0.0378   -0.2190 C   0  0  0

+   -7.3010   -0.2587    0.7127 C   0  0  0

+   -8.5969   -0.2149   -0.0994 C   0  0  0

+   -9.7903   -0.4358    0.8323 C   0  0  0

+    2.8927   -1.4702    0.0000 H   0  0  0

+    2.6997    2.5629    0.0000 H   0  0  0

+    1.6702    1.4340    0.0000 H   0  0  0

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+   -9.1732    0.5684    0.0000 H   0  0  0

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+  -10.7465   -0.6128    0.0000 H   0  0  0

+   -9.6133   -1.3920    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  7 10  1  0

+  8 11  1  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+ 13 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+ 17 18  1  0

+ 18 19  1  0

+ 19 20  1  0

+  6  8  2  0

+  2 21  1  0

+  3 22  1  0

+  4 23  1  0

+  4 24  1  0

+  6 25  1  0

+  7 26  1  0

+  7 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 13 32  1  0

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+ 15 34  1  0

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+ 18 41  1  0

+ 19 42  1  0

+ 19 43  1  0

+ 20 44  1  0

+ 20 45  1  0

+ 20 46  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+118-56-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 42                          1 V2000

+    1.0335    0.2749   -0.2322 C   0  0  0

+    0.0001   -0.4920    0.1673 O   0  0  0

+    0.8249    1.3128   -0.8286 O   0  0  0

+    2.4168   -0.1422    0.0596 C   0  0  0

+   -1.3628   -0.0782   -0.1149 C   0  0  0

+    3.4971    0.5911   -0.4510 C   0  0  0

+    2.6594   -1.2679    0.8518 C   0  0  0

+   -2.2490   -1.3153   -0.2731 C   0  0  0

+   -1.8849    0.7789    1.0400 C   0  0  0

+    3.2745    1.6889   -1.2161 O   0  0  0

+    4.7945    0.1892   -0.1699 C   0  0  0

+    3.9547   -1.6523    1.1206 C   0  0  0

+   -3.6851   -0.8792   -0.5705 C   0  0  0

+   -3.3210    1.2150    0.7426 C   0  0  0

+    5.0195   -0.9280    0.6092 C   0  0  0

+   -3.7127   -0.0631   -1.8643 C   0  0  0

+   -4.5713   -2.1163   -0.7288 C   0  0  0

+   -4.2072   -0.0221    0.5844 C   0  0  0

+   -3.8432    2.0720    1.8975 C   0  0  0

+   -0.7671    0.6906    0.0000 H   0  0  0

+    1.9460   -1.9289    0.0000 H   0  0  0

+   -2.6311   -2.2096    0.0000 H   0  0  0

+   -1.4015   -1.7924    0.0000 H   0  0  0

+   -0.9467    1.0350    0.0000 H   0  0  0

+   -1.8711    1.7514    0.0000 H   0  0  0

+    3.0812    2.6421    0.0000 H   0  0  0

+    5.5162    0.8411    0.0000 H   0  0  0

+    4.1043   -2.6133    0.0000 H   0  0  0

+   -2.7253    1.9838    0.0000 H   0  0  0

+    5.9200   -1.2954    0.0000 H   0  0  0

+   -2.7407   -0.0302    0.0000 H   0  0  0

+   -3.7456    0.9089    0.0000 H   0  0  0

+   -4.6847   -0.0960    0.0000 H   0  0  0

+   -5.3619   -1.5499    0.0000 H   0  0  0

+   -5.1377   -2.9069    0.0000 H   0  0  0

+   -3.7807   -2.6827    0.0000 H   0  0  0

+   -4.9151    0.6448    0.0000 H   0  0  0

+   -4.9627   -0.6345    0.0000 H   0  0  0

+   -3.0127    2.5781    0.0000 H   0  0  0

+   -4.3493    2.9025    0.0000 H   0  0  0

+   -4.6737    1.5659    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  1  0

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+  7  4  1  0

+  8  5  1  0

+  9  5  1  0

+ 10  6  1  0

+ 11  6  1  0

+ 12  7  2  0

+ 13  8  1  0

+ 14  9  1  0

+ 15 11  2  0

+ 16 13  1  0

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+ 18 13  1  0

+ 19 14  1  0

+ 12 15  1  0

+ 14 18  1  0

+  5 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

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+ 18 37  1  0

+ 18 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+ 19 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+111-20-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 31                          1 V2000

+    5.6191   -0.0143   -0.0011 C   0  0  0

+    4.3279    0.7627   -0.0001 C   0  0  0

+    6.7935    0.6356   -0.0005 O   0  0  0

+    5.5972   -1.2224    0.0026 O   0  0  0

+    3.1471   -0.2103   -0.0010 C   0  0  0

+    1.8362    0.5786    0.0000 C   0  0  0

+    0.6555   -0.3944   -0.0009 C   0  0  0

+   -0.6555    0.3944    0.0001 C   0  0  0

+   -1.8362   -0.5786   -0.0009 C   0  0  0

+   -3.1471    0.2103    0.0001 C   0  0  0

+   -4.3279   -0.7627   -0.0008 C   0  0  0

+   -5.6191    0.0143    0.0002 C   0  0  0

+   -6.7935   -0.6356   -0.0004 O   0  0  0

+   -5.5972    1.2224    0.0015 O   0  0  0

+    5.0269    1.6727    0.0000 H   0  0  0

+    3.5028    1.5601    0.0000 H   0  0  0

+    7.7975    1.1912    0.0000 H   0  0  0

+    2.4481   -1.1203    0.0000 H   0  0  0

+    3.9722   -1.0077    0.0000 H   0  0  0

+    2.5352    1.4886    0.0000 H   0  0  0

+    1.0110    1.3760    0.0000 H   0  0  0

+   -0.0434   -1.3044    0.0000 H   0  0  0

+    1.4807   -1.1917    0.0000 H   0  0  0

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+   -1.4807    1.1917    0.0000 H   0  0  0

+   -2.5352   -1.4886    0.0000 H   0  0  0

+   -1.0110   -1.3760    0.0000 H   0  0  0

+   -2.4481    1.1203    0.0000 H   0  0  0

+   -3.9722    1.0077    0.0000 H   0  0  0

+   -5.0269   -1.6727    0.0000 H   0  0  0

+   -3.5028   -1.5601    0.0000 H   0  0  0

+   -7.7975   -1.1912    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  5  6  1  0

+  6  7  1  0

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+  9 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 11 30  1  0

+ 11 31  1  0

+ 13 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+89784-39-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+    3.8878    0.2501   -0.4286 C   0  0  2

+    2.5884    1.0560   -0.3744 C   0  0  0

+    4.0379   -0.5182    0.8098 N   0  0  0

+    5.0558    1.1900   -0.5812 C   0  0  0

+    1.1855   -0.0730   -0.1909 S   0  0  0

+    4.6938   -1.6955    0.7971 C   0  0  0

+    6.2535    0.8604   -0.0727 O   0  0  0

+    4.9142    2.2404   -1.1614 O   0  0  0

+   -0.4538    0.5665   -0.0990 C   0  0  0

+    4.8482   -2.4858    2.0709 C   0  0  0

+    5.1598   -2.1189   -0.2395 O   0  0  0

+   -1.4946   -0.2711    0.0371 C   0  0  0

+   -0.7234    2.2793   -0.1844 Cl  0  0  0

+   -2.8425    0.2641    0.2660 C   0  0  0

+   -1.2463   -1.9866   -0.0576 Cl  0  0  0

+   -3.9113   -0.4193   -0.1491 C   0  0  0

+   -3.0462    1.7858    1.0764 Cl  0  0  0

+   -5.5055    0.1188    0.2784 Cl  0  0  0

+   -3.7072   -1.8463   -1.1165 Cl  0  0  0

+    2.9954   -0.3660    0.0000 H   0  0  0

+    3.2600    1.9075    0.0000 H   0  0  0

+    1.8178    1.8190    0.0000 H   0  0  0

+    3.0195   -0.8907    0.0000 H   0  0  0

+    7.2991    0.5727    0.0000 H   0  0  0

+    3.7839   -2.6937    0.0000 H   0  0  0

+    5.0561   -3.5501    0.0000 H   0  0  0

+    5.9125   -2.2779    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  1  0

+  6 11  2  0

+  9 12  2  0

+  9 13  1  0

+ 12 14  1  0

+ 12 15  1  0

+ 14 16  2  0

+ 14 17  1  0

+ 16 18  1  0

+ 16 19  1  0

+  1 20  1  0

+  2 21  1  0

+  2 22  1  0

+  3 23  1  0

+  7 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+22608-53-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+   -0.1146   -0.3960    0.3060 P   0  0  0

+   -0.2597   -1.7725   -0.5164 O   0  0  0

+    1.9219    0.1920    0.3458 S   0  0  0

+   -1.2679    1.1140   -0.6343 S   0  0  0

+   -0.5977   -0.5954    1.6907 O   0  0  0

+   -1.6586   -2.0435   -0.6245 C   0  0  0

+    2.2751    0.2247   -1.4331 C   0  0  0

+   -0.9248    2.5084    0.4740 C   0  0  0

+   -1.8618   -0.9943    0.0000 H   0  0  0

+   -2.7078   -2.2467    0.0000 H   0  0  0

+   -1.4554   -3.0927    0.0000 H   0  0  0

+    2.3736   -0.8394    0.0000 H   0  0  0

+    3.3392    0.3232    0.0000 H   0  0  0

+    2.1766    1.2888    0.0000 H   0  0  0

+    0.1129    2.2531    0.0000 H   0  0  0

+   -0.6695    3.5461    0.0000 H   0  0  0

+   -1.9625    2.7637    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

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+  3  7  1  0

+  4  8  1  0

+  6  9  1  0

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+  7 12  1  0

+  7 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+617-48-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    0.4702    0.2721   -0.3549 C   0  0  2

+   -0.5348   -0.6729    0.3068 C   0  0  0

+    1.8712   -0.1974   -0.0591 C   0  0  0

+    0.2919    1.5932    0.1597 O   0  0  0

+   -1.9359   -0.2034    0.0109 C   0  0  0

+    2.2669   -1.4184   -0.4520 O   0  0  0

+    2.6384    0.5252    0.5319 O   0  0  0

+   -2.9876   -0.8839    0.4931 O   0  0  0

+   -2.1125    0.7856   -0.6604 O   0  0  0

+   -0.4545    0.6003    0.0000 H   0  0  0

+   -0.9945   -1.5398    0.0000 H   0  0  0

+    0.2452   -1.2682    0.0000 H   0  0  0

+    0.1607    2.5656    0.0000 H   0  0  0

+    2.5694   -2.3518    0.0000 H   0  0  0

+   -3.8114   -1.4169    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  4 13  1  0

+  6 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2397-76-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+    2.3653   -0.0905    0.0000 C   0  0  0

+    1.1042    0.7758    0.0000 C   0  0  0

+    2.3773   -0.9737    1.2492 C   0  0  0

+    2.3773   -0.9737   -1.2492 C   0  0  0

+    3.6024    0.8098    0.0000 C   0  0  0

+   -0.0698   -0.0786    0.0000 O   0  0  0

+   -1.3017    0.4687    0.0000 C   0  0  0

+   -2.4899   -0.3960    0.0000 C   0  0  0

+   -1.4297    1.6773    0.0000 O   0  0  0

+   -2.3312   -1.8946    0.0000 C   0  0  0

+   -3.7061    0.1444    0.0000 C   0  0  0

+    1.7927    1.5685    0.0000 H   0  0  0

+    0.3944    1.5495    0.0000 H   0  0  0

+    1.3274   -0.9880    0.0000 H   0  0  0

+    2.3916   -2.0236    0.0000 H   0  0  0

+    3.4272   -0.9594    0.0000 H   0  0  0

+    1.3274   -0.9880    0.0000 H   0  0  0

+    2.3916   -2.0236    0.0000 H   0  0  0

+    3.4272   -0.9594    0.0000 H   0  0  0

+    4.2202   -0.0392    0.0000 H   0  0  0

+    4.4514    1.4276    0.0000 H   0  0  0

+    2.9846    1.6588    0.0000 H   0  0  0

+   -3.3754   -2.0052    0.0000 H   0  0  0

+   -2.2206   -2.9388    0.0000 H   0  0  0

+   -1.2870   -1.7840    0.0000 H   0  0  0

+   -3.8166    1.1886    0.0000 H   0  0  0

+   -4.5551   -0.4734    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  6  7  1  0

+  7  8  1  0

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+  5 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13707-88-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 41                          1 V2000

+   -1.9031   -0.4763   -0.0732 C   0  0  0

+   -3.1855    0.0027   -0.2992 C   0  0  0

+   -0.8333    0.3501   -0.2132 O   0  0  0

+   -1.7152   -1.7986    0.3016 C   0  0  0

+   -4.2711   -0.8392   -0.1563 C   0  0  0

+   -3.3938    1.4404   -0.7000 C   0  0  0

+    0.3295   -0.4258    0.0833 C   0  0  0

+   -2.8048   -2.6352    0.4488 C   0  0  0

+   -4.0807   -2.1585    0.2118 C   0  0  0

+   -3.5677    2.2860    0.5353 C   0  0  0

+    1.5762    0.4501   -0.0565 C   0  0  0

+   -2.7329    3.2650    0.7817 C   0  0  0

+    2.8212   -0.3806    0.2610 C   0  0  0

+    1.6626    0.9456   -1.3940 O   0  0  0

+    4.0182    0.4604    0.1267 N   0  0  0

+    5.1713   -0.3930    0.4433 C   0  0  0

+    5.6775   -1.0617   -0.8364 C   0  0  0

+    6.2872    0.4614    1.0480 C   0  0  0

+   -0.7629   -2.1872    0.0000 H   0  0  0

+   -5.2247   -0.4540    0.0000 H   0  0  0

+   -2.4313    1.0780    0.0000 H   0  0  0

+   -2.6117    2.1083    0.0000 H   0  0  0

+   -0.3423   -1.2046    0.0000 H   0  0  0

+    1.0198   -1.1882    0.0000 H   0  0  0

+   -2.6525   -3.6524    0.0000 H   0  0  0

+   -4.8815   -2.8038    0.0000 H   0  0  0

+   -4.5638    2.5421    0.0000 H   0  0  0

+    0.7078    1.0012    0.0000 H   0  0  0

+   -1.7215    3.0784    0.0000 H   0  0  0

+   -3.0770    4.2342    0.0000 H   0  0  0

+    2.1495   -1.1594    0.0000 H   0  0  0

+    3.5115   -1.1430    0.0000 H   0  0  0

+    1.8393    1.9588    0.0000 H   0  0  0

+    4.0309    1.4888    0.0000 H   0  0  0

+    4.4480   -1.1242    0.0000 H   0  0  0

+    4.8575   -1.6825    0.0000 H   0  0  0

+    6.2983   -1.8817    0.0000 H   0  0  0

+    6.4975   -0.4409    0.0000 H   0  0  0

+    6.9125   -0.3552    0.0000 H   0  0  0

+    7.1038    1.0867    0.0000 H   0  0  0

+    5.6619    1.2780    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

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+ 13 15  1  0

+ 15 16  1  0

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+  8  9  2  0

+  4 19  1  0

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+ 11 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 14 33  1  0

+ 15 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+ 17 38  1  0

+ 18 39  1  0

+ 18 40  1  0

+ 18 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+602-38-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -0.7233    0.0002    0.0020 C   0  0  0

+   -0.0350   -1.2220    0.0823 C   0  0  0

+   -0.0340    1.2223   -0.0800 C   0  0  0

+   -2.1408    0.0005   -0.0021 C   0  0  0

+    1.4451   -1.2438    0.0822 N   0  3  0

+   -0.7364   -2.3861    0.1605 C   0  0  0

+    1.4461    1.2428   -0.0828 N   0  3  0

+   -0.7344    2.3866   -0.1563 C   0  0  0

+   -2.8301   -1.2215    0.0736 C   0  0  0

+   -2.8293    1.2231   -0.0823 C   0  0  0

+    2.0456   -1.8212   -0.8063 O   0  0  0

+    2.0624   -0.6842    0.9707 O   0  5  0

+   -2.1297   -2.3854    0.1623 C   0  0  0

+    2.0489    1.8220    0.8031 O   0  0  0

+    2.0613    0.6806   -0.9711 O   0  5  0

+   -2.1282    2.3872   -0.1545 C   0  0  0

+   -0.2226   -3.2960    0.0000 H   0  0  0

+   -0.2199    3.2961    0.0000 H   0  0  0

+   -3.8750   -1.2362    0.0000 H   0  0  0

+   -3.8742    1.2384    0.0000 H   0  0  0

+   -2.6442   -3.2949    0.0000 H   0  0  0

+   -2.6421    3.2971    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

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+ 10 16  2  0

+  6 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 13 21  1  0

+ 16 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+33089-36-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 49                          1 V2000

+   -4.1145    1.2292    0.1004 C   0  0  0

+   -4.1489   -0.2001   -0.4444 C   0  0  0

+   -2.7664    1.7032    0.1095 O   0  0  0

+   -3.2659   -1.0229    0.3207 O   0  0  0

+   -2.8209    3.1088   -0.1418 C   0  0  0

+   -3.3467   -2.3391   -0.2298 C   0  0  0

+   -1.5706    3.7783    0.4321 C   0  0  0

+   -2.3297   -3.2461    0.4657 C   0  0  0

+   -0.4291    3.3943   -0.3370 O   0  0  0

+   -1.2800   -3.5727   -0.4474 O   0  0  0

+    0.6911    4.0942    0.2082 C   0  0  0

+   -0.2147   -4.1252    0.3284 C   0  0  0

+    1.9797    3.5682   -0.4274 C   0  0  0

+    1.1182   -3.8625   -0.3755 C   0  0  0

+    2.4411    2.4302    0.3033 O   0  0  0

+    1.8346   -2.8444    0.3261 O   0  0  0

+    3.6749    2.0274   -0.2946 C   0  0  0

+    3.1359   -2.7757   -0.2604 C   0  0  0

+    4.1315    0.7031    0.3208 C   0  0  0

+    3.8937   -1.5792    0.3185 C   0  0  0

+    3.4064   -0.3743   -0.2754 O   0  0  0

+   -4.3278    2.1949    0.0000 H   0  0  0

+   -5.0989    1.1338    0.0000 H   0  0  0

+   -5.1031    0.0600    0.0000 H   0  0  0

+   -4.6301   -1.0642    0.0000 H   0  0  0

+   -3.1513    4.0410    0.0000 H   0  0  0

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+   -4.2962   -2.0623    0.0000 H   0  0  0

+   -3.8260   -3.2042    0.0000 H   0  0  0

+   -1.0319    4.6077    0.0000 H   0  0  0

+   -2.2398    4.5065    0.0000 H   0  0  0

+   -3.2154   -3.6862    0.0000 H   0  0  0

+   -2.2509   -4.2320    0.0000 H   0  0  0

+    1.2461    4.9128    0.0000 H   0  0  0

+    0.0050    4.8065    0.0000 H   0  0  0

+   -0.9086   -4.8299    0.0000 H   0  0  0

+    0.2541   -4.9960    0.0000 H   0  0  0

+    2.9607    3.6941    0.0000 H   0  0  0

+    2.1079    4.5489    0.0000 H   0  0  0

+    1.0444   -4.8488    0.0000 H   0  0  0

+    2.0493   -4.1960    0.0000 H   0  0  0

+    4.6572    2.1420    0.0000 H   0  0  0

+    3.7733    3.0115    0.0000 H   0  0  0

+    2.9851   -3.7532    0.0000 H   0  0  0

+    4.0619   -3.1230    0.0000 H   0  0  0

+    4.8150   -0.0118    0.0000 H   0  0  0

+    4.9760    1.2179    0.0000 H   0  0  0

+    4.6024   -2.2690    0.0000 H   0  0  0

+    4.7146   -1.0276    0.0000 H   0  0  0

+  1  2  1  0

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+ 18 45  1  0

+ 19 46  1  0

+ 19 47  1  0

+ 20 48  1  0

+ 20 49  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100-43-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.5978   -0.2629    0.0023 C   0  0  0

+    0.3432   -1.2993    0.0012 C   0  0  0

+   -0.1281    1.0554    0.0015 C   0  0  0

+   -2.0469   -0.5528   -0.0018 C   0  0  0

+    1.6856   -0.9834   -0.0006 C   0  0  0

+    1.2330    1.2803   -0.0003 C   0  0  0

+   -2.9222    0.4431   -0.0007 C   0  0  0

+    2.0860    0.2739   -0.0013 N   0  0  0

+    0.0363   -2.2872    0.0000 H   0  0  0

+   -0.7915    1.8492    0.0000 H   0  0  0

+   -2.3784   -1.5327    0.0000 H   0  0  0

+    2.3883   -1.7426    0.0000 H   0  0  0

+    1.5896    2.2514    0.0000 H   0  0  0

+   -2.5907    1.4230    0.0000 H   0  0  0

+   -3.9366    0.2402    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+299-88-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 63 64                          1 V2000

+   -1.8602   -1.6748   -0.2515 C   0  0  0

+   -3.4565   -2.4051   -0.0995 S   0  0  0

+   -0.8747   -2.3489   -0.8300 C   0  0  0

+   -1.6159   -0.2822    0.2700 C   0  0  0

+   -4.7653   -1.5099    0.6688 C   0  0  0

+    0.0922   -1.6701   -1.5757 N   0  0  0

+   -0.7983   -3.8467   -0.6827 C   0  0  0

+   -2.3677    0.7273   -0.5999 C   0  0  0

+   -6.1041   -2.1224    0.7962 C   0  0  0

+   -4.5668   -0.3878    1.0942 O   0  0  0

+    1.3407   -1.5265   -1.0887 C   0  0  0

+   -2.1324    2.0691   -0.0974 O   0  0  0

+   -7.1431   -1.4160    1.4043 C   0  0  0

+   -6.3369   -3.4080    0.3038 C   0  0  0

+    2.4201   -0.9216   -1.9489 C   0  0  0

+    1.5955   -1.8842    0.0422 O   0  0  0

+   -2.6980    3.1268   -0.7106 C   0  0  0

+   -8.3908   -1.9935    1.5197 C   0  0  0

+   -7.5889   -3.9736    0.4257 C   0  0  0

+    3.7121   -0.8744   -1.1745 C   0  0  0

+   -2.4586    4.4919   -0.1993 C   0  0  0

+   -3.4050    2.9580   -1.6838 O   0  0  0

+   -8.6133   -3.2698    1.0343 C   0  0  0

+    4.0406    0.2383   -0.3977 C   0  0  0

+    4.5982   -1.9332   -1.2109 C   0  0  0

+   -3.0435    5.5906   -0.8325 C   0  0  0

+   -1.6513    4.6890    0.9225 C   0  0  0

+    5.1906    0.2399    0.2702 N   0  0  0

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+    5.7252   -1.8573   -0.5173 N   0  0  0

+   -2.8161    6.8624   -0.3497 C   0  0  0

+   -1.4322    5.9666    1.3949 C   0  0  0

+    6.0090   -0.7903    0.2023 C   0  0  0

+   -2.0105    7.0510    0.7596 C   0  0  0

+    7.3028   -0.7501    0.9740 C   0  0  0

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+  1  2  1  0

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+ 34 59  1  0

+ 35 60  1  0

+ 35 61  1  0

+ 35 62  1  0

+ 36 63  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+61740-00-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+    1.5018    0.2292    0.2528 C   0  0  0

+    0.1358    0.4445    0.2312 C   0  0  0

+    2.6713    1.1811    0.4000 C   0  0  1

+    2.0231   -1.0513    0.1320 C   0  0  0

+   -0.7379   -0.6495    0.0929 C   0  0  0

+   -0.3670    1.6943    0.3406 O   0  0  0

+    3.8432    0.2009    0.7208 C   0  0  1

+    3.0684    1.6863   -0.9745 C   0  0  0

+    1.1538   -2.1386    0.0020 C   0  0  0

+    3.3829   -1.0330    0.1487 O   0  0  0

+   -2.1395   -0.4289    0.0675 C   0  0  0

+   -0.2112   -1.9484   -0.0174 C   0  0  0

+   -1.6923    1.9093    0.3156 C   0  0  0

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+    4.3314    1.3725   -1.1630 C   0  0  0

+   -2.6056    0.8410    0.1778 C   0  0  0

+   -3.2911   -1.3999   -0.0670 C   0  0  0

+   -1.0445   -3.0121   -0.1423 O   0  0  0

+   -2.1148    3.0475    0.4143 O   0  0  0

+   -4.1184    0.8450    0.1262 C   0  0  2

+   -4.5341   -0.6153    0.4065 C   0  0  0

+   -0.2192   -4.1752   -0.2314 C   0  0  0

+   -4.5493    1.2198   -1.1838 O   0  0  0

+    1.9319    1.9080    0.0000 H   0  0  0

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+    2.7319    2.6671    0.0000 H   0  0  0

+    1.5374   -3.1019    0.0000 H   0  0  0

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+   -3.9313   -2.2156    0.0000 H   0  0  0

+   -2.5452   -2.1201    0.0000 H   0  0  0

+   -3.7538    1.8157    0.0000 H   0  0  0

+   -5.4999   -0.2379    0.0000 H   0  0  0

+   -5.0017   -1.5408    0.0000 H   0  0  0

+   -1.0649   -4.7752    0.0000 H   0  0  0

+    0.3808   -5.0209    0.0000 H   0  0  0

+    0.6265   -3.5752    0.0000 H   0  0  0

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+  7 10  1  0

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+ 21 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+ 22 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1928-38-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -0.1010   -0.0583   -0.0036 C   0  0  0

+   -1.1004   -1.0215   -0.0015 C   0  0  0

+   -0.4373    1.2873   -0.0036 C   0  0  0

+    1.2058   -0.4333    0.0001 O   0  0  0

+   -2.4286   -0.6376    0.0006 C   0  0  0

+   -0.6831   -2.7066   -0.0008 Cl  0  0  0

+   -1.7658    1.6666   -0.0016 C   0  0  0

+    1.9801    0.7677   -0.0033 C   0  0  0

+   -2.7611    0.7053    0.0005 C   0  0  0

+    3.4464    0.4200    0.0005 C   0  0  0

+   -4.4295    1.1851    0.0024 Cl  0  0  0

+    4.3677    1.3962   -0.0018 O   0  0  0

+    3.7928   -0.7375    0.0056 O   0  0  0

+    5.7805    1.0612    0.0019 C   0  0  0

+    0.3095    2.0097    0.0000 H   0  0  0

+   -3.1774   -1.3580    0.0000 H   0  0  0

+   -2.0178    2.6746    0.0000 H   0  0  0

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+  8 18  1  0

+  8 19  1  0

+ 14 20  1  0

+ 14 21  1  0

+ 14 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+85-33-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    0.7682    0.3389   -0.0024 C   0  0  0

+    1.3633   -1.0100   -0.0006 C   0  0  0

+    1.8991    1.2662    0.0012 C   0  0  0

+   -0.5729    0.6948   -0.0015 C   0  0  0

+    0.7004   -2.2413   -0.0023 C   0  0  0

+    2.7569   -0.8406    0.0037 C   0  0  0

+    3.0699    0.4804    0.0048 C   0  0  0

+    1.8317    2.6721    0.0003 C   0  0  0

+   -1.6822   -0.1623    0.0009 C   0  0  0

+   -0.6671   -2.4696   -0.0066 C   0  0  0

+    1.5774   -3.4668    0.0002 C   0  0  0

+    0.7514    3.2287   -0.0037 O   0  0  0

+   -1.7070   -1.5600    0.0024 C   0  0  0

+   -3.0008    0.4998    0.0013 C   0  0  0

+   -4.2598   -0.3284    0.0038 C   0  0  0

+   -3.0781    1.8252   -0.0004 C   0  0  0

+   -0.7810    1.7254    0.0000 H   0  0  0

+    3.4577   -1.6244    0.0000 H   0  0  0

+    4.0488    0.8640    0.0000 H   0  0  0

+    2.7160    3.2408    0.0000 H   0  0  0

+   -0.9542   -3.4810    0.0000 H   0  0  0

+    0.7224   -4.0787    0.0000 H   0  0  0

+    2.1893   -4.3218    0.0000 H   0  0  0

+    2.4324   -2.8549    0.0000 H   0  0  0

+   -2.6682   -1.9860    0.0000 H   0  0  0

+   -4.8376    0.5500    0.0000 H   0  0  0

+   -5.1382   -0.9062    0.0000 H   0  0  0

+   -3.6820   -1.2068    0.0000 H   0  0  0

+   -2.1997    2.4030    0.0000 H   0  0  0

+   -4.0177    2.2970    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  8 12  2  0

+  9 13  2  0

+  9 14  1  0

+ 14 15  1  0

+ 14 16  2  0

+  6  7  1  0

+ 10 13  1  0

+  4 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-36-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  6                          1 V2000

+    0.5677   -0.0031    0.0016 C   0  0  0

+    1.3461   -1.2935   -0.0006 C   0  0  0

+    1.1513    1.0543   -0.0004 O   0  0  0

+   -1.1680   -0.0365   -0.0002 Cl  0  0  0

+    0.3783   -1.8773    0.0000 H   0  0  0

+    1.9299   -2.2613    0.0000 H   0  0  0

+    2.3139   -0.7097    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+621-52-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -2.2710   -0.8601    0.0000 O   0  0  0

+   -3.4002    0.0156    0.0011 C   0  0  0

+   -1.1633   -0.0727    0.0012 C   0  0  0

+   -4.6872   -0.8118   -0.0001 C   0  0  0

+    0.0985   -0.6488    0.0005 C   0  0  0

+   -1.2927    1.3087   -0.0028 C   0  0  0

+    1.2231    0.1539    0.0012 C   0  0  0

+   -0.1654    2.1068   -0.0020 C   0  0  0

+    2.5698   -0.4601   -0.0001 N   0  3  0

+    1.0915    1.5300    0.0026 C   0  0  0

+    3.5615    0.2470    0.0006 O   0  0  0

+    2.6863   -1.6725   -0.0017 O   0  5  0

+   -2.6762    0.7580    0.0000 H   0  0  0

+   -4.0560    0.8189    0.0000 H   0  0  0

+   -5.2480    0.0605    0.0000 H   0  0  0

+   -5.5595   -1.3726    0.0000 H   0  0  0

+   -4.1264   -1.6841    0.0000 H   0  0  0

+    0.1977   -1.6810    0.0000 H   0  0  0

+   -2.2350    1.7416    0.0000 H   0  0  0

+   -0.2616    3.1393    0.0000 H   0  0  0

+    1.9367    2.1308    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  5  1  0

+  8  6  2  0

+  9  7  1  0

+ 10  7  2  0

+ 11  9  2  0

+ 12  9  1  0

+  8 10  1  0

+  2 13  1  0

+  2 14  1  0

+  4 15  1  0

+  4 16  1  0

+  4 17  1  0

+  5 18  1  0

+  6 19  1  0

+  8 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+693-98-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -0.6997   -0.0008    0.0019 C   0  0  0

+    0.0950   -1.0927    0.0008 N   0  0  0

+    0.0535    1.0648    0.0008 N   0  0  0

+   -2.2067   -0.0113   -0.0018 C   0  0  0

+    1.3904   -0.6506   -0.0010 C   0  0  0

+    1.3428    0.6953   -0.0009 C   0  0  0

+   -0.2101   -2.0571    0.0000 H   0  0  0

+   -2.2137    1.0001    0.0000 H   0  0  0

+   -3.2181   -0.0183    0.0000 H   0  0  0

+   -2.1997   -1.0227    0.0000 H   0  0  0

+    2.2233   -1.2244    0.0000 H   0  0  0

+    2.1397    1.3183    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  6  2  0

+  2  7  1  0

+  4  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+67730-11-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.6400   -0.6398   -0.0012 N   0  0  0

+   -0.6914   -0.2797   -0.0006 C   0  0  0

+    1.3778    0.5193   -0.0005 C   0  0  0

+    1.2624   -1.8561    0.0027 C   0  0  0

+   -0.7183    1.1262    0.0006 C   0  0  0

+   -1.8233   -0.9707   -0.0008 N   0  0  0

+    0.5576    1.5585    0.0005 N   0  0  0

+    2.7884    0.4437   -0.0010 C   0  0  0

+    2.6085   -1.9407    0.0018 C   0  0  0

+   -1.9583    1.7836    0.0010 C   0  0  0

+   -2.9986   -0.3670    0.0000 C   0  0  0

+    3.3920   -0.7738   -0.0021 C   0  0  0

+    3.6169    1.7025    0.0003 C   0  0  0

+   -3.0966    1.0250    0.0004 C   0  0  0

+   -4.1603   -1.1335   -0.0007 N   0  0  0

+    0.6974   -2.7179    0.0000 H   0  0  0

+    3.0645   -2.8648    0.0000 H   0  0  0

+   -2.0100    2.8128    0.0000 H   0  0  0

+    4.4203   -0.8413    0.0000 H   0  0  0

+    4.4777    1.1360    0.0000 H   0  0  0

+    4.1834    2.5633    0.0000 H   0  0  0

+    2.7561    2.2690    0.0000 H   0  0  0

+   -4.0216    1.4791    0.0000 H   0  0  0

+   -5.0819   -0.6724    0.0000 H   0  0  0

+   -4.0989   -2.1622    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+  8 13  1  0

+ 10 14  2  0

+ 11 15  1  0

+  5  7  1  0

+  9 12  1  0

+ 11 14  1  0

+  4 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 12 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+565-20-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+    0.4128   -0.7128    0.1223 C   0  0  0

+   -1.1303   -1.5483   -0.0367 S   0  0  0

+    0.9323   -0.4564    1.3777 C   0  0  0

+    1.1046   -0.3199   -1.0091 C   0  0  0

+   -2.3945   -0.3211   -0.0537 C   0  0  0

+   -1.1283   -2.1185   -1.3383 O   0  0  0

+   -1.3067   -2.2675    1.1761 O   0  0  0

+    2.1420    0.1980    1.5057 C   0  0  0

+    2.3144    0.3347   -0.8879 C   0  0  0

+   -2.8048    0.2300   -1.2536 C   0  0  0

+   -2.9782    0.0847    1.1327 C   0  0  0

+    2.8364    0.5984    0.3719 C   0  0  0

+   -3.7955    1.1923   -1.2705 C   0  0  0

+   -3.9692    1.0462    1.1230 C   0  0  0

+    4.0621    1.2615    0.4982 N   0  0  0

+   -4.3798    1.6062   -0.0804 C   0  0  0

+    5.1517    0.7911   -0.1405 C   0  0  0

+   -5.3817    2.5793   -0.0938 N   0  0  0

+    6.4380    1.5758   -0.1140 C   0  0  0

+    5.0970   -0.2638   -0.7365 O   0  0  0

+    1.2962   -1.1601    0.0000 H   0  0  0

+    0.7204    0.3730    0.0000 H   0  0  0

+    2.5284   -0.4936    0.0000 H   0  0  0

+    1.9472    1.0367    0.0000 H   0  0  0

+   -2.2092    0.7524    0.0000 H   0  0  0

+   -3.4818   -0.5269    0.0000 H   0  0  0

+   -3.2890    1.8015    0.0000 H   0  0  0

+   -4.5666    0.5258    0.0000 H   0  0  0

+    4.0271    2.0530    0.0000 H   0  0  0

+   -5.1878    3.3475    0.0000 H   0  0  0

+   -6.1439    2.3631    0.0000 H   0  0  0

+    6.8506    0.8995    0.0000 H   0  0  0

+    7.1143    1.9884    0.0000 H   0  0  0

+    6.0254    2.2521    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  2  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  8 12  2  0

+ 10 13  1  0

+ 11 14  2  0

+ 12 15  1  0

+ 13 16  2  0

+ 15 17  1  0

+ 16 18  1  0

+ 17 19  1  0

+ 17 20  2  0

+  9 12  1  0

+ 14 16  1  0

+  3 21  1  0

+  4 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+15088-70-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    1.7131   -0.5435    0.0000 C   0  0  0

+    0.6024    0.4117    0.0000 N   0  0  0

+    3.0204    0.2062    0.0000 C   0  0  0

+   -0.6696   -0.0339    0.0000 C   0  0  0

+    4.1809   -0.4683    0.0000 O   0  0  0

+    3.0239    1.4145    0.0000 O   0  0  0

+   -1.8122    0.9487    0.0000 C   0  0  0

+   -0.8946   -1.2257    0.0000 O   0  0  0

+    5.4405    0.2541    0.0000 C   0  0  0

+   -3.5176   -0.0295    0.0000 Br  0  0  0

+    6.6005   -0.7434    0.0000 C   0  0  0

+    0.9107   -1.2869    0.0000 H   0  0  0

+    2.3610   -1.4248    0.0000 H   0  0  0

+    0.8054    1.4866    0.0000 H   0  0  0

+   -1.0098    1.6922    0.0000 H   0  0  0

+   -2.4602    1.8300    0.0000 H   0  0  0

+    6.2429    0.9976    0.0000 H   0  0  0

+    4.7925    1.1354    0.0000 H   0  0  0

+    5.8873   -1.5728    0.0000 H   0  0  0

+    7.4299   -1.4566    0.0000 H   0  0  0

+    7.3137    0.0860    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  1  0

+  6  3  2  0

+  7  4  1  0

+  8  4  2  0

+  9  5  1  0

+ 10  7  1  0

+ 11  9  1  0

+  1 12  1  0

+  1 13  1  0

+  2 14  1  0

+  7 15  1  0

+  7 16  1  0

+  9 17  1  0

+  9 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+371-47-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 11                          1 V2000

+   -3.3052   -0.6884   -0.0934 C   0  0  0

+   -4.2507   -1.1214    0.9541 C   0  0  0

+   -2.8129    0.5524   -0.0767 O   0  0  0

+   -2.9380   -1.5394   -1.0544 O   0  0  0

+   -5.4809   -0.5775    1.0172 C   0  0  0

+   -5.8371    0.5471    0.1301 C   0  0  0

+   -4.9815    0.9513   -0.8116 O   0  0  0

+   -7.0149    1.1602    0.2694 O   0  0  0

+    6.7778   -0.0555    0.0383 Na  0  3  0

+   15.4331    0.2342    0.0773 Na  0  3  0

+   -4.2449   -2.0061    0.0000 H   0  0  0

+   -6.1398   -1.1679    0.0000 H   0  0  0

+   -2.5875   -2.3517    0.0000 H   0  0  0

+   -7.7997    1.5687    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  5  6  1  0

+  6  7  2  0

+  6  8  1  0

+  2 11  1  0

+  5 12  1  0

+  4 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+24496-65-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 35                          1 V2000

+   -0.2969   -0.2487   -0.0016 C   0  0  0

+   -1.6739    0.0335   -0.0013 C   0  0  0

+    0.6144    0.8242   -0.0001 C   0  0  0

+    0.1699   -1.6327    0.0025 C   0  0  0

+   -2.0944    1.3828    0.0005 C   0  0  0

+   -2.6103   -1.0231   -0.0024 C   0  0  0

+    2.0410    0.5162   -0.0004 C   0  0  0

+    0.1102    2.1361    0.0021 C   0  0  0

+    1.5309   -1.8910    0.0027 C   0  0  0

+   -0.8258   -2.7052    0.0070 C   0  0  0

+   -1.1807    2.3670    0.0014 N   0  0  0

+   -3.4691    1.6515    0.0008 C   0  0  0

+   -2.1448   -2.4075   -0.0033 C   0  0  0

+   -3.9708   -0.7096   -0.0020 C   0  0  0

+    2.4624   -0.8388   -0.0022 C   0  0  0

+    2.9985    1.5376    0.0006 C   0  0  0

+   -4.3769    0.6133   -0.0007 C   0  0  0

+    3.8431   -1.1217   -0.0025 C   0  0  0

+    4.3252    1.2250   -0.0002 C   0  0  0

+    4.7446   -0.1031   -0.0011 C   0  0  0

+    0.7803    2.9474    0.0000 H   0  0  0

+    1.8712   -2.8867    0.0000 H   0  0  0

+   -0.5146   -3.7104    0.0000 H   0  0  0

+   -3.8097    2.6471    0.0000 H   0  0  0

+   -2.8498   -3.1887    0.0000 H   0  0  0

+   -4.6878   -1.4797    0.0000 H   0  0  0

+    2.6944    2.5450    0.0000 H   0  0  0

+   -5.4060    0.8330    0.0000 H   0  0  0

+    4.1762   -2.1198    0.0000 H   0  0  0

+    5.0410    1.9962    0.0000 H   0  0  0

+    5.7739   -0.3217    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  1  0

+  7 16  1  0

+ 12 17  2  0

+ 15 18  1  0

+ 16 19  2  0

+ 18 20  2  0

+  8 11  2  0

+  9 15  2  0

+ 10 13  2  0

+ 14 17  1  0

+ 19 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+ 20 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+346-18-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 39                          1 V2000

+   -0.4799    0.5030   -1.1047 C   0  0  0

+   -1.0617    1.1938   -0.0552 C   0  0  0

+    0.6655    0.9510   -1.7626 N   0  0  0

+   -1.0541   -0.6908   -1.5423 C   0  0  0

+   -2.2133    0.7028    0.5387 C   0  0  0

+   -0.3664    2.6902    0.5664 S   0  0  0

+    1.5381    1.9695   -1.1780 C   0  0  0

+   -2.1980   -1.1763   -0.9427 C   0  0  0

+   -2.7811   -0.4765    0.0991 C   0  0  0

+    0.6828    3.0537   -0.6654 N   0  0  0

+   -1.3966    3.6683    0.5318 O   0  0  0

+    0.4263    2.3392    1.6923 O   0  0  0

+    2.3332    1.3578   -0.0228 C   0  0  0

+   -2.9052   -2.6624   -1.4949 Cl  0  0  0

+   -4.2454   -1.0897    0.8638 S   0  0  0

+    0.7562    4.4058   -1.2245 C   0  0  0

+    3.3404   -0.0174   -0.6434 S   0  0  0

+   -5.4135   -1.1820   -0.3064 N   0  0  0

+   -3.9572   -2.4325    1.2284 O   0  0  0

+   -4.6719   -0.0687    1.7554 O   0  0  0

+    4.1493   -0.5350    0.8955 C   0  0  0

+    5.0765   -1.7183    0.6112 C   0  0  0

+    4.3293   -2.7830    0.0962 F   0  0  0

+    6.0477   -1.3364   -0.3205 F   0  0  0

+    5.7004   -2.1176    1.7981 F   0  0  0

+    1.2198    0.1706    0.0000 H   0  0  0

+   -0.3933   -1.3834    0.0000 H   0  0  0

+   -2.8745    1.3950    0.0000 H   0  0  0

+    2.2108    2.6505    0.0000 H   0  0  0

+    3.2708    1.5506    0.0000 H   0  0  0

+    2.5481    2.2906    0.0000 H   0  0  0

+    1.7120    4.3539    0.0000 H   0  0  0

+    0.8081    5.3616    0.0000 H   0  0  0

+   -0.1996    4.4577    0.0000 H   0  0  0

+   -5.9559   -0.3933    0.0000 H   0  0  0

+   -5.8253   -2.0461    0.0000 H   0  0  0

+    5.0760   -0.2951    0.0000 H   0  0  0

+    4.2999    0.4103    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  6 11  2  0

+  6 12  2  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 13 17  1  0

+ 15 18  1  0

+ 15 19  2  0

+ 15 20  2  0

+ 17 21  1  0

+ 21 22  1  0

+ 22 23  1  0

+ 22 24  1  0

+ 22 25  1  0

+  7 10  1  0

+  8  9  2  0

+  3 26  1  0

+  4 27  1  0

+  5 28  1  0

+  7 29  1  0

+ 13 30  1  0

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+ 16 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1761-71-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 42                          1 V2000

+    1.2492   -0.0003    0.2314 C   0  0  0

+    0.0000   -0.0013    1.1148 C   0  0  0

+    2.0821    1.2486    0.5274 C   0  0  0

+    2.0821   -1.2498    0.5244 C   0  0  0

+   -1.2492   -0.0003    0.2314 C   0  0  0

+    3.3313    1.2497   -0.3560 C   0  0  0

+    3.3313   -1.2488   -0.3589 C   0  0  0

+   -2.0821   -1.2499    0.5244 C   0  0  0

+   -2.0821    1.2486    0.5274 C   0  0  0

+    4.1641    0.0001   -0.0630 C   0  0  0

+   -3.3313   -1.2488   -0.3589 C   0  0  0

+   -3.3313    1.2496   -0.3560 C   0  0  0

+    5.3635    0.0011   -0.9111 N   0  0  0

+   -4.1641    0.0001   -0.0630 C   0  0  0

+   -5.3635    0.0011   -0.9111 N   0  0  0

+    0.7623    0.9089    0.0000 H   0  0  0

+   -0.5159   -0.8943    0.0000 H   0  0  0

+    0.5159   -0.8943    0.0000 H   0  0  0

+    2.2824    2.2603    0.0000 H   0  0  0

+    1.1289    1.6424    0.0000 H   0  0  0

+    1.1291   -1.6440    0.0000 H   0  0  0

+    2.2835   -2.2613    0.0000 H   0  0  0

+   -0.7623    0.9089    0.0000 H   0  0  0

+    4.2844    1.6439    0.0000 H   0  0  0

+    3.1299    2.2612    0.0000 H   0  0  0

+    3.1309   -2.2605    0.0000 H   0  0  0

+    4.2845   -1.6426    0.0000 H   0  0  0

+   -2.2835   -2.2614    0.0000 H   0  0  0

+   -1.1291   -1.6441    0.0000 H   0  0  0

+   -1.1289    1.6425    0.0000 H   0  0  0

+   -2.2825    2.2603    0.0000 H   0  0  0

+    4.6511   -0.9091    0.0000 H   0  0  0

+   -4.2845   -1.6426    0.0000 H   0  0  0

+   -3.1310   -2.2605    0.0000 H   0  0  0

+   -3.1299    2.2611    0.0000 H   0  0  0

+   -4.2844    1.6438    0.0000 H   0  0  0

+    5.8799   -0.8917    0.0000 H   0  0  0

+    5.8784    0.8947    0.0000 H   0  0  0

+   -4.6511   -0.9091    0.0000 H   0  0  0

+   -5.8784    0.8947    0.0000 H   0  0  0

+   -5.8799   -0.8917    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  8 11  1  0

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+ 10 13  1  0

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+ 14 15  1  0

+  7 10  1  0

+ 12 14  1  0

+  1 16  1  0

+  2 17  1  0

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+  3 19  1  0

+  3 20  1  0

+  4 21  1  0

+  4 22  1  0

+  5 23  1  0

+  6 24  1  0

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+  7 26  1  0

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+  8 29  1  0

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+  9 31  1  0

+ 10 32  1  0

+ 11 33  1  0

+ 11 34  1  0

+ 12 35  1  0

+ 12 36  1  0

+ 13 37  1  0

+ 13 38  1  0

+ 14 39  1  0

+ 15 40  1  0

+ 15 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110-59-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    0.6055   -0.2500    0.0000 C   0  0  0

+   -0.5265    0.7793    0.0000 C   0  0  0

+    1.9532    0.4741    0.0000 C   0  0  0

+   -1.8232    0.0826    0.0000 C   0  0  0

+    3.0852   -0.5552    0.0000 C   0  0  0

+   -2.8239   -0.4551    0.0000 N   0  0  0

+   -0.2574   -1.0062    0.0000 H   0  0  0

+    1.2594   -1.1929    0.0000 H   0  0  0

+    0.3364    1.5356    0.0000 H   0  0  0

+   -1.1804    1.7222    0.0000 H   0  0  0

+    2.8161    1.2303    0.0000 H   0  0  0

+    1.2993    1.4170    0.0000 H   0  0  0

+    2.3133   -1.4042    0.0000 H   0  0  0

+    3.9342   -1.3271    0.0000 H   0  0  0

+    3.8571    0.2938    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

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+  1  7  1  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  5 13  1  0

+  5 14  1  0

+  5 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+68162-37-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+    0.3822    1.3275    0.1667 C   0  0  0

+   -1.0140    1.5059    0.0194 C   0  0  0

+    1.1160    0.3256   -0.3614 O   0  0  0

+    1.2374    2.1502    0.8712 C   0  0  0

+   -1.8395    0.4282    0.0171 C   0  0  0

+    2.4004    0.4816   -0.0123 C   0  0  0

+    2.5190    1.5934    0.7474 C   0  0  0

+   -1.3379   -0.8467    0.3626 C   0  0  0

+   -3.2654    0.5888   -0.3474 N   0  3  0

+    3.5113   -0.4172   -0.3992 N   0  3  0

+   -2.1184   -1.9394    0.2241 O   0  0  0

+   -0.2021   -0.9597    0.7850 O   0  0  0

+   -4.0060   -0.3781   -0.3495 O   0  0  0

+   -3.6978    1.6878   -0.6452 O   0  5  0

+    4.6456   -0.1797   -0.0245 O   0  0  0

+    3.2909   -1.3943   -1.0923 O   0  5  0

+   -1.3398   -3.0597    0.6490 C   0  0  0

+   -1.3874    2.4015    0.0000 H   0  0  0

+    1.0655    3.1052    0.0000 H   0  0  0

+    3.3576    2.0817    0.0000 H   0  0  0

+   -2.1366   -3.6135    0.0000 H   0  0  0

+   -0.7860   -3.8565    0.0000 H   0  0  0

+   -0.5430   -2.5059    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

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+  8 11  1  0

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+  9 13  2  0

+  9 14  1  0

+ 10 15  2  0

+ 10 16  1  0

+ 11 17  1  0

+  6  7  2  0

+  2 18  1  0

+  4 19  1  0

+  7 20  1  0

+ 17 21  1  0

+ 17 22  1  0

+ 17 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6257-64-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 41                          1 V2000

+   -4.4942   -0.0202    0.0028 C   0  0  0

+   -3.9498   -1.3007    0.0007 C   0  0  0

+   -3.6605    1.0944    0.0038 C   0  0  0

+   -5.8772    0.1468   -0.0019 N   0  0  0

+   -2.5835   -1.4699   -0.0004 C   0  0  0

+   -2.2935    0.9336    0.0027 C   0  0  0

+   -6.4524    1.4942    0.0003 C   0  0  0

+   -6.7565   -1.0250   -0.0090 C   0  0  0

+   -1.7423   -0.3524    0.0006 C   0  0  0

+   -0.3871   -0.5160   -0.0001 N   0  0  0

+    0.3871    0.5158    0.0008 N   0  0  0

+    1.7423    0.3522    0.0002 C   0  0  0

+    2.5837    1.4700    0.0012 C   0  0  0

+    2.2933   -0.9333    0.0043 C   0  0  0

+    3.9497    1.3010    0.0005 C   0  0  0

+    3.6607   -1.0942    0.0036 C   0  0  0

+    4.4942    0.0200   -0.0012 C   0  0  0

+    5.8772   -0.1469   -0.0024 N   0  0  0

+    6.4524   -1.4943   -0.0041 C   0  0  0

+    6.7565    1.0249   -0.0018 C   0  0  0

+   -4.5783   -2.1343    0.0000 H   0  0  0

+   -4.0725    2.0536    0.0000 H   0  0  0

+   -2.1759   -2.4310    0.0000 H   0  0  0

+   -1.6688    1.7700    0.0000 H   0  0  0

+   -5.4923    1.9041    0.0000 H   0  0  0

+   -6.8623    2.4543    0.0000 H   0  0  0

+   -7.4125    1.0843    0.0000 H   0  0  0

+   -7.5915   -0.3984    0.0000 H   0  0  0

+   -7.3831   -1.8600    0.0000 H   0  0  0

+   -5.9215   -1.6516    0.0000 H   0  0  0

+    2.1760    2.4310    0.0000 H   0  0  0

+    1.6686   -1.7697    0.0000 H   0  0  0

+    4.5781    2.1346    0.0000 H   0  0  0

+    4.0727   -2.0534    0.0000 H   0  0  0

+    5.4923   -1.9042    0.0000 H   0  0  0

+    6.8623   -2.4544    0.0000 H   0  0  0

+    7.4125   -1.0844    0.0000 H   0  0  0

+    7.5915    0.3983    0.0000 H   0  0  0

+    7.3831    1.8599    0.0000 H   0  0  0

+    5.9215    1.6515    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  4  7  1  0

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+  6  9  1  0

+ 16 17  2  0

+  2 21  1  0

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+ 13 31  1  0

+ 14 32  1  0

+ 15 33  1  0

+ 16 34  1  0

+ 19 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+ 20 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+103393-72-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+   -2.0031   -0.0453   -0.0107 C   0  0  0

+   -0.9741   -1.0633    0.1965 C   0  0  0

+   -1.4894    1.1414   -0.0202 C   0  0  0

+   -3.4125   -0.3752   -0.1852 C   0  0  0

+    0.2701   -0.2875    0.3125 C   0  0  0

+   -1.3668   -2.3124    0.2265 C   0  0  0

+   -0.0396    0.9976    0.1855 C   0  0  0

+   -2.4317    2.2584   -0.2228 C   0  0  0

+   -3.7553   -1.8069   -0.1410 C   0  0  0

+   -4.2509    0.6169   -0.3655 C   0  0  0

+    1.6687   -0.6899    0.5265 C   0  0  0

+   -2.7827   -2.6782    0.0589 C   0  0  0

+    1.0325    2.0075    0.2629 C   0  0  0

+   -3.7170    1.9968   -0.3801 C   0  0  0

+    2.6191    0.2167    0.5941 C   0  0  0

+    2.2803    1.6434    0.4539 C   0  0  0

+    4.0499   -0.2026    0.8131 C   0  0  0

+    4.8455   -0.4802   -0.7809 Cl  0  0  0

+   -0.6193   -3.0997    0.0000 H   0  0  0

+   -2.0752    3.2838    0.0000 H   0  0  0

+   -4.7916   -2.1305    0.0000 H   0  0  0

+   -5.3216    0.4373    0.0000 H   0  0  0

+    1.9276   -1.7442    0.0000 H   0  0  0

+   -3.0395   -3.7330    0.0000 H   0  0  0

+    0.7789    3.0631    0.0000 H   0  0  0

+   -4.4174    2.8263    0.0000 H   0  0  0

+    3.0672    2.3913    0.0000 H   0  0  0

+    4.8601    0.5200    0.0000 H   0  0  0

+    3.8112    0.8565    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  7 13  1  0

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+  5  7  2  0

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+  6 19  1  0

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+ 10 22  1  0

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+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97-00-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.6333   -0.3977   -0.0029 C   0  0  0

+   -0.7067   -0.7375   -0.0029 C   0  0  0

+    1.0090    0.9336   -0.0004 C   0  0  0

+    1.6659   -1.4583    0.0005 N   0  3  0

+   -1.6710    0.2528   -0.0003 C   0  0  0

+    0.0431    1.9245    0.0022 C   0  0  0

+    2.6916    1.3610   -0.0010 Cl  0  0  0

+    1.3349   -2.6304    0.0034 O   0  0  0

+    2.8465   -1.1588    0.0005 O   0  5  0

+   -1.2961    1.5836    0.0027 C   0  0  0

+   -3.1056   -0.1117   -0.0003 N   0  3  0

+   -3.9556    0.7607    0.0020 O   0  0  0

+   -3.4361   -1.2840   -0.0025 O   0  5  0

+   -0.9884   -1.7353    0.0000 H   0  0  0

+    0.3241    2.9225    0.0000 H   0  0  0

+   -2.0199    2.3260    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+  6 10  2  0

+  2 14  1  0

+  6 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57309-27-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+    0.6286    0.3341   -2.4825 C   0  0  0

+    0.3400    0.1358   -0.9931 C   0  0  0

+   -0.5108    1.2719   -0.4692 C   0  0  0

+   -0.4579   -1.0816   -0.7877 N   0  0  0

+    1.6306    0.0517   -0.2196 C   0  0  0

+   -0.2295    2.4518   -0.4483 O   0  0  0

+   -1.7508    0.6435    0.0082 C   0  0  0

+    0.2654   -1.8989    0.1866 O   0  0  0

+   -1.6677   -0.7417   -0.2026 C   0  0  0

+    2.6221   -0.8227   -0.6226 C   0  0  0

+    1.8250    0.8534    0.8899 C   0  0  0

+   -2.8992    1.1939    0.5914 C   0  0  0

+   -2.7391   -1.5503    0.1763 C   0  0  0

+    3.8062   -0.8999    0.0870 C   0  0  0

+    3.0087    0.7763    1.5993 C   0  0  0

+   -3.9437    0.3752    0.9565 C   0  0  0

+   -3.8619   -0.9933    0.7491 C   0  0  0

+    3.9983   -0.1026    1.1995 C   0  0  0

+    1.1737   -0.4592    0.0000 H   0  0  0

+    1.4219    0.8792    0.0000 H   0  0  0

+    0.0835    1.1274    0.0000 H   0  0  0

+    0.9033   -2.6197    0.0000 H   0  0  0

+    2.2527   -1.7115    0.0000 H   0  0  0

+    1.2549    1.6289    0.0000 H   0  0  0

+   -3.0038    2.1508    0.0000 H   0  0  0

+   -2.6497   -2.5087    0.0000 H   0  0  0

+    4.3769   -1.6750    0.0000 H   0  0  0

+    3.3797    1.6645    0.0000 H   0  0  0

+   -4.8214    0.7705    0.0000 H   0  0  0

+   -4.6644   -1.5248    0.0000 H   0  0  0

+    4.9167    0.1856    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  1  0

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+  5  2  1  0

+  6  3  2  0

+  7  3  1  0

+  8  4  1  0

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+ 10  5  2  0

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+ 18 14  2  0

+  7  9  1  0

+ 16 17  2  0

+ 15 18  1  0

+  1 19  1  0

+  1 20  1  0

+  1 21  1  0

+  8 22  1  0

+ 10 23  1  0

+ 11 24  1  0

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+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+836-37-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -0.4375   -1.2019    0.0497 C   0  0  0

+   -1.1658   -0.0647    0.0520 O   0  0  0

+    0.9652   -1.2889    0.1063 C   0  0  0

+   -1.3203   -2.2674   -0.0125 C   0  0  0

+   -2.4681   -0.3698   -0.0118 C   0  0  0

+    1.7342   -0.1358    0.0552 C   0  0  0

+   -2.6068   -1.7162   -0.0471 C   0  0  0

+   -3.5791    0.6083   -0.0303 N   0  3  0

+    3.1964   -0.2316   -0.0064 C   0  0  0

+    1.1004    1.1483    0.0626 C   0  0  0

+   -4.7319    0.2196   -0.0902 O   0  0  0

+   -3.3405    1.8019    0.0145 O   0  5  0

+    3.9442    0.8898   -0.0562 O   0  0  0

+    3.7346   -1.3222   -0.0127 O   0  0  0

+    0.5977    2.1670    0.0684 N   0  0  0

+    5.3918    0.7950   -0.1172 C   0  0  0

+    1.4212   -2.2085    0.0000 H   0  0  0

+   -1.0792   -3.2652    0.0000 H   0  0  0

+   -3.4916   -2.2366    0.0000 H   0  0  0

+    5.3247   -0.2293    0.0000 H   0  0  0

+    6.4161    0.7279    0.0000 H   0  0  0

+    5.4589    1.8193    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

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+  5  7  2  0

+  3 17  1  0

+  4 18  1  0

+  7 19  1  0

+ 16 20  1  0

+ 16 21  1  0

+ 16 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+123-32-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -1.3371   -0.0207    0.0019 C   0  0  0

+   -0.6028   -1.1937    0.0013 C   0  0  0

+   -0.7177    1.1463    0.0012 N   0  0  0

+   -2.8431   -0.0746   -0.0031 C   0  0  0

+    0.7176   -1.1465    0.0002 N   0  0  0

+    0.6030    1.1935    0.0001 C   0  0  0

+    1.3370    0.0209   -0.0005 C   0  0  0

+    2.8431    0.0748   -0.0013 C   0  0  0

+   -1.0783   -2.0897    0.0000 H   0  0  0

+   -2.8794    0.9391    0.0000 H   0  0  0

+   -3.8568   -0.1109    0.0000 H   0  0  0

+   -2.8068   -1.0883    0.0000 H   0  0  0

+    1.0785    2.0895    0.0000 H   0  0  0

+    2.8794   -0.9389    0.0000 H   0  0  0

+    3.8568    0.1111    0.0000 H   0  0  0

+    2.8068    1.0885    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  6 13  1  0

+  8 14  1  0

+  8 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+64188-64-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 43                          1 V2000

+   -0.5985    1.1039   -1.3707 C   0  0  0

+   -0.0489   -0.3282   -1.4523 C   0  0  0

+    0.5193    0.6611   -0.5269 N   0  0  0

+   -1.8115    1.3482   -0.5049 C   0  0  0

+   -0.7550   -1.4034   -0.6610 C   0  0  0

+    1.7476    1.1681   -1.1531 C   0  0  0

+   -2.3982    0.2961    0.1892 C   0  0  0

+   -2.3334    2.6226   -0.4080 C   0  0  0

+   -1.8665   -1.0866    0.1116 C   0  0  0

+   -0.2888   -2.7019   -0.7100 C   0  0  0

+    2.9401    0.7471   -0.3334 C   0  0  0

+   -3.5202    0.5438    0.9848 C   0  0  0

+   -3.4439    2.8598    0.3813 C   0  0  0

+   -2.5050   -2.0966    0.8365 C   0  0  0

+   -0.9260   -3.6959    0.0101 C   0  0  0

+    3.5743   -0.4520   -0.6009 C   0  0  0

+    3.4032    1.5623    0.6821 C   0  0  0

+   -4.0349    1.8195    1.0758 C   0  0  0

+   -2.0327   -3.3906    0.7820 C   0  0  0

+    4.6679   -0.8381    0.1509 C   0  0  0

+    4.4971    1.1761    1.4341 C   0  0  0

+    5.1276   -0.0253    1.1705 C   0  0  0

+   -0.3422    1.9693    0.0000 H   0  0  0

+    0.7200   -0.8009    0.0000 H   0  0  0

+    2.2716    1.9030    0.0000 H   0  0  0

+    1.1861    1.8748    0.0000 H   0  0  0

+   -1.7545    3.3151    0.0000 H   0  0  0

+    0.6081   -2.8034    0.0000 H   0  0  0

+   -4.1033   -0.1452    0.0000 H   0  0  0

+   -3.8135    3.6833    0.0000 H   0  0  0

+   -3.4025   -2.0003    0.0000 H   0  0  0

+   -0.6032   -4.5388    0.0000 H   0  0  0

+    2.9847   -1.1354    0.0000 H   0  0  0

+    3.0874    2.4079    0.0000 H   0  0  0

+   -4.9355    1.8795    0.0000 H   0  0  0

+   -2.6446   -4.0541    0.0000 H   0  0  0

+    4.9845   -1.6834    0.0000 H   0  0  0

+    5.0878    1.8586    0.0000 H   0  0  0

+    6.0301   -0.0395    0.0000 H   0  0  0

+  1  2  1  0

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+  7  9  1  0

+ 13 18  1  0

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+ 21 22  2  0

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+ 17 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 20 37  1  0

+ 21 38  1  0

+ 22 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+29590-42-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 32                          1 V2000

+    3.6377   -0.0405   -0.0298 C   0  0  0

+    2.3937    0.4495    0.1416 O   0  0  0

+    4.8044    0.8303    0.1698 C   0  0  0

+    3.7945   -1.2039   -0.3445 O   0  0  0

+    1.2408   -0.4110   -0.0556 C   0  0  0

+    6.0325    0.3465    0.0006 C   0  0  0

+   -0.0400    0.3858    0.2000 C   0  0  0

+   -1.2547   -0.5209   -0.0078 C   0  0  0

+   -2.5356    0.2760    0.2478 C   0  0  0

+   -3.7503   -0.6308    0.0399 C   0  0  0

+   -5.0312    0.1661    0.2956 C   0  0  0

+   -5.1017    1.3442   -0.6780 C   0  0  0

+   -6.2459   -0.7406    0.0877 C   0  0  0

+    4.6570    1.9321    0.0000 H   0  0  0

+    0.5411   -1.2747    0.0000 H   0  0  0

+    2.0111   -1.2125    0.0000 H   0  0  0

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+   -1.9544   -1.3846    0.0000 H   0  0  0

+   -0.4844   -1.3224    0.0000 H   0  0  0

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+   -4.4500   -1.4945    0.0000 H   0  0  0

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+   -5.1681    2.4538    0.0000 H   0  0  0

+   -6.2113    1.2778    0.0000 H   0  0  0

+   -6.9108    0.1502    0.0000 H   0  0  0

+   -7.1367   -1.4055    0.0000 H   0  0  0

+   -5.5810   -1.6314    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+118-92-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.1143    0.2636   -0.0083 C   0  0  0

+    0.5744   -0.9599   -0.0206 C   0  0  0

+    0.6068    1.4609    0.0233 C   0  0  0

+   -1.5868    0.2857   -0.0346 C   0  0  0

+    1.9638   -0.9667   -0.0013 C   0  0  0

+   -0.1291   -2.1564   -0.0515 N   0  0  0

+    1.9837    1.4333    0.0420 C   0  0  0

+   -2.2825    0.2073    1.1170 O   0  0  0

+   -2.1743    0.3747   -1.0946 O   0  0  0

+    2.6605    0.2235    0.0298 C   0  0  0

+    0.1041    2.3717    0.0000 H   0  0  0

+    2.4791   -1.8705    0.0000 H   0  0  0

+   -1.1694   -2.1482    0.0000 H   0  0  0

+    0.3839   -3.0615    0.0000 H   0  0  0

+    2.5189    2.3254    0.0000 H   0  0  0

+   -3.3163    0.0908    0.0000 H   0  0  0

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+  1  2  2  0

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+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+61788-44-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.8862    0.0001    0.0021 C   0  0  0

+   -0.1913   -1.2009    0.0012 C   0  0  0

+   -0.1916    1.2007    0.0013 C   0  0  0

+   -2.2452    0.0000   -0.0019 O   0  0  0

+    1.1900   -1.1981   -0.0004 C   0  0  0

+    1.1901    1.1981   -0.0004 C   0  0  0

+    1.8802    0.0002   -0.0012 C   0  0  0

+   -0.7084   -2.0996    0.0000 H   0  0  0

+   -0.7088    2.0994    0.0000 H   0  0  0

+   -3.2820   -0.0001    0.0000 H   0  0  0

+    1.7098   -2.0952    0.0000 H   0  0  0

+    1.7098    2.0953    0.0000 H   0  0  0

+    2.9170    0.0002    0.0000 H   0  0  0

+  1  2  1  0

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+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+114454-59-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+   -0.5490    0.5917   -0.0433 C   0  0  0

+   -1.3716   -0.6273   -0.0070 C   0  0  0

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+ 18 33  1  0

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+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+ 25 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+51325-91-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 41                          1 V2000

+    3.5714    0.0942   -0.0022 C   0  0  0

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+ 21 22  1  0

+ 21 23  1  0

+  8 10  1  0

+ 19 20  1  0

+  2 24  1  0

+  4 25  1  0

+  9 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 22 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+ 23 38  1  0

+ 23 39  1  0

+ 23 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2426-08-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -2.4658    0.2133   -0.5089 C   0  0  0

+   -3.7044   -0.5961   -0.1196 C   0  0  0

+   -3.3003    0.5744    0.5935 O   0  0  0

+   -1.2115   -0.4922    0.0106 C   0  0  0

+   -0.0546    0.2638   -0.3529 O   0  0  0

+    1.0777   -0.4426    0.1577 C   0  0  0

+    2.3566    0.3178   -0.1990 C   0  0  0

+    3.5689   -0.4386    0.3478 C   0  0  0

+    4.8478    0.3218   -0.0090 C   0  0  0

+   -1.9897    1.1734    0.0000 H   0  0  0

+   -4.7756   -0.5654    0.0000 H   0  0  0

+   -3.4133   -1.6275    0.0000 H   0  0  0

+   -1.8789   -1.3307    0.0000 H   0  0  0

+   -0.4899   -1.2846    0.0000 H   0  0  0

+    0.3738   -1.2507    0.0000 H   0  0  0

+    1.7642   -1.2655    0.0000 H   0  0  0

+    3.0606    1.1258    0.0000 H   0  0  0

+    1.6701    1.1407    0.0000 H   0  0  0

+    2.8649   -1.2466    0.0000 H   0  0  0

+    4.2554   -1.2615    0.0000 H   0  0  0

+    5.3955   -0.5994    0.0000 H   0  0  0

+    5.7690    0.8695    0.0000 H   0  0  0

+    4.3001    1.2430    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  6  7  1  0

+  7  8  1  0

+  8  9  1  0

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+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  4 13  1  0

+  4 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+603-54-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.0018   -0.6236    0.0317 N   0  0  0

+   -0.0121   -1.9698    0.0946 C   0  0  0

+    1.2162    0.0662   -0.0080 C   0  0  0

+   -1.2092    0.0851    0.0004 C   0  0  0

+    1.0329   -2.6747   -0.3823 N   0  0  0

+   -0.9642   -2.5484    0.5815 O   0  0  0

+    1.7235    0.5128   -1.2209 C   0  0  0

+    1.9165    0.3101    1.1663 C   0  0  0

+   -2.0489   -0.0196   -1.1004 C   0  0  0

+   -1.5718    0.8898    1.0728 C   0  0  0

+    2.9250    1.1933   -1.2567 C   0  0  0

+    3.1171    0.9910    1.1238 C   0  0  0

+   -3.2392    0.6809   -1.1283 C   0  0  0

+   -2.7630    1.5875    1.0388 C   0  0  0

+    3.6223    1.4299   -0.0865 C   0  0  0

+   -3.5946    1.4855   -0.0616 C   0  0  0

+    0.9746   -3.5083    0.0000 H   0  0  0

+    1.7839   -2.3084    0.0000 H   0  0  0

+    1.2390    1.1936    0.0000 H   0  0  0

+    2.2614   -0.4510    0.0000 H   0  0  0

+   -2.2181   -0.8379    0.0000 H   0  0  0

+   -0.9503    1.4484    0.0000 H   0  0  0

+    2.5833    1.9559    0.0000 H   0  0  0

+    3.5996    0.3088    0.0000 H   0  0  0

+   -3.8633    0.1253    0.0000 H   0  0  0

+   -2.5938    2.4058    0.0000 H   0  0  0

+    4.3469    1.8460    0.0000 H   0  0  0

+   -4.3212    1.8981    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  2  2  0

+  7  3  2  0

+  8  3  1  0

+  9  4  2  0

+ 10  4  1  0

+ 11  7  1  0

+ 12  8  2  0

+ 13  9  1  0

+ 14 10  2  0

+ 15 11  2  0

+ 16 13  2  0

+ 12 15  1  0

+ 14 16  1  0

+  5 17  1  0

+  5 18  1  0

+  7 19  1  0

+  8 20  1  0

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+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+555-68-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.2371    0.2630   -0.0040 C   0  0  0

+   -0.9356   -0.4987   -0.0033 C   0  0  0

+    0.1554    1.6594   -0.0015 C   0  0  0

+    1.5505   -0.4011   -0.0013 C   0  0  0

+   -2.1625    0.1310   -0.0002 C   0  0  0

+   -1.0786    2.2740    0.0016 C   0  0  0

+    2.6797    0.3372   -0.0019 C   0  0  0

+   -2.2350    1.5130    0.0018 C   0  0  0

+   -3.4050   -0.6733    0.0005 N   0  3  0

+    3.9847   -0.3227    0.0008 C   0  0  0

+   -4.4895   -0.1187    0.0033 O   0  0  0

+   -3.3431   -1.8897   -0.0016 O   0  5  0

+    5.1138    0.4156    0.0001 O   0  0  0

+    4.0521   -1.5370    0.0037 O   0  0  0

+   -0.8829   -1.5335    0.0000 H   0  0  0

+    1.0200    2.2303    0.0000 H   0  0  0

+    1.6079   -1.4356    0.0000 H   0  0  0

+   -1.1407    3.3082    0.0000 H   0  0  0

+    2.6223    1.3717    0.0000 H   0  0  0

+   -3.1596    1.9806    0.0000 H   0  0  0

+    5.9810    0.9826    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  5  8  2  0

+  5  9  1  0

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+ 10 13  1  0

+ 10 14  2  0

+  6  8  1  0

+  2 15  1  0

+  3 16  1  0

+  4 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+ 13 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112-55-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 38                          1 V2000

+   -0.8881   -0.3500   -0.0038 C   0  0  0

+   -2.1554    0.5072    0.0055 C   0  0  0

+    0.3425    0.5591    0.0061 C   0  0  0

+   -3.3860   -0.4018   -0.0044 C   0  0  0

+    1.6098   -0.2981   -0.0033 C   0  0  0

+   -4.6533    0.4554    0.0050 C   0  0  0

+    2.8404    0.6110    0.0067 C   0  0  0

+   -5.8840   -0.4537   -0.0050 C   0  0  0

+    4.1077   -0.2462   -0.0027 C   0  0  0

+   -7.1513    0.4035    0.0044 C   0  0  0

+    5.3383    0.6628    0.0072 C   0  0  0

+   -8.3819   -0.5056   -0.0055 C   0  0  0

+    6.8409   -0.3535   -0.0039 S   0  0  0

+   -1.6343   -1.2217    0.0000 H   0  0  0

+   -0.1063   -1.1900    0.0000 H   0  0  0

+   -1.4092    1.3789    0.0000 H   0  0  0

+   -2.9372    1.3472    0.0000 H   0  0  0

+    1.0887    1.4308    0.0000 H   0  0  0

+   -0.4393    1.3991    0.0000 H   0  0  0

+   -4.1322   -1.2735    0.0000 H   0  0  0

+   -2.6042   -1.2418    0.0000 H   0  0  0

+    0.8636   -1.1698    0.0000 H   0  0  0

+    2.3916   -1.1381    0.0000 H   0  0  0

+   -3.9071    1.3271    0.0000 H   0  0  0

+   -5.4351    1.2954    0.0000 H   0  0  0

+    3.5866    1.4827    0.0000 H   0  0  0

+    2.0586    1.4510    0.0000 H   0  0  0

+   -6.6302   -1.3254    0.0000 H   0  0  0

+   -5.1022   -1.2937    0.0000 H   0  0  0

+    3.3615   -1.1179    0.0000 H   0  0  0

+    4.8895   -1.0862    0.0000 H   0  0  0

+   -6.4051    1.2752    0.0000 H   0  0  0

+   -7.9331    1.2435    0.0000 H   0  0  0

+    6.0845    1.5345    0.0000 H   0  0  0

+    4.5565    1.5028    0.0000 H   0  0  0

+   -9.0637    0.4174    0.0000 H   0  0  0

+   -9.3049   -1.1874    0.0000 H   0  0  0

+   -7.7001   -1.4286    0.0000 H   0  0  0

+    7.7914   -0.9964    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  8 10  1  0

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+ 10 12  1  0

+ 11 13  1  0

+  1 14  1  0

+  1 15  1  0

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+  3 18  1  0

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+  5 22  1  0

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+  8 29  1  0

+  9 30  1  0

+  9 31  1  0

+ 10 32  1  0

+ 10 33  1  0

+ 11 34  1  0

+ 11 35  1  0

+ 12 36  1  0

+ 12 37  1  0

+ 12 38  1  0

+ 13 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+693-13-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+   -2.1681    0.2959    0.1858 C   0  0  0

+   -1.1787   -0.6012   -0.4163 N   0  0  0

+   -2.7224    1.2366   -0.8860 C   0  0  0

+   -3.3107   -0.5302    0.7798 C   0  0  0

+    0.0000   -0.6013   -0.0001 C   0  0  0

+    1.1786   -0.6014    0.4162 N   0  0  0

+    2.1681    0.2958   -0.1858 C   0  0  0

+    2.7225    1.2363    0.8861 C   0  0  0

+    3.3107   -0.5303   -0.7798 C   0  0  0

+   -1.4370    0.8912    0.0000 H   0  0  0

+   -1.9101    1.7152    0.0000 H   0  0  0

+   -3.2010    2.0489    0.0000 H   0  0  0

+   -3.5347    0.7580    0.0000 H   0  0  0

+   -3.8631    0.2339    0.0000 H   0  0  0

+   -4.0748   -1.0826    0.0000 H   0  0  0

+   -2.7583   -1.2943    0.0000 H   0  0  0

+    1.4370    0.8912    0.0000 H   0  0  0

+    3.5347    0.7575    0.0000 H   0  0  0

+    3.2013    2.0485    0.0000 H   0  0  0

+    1.9103    1.7151    0.0000 H   0  0  0

+    2.7583   -1.2944    0.0000 H   0  0  0

+    4.0748   -1.0827    0.0000 H   0  0  0

+    3.8631    0.2338    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  5  6  2  0

+  6  7  1  0

+  7  8  1  0

+  7  9  1  0

+  1 10  1  0

+  3 11  1  0

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+  4 14  1  0

+  4 15  1  0

+  4 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+127-07-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    0.5318    0.0103   -0.0013 C   0  0  0

+   -0.6288    0.6956    0.0010 N   0  0  0

+    1.7055    0.6728    0.0000 N   0  0  0

+    0.5199   -1.2055    0.0005 O   0  0  0

+   -1.8619   -0.0005   -0.0004 O   0  0  0

+   -0.6190    1.7064    0.0000 H   0  0  0

+    2.5760    0.1589    0.0000 H   0  0  0

+    1.7153    1.6836    0.0000 H   0  0  0

+   -2.7422   -0.4974    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+503-09-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+   -0.3804   -0.0726   -0.5305 C   0  0  0

+   -1.6800   -0.6763    0.0056 C   0  0  0

+   -1.3566    0.7067    0.1635 O   0  0  0

+    0.7698   -0.4128    0.4193 C   0  0  0

+    1.9582    0.1392   -0.0709 F   0  0  0

+    0.0740    0.7988    0.0000 H   0  0  0

+   -2.6627   -0.6683    0.0000 H   0  0  0

+   -1.4719   -1.6368    0.0000 H   0  0  0

+    0.2392   -1.2400    0.0000 H   0  0  0

+    1.4161   -1.1532    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  2  3  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  4  9  1  0

+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+27946-19-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    2.5041    0.2949    0.3484 C   0  0  0

+    1.4214   -0.7155    0.6272 C   0  0  0

+    2.7951    1.2714    1.2822 C   0  0  0

+    3.2102    0.2417   -0.8391 C   0  0  0

+    0.3531   -0.6118   -0.4307 C   0  0  0

+    2.1278   -2.3742    0.6073 Cl  0  0  0

+    3.7884    2.1985    1.0265 C   0  0  0

+    4.2033    1.1684   -1.0947 C   0  0  0

+   -0.9141   -0.3134   -0.0818 N   0  0  0

+    0.6336   -0.7969   -1.5960 O   0  0  0

+    4.4904    2.1487   -0.1631 C   0  0  0

+   -1.9526   -0.2125   -1.1102 C   0  0  0

+   -3.2696    0.1289   -0.4622 C   0  0  0

+   -3.6341    1.4512   -0.2927 C   0  0  0

+   -4.1159   -0.8807   -0.0426 C   0  0  0

+   -4.8424    1.7645    0.3018 C   0  0  0

+   -5.3238   -0.5676    0.5517 C   0  0  0

+   -5.6858    0.7552    0.7265 C   0  0  0

+    1.1077    0.2091    0.0000 H   0  0  0

+    1.9651    1.7857    0.0000 H   0  0  0

+    3.5338   -0.6795    0.0000 H   0  0  0

+    3.4627    3.1190    0.0000 H   0  0  0

+    5.0345    0.6560    0.0000 H   0  0  0

+   -0.7546    0.6499    0.0000 H   0  0  0

+    5.2921    2.7061    0.0000 H   0  0  0

+   -2.6001   -0.9433    0.0000 H   0  0  0

+   -1.5954   -1.1212    0.0000 H   0  0  0

+   -2.9490    2.1469    0.0000 H   0  0  0

+   -3.8183   -1.8106    0.0000 H   0  0  0

+   -5.1407    2.6942    0.0000 H   0  0  0

+   -6.0095   -1.2627    0.0000 H   0  0  0

+   -6.6398    0.9630    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+ 12 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2226-96-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+   -0.3538    1.2386   -0.0794 C   0  0  0

+   -1.0216    0.0119   -0.4536 N   0  0  0

+    1.1425    1.2157   -0.4013 C   0  0  0

+   -0.9780    2.3909   -0.8999 C   0  0  0

+   -0.5516    1.5797    1.3995 C   0  0  0

+   -0.3849   -1.2309   -0.0794 C   0  0  0

+   -2.3567    0.0288    0.1443 O   0  0  0

+    1.7705   -0.0087    0.2745 C   0  0  0

+    1.1198   -1.2514   -0.3375 C   0  0  0

+   -0.6558   -1.5946    1.3845 C   0  0  0

+   -1.0075   -2.3559   -0.9417 C   0  0  0

+    3.1753   -0.0268    0.0132 O   0  0  0

+    2.1323    1.5337    0.0000 H   0  0  0

+    0.9894    2.2440    0.0000 H   0  0  0

+   -0.0638    2.8861    0.0000 H   0  0  0

+   -1.4732    3.3051    0.0000 H   0  0  0

+   -1.8922    1.8957    0.0000 H   0  0  0

+    0.3478    2.1012    0.0000 H   0  0  0

+   -1.0731    2.4791    0.0000 H   0  0  0

+   -1.4510    1.0582    0.0000 H   0  0  0

+   -3.3963    0.0420    0.0000 H   0  0  0

+    0.7308   -0.0043    0.0000 H   0  0  0

+    0.9440   -2.2761    0.0000 H   0  0  0

+    2.1047   -1.5845    0.0000 H   0  0  0

+   -1.4896   -0.9736    0.0000 H   0  0  0

+   -1.2768   -2.4284    0.0000 H   0  0  0

+    0.1780   -2.2156    0.0000 H   0  0  0

+   -1.9172   -1.8525    0.0000 H   0  0  0

+   -1.5109   -3.2656    0.0000 H   0  0  0

+   -0.0978   -2.8593    0.0000 H   0  0  0

+    4.2149   -0.0402    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  6  9  1  0

+  6 10  1  0

+  6 11  1  0

+  8 12  1  0

+  8  9  1  0

+  3 13  1  0

+  3 14  1  0

+  4 15  1  0

+  4 16  1  0

+  4 17  1  0

+  5 18  1  0

+  5 19  1  0

+  5 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 11 30  1  0

+ 12 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+54818-87-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+   -0.2058   -0.9282    0.1213 C   0  0  0

+   -1.7686   -1.7329    0.0007 S   0  0  0

+    0.2913   -0.5581    1.3652 C   0  0  0

+    0.5325   -0.6687   -1.0266 C   0  0  0

+   -2.8314   -0.3290   -0.0647 C   0  0  0

+    1.5155    0.0722    1.4592 C   0  0  0

+    1.7570   -0.0381   -0.9317 C   0  0  0

+   -4.2107   -0.4970   -0.0271 C   0  0  0

+   -2.2926    0.9491   -0.1481 C   0  0  0

+    2.2506    0.3367    0.3108 C   0  0  0

+   -5.0403    0.6053   -0.0781 C   0  0  0

+   -3.1286    2.0472   -0.1986 C   0  0  0

+    3.4933    0.9771    0.4067 N   0  0  0

+   -4.5004    1.8759   -0.1664 C   0  0  0

+    4.5886    0.4071   -0.1336 C   0  0  0

+    5.8960    1.1563   -0.1531 C   0  0  0

+    4.5220   -0.7089   -0.6041 O   0  0  0

+   -0.2564    0.3200    0.0000 H   0  0  0

+    0.9420   -1.6191    0.0000 H   0  0  0

+    1.1026    1.0211    0.0000 H   0  0  0

+    2.3089   -0.9135    0.0000 H   0  0  0

+   -4.6158   -1.4493    0.0000 H   0  0  0

+   -1.2659    1.0790    0.0000 H   0  0  0

+   -6.0675    0.4797    0.0000 H   0  0  0

+   -2.7276    3.0012    0.0000 H   0  0  0

+    3.4954    2.0120    0.0000 H   0  0  0

+   -5.1239    2.7019    0.0000 H   0  0  0

+    6.4105    0.2584    0.0000 H   0  0  0

+    6.7939    1.6708    0.0000 H   0  0  0

+    5.3815    2.0542    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  5  9  2  0

+  6 10  1  0

+  8 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 11 14  1  0

+ 13 15  1  0

+ 15 16  1  0

+ 15 17  2  0

+  7 10  2  0

+ 12 14  2  0

+  3 18  1  0

+  4 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6358-23-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+   -0.1493    0.4592    0.7810 C   0  0  0

+   -0.7174   -0.7099    0.2910 C   0  0  0

+    1.2032    0.4880    1.1290 N   0  0  0

+   -0.9283    1.6017    0.9189 C   0  0  0

+   -2.0549   -0.7346   -0.0526 C   0  0  0

+    0.1097   -1.9279    0.1376 N   0  3  0

+    2.1814    0.5585    0.1304 C   0  0  0

+   -2.2635    1.5713    0.5686 C   0  0  0

+   -2.8283    0.4026    0.0908 C   0  0  0

+   -0.0081   -2.6229   -0.8558 O   0  0  0

+    0.9079   -2.2352    1.0047 O   0  5  0

+    3.5309    0.4660    0.4663 C   0  0  0

+    1.8102    0.7150   -1.1970 C   0  0  0

+   -4.2615    0.3723   -0.2784 N   0  3  0

+    4.4942    0.5365   -0.5259 C   0  0  0

+    3.9007    0.3074    1.7654 O   0  0  0

+    2.7783    0.7845   -2.1815 C   0  0  0

+   -4.9441    1.3732   -0.1526 O   0  0  0

+   -4.7582   -0.6536   -0.7079 O   0  5  0

+    4.1167    0.6984   -1.8467 C   0  0  0

+    1.2486   -0.4845    0.0000 H   0  0  0

+   -0.4832    2.4675    0.0000 H   0  0  0

+   -2.5023   -1.5992    0.0000 H   0  0  0

+   -2.7902    2.3900    0.0000 H   0  0  0

+    0.8497    0.8736    0.0000 H   0  0  0

+    5.4543    0.3756    0.0000 H   0  0  0

+    4.7954   -0.0763    0.0000 H   0  0  0

+    2.7747    1.7580    0.0000 H   0  0  0

+    4.3431    1.6452    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  6 11  1  0

+  7 12  1  0

+  7 13  2  0

+  9 14  1  0

+ 12 15  2  0

+ 12 16  1  0

+ 13 17  1  0

+ 14 18  2  0

+ 14 19  1  0

+ 15 20  1  0

+  8  9  1  0

+ 17 20  2  0

+  3 21  1  0

+  4 22  1  0

+  5 23  1  0

+  8 24  1  0

+ 13 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 20 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+80115-73-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+   -1.4197    0.1407    0.0612 C   0  0  0

+   -2.8908   -0.0348   -0.0140 C   0  0  0

+   -0.7066   -0.3942    1.1332 C   0  0  0

+   -0.7475    0.8356   -0.9428 C   0  0  0

+   -3.6984    1.0122   -0.4533 C   0  0  0

+   -3.4698   -1.2496    0.3491 C   0  0  0

+    0.6604   -0.2303    1.2007 C   0  0  0

+    0.6200    0.9970   -0.8711 C   0  0  0

+   -5.0667    0.8432   -0.5217 C   0  0  0

+   -4.8387   -1.4074    0.2768 C   0  0  0

+    1.3279    0.4676    0.2010 C   0  0  0

+   -5.6362   -0.3627   -0.1552 C   0  0  0

+    2.7146    0.6326    0.2716 N   0  0  0

+    3.5327   -0.3601   -0.1305 C   0  0  0

+    3.2594    1.8426    0.7657 O   0  0  0

+    5.0193   -0.1260   -0.2094 C   0  0  0

+    3.0725   -1.4419   -0.4289 O   0  0  0

+    5.7119   -1.4030   -0.6895 C   0  0  0

+   -0.9658   -1.3602    0.0000 H   0  0  0

+   -1.1913    1.7320    0.0000 H   0  0  0

+   -3.3131    1.9352    0.0000 H   0  0  0

+   -2.8883   -2.0634    0.0000 H   0  0  0

+    1.1076   -1.1250    0.0000 H   0  0  0

+    0.8794    1.9630    0.0000 H   0  0  0

+   -5.6529    1.6536    0.0000 H   0  0  0

+   -5.2301   -2.3279    0.0000 H   0  0  0

+   -6.6309   -0.4679    0.0000 H   0  0  0

+    3.6700    2.7546    0.0000 H   0  0  0

+    5.9469    0.2481    0.0000 H   0  0  0

+    4.7527    0.8380    0.0000 H   0  0  0

+    4.8327   -1.8799    0.0000 H   0  0  0

+    6.1888   -2.2822    0.0000 H   0  0  0

+    6.5911   -0.9261    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  9 12  2  0

+ 11 13  1  0

+ 13 14  1  0

+ 13 15  1  0

+ 14 16  1  0

+ 14 17  2  0

+ 16 18  1  0

+  8 11  2  0

+ 10 12  1  0

+  3 19  1  0

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+ 10 26  1  0

+ 12 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+501-30-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -1.1499    0.4218    0.0035 C   0  0  0

+   -0.5591   -0.7903    0.0033 C   0  0  0

+   -0.4217    1.5440    0.0017 O   0  0  0

+   -2.6541    0.5137   -0.0005 C   0  0  0

+    0.8562   -0.8652    0.0011 C   0  0  0

+    0.9183    1.5224   -0.0004 C   0  0  0

+   -3.2117   -0.8021   -0.0041 O   0  0  0

+    1.5926    0.3516   -0.0008 C   0  0  0

+    1.4278   -1.9450    0.0012 O   0  0  0

+    2.9534    0.3369   -0.0034 O   0  0  0

+   -1.1207   -1.6381    0.0000 H   0  0  0

+   -2.4777    1.5153    0.0000 H   0  0  0

+   -3.6293    0.8021    0.0000 H   0  0  0

+    1.4343    2.3987    0.0000 H   0  0  0

+   -3.6085   -1.7385    0.0000 H   0  0  0

+    3.9703    0.3259    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  2  0

+  8 10  1  0

+  6  8  2  0

+  2 11  1  0

+  4 12  1  0

+  4 13  1  0

+  6 14  1  0

+  7 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2224-15-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+   -3.4742    0.6251   -0.5313 C   0  0  0

+   -4.9494    0.5633   -0.1302 C   0  0  0

+   -4.0046    1.3892    0.5534 O   0  0  0

+   -2.7444   -0.6023    0.0183 C   0  0  0

+   -1.3666   -0.5446   -0.3563 O   0  0  0

+   -0.7427   -1.7114    0.1835 C   0  0  0

+    0.7427   -1.7114   -0.1835 C   0  0  0

+    1.3666   -0.5446    0.3563 O   0  0  0

+    2.7444   -0.6022   -0.0183 C   0  0  0

+    3.4742    0.6251    0.5313 C   0  0  0

+    4.9494    0.5634    0.1302 C   0  0  0

+    4.0046    1.3893   -0.5534 O   0  0  0

+   -2.6044    1.1846    0.0000 H   0  0  0

+   -5.8288    1.1077    0.0000 H   0  0  0

+   -5.2115   -0.4372    0.0000 H   0  0  0

+   -3.7081   -0.9778    0.0000 H   0  0  0

+   -2.5321   -1.6145    0.0000 H   0  0  0

+   -1.7220   -2.0440    0.0000 H   0  0  0

+   -0.5742   -2.7318    0.0000 H   0  0  0

+    0.5742   -2.7318    0.0000 H   0  0  0

+    1.7220   -2.0440    0.0000 H   0  0  0

+    2.5322   -1.6144    0.0000 H   0  0  0

+    3.7081   -0.9777    0.0000 H   0  0  0

+    2.6044    1.1846    0.0000 H   0  0  0

+    5.2116   -0.4371    0.0000 H   0  0  0

+    5.8288    1.1078    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  6  7  1  0

+  7  8  1  0

+  8  9  1  0

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+ 10 11  1  0

+ 10 12  1  0

+  2  3  1  0

+ 11 12  1  0

+  1 13  1  0

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+  4 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91-84-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 45                          1 V2000

+    1.0015    0.1317   -0.4133 N   0  0  0

+    1.1461   -1.2205   -0.1256 C   0  0  0

+    0.0678    0.5629   -1.4566 C   0  0  0

+    1.7784    1.1261    0.3309 C   0  0  0

+    0.4225   -1.7840    0.9208 C   0  0  0

+    1.9669   -1.9620   -0.8531 N   0  0  0

+   -1.3208    0.6598   -0.8791 C   0  0  0

+    3.2617    0.9760   -0.0132 C   0  0  0

+    0.5756   -3.1307    1.1957 C   0  0  0

+    2.1327   -3.2492   -0.6135 C   0  0  0

+   -1.7721    1.8612   -0.3652 C   0  0  0

+   -2.1435   -0.4517   -0.8693 C   0  0  0

+    4.0407    1.9731    0.7330 N   0  0  0

+    1.4506   -3.8719    0.4122 C   0  0  0

+   -3.0449    1.9528    0.1644 C   0  0  0

+   -3.4168   -0.3653   -0.3410 C   0  0  0

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+   -5.1224    0.9255    0.7010 O   0  0  0

+   -5.7139   -0.3691    0.5739 C   0  0  0

+    0.7822    1.2094    0.0000 H   0  0  0

+   -0.2471    1.4735    0.0000 H   0  0  0

+    2.0523    2.0498    0.0000 H   0  0  0

+    0.9219    1.5674    0.0000 H   0  0  0

+   -0.4657   -1.4106    0.0000 H   0  0  0

+    2.9878    0.0523    0.0000 H   0  0  0

+    4.1182    0.5347    0.0000 H   0  0  0

+   -0.2742   -3.5846    0.0000 H   0  0  0

+    3.0373   -3.5808    0.0000 H   0  0  0

+   -1.1954    2.6330    0.0000 H   0  0  0

+   -1.7393   -1.3263    0.0000 H   0  0  0

+    1.4685   -4.8352    0.0000 H   0  0  0

+   -3.4473    2.8282    0.0000 H   0  0  0

+   -3.9915   -1.1386    0.0000 H   0  0  0

+    5.3136    0.8216    0.0000 H   0  0  0

+    6.4016    1.6418    0.0000 H   0  0  0

+    5.5814    2.7298    0.0000 H   0  0  0

+    4.5702    3.5661    0.0000 H   0  0  0

+    3.3712    4.2133    0.0000 H   0  0  0

+    2.7240    3.0143    0.0000 H   0  0  0

+   -6.5902    0.0313    0.0000 H   0  0  0

+   -6.1143   -1.2454    0.0000 H   0  0  0

+   -4.8376   -0.7695    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  2  0

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+  7 12  1  0

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+  9 14  1  0

+ 11 15  1  0

+ 12 16  2  0

+ 13 17  1  0

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+ 15 19  2  0

+ 19 20  1  0

+ 20 21  1  0

+ 10 14  2  0

+ 16 19  1  0

+  3 22  1  0

+  3 23  1  0

+  4 24  1  0

+  4 25  1  0

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+ 18 39  1  0

+ 18 40  1  0

+ 18 41  1  0

+ 21 42  1  0

+ 21 43  1  0

+ 21 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+126-27-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 75 76                          1 V2000

+    3.6428   -1.3007    1.2253 C   0  0  0

+    3.0404   -0.0606    1.7210 N   0  0  0

+    2.8505   -1.8053    0.0176 C   0  0  0

+    5.0908   -1.0336    0.8098 C   0  0  0

+    3.6161   -2.3580    2.3308 C   0  0  0

+    1.8479    0.3472    1.2433 C   0  0  0

+    3.7342    0.7361    2.7359 C   0  0  0

+    2.9682   -0.8132   -1.1106 C   0  0  0

+    1.3165    1.7097    1.6070 C   0  0  0

+    1.2024   -0.3824    0.5208 O   0  0  0

+    3.1303   -1.2591   -2.4092 C   0  0  0

+    2.9084    0.5424   -0.8478 C   0  0  0

+    0.1543    2.0228    0.7648 N   0  0  0

+    3.2384   -0.3492   -3.4439 C   0  0  0

+    3.0164    1.4526   -1.8829 C   0  0  0

+   -1.0132    1.4091    1.4116 C   0  0  0

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+    0.0628    4.0750   -0.5682 C   0  0  0

+   -3.3407    0.8709    0.7698 N   0  0  0

+   -1.8080    1.1982   -0.8005 O   0  0  0

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+   -4.2467    0.1613   -0.1367 C   0  0  0

+   -3.8033    1.2749    2.0998 C   0  0  0

+   -3.4357   -0.5055   -1.2496 C   0  0  0

+   -5.0159   -0.9064    0.6437 C   0  0  0

+   -5.2348    1.1549   -0.7511 C   0  0  0

+   -2.8000   -1.7658   -0.7217 C   0  0  0

+   -2.8371   -2.9255   -1.4727 C   0  0  0

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+   -2.2539   -4.0817   -0.9883 C   0  0  0

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+ 33 74  1  0

+ 34 75  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+151-56-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  8                          1 V2000

+    0.7650   -0.4620    0.0000 C   0  0  0

+   -0.7650   -0.4620    0.0000 C   0  0  0

+    0.0000    0.7921    0.0000 N   0  0  0

+    0.9650   -1.5454    0.0000 H   0  0  0

+    1.7941   -0.0686    0.0000 H   0  0  0

+   -1.7941   -0.0686    0.0000 H   0  0  0

+   -0.9650   -1.5454    0.0000 H   0  0  0

+    0.0000    1.8939    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1522-92-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.0000    0.5883    0.1351 C   0  0  0

+   -1.2492    0.4868    1.0126 C   0  0  0

+    1.2492    0.4868    1.0126 C   0  0  0

+    0.0000   -0.5513   -0.8859 C   0  0  0

+    0.0000    1.9307   -0.5989 C   0  0  0

+   -2.8544    0.6172   -0.1150 Br  0  0  0

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+    0.0000   -2.2762    0.0574 Br  0  0  0

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+   -0.8430   -0.0646    0.0000 H   0  0  0

+   -0.8430   -1.0380    0.0000 H   0  0  0

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+   -0.8430    1.4440    0.0000 H   0  0  0

+    0.0000    3.9684    0.0000 H   0  0  0

+  2  1  1  0

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+  5 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2921-88-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+   -1.9682    0.0100    0.1799 P   0  0  0

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+   -1.5637    1.0150    1.6962 S   0  0  0

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+   -1.8589    0.0227   -2.2598 C   0  0  0

+   -4.2755    0.7724    0.4233 C   0  0  0

+    1.2755   -1.8140    0.0801 C   0  0  0

+    0.5060    0.4134    0.1079 N   0  0  0

+   -1.6087    0.8031   -3.5518 C   0  0  0

+   -5.7659    0.4298    0.4720 C   0  0  0

+    2.5863   -1.3678    0.0461 C   0  0  0

+    0.9252   -3.5143    0.0814 Cl  0  0  0

+    1.7447    0.8704    0.0757 C   0  0  0

+    2.8200    0.0009    0.0469 C   0  0  0

+    2.0268    2.5833    0.0697 Cl  0  0  0

+    4.4436    0.6141    0.0056 Cl  0  0  0

+   -2.8544   -0.2782    0.0000 H   0  0  0

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+ 12 28  1  0

+ 13 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108-10-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    1.2476   -0.0617    0.2070 C   0  0  0

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+  6 17  1  0

+  6 18  1  0

+  6 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+52898-98-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 87 88                          1 V2000

+   -7.8261   -0.3007   -0.1419 C   0  0  0

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+ 35 86  1  0

+ 35 87  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+139953-77-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+   -3.3565   -0.5762   -0.0012 C   0  0  0

+   -4.8265   -0.5536   -0.0008 C   0  0  0

+   -2.9429    0.7548    0.0000 C   0  0  0

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+   -5.8044   -1.5488   -0.0011 C   0  0  0

+   -4.0571    1.5662    0.0009 N   0  0  0

+   -1.5544    1.0314    0.0003 C   0  0  0

+   -1.1860   -1.3205    0.0022 N   0  0  0

+   -6.5567    1.1298    0.0006 C   0  0  0

+   -7.1267   -1.2037   -0.0002 C   0  0  0

+   -0.6938   -0.0106   -0.0004 N   0  0  0

+   -1.1454    2.1805    0.0009 O   0  0  0

+   -7.5054    0.1316   -0.0005 C   0  0  0

+    0.6880    0.2202    0.0000 N   0  0  0

+    1.5143   -0.7829   -0.0007 C   0  0  0

+    2.9674   -0.5402   -0.0003 C   0  0  0

+    3.8569   -1.6196   -0.0011 C   0  0  0

+    3.4579    0.7696   -0.0050 C   0  0  0

+    5.2140   -1.3895   -0.0007 C   0  0  0

+    4.8046    0.9971   -0.0045 C   0  0  0

+    5.6980   -0.0781    0.0005 C   0  0  0

+    7.1530    0.1715    0.0015 C   0  0  0

+    7.6197    1.4354    0.0026 O   0  0  0

+    7.9296   -0.7628    0.0012 O   0  0  0

+   -5.5268   -2.5541    0.0000 H   0  0  0

+   -4.0361    2.6089    0.0000 H   0  0  0

+   -6.8510    2.1303    0.0000 H   0  0  0

+   -7.8563   -1.9489    0.0000 H   0  0  0

+   -8.5180    0.3813    0.0000 H   0  0  0

+    1.1487   -1.7596    0.0000 H   0  0  0

+    3.4926   -2.5968    0.0000 H   0  0  0

+    2.7941    1.5740    0.0000 H   0  0  0

+    5.8799   -2.1921    0.0000 H   0  0  0

+    5.1672    1.9749    0.0000 H   0  0  0

+    7.9810    2.4137    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  1  0

+  8 13  2  0

+ 10 14  2  0

+ 12 15  1  0

+ 15 16  2  0

+ 16 17  1  0

+ 17 18  2  0

+ 17 19  1  0

+ 18 20  1  0

+ 19 21  2  0

+ 20 22  2  0

+ 22 23  1  0

+ 23 24  1  0

+ 23 25  2  0

+  5  7  1  0

+  9 12  1  0

+ 11 14  1  0

+ 21 22  1  0

+  6 26  1  0

+  7 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 14 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 24 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+21229-99-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.3992   -1.0069   -0.0022 C   0  0  0

+   -1.1863   -1.7489   -0.2028 S   0  0  0

+    0.9116   -0.7967    1.2716 C   0  0  0

+    1.1395   -0.6372   -1.1183 C   0  0  0

+   -2.2094   -0.3184   -0.0957 C   0  0  0

+    2.1541   -0.2151    1.4286 C   0  0  0

+    2.3816   -0.0558   -0.9610 C   0  0  0

+   -3.5906   -0.4539   -0.0177 C   0  0  0

+   -1.6371    0.9478   -0.0833 C   0  0  0

+    2.8913    0.1596    0.3131 C   0  0  0

+   -4.3890    0.6691    0.0666 C   0  0  0

+   -2.4421    2.0667    0.0012 C   0  0  0

+    4.1508    0.7491    0.4724 N   0  0  0

+   -3.8161    1.9282    0.0734 C   0  0  0

+    4.9027    1.1313   -0.6650 O   0  0  0

+    1.3270   -1.7432    0.0000 H   0  0  0

+    0.6895    0.2933    0.0000 H   0  0  0

+    2.6074   -1.1440    0.0000 H   0  0  0

+    1.9613    0.8885    0.0000 H   0  0  0

+   -4.0191   -1.3945    0.0000 H   0  0  0

+   -0.6086    1.0506    0.0000 H   0  0  0

+   -5.4179    0.5705    0.0000 H   0  0  0

+   -2.0175    3.0091    0.0000 H   0  0  0

+    4.6041   -0.1798    0.0000 H   0  0  0

+   -4.4184    2.7682    0.0000 H   0  0  0

+    5.8241    1.5997    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  2  0

+  8 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 11 14  1  0

+ 13 15  1  0

+  7 10  1  0

+ 12 14  2  0

+  3 16  1  0

+  4 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104-54-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    0.4451   -0.1562    0.0037 C   0  0  0

+    1.2540   -1.2929    0.0029 C   0  0  0

+    1.0315    1.1102    0.0010 C   0  0  0

+   -1.0267   -0.2926    0.0013 C   0  0  0

+    2.6274   -1.1588   -0.0006 C   0  0  0

+    2.4057    1.2306   -0.0025 C   0  0  0

+   -1.7927    0.7894    0.0021 C   0  0  0

+    3.2024    0.0993   -0.0033 C   0  0  0

+   -3.2932    0.6503   -0.0003 C   0  0  0

+   -3.6432   -0.7351   -0.0033 O   0  0  0

+    0.8220   -2.2412    0.0000 H   0  0  0

+    0.4326    1.9630    0.0000 H   0  0  0

+   -1.4622   -1.2393    0.0000 H   0  0  0

+    3.2326   -2.0071    0.0000 H   0  0  0

+    2.8448    2.1756    0.0000 H   0  0  0

+   -1.3572    1.7361    0.0000 H   0  0  0

+    4.2400    0.1955    0.0000 H   0  0  0

+   -3.2715    1.6921    0.0000 H   0  0  0

+   -4.3259    0.7897    0.0000 H   0  0  0

+   -3.8984   -1.7454    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  5  8  2  0

+  7  9  1  0

+  9 10  1  0

+  6  8  1  0

+  2 11  1  0

+  3 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+626-43-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -2.7012    1.1051    0.0002 Cl  0  0  0

+   -1.1992    0.2347   -0.0015 C   0  0  0

+   -0.0002    0.9253    0.0002 C   0  0  0

+   -1.2021   -1.1478    0.0011 C   0  0  0

+    1.1992    0.2346   -0.0012 C   0  0  0

+   -0.0001   -1.8434   -0.0003 C   0  0  0

+    2.7012    1.1051    0.0010 Cl  0  0  0

+    1.2022   -1.1475   -0.0047 C   0  0  0

+    0.0000   -3.2401    0.0023 N   0  0  0

+   -0.0002    1.9669    0.0000 H   0  0  0

+   -2.1049   -1.6672    0.0000 H   0  0  0

+    2.1051   -1.6668    0.0000 H   0  0  0

+   -0.9020   -3.7610    0.0000 H   0  0  0

+    0.9021   -3.7608    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  4  2  0

+  7  5  1  0

+  8  5  2  0

+  9  6  1  0

+  6  8  1  0

+  3 10  1  0

+  4 11  1  0

+  8 12  1  0

+  9 13  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+73341-53-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.2736   -0.2321   -0.0024 C   0  0  0

+   -1.0455   -0.6345   -0.0015 N   0  0  0

+    0.2556    1.1740   -0.0014 C   0  0  0

+    1.4271   -0.8864    0.0008 N   0  0  0

+   -1.8200    0.5004    0.0001 C   0  0  0

+   -1.6291   -1.8701   -0.0019 C   0  0  0

+   -1.0334    1.5653    0.0002 N   0  0  0

+    1.4739    1.8708   -0.0016 C   0  0  0

+    2.5825   -0.2453   -0.0007 C   0  0  0

+   -3.2275    0.3800    0.0013 C   0  0  0

+   -2.9718   -1.9974   -0.0007 C   0  0  0

+    2.6359    1.1490   -0.0028 C   0  0  0

+    3.7681   -0.9743    0.0033 N   0  0  0

+   -3.7920   -0.8561    0.0009 C   0  0  0

+   -4.0955    1.6119    0.0036 C   0  0  0

+    5.0135   -0.3005    0.0018 O   0  0  0

+   -1.0359   -2.7151    0.0000 H   0  0  0

+    1.4926    2.9030    0.0000 H   0  0  0

+   -3.3990   -2.9373    0.0000 H   0  0  0

+    3.5476    1.6334    0.0000 H   0  0  0

+    3.7395   -2.0063    0.0000 H   0  0  0

+   -4.8195   -0.9565    0.0000 H   0  0  0

+   -3.2515    2.2066    0.0000 H   0  0  0

+   -4.6902    2.4559    0.0000 H   0  0  0

+   -4.9395    1.0172    0.0000 H   0  0  0

+    5.9215    0.1908    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+  9 13  1  0

+ 10 14  2  0

+ 10 15  1  0

+ 13 16  1  0

+  5  7  2  0

+  9 12  1  0

+ 11 14  1  0

+  6 17  1  0

+  8 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+129-03-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 46                          1 V2000

+    0.0561   -0.1545   -0.0264 C   0  0  0

+    1.1753   -1.1161   -0.1570 C   0  0  0

+    0.3301    1.2779   -0.2860 C   0  0  0

+   -1.1736   -0.5705    0.3123 C   0  0  0

+    2.3325   -0.9601    0.6266 C   0  0  0

+    1.0852   -2.1693   -1.0622 C   0  0  0

+    1.3032    1.9566    0.4696 C   0  0  0

+   -0.3692    1.9500   -1.2834 C   0  0  0

+   -1.9723    0.1308    1.3924 C   0  0  0

+   -1.8208   -1.7561   -0.3746 C   0  0  0

+    2.4168    0.0702    1.6575 C   0  0  0

+    3.4082   -1.8359    0.4321 C   0  0  0

+    2.1473   -3.0369   -1.2191 C   0  0  0

+    1.9792    1.3103    1.5907 C   0  0  0

+    1.5993    3.2889    0.1563 C   0  0  0

+   -0.0798    3.2719   -1.5581 C   0  0  0

+   -3.3925    0.3578    0.8622 C   0  0  0

+   -3.2542   -1.3640   -0.7503 C   0  0  0

+    3.3077   -2.8612   -0.4823 C   0  0  0

+    0.9094    3.9325   -0.8479 C   0  0  0

+   -3.9730   -0.9233    0.4461 N   0  0  0

+   -5.3532   -0.6451    0.0271 C   0  0  0

+    0.1885   -2.5487    0.0000 H   0  0  0

+   -1.3008    1.6671    0.0000 H   0  0  0

+   -1.1245    0.6095    0.0000 H   0  0  0

+   -2.1445    1.0891    0.0000 H   0  0  0

+   -2.1497   -2.6725    0.0000 H   0  0  0

+   -0.9326   -2.1550    0.0000 H   0  0  0

+    3.3824    0.1953    0.0000 H   0  0  0

+    4.3069   -1.4613    0.0000 H   0  0  0

+    1.8901   -3.9759    0.0000 H   0  0  0

+    2.7970    1.8386    0.0000 H   0  0  0

+    2.5292    3.5773    0.0000 H   0  0  0

+   -0.8840    3.8207    0.0000 H   0  0  0

+   -3.1540    1.3018    0.0000 H   0  0  0

+   -4.3115    0.6792    0.0000 H   0  0  0

+   -4.0624   -1.9069    0.0000 H   0  0  0

+   -3.0969   -2.3248    0.0000 H   0  0  0

+    4.0140   -3.5313    0.0000 H   0  0  0

+    0.9881    4.9029    0.0000 H   0  0  0

+   -5.1608    0.3093    0.0000 H   0  0  0

+   -6.3076   -0.4527    0.0000 H   0  0  0

+   -5.5456   -1.5995    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+  7 14  1  0

+  7 15  2  0

+  8 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 12 19  2  0

+ 15 20  1  0

+ 17 21  1  0

+ 21 22  1  0

+ 11 14  2  0

+ 13 19  1  0

+ 16 20  2  0

+ 18 21  1  0

+  6 23  1  0

+  8 24  1  0

+  9 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 14 32  1  0

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+ 17 35  1  0

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+ 18 38  1  0

+ 19 39  1  0

+ 20 40  1  0

+ 22 41  1  0

+ 22 42  1  0

+ 22 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+119-06-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 96 96                          1 V2000

+    0.7183    4.4409   -0.0716 C   0  0  0

+   -0.6293    4.2126    0.2654 C   0  0  0

+    1.3013    5.6713    0.2202 C   0  0  0

+    1.5116    3.3785   -0.7258 C   0  0  0

+   -1.3629    5.2200    0.8864 C   0  0  0

+   -1.2618    2.9113   -0.0387 C   0  0  0

+    0.5572    6.6594    0.8371 C   0  0  0

+    2.6665    2.9621   -0.1713 O   0  0  0

+    1.1221    2.8813   -1.7632 O   0  0  0

+   -0.7673    6.4351    1.1683 C   0  0  0

+   -2.5814    2.7389    0.1696 O   0  0  0

+   -0.5916    1.9979   -0.4763 O   0  0  0

+    3.4455    1.9187   -0.8139 C   0  0  0

+   -3.2027    1.4609   -0.1290 C   0  0  0

+    4.7003    1.6358    0.0146 C   0  0  0

+   -4.6963    1.5319    0.1949 C   0  0  0

+    5.5212    0.5364   -0.6624 C   0  0  0

+   -5.3509    0.1853   -0.1198 C   0  0  0

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+  -11.1410   -2.2951    0.2228 C   0  0  0

+   11.7483   -3.6106   -0.2080 C   0  0  0

+  -11.7956   -3.6417   -0.0919 C   0  0  0

+   13.0031   -3.8935    0.6205 C   0  0  0

+  -13.2892   -3.5708    0.2321 C   0  0  0

+   13.8240   -4.9929   -0.0565 C   0  0  0

+  -13.9438   -4.9174   -0.0826 C   0  0  0

+   15.0788   -5.2759    0.7720 C   0  0  0

+  -15.4374   -4.8465    0.2414 C   0  0  0

+   15.8997   -6.3753    0.0950 C   0  0  0

+  -16.0920   -6.1931   -0.0733 C   0  0  0

+    2.3251    5.7756    0.0000 H   0  0  0

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+   -3.3895    0.4489    0.0000 H   0  0  0

+   -2.2251    1.1396    0.0000 H   0  0  0

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+    4.6325    2.6626    0.0000 H   0  0  0

+   -4.5095    2.5439    0.0000 H   0  0  0

+   -5.6739    1.8531    0.0000 H   0  0  0

+    4.5558    0.1800    0.0000 H   0  0  0

+    5.5890   -0.4904    0.0000 H   0  0  0

+   -5.5376   -0.8267    0.0000 H   0  0  0

+   -4.3733   -0.1359    0.0000 H   0  0  0

+    7.7414    0.6099    0.0000 H   0  0  0

+    6.7082    1.2803    0.0000 H   0  0  0

+   -6.6578    1.2682    0.0000 H   0  0  0

+   -7.8221    0.5774    0.0000 H   0  0  0

+    6.6315   -1.2023    0.0000 H   0  0  0

+    7.6647   -1.8727    0.0000 H   0  0  0

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+   -9.8342   -3.3781    0.0000 H   0  0  0

+   -8.6698   -2.6874    0.0000 H   0  0  0

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+  -12.1186   -1.9739    0.0000 H   0  0  0

+   10.7829   -3.9670    0.0000 H   0  0  0

+   11.8161   -4.6374    0.0000 H   0  0  0

+  -11.9823   -4.6537    0.0000 H   0  0  0

+  -10.8180   -3.9629    0.0000 H   0  0  0

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+  -17.0175   -5.7432    0.0000 H   0  0  0

+  -16.5419   -7.1186    0.0000 H   0  0  0

+  -15.1665   -6.6430    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

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+ 38 94  1  0

+ 38 95  1  0

+ 38 96  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109-09-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+   -0.3380   -0.0194    0.0030 C   0  0  0

+    0.3481   -1.2213    0.0016 C   0  0  0

+    0.3128    1.1284    0.0019 N   0  0  0

+   -2.0740   -0.0220   -0.0012 Cl  0  0  0

+    1.7337   -1.2076   -0.0009 C   0  0  0

+    1.6309    1.1781   -0.0005 C   0  0  0

+    2.3821    0.0187   -0.0020 C   0  0  0

+   -0.1686   -2.1215    0.0000 H   0  0  0

+    2.2737   -2.0940    0.0000 H   0  0  0

+    2.1094    2.0992    0.0000 H   0  0  0

+    3.4190    0.0646    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  6  7  2  0

+  2  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+396-32-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.3804    0.5812   -0.0027 C   0  0  0

+   -0.6330   -0.8136   -0.0009 C   0  0  0

+    0.9496    1.0350   -0.0023 C   0  0  0

+   -1.4029    1.4421    0.0007 N   0  0  0

+    0.4444   -1.7150    0.0018 C   0  0  0

+   -1.9654   -1.2654   -0.0013 C   0  0  0

+    1.9717    0.1332   -0.0001 C   0  0  0

+   -2.6458    1.0242    0.0057 C   0  0  0

+    1.7195   -1.2398    0.0026 C   0  0  0

+   -2.9630   -0.3317   -0.0035 C   0  0  0

+    3.2484    0.5750   -0.0001 F   0  0  0

+    1.1522    2.0496    0.0000 H   0  0  0

+    0.2694   -2.7347    0.0000 H   0  0  0

+   -2.1838   -2.2767    0.0000 H   0  0  0

+   -3.4111    1.7204    0.0000 H   0  0  0

+    2.5122   -1.9046    0.0000 H   0  0  0

+   -3.9531   -0.6318    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

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+  6 10  1  0

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+  7  9  1  0

+  8 10  2  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+150-76-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.0279   -0.2859    0.0021 C   0  0  0

+   -0.1753   -1.3802    0.0014 C   0  0  0

+   -0.5067    0.9992    0.0016 C   0  0  0

+   -2.3747   -0.4733   -0.0024 O   0  0  0

+    1.1926   -1.1898    0.0002 C   0  0  0

+    0.8617    1.1896    0.0004 C   0  0  0

+   -2.9724    0.8247   -0.0004 C   0  0  0

+    1.7140    0.0957   -0.0002 C   0  0  0

+    3.0608    0.2831   -0.0014 O   0  0  0

+   -0.5662   -2.3440    0.0000 H   0  0  0

+   -1.1459    1.8196    0.0000 H   0  0  0

+    1.8318   -2.0102    0.0000 H   0  0  0

+    1.2526    2.1534    0.0000 H   0  0  0

+   -2.0277    1.2597    0.0000 H   0  0  0

+   -3.4074    1.7694    0.0000 H   0  0  0

+   -3.9171    0.3897    0.0000 H   0  0  0

+    4.0909    0.4264    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

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+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+58-54-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+    1.4332    0.3004    0.2293 C   0  0  0

+    0.8420   -0.9606    0.0925 C   0  0  0

+    2.9001    0.4233    0.3243 C   0  0  0

+    0.6293    1.4441    0.2698 C   0  0  0

+   -0.5303   -1.0698    0.0036 C   0  0  0

+    1.8334   -2.3845    0.0343 Cl  0  0  0

+    3.5285    1.7526    0.3157 C   0  0  0

+    3.5900   -0.5751    0.4098 O   0  0  0

+   -0.7386    1.3260    0.1751 C   0  0  0

+   -1.3241    0.0708    0.0494 C   0  0  0

+   -1.2668   -2.6326   -0.1661 Cl  0  0  0

+    3.8043    2.4472   -0.9929 C   0  0  0

+    3.8538    2.3426    1.4641 C   0  0  0

+   -2.6738   -0.0403   -0.0392 O   0  0  0

+    4.8589    1.6615   -1.7750 C   0  0  0

+   -3.2032    1.2849    0.0371 C   0  0  0

+   -4.7064    1.2314   -0.0559 C   0  0  0

+   -5.4227    2.3655   -0.0062 O   0  0  0

+   -5.2668    0.1676   -0.1753 O   0  0  0

+    1.0680    2.3857    0.0000 H   0  0  0

+   -1.3339    2.1773    0.0000 H   0  0  0

+    4.3498    3.3312    0.0000 H   0  0  0

+    2.8760    2.9134    0.0000 H   0  0  0

+    4.8924    2.3631    0.0000 H   0  0  0

+    3.3168    3.2318    0.0000 H   0  0  0

+    4.2383    0.8285    0.0000 H   0  0  0

+    5.6919    1.0409    0.0000 H   0  0  0

+    5.4795    2.4945    0.0000 H   0  0  0

+   -2.2007    1.5572    0.0000 H   0  0  0

+   -3.3588    2.3120    0.0000 H   0  0  0

+   -5.9774    3.2438    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  9 10  1  0

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+ 12 22  1  0

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+ 15 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+112022-06-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 44                          1 V2000

+   -0.8547    0.8412    0.1765 C   0  0  0

+   -1.9887    1.5722   -0.2077 C   0  0  0

+    0.3573    1.5103    0.4047 C   0  0  0

+   -0.9394   -0.6257    0.3457 C   0  0  0

+   -3.2707    0.8763   -0.4501 C   0  0  0

+   -1.9016    2.9554   -0.3593 C   0  0  0

+    0.4213    2.8955    0.2469 C   0  0  0

+    1.5610    0.7514    0.8110 C   0  0  0

+   -2.2216   -1.3213    0.1092 C   0  0  0

+    0.0434   -1.2576    0.6781 O   0  0  0

+   -3.3559   -0.5901   -0.2870 C   0  0  0

+   -4.2530    1.5094   -0.7825 O   0  0  0

+   -0.7017    3.6056   -0.1319 C   0  0  0

+    2.6152    0.6623   -0.0241 N   0  0  0

+    1.5991    0.2085    1.8976 O   0  0  0

+   -2.3112   -2.7015    0.2663 C   0  0  0

+   -4.5586   -1.2531   -0.5130 C   0  0  0

+    3.8068   -0.0890    0.3781 C   0  0  0

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+   -4.6288   -2.6268   -0.3578 C   0  0  0

+    4.8470   -0.0335   -0.7426 C   0  0  0

+    6.0419   -0.7868   -0.3393 N   0  0  0

+    5.6399   -2.1965   -0.2440 C   0  0  0

+    6.9952   -0.6940   -1.4531 C   0  0  0

+   -2.7702    3.5104    0.0000 H   0  0  0

+    1.3354    3.3719    0.0000 H   0  0  0

+   -0.6670    4.6358    0.0000 H   0  0  0

+    2.9428    1.6397    0.0000 H   0  0  0

+   -1.4449   -3.2602    0.0000 H   0  0  0

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+    4.1811   -1.0494    0.0000 H   0  0  0

+   -3.5592   -4.3742    0.0000 H   0  0  0

+   -5.5462   -3.0968    0.0000 H   0  0  0

+    5.6420    0.6226    0.0000 H   0  0  0

+    4.4727    0.9269    0.0000 H   0  0  0

+    4.6486   -1.9138    0.0000 H   0  0  0

+    5.3572   -3.1878    0.0000 H   0  0  0

+    6.6312   -2.4792    0.0000 H   0  0  0

+    7.0951   -1.7200    0.0000 H   0  0  0

+    8.0212   -0.5941    0.0000 H   0  0  0

+    6.8953    0.3320    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  2  0

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+  7 13  1  0

+  9 11  2  0

+ 19 20  1  0

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+ 23 38  1  0

+ 23 39  1  0

+ 24 40  1  0

+ 24 41  1  0

+ 24 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67-71-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+   -0.0602    0.0000    0.0000 S   0  0  0

+    1.1130    0.0000    1.3835 C   0  0  0

+    1.1130    0.0000   -1.3835 C   0  0  0

+   -0.7751   -1.2281    0.0000 O   0  0  0

+   -0.7751    1.2281    0.0000 O   0  0  0

+    1.1130   -0.9728    0.0000 H   0  0  0

+    2.0858    0.0000    0.0000 H   0  0  0

+    1.1130    0.9728    0.0000 H   0  0  0

+    1.1130   -0.9728    0.0000 H   0  0  0

+    2.0858    0.0000    0.0000 H   0  0  0

+    1.1130    0.9728    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78-67-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    1.8413   -0.3848   -0.2200 C   0  0  0

+    0.4993   -0.3848    0.3675 N   0  0  0

+    2.5691    0.8171    0.2188 C   0  0  0

+    2.5978   -1.6340    0.2361 C   0  0  0

+    1.7300   -0.3848   -1.7460 C   0  0  0

+   -0.4993   -0.3848   -0.3675 N   0  0  0

+    3.1308    1.7447    0.5575 N   0  0  0

+   -1.8413   -0.3848    0.2200 C   0  0  0

+   -2.5691    0.8171   -0.2188 C   0  0  0

+   -2.5978   -1.6340   -0.2361 C   0  0  0

+   -1.7300   -0.3848    1.7460 C   0  0  0

+   -3.1308    1.7447   -0.5575 N   0  0  0

+    1.7369   -2.1554    0.0000 H   0  0  0

+    3.1192   -2.4949    0.0000 H   0  0  0

+    3.4587   -1.1126    0.0000 H   0  0  0

+    1.7300    0.6217    0.0000 H   0  0  0

+    0.7235   -0.3848    0.0000 H   0  0  0

+    1.7300   -1.3913    0.0000 H   0  0  0

+   -3.4587   -1.1126    0.0000 H   0  0  0

+   -3.1192   -2.4949    0.0000 H   0  0  0

+   -1.7369   -2.1554    0.0000 H   0  0  0

+   -1.7300   -1.3913    0.0000 H   0  0  0

+   -0.7235   -0.3848    0.0000 H   0  0  0

+   -1.7300    0.6217    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  3  7  3  0

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+  8  9  1  0

+  8 10  1  0

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+  4 13  1  0

+  4 14  1  0

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+  5 16  1  0

+  5 17  1  0

+  5 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2562-38-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.0477   -0.2392   -0.6249 C   0  0  0

+   -1.2477   -0.0061    0.0184 N   0  3  0

+    0.8433    1.0772   -0.6678 C   0  0  0

+    0.8740   -1.2260    0.2256 C   0  0  0

+   -2.2788   -0.2214   -0.5932 O   0  0  0

+   -1.2936    0.4029    1.1647 O   0  5  0

+    2.1253    0.8444    0.1581 C   0  0  0

+    2.3243   -0.6913    0.1260 C   0  0  0

+   -0.4453   -1.0887    0.0000 H   0  0  0

+    1.1345    2.0152    0.0000 H   0  0  0

+   -0.0526    1.4798    0.0000 H   0  0  0

+    0.0538   -1.7663    0.0000 H   0  0  0

+    1.3169   -2.1026    0.0000 H   0  0  0

+    3.1072    0.8700    0.0000 H   0  0  0

+    2.2007    1.8237    0.0000 H   0  0  0

+    2.5943   -1.6357    0.0000 H   0  0  0

+    3.2862   -0.4927    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  7  8  1  0

+  1  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106-50-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -2.7848    0.0001   -0.0014 N   0  0  0

+   -1.3848    0.0001   -0.0014 C   0  0  0

+   -0.6906    1.2025    0.0015 C   0  0  0

+   -0.6904   -1.2026    0.0015 C   0  0  0

+    0.6906    1.2025    0.0015 C   0  0  0

+    0.6903   -1.2027    0.0015 C   0  0  0

+    1.3848    0.0001   -0.0014 C   0  0  0

+    2.7848    0.0001   -0.0014 N   0  0  0

+   -3.3055    0.9020    0.0000 H   0  0  0

+   -3.3055   -0.9018    0.0000 H   0  0  0

+   -1.2113    2.1044    0.0000 H   0  0  0

+   -1.2111   -2.1045    0.0000 H   0  0  0

+    1.2113    2.1044    0.0000 H   0  0  0

+    1.2110   -2.1046    0.0000 H   0  0  0

+    3.3055   -0.9018    0.0000 H   0  0  0

+    3.3055    0.9020    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  4  2  0

+  7  5  2  0

+  8  7  1  0

+  6  7  1  0

+  1  9  1  0

+  1 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+159092-71-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.5081    0.9885    0.0050 C   0  0  0

+   -0.1728   -0.2499   -0.0021 C   0  0  0

+    1.9739    0.9862   -0.0070 C   0  0  0

+   -0.2199    2.1791    0.0288 C   0  0  0

+    0.5630   -1.4578   -0.0200 C   0  0  0

+   -1.5744   -0.2584    0.0092 C   0  0  0

+    2.6507   -0.2540   -0.0251 C   0  0  0

+    2.7060    2.1750   -0.0013 C   0  0  0

+   -1.5853    2.1372    0.0451 C   0  0  0

+    1.9112   -1.4597   -0.0305 C   0  0  0

+   -0.1630   -2.7478   -0.0268 N   0  3  0

+   -2.2587    0.9218    0.0268 C   0  0  0

+    4.0527   -0.2668   -0.0367 C   0  0  0

+    4.0710    2.1290   -0.0134 C   0  0  0

+    0.1595   -3.6322    0.7462 O   0  0  0

+   -1.0828   -2.9249   -0.8053 O   0  5  0

+   -3.7388    0.9073    0.0387 N   0  3  0

+    4.7406    0.9111   -0.0303 C   0  0  0

+   -4.3581    1.9560    0.0545 O   0  0  0

+   -4.3375   -0.1534    0.0328 O   0  5  0

+    0.2769    3.0979    0.0000 H   0  0  0

+   -2.0931   -1.1650    0.0000 H   0  0  0

+    2.2121    3.0953    0.0000 H   0  0  0

+   -2.1293    3.0289    0.0000 H   0  0  0

+    2.4208   -2.3715    0.0000 H   0  0  0

+    4.5686   -1.1750    0.0000 H   0  0  0

+    4.6178    3.0190    0.0000 H   0  0  0

+    5.7850    0.8976    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+ 11 15  2  0

+ 11 16  1  0

+ 12 17  1  0

+ 13 18  2  0

+ 17 19  2  0

+ 17 20  1  0

+  7 10  1  0

+  9 12  2  0

+ 14 18  1  0

+  4 21  1  0

+  6 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+33611-88-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.6481    1.1309    0.0016 C   0  0  0

+    0.3661   -0.1311    0.0008 C   0  0  0

+    2.0941    1.3477    0.0015 C   0  0  0

+   -0.3121    2.2280   -0.0030 C   0  0  0

+    1.6390   -0.8690    0.0002 C   0  0  0

+   -1.0677   -0.4790    0.0008 C   0  0  0

+    2.6539   -0.0124    0.0008 C   0  0  0

+    2.5122    2.5889    0.0015 C   0  0  0

+   -1.5867    1.9199   -0.0081 C   0  0  0

+    0.2544    3.5876   -0.0019 C   0  0  0

+    1.9193   -2.3170   -0.0013 C   0  0  0

+   -1.9659    0.4897    0.0017 C   0  0  0

+   -1.4585   -1.7765   -0.0007 N   0  3  0

+    4.0379   -0.5109    0.0012 C   0  0  0

+    1.5688    3.7187    0.0019 C   0  0  0

+    3.1571   -2.7576   -0.0017 C   0  0  0

+   -3.2807    0.1621    0.0020 N   0  3  0

+   -1.6338   -2.3608    1.0535 O   0  0  0

+   -1.6343   -2.3583   -1.0562 O   0  5  0

+    4.2795   -1.8037    0.0006 C   0  0  0

+   -4.1267    1.0383    0.0028 O   0  0  0

+   -3.6165   -1.0087    0.0013 O   0  5  0

+    3.5110    2.7762    0.0000 H   0  0  0

+   -2.2973    2.6464    0.0000 H   0  0  0

+   -0.3506    4.4041    0.0000 H   0  0  0

+    1.1486   -2.9794    0.0000 H   0  0  0

+    4.8119    0.1476    0.0000 H   0  0  0

+    1.9531    4.6595    0.0000 H   0  0  0

+    3.3403   -3.7572    0.0000 H   0  0  0

+    5.2373   -2.1434    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+ 11 16  2  0

+ 12 17  1  0

+ 13 18  2  0

+ 13 19  1  0

+ 14 20  2  0

+ 17 21  2  0

+ 17 22  1  0

+  5  7  2  0

+  9 12  1  0

+ 10 15  2  0

+ 16 20  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+137-40-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 10                          1 V2000

+   -2.4739    0.4334   -0.0200 C   0  0  0

+   -3.3777   -0.6859    0.4290 C   0  0  0

+   -1.4431    0.1806   -0.6285 O   0  0  0

+   -2.7736    1.5951    0.2196 O   0  0  0

+   -2.7795   -2.0274    0.0007 C   0  0  0

+    7.4435   -0.0448    0.0705 Na  0  3  0

+   -4.0406    0.0486    0.0000 H   0  0  0

+   -4.2070   -1.2255    0.0000 H   0  0  0

+   -3.6831   -2.4303    0.0000 H   0  0  0

+   -2.3766   -2.9310    0.0000 H   0  0  0

+   -1.8759   -1.6245    0.0000 H   0  0  0

+   -3.0208    2.5531    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  7  1  0

+  2  8  1  0

+  5  9  1  0

+  5 10  1  0

+  5 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100-13-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.8629   -0.0248    0.0037 C   0  0  0

+   -0.2774   -1.2780    0.0034 C   0  0  0

+   -0.0758    1.1132    0.0024 C   0  0  0

+   -2.3377    0.0994   -0.0006 N   0  3  0

+    1.0971   -1.4006    0.0017 C   0  0  0

+    1.2995    1.0043    0.0007 C   0  0  0

+   -2.8560    1.2016   -0.0003 O   0  0  0

+   -3.0331   -0.9006   -0.0045 O   0  5  0

+    1.8964   -0.2571    0.0004 C   0  0  0

+    3.3694   -0.3812   -0.0019 C   0  0  0

+    4.1262    0.7072   -0.0032 C   0  0  0

+   -0.8728   -2.1275    0.0000 H   0  0  0

+   -0.5208    2.0503    0.0000 H   0  0  0

+    1.5351   -2.3410    0.0000 H   0  0  0

+    1.8886    1.8582    0.0000 H   0  0  0

+    3.8109   -1.3200    0.0000 H   0  0  0

+    5.1600    0.6202    0.0000 H   0  0  0

+    3.6847    1.6460    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  9 10  1  0

+ 10 11  2  0

+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1116-40-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 39                          1 V2000

+   -0.1462    0.1598   -0.2899 N   0  0  0

+    0.1892   -1.1830   -0.7824 C   0  0  0

+    0.8533    1.0776   -0.8524 C   0  0  0

+   -1.4366    0.5202   -0.8923 C   0  0  0

+    1.0419   -1.9100    0.2593 C   0  0  0

+    1.9929    1.2676    0.1507 C   0  0  0

+   -2.5697    0.1344    0.0606 C   0  0  0

+    0.1424   -2.4263    1.3842 C   0  0  0

+    1.7594   -3.0887   -0.4016 C   0  0  0

+    3.1603    1.9822   -0.5331 C   0  0  0

+    1.4998    2.1091    1.3294 C   0  0  0

+   -2.5506    1.0616    1.2776 C   0  0  0

+   -3.9117    0.2689   -0.6619 C   0  0  0

+   -0.7596   -1.1144    0.0000 H   0  0  0

+   -0.1717   -2.0632    0.0000 H   0  0  0

+    1.0104    2.0158    0.0000 H   0  0  0

+    0.0171    1.5311    0.0000 H   0  0  0

+   -0.9028    1.3076    0.0000 H   0  0  0

+   -2.0135    1.2766    0.0000 H   0  0  0

+    1.7659   -1.2930    0.0000 H   0  0  0

+    2.3256    0.3764    0.0000 H   0  0  0

+   -2.4614   -0.8107    0.0000 H   0  0  0

+   -0.3312   -1.6013    0.0000 H   0  0  0

+   -0.6826   -2.8999    0.0000 H   0  0  0

+    0.6160   -3.2513    0.0000 H   0  0  0

+    0.9468   -3.5833    0.0000 H   0  0  0

+    2.2540   -3.9013    0.0000 H   0  0  0

+    2.5720   -2.5941    0.0000 H   0  0  0

+    3.6569    1.1709    0.0000 H   0  0  0

+    3.9716    2.4788    0.0000 H   0  0  0

+    2.6637    2.7935    0.0000 H   0  0  0

+    2.3206    2.5900    0.0000 H   0  0  0

+    1.0189    2.9299    0.0000 H   0  0  0

+    0.6790    1.6282    0.0000 H   0  0  0

+   -1.5995    1.0420    0.0000 H   0  0  0

+   -2.5310    2.0127    0.0000 H   0  0  0

+   -3.5017    1.0812    0.0000 H   0  0  0

+   -3.8168    1.2154    0.0000 H   0  0  0

+   -4.8582    0.3638    0.0000 H   0  0  0

+   -4.0066   -0.6776    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  6 11  1  0

+  7 12  1  0

+  7 13  1  0

+  2 14  1  0

+  2 15  1  0

+  3 16  1  0

+  3 17  1  0

+  4 18  1  0

+  4 19  1  0

+  5 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+  8 24  1  0

+  8 25  1  0

+  9 26  1  0

+  9 27  1  0

+  9 28  1  0

+ 10 29  1  0

+ 10 30  1  0

+ 10 31  1  0

+ 11 32  1  0

+ 11 33  1  0

+ 11 34  1  0

+ 12 35  1  0

+ 12 36  1  0

+ 12 37  1  0

+ 13 38  1  0

+ 13 39  1  0

+ 13 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5907-38-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 41                          1 V2000

+   -3.5115    0.1439   -0.5169 N   0  0  0

+   -4.3485    1.2424   -0.2978 C   0  0  0

+   -2.6308   -0.3723    0.3640 C   0  0  0

+   -3.4425   -0.6209   -1.6889 N   0  0  0

+   -3.9094    2.5242   -0.6041 C   0  0  0

+   -5.6228    1.0537    0.2212 C   0  0  0

+   -1.9917   -1.4746   -0.2598 C   0  0  0

+   -2.4217    0.0345    1.4928 O   0  0  0

+   -2.5012   -1.6045   -1.5031 C   0  0  0

+   -4.2365   -0.4089   -2.9017 C   0  0  0

+   -4.7384    3.6068   -0.3865 C   0  0  0

+   -6.4471    2.1410    0.4364 C   0  0  0

+   -0.9994   -2.2937    0.3191 N   0  0  0

+   -2.1076   -2.6514   -2.5131 C   0  0  0

+   -6.0048    3.4160    0.1358 C   0  0  0

+    0.4177   -1.9938    0.0997 C   0  0  0

+   -1.3862   -3.4442    1.1395 C   0  0  0

+    0.8872   -0.5417    1.0803 S   0  0  0

+    0.4848   -0.6735    2.4367 O   0  0  0

+    2.1735   -0.0587    0.7177 O   0  0  0

+   -0.0411    0.5450    0.5570 O   0  0  0

+   10.9979    0.4295   -0.0368 O   0  0  0

+   19.5925    1.1884   -0.7823 Na  0  3  0

+   -2.9564    2.6797    0.0000 H   0  0  0

+   -5.9877    0.1597    0.0000 H   0  0  0

+   -3.9874    0.5240    0.0000 H   0  0  0

+   -5.1694   -0.1598    0.0000 H   0  0  0

+   -4.4856   -1.3418    0.0000 H   0  0  0

+   -4.3768    4.5021    0.0000 H   0  0  0

+   -7.4008    1.9897    0.0000 H   0  0  0

+   -3.0114   -2.9912    0.0000 H   0  0  0

+   -1.7678   -3.5552    0.0000 H   0  0  0

+   -1.2038   -2.3116    0.0000 H   0  0  0

+   -6.6218    4.1587    0.0000 H   0  0  0

+    0.4513   -2.9588    0.0000 H   0  0  0

+    1.3740   -2.1275    0.0000 H   0  0  0

+   -2.3014   -3.1365    0.0000 H   0  0  0

+   -1.6939   -4.3594    0.0000 H   0  0  0

+   -0.4710   -3.7519    0.0000 H   0  0  0

+   10.0323    0.4295    0.0000 H   0  0  0

+   11.9635    0.4295    0.0000 H   0  0  0

+   -0.6683    1.2792    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  2  0

+  6 12  1  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 13 16  1  0

+ 13 17  1  0

+ 16 18  1  0

+ 18 19  2  0

+ 18 20  2  0

+ 18 21  1  0

+  7  9  2  0

+ 12 15  2  0

+  5 24  1  0

+  6 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 14 31  1  0

+ 14 32  1  0

+ 14 33  1  0

+ 15 34  1  0

+ 16 35  1  0

+ 16 36  1  0

+ 17 37  1  0

+ 17 38  1  0

+ 17 39  1  0

+ 22 40  1  0

+ 22 41  1  0

+ 21 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+87-84-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.2088   -0.9912   -0.7989 C   0  0  0

+   -1.5363   -0.2664    0.5081 C   0  0  0

+    0.2627   -1.4101   -0.7949 C   0  0  0

+   -2.2500   -2.4553   -0.9515 Cl  0  0  0

+   -0.6527    0.9760    0.6375 C   0  0  0

+   -3.4272    0.2719    0.5029 Br  0  0  0

+    1.1463   -0.1677   -0.6655 C   0  0  0

+    0.5974   -2.6133    0.7235 Br  0  0  0

+    0.8188    0.5570    0.6416 C   0  0  0

+   -0.9874    2.1791   -0.8809 Br  0  0  0

+    3.0372   -0.7060   -0.6602 Br  0  0  0

+    1.9541    2.1534    0.8079 Br  0  0  0

+   -0.4605   -0.1239    0.0000 H   0  0  0

+   -2.2846   -1.1337    0.0000 H   0  0  0

+    1.3910   -1.6078    0.0000 H   0  0  0

+   -1.7810    1.1737    0.0000 H   0  0  0

+    1.8945    0.6996    0.0000 H   0  0  0

+    0.0705   -0.3103    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  7 11  1  0

+  9 12  1  0

+  7  9  1  0

+  1 13  1  0

+  2 14  1  0

+  3 15  1  0

+  5 16  1  0

+  7 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+132335-20-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 43                          1 V2000

+   -0.2466    1.1289   -0.1073 C   0  0  0

+    0.4512   -0.0376   -0.0645 C   0  0  0

+    0.4827    2.4526   -0.1770 C   0  0  0

+   -1.6616    1.1435   -0.0943 C   0  0  0

+    1.9334   -0.0723   -0.0835 C   0  0  0

+   -0.2680   -1.3199    0.0028 C   0  0  0

+    2.0182    2.4343   -0.1907 C   0  0  0

+    1.2635    2.6390    1.0531 N   0  0  0

+   -2.3976   -0.0594   -0.0364 C   0  0  0

+   -2.3534    2.3657   -0.1389 C   0  0  0

+    2.6995    1.0868   -0.1429 C   0  0  0

+    2.5774   -1.3138   -0.0397 C   0  0  0

+   -1.6769   -1.3350    0.0227 C   0  0  0

+    0.4331   -2.5300    0.0470 C   0  0  0

+   -3.7938   -0.0182   -0.0247 C   0  0  0

+   -3.7166    2.3736   -0.1260 C   0  0  0

+    4.0768    1.0140   -0.1584 C   0  0  0

+    3.9541   -1.3777   -0.0562 C   0  0  0

+   -2.3551   -2.5544    0.0863 C   0  0  0

+   -0.2554   -3.7074    0.1086 C   0  0  0

+   -4.4367    1.1860   -0.0693 C   0  0  0

+    4.7059   -0.2176   -0.1149 C   0  0  0

+   -1.6447   -3.7204    0.1287 C   0  0  0

+   -0.1499    3.2834    0.0000 H   0  0  0

+    2.6779    3.2438    0.0000 H   0  0  0

+    1.2794    3.6831    0.0000 H   0  0  0

+   -1.8248    3.2663    0.0000 H   0  0  0

+    2.0145   -2.1933    0.0000 H   0  0  0

+    1.4774   -2.5321    0.0000 H   0  0  0

+   -4.3440   -0.9057    0.0000 H   0  0  0

+   -4.2264    3.2850    0.0000 H   0  0  0

+    4.6453    1.8900    0.0000 H   0  0  0

+    4.4314   -2.3065    0.0000 H   0  0  0

+   -3.3992   -2.5751    0.0000 H   0  0  0

+    0.2685   -4.6108    0.0000 H   0  0  0

+   -5.4806    1.2146    0.0000 H   0  0  0

+    5.7488   -0.2712    0.0000 H   0  0  0

+   -2.1519   -4.6332    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  2  0

+  6 14  1  0

+  9 15  1  0

+ 10 16  2  0

+ 11 17  1  0

+ 12 18  2  0

+ 13 19  1  0

+ 14 20  2  0

+ 15 21  2  0

+ 17 22  2  0

+ 19 23  2  0

+  7  8  1  0

+  7 11  1  0

+  9 13  1  0

+ 16 21  1  0

+ 18 22  1  0

+ 20 23  1  0

+  3 24  1  0

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+ 12 28  1  0

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+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+ 23 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3688-53-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.6409    1.2667   -0.0906 C   0  0  0

+   -0.7414    1.2900   -0.1267 C   0  0  0

+    1.4194    0.1630   -0.0227 O   0  0  0

+    1.4961    2.3928   -0.1243 C   0  0  0

+   -1.4731    0.0776   -0.0518 C   0  0  0

+    2.7057    0.5264   -0.0065 C   0  0  0

+    2.7891    1.9044   -0.0682 C   0  0  0

+   -2.8627    0.1041   -0.0412 C   0  0  0

+   -0.7549   -1.2198    0.0154 C   0  0  0

+    3.8580   -0.4005    0.0631 N   0  3  0

+   -3.7545   -0.4299   -1.0752 C   0  0  0

+   -3.6515    0.6220    0.9277 O   0  0  0

+   -0.7968   -1.9556    1.1438 N   0  0  0

+   -0.1295   -1.6183   -0.9466 O   0  0  0

+    4.9937    0.0394    0.0722 O   0  0  0

+    3.6398   -1.7985    0.1190 O   0  5  0

+   -5.0361   -0.1765   -0.6318 C   0  0  0

+   -4.9354    0.4663    0.5936 C   0  0  0

+   -1.2319    2.1763    0.0000 H   0  0  0

+    1.2161    3.3663    0.0000 H   0  0  0

+    3.6394    2.4549    0.0000 H   0  0  0

+   -3.5810   -1.4279    0.0000 H   0  0  0

+   -1.7014   -2.4114    0.0000 H   0  0  0

+    0.0502   -2.5111    0.0000 H   0  0  0

+   -5.8663   -0.7569    0.0000 H   0  0  0

+   -5.6391    1.1949    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  8 11  2  0

+  8 12  1  0

+  9 13  1  0

+  9 14  2  0

+ 10 15  2  0

+ 10 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+  6  7  2  0

+ 17 18  2  0

+  2 19  1  0

+  4 20  1  0

+  7 21  1  0

+ 11 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+548-83-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -1.6402    0.4885    0.0099 C   0  0  0

+   -1.1315   -0.8217   -0.0274 C   0  0  0

+   -0.6896    1.6108    0.0450 C   0  0  0

+   -3.0244    0.7076    0.0190 C   0  0  0

+    0.2026   -1.0241   -0.0309 O   0  0  0

+   -2.0113   -1.8931   -0.0608 C   0  0  0

+    0.6954    1.2944    0.0389 C   0  0  0

+   -1.0756    2.7681    0.0785 O   0  0  0

+   -3.8848   -0.3736   -0.0089 C   0  0  0

+   -3.5162    1.9720    0.0555 O   0  0  0

+    1.0838   -0.0099    0.0005 C   0  0  0

+   -3.3788   -1.6685   -0.0572 C   0  0  0

+    1.6258    2.2866    0.0697 O   0  0  0

+    2.5263   -0.3217   -0.0054 C   0  0  0

+   -4.2331   -2.7230   -0.0900 O   0  0  0

+    3.1490   -0.7837    1.1564 C   0  0  0

+    3.2743   -0.1616   -1.1745 C   0  0  0

+    4.4976   -1.0736    1.1435 C   0  0  0

+    4.6217   -0.4553   -1.1728 C   0  0  0

+    5.2332   -0.9077   -0.0166 C   0  0  0

+   -1.6491   -2.8546    0.0000 H   0  0  0

+   -4.9008   -0.2202    0.0000 H   0  0  0

+   -3.8887    2.9296    0.0000 H   0  0  0

+    2.3286    3.0361    0.0000 H   0  0  0

+   -4.8799   -3.5214    0.0000 H   0  0  0

+    2.7253   -1.7198    0.0000 H   0  0  0

+    3.2762    0.8659    0.0000 H   0  0  0

+    4.5028   -2.1011    0.0000 H   0  0  0

+    5.0461    0.4804    0.0000 H   0  0  0

+    6.2386   -1.1194    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+ 11 14  1  0

+ 12 15  1  0

+ 14 16  2  0

+ 14 17  1  0

+ 16 18  1  0

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+ 18 20  2  0

+  7 11  2  0

+  9 12  1  0

+ 19 20  1  0

+  6 21  1  0

+  9 22  1  0

+ 10 23  1  0

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+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+148193-30-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+   -0.0886    0.1398    0.0025 C   0  0  0

+   -0.4616   -1.2239    0.0015 C   0  0  0

+    1.3502    0.3299    0.0002 C   0  0  0

+   -1.1355    1.0898    0.0001 C   0  0  0

+   -1.7813   -1.6233    0.0034 C   0  0  0

+    1.1026   -2.0579   -0.0023 S   0  0  0

+    2.1401   -0.7007   -0.0025 N   0  0  0

+    2.0147    1.9337    0.0015 Cl  0  0  0

+   -2.4466    0.6737   -0.0030 C   0  0  0

+   -2.7754   -0.6826    0.0063 C   0  0  0

+   -3.4701    1.6284   -0.0053 N   0  0  0

+   -0.9106    2.1206    0.0000 H   0  0  0

+   -2.0238   -2.6500    0.0000 H   0  0  0

+   -3.7871   -0.9818    0.0000 H   0  0  0

+   -3.2326    2.6563    0.0000 H   0  0  0

+   -4.4790    1.3201    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

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+  3  8  1  0

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+  5 10  2  0

+  9 11  1  0

+  6  7  1  0

+  9 10  1  0

+  4 12  1  0

+  5 13  1  0

+ 10 14  1  0

+ 11 15  1  0

+ 11 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96839-34-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    0.0001   -0.1241    0.1218 C   0  0  0

+   -1.1966    0.5650    0.0649 C   0  0  0

+    1.1977    0.5644    0.0643 C   0  0  0

+   -0.0004   -1.6254    0.2528 C   0  0  0

+   -1.1962    1.9428   -0.0495 C   0  0  0

+   -2.4787   -0.1722    0.1260 N   0  3  0

+    1.1981    1.9418   -0.0501 C   0  0  0

+    2.4793   -0.1736    0.1256 N   0  3  0

+   -0.0041   -2.2171   -1.0479 O   0  0  0

+    0.0010    2.6311   -0.1065 C   0  0  0

+   -3.2582   -0.1166   -0.8082 O   0  0  0

+   -2.7542   -0.8344    1.1105 O   0  5  0

+    2.7541   -0.8360    1.1101 O   0  0  0

+    3.2591   -0.1184   -0.8083 O   0  5  0

+    0.8933   -2.1465    0.0000 H   0  0  0

+    0.8967   -1.1102    0.0000 H   0  0  0

+   -2.0916    2.4610    0.0000 H   0  0  0

+    2.0938    2.4594    0.0000 H   0  0  0

+   -0.0106   -3.2516    0.0000 H   0  0  0

+    0.0013    3.6656    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  2  0

+  3  8  1  0

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+  8 13  2  0

+  8 14  1  0

+  7 10  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+60-33-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 51                          1 V2000

+    1.3694    1.3166    0.0999 C   0  0  0

+   -0.0764    0.8296    0.2157 C   0  0  0

+    2.3179    0.1177    0.1615 C   0  0  0

+   -1.0106    2.0105    0.1551 C   0  0  0

+    3.7636    0.6047    0.0457 C   0  0  0

+   -2.1622    1.9038   -0.4604 C   0  0  0

+    4.7121   -0.5942    0.1073 C   0  0  0

+   -3.1716    0.8846    0.0013 C   0  0  0

+    6.1579   -0.1072   -0.0085 C   0  0  0

+   -4.4413    1.5851    0.4113 C   0  0  0

+    7.1064   -1.3061    0.0531 C   0  0  0

+   -5.5674    1.3104   -0.1990 C   0  0  0

+    8.5305   -0.8264   -0.0610 C   0  0  0

+   -6.1103   -0.0953   -0.1820 C   0  0  0

+    9.5407   -1.7098   -0.0311 O   0  0  0

+    8.7629    0.3533   -0.1794 O   0  0  0

+   -7.6364   -0.0514   -0.0821 C   0  0  0

+   -8.1875   -1.4786   -0.0648 C   0  0  0

+   -9.7136   -1.4348    0.0351 C   0  0  0

+  -10.2648   -2.8620    0.0523 C   0  0  0

+    2.3421    1.9190    0.0000 H   0  0  0

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+    0.4106   -0.2057    0.0000 H   0  0  0

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+   -2.2880    0.1577    0.0000 H   0  0  0

+    7.1306    0.4952    0.0000 H   0  0  0

+    5.6709    0.9281    0.0000 H   0  0  0

+   -4.2902    2.7192    0.0000 H   0  0  0

+    6.1337   -1.9085    0.0000 H   0  0  0

+    7.5934   -2.3414    0.0000 H   0  0  0

+   -6.3225    2.1700    0.0000 H   0  0  0

+   -6.2723   -1.2279    0.0000 H   0  0  0

+   -5.0032   -0.3842    0.0000 H   0  0  0

+   10.4020   -2.4630    0.0000 H   0  0  0

+   -7.4745    1.0812    0.0000 H   0  0  0

+   -8.7435    0.2375    0.0000 H   0  0  0

+   -8.3494   -2.6112    0.0000 H   0  0  0

+   -7.0804   -1.7675    0.0000 H   0  0  0

+   -9.5517   -0.3022    0.0000 H   0  0  0

+  -10.8207   -1.1459    0.0000 H   0  0  0

+  -11.3321   -2.4498    0.0000 H   0  0  0

+  -10.6770   -3.9293    0.0000 H   0  0  0

+   -9.1975   -3.2742    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

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+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

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+ 19 20  1  0

+  1 21  1  0

+  1 22  1  0

+  2 23  1  0

+  2 24  1  0

+  3 25  1  0

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+  4 27  1  0

+  5 28  1  0

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+  7 31  1  0

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+  8 33  1  0

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+ 10 37  1  0

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+ 18 47  1  0

+ 19 48  1  0

+ 19 49  1  0

+ 20 50  1  0

+ 20 51  1  0

+ 20 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+129176-05-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+   -0.6941    0.9505   -0.4950 C   0  0  1

+   -2.2141    0.7756   -0.5053 C   0  0  2

+   -1.5324    1.4820    0.5331 O   0  0  0

+   -0.0358   -0.3390   -0.0004 C   0  0  0

+   -2.6323   -0.8814    0.0693 Cl  0  0  0

+    1.9173   -0.1143    0.0129 Br  0  0  0

+    0.1314    1.7025    0.0000 H   0  0  0

+   -3.1901    1.3182    0.0000 H   0  0  0

+   -1.0837   -0.7249    0.0000 H   0  0  0

+    0.2228   -1.4253    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  4  6  1  0

+  2  3  1  0

+  1  7  1  0

+  2  8  1  0

+  4  9  1  0

+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+116-66-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 39                          1 V2000

+   -0.9413   -0.0235   -0.0292 C   0  0  0

+   -0.4182   -1.3033   -0.0164 C   0  0  0

+   -0.0906    1.0688   -0.0218 C   0  0  0

+   -2.4533   -0.0893   -0.0565 C   0  0  0

+   -1.5431   -2.3160   -0.0283 C   0  0  0

+    0.9540   -1.4867    0.0038 C   0  0  0

+    1.2783    0.8837   -0.0018 C   0  0  0

+   -0.6495    2.4392   -0.0360 N   0  3  0

+   -2.7871   -1.5297   -0.4991 C   0  0  0

+   -3.0218    0.1830    1.3376 C   0  0  0

+   -3.0104    0.9183   -1.0643 C   0  0  0

+   -1.2315   -3.4440   -1.0139 C   0  0  0

+   -1.7612   -2.8839    1.3755 C   0  0  0

+    1.8012   -0.3956    0.0111 C   0  0  0

+    2.2005    2.0756    0.0062 C   0  0  0

+   -1.0320    2.9517    1.0007 O   0  0  0

+   -0.7270    3.0546   -1.0843 O   0  5  0

+    3.2676   -0.5963    0.0330 N   0  3  0

+    3.8299   -1.0848   -0.9307 O   0  0  0

+    3.9119   -0.2730    1.0148 O   0  5  0

+    1.3470   -2.4458    0.0000 H   0  0  0

+   -3.7644   -1.1843    0.0000 H   0  0  0

+   -3.2395   -2.4623    0.0000 H   0  0  0

+   -2.5740    1.1178    0.0000 H   0  0  0

+   -3.9566    0.6308    0.0000 H   0  0  0

+   -3.4696   -0.7518    0.0000 H   0  0  0

+   -2.1033    1.4198    0.0000 H   0  0  0

+   -3.5119    1.8254    0.0000 H   0  0  0

+   -3.9175    0.4168    0.0000 H   0  0  0

+   -2.2306   -3.7200    0.0000 H   0  0  0

+   -0.9555   -4.4431    0.0000 H   0  0  0

+   -0.2324   -3.1680    0.0000 H   0  0  0

+   -2.7288   -2.5123    0.0000 H   0  0  0

+   -2.1328   -3.8515    0.0000 H   0  0  0

+   -0.7936   -3.2555    0.0000 H   0  0  0

+    3.0203    1.4413    0.0000 H   0  0  0

+    2.8348    2.8954    0.0000 H   0  0  0

+    1.3807    2.7099    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 36  1  0

+ 15 37  1  0

+ 15 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+502-65-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 96 95                          1 V2000

+   -7.7656    0.8277   -0.4913 C   0  0  0

+   -6.6313    0.0679   -0.4971 C   0  0  0

+   -9.0270    0.2074   -0.4961 C   0  0  0

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+ 40 96  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+578-67-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.4839    0.8911   -0.0026 C   0  0  0

+    0.0111   -0.4366   -0.0016 C   0  0  0

+    0.4277    1.9610   -0.0019 C   0  0  0

+   -1.8029    1.1090    0.0014 N   0  0  0

+    1.4025   -0.6598    0.0005 C   0  0  0

+   -0.9019   -1.5050   -0.0023 C   0  0  0

+    1.7662    1.7114   -0.0003 C   0  0  0

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+    2.2556    0.4085    0.0016 C   0  0  0

+    1.8922   -1.9261    0.0019 O   0  0  0

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+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+20153-98-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 87 89                          1 V2000

+   -8.2265    0.2678   -0.6487 C   0  0  0

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+ 43 87  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+28124-29-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.4018    0.3861   -0.0030 C   0  0  0

+   -1.1395   -1.0574   -0.0015 C   0  0  0

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+   -3.5017   -1.4547   -0.0022 C   0  0  0

+    1.9500    1.6937   -0.0009 C   0  0  0

+    2.4576   -1.0879    0.0010 C   0  0  0

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+    3.4709   -0.1736    0.0006 C   0  0  0

+    4.7903   -0.6202    0.0021 N   0  0  0

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+    4.9949   -1.6439    0.0000 H   0  0  0

+    5.5746    0.0688    0.0000 H   0  0  0

+  1  2  2  0

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+ 14 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+83905-01-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+124126                          1 V2000

+    0.2188    1.4917    1.0080 C   0  0  1

+   -0.5567    0.2550    0.4697 C   0  0  2

+    0.7352    2.1375   -0.2006 O   0  0  0

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+    0.1198   -1.0184    1.0113 C   0  0  2

+   -0.3995    0.2456   -1.0565 C   0  0  0

+    2.1560    2.1993   -0.0608 C   0  0  1

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+   -0.4410    3.9132    1.1358 C   0  0  0

+   -0.9602    2.3715    2.9207 O   0  0  0

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+   -0.9555   -1.9328    1.6450 C   0  0  2

+    2.7521    2.9659   -1.2437 C   0  0  1

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+ 52124  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146795-43-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -1.6085    0.0985    0.0667 C   0  0  0

+   -2.8906    0.7554    0.0190 C   0  0  0

+   -0.3531    0.8655    0.1082 C   0  0  0

+   -1.6105   -1.2810    0.0775 C   0  0  0

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+   -3.2956   -1.6760    0.0248 S   0  0  0

+   -5.4066    0.3680   -0.0671 N   0  3  0

+    2.0241    0.9431    0.0618 C   0  0  0

+   -6.2783   -0.4823   -0.0944 O   0  0  0

+   -5.7066    1.5484   -0.0817 O   0  5  0

+    3.2385    0.2729   -0.0250 C   0  0  0

+    1.9987    2.3312    0.0529 C   0  0  0

+    4.4162    0.9897   -0.1142 C   0  0  0

+    3.2789   -1.6177   -0.0218 Br  0  0  0

+    3.1800    3.0418   -0.0366 C   0  0  0

+    4.3871    2.3725   -0.1171 C   0  0  0

+   -2.9694    1.7897    0.0000 H   0  0  0

+   -0.7981   -1.9260    0.0000 H   0  0  0

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+  6 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 17 24  1  0

+ 18 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2855-19-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 37                          1 V2000

+   -4.9741    0.3536   -0.4055 C   0  0  0

+   -6.2286   -0.4955   -0.1907 C   0  0  0

+   -5.7751    0.4567    0.7734 O   0  0  0

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+ 13 35  1  0

+ 13 36  1  0

+ 13 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+115-86-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 40                          1 V2000

+    0.0307   -1.1407    0.1899 P   0  0  0

+   -1.2725   -2.0800    0.2966 O   0  0  0

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+    4.5639    0.4244   -0.4813 C   0  0  0

+   -2.0053   -0.2688    0.0000 H   0  0  0

+   -3.6638   -1.6197    0.0000 H   0  0  0

+   -2.0486    1.3187    0.0000 H   0  0  0

+    1.9383    1.3083    0.0000 H   0  0  0

+    3.7078   -1.4245    0.0000 H   0  0  0

+    2.1990   -0.2155    0.0000 H   0  0  0

+   -3.2208    0.6252    0.0000 H   0  0  0

+   -4.8847   -0.7203    0.0000 H   0  0  0

+   -2.1127    3.5333    0.0000 H   0  0  0

+    1.8651    3.5227    0.0000 H   0  0  0

+    4.7896   -0.5910    0.0000 H   0  0  0

+    3.2742    0.6130    0.0000 H   0  0  0

+   -5.2498    0.9042    0.0000 H   0  0  0

+   -0.1370    4.5997    0.0000 H   0  0  0

+    5.3012    1.0005    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  2  0

+  6 10  1  0

+  7 11  2  0

+  7 12  1  0

+  8 13  2  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  2  0

+ 11 17  1  0

+ 12 18  2  0

+ 13 19  1  0

+ 14 20  2  0

+ 15 21  2  0

+ 17 22  2  0

+ 19 23  2  0

+ 16 21  1  0

+ 18 22  1  0

+ 20 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+ 23 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+58-90-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+    0.0577   -1.0786   -0.0023 C   0  0  0

+   -1.2913   -0.7543   -0.0015 C   0  0  0

+    1.0095   -0.0741   -0.0015 C   0  0  0

+    0.5511   -2.7430    0.0030 Cl  0  0  0

+   -1.6830    0.5773    0.0000 C   0  0  0

+   -2.2283   -1.7396   -0.0028 O   0  0  0

+    0.6159    1.2532    0.0001 C   0  0  0

+    2.6977   -0.4785   -0.0018 Cl  0  0  0

+   -0.7291    1.5779    0.0009 C   0  0  0

+   -3.3702    0.9861    0.0004 Cl  0  0  0

+    1.8115    2.5119    0.0011 Cl  0  0  0

+   -2.9454   -2.4936    0.0000 H   0  0  0

+   -1.0229    2.5761    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  2  0

+  5 10  1  0

+  7 11  1  0

+  7  9  1  0

+  6 12  1  0

+  9 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+68299-98-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -1.5739   -0.8925    0.0221 N   0  0  0

+   -2.5039    0.0696    0.1832 C   0  0  0

+   -1.9719   -2.2410   -0.1458 O   0  0  0

+   -0.2148   -0.5579    0.0150 C   0  0  0

+   -2.8713    0.9637   -0.9730 C   0  0  0

+   -3.0452    0.2158    1.2587 O   0  0  0

+    0.5388   -0.7342   -1.1378 C   0  0  0

+    0.3810   -0.0436    1.1593 C   0  0  0

+   -3.8713    1.8953   -0.5557 O   0  0  0

+    1.8799   -0.4032   -1.1421 C   0  0  0

+    1.7221    0.2857    1.1496 C   0  0  0

+    2.4723    0.1036    0.0009 C   0  0  0

+    4.1580    0.5185   -0.0079 Cl  0  0  0

+   -2.2560   -3.2035    0.0000 H   0  0  0

+   -1.8678    0.9737    0.0000 H   0  0  0

+   -2.5084    1.8994    0.0000 H   0  0  0

+    0.5449   -1.7378    0.0000 H   0  0  0

+   -0.0793    0.8482    0.0000 H   0  0  0

+   -4.6056    2.5794    0.0000 H   0  0  0

+    2.3387   -1.2958    0.0000 H   0  0  0

+    1.7208    1.2893    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  2  2  0

+  7  4  2  0

+  8  4  1  0

+  9  5  1  0

+ 10  7  1  0

+ 11  8  2  0

+ 12 10  2  0

+ 13 12  1  0

+ 11 12  1  0

+  3 14  1  0

+  5 15  1  0

+  5 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+581-47-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.6939   -0.0113   -0.0061 C   0  0  0

+   -0.7899   -0.0146   -0.0072 C   0  0  0

+    1.4095    1.1129   -0.4264 C   0  0  0

+    1.4140   -1.1306    0.4209 C   0  0  0

+   -1.4778   -1.1587   -0.4051 C   0  0  0

+   -1.4502    1.0701    0.3758 N   0  0  0

+    2.7892    1.0736   -0.4089 C   0  0  0

+    2.7931   -1.0850    0.4063 C   0  0  0

+   -2.8621   -1.1470   -0.4005 C   0  0  0

+   -2.7669    1.1082    0.3898 C   0  0  0

+    3.4305   -0.0051   -0.0031 N   0  0  0

+   -3.5131    0.0102    0.0024 C   0  0  0

+    0.9417    1.9947    0.0000 H   0  0  0

+    0.9504   -2.0146    0.0000 H   0  0  0

+   -0.9901   -2.0296    0.0000 H   0  0  0

+    3.2951    1.9341    0.0000 H   0  0  0

+    3.3023   -1.9436    0.0000 H   0  0  0

+   -3.3697   -2.0065    0.0000 H   0  0  0

+   -3.2212    1.9970    0.0000 H   0  0  0

+   -4.5104    0.0523    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6 10  1  0

+  7 11  2  0

+  9 12  1  0

+  8 11  1  0

+ 10 12  2  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89-80-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+   -0.7007    0.2352    0.5927 C   0  0  0

+    0.0894   -1.0247    0.3156 C   0  0  0

+   -0.1054    1.3763   -0.2388 C   0  0  0

+   -2.1613    0.0197    0.1912 C   0  0  0

+    1.5960   -0.9679    0.4388 C   0  0  0

+   -0.4682   -2.0494    0.0037 O   0  0  0

+    1.3909    1.4931    0.0563 C   0  0  0

+   -2.9677    1.2816    0.5045 C   0  0  0

+   -2.2397   -0.2765   -1.3078 C   0  0  0

+    2.1080    0.2168   -0.3871 C   0  0  0

+    3.6141    0.3766   -0.1704 C   0  0  0

+   -1.3425    1.1376    0.0000 H   0  0  0

+    0.0143    2.4771    0.0000 H   0  0  0

+   -1.1650    1.6978    0.0000 H   0  0  0

+   -3.2553   -0.1512    0.0000 H   0  0  0

+    1.4735   -2.0684    0.0000 H   0  0  0

+    2.6663   -1.2519    0.0000 H   0  0  0

+    2.4244    1.8907    0.0000 H   0  0  0

+    1.1465    2.5731    0.0000 H   0  0  0

+   -2.0346    1.8779    0.0000 H   0  0  0

+   -3.5640    2.2147    0.0000 H   0  0  0

+   -3.9008    0.6853    0.0000 H   0  0  0

+   -3.3101    0.0068    0.0000 H   0  0  0

+   -2.5230   -1.3469    0.0000 H   0  0  0

+   -1.1693   -0.5598    0.0000 H   0  0  0

+    1.0022    0.1593    0.0000 H   0  0  0

+    3.7309   -0.7245    0.0000 H   0  0  0

+    4.7152    0.4934    0.0000 H   0  0  0

+    3.4973    1.4777    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  4  9  1  0

+  5 10  1  0

+ 10 11  1  0

+  7 10  1  0

+  1 12  1  0

+  3 13  1  0

+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  7 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1635-63-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 42                          1 V2000

+    1.6635    0.8545   -1.2648 N   0  0  0

+    2.1023    2.2483   -1.4153 C   0  0  0

+    1.4912    0.5773    0.3862 P   0  0  0

+    2.8731    1.0154    1.2411 N   0  0  0

+    0.2116    1.2403    0.9612 N   0  0  0

+    1.0244   -0.9596    0.7102 N   0  0  0

+    3.6305   -0.2202    1.4811 C   0  0  0

+   -1.2466    0.9709    0.2641 P   0  0  0

+   -0.1960   -1.5799   -0.0201 P   0  0  0

+   -2.4788    1.8398    1.0118 N   0  0  0

+   -1.2150    1.2350   -1.3978 N   0  0  0

+   -1.2958   -0.5389    0.6186 N   0  0  0

+   -0.0790   -1.4311   -1.6924 N   0  0  0

+   -0.4746   -3.1724    0.4478 N   0  0  0

+   -3.6760    0.9892    0.9776 C   0  0  0

+   -1.5842    2.6411   -1.6088 C   0  0  0

+    1.0530   -2.2678   -2.1124 C   0  0  0

+   -1.9185   -3.4060    0.3113 C   0  0  0

+    2.6569    0.3982    0.0000 H   0  0  0

+    3.1450    1.9200    0.0000 H   0  0  0

+    2.4306    3.2910    0.0000 H   0  0  0

+    1.0596    2.5766    0.0000 H   0  0  0

+    3.2550    2.0396    0.0000 H   0  0  0

+    2.6985   -0.7915    0.0000 H   0  0  0

+    4.2018   -1.1522    0.0000 H   0  0  0

+    4.5625    0.3511    0.0000 H   0  0  0

+   -2.4807    2.9329    0.0000 H   0  0  0

+   -0.1245    1.3102    0.0000 H   0  0  0

+   -0.2250   -0.3478    0.0000 H   0  0  0

+    0.2934   -3.9503    0.0000 H   0  0  0

+   -4.3091    1.8803    0.0000 H   0  0  0

+   -4.5671    0.3561    0.0000 H   0  0  0

+   -3.0429    0.0981    0.0000 H   0  0  0

+   -0.5269    2.9187    0.0000 H   0  0  0

+   -1.8618    3.6984    0.0000 H   0  0  0

+   -2.6415    2.3635    0.0000 H   0  0  0

+    0.4033   -3.1469    0.0000 H   0  0  0

+    1.9321   -2.9175    0.0000 H   0  0  0

+    1.7027   -1.3887    0.0000 H   0  0  0

+   -2.0931   -2.3269    0.0000 H   0  0  0

+   -2.9976   -3.5806    0.0000 H   0  0  0

+   -1.7439   -4.4851    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  1  0

+  8  5  1  0

+  9  6  2  0

+ 10  8  1  0

+ 11  8  1  0

+ 12  8  2  0

+ 13  9  1  0

+ 14  9  1  0

+ 15 10  1  0

+ 16 11  1  0

+ 17 13  1  0

+ 18 14  1  0

+  9 12  1  0

+  1 19  1  0

+  2 20  1  0

+  2 21  1  0

+  2 22  1  0

+  4 23  1  0

+  7 24  1  0

+  7 25  1  0

+  7 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 15 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 16 36  1  0

+ 17 37  1  0

+ 17 38  1  0

+ 17 39  1  0

+ 18 40  1  0

+ 18 41  1  0

+ 18 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+62-50-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    0.6476   -0.5483   -0.3806 O   0  0  0

+   -0.7001    0.0161    0.0457 S   0  0  0

+    1.6485    0.3001    0.1858 C   0  0  0

+   -1.1016    1.1787   -1.2875 C   0  0  0

+   -1.5439   -1.1268    0.0157 O   0  0  0

+   -0.3894    0.6938    1.2555 O   0  0  0

+    3.0348   -0.2145   -0.2068 C   0  0  0

+    2.1632    1.1863    0.0000 H   0  0  0

+    0.8627    0.9579    0.0000 H   0  0  0

+   -0.1330    1.5132    0.0000 H   0  0  0

+   -1.4361    2.1473    0.0000 H   0  0  0

+   -2.0702    0.8442    0.0000 H   0  0  0

+    2.6782   -1.1752    0.0000 H   0  0  0

+    3.9955   -0.5711    0.0000 H   0  0  0

+    3.3914    0.7462    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+59-89-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.5548   -0.2864    0.2093 N   0  0  0

+    0.4280   -1.3774    0.3265 C   0  0  0

+   -0.0812    1.0844    0.4669 C   0  0  0

+   -1.7817   -0.5218   -0.1119 N   0  0  0

+    1.6938   -0.9634   -0.4318 C   0  0  0

+    1.2278    1.2901   -0.3033 C   0  0  0

+   -2.5749    0.3981   -0.2022 O   0  0  0

+    2.1674    0.2843    0.0732 O   0  0  0

+   -0.4005   -1.9372    0.0000 H   0  0  0

+    0.8675   -2.2755    0.0000 H   0  0  0

+   -0.0742    2.0843    0.0000 H   0  0  0

+   -1.0667    1.2534    0.0000 H   0  0  0

+    1.7835   -1.9592    0.0000 H   0  0  0

+    2.6844   -1.0994    0.0000 H   0  0  0

+    2.0787    1.8152    0.0000 H   0  0  0

+    0.8808    2.2279    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3333-52-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+    0.4957    0.5827    0.0000 C   0  0  0

+   -0.4957   -0.5827    0.0000 C   0  0  0

+    1.8707    0.0571    0.0000 C   0  0  0

+    0.2769    1.4385   -1.2492 C   0  0  0

+    0.2769    1.4384    1.2493 C   0  0  0

+   -1.8707   -0.0571    0.0000 C   0  0  0

+   -0.2769   -1.4384   -1.2493 C   0  0  0

+   -0.2769   -1.4385    1.2492 C   0  0  0

+    2.9318   -0.3485    0.0000 N   0  0  0

+   -2.9318    0.3485    0.0000 N   0  0  0

+    1.1023    1.6495    0.0000 H   0  0  0

+    0.0659    2.2639    0.0000 H   0  0  0

+   -0.5485    1.2275    0.0000 H   0  0  0

+    1.1023    1.6495    0.0000 H   0  0  0

+    0.0658    2.2638    0.0000 H   0  0  0

+   -0.5485    1.2273    0.0000 H   0  0  0

+   -1.1023   -1.6495    0.0000 H   0  0  0

+   -0.0658   -2.2638    0.0000 H   0  0  0

+    0.5485   -1.2273    0.0000 H   0  0  0

+   -1.1023   -1.6495    0.0000 H   0  0  0

+   -0.0659   -2.2639    0.0000 H   0  0  0

+    0.5485   -1.2275    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  3  0

+  6 10  3  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  5 16  1  0

+  7 17  1  0

+  7 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+  8 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+159394-73-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    1.3367   -0.3746    0.0071 C   0  0  0

+    2.1800   -1.4895    0.0064 C   0  0  0

+    1.8877    0.9096    0.0039 C   0  0  0

+   -0.1259   -0.5527    0.0049 C   0  0  0

+    3.5478   -1.3150    0.0027 C   0  0  0

+    3.2579    1.0684    0.0003 C   0  0  0

+   -0.9335    0.5214    0.0055 C   0  0  0

+    4.0862   -0.0399   -0.0003 C   0  0  0

+   -2.3947    0.3436    0.0033 C   0  0  0

+    5.5557    0.1390   -0.0038 N   0  3  0

+   -3.2357    1.4617    0.0039 C   0  0  0

+   -2.9430   -0.9440   -0.0052 C   0  0  0

+    6.0328    1.2596   -0.0065 O   0  0  0

+    6.2877   -0.8345   -0.0040 O   0  5  0

+   -4.5915    1.2962    0.0020 C   0  0  0

+   -4.2985   -1.1086   -0.0072 C   0  0  0

+   -5.1390    0.0095   -0.0007 C   0  0  0

+   -6.5605   -0.1635   -0.0028 C   0  0  0

+   -7.6882   -0.3008   -0.0045 N   0  0  0

+    1.7756   -2.4510    0.0000 H   0  0  0

+    1.2644    1.7460    0.0000 H   0  0  0

+   -0.5345   -1.5124    0.0000 H   0  0  0

+    4.1783   -2.1460    0.0000 H   0  0  0

+    3.6706    2.0263    0.0000 H   0  0  0

+   -0.5249    1.4811    0.0000 H   0  0  0

+   -2.8274    2.4215    0.0000 H   0  0  0

+   -2.3163   -1.7778    0.0000 H   0  0  0

+   -5.2186    2.1297    0.0000 H   0  0  0

+   -4.7073   -2.0682    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  2  0

+ 10 14  1  0

+ 11 15  1  0

+ 12 16  2  0

+ 15 17  2  0

+ 17 18  1  0

+ 18 19  3  0

+  6  8  2  0

+ 16 17  1  0

+  2 20  1  0

+  3 21  1  0

+  4 22  1  0

+  5 23  1  0

+  6 24  1  0

+  7 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1982-67-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+    2.2841   -0.1110    0.0156 S   0  0  0

+    0.7472    0.5986   -0.6362 C   0  0  0

+    3.6327    0.8222   -0.7595 C   0  0  0

+    2.3216    0.2093    1.4739 N   0  0  0

+    2.3895   -1.5247   -0.0824 O   0  0  0

+   -0.4507   -0.1353   -0.0300 C   0  0  0

+   -1.7470    0.4633   -0.5797 C   0  0  0

+   -2.9268   -0.2596    0.0174 C   0  0  0

+   -1.8163    1.8878   -0.2279 N   0  0  0

+   -3.4309   -1.3423   -0.5954 O   0  0  0

+   -3.4190    0.1354    1.0477 O   0  0  0

+    1.3697    1.4546    0.0000 H   0  0  0

+    0.0289    1.3760    0.0000 H   0  0  0

+    4.2350   -0.0482    0.0000 H   0  0  0

+    4.5031    1.4245    0.0000 H   0  0  0

+    3.0304    1.6926    0.0000 H   0  0  0

+    2.4447    1.2605    0.0000 H   0  0  0

+   -1.0732   -0.9913    0.0000 H   0  0  0

+    0.2675   -0.9127    0.0000 H   0  0  0

+   -1.6851   -0.5933    0.0000 H   0  0  0

+   -0.9265    2.4609    0.0000 H   0  0  0

+   -2.7576    2.3718    0.0000 H   0  0  0

+   -3.8776   -2.3018    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  1  0

+  6  7  1  0

+  7  8  1  0

+  7  9  1  0

+  8 10  1  0

+  8 11  2  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  3 15  1  0

+  3 16  1  0

+  4 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+18829-55-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    0.7769   -0.8377   -0.1657 C   0  0  0

+   -0.5317   -0.4819    0.4915 C   0  0  0

+    1.8567    0.1504    0.2801 C   0  0  0

+   -1.5923   -0.1730   -0.2574 C   0  0  0

+    3.1853   -0.2109   -0.3871 C   0  0  0

+   -2.8624    0.1723    0.3804 C   0  0  0

+    4.2651    0.7772    0.0586 C   0  0  0

+   -3.8265    0.4531   -0.3005 O   0  0  0

+    0.3313   -1.7519    0.0000 H   0  0  0

+    1.5917   -1.4464    0.0000 H   0  0  0

+   -0.8073   -1.4609    0.0000 H   0  0  0

+    2.3024    1.0646    0.0000 H   0  0  0

+    1.0419    0.7591    0.0000 H   0  0  0

+   -1.3167    0.8060    0.0000 H   0  0  0

+    2.7396   -1.1251    0.0000 H   0  0  0

+    4.0001   -0.8196    0.0000 H   0  0  0

+   -3.1380   -0.8067    0.0000 H   0  0  0

+    4.9517    0.0269    0.0000 H   0  0  0

+    5.0154    1.4638    0.0000 H   0  0  0

+    3.5785    1.5275    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  2  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  6  8  2  0

+  1  9  1  0

+  1 10  1  0

+  2 11  1  0

+  3 12  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+  7 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+820-75-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.1123   -0.2863    0.0000 N   0  0  0

+   -0.9839    0.6857    0.0000 C   0  0  0

+    1.3909    0.1399    0.0000 C   0  0  0

+   -2.3024   -0.0441    0.0000 C   0  0  0

+    2.4397   -0.7902    0.0000 C   0  0  0

+    1.6352    1.3338    0.0000 O   0  0  0

+   -3.4572    0.6508    0.0000 N   0  0  0

+   -2.3243   -1.2567    0.0000 O   0  0  0

+    3.6256   -0.3949    0.0000 N   0  3  0

+   -4.6523   -0.0107    0.0000 N   0  0  0

+    4.6919   -0.0395    0.0000 N   0  5  0

+   -0.0903   -1.2766    0.0000 H   0  0  0

+   -0.2321    1.3614    0.0000 H   0  0  0

+   -1.5702    1.5091    0.0000 H   0  0  0

+    2.2370   -1.7805    0.0000 H   0  0  0

+   -3.4389    1.6615    0.0000 H   0  0  0

+   -5.5184    0.5104    0.0000 H   0  0  0

+   -4.6706   -1.0214    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  2  0

+  5  9  2  0

+  7 10  1  0

+  9 11  2  0

+  1 12  1  0

+  2 13  1  0

+  2 14  1  0

+  5 15  1  0

+  7 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+41044-12-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 50                          1 V2000

+    2.7907   -0.5912    2.3047 C   0  0  0

+    3.1953   -0.1747    0.9597 N   0  0  0

+    2.3654    0.0421   -0.1085 C   0  0  0

+    4.4852    0.0788    0.5328 C   0  0  0

+    3.0728    0.4052   -1.1526 N   0  0  0

+    0.8986   -0.1096   -0.0881 C   0  0  0

+    4.3863    0.4461   -0.8210 C   0  0  0

+    5.7286    0.0366    1.1475 C   0  0  0

+    0.0614    0.9943   -0.1523 C   0  0  0

+    0.2703   -1.4395   -0.0051 C   0  0  0

+    5.5471    0.7657   -1.5329 C   0  0  0

+    6.8596    0.3555    0.4253 C   0  0  0

+   -1.3381    0.7848   -0.0943 C   0  0  0

+    0.8554   -2.4397   -0.3772 O   0  0  0

+   -0.9850   -1.5056    0.5024 O   0  0  0

+    6.7622    0.7188   -0.9104 C   0  0  0

+   -1.8432   -0.4949    0.2110 C   0  0  0

+   -2.2276    1.8417   -0.3459 C   0  0  0

+   -3.2104   -0.7080    0.2241 C   0  0  0

+   -3.5715    1.6181   -0.3229 C   0  0  0

+   -4.0741    0.3455   -0.0440 C   0  0  0

+   -5.4481    0.1318   -0.0352 N   0  0  0

+   -6.1633   -0.0880   -1.2947 C   0  0  0

+   -6.1805    0.1266    1.2336 C   0  0  0

+   -5.7744   -1.4510   -1.8708 C   0  0  0

+   -6.5563    1.5608    1.6114 C   0  0  0

+    2.0835    0.0958    0.0000 H   0  0  0

+    2.1037   -1.2984    0.0000 H   0  0  0

+    3.4979   -1.2782    0.0000 H   0  0  0

+    5.8471   -0.9422    0.0000 H   0  0  0

+    0.4332    1.9074    0.0000 H   0  0  0

+    5.4339    1.7451    0.0000 H   0  0  0

+    7.7167   -0.1318    0.0000 H   0  0  0

+    7.3773    1.4893    0.0000 H   0  0  0

+   -1.8866    2.7668    0.0000 H   0  0  0

+   -3.5621   -1.6291    0.0000 H   0  0  0

+   -4.1913    2.3849    0.0000 H   0  0  0

+   -6.4466    0.8564    0.0000 H   0  0  0

+   -7.1095   -0.3649    0.0000 H   0  0  0

+   -7.1517   -0.0433    0.0000 H   0  0  0

+   -6.0917   -0.8553    0.0000 H   0  0  0

+   -6.7225   -1.7215    0.0000 H   0  0  0

+   -5.5039   -2.3991    0.0000 H   0  0  0

+   -4.8263   -1.1805    0.0000 H   0  0  0

+   -5.6026    1.8107    0.0000 H   0  0  0

+   -6.8062    2.5145    0.0000 H   0  0  0

+   -7.5100    1.3109    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  2  0

+  8  4  1  0

+  9  6  2  0

+ 10  6  1  0

+ 11  7  1  0

+ 12  8  2  0

+ 13  9  1  0

+ 14 10  2  0

+ 15 10  1  0

+ 16 11  2  0

+ 17 13  2  0

+ 18 13  1  0

+ 19 17  1  0

+ 20 18  2  0

+ 21 19  2  0

+ 22 21  1  0

+ 23 22  1  0

+ 24 22  1  0

+ 25 23  1  0

+ 26 24  1  0

+  5  7  1  0

+ 12 16  1  0

+ 15 17  1  0

+ 20 21  1  0

+  1 27  1  0

+  1 28  1  0

+  1 29  1  0

+  8 30  1  0

+  9 31  1  0

+ 11 32  1  0

+ 12 33  1  0

+ 16 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 20 37  1  0

+ 23 38  1  0

+ 23 39  1  0

+ 24 40  1  0

+ 24 41  1  0

+ 25 42  1  0

+ 25 43  1  0

+ 25 44  1  0

+ 26 45  1  0

+ 26 46  1  0

+ 26 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+19600-63-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -2.5097   -0.0312   -0.5639 C   0  0  0

+   -3.7217   -0.7285    0.0573 C   0  0  0

+   -3.4032    0.6380    0.3283 O   0  0  0

+   -1.2438   -0.4386    0.1925 C   0  0  0

+   -0.0319    0.2587   -0.4287 C   0  0  0

+    1.2341   -0.1487    0.3278 C   0  0  0

+    2.4460    0.5486   -0.2934 C   0  0  0

+    3.6930    0.1473    0.4517 C   0  0  0

+    4.6677   -0.4577   -0.1806 C   0  0  0

+   -2.0517    0.8549    0.0000 H   0  0  0

+   -4.7189   -0.7498    0.0000 H   0  0  0

+   -3.4540   -1.6894    0.0000 H   0  0  0

+   -1.7712   -1.2852    0.0000 H   0  0  0

+   -0.5509   -1.1561    0.0000 H   0  0  0

+    0.4955    1.1053    0.0000 H   0  0  0

+   -0.7248    0.9762    0.0000 H   0  0  0

+    0.7067   -0.9953    0.0000 H   0  0  0

+    1.9270   -0.8662    0.0000 H   0  0  0

+    2.9734    1.3952    0.0000 H   0  0  0

+    1.7531    1.2661    0.0000 H   0  0  0

+    4.1119    1.0525    0.0000 H   0  0  0

+    4.6359   -1.4546    0.0000 H   0  0  0

+    5.5470    0.0132    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  6  7  1  0

+  7  8  1  0

+  8  9  2  0

+  2  3  1  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+  9 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102-28-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.1133    0.5706   -0.2925 C   0  0  0

+    0.5548   -0.6413   -0.3936 C   0  0  0

+    0.5784    1.7138    0.0872 C   0  0  0

+   -1.4811    0.6423   -0.5783 N   0  0  0

+    1.9125   -0.7071   -0.1148 C   0  0  0

+    1.9305    1.6453    0.3641 C   0  0  0

+   -2.3469   -0.1669    0.0636 C   0  0  0

+    2.5987    0.4405    0.2645 C   0  0  0

+    2.5887   -1.9251   -0.2149 N   0  0  0

+   -3.8007   -0.1813   -0.3333 C   0  0  0

+   -1.9561   -0.8836    0.9607 O   0  0  0

+    0.0153   -1.5063    0.0000 H   0  0  0

+    0.1004    2.6143    0.0000 H   0  0  0

+   -1.8303    1.6001    0.0000 H   0  0  0

+    2.4699    2.5104    0.0000 H   0  0  0

+    3.6180    0.4239    0.0000 H   0  0  0

+    2.0642   -2.7993    0.0000 H   0  0  0

+    3.6080   -1.9422    0.0000 H   0  0  0

+   -3.8108    0.8381    0.0000 H   0  0  0

+   -4.8201   -0.1914    0.0000 H   0  0  0

+   -3.7906   -1.2007    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  7 10  1  0

+  7 11  2  0

+  6  8  2  0

+  2 12  1  0

+  3 13  1  0

+  4 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+15481-70-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 21                          1 V2000

+   -6.1745   -0.6863   -0.1693 C   0  0  0

+   -7.0517    0.3092   -0.5766 C   0  0  0

+   -5.0148   -0.3481    0.5133 C   0  0  0

+   -6.4841   -2.1318   -0.4622 C   0  0  0

+   -6.7661    1.6406   -0.2998 C   0  0  0

+   -8.2200   -0.0269   -1.2643 N   0  0  0

+   -4.7352    0.9857    0.7869 C   0  0  0

+   -4.1296   -1.3467    0.9254 N   0  0  0

+   -5.6104    1.9740    0.3801 C   0  0  0

+    5.2234   -0.1740    0.4903 Cl  0  0  0

+   13.8310    0.1263   -0.4147 Cl  0  0  0

+   -7.4572   -1.9234    0.0000 H   0  0  0

+   -6.6925   -3.1049    0.0000 H   0  0  0

+   -5.5110   -2.3402    0.0000 H   0  0  0

+   -7.4938    2.3194    0.0000 H   0  0  0

+   -8.9364    0.6638    0.0000 H   0  0  0

+   -8.4599   -0.9927    0.0000 H   0  0  0

+   -3.7733    1.2406    0.0000 H   0  0  0

+   -4.4445   -2.2907    0.0000 H   0  0  0

+   -3.1546   -1.1474    0.0000 H   0  0  0

+   -5.3329    2.9297    0.0000 H   0  0  0

+    6.2185   -0.1740    0.0000 H   0  0  0

+   14.8261    0.1263    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  7  9  2  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4350-09-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -1.1439    0.3033    0.2430 C   0  0  0

+   -2.0461    1.3150   -0.1306 C   0  0  0

+    0.1539    0.9606    0.4154 C   0  0  0

+   -1.5865   -1.0156    0.3681 C   0  0  0

+   -1.3352    2.4957   -0.1779 N   0  0  0

+   -3.3780    0.9920   -0.3686 C   0  0  0

+   -0.0275    2.2640    0.1503 C   0  0  0

+    1.4476    0.2989    0.8148 C   0  0  0

+   -2.9112   -1.3164    0.1230 C   0  0  0

+   -3.8043   -0.3106   -0.2380 C   0  0  0

+    2.3032    0.0586   -0.4306 C   0  0  0

+   -3.3479   -2.5987    0.2431 O   0  0  0

+    3.6750   -0.4070   -0.0154 C   0  0  0

+    1.6704   -0.9685   -1.2687 N   0  0  0

+    4.6494    0.4892    0.2063 O   0  0  0

+    3.8978   -1.5870    0.1180 O   0  0  0

+   -0.9046   -1.7697    0.0000 H   0  0  0

+   -1.7560    3.4212    0.0000 H   0  0  0

+   -4.0682    1.7385    0.0000 H   0  0  0

+    0.7046    2.9694    0.0000 H   0  0  0

+    0.6326   -0.3088    0.0000 H   0  0  0

+    1.6331   -0.7007    0.0000 H   0  0  0

+   -4.7997   -0.5175    0.0000 H   0  0  0

+    2.6041    1.0297    0.0000 H   0  0  0

+   -3.6756   -3.5611    0.0000 H   0  0  0

+    0.6542   -0.9395    0.0000 H   0  0  0

+    2.1534   -1.8631    0.0000 H   0  0  0

+    5.3977    1.1774    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  6 10  2  0

+  8 11  1  0

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+ 11 13  1  0

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+  5  7  1  0

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+  7 20  1  0

+  8 21  1  0

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+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13345-23-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 37                          1 V2000

+   -0.0122   -0.4025   -0.0019 C   0  0  0

+   -1.4149   -0.3021   -0.0015 C   0  0  0

+    0.7722    0.7647   -0.0005 C   0  0  0

+    0.6214   -1.7218    0.0025 C   0  0  0

+   -2.0192    0.9753   -0.0003 C   0  0  0

+   -2.2097   -1.4707   -0.0020 C   0  0  0

+    2.2273    0.6250   -0.0008 C   0  0  0

+    0.1469    2.0252    0.0008 C   0  0  0

+    2.0030   -1.8204    0.0017 C   0  0  0

+   -0.2296   -2.9121    0.0070 C   0  0  0

+   -1.2065    2.1291    0.0010 C   0  0  0

+   -3.4219    1.0634    0.0000 C   0  0  0

+   -1.5746   -2.7858   -0.0023 C   0  0  0

+   -3.6009   -1.3425   -0.0017 C   0  0  0

+    2.8068   -0.6687   -0.0025 C   0  0  0

+    3.0560    1.7535    0.0010 C   0  0  0

+   -4.1866   -0.0914   -0.0009 C   0  0  0

+   -4.0265    2.2788    0.0017 O   0  0  0

+    4.2110   -0.7868   -0.0023 C   0  0  0

+    4.4106    1.6007    0.0011 C   0  0  0

+    4.9851    0.3320   -0.0006 C   0  0  0

+    0.7364    2.8991    0.0000 H   0  0  0

+    2.4568   -2.7718    0.0000 H   0  0  0

+    0.2081   -3.8710    0.0000 H   0  0  0

+   -1.6557    3.0827    0.0000 H   0  0  0

+   -2.1761   -3.6514    0.0000 H   0  0  0

+   -4.2068   -2.2050    0.0000 H   0  0  0

+    2.6334    2.7192    0.0000 H   0  0  0

+   -5.2379   -0.0140    0.0000 H   0  0  0

+   -4.4960    3.2226    0.0000 H   0  0  0

+    4.6608   -1.7401    0.0000 H   0  0  0

+    5.0307    2.4531    0.0000 H   0  0  0

+    6.0349    0.2372    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+133-18-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+    2.7401   -0.1478    0.1857 C   0  0  0

+    1.3494    0.1606    0.5602 C   0  0  0

+    3.6346    0.8888   -0.1254 C   0  0  0

+    3.1797   -1.4743    0.1434 C   0  0  0

+    0.3309   -0.3005   -0.1923 O   0  0  0

+    1.1204    0.8308    1.5477 O   0  0  0

+    4.9441    0.5843   -0.4767 C   0  0  0

+    3.2128    2.2108   -0.0827 N   0  0  0

+    4.4815   -1.7557   -0.2071 C   0  0  0

+   -1.0401    0.0035    0.1769 C   0  0  0

+    5.3606   -0.7301   -0.5188 C   0  0  0

+   -1.9941   -0.6340   -0.8352 C   0  0  0

+   -3.4170   -0.3184   -0.4521 C   0  0  0

+   -4.0282    0.8205   -0.9416 C   0  0  0

+   -4.1130   -1.1712    0.3846 C   0  0  0

+   -5.3336    1.1100   -0.5900 C   0  0  0

+   -5.4180   -0.8818    0.7360 C   0  0  0

+   -6.0274    0.2605    0.2509 C   0  0  0

+    2.5096   -2.2204    0.0000 H   0  0  0

+    5.6249    1.3207    0.0000 H   0  0  0

+    3.8878    2.9525    0.0000 H   0  0  0

+    2.2330    2.4245    0.0000 H   0  0  0

+    4.8014   -2.7062    0.0000 H   0  0  0

+   -0.5835    0.8964    0.0000 H   0  0  0

+   -1.7893    0.6702    0.0000 H   0  0  0

+    6.3433   -0.9302    0.0000 H   0  0  0

+   -2.4507   -1.5268    0.0000 H   0  0  0

+   -1.2450   -1.3007    0.0000 H   0  0  0

+   -3.4227    1.6199    0.0000 H   0  0  0

+   -3.7842   -2.1186    0.0000 H   0  0  0

+   -5.6622    2.0575    0.0000 H   0  0  0

+   -6.0245   -1.6805    0.0000 H   0  0  0

+   -7.0255    0.3580    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2531-84-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.4061   -0.3549    0.0013 C   0  0  0

+   -1.0591   -0.3841    0.0010 C   0  0  0

+    1.0600    0.8981    0.0004 C   0  0  0

+    1.1610   -1.5293   -0.0033 C   0  0  0

+   -1.7624    0.8418   -0.0001 C   0  0  0

+   -1.7667   -1.5877    0.0014 C   0  0  0

+    2.4616    0.9376    0.0007 C   0  0  0

+    0.2988    2.0898   -0.0011 C   0  0  0

+    2.5249   -1.4572   -0.0028 C   0  0  0

+   -1.0494    2.0629   -0.0014 C   0  0  0

+   -3.1645    0.8254   -0.0004 C   0  0  0

+   -3.1323   -1.5700    0.0006 C   0  0  0

+    3.1717   -0.2269    0.0018 C   0  0  0

+   -3.8276   -0.3665    0.0004 C   0  0  0

+    4.6779   -0.1791    0.0015 C   0  0  0

+    0.6836   -2.4613    0.0000 H   0  0  0

+   -1.2526   -2.5000    0.0000 H   0  0  0

+    2.9613    1.8578    0.0000 H   0  0  0

+    0.7927    3.0131    0.0000 H   0  0  0

+    3.0898   -2.3389    0.0000 H   0  0  0

+   -1.5798    2.9658    0.0000 H   0  0  0

+   -3.7005    1.7249    0.0000 H   0  0  0

+   -3.6616   -2.4735    0.0000 H   0  0  0

+   -4.8747   -0.3750    0.0000 H   0  0  0

+    4.7111   -1.2257    0.0000 H   0  0  0

+    5.7245   -0.1459    0.0000 H   0  0  0

+    4.6447    0.8675    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 11 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+28166-06-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.9946   -0.2319   -0.0034 C   0  0  0

+   -0.1355   -0.9825   -0.0036 C   0  0  0

+    0.9300    1.1637   -0.0009 C   0  0  0

+    2.3147   -0.9011    0.0003 N   0  3  0

+   -1.4458   -0.3019   -0.0011 C   0  0  0

+   -0.2886    1.8477    0.0016 C   0  0  0

+    2.0798    1.8730   -0.0004 F   0  0  0

+    2.3810   -2.1173    0.0032 O   0  0  0

+    3.5006   -0.1274    0.0006 O   0  5  0

+   -1.4662    1.1746    0.0016 C   0  0  0

+   -2.5580   -0.9881   -0.0016 N   0  0  0

+   -3.5474   -0.4547    0.0003 N   0  3  0

+   -4.5368    0.0786    0.0023 N   0  5  0

+   -0.0810   -1.9985    0.0000 H   0  0  0

+   -0.2926    2.8652    0.0000 H   0  0  0

+   -2.3498    1.6792    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 12  2  0

+ 12 13  2  0

+  6 10  2  0

+  2 14  1  0

+  6 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+126983-61-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.6824    0.4776    0.0034 C   0  0  0

+   -1.4459   -0.7115    0.0025 C   0  0  0

+    0.7123    0.3555    0.0021 C   0  0  0

+   -1.5413    1.5471    0.0002 N   0  0  0

+   -2.8553   -0.2939    0.0041 C   0  0  0

+   -0.7945   -1.9405    0.0000 C   0  0  0

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+   -2.8496    1.1141   -0.0030 C   0  0  0

+   -4.0718   -0.9682    0.0037 C   0  0  0

+    0.5202   -2.0100   -0.0015 N   0  0  0

+   -1.6053   -3.2108   -0.0004 C   0  0  0

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+    3.0401    1.3937    0.0005 C   0  0  0

+    1.0879    2.6605    0.0039 O   0  0  0

+   -4.0774    1.7729   -0.0069 C   0  0  0

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+    3.2803   -2.1490   -0.0028 O   0  0  0

+   -5.2363    1.0267   -0.0094 C   0  0  0

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+    5.4814    1.3780   -0.0006 C   0  0  0

+   -1.2457    2.5476    0.0000 H   0  0  0

+   -4.0874   -2.0113    0.0000 H   0  0  0

+   -2.4847   -2.6495    0.0000 H   0  0  0

+   -2.1666   -4.0902    0.0000 H   0  0  0

+   -0.7259   -3.7721    0.0000 H   0  0  0

+    3.6489    2.2409    0.0000 H   0  0  0

+   -4.1189    2.8153    0.0000 H   0  0  0

+   -6.1580    1.5153    0.0000 H   0  0  0

+    6.4502    0.9912    0.0000 H   0  0  0

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+    4.5126    1.7648    0.0000 H   0  0  0

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+ 14 28  1  0

+ 16 29  1  0

+ 20 30  1  0

+ 22 31  1  0

+ 22 32  1  0

+ 22 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91423-46-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 39                          1 V2000

+    2.8344   -0.2810   -0.0428 C   0  0  0

+    1.6739    0.3164    0.2819 C   0  0  0

+    4.0089    0.2673    0.3443 O   0  0  0

+    0.4461   -0.2568   -0.1228 C   0  0  0

+    5.0447   -0.5871   -0.1450 C   0  0  0

+   -0.7263    0.3468    0.2054 C   0  0  0

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+   -4.3457   -0.1903   -0.2720 C   0  0  0

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+  -10.0880   -0.5240    0.7637 C   0  0  0

+    2.8149   -1.2878    0.0000 H   0  0  0

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+   -3.1032    1.3875    0.0000 H   0  0  0

+    9.7181   -0.0203    0.0000 H   0  0  0

+   -4.3652   -1.1971    0.0000 H   0  0  0

+   -5.4969    1.4192    0.0000 H   0  0  0

+   -6.8046   -1.1867    0.0000 H   0  0  0

+   -7.9181    1.4201    0.0000 H   0  0  0

+   -9.3779   -1.1958    0.0000 H   0  0  0

+   -8.4339   -0.7929    0.0000 H   0  0  0

+  -10.4522    0.4149    0.0000 H   0  0  0

+  -11.0269   -0.8882    0.0000 H   0  0  0

+   -9.7238   -1.4629    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 17 37  1  0

+ 18 38  1  0

+ 18 39  1  0

+ 18 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+81424-67-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    0.5113   -0.3646    0.3335 N   0  0  0

+   -0.5868   -0.1308    0.8057 O   0  0  0

+    1.3549    0.6490    0.0552 C   0  0  0

+    0.8850   -1.6373    0.0944 C   0  0  0

+   -1.6380    0.0741   -0.0066 C   0  0  0

+    1.0461    1.9055    0.4325 N   0  0  0

+    2.3942    0.4299   -0.5361 O   0  0  0

+    0.6950   -2.6904    1.1555 C   0  0  0

+    1.3743   -1.9350   -0.9747 O   0  0  0

+   -2.8531    0.3327    0.5160 N   0  0  0

+   -1.4926    0.0261   -1.2124 O   0  0  0

+    1.9631    3.0073    0.1300 C   0  0  0

+   -3.9987    0.5561   -0.3694 C   0  0  0

+    0.2093    2.0984    0.0000 H   0  0  0

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+  1  2  1  0

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+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+ 10 13  1  0

+  6 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+ 10 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+709-49-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.2284   -2.0242   -0.0014 N   0  3  0

+   -0.3523   -3.0949    0.0031 O   0  5  0

+    1.4459   -1.9918   -0.0092 O   0  0  0

+   -0.5456   -0.7625   -0.0034 C   0  0  0

+   -1.9271   -0.7993   -0.0002 C   0  0  0

+    0.1138    0.4533   -0.0028 C   0  0  0

+   -2.6501    0.3792   -0.0022 C   0  0  0

+    2.2080    0.5095    0.0019 I   0  0  0

+   -0.6096    1.6318   -0.0047 C   0  0  0

+   -4.1298    0.3396    0.0017 N   0  3  0

+   -1.9915    1.5944   -0.0073 C   0  0  0

+   -4.7669    1.3777    0.0000 O   0  0  0

+   -4.7103   -0.7312    0.0066 O   0  5  0

+   -2.4214   -1.7107    0.0000 H   0  0  0

+   -0.1156    2.5434    0.0000 H   0  0  0

+   -2.5340    2.4780    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  6  1  0

+  9  6  2  0

+ 10  7  1  0

+ 11  7  2  0

+ 12 10  2  0

+ 13 10  1  0

+  9 11  1  0

+  5 14  1  0

+  9 15  1  0

+ 11 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+316-14-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.2890   -0.2781   -0.0021 C   0  0  0

+   -1.7174   -0.6251   -0.0016 C   0  0  0

+    0.0890    1.1362   -0.0005 C   0  0  0

+    0.6829   -1.2650    0.0016 C   0  0  0

+   -2.6780    0.4081    0.0005 C   0  0  0

+   -2.1322   -1.9579   -0.0027 C   0  0  0

+    1.4311    1.5001   -0.0014 C   0  0  0

+   -0.9591    2.1551    0.0016 C   0  0  0

+    2.0336   -0.9049    0.0015 C   0  0  0

+   -2.2597    1.8060    0.0016 C   0  0  0

+   -4.0400    0.0750    0.0011 C   0  0  0

+   -3.4768   -2.2528   -0.0017 C   0  0  0

+    2.4155    0.5094   -0.0038 C   0  0  0

+   -0.5796    3.6135    0.0038 C   0  0  0

+    3.0490   -1.8820    0.0061 C   0  0  0

+   -4.4219   -1.2348   -0.0005 C   0  0  0

+    3.7857    0.8415   -0.0043 C   0  0  0

+    4.3516   -1.4950    0.0066 C   0  0  0

+    4.7154   -0.1493   -0.0062 C   0  0  0

+    0.4072   -2.2760    0.0000 H   0  0  0

+   -1.4237   -2.7300    0.0000 H   0  0  0

+    1.7024    2.5123    0.0000 H   0  0  0

+   -2.9901    2.5575    0.0000 H   0  0  0

+   -4.7646    0.8321    0.0000 H   0  0  0

+   -3.7898   -3.2529    0.0000 H   0  0  0

+    0.4346    3.3496    0.0000 H   0  0  0

+   -0.3157    4.6277    0.0000 H   0  0  0

+   -1.5938    3.8774    0.0000 H   0  0  0

+    2.8012   -2.9002    0.0000 H   0  0  0

+   -5.4417   -1.4760    0.0000 H   0  0  0

+    4.0851    1.8458    0.0000 H   0  0  0

+    5.1017   -2.2268    0.0000 H   0  0  0

+    5.7321    0.1047    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  2  0

+  8 14  1  0

+  9 15  1  0

+ 11 16  2  0

+ 13 17  1  0

+ 15 18  2  0

+ 17 19  2  0

+  8 10  1  0

+  9 13  1  0

+ 12 16  1  0

+ 18 19  1  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96-09-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+    1.6128    0.4206   -0.5664 C   0  0  0

+    0.1501    0.1925   -0.2848 C   0  0  0

+    2.3724    0.5507    0.7553 C   0  0  0

+    2.3772   -0.6533   -0.0145 O   0  0  0

+   -0.7069    1.2703   -0.1650 C   0  0  0

+   -0.3358   -1.0950   -0.1518 C   0  0  0

+   -2.0488    1.0611    0.0934 C   0  0  0

+   -1.6774   -1.3041    0.1065 C   0  0  0

+   -2.5335   -0.2258    0.2320 C   0  0  0

+    1.4473    1.4321    0.0000 H   0  0  0

+    3.3956    0.6113    0.0000 H   0  0  0

+    2.2554    1.5690    0.0000 H   0  0  0

+   -0.3342    2.2251    0.0000 H   0  0  0

+    0.3105   -1.8905    0.0000 H   0  0  0

+   -2.6954    1.8564    0.0000 H   0  0  0

+   -2.0505   -2.2588    0.0000 H   0  0  0

+   -3.5461   -0.3845    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  5  7  1  0

+  6  8  2  0

+  7  9  2  0

+  3  4  1  0

+  8  9  1  0

+  1 10  1  0

+  3 11  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+74367-78-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.7741    1.1956   -0.1043 C   0  0  0

+   -1.4434   -0.0034    0.0561 C   0  0  0

+    0.5697    1.1991   -0.4276 C   0  0  0

+   -1.4980    2.4756    0.0643 N   0  3  0

+   -0.7688   -1.1987   -0.1070 C   0  0  0

+    1.2446    0.0035   -0.5907 C   0  0  0

+   -0.9083    3.5320   -0.0769 O   0  0  0

+   -2.6834    2.4726    0.3443 O   0  5  0

+    0.5754   -1.1952   -0.4304 C   0  0  0

+   -1.4855   -2.4824    0.0642 N   0  3  0

+    2.7099    0.0072   -0.9428 C   0  0  0

+   -0.8910   -3.5357   -0.0795 O   0  0  0

+   -2.6698   -2.4854    0.3488 O   0  5  0

+    3.6913    0.0074    0.5697 Cl  0  0  0

+   -2.4622   -0.0058    0.0000 H   0  0  0

+    1.0822    2.0796    0.0000 H   0  0  0

+    1.0923   -2.0731    0.0000 H   0  0  0

+    3.2184    0.8900    0.0000 H   0  0  0

+    2.1990    0.8886    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  5 10  1  0

+  6 11  1  0

+ 10 12  2  0

+ 10 13  1  0

+ 11 14  1  0

+  6  9  2  0

+  2 15  1  0

+  3 16  1  0

+  9 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1013-96-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.4840   -0.6339   -0.0089 C   0  0  0

+   -1.6580    0.1255   -0.0295 C   0  0  0

+    0.8279    0.0327    0.0128 C   0  0  0

+   -0.5631   -2.0304   -0.0032 C   0  0  0

+   -2.8835   -0.5066   -0.0493 C   0  0  0

+   -1.5855    1.6039   -0.0296 N   0  3  0

+    1.9584   -0.7034    0.0327 C   0  0  0

+   -1.7959   -2.6474   -0.0179 C   0  0  0

+   -2.9533   -1.8887   -0.0489 C   0  0  0

+   -2.2782    2.2477    0.7380 O   0  0  0

+   -0.8330    2.1767   -0.7972 O   0  5  0

+    3.2619   -0.0411    0.0543 C   0  0  0

+    4.3923   -0.7771    0.0741 O   0  0  0

+    3.3270    1.1734    0.0544 O   0  0  0

+    0.8833    1.0673    0.0000 H   0  0  0

+    0.3026   -2.5996    0.0000 H   0  0  0

+   -3.7543    0.0547    0.0000 H   0  0  0

+    1.9030   -1.7380    0.0000 H   0  0  0

+   -1.8561   -3.6817    0.0000 H   0  0  0

+   -3.8770   -2.3579    0.0000 H   0  0  0

+    5.2605   -1.3424    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  6 11  1  0

+  7 12  1  0

+ 12 13  1  0

+ 12 14  2  0

+  8  9  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 13 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16430-32-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+   -0.0663    0.0011   -0.4040 C   0  0  0

+    0.6079   -1.2049   -0.2227 C   0  0  0

+    0.6142    1.2038   -0.2223 C   0  0  0

+   -1.5204    0.0049   -0.8000 C   0  0  0

+    2.0246   -1.2085    0.1568 C   0  0  0

+   -0.0503   -2.4414   -0.3979 C   0  0  0

+    2.0307    1.2001    0.1572 C   0  0  0

+   -0.0376    2.4436   -0.3971 C   0  0  0

+   -2.3471    0.0035    0.3936 O   0  0  0

+    2.7051   -0.0062    0.3385 C   0  0  0

+    2.6765   -2.4483    0.3326 C   0  0  0

+    0.6363   -3.5976   -0.2129 C   0  0  0

+    2.6890    2.4362    0.3334 C   0  0  0

+    0.6549    3.5964   -0.2117 C   0  0  0

+   -3.6849    0.0063    0.2835 C   0  0  0

+    1.9841   -3.6011    0.1482 C   0  0  0

+    2.0026    3.5928    0.1493 C   0  0  0

+   -4.5429    0.0049    1.5224 C   0  0  0

+   -4.2011    0.0100   -0.8089 O   0  0  0

+   -1.0013    0.9016    0.0000 H   0  0  0

+   -2.0387    0.9021    0.0000 H   0  0  0

+   -1.0862   -2.4656    0.0000 H   0  0  0

+   -1.0733    2.4731    0.0000 H   0  0  0

+    3.7412   -0.0089    0.0000 H   0  0  0

+    3.7122   -2.4777    0.0000 H   0  0  0

+    0.1226   -4.4974    0.0000 H   0  0  0

+    3.7249    2.4602    0.0000 H   0  0  0

+    0.1458    4.4989    0.0000 H   0  0  0

+    2.4932   -4.5035    0.0000 H   0  0  0

+    2.5165    4.4925    0.0000 H   0  0  0

+   -4.5446    1.0410    0.0000 H   0  0  0

+   -5.5790    0.0032    0.0000 H   0  0  0

+   -4.5412   -1.0312    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 11 16  2  0

+ 13 17  2  0

+ 15 18  1  0

+ 15 19  2  0

+  7 10  1  0

+ 12 16  1  0

+ 14 17  1  0

+  4 20  1  0

+  4 21  1  0

+  6 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2851-80-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -4.9450    0.3452   -0.0011 C   0  0  0

+   -3.4653    0.0594   -0.0015 C   0  0  0

+   -2.5597    1.1053   -0.0003 C   0  0  0

+   -3.0144   -1.2485    0.0027 C   0  0  0

+   -1.2054    0.8458   -0.0002 C   0  0  0

+   -1.6617   -1.5173    0.0028 C   0  0  0

+   -0.7419   -0.4668   -0.0014 C   0  0  0

+    0.0000    1.7537    0.0009 C   0  0  0

+    0.7420   -0.4669   -0.0010 C   0  0  0

+    1.2056    0.8461    0.0003 C   0  0  0

+    1.6614   -1.5171   -0.0018 C   0  0  0

+    2.5595    1.1055    0.0009 C   0  0  0

+    3.0146   -1.2483   -0.0012 C   0  0  0

+    3.4653    0.0592    0.0001 C   0  0  0

+    4.9450    0.3449    0.0008 C   0  0  0

+   -4.7470    1.3703    0.0000 H   0  0  0

+   -5.9701    0.5432    0.0000 H   0  0  0

+   -5.1430   -0.6799    0.0000 H   0  0  0

+   -2.9019    2.0917    0.0000 H   0  0  0

+   -3.7008   -2.0351    0.0000 H   0  0  0

+   -1.3256   -2.5058    0.0000 H   0  0  0

+    0.7029    2.5256    0.0000 H   0  0  0

+   -0.7031    2.5255    0.0000 H   0  0  0

+    1.3253   -2.5055    0.0000 H   0  0  0

+    2.9017    2.0918    0.0000 H   0  0  0

+    3.7010   -2.0349    0.0000 H   0  0  0

+    5.1429   -0.6802    0.0000 H   0  0  0

+    5.9701    0.5428    0.0000 H   0  0  0

+    4.7471    1.3700    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  4  2  0

+  7  5  2  0

+  8  5  1  0

+  9  7  1  0

+ 10  8  1  0

+ 11  9  2  0

+ 12 10  2  0

+ 13 11  1  0

+ 14 12  1  0

+ 15 14  1  0

+  6  7  1  0

+  9 10  1  0

+ 13 14  2  0

+  1 16  1  0

+  1 17  1  0

+  1 18  1  0

+  3 19  1  0

+  4 20  1  0

+  6 21  1  0

+  8 22  1  0

+  8 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+542-75-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    0.0435   -0.3479   -0.4059 C   0  0  0

+   -1.2852   -0.9495   -0.0272 C   0  0  0

+    1.0655   -0.4487    0.4101 C   0  0  0

+   -2.5365    0.3472    0.0339 Cl  0  0  0

+    2.5962    0.2443   -0.0261 Cl  0  0  0

+   -0.1480    0.8135    0.0000 H   0  0  0

+   -2.2198   -1.6651    0.0000 H   0  0  0

+   -0.6807   -1.9595    0.0000 H   0  0  0

+    1.2570   -1.6101    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  1  0

+  3  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1516-21-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.3111   -0.2615    0.0022 C   0  0  0

+   -0.5955   -1.4794    0.0011 C   0  0  0

+   -0.6054    0.9625    0.0022 C   0  0  0

+   -2.6439   -0.2670   -0.0022 N   0  0  0

+    0.7664   -1.4638   -0.0001 C   0  0  0

+    0.7562    0.9582    0.0011 C   0  0  0

+   -3.2573    0.7852   -0.0012 O   0  0  0

+    1.4547   -0.2501    0.0000 C   0  0  0

+    2.8089   -0.2445   -0.0012 O   0  0  0

+    3.2162    1.1252   -0.0009 C   0  0  0

+   -1.1039   -2.3797    0.0000 H   0  0  0

+   -1.1212    1.8586    0.0000 H   0  0  0

+    1.2919   -2.3543    0.0000 H   0  0  0

+    1.2744    1.8530    0.0000 H   0  0  0

+    4.2073    0.8305    0.0000 H   0  0  0

+    3.5109    2.1163    0.0000 H   0  0  0

+    2.2251    1.4199    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  5  8  2  0

+  8  9  1  0

+  9 10  1  0

+  6  8  1  0

+  2 11  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2185-92-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -1.4749   -0.5413   -0.0517 C   0  0  0

+   -2.5903    0.4359   -0.0365 C   0  0  0

+   -0.8175   -0.8708    1.1321 C   0  0  0

+   -1.0838   -1.1380   -1.2493 C   0  0  0

+   -3.9057   -0.0012    0.1609 C   0  0  0

+   -2.3338    1.7930   -0.2127 C   0  0  0

+    0.2201   -1.7810    1.1119 C   0  0  0

+   -0.0452   -2.0465   -1.2575 C   0  0  0

+   -4.9423    0.9209    0.1740 C   0  0  0

+   -4.1729   -1.3577    0.3441 N   0  0  0

+   -3.3754    2.6990   -0.1973 C   0  0  0

+    0.6076   -2.3655   -0.0802 C   0  0  0

+   -4.6753    2.2644   -0.0073 C   0  0  0

+    9.9211    0.7504    0.0381 Cl  0  0  0

+   -0.2396   -0.0121    0.0000 H   0  0  0

+   -1.8646   -1.8175    0.0000 H   0  0  0

+   -1.3560    2.1324    0.0000 H   0  0  0

+    0.9996   -1.1000    0.0000 H   0  0  0

+   -0.6181   -2.9085    0.0000 H   0  0  0

+   -5.9236    0.5916    0.0000 H   0  0  0

+   -5.1524   -1.6922    0.0000 H   0  0  0

+   -3.3934   -2.0387    0.0000 H   0  0  0

+   -3.1732    3.7141    0.0000 H   0  0  0

+    1.3858   -3.0480    0.0000 H   0  0  0

+   -5.4520    2.9486    0.0000 H   0  0  0

+   10.9561    0.7504    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  6 11  1  0

+  7 12  2  0

+  9 13  1  0

+  8 12  1  0

+ 11 13  2  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+628-94-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+    3.1335    0.0362   -0.0013 C   0  0  0

+    1.7877    0.7144   -0.0001 C   0  0  0

+    4.2606    0.7753   -0.0006 N   0  0  0

+    3.2024   -1.1746    0.0023 O   0  0  0

+    0.6832   -0.3443   -0.0012 C   0  0  0

+   -0.6832    0.3443    0.0000 C   0  0  0

+   -1.7877   -0.7144   -0.0011 C   0  0  0

+   -3.1335   -0.0362    0.0000 C   0  0  0

+   -4.2606   -0.7753   -0.0006 N   0  0  0

+   -3.2024    1.1746    0.0016 O   0  0  0

+    2.4072    1.6598    0.0000 H   0  0  0

+    0.9184    1.4367    0.0000 H   0  0  0

+    5.2700    0.2667    0.0000 H   0  0  0

+    4.1964    1.9037    0.0000 H   0  0  0

+    0.0637   -1.2897    0.0000 H   0  0  0

+    1.5525   -1.0666    0.0000 H   0  0  0

+   -0.0637    1.2897    0.0000 H   0  0  0

+   -1.5525    1.0666    0.0000 H   0  0  0

+   -2.4072   -1.6598    0.0000 H   0  0  0

+   -0.9184   -1.4367    0.0000 H   0  0  0

+   -5.2700   -0.2667    0.0000 H   0  0  0

+   -4.1964   -1.9037    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  5  6  1  0

+  6  7  1  0

+  7  8  1  0

+  8  9  1  0

+  8 10  2  0

+  2 11  1  0

+  2 12  1  0

+  3 13  1  0

+  3 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  9 21  1  0

+  9 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+65-45-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.1454   -0.2962   -0.0175 C   0  0  0

+    0.5346    0.9282    0.0288 C   0  0  0

+    0.5815   -1.4886   -0.0604 C   0  0  0

+   -1.6205   -0.3263   -0.0147 C   0  0  0

+    1.9216    0.9443    0.0315 C   0  0  0

+   -0.1604    2.0924    0.0702 O   0  0  0

+    1.9589   -1.4539   -0.0570 C   0  0  0

+   -2.2998   -0.1717   -1.1685 N   0  0  0

+   -2.2233   -0.4904    1.0284 O   0  0  0

+    2.6276   -0.2414   -0.0112 C   0  0  0

+    0.0853   -2.3989    0.0000 H   0  0  0

+    2.4287    1.8486    0.0000 H   0  0  0

+   -0.6918    2.9826    0.0000 H   0  0  0

+    2.4972   -2.3399    0.0000 H   0  0  0

+   -2.6060    0.8188    0.0000 H   0  0  0

+   -3.0045   -0.9321    0.0000 H   0  0  0

+    3.6642   -0.2243    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  5 10  2  0

+  7 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+115453-71-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    2.2213   -0.4292   -0.3163 C   0  0  1

+    0.8774    0.2372   -0.0152 C   0  0  0

+    3.3411    0.5128    0.0440 C   0  0  0

+    2.3448   -1.6614    0.4738 N   0  0  0

+   -0.4704   -0.8967   -0.4489 S   0  0  0

+    3.8165    1.3717   -0.8715 O   0  0  0

+    3.8109    0.4951    1.1570 O   0  0  0

+   -1.8586    0.0972   -0.0131 C   0  0  0

+   -3.0835   -0.3704   -0.1775 C   0  0  0

+   -4.4512    0.6088    0.2519 Cl  0  0  0

+    3.2381   -0.8421    0.0000 H   0  0  0

+    1.4947    1.1446    0.0000 H   0  0  0

+    0.0628    0.9726    0.0000 H   0  0  0

+    1.4538   -2.3022    0.0000 H   0  0  0

+    3.3452   -2.1126    0.0000 H   0  0  0

+    4.3480    2.3319    0.0000 H   0  0  0

+   -1.7181    1.1857    0.0000 H   0  0  0

+   -3.2240   -1.4589    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  5  8  1  0

+  8  9  2  0

+  9 10  1  0

+  1 11  1  0

+  2 12  1  0

+  2 13  1  0

+  4 14  1  0

+  4 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+33448-26-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -2.2802    0.5708    0.0735 C   0  0  0

+   -3.1266   -0.3654    0.6903 C   0  0  0

+   -0.9918    0.2170   -0.3617 C   0  0  0

+   -2.7374    1.8989   -0.1191 C   0  0  0

+   -2.6630   -1.7839    0.8997 C   0  0  0

+   -4.3682    0.0138    1.0988 C   0  0  0

+   -0.4873   -1.1902   -0.1711 C   0  0  0

+   -0.2004    1.1505   -0.9561 C   0  0  0

+   -4.0273    2.2524    0.3113 C   0  0  0

+   -1.8916    2.8358   -0.7372 C   0  0  0

+   -1.6704   -2.1614   -0.2028 C   0  0  0

+   -4.8153    1.3208    0.9148 C   0  0  0

+   -0.6482    2.4576   -1.1410 C   0  0  0

+   -1.1864   -3.5301    0.0218 N   0  0  0

+   -0.8800   -4.0918   -1.3005 C   0  0  0

+   10.8994    0.3365    0.3305 Cl  0  0  0

+   -3.6611   -1.8734    0.0000 H   0  0  0

+   -2.7998   -2.7766    0.0000 H   0  0  0

+   -5.0649   -0.7064    0.0000 H   0  0  0

+    0.0560   -2.0322    0.0000 H   0  0  0

+    0.4112   -0.7466    0.0000 H   0  0  0

+    0.7843    0.9646    0.0000 H   0  0  0

+   -4.3240    3.2095    0.0000 H   0  0  0

+   -2.1595    3.8014    0.0000 H   0  0  0

+   -2.3873   -2.8616    0.0000 H   0  0  0

+   -5.8000    1.5063    0.0000 H   0  0  0

+    0.0479    3.1784    0.0000 H   0  0  0

+   -2.1015   -3.9384    0.0000 H   0  0  0

+   -1.7597   -4.5717    0.0000 H   0  0  0

+   -0.4001   -4.9715    0.0000 H   0  0  0

+   -0.0003   -3.6119    0.0000 H   0  0  0

+   11.9015    0.3365    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  8 13  1  0

+ 11 14  1  0

+ 14 15  1  0

+  7 11  1  0

+  9 12  1  0

+ 10 13  2  0

+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142129-81-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 22                          1 V2000

+   -2.1381    0.7204   -0.1918 C   0  0  2

+   -2.1031   -0.7670    0.1944 C   0  0  2

+   -0.7991    1.4403   -0.3853 C   0  0  1

+   -1.5392    1.5144    0.8346 O   0  0  0

+   -0.7341   -1.4290    0.3790 C   0  0  1

+   -1.4765   -1.5327   -0.8372 O   0  0  0

+    0.4954    0.6980   -0.1846 C   0  0  0

+    0.5296   -0.6334    0.1698 C   0  0  0

+    1.6904    1.3845   -0.3642 C   0  0  0

+    1.6914   -1.2486    0.3361 N   0  0  0

+    2.8827    0.7044   -0.1804 C   0  0  0

+    2.8422   -0.6311    0.1746 C   0  0  0

+   -3.0920    1.0274    0.0000 H   0  0  0

+   -3.0428   -1.1150    0.0000 H   0  0  0

+   -0.4932    2.3946    0.0000 H   0  0  0

+   -0.3902   -2.3702    0.0000 H   0  0  0

+    1.6889    2.3866    0.0000 H   0  0  0

+    3.7567    1.1945    0.0000 H   0  0  0

+    3.6942   -1.1586    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  2  0

+ 10 12  2  0

+  3  4  1  0

+  5  6  1  0

+  7  8  2  0

+ 11 12  1  0

+  1 13  1  0

+  2 14  1  0

+  3 15  1  0

+  5 16  1  0

+  9 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+166664-83-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.9008    0.5442    0.0039 C   0  0  0

+   -0.7517   -0.8645    0.0035 C   0  0  0

+    0.2109    1.3533    0.0028 C   0  0  0

+   -2.2668    0.7884   -0.0001 N   0  0  0

+    0.4532   -1.4187    0.0017 N   0  0  0

+   -1.9965   -1.3885    0.0048 N   0  0  0

+    1.4758    0.7371    0.0013 C   0  0  0

+   -2.8888   -0.4268   -0.0027 C   0  0  0

+   -2.9177    2.1009   -0.0009 C   0  0  0

+    1.5633   -0.6788    0.0002 C   0  0  0

+    2.6572    1.4995   -0.0002 C   0  0  0

+   -4.2501   -0.6150   -0.0066 N   0  0  0

+    2.7684   -1.2631   -0.0019 N   0  0  0

+    3.8527    0.8365   -0.0018 C   0  0  0

+    3.8722   -0.5555   -0.0038 C   0  0  0

+    0.1204    2.3800    0.0000 H   0  0  0

+   -1.9943    2.5588    0.0000 H   0  0  0

+   -3.3756    3.0243    0.0000 H   0  0  0

+   -3.8411    1.6430    0.0000 H   0  0  0

+    2.6228    2.5296    0.0000 H   0  0  0

+   -4.8828    0.1986    0.0000 H   0  0  0

+   -4.6383   -1.5698    0.0000 H   0  0  0

+    4.7371    1.3657    0.0000 H   0  0  0

+    4.7800   -1.0436    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  1  0

+  5 10  2  0

+  7 11  1  0

+  8 12  1  0

+ 10 13  1  0

+ 11 14  2  0

+ 13 15  2  0

+  6  8  2  0

+  7 10  1  0

+ 14 15  1  0

+  3 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+18234-46-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+   -0.6731   -0.5947   -0.0020 C   0  0  0

+   -1.9146    0.2001   -0.0010 C   0  0  0

+    0.5546    0.1077   -0.0009 C   0  0  0

+   -1.0457   -1.9363    0.0016 C   0  0  0

+   -3.0094   -0.7792   -0.0020 C   0  0  0

+   -1.8174    1.5681    0.0005 C   0  0  0

+    0.5287    1.4564    0.0010 C   0  0  0

+    1.8654   -0.6358   -0.0013 C   0  0  0

+   -2.4153   -2.0509    0.0047 C   0  0  0

+   -4.3860   -0.4974   -0.0015 C   0  0  0

+   -0.6152    2.1499    0.0011 O   0  0  0

+    2.9618    0.3162    0.0000 O   0  0  0

+   -4.7703    0.6559   -0.0002 O   0  0  0

+    4.2307   -0.1215    0.0000 C   0  0  0

+    5.3686    0.8665    0.0013 C   0  0  0

+    4.4606   -1.3077   -0.0012 O   0  0  0

+   -0.3796   -2.7406    0.0000 H   0  0  0

+   -2.6819    2.1539    0.0000 H   0  0  0

+    1.4337    1.9775    0.0000 H   0  0  0

+    1.2508   -1.4801    0.0000 H   0  0  0

+    2.6348   -1.3419    0.0000 H   0  0  0

+   -2.9388   -2.9545    0.0000 H   0  0  0

+   -5.0789   -1.2787    0.0000 H   0  0  0

+    6.0533    0.0780    0.0000 H   0  0  0

+    6.1571    1.5512    0.0000 H   0  0  0

+    4.6839    1.6550    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+  8 12  1  0

+ 10 13  2  0

+ 12 14  1  0

+ 14 15  1  0

+ 14 16  2  0

+  5  9  2  0

+  7 11  1  0

+  4 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4812-40-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    0.3430    0.0281   -0.0600 N   0  0  0

+   -0.7113    0.8821    0.1212 C   0  0  0

+    1.4587    0.6833    0.3269 C   0  0  0

+    0.2733   -1.3427   -0.5720 C   0  0  0

+   -0.2040    2.0289    0.6122 C   0  0  0

+   -2.1355    0.5994   -0.1672 N   0  3  0

+    1.1239    1.8792    0.7277 N   0  0  0

+    2.8584    0.1255    0.3006 C   0  0  0

+   -0.0714   -2.2977    0.5727 C   0  0  0

+   -2.6487   -0.4252    0.2456 O   0  0  0

+   -2.7941    1.3913   -0.8173 O   0  5  0

+    3.4626    0.4143   -0.9618 O   0  0  0

+   -0.1394   -3.6348    0.0733 O   0  0  0

+    0.9690   -2.0192    0.0000 H   0  0  0

+    1.1765   -0.9879    0.0000 H   0  0  0

+   -0.6870    2.8705    0.0000 H   0  0  0

+    2.2884   -0.6599    0.0000 H   0  0  0

+    3.4794   -0.6202    0.0000 H   0  0  0

+   -0.7671   -1.6212    0.0000 H   0  0  0

+   -0.9746   -2.6525    0.0000 H   0  0  0

+    4.3381    0.8328    0.0000 H   0  0  0

+   -0.1887   -4.6039    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  6 10  2  0

+  6 11  1  0

+  8 12  1  0

+  9 13  1  0

+  5  7  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+14698-29-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.4013    0.7493    0.1224 C   0  0  0

+   -0.1743   -0.6306   -0.0264 C   0  0  0

+    0.6626    1.6202    0.2374 N   0  0  0

+   -1.7073    1.2248    0.1581 C   0  0  0

+   -1.2504   -1.5130   -0.1413 C   0  0  0

+    1.2151   -1.1184   -0.0574 C   0  0  0

+    1.9383    1.2138    0.2149 C   0  0  0

+    0.3847    3.0503    0.3911 C   0  0  0

+   -2.7694    0.3456    0.0490 C   0  0  0

+   -2.5400   -1.0260   -0.1084 C   0  0  0

+    2.2842   -0.1147    0.0725 C   0  0  0

+    1.4692   -2.3036   -0.1850 O   0  0  0

+    0.3323    3.7108   -0.9880 C   0  0  0

+   -4.1167    0.5607    0.0553 O   0  0  0

+   -3.7460   -1.6608   -0.1974 O   0  0  0

+    3.6963   -0.5206    0.0515 C   0  0  0

+   -4.7112   -0.7222    0.3251 C   0  0  0

+    4.0217   -1.8214   -0.0877 O   0  0  0

+    4.5711    0.3166    0.1596 O   0  0  0

+   -1.8834    2.2436    0.0000 H   0  0  0

+   -1.0828   -2.5332    0.0000 H   0  0  0

+    2.6887    1.9250    0.0000 H   0  0  0

+   -0.5648    3.4594    0.0000 H   0  0  0

+   -0.4205    2.4019    0.0000 H   0  0  0

+    1.3629    3.7926    0.0000 H   0  0  0

+    0.2505    4.7414    0.0000 H   0  0  0

+   -0.6983    3.6290    0.0000 H   0  0  0

+   -5.5945   -0.1850    0.0000 H   0  0  0

+   -5.3442   -1.5396    0.0000 H   0  0  0

+    4.2726   -2.8244    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  6 12  2  0

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+ 14 17  1  0

+ 16 18  1  0

+ 16 19  2  0

+  7 11  2  0

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+  4 20  1  0

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+  7 22  1  0

+  8 23  1  0

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+ 13 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+529-20-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.8875    0.2917   -0.0001 C   0  0  0

+   -2.7048   -0.6040   -0.0011 O   0  0  0

+   -0.4500   -0.0238   -0.0013 C   0  0  0

+    0.4956    1.0063   -0.0002 C   0  0  0

+   -0.0227   -1.3557    0.0025 C   0  0  0

+    0.0459    2.4446    0.0020 C   0  0  0

+    1.8408    0.7024   -0.0008 C   0  0  0

+    1.3257   -1.6431    0.0018 C   0  0  0

+    2.2556   -0.6177   -0.0024 C   0  0  0

+   -2.2018    1.2812    0.0000 H   0  0  0

+   -0.7190   -2.1257    0.0000 H   0  0  0

+    1.0368    2.7544    0.0000 H   0  0  0

+   -0.2639    3.4355    0.0000 H   0  0  0

+   -0.9450    2.1348    0.0000 H   0  0  0

+    2.5441    1.4661    0.0000 H   0  0  0

+    1.6445   -2.6311    0.0000 H   0  0  0

+    3.2696   -0.8403    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  3  2  0

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+  1 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+519-23-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+    0.5204    0.2984    0.0033 C   0  0  0

+    0.2587   -1.0908    0.0008 C   0  0  0

+    1.9900    0.4437    0.0019 C   0  0  0

+   -0.5142    1.2145    0.0013 C   0  0  0

+   -1.0437   -1.5508    0.0010 C   0  0  0

+    1.4718   -1.7590   -0.0019 N   0  0  0

+    2.5203   -0.8539   -0.0014 C   0  0  0

+    2.8407    1.5460    0.0031 C   0  0  0

+   -1.8385    0.7597   -0.0032 C   0  0  0

+   -0.2193    2.6924    0.0046 C   0  0  0

+   -2.1027   -0.6376    0.0036 C   0  0  0

+   -1.3224   -3.0318   -0.0011 C   0  0  0

+    3.9012   -1.0247   -0.0037 C   0  0  0

+    4.2065    1.3570    0.0011 C   0  0  0

+   -2.9266    1.6491   -0.0053 C   0  0  0

+   -3.4473   -1.0585    0.0039 C   0  0  0

+    4.7329    0.0748   -0.0029 C   0  0  0

+   -4.1532    1.1827   -0.0096 N   0  0  0

+   -4.4281   -0.1152    0.0065 C   0  0  0

+    1.5805   -2.7973    0.0000 H   0  0  0

+    2.4457    2.5123    0.0000 H   0  0  0

+    0.8044    2.4881    0.0000 H   0  0  0

+   -0.0150    3.7161    0.0000 H   0  0  0

+   -1.2430    2.8967    0.0000 H   0  0  0

+   -2.3483   -2.8387    0.0000 H   0  0  0

+   -1.5155   -4.0577    0.0000 H   0  0  0

+   -0.2965   -3.2249    0.0000 H   0  0  0

+    4.3078   -1.9862    0.0000 H   0  0  0

+    4.8460    2.1821    0.0000 H   0  0  0

+   -2.7593    2.6795    0.0000 H   0  0  0

+   -3.6866   -2.0746    0.0000 H   0  0  0

+    5.7682   -0.0595    0.0000 H   0  0  0

+   -5.4260   -0.4218    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

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+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102234-07-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+    1.6767   -0.1966   -0.0605 C   0  0  0

+    0.3876   -0.8373   -0.5217 C   0  0  0

+    1.3271    1.2180    0.1200 N   0  0  0

+    2.1309   -0.8082    1.2602 C   0  0  0

+    2.7565   -0.3491   -1.1261 C   0  0  0

+   -0.5163    0.1633   -0.5662 N   0  0  0

+    0.2045   -2.0043   -0.7943 O   0  0  0

+    0.0238    1.3321   -0.1997 C   0  0  0

+    3.4211   -0.1274    1.7241 C   0  0  0

+    4.0442    0.3298   -0.6526 C   0  0  0

+   -1.9150   -0.0079   -0.9666 C   0  0  0

+   -0.5929    2.3787   -0.1600 O   0  0  0

+    4.5042   -0.3101    0.6589 C   0  0  0

+   -2.7622   -0.3320    0.2655 C   0  0  0

+   -4.1648   -0.5037   -0.1360 N   0  0  0

+   -4.9192   -0.8110    1.0864 C   0  0  0

+   -4.9185    0.5949    0.4828 C   0  0  0

+    1.9651    1.9634    0.0000 H   0  0  0

+    1.3143   -1.3522    0.0000 H   0  0  0

+    2.6325   -1.6515    0.0000 H   0  0  0

+    2.3249   -1.2303    0.0000 H   0  0  0

+    3.4606   -1.0325    0.0000 H   0  0  0

+    3.8682    0.7460    0.0000 H   0  0  0

+    2.7230    0.5621    0.0000 H   0  0  0

+    4.8664    0.8653    0.0000 H   0  0  0

+    3.5471    1.1758    0.0000 H   0  0  0

+   -1.6058    0.9233    0.0000 H   0  0  0

+   -2.6242    0.6702    0.0000 H   0  0  0

+    4.5986   -1.2868    0.0000 H   0  0  0

+    5.4226    0.0354    0.0000 H   0  0  0

+   -3.0714   -1.2632    0.0000 H   0  0  0

+   -2.0530   -1.0101    0.0000 H   0  0  0

+   -5.8923   -0.9368    0.0000 H   0  0  0

+   -4.6691   -1.7598    0.0000 H   0  0  0

+   -4.3274    1.3781    0.0000 H   0  0  0

+   -5.8488    0.9068    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 14 31  1  0

+ 14 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+525-64-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.7419   -0.4685   -0.0011 C   0  0  0

+   -0.7419   -0.4687   -0.0009 C   0  0  0

+    1.2055    0.8448   -0.0003 C   0  0  0

+    1.6595   -1.5222    0.0034 C   0  0  0

+   -1.2058    0.8450    0.0000 C   0  0  0

+   -1.6592   -1.5220   -0.0021 C   0  0  0

+    0.0000    1.7527    0.0004 C   0  0  0

+    2.5583    1.1051   -0.0003 C   0  0  0

+    3.0117   -1.2592    0.0026 C   0  0  0

+   -2.5581    1.1053    0.0008 C   0  0  0

+   -3.0119   -1.2590   -0.0024 C   0  0  0

+    3.4682    0.0539   -0.0011 C   0  0  0

+   -3.4683    0.0538    0.0007 C   0  0  0

+    4.8395    0.3169   -0.0012 N   0  0  0

+   -4.8395    0.3167    0.0015 N   0  0  0

+    1.3199   -2.5100    0.0000 H   0  0  0

+   -1.3196   -2.5098    0.0000 H   0  0  0

+    0.7034    2.5249    0.0000 H   0  0  0

+   -0.7033    2.5250    0.0000 H   0  0  0

+    2.9003    2.0921    0.0000 H   0  0  0

+    3.6959   -2.0485    0.0000 H   0  0  0

+   -2.9001    2.0923    0.0000 H   0  0  0

+   -3.6960   -2.0483    0.0000 H   0  0  0

+    5.5228   -0.4731    0.0000 H   0  0  0

+    5.1820    1.3037    0.0000 H   0  0  0

+   -5.1821    1.3035    0.0000 H   0  0  0

+   -5.5228   -0.4734    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 22  1  0

+ 11 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+644-21-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    0.0350   -0.2027   -0.0703 C   0  0  0

+   -1.3391   -0.4398   -0.1511 N   0  0  0

+    0.8140   -0.9228    0.8263 C   0  0  0

+    0.6266    0.7498   -0.8906 C   0  0  0

+   -2.2371    0.1000    0.8729 C   0  0  0

+   -1.8457   -1.1751   -1.1849 N   0  0  0

+    2.1726   -0.6861    0.9033 C   0  0  0

+    1.9854    0.9814   -0.8084 C   0  0  0

+   -2.4386    1.5980    0.6360 C   0  0  0

+    2.7573    0.2663    0.0892 C   0  0  0

+    0.5765   -1.7281    0.0000 H   0  0  0

+    0.1582    1.4465    0.0000 H   0  0  0

+   -3.0732    0.1765    0.0000 H   0  0  0

+   -2.4982   -0.6979    0.0000 H   0  0  0

+   -2.6826   -1.1083    0.0000 H   0  0  0

+   -1.4851   -1.9333    0.0000 H   0  0  0

+    2.6441   -1.3807    0.0000 H   0  0  0

+    2.2248    1.7861    0.0000 H   0  0  0

+   -1.6065    1.7099    0.0000 H   0  0  0

+   -2.5505    2.4301    0.0000 H   0  0  0

+   -3.2707    1.4861    0.0000 H   0  0  0

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+  1  2  1  0

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+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102059-18-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+    3.9611   -0.0827   -0.0685 C   0  0  0

+    2.7923   -0.9882   -0.0212 C   0  0  0

+    5.2501   -0.6071   -0.1776 C   0  0  0

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+    1.4847   -0.4524    0.0897 C   0  0  0

+    2.9535   -2.1938   -0.0775 O   0  0  0

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+    0.4158   -1.2805    0.1330 C   0  0  0

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+   -7.1457    0.9633   -0.1456 C   0  0  0

+   -5.4182   -0.1442   -1.3112 O   0  0  0

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+    1.3443    0.5807    0.0000 H   0  0  0

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+    4.7368    3.1727    0.0000 H   0  0  0

+    0.5563   -2.3136    0.0000 H   0  0  0

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+   -1.9085   -2.6142    0.0000 H   0  0  0

+   -0.3036    1.3010    0.0000 H   0  0  0

+   -4.1312   -1.7003    0.0000 H   0  0  0

+   -2.5459    2.2058    0.0000 H   0  0  0

+   -4.7560    1.8785    0.0000 H   0  0  0

+   -6.8307    1.9571    0.0000 H   0  0  0

+   -8.1395    1.2783    0.0000 H   0  0  0

+   -7.4607   -0.0305    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

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+  2  6  2  0

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+ 14 30  1  0

+ 15 31  1  0

+ 17 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+621-77-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 48                          1 V2000

+   -0.1181   -0.4291   -0.0667 N   0  0  0

+    0.8715   -1.4541   -0.4246 C   0  0  0

+    0.3191    0.8204   -0.7035 C   0  0  0

+   -1.3786   -0.8147   -0.7150 C   0  0  0

+    2.2158   -1.1126    0.2213 C   0  0  0

+    0.2230    1.9674    0.3046 C   0  0  0

+   -2.4644   -0.9951    0.3477 C   0  0  0

+    3.2465   -2.1801   -0.1515 C   0  0  0

+    0.5586    3.2877   -0.3917 C   0  0  0

+   -3.8048   -1.2744   -0.3350 C   0  0  0

+    4.5908   -1.8387    0.4944 C   0  0  0

+    0.4625    4.4347    0.6163 C   0  0  0

+   -4.8906   -1.4548    0.7278 C   0  0  0

+    5.6215   -2.9062    0.1217 C   0  0  0

+    0.7981    5.7551   -0.0799 C   0  0  0

+   -6.2311   -1.7340    0.0451 C   0  0  0

+    0.0252   -2.0267    0.0000 H   0  0  0

+    1.2898   -2.3863    0.0000 H   0  0  0

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+   -1.6951   -1.7862    0.0000 H   0  0  0

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+    1.4571    3.7743    0.0000 H   0  0  0

+   -4.1507   -2.2359    0.0000 H   0  0  0

+   -3.1346   -2.0457    0.0000 H   0  0  0

+    5.4371   -1.2661    0.0000 H   0  0  0

+    4.1725   -0.9065    0.0000 H   0  0  0

+   -0.3437    5.0625    0.0000 H   0  0  0

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+   -4.5447   -0.4934    0.0000 H   0  0  0

+   -5.5608   -0.6835    0.0000 H   0  0  0

+    4.8864   -3.6159    0.0000 H   0  0  0

+    6.3312   -3.6413    0.0000 H   0  0  0

+    6.3566   -2.1965    0.0000 H   0  0  0

+    1.7884    5.5034    0.0000 H   0  0  0

+    1.0498    6.7454    0.0000 H   0  0  0

+   -0.1922    6.0068    0.0000 H   0  0  0

+   -6.4394   -0.7337    0.0000 H   0  0  0

+   -7.2314   -1.9423    0.0000 H   0  0  0

+   -6.0228   -2.7343    0.0000 H   0  0  0

+  2  1  1  0

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+  8  5  1  0

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+  2 17  1  0

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+  3 19  1  0

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+ 15 45  1  0

+ 15 46  1  0

+ 16 47  1  0

+ 16 48  1  0

+ 16 49  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+89930-59-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 48                          1 V2000

+    0.6964   -0.3027   -0.4419 C   0  0  0

+   -0.4192   -1.1473   -0.4602 C   0  0  0

+    0.6708    1.1536   -0.5834 C   0  0  0

+    2.0282   -0.7054   -0.2913 C   0  0  0

+   -1.7397   -0.4758   -0.6649 C   0  0  2

+   -0.1513   -2.4678   -0.2947 C   0  0  0

+   -0.6634    1.8443   -0.7380 C   0  0  0

+    1.9360    1.5380   -0.5245 C   0  0  0

+    2.7644    0.4392   -0.3509 N   0  0  0

+    2.2697   -2.0686   -0.1296 C   0  0  0

+   -1.7173    0.9407   -0.0875 C   0  0  1

+   -2.8577   -1.2514   -0.0292 C   0  0  0

+    1.1621   -2.9060   -0.1295 C   0  0  0

+    4.2245    0.5007   -0.2486 C   0  0  0

+   -3.0544    1.5271   -0.2147 N   0  0  0

+   -3.8237   -0.6494    0.6044 C   0  0  0

+    4.6264    0.6650    1.2185 C   0  0  0

+   -3.9046    0.8398    0.7637 C   0  0  0

+   -2.9465    2.9239    0.2272 C   0  0  0

+   -4.9168   -1.4930    1.2081 C   0  0  0

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+    4.9688   -0.2275    0.0000 H   0  0  0

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+   -3.9847    3.0041    0.0000 H   0  0  0

+   -5.5530   -0.6687    0.0000 H   0  0  0

+   -5.7411   -2.1292    0.0000 H   0  0  0

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+    6.1075    1.7696    0.0000 H   0  0  0

+  1  2  2  0

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+  7 11  1  0

+  8  9  1  0

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+ 21 43  1  0

+ 21 44  1  0

+ 21 45  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+116169-87-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+    0.2809    0.0040   -0.0017 C   0  0  0

+   -0.9367   -0.6379   -0.0003 N   0  0  0

+    0.0614    1.3170   -0.0010 N   0  0  0

+    1.4697   -0.5850    0.0016 N   0  0  0

+   -1.8874    0.3153    0.0012 C   0  0  0

+   -1.1568   -2.0863   -0.0005 C   0  0  0

+   -1.2389    1.5377    0.0007 C   0  0  0

+    2.4837    0.0898    0.0000 O   0  0  0

+   -2.8805    0.1671    0.0000 H   0  0  0

+   -2.1495   -1.9355    0.0000 H   0  0  0

+   -1.3076   -3.0790    0.0000 H   0  0  0

+   -0.1641   -2.2371    0.0000 H   0  0  0

+   -1.6824    2.4385    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

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+  5  9  1  0

+  6 10  1  0

+  6 11  1  0

+  6 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2942-42-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.4857   -0.2796    0.0018 C   0  0  0

+   -1.6775    0.4704    0.0020 C   0  0  0

+    0.7396    0.3828    0.0001 C   0  0  0

+   -0.8508   -1.6005   -0.0019 N   0  0  0

+   -2.7705   -0.4965    0.0034 C   0  0  0

+   -1.6156    1.8685    0.0003 C   0  0  0

+    0.7742    1.7483   -0.0015 C   0  0  0

+    2.0011   -0.3911    0.0004 N   0  3  0

+   -2.2467   -1.6889   -0.0040 N   0  0  0

+   -0.4008    2.4902   -0.0013 C   0  0  0

+    3.0718    0.1895   -0.0011 O   0  0  0

+    1.9687   -1.6087    0.0022 O   0  5  0

+   -0.1937   -2.4095    0.0000 H   0  0  0

+   -3.7884   -0.2728    0.0000 H   0  0  0

+   -2.4925    2.4318    0.0000 H   0  0  0

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+  1  2  2  0

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+  7 10  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2598-29-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -0.5443   -0.1203   -0.2402 C   0  0  0

+   -1.7990    0.4321    0.1165 C   0  0  0

+    0.5582    0.7419   -0.4175 C   0  0  0

+   -0.4220   -1.4397   -0.4085 N   0  0  0

+   -1.9236    1.8209    0.2861 C   0  0  0

+   -2.8981   -0.4291    0.2931 C   0  0  0

+    0.3985    2.0869   -0.2434 C   0  0  0

+    1.7723    0.2367   -0.7592 O   0  0  0

+   -1.4446   -2.2449   -0.2502 C   0  0  0

+   -0.8381    2.6231    0.1064 C   0  0  0

+   -2.7028   -1.7688    0.1109 C   0  0  0

+    2.5478   -0.3367    0.1748 C   0  0  0

+    3.9380   -0.7981   -0.1797 C   0  0  0

+    2.1312   -0.4827    1.2995 O   0  0  0

+   -2.8469    2.2359    0.0000 H   0  0  0

+   -3.8379   -0.0530    0.0000 H   0  0  0

+    1.2105    2.6914    0.0000 H   0  0  0

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+    3.6191   -1.7589    0.0000 H   0  0  0

+    4.8988   -1.1170    0.0000 H   0  0  0

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+  1  2  1  0

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+ 10 19  1  0

+ 11 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+92-70-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -1.2081    0.6703    0.0102 C   0  0  0

+   -1.4810   -0.7221   -0.0115 C   0  0  0

+    0.1209    1.1159    0.0173 C   0  0  0

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+   -0.4183   -1.6406   -0.0257 C   0  0  0

+   -2.8167   -1.1606   -0.0179 C   0  0  0

+    1.1520    0.1895    0.0029 C   0  0  0

+   -3.5587    1.1194    0.0285 C   0  0  0

+    0.8700   -1.1931   -0.0187 C   0  0  0

+   -3.8265   -0.2484   -0.0033 C   0  0  0

+    2.5523    0.6516    0.0102 C   0  0  0

+    1.8914   -2.0867   -0.0321 O   0  0  0

+    2.8288    1.9655   -0.1037 O   0  0  0

+    3.4568   -0.1524    0.1190 O   0  0  0

+    0.3329    2.1395    0.0000 H   0  0  0

+   -2.0933    2.6111    0.0000 H   0  0  0

+   -0.6149   -2.6673    0.0000 H   0  0  0

+   -3.0333   -2.1832    0.0000 H   0  0  0

+   -4.3525    1.7995    0.0000 H   0  0  0

+   -4.8183   -0.5786    0.0000 H   0  0  0

+    2.6781   -2.7750    0.0000 H   0  0  0

+    3.0441    2.9884    0.0000 H   0  0  0

+  1  2  1  0

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+  5 17  1  0

+  6 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+94500-54-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+    0.7496   -0.6676   -0.0464 C   0  0  0

+   -0.4107    0.0974   -0.2601 C   0  0  0

+    2.0106   -0.0456   -0.0669 C   0  0  0

+    0.6539   -2.1067    0.2032 C   0  0  0

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+    0.9119    2.0883   -0.5132 C   0  0  0

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+    3.3563    1.9544   -0.3212 C   0  0  0

+    3.0830   -2.2445    0.3912 C   0  0  0

+    4.4189   -0.1627    0.1222 C   0  0  0

+   -3.0163   -2.6151    0.0315 C   0  0  0

+   -4.0897   -0.5185   -0.4069 C   0  0  0

+   -2.1598    2.9145    0.8578 Cl  0  0  0

+    4.4907    1.1993   -0.1104 C   0  0  0

+   -4.1492   -1.8901   -0.1726 C   0  0  0

+   -0.6441   -3.7604    0.0000 H   0  0  0

+    1.8462   -3.9106    0.0000 H   0  0  0

+   -2.8706    1.1766    0.0000 H   0  0  0

+    0.9622    3.1310    0.0000 H   0  0  0

+   -2.5347    1.9617    0.0000 H   0  0  0

+   -1.6779    1.2628    0.0000 H   0  0  0

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+  1  2  2  0

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+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+52411-33-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+   -3.4149    0.1162   -0.0013 C   0  0  0

+   -4.6489    0.7672   -0.0007 C   0  0  0

+   -1.9220    1.0521    0.0007 S   0  0  0

+   -3.3668   -1.2703    0.0023 C   0  0  0

+   -5.8197    0.0247   -0.0018 C   0  0  0

+   -4.7047    2.1662    0.0006 N   0  0  0

+   -0.7062   -0.2942   -0.0010 C   0  0  0

+   -4.5396   -2.0024    0.0064 C   0  0  0

+   -5.7624   -1.3570   -0.0035 C   0  0  0

+    0.7062    0.2942    0.0004 C   0  0  0

+    1.9220   -1.0521   -0.0013 S   0  0  0

+    3.4149   -0.1162    0.0007 C   0  0  0

+    4.6489   -0.7672    0.0001 C   0  0  0

+    3.3668    1.2703   -0.0028 C   0  0  0

+    5.8197   -0.0247    0.0017 C   0  0  0

+    4.7047   -2.1662   -0.0018 N   0  0  0

+    4.5395    2.0024   -0.0012 C   0  0  0

+    5.7624    1.3570    0.0040 C   0  0  0

+   -2.4483   -1.7591    0.0000 H   0  0  0

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+    6.6421    1.9126    0.0000 H   0  0  0

+  1  2  2  0

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+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+  8  9  1  0

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+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106-20-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 51                          1 V2000

+    2.3964    0.2622   -0.4801 C   0  0  0

+    1.1506   -0.5911   -0.2336 C   0  0  0

+    3.5993   -0.6507   -0.7262 C   0  0  0

+    2.1716    1.1510   -1.7050 C   0  0  0

+   -0.0043    0.2855    0.0027 N   0  0  0

+    4.6055   -0.4871    0.4148 C   0  0  0

+    2.5586    2.5922   -1.3674 C   0  0  0

+   -1.1603   -0.5918    0.2310 C   0  0  0

+    5.8596   -1.3090    0.1105 C   0  0  0

+   -2.4051    0.2607    0.4852 C   0  0  0

+    6.8658   -1.1455    1.2514 C   0  0  0

+   -3.6091   -0.6530    0.7230 C   0  0  0

+   -2.1793    1.1380    1.7182 C   0  0  0

+   -4.6151   -0.4779   -0.4164 C   0  0  0

+   -2.4871    2.5957    1.3702 C   0  0  0

+   -5.8701   -1.3010   -0.1196 C   0  0  0

+   -6.8761   -1.1259   -1.2590 C   0  0  0

+    3.3161    0.8709    0.0000 H   0  0  0

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+   -3.3235    0.8713    0.0000 H   0  0  0

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+    6.6889   -0.0569    0.0000 H   0  0  0

+   -4.0609   -1.6591    0.0000 H   0  0  0

+   -2.7459   -1.3395    0.0000 H   0  0  0

+   -1.2831    0.4952    0.0000 H   0  0  0

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+   -1.4080    2.8236    0.0000 H   0  0  0

+   -2.7150    3.6748    0.0000 H   0  0  0

+   -3.5662    2.3678    0.0000 H   0  0  0

+   -6.3448   -2.2965    0.0000 H   0  0  0

+   -5.0392   -2.0263    0.0000 H   0  0  0

+   -6.6870   -0.0393    0.0000 H   0  0  0

+   -7.9627   -0.9368    0.0000 H   0  0  0

+   -7.0652   -2.2125    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 48  1  0

+ 16 49  1  0

+ 17 50  1  0

+ 17 51  1  0

+ 17 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6190-65-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -0.6800   -0.6669   -0.0372 C   0  0  0

+    0.0536   -1.7730    0.0204 N   0  0  0

+   -0.0853    0.5234   -0.0681 N   0  0  0

+   -2.0569   -0.7521   -0.0708 N   0  0  0

+    1.3794   -1.6870    0.0471 C   0  0  0

+    1.2347    0.6057   -0.0414 C   0  0  0

+   -2.8650    0.4682   -0.1344 C   0  0  0

+    1.9680   -0.4941    0.0159 N   0  0  0

+    2.1448   -2.8337    0.1074 N   0  0  0

+    2.0066    2.1602   -0.0824 Cl  0  0  0

+   -4.1687    0.1782   -0.8809 C   0  0  0

+   -3.1846    0.9427    1.2846 C   0  0  0

+   -2.5017   -1.6453    0.0000 H   0  0  0

+   -2.0352    1.0224    0.0000 H   0  0  0

+    1.7031   -3.7284    0.0000 H   0  0  0

+    3.1405   -2.7689    0.0000 H   0  0  0

+   -4.3854    1.1522    0.0000 H   0  0  0

+   -5.1427   -0.0385    0.0000 H   0  0  0

+   -3.9520   -0.7958    0.0000 H   0  0  0

+   -2.3570    1.5001    0.0000 H   0  0  0

+   -3.7420    1.7703    0.0000 H   0  0  0

+   -4.0122    0.3853    0.0000 H   0  0  0

+  1  2  2  0

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+  1  4  1  0

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+ 11 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+288-32-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  9                          1 V2000

+    0.7463   -0.9071    0.0000 C   0  0  0

+   -0.5976   -0.9932    0.0000 C   0  0  0

+    1.0578    0.4258    0.0000 N   0  0  0

+   -1.0932    0.2531    0.0000 N   0  0  0

+   -0.1075    1.1083    0.0000 C   0  0  0

+    1.3990   -1.6779    0.0000 H   0  0  0

+   -1.1377   -1.8467    0.0000 H   0  0  0

+    1.9858    0.8244    0.0000 H   0  0  0

+   -0.2007    2.1140    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  5  2  0

+  1  6  1  0

+  2  7  1  0

+  3  8  1  0

+  5  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+202-33-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+   -2.0722   -0.0539   -0.0031 C   0  0  0

+   -1.3031   -1.2176   -0.0050 C   0  0  0

+   -1.5602    1.2479   -0.0018 C   0  0  0

+   -3.4412   -0.3643    0.0033 C   0  0  0

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+   -3.5171   -1.8246    0.0038 C   0  0  0

+   -4.3234    0.7100    0.0073 C   0  0  0

+    0.6394    0.2649   -0.0037 C   0  0  0

+    0.9557   -2.1670   -0.0005 C   0  0  0

+   -3.8280    2.0114    0.0035 C   0  0  0

+    2.1039    0.4096   -0.0023 C   0  0  0

+    2.2981   -2.0291    0.0033 C   0  0  0

+    2.9063   -0.7513    0.0037 C   0  0  0

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+    4.3020   -0.6201    0.0087 C   0  0  0

+    4.0791    1.7650   -0.0033 C   0  0  0

+    4.8681    0.6215    0.0056 C   0  0  0

+   -1.9983   -3.3462    0.0000 H   0  0  0

+    0.2617    2.3598    0.0000 H   0  0  0

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+  1  2  1  0

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+ 15 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+35144-55-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 32                          1 V2000

+   -2.0719    0.2147    0.0751 C   0  0  0

+   -3.2183    0.8570    0.5235 C   0  0  0

+   -0.8475    0.7402    0.3451 O   0  0  0

+   -2.1773   -0.9665   -0.6434 C   0  0  0

+   -4.4619    0.3205    0.2482 C   0  0  0

+   -3.0897    2.3322    1.4295 Cl  0  0  0

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+   -4.5643   -0.8558   -0.4737 C   0  0  0

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+   -6.1274   -1.5282   -0.8179 Cl  0  0  0

+    2.5785   -0.2768   -0.4370 N   0  0  0

+    1.6506    1.4185    0.6524 O   0  0  0

+    3.9261    0.2372   -0.1797 C   0  0  1

+    4.9104   -0.9312   -0.0974 C   0  0  0

+    4.3340    1.1598   -1.2992 C   0  0  0

+    4.5024   -1.8539    1.0221 C   0  0  0

+    5.1746    2.1780   -1.0573 O   0  0  0

+    3.9045    0.9830   -2.4147 O   0  0  0

+    5.2252   -2.9548    1.2816 O   0  0  0

+    3.5247   -1.6027    1.6860 O   0  0  0

+   -1.3790   -1.5445    0.0000 H   0  0  0

+   -5.2610    0.8973    0.0000 H   0  0  0

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+    5.7661   -3.7787    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 29  1  0

+ 15 30  1  0

+ 18 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+144561-63-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+    0.8005    0.1074    0.0503 C   0  0  0

+   -0.6720   -0.0664    0.0359 C   0  0  0

+    1.3283    1.3901    0.1983 C   0  0  0

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+   -0.8526    2.3816   -0.4885 C   0  0  0

+   -2.6213   -1.4430    0.2573 C   0  0  0

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+    3.8973   -2.0192   -0.1949 C   0  0  0

+   -3.4211   -0.3418    0.0088 C   0  0  0

+    5.0300    0.7436    0.0777 C   0  0  0

+    5.3179   -1.6281   -0.5967 C   0  0  0

+   -4.8938   -0.4899   -0.0032 N   0  3  0

+    5.8088   -0.5393    0.3599 C   0  0  0

+   -5.3981   -1.5788    0.2054 O   0  0  0

+   -5.6013    0.4772   -0.2217 O   0  5  0

+    1.2618   -1.9399    0.0000 H   0  0  0

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+ 16 33  1  0

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+ 17 35  1  0

+ 17 36  1  0

+ 19 37  1  0

+ 19 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+607-35-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -0.3805   -0.1355    0.0015 C   0  0  0

+   -1.4883    0.7483    0.0014 C   0  0  0

+    0.9200    0.3989    0.0002 C   0  0  0

+   -0.5836   -1.4565   -0.0026 N   0  0  0

+   -1.2693    2.1354   -0.0006 C   0  0  0

+   -2.7893    0.2116    0.0026 C   0  0  0

+    1.0955    1.7482   -0.0011 C   0  0  0

+    2.0938   -0.5030    0.0009 N   0  3  0

+   -1.7942   -1.9599   -0.0069 C   0  0  0

+    0.0046    2.6154   -0.0022 C   0  0  0

+   -2.9257   -1.1477    0.0040 C   0  0  0

+    3.2194   -0.0376   -0.0002 O   0  0  0

+    1.9340   -1.7105    0.0025 O   0  5  0

+   -2.0715    2.7888    0.0000 H   0  0  0

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+  7 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+60-24-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    1.0815    0.5004    0.0000 C   0  0  0

+    0.0503   -0.6298    0.0000 C   0  0  0

+    2.3978   -0.0559    0.0000 O   0  0  0

+   -1.6207    0.0764    0.0000 S   0  0  0

+    1.6448    1.5001    0.0000 H   0  0  0

+    0.1519    1.1730    0.0000 H   0  0  0

+   -0.5130   -1.6295    0.0000 H   0  0  0

+    0.9799   -1.3024    0.0000 H   0  0  0

+    3.4547   -0.5026    0.0000 H   0  0  0

+   -2.6776    0.5231    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  1  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+126-33-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.5903    0.0009    0.0049 S   0  0  0

+    0.5906   -1.3116    0.5198 C   0  0  0

+    0.5957    1.2133   -0.7151 C   0  0  0

+   -1.4206   -0.5050   -1.0315 O   0  0  0

+   -1.1850    0.5683    1.1640 O   0  0  0

+    1.9484   -0.7626    0.0192 C   0  0  0

+    1.9125    0.7743   -0.0133 C   0  0  0

+   -0.3056   -1.9467    0.0000 H   0  0  0

+    1.1176   -2.2754    0.0000 H   0  0  0

+    1.0958    2.1913    0.0000 H   0  0  0

+   -0.2960    1.8547    0.0000 H   0  0  0

+    2.2350   -1.8230    0.0000 H   0  0  0

+    3.0355   -0.6054    0.0000 H   0  0  0

+    3.0063    0.6737    0.0000 H   0  0  0

+    2.1380    1.8493    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

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+  6  7  1  0

+  2  8  1  0

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+  3 10  1  0

+  3 11  1  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+96-45-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -0.1812    0.0000    0.0026 C   0  0  0

+    0.5492   -1.1228    0.0012 N   0  0  0

+    0.5492    1.1228    0.0012 N   0  0  0

+   -1.8932    0.0000   -0.0009 S   0  0  0

+    1.9769   -0.7705   -0.0014 C   0  0  0

+    1.9769    0.7705   -0.0014 C   0  0  0

+    0.1441   -2.1486    0.0000 H   0  0  0

+    0.1441    2.1486    0.0000 H   0  0  0

+    2.1540   -1.8591    0.0000 H   0  0  0

+    3.0762   -0.6817    0.0000 H   0  0  0

+    3.0762    0.6817    0.0000 H   0  0  0

+    2.1540    1.8591    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  6  1  0

+  2  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  6 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+51630-58-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 54                          1 V2000

+    3.6267   -0.7306    0.3206 C   0  0  0

+    2.2480   -1.2744    0.5934 C   0  0  0

+    4.4157   -0.2908    1.3673 C   0  0  0

+    4.1043   -0.6772   -0.9754 C   0  0  0

+    1.2382   -0.5207   -0.2332 C   0  0  0

+    2.2030   -2.7586    0.2248 C   0  0  0

+    5.6803    0.2075    1.1178 C   0  0  0

+    5.3691   -0.1790   -1.2262 C   0  0  0

+    0.2820    0.2025    0.3706 O   0  0  0

+    1.2892   -0.5674   -1.4395 O   0  0  0

+    3.1213   -3.5450    1.1624 C   0  0  0

+    0.7695   -3.2753    0.3634 C   0  0  0

+    6.1569    0.2662   -0.1799 C   0  0  0

+   -0.6186    1.0207   -0.4217 C   0  0  0

+    7.7454    0.8920   -0.4941 Cl  0  0  0

+   -1.9101    1.2179    0.3296 C   0  0  0

+    0.0047    2.3294   -0.6779 C   0  0  0

+   -3.1099    1.2419   -0.3549 C   0  0  0

+   -1.8936    1.3689    1.7037 C   0  0  0

+    0.4857    3.3393   -0.8756 N   0  0  0

+   -4.2985    1.4235    0.3373 C   0  0  0

+   -3.0769    1.5500    2.3961 C   0  0  0

+   -5.4800    1.4471   -0.3335 O   0  0  0

+   -4.2787    1.5805    1.7160 C   0  0  0

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+   -7.0132   -0.1512   -1.2020 C   0  0  0

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+   -5.6456   -2.1579    0.1272 C   0  0  0

+   -6.7580   -2.4636   -0.6354 C   0  0  0

+    1.4336   -1.6674    0.0000 H   0  0  0

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+    4.3221   -1.5548    0.0000 H   0  0  0

+    3.0301   -2.3931    0.0000 H   0  0  0

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+    5.7582   -0.9953    0.0000 H   0  0  0

+    2.5331   -4.2318    0.0000 H   0  0  0

+    3.8081   -4.1332    0.0000 H   0  0  0

+    3.7095   -2.8582    0.0000 H   0  0  0

+    0.4629   -2.4246    0.0000 H   0  0  0

+   -0.0812   -3.5819    0.0000 H   0  0  0

+    1.0761   -4.1260    0.0000 H   0  0  0

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+   -3.1874    0.3410    0.0000 H   0  0  0

+   -1.1765    1.9198    0.0000 H   0  0  0

+   -2.9969    2.4507    0.0000 H   0  0  0

+   -4.8681    2.2663    0.0000 H   0  0  0

+   -7.6389    0.5016    0.0000 H   0  0  0

+   -4.3202   -0.7236    0.0000 H   0  0  0

+   -8.3344   -1.5891    0.0000 H   0  0  0

+   -5.0221   -2.8129    0.0000 H   0  0  0

+   -7.0704   -3.3122    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

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+  5  9  1  0

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+  6 11  1  0

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+ 16 18  1  0

+ 16 19  2  0

+ 17 20  3  0

+ 18 21  2  0

+ 19 22  1  0

+ 21 23  1  0

+ 21 24  1  0

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+ 25 26  2  0

+ 25 27  1  0

+ 26 28  1  0

+ 27 29  2  0

+ 28 30  2  0

+  8 13  2  0

+ 22 24  2  0

+ 29 30  1  0

+  2 31  1  0

+  3 32  1  0

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+ 24 47  1  0

+ 26 48  1  0

+ 27 49  1  0

+ 28 50  1  0

+ 29 51  1  0

+ 30 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13952-84-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.4509    0.0404   -0.3534 C   0  0  0

+   -0.7551    0.7427    0.2737 C   0  0  0

+    1.7313    0.7841    0.0320 C   0  0  0

+    0.5216   -1.3426    0.1367 N   0  0  0

+   -2.0355   -0.0010   -0.1117 C   0  0  0

+   -0.4702   -0.5209    0.0000 H   0  0  0

+   -0.0604    1.5678    0.0000 H   0  0  0

+   -1.4488    1.5686    0.0000 H   0  0  0

+    2.2730   -0.1486    0.0000 H   0  0  0

+    2.6640    1.3258    0.0000 H   0  0  0

+    1.1896    1.7168    0.0000 H   0  0  0

+   -0.3838   -1.9289    0.0000 H   0  0  0

+    1.4820   -1.8335    0.0000 H   0  0  0

+   -2.5772    0.9317    0.0000 H   0  0  0

+   -2.9682   -0.5427    0.0000 H   0  0  0

+   -1.4938   -0.9337    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  5 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+17804-35-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 40                          1 V2000

+    0.1332   -0.5988    0.3971 N   0  0  0

+    0.6140   -1.8727    0.1218 C   0  0  0

+    1.1428    0.2842    0.1073 C   0  0  0

+   -1.0952   -0.2883    0.8565 C   0  0  0

+    1.9304   -1.7020   -0.3355 C   0  0  0

+    0.0718   -3.1446    0.2132 C   0  0  0

+    2.1918   -0.3675   -0.3209 N   0  0  0

+    1.0622    1.6581    0.2467 N   0  0  0

+   -2.0968   -0.0421   -0.0111 N   0  0  0

+   -1.2997   -0.2302    2.0530 O   0  0  0

+    2.6836   -2.8221   -0.6953 C   0  0  0

+    0.8285   -4.2415   -0.1461 C   0  0  0

+    2.1204    2.4307   -0.0693 C   0  0  0

+   -3.4320    0.2954    0.4883 C   0  0  0

+    2.1293   -4.0790   -0.5984 C   0  0  0

+    2.0419    3.7678    0.0664 O   0  0  0

+    3.1450    1.9205   -0.4766 O   0  0  0

+   -4.3756    0.5253   -0.6939 C   0  0  0

+    3.1819    4.6002   -0.2740 C   0  0  0

+   -5.7701    0.8778   -0.1724 C   0  0  0

+   -6.7137    1.1076   -1.3546 C   0  0  0

+   -0.9251   -3.2451    0.0000 H   0  0  0

+    0.1560    2.0856    0.0000 H   0  0  0

+   -2.3392   -1.0143    0.0000 H   0  0  0

+    3.6817   -2.7337    0.0000 H   0  0  0

+    0.4187   -5.1559    0.0000 H   0  0  0

+   -2.7357    1.0159    0.0000 H   0  0  0

+   -3.7106    1.2579    0.0000 H   0  0  0

+    2.7276   -4.8828    0.0000 H   0  0  0

+   -5.0719   -0.1952    0.0000 H   0  0  0

+   -4.0970   -0.4372    0.0000 H   0  0  0

+    3.7728    3.7910    0.0000 H   0  0  0

+    3.9911    5.1911    0.0000 H   0  0  0

+    2.5910    5.4094    0.0000 H   0  0  0

+   -5.0738    1.5983    0.0000 H   0  0  0

+   -6.0488    1.8403    0.0000 H   0  0  0

+   -6.4766    2.0811    0.0000 H   0  0  0

+   -7.6872    1.3447    0.0000 H   0  0  0

+   -6.9508    0.1341    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  2  0

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+  4  9  1  0

+  4 10  2  0

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+  8 13  1  0

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+ 14 18  1  0

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+ 20 21  1  0

+  5  7  1  0

+ 12 15  1  0

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+ 19 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 21 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16683-64-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+    2.1814   -0.1803    0.0029 C   0  0  0

+    1.1220   -1.0759    0.0044 C   0  0  0

+    2.0836    1.2597    0.0020 C   0  0  0

+    3.4426   -0.8972   -0.0041 C   0  0  0

+   -0.2107   -0.4703    0.0036 C   0  0  0

+    1.6849   -2.3696    0.0055 C   0  0  0

+    0.8138    1.8311    0.0027 C   0  0  0

+    3.3046    1.9682    0.0001 C   0  0  0

+    3.0488   -2.3022   -0.0056 C   0  0  0

+    4.5865   -0.1136   -0.0071 C   0  0  0

+   -0.3236    0.9978    0.0027 C   0  0  0

+   -1.3497   -1.2648    0.0033 C   0  0  0

+    4.4822    1.2754   -0.0016 C   0  0  0

+   -1.5956    1.5901    0.0011 C   0  0  0

+   -2.6111   -0.6702    0.0012 C   0  0  0

+   -2.7340    0.7917   -0.0002 C   0  0  0

+   -3.7862   -1.4501   -0.0003 C   0  0  0

+   -4.0260    1.3629   -0.0029 C   0  0  0

+   -4.9977   -0.8366   -0.0040 C   0  0  0

+   -5.1158    0.5539   -0.0038 C   0  0  0

+    1.1314   -3.2613    0.0000 H   0  0  0

+    0.7041    2.8748    0.0000 H   0  0  0

+    3.3078    3.0177    0.0000 H   0  0  0

+    3.7034   -3.1226    0.0000 H   0  0  0

+    5.5326   -0.5678    0.0000 H   0  0  0

+   -1.2613   -2.3106    0.0000 H   0  0  0

+    5.3731    1.8302    0.0000 H   0  0  0

+   -1.6877    2.6355    0.0000 H   0  0  0

+   -3.7247   -2.4978    0.0000 H   0  0  0

+   -4.1424    2.4059    0.0000 H   0  0  0

+   -5.8678   -1.4234    0.0000 H   0  0  0

+   -6.0725    0.9854    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

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+  6  9  2  0

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+ 13 27  1  0

+ 14 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+101-84-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+    1.0578    0.7120    0.0261 C   0  0  0

+   -0.0700    1.4682    0.0767 O   0  0  0

+    1.5841    0.3297   -1.1998 C   0  0  0

+    1.6885    0.3255    1.1998 C   0  0  0

+   -1.1214    0.6080    0.0439 C   0  0  0

+    2.7305   -0.4390   -1.2484 C   0  0  0

+    2.8351   -0.4435    1.1456 C   0  0  0

+   -2.4153    1.0960   -0.0682 C   0  0  0

+   -0.9025   -0.7605    0.1167 C   0  0  0

+    3.3540   -0.8277   -0.0768 C   0  0  0

+   -3.4825    0.2193   -0.1013 C   0  0  0

+   -1.9729   -1.6326    0.0832 C   0  0  0

+   -3.2620   -1.1433   -0.0228 C   0  0  0

+    0.9918   -0.5187    0.0000 H   0  0  0

+    2.2471    1.1964    0.0000 H   0  0  0

+    2.1686   -1.3078    0.0000 H   0  0  0

+    3.4313    0.4021    0.0000 H   0  0  0

+   -2.5837    2.1169    0.0000 H   0  0  0

+    0.0643   -1.1291    0.0000 H   0  0  0

+    4.2095   -1.4097    0.0000 H   0  0  0

+   -4.4504    0.5851    0.0000 H   0  0  0

+   -1.8076   -2.6540    0.0000 H   0  0  0

+   -4.0638   -1.7973    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

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+  4 15  1  0

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+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+789-47-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+    0.0436    0.5821    0.0022 C   0  0  0

+   -0.7732   -0.5643    0.0011 C   0  0  0

+    1.4971    0.4053    0.0015 C   0  0  0

+   -0.5345    1.8638   -0.0019 C   0  0  0

+   -2.2265   -0.3865    0.0012 C   0  0  0

+   -0.1952   -1.8459   -0.0005 C   0  0  0

+    2.0228   -0.9080    0.0000 C   0  0  0

+    2.3634    1.5030    0.0018 C   0  0  0

+   -1.8765    2.0331   -0.0072 C   0  0  0

+   -2.7523    0.9264    0.0026 C   0  0  0

+   -3.0961   -1.4809   -0.0010 C   0  0  0

+    1.1468   -2.0150   -0.0014 C   0  0  0

+    3.4135   -1.0892   -0.0008 C   0  0  0

+    3.7118    1.3052    0.0007 C   0  0  0

+   -4.1443    1.1054    0.0026 C   0  0  0

+   -4.4447   -1.2721   -0.0019 C   0  0  0

+    4.2439    0.0126    0.0000 C   0  0  0

+   -4.9657    0.0177    0.0013 C   0  0  0

+    5.6288   -0.1651   -0.0003 N   0  0  0

+    0.0896    2.7086    0.0000 H   0  0  0

+   -0.8193   -2.6907    0.0000 H   0  0  0

+    1.9753    2.4790    0.0000 H   0  0  0

+   -2.2738    3.0054    0.0000 H   0  0  0

+   -2.7135   -2.4590    0.0000 H   0  0  0

+    1.5442   -2.9872    0.0000 H   0  0  0

+    3.8203   -2.0575    0.0000 H   0  0  0

+    4.3582    2.1330    0.0000 H   0  0  0

+   -4.5514    2.0736    0.0000 H   0  0  0

+   -5.0971   -2.0952    0.0000 H   0  0  0

+   -6.0069    0.1554    0.0000 H   0  0  0

+    6.0339   -1.1341    0.0000 H   0  0  0

+    6.2654    0.6703    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+134998-76-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+    0.3033   -0.1243    0.0038 C   0  0  0

+   -1.0333    0.3127   -0.0024 C   0  0  0

+    1.3504    0.8195   -0.0067 C   0  0  0

+    0.5892   -1.5077    0.0147 C   0  0  0

+   -2.0746   -0.6378    0.0076 C   0  0  0

+   -1.3193    1.6985   -0.0190 C   0  0  0

+    2.6843    0.3722   -0.0020 C   0  0  0

+    1.0386    2.1986   -0.0223 C   0  0  0

+    1.9265   -1.9132    0.0211 C   0  0  0

+   -0.4766   -2.4335    0.0199 C   0  0  0

+   -3.4598   -0.1481    0.0005 C   0  0  0

+   -1.7691   -2.0055    0.0234 C   0  0  0

+   -0.2523    2.6201   -0.0283 C   0  0  0

+   -2.6588    2.1326   -0.0270 C   0  0  0

+    2.9553   -0.9785    0.0171 C   0  0  0

+    3.7681    1.4185   -0.0267 C   0  0  0

+   -3.6876    1.2513   -0.0166 C   0  0  0

+   -4.4766   -0.9978    0.0094 N   0  0  0

+    4.3646   -1.5161    0.0336 C   0  0  0

+    5.1044    0.8219    0.4093 C   0  0  0

+   -5.6204   -0.5790    0.0033 O   0  0  0

+    5.3564   -0.4460   -0.4153 C   0  0  0

+    1.8198    2.9101    0.0000 H   0  0  0

+    2.1587   -2.9440    0.0000 H   0  0  0

+   -0.2690   -3.4696    0.0000 H   0  0  0

+   -2.5527   -2.7144    0.0000 H   0  0  0

+   -0.4606    3.6560    0.0000 H   0  0  0

+   -2.8661    3.1687    0.0000 H   0  0  0

+    4.3182    2.3206    0.0000 H   0  0  0

+    2.9434    2.0791    0.0000 H   0  0  0

+   -4.6800    1.6142    0.0000 H   0  0  0

+    3.8654   -2.4474    0.0000 H   0  0  0

+    5.2247   -2.1299    0.0000 H   0  0  0

+    6.1610    0.8122    0.0000 H   0  0  0

+    5.3294    1.8543    0.0000 H   0  0  0

+    5.9654   -1.3095    0.0000 H   0  0  0

+    6.3275   -0.0294    0.0000 H   0  0  0

+  1  2  1  0

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+  8 13  2  0

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+ 19 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2303-16-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 31                          1 V2000

+    2.8262   -0.1608    0.1433 N   0  0  0

+    1.8056    0.6611   -0.1719 C   0  0  0

+    4.1983    0.3517    0.1692 C   0  0  0

+    2.5627   -1.5653    0.4660 C   0  0  0

+    0.1429    0.0956   -0.0301 S   0  0  0

+    2.0324    1.7931   -0.5543 O   0  0  0

+    4.6122    0.7726   -1.2423 C   0  0  0

+    4.2737    1.5603    1.1045 C   0  0  0

+    3.2431   -2.4628   -0.5695 C   0  0  0

+    3.1159   -1.8815    1.8570 C   0  0  0

+   -1.2277    1.1994   -0.4535 C   0  0  0

+   -2.5351    0.4789   -0.2471 C   0  0  0

+   -3.4164    0.9491    0.6049 C   0  0  0

+   -2.8758   -0.9729   -1.1359 Cl  0  0  0

+   -4.9225    0.1192    0.8427 Cl  0  0  0

+    4.7575   -0.5100    0.0000 H   0  0  0

+    1.5629   -1.8011    0.0000 H   0  0  0

+    5.3447    0.0523    0.0000 H   0  0  0

+    5.3325    1.5051    0.0000 H   0  0  0

+    3.8797    1.4929    0.0000 H   0  0  0

+    5.2990    1.4963    0.0000 H   0  0  0

+    4.3377    2.5856    0.0000 H   0  0  0

+    3.2484    1.6243    0.0000 H   0  0  0

+    2.4245   -3.0834    0.0000 H   0  0  0

+    3.8637   -3.2814    0.0000 H   0  0  0

+    4.0617   -1.8422    0.0000 H   0  0  0

+    2.6061   -2.7734    0.0000 H   0  0  0

+    4.0078   -2.3913    0.0000 H   0  0  0

+    3.6257   -0.9896    0.0000 H   0  0  0

+   -0.4853    1.9094    0.0000 H   0  0  0

+   -1.8357    2.0274    0.0000 H   0  0  0

+   -3.4233    1.9764    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 11 30  1  0

+ 11 31  1  0

+ 13 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+27729-95-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+    0.0706   -1.1959   -0.7118 C   0  0  1

+   -0.7313   -1.2306    0.5908 C   0  0  2

+    1.4507   -0.6562   -0.4378 C   0  0  0

+   -0.1269   -2.3992    0.0332 O   0  0  0

+   -2.2046   -1.2272    0.2739 C   0  0  0

+    2.4756   -1.5211   -0.1001 C   0  0  0

+    1.6914    0.7020   -0.5300 C   0  0  0

+   -2.9278    0.0486    0.1507 C   0  0  0

+   -2.7941   -2.2756    0.1204 O   0  0  0

+    3.7415   -1.0290    0.1511 C   0  0  0

+    2.9559    1.1992   -0.2797 C   0  0  0

+   -4.2953    0.0559   -0.1433 C   0  0  0

+   -2.2527    1.2596    0.3326 C   0  0  0

+    3.9844    0.3344    0.0643 C   0  0  0

+   -4.9657    1.2552   -0.2572 C   0  0  0

+   -2.9375    2.4509    0.2154 C   0  0  0

+    5.2291    0.8210    0.3110 O   0  0  0

+   -4.2891    2.4499   -0.0813 C   0  0  0

+    5.1591    2.2384    0.1434 C   0  0  0

+   -0.1412   -0.1924    0.0000 H   0  0  0

+   -0.7523   -0.2052    0.0000 H   0  0  0

+    2.3070   -2.5328    0.0000 H   0  0  0

+    0.8976    1.3515    0.0000 H   0  0  0

+    4.5337   -1.6804    0.0000 H   0  0  0

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+   -4.8166   -0.8274    0.0000 H   0  0  0

+   -1.2271    1.2663    0.0000 H   0  0  0

+   -5.9913    1.2581    0.0000 H   0  0  0

+   -2.4242    3.3388    0.0000 H   0  0  0

+   -4.8059    3.3358    0.0000 H   0  0  0

+    6.1835    2.2890    0.0000 H   0  0  0

+    5.1085    3.2628    0.0000 H   0  0  0

+    4.1347    2.1878    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 28  1  0

+ 16 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+34866-46-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 41                          1 V2000

+   -1.5007    0.0135   -0.7214 C   0  0  0

+   -2.3862    0.4877    0.2279 C   0  0  0

+   -0.1291   -0.4510   -0.3042 C   0  0  0

+   -1.8722   -0.0411   -2.0521 C   0  0  0

+   -3.6490    0.9156   -0.1545 C   0  0  0

+   -0.1754   -1.9437    0.0280 C   0  0  0

+    0.7941   -0.2291   -1.3721 O   0  0  0

+   -3.1312    0.3783   -2.4399 C   0  0  0

+   -4.0206    0.8657   -1.4960 C   0  0  0

+   -4.5490    1.3965    0.8065 N   0  0  0

+    1.1616   -2.3965    0.4346 N   0  0  0

+   -5.2574    1.2834   -1.8766 O   0  0  0

+   -4.1829    2.3977    1.6312 C   0  0  0

+    1.0480   -3.8294    0.7378 C   0  0  0

+   -4.9997    2.7778    2.6336 N   0  0  0

+   -3.1158    2.9580    1.4708 O   0  0  0

+    2.4127   -4.3689    1.1706 C   0  0  0

+    0.0373   -4.0328    1.8683 C   0  0  0

+    0.5756   -4.5788   -0.5096 C   0  0  0

+   12.4858    2.2928   -0.0466 Cl  0  0  0

+   -2.0681    1.2212    0.0000 H   0  0  0

+   -0.0929    0.3477    0.0000 H   0  0  0

+   -1.9423   -0.8375    0.0000 H   0  0  0

+   -0.9682   -1.8404    0.0000 H   0  0  0

+   -0.3561   -2.7225    0.0000 H   0  0  0

+    1.5715   -0.0422    0.0000 H   0  0  0

+   -3.4510   -0.3545    0.0000 H   0  0  0

+   -5.2959    1.1113    0.0000 H   0  0  0

+    1.8292   -1.9566    0.0000 H   0  0  0

+   -6.0149    1.5392    0.0000 H   0  0  0

+   -5.0700    3.5742    0.0000 H   0  0  0

+   -5.6543    2.3187    0.0000 H   0  0  0

+    2.1188   -5.1124    0.0000 H   0  0  0

+    3.1562   -4.6628    0.0000 H   0  0  0

+    2.7066   -3.6254    0.0000 H   0  0  0

+   -0.1204   -3.2490    0.0000 H   0  0  0

+   -0.7465   -4.1905    0.0000 H   0  0  0

+    0.1950   -4.8166    0.0000 H   0  0  0

+   -0.1008   -4.1524    0.0000 H   0  0  0

+    0.1492   -5.2552    0.0000 H   0  0  0

+    1.2520   -5.0052    0.0000 H   0  0  0

+   13.2853    2.2928    0.0000 H   0  0  0

+  1  2  2  0

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+  8  9  1  0

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+ 17 33  1  0

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+ 17 35  1  0

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+ 18 37  1  0

+ 18 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+ 19 41  1  0

+ 20 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+141-91-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.4110    0.9383   -0.6444 O   0  0  0

+   -0.9920    0.8777   -0.3882 C   0  0  0

+    1.0485    0.0716    0.2937 C   0  0  0

+   -1.5018   -0.5419   -0.6399 C   0  0  0

+   -1.2620    1.2660    1.0668 C   0  0  0

+    0.5910   -1.3687    0.0595 C   0  0  0

+    2.5660    0.1594    0.1194 C   0  0  0

+   -0.8549   -1.4695    0.2975 N   0  0  0

+   -2.0529    0.7375    0.0000 H   0  0  0

+   -0.0074   -0.1024    0.0000 H   0  0  0

+   -2.4139    0.0179    0.0000 H   0  0  0

+   -2.2360   -1.3204    0.0000 H   0  0  0

+   -0.3834    1.8769    0.0000 H   0  0  0

+   -1.8729    2.1446    0.0000 H   0  0  0

+   -2.1406    0.6551    0.0000 H   0  0  0

+    0.5310   -2.4372    0.0000 H   0  0  0

+    1.6435   -1.5622    0.0000 H   0  0  0

+    2.6278   -0.9090    0.0000 H   0  0  0

+    3.6344    0.2212    0.0000 H   0  0  0

+    2.5042    1.2278    0.0000 H   0  0  0

+   -1.3166   -2.4349    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

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+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+  7 20  1  0

+  8 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7364-09-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+   -0.0259    0.1625   -0.0019 C   0  0  0

+   -1.3559    0.2802   -0.0006 C   0  0  0

+    0.8148    1.3606    0.0001 C   0  0  0

+    0.7062   -1.4116    0.0012 Cl  0  0  0

+   -2.2216   -0.9534   -0.0026 C   0  0  0

+   -1.9914    1.6467    0.0030 C   0  0  0

+    2.0234    1.2536   -0.0012 O   0  0  0

+    0.3450    2.3707    0.0000 H   0  0  0

+   -3.1335   -0.3135    0.0000 H   0  0  0

+   -2.8615   -1.8653    0.0000 H   0  0  0

+   -1.3097   -1.5933    0.0000 H   0  0  0

+   -0.9813    2.1165    0.0000 H   0  0  0

+   -2.4612    2.6568    0.0000 H   0  0  0

+   -3.0015    1.1769    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+22316-47-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+   -0.0022    0.4945    0.1378 C   0  0  0

+    0.4349   -0.8063    0.3743 N   0  0  0

+    0.8256    1.5184   -0.2931 C   0  0  0

+   -1.3586    0.7527    0.3496 C   0  0  0

+   -0.3964   -1.8483   -0.0538 C   0  0  0

+    1.5749   -1.1442    0.9720 C   0  0  0

+    2.1867    1.3613   -0.5388 N   0  0  0

+    0.2899    2.7914   -0.5021 C   0  0  0

+   -1.8773    2.0129    0.1394 C   0  0  0

+   -0.4409   -2.1956   -1.3975 C   0  0  0

+   -1.1740   -2.5408    0.8654 C   0  0  0

+    2.5599   -0.0974    1.4244 C   0  0  0

+    1.8256   -2.3165    1.1563 O   0  0  0

+    3.0339    0.6610    0.2112 C   0  0  0

+    2.7336    2.0244   -1.7252 C   0  0  0

+   -1.0484    3.0371   -0.2849 C   0  0  0

+   -3.5658    2.3145    0.4069 Cl  0  0  0

+   -1.2617   -3.2245   -1.8167 C   0  0  0

+   -1.9925   -3.5684    0.4400 C   0  0  0

+    4.2092    0.6321   -0.0874 O   0  0  0

+   -2.0385   -3.9083   -0.8998 C   0  0  0

+   -1.9825   -0.0122    0.0000 H   0  0  0

+    0.9083    3.5608    0.0000 H   0  0  0

+    0.4682   -2.5804    0.0000 H   0  0  0

+   -1.8909   -1.8622    0.0000 H   0  0  0

+    2.9055   -1.0221    0.0000 H   0  0  0

+    3.5421   -0.1964    0.0000 H   0  0  0

+    3.4951    1.3963    0.0000 H   0  0  0

+    3.3617    2.7859    0.0000 H   0  0  0

+    1.9721    2.6525    0.0000 H   0  0  0

+   -1.3910    3.9629    0.0000 H   0  0  0

+   -0.5470   -3.9054    0.0000 H   0  0  0

+   -2.9003   -3.1808    0.0000 H   0  0  0

+   -2.5046   -4.7785    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  6 13  2  0

+  7 14  1  0

+  7 15  1  0

+  8 16  2  0

+  9 17  1  0

+ 10 18  1  0

+ 11 19  2  0

+ 14 20  2  0

+ 18 21  2  0

+  9 16  1  0

+ 12 14  1  0

+ 19 21  1  0

+  4 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 21 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+105-59-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    0.0096   -0.7019   -0.1215 N   0  0  0

+   -1.0269   -0.4407    0.8861 C   0  0  0

+    1.2969   -0.6983    0.5864 C   0  0  0

+   -0.2043   -2.0737   -0.6014 C   0  0  0

+   -1.7078    0.8954    0.5828 C   0  0  0

+    2.3181    0.1100   -0.2165 C   0  0  0

+   -2.4671    0.7804   -0.6223 O   0  0  0

+    1.9513    1.4911   -0.2002 O   0  0  0

+   -1.9775   -0.6652    0.0000 H   0  0  0

+   -1.0342   -1.4175    0.0000 H   0  0  0

+    1.0096   -1.6319    0.0000 H   0  0  0

+    2.1031   -1.2498    0.0000 H   0  0  0

+   -1.1694   -1.9232    0.0000 H   0  0  0

+   -0.3548   -3.0388    0.0000 H   0  0  0

+    0.7608   -2.2242    0.0000 H   0  0  0

+   -0.7951    1.2434    0.0000 H   0  0  0

+   -1.9564    1.8400    0.0000 H   0  0  0

+    2.8143   -0.7313    0.0000 H   0  0  0

+    3.2192    0.4870    0.0000 H   0  0  0

+   -3.4329    0.6341    0.0000 H   0  0  0

+    1.7006    2.4352    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  6  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2835-97-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.0341   -0.7046   -0.0014 C   0  0  0

+   -1.2693   -0.0740   -0.0006 C   0  0  0

+    1.1328    0.0571   -0.0008 C   0  0  0

+    0.0402   -2.1022    0.0031 N   0  0  0

+   -1.3401    1.3068    0.0007 C   0  0  0

+   -2.5340   -0.8935   -0.0017 C   0  0  0

+    1.0533    1.4395    0.0005 C   0  0  0

+    2.3470   -0.5558   -0.0011 O   0  0  0

+   -0.1822    2.0615    0.0012 C   0  0  0

+   -0.8303   -2.6685    0.0000 H   0  0  0

+    0.9659   -2.5730    0.0000 H   0  0  0

+   -2.2655    1.7780    0.0000 H   0  0  0

+   -3.0987   -0.0220    0.0000 H   0  0  0

+   -3.4055   -1.4582    0.0000 H   0  0  0

+   -1.9693   -1.7650    0.0000 H   0  0  0

+    1.9215    2.0094    0.0000 H   0  0  0

+    3.2741   -1.0238    0.0000 H   0  0  0

+   -0.2399    3.0984    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  2  0

+  7  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+101688-02-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 39                          1 V2000

+    2.5462    0.0000    0.0408 C   0  0  0

+    1.0900    0.0229   -0.0233 C   0  0  0

+    3.1740   -0.4084    1.2207 C   0  0  0

+    3.6226    0.3279   -0.8917 C   0  0  0

+    0.3564   -0.3727    1.1222 C   0  0  0

+    0.4101    0.4224   -1.1792 C   0  0  0

+    4.5045   -0.3364    1.0104 O   0  0  0

+    2.4014   -0.7889    2.3240 C   0  0  0

+    4.7704    0.0958   -0.2333 C   0  0  0

+   -1.0460   -0.3570    1.0792 C   0  0  0

+    1.0465   -0.7748    2.2827 C   0  0  0

+   -0.9518    0.4297   -1.1993 C   0  0  0

+    6.1267    0.2919   -0.7937 N   0  3  0

+   -1.6865    0.0422   -0.0745 C   0  0  0

+    7.1075    0.0519   -0.1126 O   0  0  0

+    6.2617    0.6931   -1.9357 O   0  5  0

+   -3.0828    0.0589   -0.1205 N   0  0  0

+   -3.8080   -1.0432   -0.7574 C   0  0  0

+   -3.8217    1.1786    0.4682 C   0  0  0

+   -3.7468   -2.2803    0.1408 C   0  0  0

+   -3.8822    2.3330   -0.5342 C   0  0  0

+   -4.6392   -3.6368   -0.6431 Cl  0  0  0

+   -4.7916    3.7110    0.1903 Cl  0  0  0

+    3.5804    1.2052    0.0000 H   0  0  0

+    0.6429    1.2693    0.0000 H   0  0  0

+    2.5962   -1.6453    0.0000 H   0  0  0

+   -1.2923   -1.2000    0.0000 H   0  0  0

+    0.8131   -1.6215    0.0000 H   0  0  0

+   -1.1606    1.2828    0.0000 H   0  0  0

+   -4.3573   -0.3579    0.0000 H   0  0  0

+   -4.6292   -1.3547    0.0000 H   0  0  0

+   -4.6622    1.4333    0.0000 H   0  0  0

+   -4.3468    0.4746    0.0000 H   0  0  0

+   -3.1975   -2.9656    0.0000 H   0  0  0

+   -2.9256   -1.9688    0.0000 H   0  0  0

+   -3.0417    2.0783    0.0000 H   0  0  0

+   -3.3571    3.0370    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  9 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 13 16  1  0

+ 14 17  1  0

+ 17 18  1  0

+ 17 19  1  0

+ 18 20  1  0

+ 19 21  1  0

+ 20 22  1  0

+ 21 23  1  0

+  7  9  1  0

+  8 11  2  0

+ 12 14  1  0

+  4 24  1  0

+  6 25  1  0

+  8 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+609-31-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+    0.0690    0.6051    0.2891 C   0  0  0

+    0.1017   -0.8238   -0.0324 N   0  3  0

+    1.2876    1.2946   -0.3277 C   0  0  0

+   -1.2094    1.2262   -0.2774 C   0  0  0

+    0.1294   -1.6490    0.8630 O   0  0  0

+    0.1012   -1.1866   -1.1951 O   0  5  0

+    2.5543    0.8370    0.3982 C   0  0  0

+   -2.3475    0.5822    0.2988 O   0  0  0

+    0.0374    1.6147    0.0000 H   0  0  0

+    1.8438    2.1378    0.0000 H   0  0  0

+    0.5981    2.0328    0.0000 H   0  0  0

+   -0.5953    2.0282    0.0000 H   0  0  0

+   -1.8725    1.9882    0.0000 H   0  0  0

+    2.2111   -0.1130    0.0000 H   0  0  0

+    3.5043    0.4938    0.0000 H   0  0  0

+    2.8975    1.7870    0.0000 H   0  0  0

+   -3.2266    0.0847    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  2  2  0

+  6  2  1  0

+  7  3  1  0

+  8  4  1  0

+  1  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2106-54-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    0.1208   -0.5810    0.1420 C   0  0  0

+   -1.1449    0.2630   -0.0207 C   0  0  0

+    1.3506    0.2842   -0.1412 C   0  0  0

+    0.1882   -1.0733    1.4497 F   0  0  0

+    0.0864   -1.6514   -0.7581 F   0  0  0

+   -2.3746   -0.6021    0.2625 C   0  0  0

+   -1.1105    1.3335    0.8794 F   0  0  0

+   -1.2317    0.8975   -1.7061 Cl  0  0  0

+    2.6163   -0.5598    0.0214 C   0  0  0

+    1.2832    0.7765   -1.4490 F   0  0  0

+    1.3949    1.6638    1.0188 Cl  0  0  0

+   -3.6214    0.2292    0.1023 C   0  0  0

+   -2.4090   -1.6726   -0.6376 F   0  0  0

+   -2.3073   -1.0945    1.5703 F   0  0  0

+    2.6837   -1.0521    1.3292 F   0  0  0

+    2.5819   -1.6303   -0.8787 F   0  0  0

+    4.0655    0.4597   -0.3123 Cl  0  0  0

+   -3.8063    1.3161    0.8679 O   0  0  0

+   -4.4545   -0.0827   -0.7153 O   0  0  0

+   -3.9410    2.1080    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+  9 15  1  0

+  9 16  1  0

+  9 17  1  0

+ 12 18  1  0

+ 12 19  2  0

+ 18 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+103-80-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.8567    0.0037   -0.5351 C   0  0  0

+    1.5103   -1.1949   -0.3196 C   0  0  0

+    1.5126    1.1994   -0.3076 C   0  0  0

+   -0.5688    0.0074   -1.0240 C   0  0  0

+    2.8200   -1.1982    0.1234 C   0  0  0

+    2.8218    1.1960    0.1353 C   0  0  0

+   -1.5048   -0.0011    0.1570 C   0  0  0

+    3.4756   -0.0030    0.3508 C   0  0  0

+   -1.0602   -0.0092    1.2799 O   0  0  0

+   -3.2222    0.0010   -0.0966 Cl  0  0  0

+    0.9871   -2.0736    0.0000 H   0  0  0

+    0.9928    2.0800    0.0000 H   0  0  0

+   -0.0586    0.8937    0.0000 H   0  0  0

+   -1.0847    0.8903    0.0000 H   0  0  0

+    3.3399   -2.0788    0.0000 H   0  0  0

+    3.3450    2.0746    0.0000 H   0  0  0

+    4.4982   -0.0043    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

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+  7 10  1  0

+  6  8  1  0

+  2 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+951-80-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.9091    0.7084    0.0043 C   0  0  0

+   -0.7943   -0.7520    0.0022 C   0  0  0

+    0.1852    1.4669    0.0037 N   0  0  0

+   -2.1935    1.2814    0.0010 C   0  0  0

+    0.4855   -1.3343    0.0001 C   0  0  0

+   -1.9609   -1.5362    0.0028 C   0  0  0

+    1.4080    0.9354    0.0012 C   0  0  0

+   -3.3005    0.4626   -0.0040 C   0  0  0

+    1.6004   -0.4701    0.0001 C   0  0  0

+    0.6452   -2.7035   -0.0024 N   0  0  0

+   -3.1775   -0.9325    0.0053 C   0  0  0

+    2.5405    1.7767    0.0007 C   0  0  0

+   -4.5707    1.0344   -0.0073 N   0  0  0

+    2.9059   -0.9924   -0.0025 C   0  0  0

+    3.7870    1.2354   -0.0013 C   0  0  0

+    3.9717   -0.1468   -0.0029 C   0  0  0

+   -2.3071    2.3233    0.0000 H   0  0  0

+   -1.8922   -2.5821    0.0000 H   0  0  0

+   -0.1957   -3.3292    0.0000 H   0  0  0

+    1.6075   -3.1189    0.0000 H   0  0  0

+   -4.0431   -1.5235    0.0000 H   0  0  0

+    2.4206    2.8179    0.0000 H   0  0  0

+   -4.6760    2.0772    0.0000 H   0  0  0

+   -5.4212    0.4218    0.0000 H   0  0  0

+    3.0574   -2.0295    0.0000 H   0  0  0

+    4.6233    1.8672    0.0000 H   0  0  0

+    4.9436   -0.5391    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 12 15  2  0

+ 14 16  2  0

+  7  9  1  0

+  8 11  1  0

+ 15 16  1  0

+  4 17  1  0

+  6 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+224-42-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -1.1957    0.1740   -0.0030 C   0  0  0

+   -2.4888   -0.5176   -0.0022 C   0  0  0

+   -1.1642    1.5910    0.0007 C   0  0  0

+   -0.0005   -0.5427   -0.0017 C   0  0  0

+   -3.6720    0.2546    0.0024 C   0  0  0

+   -2.5728   -1.9106   -0.0054 C   0  0  0

+   -0.0011    2.2360    0.0009 N   0  0  0

+   -2.3770    2.3244    0.0054 C   0  0  0

+    1.1939    0.1742   -0.0022 C   0  0  0

+   -3.5768    1.7100    0.0058 C   0  0  0

+   -4.9135   -0.3929    0.0033 C   0  0  0

+   -3.7990   -2.5141   -0.0040 C   0  0  0

+    1.1618    1.5913   -0.0032 C   0  0  0

+    2.4877   -0.5170   -0.0002 C   0  0  0

+   -4.9640   -1.7572   -0.0003 C   0  0  0

+    2.3748    2.3253   -0.0028 C   0  0  0

+    3.6706    0.2555   -0.0001 C   0  0  0

+    2.5717   -1.9097    0.0022 C   0  0  0

+    3.5744    1.7115   -0.0069 C   0  0  0

+    4.9129   -0.3893    0.0023 C   0  0  0

+    3.8082   -2.5155    0.0044 C   0  0  0

+    4.9696   -1.7535    0.0045 C   0  0  0

+   -0.0003   -1.5892    0.0000 H   0  0  0

+   -1.7013   -2.4901    0.0000 H   0  0  0

+   -2.3401    3.3703    0.0000 H   0  0  0

+   -4.4514    2.2848    0.0000 H   0  0  0

+   -5.7982    0.1661    0.0000 H   0  0  0

+   -3.8611   -3.5588    0.0000 H   0  0  0

+   -5.8928   -2.2394    0.0000 H   0  0  0

+    2.3375    3.3712    0.0000 H   0  0  0

+    1.7008   -2.4900    0.0000 H   0  0  0

+    4.4487    2.2867    0.0000 H   0  0  0

+    5.7958    0.1726    0.0000 H   0  0  0

+    3.8736   -3.5600    0.0000 H   0  0  0

+    5.9006   -2.2315    0.0000 H   0  0  0

+  1  2  2  0

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+ 14 18  2  0

+ 16 19  2  0

+ 17 20  2  0

+ 18 21  1  0

+ 20 22  1  0

+  8 10  1  0

+  9 13  1  0

+ 12 15  1  0

+ 17 19  1  0

+ 21 22  2  0

+  4 23  1  0

+  6 24  1  0

+  8 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63019-38-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 34                          1 V2000

+    0.0469    0.7405    0.0022 C   0  0  0

+   -0.6680   -0.4720    0.0011 C   0  0  0

+    1.5104    0.6890    0.0016 C   0  0  0

+   -0.6397    1.9673   -0.0020 C   0  0  0

+   -2.1312   -0.4205    0.0011 C   0  0  0

+    0.0185   -1.6986   -0.0003 C   0  0  0

+    2.1466   -0.5735    0.0003 C   0  0  0

+    2.2806    1.8554    0.0020 C   0  0  0

+   -1.9914    2.0201   -0.0075 C   0  0  0

+   -2.7685    0.8420    0.0024 C   0  0  0

+   -2.9029   -1.5859   -0.0006 C   0  0  0

+    1.3707   -1.7508   -0.0011 C   0  0  0

+    3.5537   -0.6322   -0.0004 C   0  0  0

+    3.6429    1.7723    0.0009 C   0  0  0

+   -4.1708    0.9000    0.0022 C   0  0  0

+   -4.2645   -1.4946   -0.0011 C   0  0  0

+    4.2820    0.5381    0.0003 C   0  0  0

+    4.1883   -1.8329   -0.0014 O   0  0  0

+   -4.8951   -0.2547    0.0009 C   0  0  0

+   -0.0908    2.8630    0.0000 H   0  0  0

+   -0.5302   -2.5944    0.0000 H   0  0  0

+    1.8113    2.7952    0.0000 H   0  0  0

+   -2.4712    2.9546    0.0000 H   0  0  0

+   -2.4370   -2.5274    0.0000 H   0  0  0

+    1.8509   -2.6851    0.0000 H   0  0  0

+    4.2159    2.6527    0.0000 H   0  0  0

+   -4.6602    1.8295    0.0000 H   0  0  0

+   -4.8434   -2.3712    0.0000 H   0  0  0

+    5.3317    0.4967    0.0000 H   0  0  0

+    4.6792   -2.7616    0.0000 H   0  0  0

+   -5.9445   -0.2076    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

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+  5 11  1  0

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+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+218-01-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.4137    0.5692    0.0019 C   0  0  0

+   -0.4136   -0.5699    0.0007 C   0  0  0

+    1.8650    0.3786    0.0012 C   0  0  0

+   -0.1528    1.8560   -0.0021 C   0  0  0

+   -1.8653   -0.3790    0.0007 C   0  0  0

+    0.1529   -1.8562   -0.0010 C   0  0  0

+    2.3792   -0.9392   -0.0004 C   0  0  0

+    2.7443    1.4652    0.0025 C   0  0  0

+   -1.4932    2.0376   -0.0075 C   0  0  0

+   -2.3792    0.9390    0.0022 C   0  0  0

+   -2.7446   -1.4649   -0.0001 C   0  0  0

+    1.4938   -2.0376   -0.0020 C   0  0  0

+    3.7697   -1.1304   -0.0012 C   0  0  0

+    4.0910    1.2445    0.0022 C   0  0  0

+   -3.7691    1.1307    0.0022 C   0  0  0

+   -4.0917   -1.2438    0.0004 C   0  0  0

+    4.6006   -0.0500   -0.0004 C   0  0  0

+   -4.6007    0.0503    0.0008 C   0  0  0

+    0.4802    2.6966    0.0000 H   0  0  0

+   -0.4799   -2.6970    0.0000 H   0  0  0

+    2.3697    2.4485    0.0000 H   0  0  0

+   -1.8823    3.0153    0.0000 H   0  0  0

+   -2.3702   -2.4483    0.0000 H   0  0  0

+    1.8831   -3.0152    0.0000 H   0  0  0

+    4.1691   -2.1040    0.0000 H   0  0  0

+    4.7519    2.0633    0.0000 H   0  0  0

+   -4.1681    2.1044    0.0000 H   0  0  0

+   -4.7529   -2.0625    0.0000 H   0  0  0

+    5.6426   -0.1971    0.0000 H   0  0  0

+   -5.6426    0.1978    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+14064-55-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    1.5672   -0.3714    0.0074 C   0  0  0

+    2.4092   -1.4868    0.0067 C   0  0  0

+    2.1192    0.9121    0.0043 C   0  0  0

+    0.1040   -0.5482    0.0053 C   0  0  0

+    3.7773   -1.3137    0.0030 C   0  0  0

+    3.4896    1.0698    0.0005 C   0  0  0

+   -0.7019    0.5255    0.0060 C   0  0  0

+    4.3169   -0.0392   -0.0001 C   0  0  0

+   -2.1651    0.3487    0.0039 C   0  0  0

+    5.7866    0.1384   -0.0042 N   0  3  0

+   -3.0069    1.4644    0.0046 C   0  0  0

+   -2.7168   -0.9349   -0.0047 C   0  0  0

+    6.2646    1.2586   -0.0069 O   0  0  0

+    6.5177   -0.8358   -0.0048 O   0  5  0

+   -4.3748    1.2919    0.0021 C   0  0  0

+   -4.0868   -1.0933   -0.0071 C   0  0  0

+   -4.9152    0.0165   -0.0010 C   0  0  0

+   -6.6386   -0.1918   -0.0036 Cl  0  0  0

+    2.0055   -2.4438    0.0000 H   0  0  0

+    1.4992    1.7455    0.0000 H   0  0  0

+   -0.3037   -1.5035    0.0000 H   0  0  0

+    4.4043   -2.1418    0.0000 H   0  0  0

+    3.9014    2.0234    0.0000 H   0  0  0

+   -0.2942    1.4808    0.0000 H   0  0  0

+   -2.6029    2.4213    0.0000 H   0  0  0

+   -2.0965   -1.7680    0.0000 H   0  0  0

+   -5.0015    2.1202    0.0000 H   0  0  0

+   -4.4982   -2.0470    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+  9 12  2  0

+ 10 13  2  0

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+  2 19  1  0

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+  5 22  1  0

+  6 23  1  0

+  7 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+39413-05-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+    0.8647    0.3707    0.1524 C   0  0  0

+   -0.4055    0.7302    0.9259 C   0  0  0

+    2.0887    0.8762    0.9186 C   0  0  0

+    0.9518   -1.1258   -0.0025 C   0  0  0

+    0.8251    0.9817   -1.1388 O   0  0  0

+   -1.6111    0.2322    0.1713 C   0  0  0

+    3.3398    0.5221    0.1567 C   0  0  0

+    1.0010   -1.9114    1.0848 O   0  0  0

+    0.9774   -1.6185   -1.1054 O   0  0  0

+   -2.8428    0.4360    0.6643 O   0  0  0

+   -1.4690   -0.3504   -0.8776 O   0  0  0

+    4.5421    0.8684    0.6425 O   0  0  0

+    3.2605   -0.0735   -0.8916 O   0  0  0

+   -4.0044   -0.0438   -0.0628 C   0  0  0

+   -5.1213   -0.3825    0.9265 C   0  0  0

+   -4.4880    1.0426   -1.0255 C   0  0  0

+    0.1052    1.5150    0.0000 H   0  0  0

+   -1.0035    1.4507    0.0000 H   0  0  0

+    2.5994    1.6610    0.0000 H   0  0  0

+    1.4907    1.5967    0.0000 H   0  0  0

+    0.7645    1.9161    0.0000 H   0  0  0

+    1.0595   -2.8459    0.0000 H   0  0  0

+    5.4419    1.1276    0.0000 H   0  0  0

+   -3.6894   -0.9256    0.0000 H   0  0  0

+   -5.3930    0.5135    0.0000 H   0  0  0

+   -6.0173   -0.6542    0.0000 H   0  0  0

+   -4.8496   -1.2785    0.0000 H   0  0  0

+   -3.6326    1.4234    0.0000 H   0  0  0

+   -4.8688    1.8980    0.0000 H   0  0  0

+   -5.3434    0.6618    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  4  9  2  0

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+ 12 23  1  0

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+ 15 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6149-34-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.2811   -1.0810   -0.0320 C   0  0  0

+   -1.0050   -1.6259   -0.0524 N   0  0  0

+    0.8987   -0.7990    1.1804 C   0  0  0

+    0.9478   -0.8252   -1.2236 C   0  0  0

+   -2.1228   -0.7830   -0.0312 C   0  0  0

+    2.1702   -0.2609    1.1969 C   0  0  0

+    2.2195   -0.2869   -1.1996 C   0  0  0

+   -3.3953   -1.3208    0.1097 C   0  0  0

+   -1.9585    0.5915   -0.1452 C   0  0  0

+    2.8290   -0.0026    0.0085 C   0  0  0

+   -4.4977   -0.4894    0.1312 C   0  0  0

+   -3.0606    1.4226   -0.1237 C   0  0  0

+    4.1921    0.5743    0.0301 N   0  3  0

+   -4.3338    0.8843    0.0119 C   0  0  0

+    4.7735    0.8024   -1.0155 O   0  0  0

+    4.7321    0.8210    1.0936 O   0  5  0

+   -5.4513    1.7269    0.0332 N   0  0  0

+   -1.1317   -2.6538    0.0000 H   0  0  0

+    0.4818    0.1490    0.0000 H   0  0  0

+    1.3352   -1.7857    0.0000 H   0  0  0

+    1.7793    0.6981    0.0000 H   0  0  0

+    2.6403   -1.2332    0.0000 H   0  0  0

+   -3.5225   -2.3486    0.0000 H   0  0  0

+   -1.0058    0.9975    0.0000 H   0  0  0

+   -5.4504   -0.8955    0.0000 H   0  0  0

+   -2.9335    2.4504    0.0000 H   0  0  0

+   -5.3248    2.7548    0.0000 H   0  0  0

+   -6.4047    1.3225    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

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+  9 12  2  0

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+  8 23  1  0

+  9 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+965-52-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+   -2.4280   -0.0315   -0.0042 C   0  0  0

+   -3.5562   -0.7791   -0.0055 O   0  0  0

+   -2.8534    1.3820    0.0036 C   0  0  0

+   -1.1298   -0.5004   -0.0041 C   0  0  0

+   -4.6227    0.0251    0.0007 C   0  0  0

+   -4.2166    1.3616    0.0064 C   0  0  0

+   -0.1061    0.3629   -0.0027 N   0  0  0

+   -6.0360   -0.4352    0.0013 N   0  3  0

+    1.1072   -0.0753   -0.0026 N   0  0  0

+   -6.9417    0.3792    0.0072 O   0  0  0

+   -6.3295   -1.8204   -0.0048 O   0  5  0

+    2.1375    0.7935   -0.0012 C   0  0  0

+    3.5235    0.2929   -0.0011 C   0  0  0

+    1.9236    1.9895    0.0000 O   0  0  0

+    4.5944    1.1929    0.0003 C   0  0  0

+    3.7722   -1.0841    0.0034 C   0  0  0

+    5.8874    0.7209    0.0009 C   0  0  0

+    5.0679   -1.5471    0.0039 C   0  0  0

+    6.1299   -0.6485    0.0000 C   0  0  0

+    7.4058   -1.1094    0.0001 O   0  0  0

+   -2.2437    2.2151    0.0000 H   0  0  0

+   -0.9480   -1.5166    0.0000 H   0  0  0

+   -4.8376    2.1863    0.0000 H   0  0  0

+    1.2890   -1.0915    0.0000 H   0  0  0

+    4.4152    2.2096    0.0000 H   0  0  0

+    2.9847   -1.7516    0.0000 H   0  0  0

+    6.6783    1.3844    0.0000 H   0  0  0

+    5.2522   -2.5629    0.0000 H   0  0  0

+    8.3767   -1.4601    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  2  0

+  8 11  1  0

+  9 12  1  0

+ 12 13  1  0

+ 12 14  2  0

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+ 15 17  1  0

+ 16 18  2  0

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+  5  6  2  0

+ 18 19  1  0

+  3 21  1  0

+  4 22  1  0

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+  9 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 20 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+82-33-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -1.0472   -0.4092    0.0445 C   0  0  0

+   -0.3657   -1.6398    0.0179 C   0  0  0

+   -0.2860    0.8457    0.2289 C   0  0  0

+   -2.4297   -0.3828   -0.1086 C   0  0  0

+    1.1051   -1.6660    0.1744 C   0  0  0

+   -1.0805   -2.8207   -0.1556 C   0  0  0

+    1.1784    0.8257    0.0790 C   0  0  0

+   -0.8628    1.8811    0.5014 O   0  0  0

+   -3.1246   -1.5659   -0.2858 C   0  0  0

+   -3.1551    0.9072   -0.0814 N   0  3  0

+    1.8626   -0.4097    0.0523 C   0  0  0

+    1.6814   -2.7128    0.4008 O   0  0  0

+   -2.4556   -2.7768   -0.3014 C   0  0  0

+    1.9004    2.0164   -0.0379 C   0  0  0

+   -4.1438    1.0353    0.6182 O   0  0  0

+   -2.7631    1.8406   -0.7586 O   0  5  0

+    3.2526   -0.4250   -0.0904 C   0  0  0

+    3.2913    1.9737   -0.1797 C   0  0  0

+    1.2406    3.2355   -0.0129 N   0  0  0

+    3.9519    0.7809   -0.2056 C   0  0  0

+    3.9360   -1.6310   -0.1174 N   0  0  0

+   -0.5845   -3.7344    0.0000 H   0  0  0

+   -4.1642   -1.5522    0.0000 H   0  0  0

+   -2.9981   -3.6637    0.0000 H   0  0  0

+    3.8328    2.8612    0.0000 H   0  0  0

+    1.7850    4.1212    0.0000 H   0  0  0

+    0.2013    3.2641    0.0000 H   0  0  0

+    4.9915    0.7706    0.0000 H   0  0  0

+    3.4089   -2.5271    0.0000 H   0  0  0

+    4.9756   -1.6394    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  2  0

+  7 14  2  0

+ 10 15  2  0

+ 10 16  1  0

+ 11 17  2  0

+ 14 18  1  0

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+ 17 20  1  0

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+  7 11  1  0

+  9 13  1  0

+ 18 20  2  0

+  6 22  1  0

+  9 23  1  0

+ 13 24  1  0

+ 18 25  1  0

+ 19 26  1  0

+ 19 27  1  0

+ 20 28  1  0

+ 21 29  1  0

+ 21 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+36712-35-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.0333   -0.8143    0.0791 C   0  0  0

+   -1.5029   -1.0033    0.1600 C   0  0  0

+    0.5473    0.3626    0.5479 C   0  0  0

+    0.7717   -1.8151   -0.4607 C   0  0  0

+   -2.3585   -0.1191   -0.4935 C   0  0  0

+   -2.0319   -2.0691    0.8853 C   0  0  0

+    1.9145    0.5331    0.4701 C   0  0  0

+   -0.3009    1.4281    1.1279 N   0  3  0

+    2.1382   -1.6340   -0.5336 C   0  0  0

+   -3.7248   -0.2997   -0.4148 C   0  0  0

+   -1.8036    1.0120   -1.2704 N   0  3  0

+   -3.3994   -2.2401    0.9573 C   0  0  0

+    2.7085   -0.4616   -0.0721 C   0  0  0

+    0.2077    2.4562    1.5373 O   0  0  0

+   -1.5076    1.2766    1.1956 O   0  5  0

+   -4.2446   -1.3558    0.3111 C   0  0  0

+   -2.5527    1.7843   -1.8413 O   0  0  0

+   -0.5979    1.1705   -1.3388 O   0  5  0

+    4.1744   -0.2731   -0.1529 N   0  3  0

+    4.8755   -1.1474   -0.6298 O   0  0  0

+    4.6795    0.7564    0.2576 O   0  5  0

+    0.4187   -2.6968    0.0000 H   0  0  0

+   -1.4822   -2.8436    0.0000 H   0  0  0

+    2.2725    1.4128    0.0000 H   0  0  0

+    2.6938   -2.4042    0.0000 H   0  0  0

+   -4.2785    0.4719    0.0000 H   0  0  0

+   -3.7177   -3.1349    0.0000 H   0  0  0

+   -5.1833   -1.5003    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  8 15  1  0

+ 10 16  2  0

+ 11 17  2  0

+ 11 18  1  0

+ 13 19  1  0

+ 19 20  2  0

+ 19 21  1  0

+  9 13  2  0

+ 12 16  1  0

+  4 22  1  0

+  6 23  1  0

+  7 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24424-99-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 32                          1 V2000

+    3.5885    0.0992   -0.0093 C   0  0  0

+    2.3307    0.8191    0.0802 O   0  0  0

+    3.6239   -0.7060   -1.3098 C   0  0  0

+    4.7490    1.0962    0.0050 C   0  0  0

+    3.7181   -0.8513    1.1827 C   0  0  0

+    1.1665    0.1465    0.0402 C   0  0  0

+    0.0000    0.8204    0.0000 O   0  0  0

+    1.1665   -1.0676    0.0402 O   0  0  0

+   -1.1665    0.1465   -0.0402 C   0  0  0

+   -2.3307    0.8191   -0.0803 O   0  0  0

+   -1.1665   -1.0676   -0.0401 O   0  0  0

+   -3.5885    0.0992    0.0092 C   0  0  0

+   -3.7181   -0.8513   -1.1827 C   0  0  0

+   -3.6239   -0.7060    1.3098 C   0  0  0

+   -4.7490    1.0962   -0.0050 C   0  0  0

+    2.6165   -0.7503    0.0000 H   0  0  0

+    3.6682   -1.7134    0.0000 H   0  0  0

+    4.6313   -0.6617    0.0000 H   0  0  0

+    5.4061    0.3313    0.0000 H   0  0  0

+    5.5139    1.7533    0.0000 H   0  0  0

+    4.0919    1.8611    0.0000 H   0  0  0

+    2.7189   -0.9875    0.0000 H   0  0  0

+    3.8543   -1.8505    0.0000 H   0  0  0

+    4.7173   -0.7151    0.0000 H   0  0  0

+   -4.7173   -0.7151    0.0000 H   0  0  0

+   -3.8543   -1.8505    0.0000 H   0  0  0

+   -2.7189   -0.9875    0.0000 H   0  0  0

+   -4.6313   -0.6617    0.0000 H   0  0  0

+   -3.6682   -1.7134    0.0000 H   0  0  0

+   -2.6165   -0.7503    0.0000 H   0  0  0

+   -4.0919    1.8611    0.0000 H   0  0  0

+   -5.5139    1.7533    0.0000 H   0  0  0

+   -5.4061    0.3313    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  6  7  1  0

+  6  8  2  0

+  7  9  1  0

+  9 10  1  0

+  9 11  2  0

+ 10 12  1  0

+ 12 13  1  0

+ 12 14  1  0

+ 12 15  1  0

+  3 16  1  0

+  3 17  1  0

+  3 18  1  0

+  4 19  1  0

+  4 20  1  0

+  4 21  1  0

+  5 22  1  0

+  5 23  1  0

+  5 24  1  0

+ 13 25  1  0

+ 13 26  1  0

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+ 14 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 15 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+87-90-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    0.6579   -1.1763   -0.0003 C   0  0  0

+   -0.6897   -1.1579   -0.0004 N   0  0  0

+    1.3476   -0.0183   -0.0003 N   0  0  0

+    1.2511   -2.2368    0.0048 O   0  0  0

+   -1.3476    0.0183   -0.0005 C   0  0  0

+   -1.5648   -2.6270   -0.0010 Cl  0  0  0

+    0.6897    1.1579   -0.0004 C   0  0  0

+    3.0575   -0.0416   -0.0008 Cl  0  0  0

+   -0.6579    1.1763    0.0000 N   0  0  0

+   -2.5627    0.0349   -0.0005 O   0  0  0

+    1.3115    2.2019   -0.0012 O   0  0  0

+   -1.4927    2.6687    0.0011 Cl  0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  2  0

+  7 11  2  0

+  9 12  1  0

+  7  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+101-18-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    0.4507    0.7782    1.0811 N   0  0  0

+   -0.8001    0.6165    0.4800 C   0  0  0

+    1.5968    0.2847    0.4527 C   0  0  0

+   -1.5396   -0.5349    0.7131 C   0  0  0

+   -1.3082    1.6106   -0.3478 C   0  0  0

+    2.8165    0.3005    1.1172 C   0  0  0

+    1.5181   -0.2283   -0.8362 C   0  0  0

+   -2.7800   -0.6916    0.1149 C   0  0  0

+   -2.5446    1.4504   -0.9419 C   0  0  0

+    3.9475   -0.1882    0.4931 C   0  0  0

+    2.6527   -0.7153   -1.4542 C   0  0  0

+   -3.5067   -1.8174    0.3414 O   0  0  0

+   -3.2797    0.3019   -0.7152 C   0  0  0

+    3.8667   -0.6928   -0.7917 C   0  0  0

+    0.5790    1.6953    0.0000 H   0  0  0

+   -1.0455   -1.3181    0.0000 H   0  0  0

+   -0.8767    2.4300    0.0000 H   0  0  0

+    2.9982    1.2085    0.0000 H   0  0  0

+    0.7084   -0.6776    0.0000 H   0  0  0

+   -3.0405    2.2324    0.0000 H   0  0  0

+    4.7592    0.2574    0.0000 H   0  0  0

+    2.4747   -1.6241    0.0000 H   0  0  0

+   -4.0089   -2.5954    0.0000 H   0  0  0

+   -4.2045    0.3497    0.0000 H   0  0  0

+    4.4740   -1.3919    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  2  0

+  5  2  1  0

+  6  3  2  0

+  7  3  1  0

+  8  4  1  0

+  9  5  2  0

+ 10  6  1  0

+ 11  7  2  0

+ 12  8  1  0

+ 13  8  2  0

+ 14 10  2  0

+  9 13  1  0

+ 11 14  1  0

+  1 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5806-00-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -1.7343   -0.7399    0.1775 C   0  0  0

+   -2.6496    0.3017    0.2814 C   0  0  0

+   -0.3863   -0.5162    0.4551 N   0  0  0

+   -2.1676   -2.0062   -0.1981 C   0  0  0

+   -3.9834    0.0762    0.0063 C   0  0  0

+   -2.1860    1.6752    0.6933 C   0  0  0

+    0.5203   -0.9679   -0.3437 N   0  3  0

+   -3.5043   -2.2252   -0.4666 C   0  0  0

+   -4.4099   -1.1842   -0.3724 C   0  0  0

+   -4.9586    1.1842    0.1170 N   0  3  0

+    1.8156   -0.9672    0.0361 C   0  0  0

+    0.2075   -1.3950   -1.4407 O   0  5  0

+   -5.7631    1.1983    1.0313 O   0  0  0

+   -4.9565    2.0818   -0.7063 O   0  5  0

+    2.6229    0.1536   -0.2099 C   0  0  0

+    2.3619   -2.0854    0.6846 C   0  0  0

+    3.9438    0.1446    0.1815 C   0  0  0

+    2.0472    1.3630   -0.9004 C   0  0  0

+    3.6847   -2.0751    1.0682 C   0  0  0

+    4.4753   -0.9661    0.8154 C   0  0  0

+    4.7977    1.3257   -0.0767 N   0  3  0

+    5.6640    1.2757   -0.9315 O   0  0  0

+    4.6342    2.3476    0.5655 O   0  5  0

+   -1.5215   -2.7706    0.0000 H   0  0  0

+   -1.2377    1.3551    0.0000 H   0  0  0

+   -1.8659    2.6235    0.0000 H   0  0  0

+   -3.1343    1.9953    0.0000 H   0  0  0

+   -3.8439   -3.1667    0.0000 H   0  0  0

+   -5.3918   -1.3780    0.0000 H   0  0  0

+    1.8351   -2.9364    0.0000 H   0  0  0

+    2.9509    1.7932    0.0000 H   0  0  0

+    1.6170    2.2667    0.0000 H   0  0  0

+    1.1435    0.9328    0.0000 H   0  0  0

+    4.1466   -2.9630    0.0000 H   0  0  0

+    5.4724   -1.0526    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

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+ 10 13  2  0

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+ 15 17  1  0

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+  8  9  2  0

+ 19 20  1  0

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+  8 28  1  0

+  9 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+115664-51-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.2458   -1.2443   -0.0024 C   0  0  0

+   -1.5214   -0.6353   -0.0020 C   0  0  0

+    0.9281   -0.4638   -0.0016 C   0  0  0

+   -0.1498   -2.6547    0.0024 C   0  0  0

+   -1.6515    0.7681   -0.0009 C   0  0  0

+   -2.6786   -1.4473   -0.0023 C   0  0  0

+    0.8259    1.0056   -0.0005 C   0  0  0

+    2.1686   -1.0930   -0.0015 C   0  0  0

+   -1.3286   -3.4389    0.0078 C   0  0  0

+    1.1144   -3.2544    0.0021 C   0  0  0

+   -0.4454    1.6122   -0.0001 C   0  0  0

+   -2.9248    1.3394    0.0000 C   0  0  0

+   -2.5473   -2.8568   -0.0026 C   0  0  0

+   -3.9416   -0.8427   -0.0018 C   0  0  0

+    1.9703    1.8029    0.0004 C   0  0  0

+    2.2509   -2.4747   -0.0016 C   0  0  0

+    3.4067   -0.2812   -0.0006 N   0  3  0

+   -0.5456    3.0038    0.0010 C   0  0  0

+   -4.0542    0.5288   -0.0003 C   0  0  0

+   -3.0609    2.6905    0.0016 O   0  0  0

+    1.8493    3.1751    0.0015 C   0  0  0

+    3.9162    0.0535   -1.0551 O   0  0  0

+    3.9157    0.0521    1.0545 O   0  5  0

+    0.5971    3.7728    0.0017 C   0  0  0

+   -1.2547   -4.4828    0.0000 H   0  0  0

+    1.1972   -4.2977    0.0000 H   0  0  0

+   -3.4057   -3.4555    0.0000 H   0  0  0

+   -4.8035   -1.4363    0.0000 H   0  0  0

+    2.9184    1.3598    0.0000 H   0  0  0

+    3.1910   -2.9346    0.0000 H   0  0  0

+   -1.4865    3.4621    0.0000 H   0  0  0

+   -5.0041    0.9681    0.0000 H   0  0  0

+   -3.1658    3.7318    0.0000 H   0  0  0

+    2.7091    3.7718    0.0000 H   0  0  0

+    0.5202    4.8165    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

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+  6 13  1  0

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+ 15 21  2  0

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+  7 11  2  0

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+ 10 16  1  0

+ 14 19  2  0

+ 21 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+ 24 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3118-97-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 39                          1 V2000

+    2.3810    0.5119    0.0542 C   0  0  0

+    1.3061   -0.4428    0.3231 C   0  0  0

+    3.7004    0.0270   -0.1163 C   0  0  0

+    2.1304    1.8853   -0.0427 C   0  0  0

+    0.0266   -0.0183    0.4934 N   0  0  0

+    1.6244   -1.8014    0.4015 C   0  0  0

+    3.9495   -1.3541   -0.0239 C   0  0  0

+    4.7378    0.9388   -0.3750 C   0  0  0

+    3.1606    2.7424   -0.2951 C   0  0  0

+   -0.9338   -0.5904   -0.1503 N   0  0  0

+    2.9396   -2.2288    0.2261 C   0  0  0

+    0.6477   -2.7096    0.6502 O   0  0  0

+    4.4602    2.2697   -0.4575 C   0  0  0

+   -2.2057   -0.0989   -0.0589 C   0  0  0

+   -3.2676   -0.7830   -0.6567 C   0  0  0

+   -2.4517    1.0877    0.6381 C   0  0  0

+   -4.5486   -0.2810   -0.5597 C   0  0  0

+   -3.0136   -2.0657   -1.4058 C   0  0  0

+   -3.7377    1.5772    0.7265 C   0  0  0

+   -4.7836    0.8968    0.1273 C   0  0  0

+   -6.1862    1.4389    0.2282 C   0  0  0

+    1.1691    2.2342    0.0000 H   0  0  0

+    4.9139   -1.6945    0.0000 H   0  0  0

+    5.7079    0.6151    0.0000 H   0  0  0

+    2.9850    3.7499    0.0000 H   0  0  0

+    3.1426   -3.2311    0.0000 H   0  0  0

+   -0.1012   -3.4060    0.0000 H   0  0  0

+    5.2332    2.9392    0.0000 H   0  0  0

+   -1.6733    1.7510    0.0000 H   0  0  0

+   -5.3327   -0.9376    0.0000 H   0  0  0

+   -4.0168   -2.2644    0.0000 H   0  0  0

+   -2.8149   -3.0689    0.0000 H   0  0  0

+   -2.0104   -1.8670    0.0000 H   0  0  0

+   -3.8464    2.5941    0.0000 H   0  0  0

+   -5.8175    2.3928    0.0000 H   0  0  0

+   -7.1401    1.8076    0.0000 H   0  0  0

+   -6.5549    0.4850    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  8 13  2  0

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+ 14 15  2  0

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+ 15 17  1  0

+ 15 18  1  0

+ 16 19  2  0

+ 17 20  2  0

+ 20 21  1  0

+  7 11  1  0

+  9 13  1  0

+ 19 20  1  0

+  4 22  1  0

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+  9 25  1  0

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+ 13 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 21 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88-89-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.4974    1.2003    0.0288 C   0  0  0

+   -1.1919   -0.0001    0.0021 C   0  0  0

+    0.8843    1.1978    0.0282 C   0  0  0

+   -1.2357    2.4830    0.0518 N   0  3  0

+   -0.4969   -1.2006   -0.0251 C   0  0  0

+   -2.5509   -0.0002    0.0023 O   0  0  0

+    1.5745    0.0003    0.0010 C   0  0  0

+   -0.8650    3.4116   -0.6437 O   0  0  0

+   -2.2140    2.6098    0.7662 O   0  5  0

+    0.8844   -1.1978   -0.0256 C   0  0  0

+   -1.2349   -2.4834   -0.0532 N   0  3  0

+    3.0547    0.0005   -0.0001 N   0  3  0

+   -0.8662   -3.4135    0.6414 O   0  0  0

+   -2.2111   -2.6088   -0.7708 O   0  5  0

+    3.6638   -1.0540   -0.0241 O   0  0  0

+    3.6636    1.0551    0.0229 O   0  5  0

+    1.4035    2.0945    0.0000 H   0  0  0

+   -3.5870   -0.0003    0.0000 H   0  0  0

+    1.4038   -2.0943    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  7 12  1  0

+ 11 13  2  0

+ 11 14  1  0

+ 12 15  2  0

+ 12 16  1  0

+  7 10  1  0

+  3 17  1  0

+  6 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+206-44-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 29                          1 V2000

+   -0.8368   -0.0410    0.0020 C   0  0  0

+   -0.1117   -1.1142    0.0012 C   0  0  0

+   -0.0582    1.1982    0.0013 C   0  0  0

+   -2.3001   -0.0235   -0.0023 C   0  0  0

+    1.3056   -0.7184   -0.0004 C   0  0  0

+   -0.8253   -2.4074    0.0027 C   0  0  0

+    1.3475    0.7651    0.0004 C   0  0  0

+   -0.7137    2.3340    0.0013 C   0  0  0

+   -2.9351   -1.1709   -0.0067 C   0  0  0

+   -2.9468    1.3000   -0.0016 C   0  0  0

+    2.4283   -1.3987   -0.0018 C   0  0  0

+   -2.1446   -2.4200    0.0042 C   0  0  0

+    2.4975    1.3908    0.0005 C   0  0  0

+   -2.1838    2.3764    0.0014 C   0  0  0

+    3.7215   -0.6930   -0.0015 C   0  0  0

+    3.7557    0.6227   -0.0008 C   0  0  0

+   -0.2628   -3.3499    0.0000 H   0  0  0

+   -0.1512    3.2765    0.0000 H   0  0  0

+   -4.0323   -1.2031    0.0000 H   0  0  0

+   -4.0408    1.3889    0.0000 H   0  0  0

+    2.4035   -2.4960    0.0000 H   0  0  0

+   -2.6694   -3.3840    0.0000 H   0  0  0

+    2.5248    2.4881    0.0000 H   0  0  0

+   -2.6737    3.3586    0.0000 H   0  0  0

+    4.6580   -1.2654    0.0000 H   0  0  0

+    4.7198    1.1474    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  6 12  2  0

+  7 13  2  0

+  8 14  1  0

+ 11 15  1  0

+ 13 16  1  0

+  5  7  1  0

+  9 12  1  0

+ 10 14  2  0

+ 15 16  2  0

+  6 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-12-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  6  5                          1 V2000

+    0.0034   -0.4557    0.0000 C   0  0  0

+   -1.1842    0.1815    0.0000 N   0  0  0

+    1.0344    0.1831    0.0000 O   0  0  0

+    0.0333   -1.4155    0.0000 H   0  0  0

+   -1.2141    1.1413    0.0000 H   0  0  0

+   -2.0004   -0.3243    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+96563-11-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.2462   -0.6294    0.0131 C   0  0  0

+   -1.2375   -0.6078    0.0012 C   0  0  0

+    0.7301    0.6617   -0.1789 C   0  0  0

+    1.1481   -1.6819    0.1825 C   0  0  0

+   -1.6807    0.6966   -0.1982 C   0  0  0

+   -2.1726   -1.6338    0.1505 C   0  0  0

+   -0.4612    1.5767   -0.3239 C   0  0  0

+    2.0879    0.8985   -0.2067 C   0  0  0

+    2.5048   -1.4383    0.1529 C   0  0  0

+   -3.0309    0.9720   -0.2476 C   0  0  0

+   -3.5212   -1.3491    0.0997 C   0  0  0

+   -0.4555    2.6049    0.8091 C   0  0  0

+    2.9782   -0.1508   -0.0431 C   0  0  0

+   -3.9521   -0.0496   -0.0989 C   0  0  0

+    4.3086    0.0823   -0.0706 F   0  0  0

+    0.8011   -2.6556    0.0000 H   0  0  0

+   -1.8555   -2.6177    0.0000 H   0  0  0

+    0.4673    2.0311    0.0000 H   0  0  0

+    2.4397    1.8705    0.0000 H   0  0  0

+    3.1692   -2.2302    0.0000 H   0  0  0

+   -3.3540    1.9539    0.0000 H   0  0  0

+   -4.2100   -2.1199    0.0000 H   0  0  0

+    0.5782    2.5992    0.0000 H   0  0  0

+   -0.4498    3.6386    0.0000 H   0  0  0

+   -1.4892    2.6106    0.0000 H   0  0  0

+   -4.9638    0.1626    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  8 13  2  0

+ 10 14  2  0

+ 13 15  1  0

+  5  7  1  0

+  9 13  1  0

+ 11 14  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64920-31-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+   -0.1466    0.6001   -0.1708 C   0  0  0

+   -0.9456   -0.5527   -0.0027 C   0  0  0

+    1.2564    0.4576   -0.2242 C   0  0  0

+   -0.7560    1.8671   -0.2879 C   0  0  0

+   -2.4024   -0.3973    0.0495 C   0  0  0

+   -0.3429   -1.8075    0.1094 C   0  0  0

+    1.8279   -0.8043   -0.1124 C   0  0  0

+    2.1309    1.6325   -0.3967 C   0  0  0

+   -2.0973    2.0114   -0.2450 C   0  0  0

+   -2.9520    0.8990   -0.0699 C   0  0  0

+   -3.2483   -1.4960    0.2130 C   0  0  0

+    1.0282   -1.9242    0.0546 C   0  0  0

+    3.3272   -0.9419   -0.1739 C   0  0  2

+    3.4145    1.5463   -0.0698 C   0  0  0

+   -4.3445    1.0578   -0.0223 C   0  0  0

+   -4.6005   -1.3082    0.2556 C   0  0  0

+    3.9864    0.2698    0.4819 C   0  0  1

+    3.7419   -1.0293   -1.5387 O   0  0  0

+   -5.1452   -0.0347    0.1384 C   0  0  0

+    3.7717    0.2227    1.8939 O   0  0  0

+   -0.1561    2.7166    0.0000 H   0  0  0

+   -0.9335   -2.6635    0.0000 H   0  0  0

+    1.6955    2.5769    0.0000 H   0  0  0

+   -2.5063    2.9675    0.0000 H   0  0  0

+   -2.8545   -2.4585    0.0000 H   0  0  0

+    1.4645   -2.8682    0.0000 H   0  0  0

+    3.1722   -1.9702    0.0000 H   0  0  0

+    4.0088    2.3997    0.0000 H   0  0  0

+   -4.7613    2.0106    0.0000 H   0  0  0

+   -5.2318   -2.1346    0.0000 H   0  0  0

+    5.0256    0.2298    0.0000 H   0  0  0

+    4.7595   -1.2438    0.0000 H   0  0  0

+   -6.1784    0.0838    0.0000 H   0  0  0

+    2.7559   -0.0001    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+ 10 15  1  0

+ 11 16  2  0

+ 13 17  1  0

+ 13 18  1  0

+ 15 19  2  0

+ 17 20  1  0

+  7 12  1  0

+  9 10  1  0

+ 14 17  1  0

+ 16 19  1  0

+  4 21  1  0

+  6 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55-18-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+   -0.1824    0.0069    0.0795 N   0  0  0

+   -1.5293    0.2305    0.6106 C   0  0  0

+    0.4941    1.0672   -0.6717 C   0  0  0

+    0.4101   -1.1217    0.2779 N   0  0  0

+   -2.5655   -0.1982   -0.4303 C   0  0  0

+    1.2970    1.9428    0.2925 C   0  0  0

+    1.5299   -1.3075   -0.1637 O   0  0  0

+   -1.0876    1.0343    0.0000 H   0  0  0

+   -2.1411    0.9138    0.0000 H   0  0  0

+    0.1683    1.9245    0.0000 H   0  0  0

+   -0.4182    1.1609    0.0000 H   0  0  0

+   -2.9161    0.6493    0.0000 H   0  0  0

+   -3.4130   -0.5488    0.0000 H   0  0  0

+   -2.2149   -1.0457    0.0000 H   0  0  0

+    1.9730    1.3230    0.0000 H   0  0  0

+    1.9169    2.6188    0.0000 H   0  0  0

+    0.6210    2.5627    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  6 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+90-44-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -1.2559    0.9156    0.1605 C   0  0  0

+   -1.2666   -0.4730    0.0385 C   0  0  0

+    0.0001    1.6818    0.4436 C   0  0  0

+   -2.4473    1.6093    0.0209 C   0  0  0

+   -0.0001   -1.2274    0.1707 C   0  0  0

+   -2.4597   -1.1526   -0.2104 C   0  0  0

+    1.2564    0.9155    0.1619 C   0  0  0

+   -3.6265    0.9342   -0.2280 C   0  0  0

+    1.2666   -0.4733    0.0380 C   0  0  0

+   -0.0002   -2.4245    0.3813 O   0  0  0

+   -3.6364   -0.4450   -0.3431 C   0  0  0

+    2.4474    1.6089    0.0228 C   0  0  0

+    2.4591   -1.1527   -0.2115 C   0  0  0

+    3.6266    0.9337   -0.2283 C   0  0  0

+    3.6364   -0.4451   -0.3436 C   0  0  0

+    0.6711    2.4685    0.0000 H   0  0  0

+   -0.6709    2.4685    0.0000 H   0  0  0

+   -2.4435    2.6433    0.0000 H   0  0  0

+   -2.4719   -2.1865    0.0000 H   0  0  0

+   -4.5191    1.4560    0.0000 H   0  0  0

+   -4.5382   -0.9508    0.0000 H   0  0  0

+    2.4437    2.6429    0.0000 H   0  0  0

+    2.4712   -2.1866    0.0000 H   0  0  0

+    4.5193    1.4555    0.0000 H   0  0  0

+    4.5382   -0.9510    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  2  0

+  6 11  2  0

+  7 12  2  0

+  9 13  2  0

+ 12 14  1  0

+ 13 15  1  0

+  7  9  1  0

+  8 11  1  0

+ 14 15  2  0

+  3 16  1  0

+  3 17  1  0

+  4 18  1  0

+  6 19  1  0

+  8 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+120-32-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+   -0.3268   -0.6092   -0.6975 C   0  0  0

+   -0.5620   -1.7846    0.0002 C   0  0  0

+    0.9338   -0.4532   -1.5085 C   0  0  0

+   -1.2515    0.4164   -0.6532 C   0  0  0

+   -1.7236   -1.9260    0.7458 C   0  0  0

+    0.3439   -2.7968   -0.0467 O   0  0  0

+    2.0169    0.1395   -0.6444 C   0  0  0

+   -2.4116    0.2714    0.0865 C   0  0  0

+   -2.6432   -0.8965    0.7918 C   0  0  0

+    2.8579   -0.6889    0.0753 C   0  0  0

+    2.1731    1.5111   -0.5759 C   0  0  0

+   -3.5718    1.5617    0.1411 Cl  0  0  0

+    3.8512   -0.1453    0.8678 C   0  0  0

+    3.1667    2.0549    0.2169 C   0  0  0

+    4.0038    1.2269    0.9409 C   0  0  0

+    0.6864   -1.3315    0.0000 H   0  0  0

+    1.6477   -1.0215    0.0000 H   0  0  0

+   -0.9331    1.2716    0.0000 H   0  0  0

+   -2.0453   -2.7799    0.0000 H   0  0  0

+    0.9525   -3.4768    0.0000 H   0  0  0

+   -3.5235   -1.1370    0.0000 H   0  0  0

+    2.7319   -1.5927    0.0000 H   0  0  0

+    1.4157    2.0201    0.0000 H   0  0  0

+    4.6092   -0.6533    0.0000 H   0  0  0

+    3.2937    2.9585    0.0000 H   0  0  0

+    4.8641    1.5313    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  7 10  1  0

+  7 11  2  0

+  8 12  1  0

+ 10 13  2  0

+ 11 14  1  0

+ 13 15  1  0

+  8  9  1  0

+ 14 15  2  0

+  3 16  1  0

+  3 17  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+42397-64-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.5373   -0.3047   -0.0010 C   0  0  0

+   -0.5751    0.3774   -0.0022 C   0  0  0

+    1.8367    0.3933   -0.0020 C   0  0  0

+    0.5130   -1.7785    0.0076 C   0  0  0

+   -1.8777   -0.3124   -0.0007 C   0  0  0

+   -0.5421    1.8521   -0.0046 C   0  0  0

+    3.0561   -0.4338    0.0001 C   0  0  0

+    1.8713    1.7046   -0.0039 C   0  0  0

+   -0.7847   -2.4744    0.0137 C   0  0  0

+    1.6496   -2.4346    0.0092 C   0  0  0

+   -2.9779    0.4032   -0.0014 C   0  0  0

+   -1.9096   -1.7846    0.0020 C   0  0  0

+    0.6110    2.4774   -0.0056 C   0  0  0

+   -1.8322    2.5639   -0.0052 C   0  0  0

+    2.9461   -1.7451    0.0027 C   0  0  0

+    4.2788    0.1502   -0.0012 N   0  3  0

+   -2.9511    1.8714   -0.0042 C   0  0  0

+   -4.1748   -0.2321    0.0000 N   0  3  0

+    5.1229   -0.2059   -0.8037 O   0  0  0

+    4.5337    1.0312    0.8003 O   0  5  0

+   -4.9821   -0.0119   -0.8850 O   0  0  0

+   -4.4433   -1.0233    0.8862 O   0  5  0

+    2.7645    2.1893    0.0000 H   0  0  0

+   -0.8141   -3.4902    0.0000 H   0  0  0

+    1.6319   -3.4507    0.0000 H   0  0  0

+   -2.8017   -2.2714    0.0000 H   0  0  0

+    0.6380    3.4933    0.0000 H   0  0  0

+   -1.8576    3.5798    0.0000 H   0  0  0

+    3.7946   -2.3045    0.0000 H   0  0  0

+   -3.8343    2.3741    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  5 12  1  0

+  6 13  2  0

+  6 14  1  0

+  7 15  2  0

+  7 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 16 19  2  0

+ 16 20  1  0

+ 18 21  2  0

+ 18 22  1  0

+  8 13  1  0

+  9 12  2  0

+ 10 15  1  0

+ 14 17  2  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+758-17-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.5031    0.0280   -0.0013 N   0  0  0

+   -0.6783    0.6766    0.0010 C   0  0  0

+    1.7558    0.7875    0.0003 C   0  0  0

+    0.5324   -1.3377    0.0005 N   0  0  0

+   -1.7154    0.0478   -0.0003 O   0  0  0

+   -0.7002    1.6940    0.0000 H   0  0  0

+    2.2834   -0.0827    0.0000 H   0  0  0

+    2.6260    1.3151    0.0000 H   0  0  0

+    1.2282    1.6577    0.0000 H   0  0  0

+   -0.3378   -1.8653    0.0000 H   0  0  0

+    1.4244   -1.8275    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97576-08-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+    0.0167    0.1596   -0.0788 C   0  0  0

+   -1.3144    0.6105   -0.0309 C   0  0  0

+    1.0739    1.0938   -0.1051 C   0  0  0

+    0.2912   -1.2287   -0.0944 C   0  0  0

+   -2.3752   -0.3226   -0.0013 C   0  0  0

+   -1.5852    1.9978   -0.0132 C   0  0  0

+    2.4618    0.5941   -0.1499 C   0  0  0

+    0.7920    2.4563   -0.0868 C   0  0  0

+    1.6833   -1.6860   -0.1553 C   0  0  0

+   -0.7669   -2.1372   -0.0553 C   0  0  0

+   -3.7100    0.1442    0.0448 C   0  0  0

+   -2.0837   -1.6934   -0.0178 C   0  0  0

+   -0.5252    2.9081   -0.0419 C   0  0  0

+   -2.9777    2.4395    0.0346 C   0  0  0

+    2.7060   -0.7939   -0.1946 C   0  0  0

+    3.5463    1.4953   -0.1652 C   0  0  0

+   -3.9875    1.4972    0.0620 C   0  0  0

+   -4.8264   -0.8326    0.0756 N   0  3  0

+    4.1259   -1.2931   -0.2977 C   0  0  2

+    4.7955    1.0691    0.1023 C   0  0  0

+   -5.7857   -0.6845   -0.6603 O   0  0  0

+   -4.7768   -1.9370    0.9605 O   0  5  0

+    5.0586   -0.3644    0.4776 C   0  0  1

+    4.5206   -1.3266   -1.6707 O   0  0  0

+    4.8444   -0.5366    1.8800 O   0  0  0

+    1.5807    3.1511    0.0000 H   0  0  0

+    1.8921   -2.7161    0.0000 H   0  0  0

+   -0.5661   -3.1689    0.0000 H   0  0  0

+   -2.8686   -2.3925    0.0000 H   0  0  0

+   -0.7233    3.9404    0.0000 H   0  0  0

+   -3.2090    3.4648    0.0000 H   0  0  0

+    3.3558    2.5290    0.0000 H   0  0  0

+   -4.9889    1.8167    0.0000 H   0  0  0

+    3.9054   -2.3208    0.0000 H   0  0  0

+    5.5914    1.7556    0.0000 H   0  0  0

+    6.0618   -0.6780    0.0000 H   0  0  0

+    5.5679   -1.4155    0.0000 H   0  0  0

+    4.0252   -1.1952    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  2  0

+  7 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 15 19  1  0

+ 16 20  2  0

+ 18 21  2  0

+ 18 22  1  0

+ 19 23  1  0

+ 19 24  1  0

+ 23 25  1  0

+  8 13  2  0

+  9 15  1  0

+ 10 12  2  0

+ 14 17  2  0

+ 20 23  1  0

+  8 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 23 36  1  0

+ 24 37  1  0

+ 25 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+54954-12-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 51                          1 V2000

+   -0.8660   -1.2034   -0.5828 C   0  0  0

+   -2.0377   -1.6906    0.0177 C   0  0  0

+    0.3062   -1.9677   -0.6131 C   0  0  0

+   -0.8971    0.1547   -1.1625 C   0  0  0

+   -3.2018   -1.0324    0.0082 O   0  0  0

+   -1.9849   -2.9382    0.6393 C   0  0  0

+    1.4128   -1.4971   -1.2414 O   0  0  0

+    0.3279   -3.2063    0.0019 C   0  0  0

+   -2.0627    0.9611   -0.7384 C   0  0  0

+   -0.0409    0.5728   -1.9212 O   0  0  0

+   -3.1482    0.2946   -0.1548 C   0  0  0

+   -0.8174   -3.6806    0.6319 C   0  0  0

+    2.1582   -0.7611   -0.2694 C   0  0  2

+   -2.0736    2.3483   -0.9127 C   0  0  0

+   -4.2365    1.0648    0.2769 C   0  0  0

+   -0.7896   -4.8894    1.2485 O   0  0  0

+    1.3966    0.3657    0.1602 O   0  0  0

+    3.4769   -0.2905   -0.8871 C   0  0  1

+   -3.1653    3.0826   -0.4812 C   0  0  0

+   -1.0204    2.9714   -1.5009 O   0  0  0

+   -4.2357    2.4356    0.1135 C   0  0  0

+   -5.3036    0.4561    0.8618 O   0  0  0

+    2.0908    0.9646    1.2528 C   0  0  1

+    4.2837    0.4659    0.1744 C   0  0  2

+    4.2239   -1.4232   -1.3354 O   0  0  0

+    3.4040    1.5765    0.7598 C   0  0  2

+    1.2193    2.0589    1.8725 C   0  0  0

+    5.4419    1.0446   -0.4304 O   0  0  0

+    4.0827    2.1940    1.8553 O   0  0  0

+   -0.0029    1.4859    2.3414 O   0  0  0

+   -2.8396   -3.4314    0.0000 H   0  0  0

+    1.1531   -3.7473    0.0000 H   0  0  0

+    2.6831   -1.5967    0.0000 H   0  0  0

+   -0.7669   -5.8759    0.0000 H   0  0  0

+    2.9628    0.5518    0.0000 H   0  0  0

+   -3.1414    4.0691    0.0000 H   0  0  0

+   -0.1711    3.4738    0.0000 H   0  0  0

+   -5.0950    2.9206    0.0000 H   0  0  0

+   -6.1607   -0.0328    0.0000 H   0  0  0

+    2.6266    0.1360    0.0000 H   0  0  0

+    4.8476   -0.3439    0.0000 H   0  0  0

+    4.7672   -2.2470    0.0000 H   0  0  0

+    2.8574    2.3980    0.0000 H   0  0  0

+    2.0368    2.6116    0.0000 H   0  0  0

+    0.7320    2.9170    0.0000 H   0  0  0

+    6.3246    1.4856    0.0000 H   0  0  0

+    4.8126    2.8581    0.0000 H   0  0  0

+   -0.8963    1.0670    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  6 12  2  0

+ 13  7  1  0

+  9 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 13 17  1  0

+ 13 18  1  0

+ 14 19  2  0

+ 14 20  1  0

+ 15 21  2  0

+ 15 22  1  0

+ 17 23  1  0

+ 18 24  1  0

+ 18 25  1  0

+ 23 26  1  0

+ 23 27  1  0

+ 24 28  1  0

+ 26 29  1  0

+ 27 30  1  0

+  8 12  1  0

+  9 11  2  0

+ 19 21  1  0

+ 24 26  1  0

+  6 31  1  0

+  8 32  1  0

+ 13 33  1  0

+ 16 34  1  0

+ 18 35  1  0

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+ 20 37  1  0

+ 21 38  1  0

+ 22 39  1  0

+ 23 40  1  0

+ 24 41  1  0

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+ 26 43  1  0

+ 27 44  1  0

+ 27 45  1  0

+ 28 46  1  0

+ 29 47  1  0

+ 30 48  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+136-85-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+    0.6551    0.7493    0.0026 C   0  0  0

+    0.4181   -0.6362   -0.0001 C   0  0  0

+    2.0212    0.9022    0.0022 N   0  0  0

+   -0.4166    1.6358   -0.0001 C   0  0  0

+   -0.9032   -1.1032   -0.0003 C   0  0  0

+    1.6150   -1.2561   -0.0020 N   0  0  0

+    2.5665   -0.3903   -0.0007 N   0  0  0

+   -1.6959    1.1550   -0.0053 C   0  0  0

+   -1.9368   -0.2130    0.0020 C   0  0  0

+   -3.3561   -0.7195    0.0017 C   0  0  0

+    2.5479    1.8010    0.0000 H   0  0  0

+   -0.2447    2.6633    0.0000 H   0  0  0

+   -1.0955   -2.1271    0.0000 H   0  0  0

+   -2.4975    1.8204    0.0000 H   0  0  0

+   -3.7062    0.2617    0.0000 H   0  0  0

+   -4.3373   -1.0696    0.0000 H   0  0  0

+   -3.0060   -1.7007    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  9 10  1  0

+  6  7  2  0

+  8  9  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  8 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+22089-22-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 35                          1 V2000

+   -0.2376    0.2745   -1.0297 P   0  0  1

+   -0.8914   -0.4352    0.3492 N   0  0  0

+    1.4267    0.4672   -0.9129 N   0  0  0

+   -0.1920   -0.7441   -2.2698 O   0  0  0

+   -0.9223    1.5412   -1.3717 O   0  0  0

+   -2.3353   -0.1665    0.3180 C   0  0  0

+   -0.7287   -1.8869    0.1944 C   0  0  0

+    1.8597    1.2383   -2.0827 C   0  0  0

+    1.6722    1.3116    0.2638 C   0  0  0

+    0.1621    0.0028   -3.4307 C   0  0  0

+   -2.6460    1.0528    1.1883 C   0  0  0

+    0.3690   -2.3807    1.1389 C   0  0  0

+    1.6334    0.4139   -3.3518 C   0  0  0

+    3.0264    0.9500    0.8774 C   0  0  0

+   -4.4182    1.3826    1.1501 Cl  0  0  0

+    0.5687   -4.1625    0.9490 Cl  0  0  0

+    3.3278    1.9864    2.3216 Cl  0  0  0

+   -3.2738   -0.2654    0.0000 H   0  0  0

+   -2.3726   -1.1095    0.0000 H   0  0  0

+   -1.6703   -1.8242    0.0000 H   0  0  0

+   -0.9572   -2.8025    0.0000 H   0  0  0

+    2.7891    1.4021    0.0000 H   0  0  0

+    1.3138    2.0081    0.0000 H   0  0  0

+    1.9223    2.2215    0.0000 H   0  0  0

+    0.7641    1.5684    0.0000 H   0  0  0

+    0.1300    0.9459    0.0000 H   0  0  0

+   -0.7620    0.1943    0.0000 H   0  0  0

+   -1.7075    1.1517    0.0000 H   0  0  0

+   -2.6087    1.9958    0.0000 H   0  0  0

+    1.3106   -2.4434    0.0000 H   0  0  0

+    0.5975   -1.4651    0.0000 H   0  0  0

+    1.7204   -0.5258    0.0000 H   0  0  0

+    2.5735    0.3312    0.0000 H   0  0  0

+    2.7762    0.0401    0.0000 H   0  0  0

+    3.9345    0.6932    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

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+ 10 13  1  0

+  6 18  1  0

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+ 10 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+ 14 34  1  0

+ 14 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3531-19-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.9026   -0.7904   -0.0003 C   0  0  0

+   -0.4082   -1.2264    0.0245 C   0  0  0

+    1.1800    0.5697   -0.0270 C   0  0  0

+    2.0102   -1.7724    0.0077 N   0  3  0

+   -1.4436   -0.3103    0.0229 C   0  0  0

+    0.1368    1.4887   -0.0286 C   0  0  0

+    2.5048    1.0140   -0.0516 N   0  0  0

+    2.0575   -2.6439   -0.8418 O   0  0  0

+    2.8742   -1.7088    0.8638 O   0  5  0

+   -1.1717    1.0456   -0.0041 C   0  0  0

+   -2.8465   -0.7816    0.0495 N   0  3  0

+    0.4776    3.1906   -0.0624 Cl  0  0  0

+   -3.7598    0.0242    0.0481 O   0  0  0

+   -3.0876   -1.9753    0.0729 O   0  5  0

+   -0.6159   -2.2424    0.0000 H   0  0  0

+    3.2820    0.3274    0.0000 H   0  0  0

+    2.7108    2.0303    0.0000 H   0  0  0

+   -1.9506    1.7302    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

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+  4  8  2  0

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+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+ 11 13  2  0

+ 11 14  1  0

+  6 10  2  0

+  2 15  1  0

+  7 16  1  0

+  7 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96383-86-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 38                          1 V2000

+    0.2496    0.7311   -0.1652 C   0  0  0

+   -0.6478   -0.3536   -0.0497 C   0  0  0

+    1.6358    0.4700   -0.2093 C   0  0  0

+   -0.2470    2.0494   -0.2402 C   0  0  0

+   -2.0867   -0.0749   -0.0067 C   0  0  0

+   -0.1570   -1.6591    0.0200 C   0  0  0

+    2.0950   -0.8400   -0.1398 C   0  0  0

+    2.6104    1.5704   -0.3280 C   0  0  0

+   -1.5715    2.3073   -0.2059 C   0  0  0

+   -2.5216    1.2678   -0.0822 C   0  0  0

+   -3.0241   -1.1024    0.1058 C   0  0  0

+    1.1996   -1.8919   -0.0253 C   0  0  0

+    3.5776   -1.1045   -0.1913 C   0  0  2

+    3.8774    1.3614    0.0084 C   0  0  0

+   -3.8954    1.5484   -0.0432 C   0  0  0

+   -4.3699   -0.7954    0.1417 C   0  0  0

+    4.3298    0.0205    0.5168 C   0  0  1

+    4.0015   -1.1767   -1.5541 O   0  0  0

+   -4.7952    0.5312    0.0670 C   0  0  0

+   -5.2865   -1.7925    0.2512 O   0  0  0

+    4.0929   -0.0601    1.9237 O   0  0  0

+    0.4267    2.8469    0.0000 H   0  0  0

+   -0.8220   -2.4639    0.0000 H   0  0  0

+    2.2610    2.5542    0.0000 H   0  0  0

+   -1.8989    3.2986    0.0000 H   0  0  0

+   -2.7121   -2.0987    0.0000 H   0  0  0

+    1.5554   -2.8734    0.0000 H   0  0  0

+    3.3983   -2.1330    0.0000 H   0  0  0

+    4.5535    2.1569    0.0000 H   0  0  0

+   -4.2263    2.5386    0.0000 H   0  0  0

+    5.3647   -0.1169    0.0000 H   0  0  0

+    5.0307   -1.3520    0.0000 H   0  0  0

+   -5.8169    0.7458    0.0000 H   0  0  0

+   -5.9930   -2.5611    0.0000 H   0  0  0

+    3.1046   -0.3964    0.0000 H   0  0  0

+  1  2  2  0

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+ 15 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+124-07-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    0.6661   -0.2085    0.0000 C   0  0  0

+   -0.6432    0.5830    0.0000 C   0  0  0

+    1.8488    0.7621    0.0000 C   0  0  0

+   -1.8259   -0.3876    0.0000 C   0  0  0

+    3.1385   -0.0176    0.0000 C   0  0  0

+   -3.1353    0.4039    0.0000 C   0  0  0

+    4.3142    0.6300    0.0000 O   0  0  0

+    3.1141   -1.2256    0.0000 O   0  0  0

+   -4.3179   -0.5667    0.0000 C   0  0  0

+   -5.6273    0.2248    0.0000 C   0  0  0

+   -0.0347   -1.1171    0.0000 H   0  0  0

+    1.4896   -1.0075    0.0000 H   0  0  0

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+   -1.4667    1.3820    0.0000 H   0  0  0

+    2.5496    1.6707    0.0000 H   0  0  0

+    1.0253    1.5611    0.0000 H   0  0  0

+   -2.5267   -1.2962    0.0000 H   0  0  0

+   -1.0024   -1.1866    0.0000 H   0  0  0

+   -2.4345    1.3125    0.0000 H   0  0  0

+   -3.9589    1.2029    0.0000 H   0  0  0

+    5.3193    1.1836    0.0000 H   0  0  0

+   -5.0187   -1.4753    0.0000 H   0  0  0

+   -3.4943   -1.3657    0.0000 H   0  0  0

+   -5.0337    1.2068    0.0000 H   0  0  0

+   -6.6093    0.8184    0.0000 H   0  0  0

+   -6.2209   -0.7572    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  5  8  2  0

+  6  9  1  0

+  9 10  1  0

+  1 11  1  0

+  1 12  1  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  3 16  1  0

+  4 17  1  0

+  4 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+27451-21-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+    1.3670   -0.4263    0.2918 N   0  0  0

+   -0.0124   -0.2289    0.1647 C   0  0  0

+    2.2265    0.3914   -0.3477 C   0  0  0

+    1.8599   -1.4816    1.0971 O   0  0  0

+   -0.7952   -1.1794   -0.4778 C   0  0  0

+   -0.6024    0.9150    0.6857 C   0  0  0

+    2.5801    0.1337   -1.7898 C   0  0  0

+    2.7155    1.3346    0.2374 O   0  0  0

+   -2.1563   -0.9815   -0.6017 C   0  0  0

+   -1.9644    1.1070    0.5586 C   0  0  0

+   -2.7401    0.1616   -0.0866 C   0  0  0

+   -4.2257    0.3743   -0.2236 C   0  0  0

+    2.2590   -2.3361    0.0000 H   0  0  0

+   -0.4553   -2.0591    0.0000 H   0  0  0

+   -0.0565    1.6840    0.0000 H   0  0  0

+    2.0246   -0.6285    0.0000 H   0  0  0

+    3.3423   -0.4218    0.0000 H   0  0  0

+    3.1356    0.8959    0.0000 H   0  0  0

+   -2.7054   -1.7482    0.0000 H   0  0  0

+   -2.3070    1.9856    0.0000 H   0  0  0

+   -4.0920    1.3079    0.0000 H   0  0  0

+   -5.1593    0.5080    0.0000 H   0  0  0

+   -4.3594   -0.5593    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  5  9  2  0

+  6 10  1  0

+  9 11  1  0

+ 11 12  1  0

+ 10 11  2  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5307-00-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -2.3767   -0.4262   -0.0008 O   0  0  0

+   -2.4749   -1.8519   -0.0033 C   0  0  0

+   -1.0508   -0.1235   -0.0015 C   0  0  0

+   -0.6394    1.2072    0.0006 C   0  0  0

+   -0.1081   -1.1379    0.0016 C   0  0  0

+   -1.5926    2.2365    0.0038 N   0  0  0

+    0.7130    1.5141   -0.0001 C   0  0  0

+    1.2450   -0.8266    0.0009 C   0  0  0

+    1.6527    0.5007   -0.0028 C   0  0  0

+    2.1986   -1.8514    0.0045 N   0  0  0

+    3.1218    0.8366   -0.0040 C   0  0  0

+   -3.5138   -1.7803    0.0000 H   0  0  0

+   -2.5465   -2.8908    0.0000 H   0  0  0

+   -1.4360   -1.9235    0.0000 H   0  0  0

+   -0.4138   -2.1334    0.0000 H   0  0  0

+   -1.2847    3.2313    0.0000 H   0  0  0

+   -2.6081    2.0058    0.0000 H   0  0  0

+    1.0207    2.5090    0.0000 H   0  0  0

+    1.8931   -2.8469    0.0000 H   0  0  0

+    3.2135   -1.6182    0.0000 H   0  0  0

+    3.3539   -0.1786    0.0000 H   0  0  0

+    4.1370    1.0687    0.0000 H   0  0  0

+    2.8897    1.8518    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  4  1  0

+  8  5  2  0

+  9  7  2  0

+ 10  8  1  0

+ 11  9  1  0

+  8  9  1  0

+  2 12  1  0

+  2 13  1  0

+  2 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99-76-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.2491   -0.1324    0.0040 C   0  0  0

+    0.5552   -1.2756    0.0037 C   0  0  0

+    0.3431    1.1341    0.0018 C   0  0  0

+   -1.7181   -0.2619    0.0004 C   0  0  0

+    1.9264   -1.1503    0.0013 C   0  0  0

+    1.7147    1.2504   -0.0006 C   0  0  0

+   -2.4916    0.8414    0.0007 O   0  0  0

+   -2.2309   -1.3634   -0.0027 O   0  0  0

+    2.5110    0.1108   -0.0008 C   0  0  0

+   -3.9380    0.7140   -0.0028 C   0  0  0

+    3.8628    0.2298   -0.0032 O   0  0  0

+    0.1175   -2.2218    0.0000 H   0  0  0

+   -0.2533    1.9892    0.0000 H   0  0  0

+    2.5270   -2.0024    0.0000 H   0  0  0

+    2.1570    2.1944    0.0000 H   0  0  0

+   -4.0295    1.7525    0.0000 H   0  0  0

+   -4.9765    0.6225    0.0000 H   0  0  0

+   -3.8465   -0.3245    0.0000 H   0  0  0

+    4.9013    0.3212    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  2  0

+  5  9  2  0

+  7 10  1  0

+  9 11  1  0

+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+60129-67-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 45                          1 V2000

+    2.2880   -0.1748   -0.0727 C   0  0  0

+    3.1814    0.8155    0.3452 C   0  0  0

+    2.7794   -1.3830   -0.5740 C   0  0  0

+    0.9399    0.0354    0.0138 N   0  0  0

+    4.5398    0.5941    0.2602 C   0  0  0

+    2.6706    2.0989    0.8772 N   0  3  0

+    4.1408   -1.5902   -0.6530 C   0  0  0

+    0.1181   -0.8807   -0.3728 N   0  0  0

+    5.0192   -0.6052   -0.2374 C   0  0  0

+    3.4505    2.9609    1.2409 O   0  0  0

+    1.4705    2.2930    0.9512 O   0  5  0

+   -1.2273   -0.6709   -0.2864 C   0  0  0

+    6.4788   -0.8351   -0.3254 N   0  3  0

+   -2.1201   -1.6633   -0.7051 C   0  0  0

+   -1.7177    0.5352    0.2266 C   0  0  0

+    6.9039   -1.8894   -0.7628 O   0  0  0

+    7.2547    0.0299    0.0396 O   0  5  0

+   -3.4768   -1.4478   -0.6165 C   0  0  0

+   -3.0753    0.7430    0.3120 C   0  0  0

+   -3.9606   -0.2447   -0.1110 C   0  0  0

+   -5.3336   -0.0305   -0.0230 N   0  0  0

+   -5.9928   -0.0321    1.2854 C   0  0  0

+   -6.1191    0.1963   -1.2386 C   0  0  0

+   -6.2510   -1.4748    1.7246 C   0  0  0

+   -5.9981    1.6629   -1.6577 C   0  0  0

+   -5.0543   -2.0256    2.2782 O   0  0  0

+   -4.7888    1.8491   -2.3958 O   0  0  0

+    2.1649   -2.1622    0.0000 H   0  0  0

+    5.1607    1.3682    0.0000 H   0  0  0

+    4.4771   -2.5238    0.0000 H   0  0  0

+   -1.7889   -2.5987    0.0000 H   0  0  0

+   -1.1029    1.3141    0.0000 H   0  0  0

+   -4.0953   -2.2237    0.0000 H   0  0  0

+   -3.4100    1.6772    0.0000 H   0  0  0

+   -5.9359    0.9586    0.0000 H   0  0  0

+   -6.9783    0.0840    0.0000 H   0  0  0

+   -7.1005    0.3432    0.0000 H   0  0  0

+   -6.3306   -0.7732    0.0000 H   0  0  0

+   -7.2095   -1.2179    0.0000 H   0  0  0

+   -6.5881   -2.4081    0.0000 H   0  0  0

+   -6.0719    2.6525    0.0000 H   0  0  0

+   -6.9904    1.6668    0.0000 H   0  0  0

+   -4.1529   -2.4405    0.0000 H   0  0  0

+   -3.8080    2.0001    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  6 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 12 14  2  0

+ 12 15  1  0

+ 13 16  2  0

+ 13 17  1  0

+ 14 18  1  0

+ 15 19  2  0

+ 18 20  2  0

+ 20 21  1  0

+ 21 22  1  0

+ 21 23  1  0

+ 22 24  1  0

+ 23 25  1  0

+ 24 26  1  0

+ 25 27  1  0

+  7  9  2  0

+ 19 20  1  0

+  3 28  1  0

+  5 29  1  0

+  7 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 22 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+ 23 38  1  0

+ 24 39  1  0

+ 24 40  1  0

+ 25 41  1  0

+ 25 42  1  0

+ 26 43  1  0

+ 27 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7269-57-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.6249    0.6443   -0.0020 C   0  0  0

+   -1.3245   -0.5734   -0.0021 C   0  0  0

+    0.7805    0.6055   -0.0008 C   0  0  0

+   -1.5491    1.6363    0.0021 N   0  0  0

+   -0.6406   -1.7135   -0.0007 N   0  0  0

+   -2.6565   -0.2449   -0.0030 N   0  0  0

+    1.3833   -0.5779    0.0003 N   0  0  0

+    1.5197    1.7751   -0.0011 N   0  0  0

+   -2.7418    1.1168    0.0045 C   0  0  0

+    0.6823   -1.7048    0.0007 C   0  0  0

+    2.9346    1.7184    0.0002 O   0  0  0

+    1.3591   -2.9134    0.0021 N   0  0  0

+   -3.4419   -0.9008    0.0000 H   0  0  0

+    1.0439    2.6811    0.0000 H   0  0  0

+   -3.6149    1.6505    0.0000 H   0  0  0

+    3.9571    1.6774    0.0000 H   0  0  0

+    0.8359   -3.7928    0.0000 H   0  0  0

+    2.3823   -2.9268    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  8 11  1  0

+ 10 12  1  0

+  6  9  1  0

+  7 10  1  0

+  6 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 11 16  1  0

+ 12 17  1  0

+ 12 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57-14-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.0519    0.0000    0.4023 N   0  0  0

+    0.7279   -1.1785   -0.1564 C   0  0  0

+    0.7276    1.1787   -0.1564 C   0  0  0

+   -1.2996   -0.0002   -0.1341 N   0  0  0

+   -0.1560   -1.6855    0.0000 H   0  0  0

+    1.2349   -2.0624    0.0000 H   0  0  0

+    1.6118   -0.6715    0.0000 H   0  0  0

+    1.6116    0.6719    0.0000 H   0  0  0

+    1.2344    2.0627    0.0000 H   0  0  0

+   -0.1564    1.6855    0.0000 H   0  0  0

+   -1.8092    0.8822    0.0000 H   0  0  0

+   -1.8090   -0.8827    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+885-11-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+   -0.1155   -0.1780   -0.0072 N   0  0  0

+   -1.5004    0.0166   -0.0021 C   0  0  0

+    0.8125    0.8012   -0.0194 C   0  0  0

+    0.5288   -1.4172    0.0055 N   0  0  0

+   -2.1964    0.0956   -1.2012 C   0  0  0

+   -2.1835    0.1257    1.2025 C   0  0  0

+    2.1299    0.1234   -0.0195 C   0  0  0

+    0.6086    1.9998   -0.0289 O   0  0  0

+    1.8534   -1.2559   -0.0032 C   0  0  0

+   -0.1543   -2.7130    0.0257 C   0  0  0

+   -3.5642    0.2879   -1.1926 C   0  0  0

+   -3.5509    0.3179    1.2041 C   0  0  0

+    3.3217    0.6974   -0.0299 N   0  0  0

+    2.8775   -2.3615    0.0060 C   0  0  0

+   -4.2404    0.4018    0.0081 C   0  0  0

+    3.4147    1.9092    0.0502 O   0  0  0

+   -2.3239   -0.9081    0.0000 H   0  0  0

+   -2.0333    1.1263    0.0000 H   0  0  0

+   -1.0494   -2.2412    0.0000 H   0  0  0

+   -0.6261   -3.6081    0.0000 H   0  0  0

+    0.7408   -3.1848    0.0000 H   0  0  0

+   -3.7187   -0.7120    0.0000 H   0  0  0

+   -3.4194    1.3211    0.0000 H   0  0  0

+    2.1352   -3.0491    0.0000 H   0  0  0

+    3.5651   -3.1038    0.0000 H   0  0  0

+    3.6198   -1.6739    0.0000 H   0  0  0

+   -5.2417    0.5470    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  2  0

+ 13 16  2  0

+  7  9  2  0

+ 12 15  1  0

+  5 17  1  0

+  6 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+154-93-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    1.0068   -0.7028   -0.1936 N   0  0  0

+   -0.0986    0.0574   -0.3221 C   0  0  0

+    2.3166   -0.1589   -0.5609 C   0  0  0

+    0.9123   -1.9076    0.2578 N   0  0  0

+   -1.3036   -0.4430    0.0158 N   0  0  0

+   -0.0089    1.1937   -0.7425 O   0  0  0

+    2.9491    0.5149    0.6584 C   0  0  0

+    1.7055   -2.7578   -0.1048 O   0  0  0

+   -2.5052    0.3833   -0.1239 C   0  0  0

+    4.5611    1.1842    0.2064 Cl  0  0  0

+   -3.7296   -0.4172    0.3245 C   0  0  0

+   -5.2084    0.5998    0.1526 Cl  0  0  0

+    2.3278   -1.1650    0.0000 H   0  0  0

+    3.2542   -0.5240    0.0000 H   0  0  0

+   -1.4085   -1.4437    0.0000 H   0  0  0

+    2.9379    1.5210    0.0000 H   0  0  0

+    2.0115    0.8800    0.0000 H   0  0  0

+   -1.8326    1.1316    0.0000 H   0  0  0

+   -3.1602    1.1471    0.0000 H   0  0  0

+   -4.4022   -1.1655    0.0000 H   0  0  0

+   -3.0746   -1.1810    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  7 10  1  0

+  9 11  1  0

+ 11 12  1  0

+  3 13  1  0

+  3 14  1  0

+  5 15  1  0

+  7 16  1  0

+  7 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+499-12-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+   -0.6008   -0.4420    0.3060 C   0  0  0

+   -0.0137    0.7611    0.9981 C   0  0  0

+    0.1984   -1.4477   -0.0858 C   0  0  0

+   -2.0546   -0.5177    0.0644 C   0  0  0

+    0.3640    1.7970   -0.0293 C   0  0  0

+    1.6638   -1.3095    0.0193 C   0  0  0

+   -2.5796   -1.5935   -0.5544 O   0  0  0

+   -2.7779    0.3895    0.4233 O   0  0  0

+    0.9096    2.9601    0.3595 O   0  0  0

+    0.1757    1.5804   -1.2030 O   0  0  0

+    2.3824   -0.9197   -1.0520 O   0  0  0

+    2.2222   -1.5470    1.0713 O   0  0  0

+    0.5138    0.0346    0.0000 H   0  0  0

+    0.8754    0.8857    0.0000 H   0  0  0

+   -0.1534   -2.2737    0.0000 H   0  0  0

+   -2.9734   -2.4004    0.0000 H   0  0  0

+    1.2909    3.7729    0.0000 H   0  0  0

+    3.1716   -0.4916    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  2  0

+  6 11  1  0

+  6 12  2  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  7 16  1  0

+  9 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+202-03-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 29                          1 V2000

+    1.0655   -0.0829   -0.0023 C   0  0  0

+   -0.0473   -1.0333   -0.0023 C   0  0  0

+    0.9636    1.2028   -0.0014 C   0  0  0

+    2.3126   -0.8453    0.0030 C   0  0  0

+   -1.2507   -0.5162   -0.0011 C   0  0  0

+    0.5828   -2.3592   -0.0038 C   0  0  0

+   -0.3902    1.7811    0.0011 C   0  0  0

+    2.2114    1.9828   -0.0025 C   0  0  0

+    1.9013   -2.2543    0.0047 C   0  0  0

+    3.4276   -0.1486    0.0039 C   0  0  0

+   -1.4217    0.9547    0.0008 C   0  0  0

+   -2.4572   -1.3604   -0.0021 C   0  0  0

+    3.3613    1.3273   -0.0027 C   0  0  0

+   -2.7972    1.4882    0.0028 C   0  0  0

+   -3.6448   -0.7967   -0.0005 C   0  0  0

+   -3.8170    0.6601    0.0023 C   0  0  0

+    0.0337   -3.3096    0.0000 H   0  0  0

+   -0.5389    2.8685    0.0000 H   0  0  0

+    2.1891    3.0801    0.0000 H   0  0  0

+    2.5941   -3.1056    0.0000 H   0  0  0

+    4.3992   -0.6590    0.0000 H   0  0  0

+   -2.3655   -2.4541    0.0000 H   0  0  0

+    4.2977    1.8998    0.0000 H   0  0  0

+   -2.9677    2.5724    0.0000 H   0  0  0

+   -4.5364   -1.4368    0.0000 H   0  0  0

+   -4.8340    1.0729    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  1  0

+  8 13  2  0

+ 11 14  1  0

+ 12 15  2  0

+ 14 16  2  0

+  6  9  2  0

+  7 11  2  0

+ 10 13  1  0

+ 15 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24463-15-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -0.0037   -0.2891   -0.0020 C   0  0  0

+   -1.2496    0.0989   -0.0014 C   0  0  0

+    1.0844    0.7068   -0.0007 C   0  0  0

+    0.3349   -1.7236    0.0022 C   0  0  0

+   -1.5798    1.5365    0.0005 C   0  0  0

+   -2.3429   -0.8897   -0.0022 C   0  0  0

+    2.4697    0.2047   -0.0008 C   0  0  0

+    0.7959    1.9864    0.0000 C   0  0  0

+   -0.7522   -2.7170    0.0060 C   0  0  0

+    1.5979   -2.0804    0.0021 C   0  0  0

+   -0.6156    2.4260    0.0015 C   0  0  0

+   -3.0051    1.9098    0.0017 C   0  0  0

+   -2.0120   -2.3246   -0.0048 C   0  0  0

+   -3.5850   -0.4662   -0.0010 C   0  0  0

+    2.6852   -1.0934   -0.0020 C   0  0  0

+    3.6282    1.1685    0.0001 C   0  0  0

+   -3.9197    0.9637    0.0010 C   0  0  0

+    4.8560    0.4373   -0.0002 O   0  0  0

+    1.6053    2.7334    0.0000 H   0  0  0

+   -0.5127   -3.7921    0.0000 H   0  0  0

+    1.8499   -3.1526    0.0000 H   0  0  0

+   -0.8577    3.5005    0.0000 H   0  0  0

+   -3.3022    2.9704    0.0000 H   0  0  0

+   -2.8196   -3.0735    0.0000 H   0  0  0

+   -4.4013   -1.2057    0.0000 H   0  0  0

+    3.7255   -1.4551    0.0000 H   0  0  0

+    4.2951    2.0451    0.0000 H   0  0  0

+    2.8326    1.9302    0.0000 H   0  0  0

+   -4.9814    1.2567    0.0000 H   0  0  0

+    5.8023   -0.1263    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+  7 16  1  0

+ 12 17  2  0

+ 16 18  1  0

+  8 11  1  0

+  9 13  2  0

+ 10 15  1  0

+ 14 17  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63018-94-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+   -0.9728    0.5593   -0.0039 C   0  0  0

+   -0.8335   -0.9008   -0.0026 C   0  0  0

+    0.1593    1.3717   -0.0030 C   0  0  0

+   -2.2698    1.1167   -0.0001 C   0  0  0

+    0.4319   -1.4844   -0.0006 C   0  0  0

+   -2.0015   -1.6935   -0.0031 C   0  0  0

+    1.4250    0.7880   -0.0010 C   0  0  0

+    0.0161    2.8719   -0.0048 C   0  0  0

+   -3.3512    0.2964    0.0047 C   0  0  0

+    1.5643   -0.6718    0.0002 C   0  0  0

+    0.5750   -2.9846    0.0012 C   0  0  0

+   -3.2187   -1.0927   -0.0046 C   0  0  0

+    2.5930    1.5807    0.0009 C   0  0  0

+   -4.7313    0.9017    0.0087 C   0  0  0

+    2.8611   -1.2293    0.0018 C   0  0  0

+    3.8102    0.9798    0.0039 C   0  0  0

+    3.9427   -0.4092    0.0022 C   0  0  0

+   -2.3967    2.1555    0.0000 H   0  0  0

+   -1.9295   -2.7376    0.0000 H   0  0  0

+    1.0579    2.9713    0.0000 H   0  0  0

+   -0.0833    3.9137    0.0000 H   0  0  0

+   -1.0257    2.7725    0.0000 H   0  0  0

+   -0.4668   -3.0840    0.0000 H   0  0  0

+    0.6744   -4.0264    0.0000 H   0  0  0

+    1.6168   -2.8852    0.0000 H   0  0  0

+   -4.0803   -1.6868    0.0000 H   0  0  0

+    2.5210    2.6248    0.0000 H   0  0  0

+   -4.3109    1.8601    0.0000 H   0  0  0

+   -5.6897    1.3221    0.0000 H   0  0  0

+   -5.1517   -0.0567    0.0000 H   0  0  0

+    2.9878   -2.2682    0.0000 H   0  0  0

+    4.6718    1.5739    0.0000 H   0  0  0

+    4.9011   -0.8297    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 13 16  2  0

+ 15 17  2  0

+  7 10  2  0

+  9 12  1  0

+ 16 17  1  0

+  4 18  1  0

+  6 19  1  0

+  8 20  1  0

+  8 21  1  0

+  8 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-96-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.1752    0.0166    0.0032 C   0  0  0

+    0.5593   -1.1686    0.0029 C   0  0  0

+    0.4575    1.1865    0.0008 N   0  0  0

+   -1.6561   -0.0271    0.0001 C   0  0  0

+    1.8794   -1.1245    0.0002 N   0  0  0

+    1.7750    1.2215   -0.0018 C   0  0  0

+   -2.3641    1.1197    0.0004 N   0  0  0

+   -2.2324   -1.0969   -0.0028 O   0  0  0

+    2.5029    0.0405   -0.0022 C   0  0  0

+    0.0887   -2.0481    0.0000 H   0  0  0

+    2.2497    2.0988    0.0000 H   0  0  0

+   -1.8910    1.9979    0.0000 H   0  0  0

+   -3.3612    1.0903    0.0000 H   0  0  0

+    3.5000    0.0709    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6  9  2  0

+  2 10  1  0

+  6 11  1  0

+  7 12  1  0

+  7 13  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+125239-65-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.5951    0.4821   -0.0052 C   0  0  0

+   -0.5639   -0.9863   -0.0014 C   0  0  0

+    0.5393    1.1747   -0.0056 N   0  0  0

+   -1.8445    1.1370   -0.0024 C   0  0  0

+    0.5988   -1.6306    0.0016 N   0  0  0

+   -1.7839   -1.6929   -0.0005 C   0  0  0

+    1.7029    0.5291   -0.0025 C   0  0  0

+   -2.9897    0.4027    0.0036 C   0  0  0

+    1.7333   -0.9384    0.0012 C   0  0  0

+   -2.9607   -1.0058   -0.0032 C   0  0  0

+    2.9227    1.2327   -0.0024 C   0  0  0

+   -4.1881    1.0420    0.0067 O   0  0  0

+    2.9844   -1.5934    0.0039 C   0  0  0

+   -4.1627   -1.7124   -0.0029 N   0  0  0

+    4.0994    0.5409    0.0012 C   0  0  0

+   -3.9087    2.4434    0.0024 C   0  0  0

+    4.1256   -0.8614    0.0029 C   0  0  0

+    5.3027    1.2443    0.0013 N   0  0  0

+   -1.8902    2.1815    0.0000 H   0  0  0

+   -1.7857   -2.7384    0.0000 H   0  0  0

+    2.9270    2.2782    0.0000 H   0  0  0

+    3.0304   -2.6379    0.0000 H   0  0  0

+   -5.0722   -1.1967    0.0000 H   0  0  0

+   -4.1545   -2.7579    0.0000 H   0  0  0

+   -2.8833    2.2390    0.0000 H   0  0  0

+   -3.7043    3.4688    0.0000 H   0  0  0

+   -4.9341    2.6478    0.0000 H   0  0  0

+    5.0477   -1.3543    0.0000 H   0  0  0

+    6.2110    0.7264    0.0000 H   0  0  0

+    5.2971    2.2898    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 11 15  2  0

+ 12 16  1  0

+ 13 17  2  0

+ 15 18  1  0

+  7  9  1  0

+  8 10  1  0

+ 15 17  1  0

+  4 19  1  0

+  6 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3132-64-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+   -1.5635   -0.0677   -0.5013 C   0  0  0

+   -2.9522   -0.5780   -0.1113 C   0  0  0

+   -2.5057    0.7421    0.2048 O   0  0  0

+   -0.5250   -0.6149    0.4800 C   0  0  0

+    1.2594    0.0409   -0.0211 Br  0  0  0

+   -0.9755    0.7964    0.0000 H   0  0  0

+   -3.9921   -0.4736    0.0000 H   0  0  0

+   -2.8208   -1.6149    0.0000 H   0  0  0

+   -1.2216   -1.3941    0.0000 H   0  0  0

+    0.0623   -1.4794    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  2  3  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  4  9  1  0

+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+62-75-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.5168    0.0142   -0.0018 N   0  0  0

+   -0.5976   -0.6355   -0.0011 N   0  0  0

+    0.5106    1.4791    0.0002 C   0  0  0

+    1.7886   -0.7130    0.0015 C   0  0  0

+   -1.6550   -0.0310    0.0012 O   0  0  0

+    1.5437    1.4835    0.0000 H   0  0  0

+    0.5062    2.5122    0.0000 H   0  0  0

+   -0.5225    1.4747    0.0000 H   0  0  0

+    1.2758   -1.6098    0.0000 H   0  0  0

+    2.6854   -1.2258    0.0000 H   0  0  0

+    2.3014    0.1838    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92-59-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+    0.5033   -1.1776   -0.1115 N   0  0  0

+   -0.5659   -1.1114   -1.1108 C   0  0  0

+    0.5995   -2.3339    0.7829 C   0  0  0

+    1.4344   -0.1409   -0.0152 C   0  0  0

+   -1.7121   -0.2981   -0.5670 C   0  0  0

+    1.8091   -3.1839    0.3891 C   0  0  0

+    1.4279    0.7001    1.0902 C   0  0  0

+    2.3727    0.0478   -1.0222 C   0  0  0

+   -1.6843    1.0809   -0.6556 C   0  0  0

+   -2.7942   -0.9317    0.0155 C   0  0  0

+    2.3504    1.7240    1.1824 C   0  0  0

+    3.2921    1.0734   -0.9237 C   0  0  0

+   -2.7358    1.8270   -0.1566 C   0  0  0

+   -3.8454   -0.1858    0.5143 C   0  0  0

+    3.2795    1.9123    0.1759 C   0  0  0

+   -3.8149    1.1939    0.4308 C   0  0  0

+   -1.3554   -1.6693    0.0000 H   0  0  0

+   -0.3018   -2.0413    0.0000 H   0  0  0

+   -0.3565   -2.1905    0.0000 H   0  0  0

+    0.2403   -3.2314    0.0000 H   0  0  0

+    1.2533   -3.9749    0.0000 H   0  0  0

+    2.6001   -3.7397    0.0000 H   0  0  0

+    2.3649   -2.3929    0.0000 H   0  0  0

+    0.5241    1.0432    0.0000 H   0  0  0

+    2.8524   -0.7915    0.0000 H   0  0  0

+   -0.8210    1.5159    0.0000 H   0  0  0

+   -2.8364   -1.8975    0.0000 H   0  0  0

+    1.8711    2.5636    0.0000 H   0  0  0

+    4.1975    0.7347    0.0000 H   0  0  0

+   -2.6940    2.7928    0.0000 H   0  0  0

+   -4.7091   -0.6200    0.0000 H   0  0  0

+    3.8858    2.6653    0.0000 H   0  0  0

+   -4.6484    1.6836    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  3  1  0

+  7  4  2  0

+  8  4  1  0

+  9  5  2  0

+ 10  5  1  0

+ 11  7  1  0

+ 12  8  2  0

+ 13  9  1  0

+ 14 10  2  0

+ 15 11  2  0

+ 16 13  2  0

+ 12 15  1  0

+ 14 16  1  0

+  2 17  1  0

+  2 18  1  0

+  3 19  1  0

+  3 20  1  0

+  6 21  1  0

+  6 22  1  0

+  6 23  1  0

+  7 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+528-29-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.2875    0.7427    0.0489 C   0  0  0

+    0.5006   -0.6206   -0.0313 C   0  0  0

+    1.3639    1.6083    0.1092 C   0  0  0

+   -1.0931    1.2764    0.0640 N   0  3  0

+    1.7901   -1.1187   -0.0511 C   0  0  0

+   -0.6518   -1.5472   -0.0953 N   0  3  0

+    2.6531    1.1103    0.0894 C   0  0  0

+   -1.4219    2.1374   -0.7322 O   0  0  0

+   -1.9003    0.8544    0.8726 O   0  5  0

+    2.8662   -0.2534    0.0087 C   0  0  0

+   -0.4700   -2.7502   -0.0368 O   0  0  0

+   -1.7820   -1.1069   -0.2066 O   0  5  0

+    1.2047    2.6314    0.0000 H   0  0  0

+    1.9492   -2.1418    0.0000 H   0  0  0

+    3.4591    1.7602    0.0000 H   0  0  0

+    3.8318   -0.6271    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  7 10  1  0

+  3 13  1  0

+  5 14  1  0

+  7 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+52101-49-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+    0.7355    0.4159    0.0206 C   0  0  0

+   -0.6782    0.2736   -0.0202 C   0  0  0

+    0.9851    1.7852    0.0343 C   0  0  0

+    1.7386   -0.6715    0.0491 C   0  0  0

+   -1.2008    1.5305   -0.0288 C   0  0  0

+   -1.4383   -1.0002   -0.0486 C   0  0  0

+   -0.2046    2.4227    0.0037 O   0  0  0

+    2.2535    2.3969    0.0732 C   0  0  0

+    2.6871   -0.7770   -0.9693 C   0  0  0

+    1.7438   -1.5925    1.0974 C   0  0  0

+   -2.6438    1.8583   -0.0677 N   0  3  0

+   -2.3432   -1.2974    0.9683 C   0  0  0

+   -1.2540   -1.9014   -1.0956 C   0  0  0

+    2.3652    3.8998    0.0837 C   0  0  0

+    3.2574    1.7129    0.0983 O   0  0  0

+    3.6194   -1.7931   -0.9368 C   0  0  0

+    2.6818   -2.6042    1.1181 C   0  0  0

+   -3.0041    3.0218   -0.0723 O   0  0  0

+   -3.4709    0.9645   -0.0950 O   0  5  0

+   -3.0477   -2.4840    0.9368 C   0  0  0

+   -1.9636   -3.0847   -1.1170 C   0  0  0

+    3.6156   -2.7066    0.1026 C   0  0  0

+   -2.8566   -3.3773   -0.1017 C   0  0  0

+    3.1452    0.1257    0.0000 H   0  0  0

+    0.8024   -1.9648    0.0000 H   0  0  0

+   -2.9767   -0.5078    0.0000 H   0  0  0

+   -0.2562   -2.0719    0.0000 H   0  0  0

+    3.3747    3.8248    0.0000 H   0  0  0

+    2.4402    4.9093    0.0000 H   0  0  0

+    1.3557    3.9748    0.0000 H   0  0  0

+    4.5635   -1.4279    0.0000 H   0  0  0

+    2.2268   -3.5085    0.0000 H   0  0  0

+   -4.0467   -2.3202    0.0000 H   0  0  0

+   -1.3321   -3.8759    0.0000 H   0  0  0

+    4.2897   -3.4618    0.0000 H   0  0  0

+   -3.3611   -4.2549    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  6 12  2  0

+  6 13  1  0

+  8 14  1  0

+  8 15  2  0

+  9 16  2  0

+ 10 17  1  0

+ 11 18  2  0

+ 11 19  1  0

+ 12 20  1  0

+ 13 21  2  0

+ 16 22  1  0

+ 20 23  2  0

+  5  7  1  0

+ 17 22  2  0

+ 21 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+116-06-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    2.0425   -0.7145    0.0000 C   0  0  0

+    0.6287   -1.2364    0.0000 C   0  0  0

+    2.0175    1.0993    0.0000 S   0  0  0

+    2.7707   -1.2146    1.2492 C   0  0  0

+    2.7707   -1.2146   -1.2493 C   0  0  0

+   -0.3552   -0.4183    0.0000 N   0  0  0

+    3.7995    1.4388    0.0000 C   0  0  0

+   -1.4979   -0.8401    0.0000 O   0  0  0

+   -2.5331    0.0206    0.0000 C   0  0  0

+   -3.7975   -0.4460    0.0000 N   0  0  0

+   -2.3275    1.2183    0.0000 O   0  0  0

+   -4.9240    0.4906    0.0000 C   0  0  0

+    0.4579   -2.2315    0.0000 H   0  0  0

+    2.1991   -2.0469    0.0000 H   0  0  0

+    3.6030   -1.7862    0.0000 H   0  0  0

+    3.3423   -0.3823    0.0000 H   0  0  0

+    2.1991   -2.0469    0.0000 H   0  0  0

+    3.6030   -1.7862    0.0000 H   0  0  0

+    3.3423   -0.3823    0.0000 H   0  0  0

+    3.9885    0.4469    0.0000 H   0  0  0

+    4.7914    1.6278    0.0000 H   0  0  0

+    3.6105    2.4307    0.0000 H   0  0  0

+   -3.9684   -1.4411    0.0000 H   0  0  0

+   -4.2785    1.2670    0.0000 H   0  0  0

+   -5.7004    1.1361    0.0000 H   0  0  0

+   -5.5695   -0.2858    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  3  7  1  0

+  6  8  1  0

+  8  9  1  0

+  9 10  1  0

+  9 11  2  0

+ 10 12  1  0

+  2 13  1  0

+  4 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  5 18  1  0

+  5 19  1  0

+  7 20  1  0

+  7 21  1  0

+  7 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+642-31-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.1317   -2.4062    0.0385 C   0  0  0

+    1.2285   -2.9179   -0.0619 O   0  0  0

+    0.0044   -0.9967    0.0234 C   0  0  0

+    1.1539   -0.1745    0.0141 C   0  0  0

+   -1.2741   -0.3937    0.0115 C   0  0  0

+    1.0127    1.2825   -0.0021 C   0  0  0

+    2.4430   -0.7307    0.0205 C   0  0  0

+   -1.3962    1.0648   -0.0046 C   0  0  0

+   -2.4426   -1.1720    0.0153 C   0  0  0

+   -0.2543    1.8685   -0.0083 C   0  0  0

+    2.1795    2.0764   -0.0106 C   0  0  0

+    3.5295    0.0890    0.0116 C   0  0  0

+   -2.6863    1.6367   -0.0157 C   0  0  0

+   -3.6584   -0.5603    0.0040 C   0  0  0

+    3.3985    1.4759   -0.0037 C   0  0  0

+   -3.7780    0.8276   -0.0113 C   0  0  0

+   -0.7277   -3.0097    0.0000 H   0  0  0

+    2.5682   -1.7733    0.0000 H   0  0  0

+   -2.3789   -2.2202    0.0000 H   0  0  0

+   -0.3487    2.9144    0.0000 H   0  0  0

+    2.1062    3.1240    0.0000 H   0  0  0

+    4.4904   -0.3345    0.0000 H   0  0  0

+   -2.8019    2.6805    0.0000 H   0  0  0

+   -4.5279   -1.1492    0.0000 H   0  0  0

+    4.2631    2.0720    0.0000 H   0  0  0

+   -4.7354    1.2592    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  4  1  0

+  8  5  2  0

+  9  5  1  0

+ 10  6  2  0

+ 11  6  1  0

+ 12  7  2  0

+ 13  8  1  0

+ 14  9  2  0

+ 15 11  2  0

+ 16 13  2  0

+  8 10  1  0

+ 12 15  1  0

+ 14 16  1  0

+  1 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+26651-23-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -0.8559   -0.4850   -0.0126 C   0  0  0

+   -1.9935    0.1542   -0.0011 C   0  0  0

+    0.4157    0.2622   -0.0304 C   0  0  0

+   -0.8237   -1.9585   -0.0019 C   0  0  0

+   -2.0168    1.6291   -0.0058 C   0  0  0

+   -3.2687   -0.5847    0.0172 C   0  0  0

+    1.6658   -0.5176   -0.0421 C   0  0  0

+    0.4002    1.5738   -0.0357 C   0  0  0

+   -2.0938   -2.7034    0.0209 C   0  0  0

+    0.3371   -2.5707   -0.0134 C   0  0  0

+   -0.8886    2.2980   -0.0217 C   0  0  0

+   -3.3329    2.2913    0.0085 C   0  0  0

+   -3.2443   -2.0571    0.0213 C   0  0  0

+   -4.3953    0.0884    0.0290 C   0  0  0

+    1.6061   -1.8321   -0.0365 C   0  0  0

+    3.2254    0.3021   -0.0641 S   0  0  0

+   -4.4245    1.5566    0.0245 C   0  0  0

+    3.5323    0.7345    1.3625 O   0  0  0

+    4.1834   -0.6993   -0.3785 O   0  0  0

+    3.0203    1.5028   -0.7958 O   0  0  0

+    1.3474    2.1356    0.0000 H   0  0  0

+   -2.0836   -3.8046    0.0000 H   0  0  0

+    0.3601   -3.6717    0.0000 H   0  0  0

+   -0.9014    3.3991    0.0000 H   0  0  0

+   -3.4024    3.3903    0.0000 H   0  0  0

+   -4.1901   -2.6212    0.0000 H   0  0  0

+   -5.3476   -0.4646    0.0000 H   0  0  0

+    2.5480   -2.4026    0.0000 H   0  0  0

+   -5.4017    2.0644    0.0000 H   0  0  0

+    4.1697    1.6325    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+  7 16  1  0

+ 12 17  2  0

+ 16 18  1  0

+ 16 19  2  0

+ 16 20  2  0

+  8 11  1  0

+  9 13  2  0

+ 10 15  1  0

+ 14 17  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1464-53-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 13                          1 V2000

+    0.6098    0.4733   -0.4620 C   0  0  0

+   -0.6098    0.4733    0.4620 C   0  0  0

+    1.8874    0.4733    0.3798 C   0  0  0

+    1.3777   -0.7106   -0.2371 O   0  0  0

+   -1.8874    0.4733   -0.3798 C   0  0  0

+   -1.3777   -0.7106    0.2371 O   0  0  0

+    0.6098    1.4400    0.0000 H   0  0  0

+   -0.6098    1.4400    0.0000 H   0  0  0

+    2.8188    0.2145    0.0000 H   0  0  0

+    2.0180    1.4312    0.0000 H   0  0  0

+   -2.0180    1.4312    0.0000 H   0  0  0

+   -2.8188    0.2145    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  4  1  0

+  5  6  1  0

+  1  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  5 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+584-48-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.0058   -0.6646   -0.0029 C   0  0  0

+   -1.3816   -0.8001   -0.0026 C   0  0  0

+    0.5648    0.5952   -0.0006 C   0  0  0

+    0.8564   -1.8678    0.0005 N   0  3  0

+   -2.1868    0.3234    0.0000 C   0  0  0

+   -0.2415    1.7193    0.0020 C   0  0  0

+    2.4467    0.7811   -0.0004 Br  0  0  0

+    0.3537   -2.9772    0.0035 O   0  0  0

+    2.0685   -1.7484    0.0002 O   0  5  0

+   -1.6168    1.5830    0.0023 C   0  0  0

+   -3.6598    0.1779   -0.0002 N   0  3  0

+   -4.3696    1.1677    0.0021 O   0  0  0

+   -4.1622   -0.9317   -0.0026 O   0  5  0

+   -1.8095   -1.7445    0.0000 H   0  0  0

+    0.1859    2.6640    0.0000 H   0  0  0

+   -2.2212    2.4255    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+  6 10  2  0

+  2 14  1  0

+  6 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+26196-45-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.1528    0.1493    0.0126 C   0  0  0

+   -0.6166   -1.1272   -0.0886 C   0  0  0

+   -0.3163    1.2453    0.1009 C   0  0  0

+   -2.6210    0.3367    0.0197 N   0  3  0

+    0.7610   -1.3030   -0.1007 C   0  0  0

+   -1.4646   -2.2375   -0.1780 N   0  0  0

+    1.0605    1.0706    0.0884 C   0  0  0

+   -3.1448    1.0738   -0.7963 O   0  0  0

+   -3.3053   -0.2462    0.8415 O   0  5  0

+    1.5978   -0.2072   -0.0124 C   0  0  0

+    1.9084    2.1820    0.1775 N   0  0  0

+    3.3198   -0.4263   -0.0280 Cl  0  0  0

+   -0.7179    2.2049    0.0000 H   0  0  0

+    1.1621   -2.2628    0.0000 H   0  0  0

+   -2.4963   -2.1040    0.0000 H   0  0  0

+   -1.0644   -3.1977    0.0000 H   0  0  0

+    2.9401    2.0491    0.0000 H   0  0  0

+    1.5076    3.1420    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  7 11  1  0

+ 10 12  1  0

+  7 10  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+117929-14-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -0.3073   -0.0030   -0.0342 C   0  0  0

+   -1.7704   -0.0040    0.0096 C   0  0  0

+    0.3772    1.2282    0.0080 C   0  0  0

+    0.3863   -1.2072   -0.1657 C   0  0  0

+   -2.4551    1.2265   -0.0530 C   0  0  0

+   -2.4630   -1.2062    0.1622 C   0  0  0

+    1.7780    1.2107    0.0549 C   0  0  0

+   -0.3636    2.4327   -0.0191 C   0  0  0

+    1.7506   -1.1880   -0.1342 C   0  0  0

+   -0.3765   -2.4836   -0.3905 C   0  0  0

+   -1.7146    2.4314   -0.0629 C   0  0  0

+   -3.8562    1.2086   -0.0936 C   0  0  0

+   -1.7025   -2.4879    0.3614 C   0  0  0

+   -3.8281   -1.1861    0.1381 C   0  0  0

+    2.4369    0.0164   -0.0126 C   0  0  0

+   -4.5147    0.0158   -0.0009 C   0  0  0

+    3.9159    0.0028    0.0444 N   0  3  0

+    4.5179   -1.0544   -0.0146 O   0  0  0

+    4.5309    1.0487    0.1503 O   0  5  0

+    2.3130    2.1042    0.0000 H   0  0  0

+    0.1441    3.3420    0.0000 H   0  0  0

+    2.2802   -2.0847    0.0000 H   0  0  0

+   -0.5603   -3.5087    0.0000 H   0  0  0

+    0.5989   -2.8485    0.0000 H   0  0  0

+   -2.2233    3.3401    0.0000 H   0  0  0

+   -4.3912    2.1021    0.0000 H   0  0  0

+   -2.6779   -2.8529    0.0000 H   0  0  0

+   -1.5154   -3.5124    0.0000 H   0  0  0

+   -4.3575   -2.0829    0.0000 H   0  0  0

+   -5.5561    0.0082    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+ 12 16  2  0

+ 15 17  1  0

+ 17 18  2  0

+ 17 19  1  0

+  8 11  2  0

+  9 15  1  0

+ 10 13  1  0

+ 14 16  1  0

+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100593-23-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+    0.4824   -0.7130    0.0114 C   0  0  0

+   -0.9810   -0.5501   -0.0008 C   0  0  0

+    1.2657    0.3393    0.0032 C   0  0  0

+    1.0371   -2.0784    0.0389 C   0  0  0

+   -1.5134    0.6487   -0.0199 C   0  0  0

+   -1.8228   -1.7601    0.0095 C   0  0  0

+    2.7265    0.1530    0.0158 C   0  0  0

+    0.6728    1.6873   -0.0188 C   0  0  0

+    2.3421   -2.2417    0.0502 C   0  0  0

+    0.1212   -3.2288    0.0528 C   0  0  0

+   -2.9795    0.7882   -0.0317 C   0  0  0

+   -0.6382    1.8333   -0.0288 C   0  0  0

+   -1.1827   -3.0838    0.0308 C   0  0  0

+   -3.1317   -1.6323   -0.0011 C   0  0  0

+    3.2292   -1.0646    0.0350 C   0  0  0

+    3.5499    1.2291    0.0071 N   0  3  0

+   -3.7379   -0.2889   -0.0230 C   0  0  0

+   -3.5458    2.0191   -0.0510 N   0  0  0

+    4.4604    1.2928   -0.7994 O   0  0  0

+    3.3796    2.1326    0.8060 O   0  5  0

+   -4.7585    2.1314   -0.0607 O   0  0  0

+    1.2745    2.5062    0.0000 H   0  0  0

+    2.7381   -3.1776    0.0000 H   0  0  0

+    0.5111   -4.1672    0.0000 H   0  0  0

+   -1.0449    2.7646    0.0000 H   0  0  0

+   -1.7695   -3.9135    0.0000 H   0  0  0

+   -3.7239   -2.4581    0.0000 H   0  0  0

+    4.2372   -1.1935    0.0000 H   0  0  0

+   -4.7496   -0.1927    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+  7 16  1  0

+ 11 17  2  0

+ 11 18  1  0

+ 16 19  2  0

+ 16 20  1  0

+ 18 21  2  0

+  8 12  2  0

+  9 15  1  0

+ 10 13  2  0

+ 14 17  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+33203-82-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 50 52                          1 V2000

+    4.7720    0.6144   -0.2676 N   0  0  0

+    5.5980    1.0927    0.8437 C   0  0  0

+    5.2300    0.7879   -1.6484 C   0  0  0

+    3.5621   -0.0063   -0.0130 C   0  0  0

+    4.9577    2.3408    1.4547 C   0  0  0

+    5.8480   -0.5192   -2.1487 C   0  0  0

+    2.3791    0.6696   -0.2805 C   0  0  0

+    3.5520   -1.3094    0.5054 C   0  0  0

+    1.1659    0.0542   -0.0279 C   0  0  0

+    2.3883   -1.9530    0.7689 C   0  0  0

+    1.1549   -1.3044    0.5191 C   0  0  0

+    0.0027    0.6891   -0.2794 O   0  3  0

+    0.0043   -1.9164    0.7705 N   0  0  0

+   -1.1596    0.0560   -0.0203 C   0  0  0

+   -1.1469   -1.3023    0.5284 C   0  0  0

+   -2.3736    0.6734   -0.2638 C   0  0  0

+   -2.3796   -1.9463    0.7935 C   0  0  0

+   -3.5558   -0.0006    0.0125 C   0  0  0

+   -3.5440   -1.3005    0.5390 C   0  0  0

+   -4.7663    0.6222   -0.2328 N   0  0  0

+   -5.4352    1.3696    0.8351 C   0  0  0

+   -5.3796    0.5345   -1.5603 C   0  0  0

+   -4.8218    2.7673    0.9407 C   0  0  0

+   -6.0553   -0.8288   -1.7209 C   0  0  0

+    6.0935    0.2024    0.0000 H   0  0  0

+    6.4965    1.5731    0.0000 H   0  0  0

+    6.1623    1.1988    0.0000 H   0  0  0

+    4.8439    1.7308    0.0000 H   0  0  0

+    5.8642    2.8059    0.0000 H   0  0  0

+    4.4926    3.2473    0.0000 H   0  0  0

+    4.0512    1.8757    0.0000 H   0  0  0

+    4.9269   -0.9547    0.0000 H   0  0  0

+    6.2835   -1.4403    0.0000 H   0  0  0

+    6.7691   -0.0837    0.0000 H   0  0  0

+    2.4044    1.6882    0.0000 H   0  0  0

+    4.4276   -1.8303    0.0000 H   0  0  0

+    2.3990   -2.9718    0.0000 H   0  0  0

+   -2.3979    1.6920    0.0000 H   0  0  0

+   -2.3923   -2.9651    0.0000 H   0  0  0

+   -4.4196   -1.8215    0.0000 H   0  0  0

+   -6.3006    1.9073    0.0000 H   0  0  0

+   -6.0903    0.5892    0.0000 H   0  0  0

+   -5.3198    1.5516    0.0000 H   0  0  0

+   -6.3644    0.7959    0.0000 H   0  0  0

+   -3.8888    2.3578    0.0000 H   0  0  0

+   -4.4123    3.7003    0.0000 H   0  0  0

+   -5.7548    3.1768    0.0000 H   0  0  0

+   -6.9682   -0.3763    0.0000 H   0  0  0

+   -6.5078   -1.7417    0.0000 H   0  0  0

+   -5.1424   -1.2813    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  3  1  0

+  7  4  2  0

+  8  4  1  0

+  9  7  1  0

+ 10  8  2  0

+ 11  9  2  0

+ 12  9  1  0

+ 13 11  1  0

+ 14 12  2  0

+ 15 13  2  0

+ 16 14  1  0

+ 17 15  1  0

+ 18 16  2  0

+ 19 17  2  0

+ 20 18  1  0

+ 21 20  1  0

+ 22 20  1  0

+ 23 21  1  0

+ 24 22  1  0

+ 10 11  1  0

+ 14 15  1  0

+ 18 19  1  0

+  2 25  1  0

+  2 26  1  0

+  3 27  1  0

+  3 28  1  0

+  5 29  1  0

+  5 30  1  0

+  5 31  1  0

+  6 32  1  0

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+  7 35  1  0

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+ 10 37  1  0

+ 16 38  1  0

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+ 23 45  1  0

+ 23 46  1  0

+ 23 47  1  0

+ 24 48  1  0

+ 24 49  1  0

+ 24 50  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+646-06-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+    0.7708   -1.0242   -0.0768 C   0  0  0

+   -0.7709   -1.0242   -0.0768 C   0  0  0

+    1.1429    0.3495    0.1609 O   0  0  0

+   -1.1429    0.3496    0.1609 O   0  0  0

+    0.0000    1.1170   -0.2750 C   0  0  0

+    0.6768   -2.0875    0.0000 H   0  0  0

+    1.8216   -1.2115    0.0000 H   0  0  0

+   -1.8218   -1.2114    0.0000 H   0  0  0

+   -0.6769   -2.0875    0.0000 H   0  0  0

+    0.7044    1.9190    0.0000 H   0  0  0

+   -0.7044    1.9190    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  5  1  0

+  1  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  5 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100-74-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.6708   -0.2693   -0.3161 N   0  0  0

+    0.2611   -1.3011    0.1578 C   0  0  0

+   -0.2066    1.0069    0.2437 C   0  0  0

+   -1.9700   -0.5558    0.3068 C   0  0  0

+    1.6770   -0.9665   -0.3135 C   0  0  0

+    1.2210    1.2837   -0.2297 C   0  0  0

+   -2.9938    0.4870   -0.1464 C   0  0  0

+    2.0970    0.2701    0.2628 O   0  0  0

+   -0.6082   -1.8547    0.0000 H   0  0  0

+    0.6620   -2.2505    0.0000 H   0  0  0

+   -0.2183    2.0375    0.0000 H   0  0  0

+   -1.2226    1.1800    0.0000 H   0  0  0

+   -2.8265   -1.1290    0.0000 H   0  0  0

+   -1.5654   -1.5037    0.0000 H   0  0  0

+    1.7239   -1.9961    0.0000 H   0  0  0

+    2.6974   -1.1113    0.0000 H   0  0  0

+    2.1055    1.8127    0.0000 H   0  0  0

+    0.8529    2.2463    0.0000 H   0  0  0

+   -2.2584    1.2090    0.0000 H   0  0  0

+   -3.7158    1.2224    0.0000 H   0  0  0

+   -3.7292   -0.2350    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  6  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  7 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10443-65-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+   -0.4644   -0.6556   -0.0014 C   0  0  0

+   -1.6521    0.2109   -0.0004 C   0  0  0

+    1.2647    0.1101   -0.0001 Br  0  0  0

+   -0.6061   -1.9795    0.0022 C   0  0  0

+   -2.7633   -0.2812   -0.0012 O   0  0  0

+   -1.5085    1.5512    0.0015 O   0  0  0

+   -1.5305   -2.3889    0.0000 H   0  0  0

+    0.2107   -2.5753    0.0000 H   0  0  0

+   -1.4008    2.5564    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  2  0

+  5  2  2  0

+  6  2  1  0

+  4  7  1  0

+  4  8  1  0

+  6  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+627-18-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+   -1.4224   -0.1958    0.0000 C   0  0  0

+   -2.7727    0.5236    0.0000 C   0  0  0

+   -0.2941    0.8376    0.0000 C   0  0  0

+   -3.8266   -0.4416    0.0000 O   0  0  0

+    1.4411   -0.0867    0.0000 Br  0  0  0

+   -2.0729   -1.1411    0.0000 H   0  0  0

+   -0.5567   -0.9490    0.0000 H   0  0  0

+   -2.1221    1.4689    0.0000 H   0  0  0

+   -3.6384    1.2768    0.0000 H   0  0  0

+    0.3564    1.7829    0.0000 H   0  0  0

+   -1.1598    1.5908    0.0000 H   0  0  0

+   -4.6728   -1.2166    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  1  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+39156-41-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+   -6.0579   -0.8831    0.0489 C   0  0  0

+   -6.9565    0.0575   -0.4506 C   0  0  0

+   -4.8678   -0.4674    0.6208 C   0  0  0

+   -6.3529   -2.2101   -0.0205 O   0  0  0

+   -6.6564    1.4088   -0.3737 C   0  0  0

+   -8.1603   -0.3612   -1.0286 N   0  0  0

+   -4.5689    0.8806    0.6973 C   0  0  0

+   -5.2525   -2.9089    0.5650 C   0  0  0

+   -5.4614    1.8210    0.2008 C   0  0  0

+   -5.1565    3.1843    0.2790 N   0  0  0

+    7.9693   -0.1145   -0.0513 S   0  0  0

+    6.9878    0.9129   -0.5969 O   0  0  0

+    9.1639    0.6476    0.5041 O   0  0  0

+    7.3287   -0.7012    1.0733 O   0  0  0

+    8.4555   -0.8229   -1.1831 O   0  0  0

+   -4.1377   -1.1161    0.0000 H   0  0  0

+   -7.3851    2.0591    0.0000 H   0  0  0

+   -8.8994    0.2772    0.0000 H   0  0  0

+   -8.3437   -1.3205    0.0000 H   0  0  0

+   -3.6278    1.1416    0.0000 H   0  0  0

+   -5.7761   -3.7334    0.0000 H   0  0  0

+   -4.4281   -3.4325    0.0000 H   0  0  0

+   -4.7289   -2.0844    0.0000 H   0  0  0

+   -4.2245    3.4762    0.0000 H   0  0  0

+   -5.8753    3.8455    0.0000 H   0  0  0

+    6.3132    1.6191    0.0000 H   0  0  0

+    9.9873    1.1729    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+ 11 12  1  0

+ 11 13  1  0

+ 11 14  2  0

+ 11 15  2  0

+  7  9  2  0

+  3 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+  8 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+230-27-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+    0.7361   -0.3686   -0.0015 C   0  0  0

+   -0.7303   -0.3649   -0.0010 C   0  0  0

+    1.4199    0.8680   -0.0007 C   0  0  0

+    1.4622   -1.5615    0.0031 C   0  0  0

+   -1.3999    0.8795    0.0002 C   0  0  0

+   -1.4256   -1.4979   -0.0013 N   0  0  0

+    0.6889    2.0785    0.0009 C   0  0  0

+    2.8222    0.8734   -0.0012 C   0  0  0

+    2.8273   -1.5224    0.0024 C   0  0  0

+   -0.6599    2.0831    0.0014 C   0  0  0

+   -2.8043    0.8922    0.0007 C   0  0  0

+   -2.7399   -1.4942   -0.0004 C   0  0  0

+    3.5037   -0.3081   -0.0023 C   0  0  0

+   -3.4630   -0.3076   -0.0001 C   0  0  0

+    0.9634   -2.4797    0.0000 H   0  0  0

+    1.2040    2.9877    0.0000 H   0  0  0

+    3.3431    1.7792    0.0000 H   0  0  0

+    3.3696   -2.4156    0.0000 H   0  0  0

+   -1.1683    2.9960    0.0000 H   0  0  0

+   -3.3324    1.7939    0.0000 H   0  0  0

+   -3.2529   -2.4045    0.0000 H   0  0  0

+    4.5486   -0.3003    0.0000 H   0  0  0

+   -4.5077   -0.3312    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  8 13  2  0

+ 11 14  2  0

+  7 10  1  0

+  9 13  1  0

+ 12 14  1  0

+  4 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1321-74-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    0.7038   -0.2139   -0.0021 C   0  0  0

+   -0.7038   -0.2139   -0.0005 C   0  0  0

+    1.3917    0.9989   -0.0018 C   0  0  0

+    1.4465   -1.4892    0.0022 C   0  0  0

+   -1.3917    0.9989    0.0012 C   0  0  0

+   -1.4466   -1.4892   -0.0012 C   0  0  0

+    0.6927    2.1883   -0.0001 C   0  0  0

+    2.7737   -1.4842    0.0007 C   0  0  0

+   -0.6926    2.1883    0.0014 C   0  0  0

+   -2.7737   -1.4841    0.0002 C   0  0  0

+    2.4340    1.0069    0.0000 H   0  0  0

+    0.9287   -2.3939    0.0000 H   0  0  0

+   -2.4340    1.0069    0.0000 H   0  0  0

+   -0.9289   -2.3939    0.0000 H   0  0  0

+    1.2104    3.0930    0.0000 H   0  0  0

+    3.2983   -2.3849    0.0000 H   0  0  0

+    3.2915   -0.5795    0.0000 H   0  0  0

+   -1.2103    3.0930    0.0000 H   0  0  0

+   -3.2914   -0.5794    0.0000 H   0  0  0

+   -3.2983   -2.3848    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

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+  7  9  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4569-77-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -0.4385    0.7511   -0.0044 C   0  0  0

+   -0.4498   -0.7185   -0.0013 C   0  0  0

+    0.7153    1.4105   -0.0046 N   0  0  0

+   -1.6676    1.4410   -0.0013 C   0  0  0

+    0.6931   -1.3953    0.0013 N   0  0  0

+   -1.6905   -1.3901   -0.0007 C   0  0  0

+    1.8590    0.7320   -0.0020 C   0  0  0

+   -2.8352    0.7378    0.0045 C   0  0  0

+    1.8474   -0.7349    0.0011 C   0  0  0

+   -2.8453   -0.6712   -0.0030 C   0  0  0

+    3.1018    1.3998   -0.0016 C   0  0  0

+   -4.0459    1.4277    0.0076 N   0  0  0

+    3.0794   -1.4223    0.0034 C   0  0  0

+   -4.0350   -1.3264   -0.0029 O   0  0  0

+    4.2514    0.6772    0.0016 C   0  0  0

+    4.2403   -0.7180    0.0026 C   0  0  0

+   -1.6834    2.4746    0.0000 H   0  0  0

+   -1.7219   -2.4233    0.0000 H   0  0  0

+    3.1370    2.4329    0.0000 H   0  0  0

+   -4.0517    2.4614    0.0000 H   0  0  0

+   -4.9382    0.9058    0.0000 H   0  0  0

+    3.0982   -2.4558    0.0000 H   0  0  0

+   -4.9404   -1.8251    0.0000 H   0  0  0

+    5.1581    1.1735    0.0000 H   0  0  0

+    5.1390   -1.2287    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 11 15  2  0

+ 13 16  2  0

+  7  9  1  0

+  8 10  2  0

+ 15 16  1  0

+  4 17  1  0

+  6 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+161697-04-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+   -0.3573    0.3952    0.0034 C   0  0  0

+   -0.6021   -1.0020    0.0007 C   0  0  0

+    0.9662    0.8632    0.0030 C   0  0  0

+   -1.3897    1.2467    0.0007 N   0  0  0

+   -1.8617   -1.4503    0.0007 N   0  0  0

+    0.4841   -1.8961   -0.0022 C   0  0  0

+    2.0065   -0.0398    0.0000 C   0  0  0

+    1.2471    2.3438    0.0063 C   0  0  0

+   -2.6180    0.7805   -0.0044 C   0  0  0

+   -2.8584   -0.5945    0.0031 C   0  0  0

+    1.7558   -1.4186   -0.0026 C   0  0  0

+    3.3221    0.4227   -0.0004 N   0  0  0

+   -3.7798    1.7404   -0.0069 C   0  0  0

+   -4.2770   -1.1029    0.0030 C   0  0  0

+    3.9765   -0.1649    1.1763 C   0  0  0

+    3.9740   -0.1600   -1.1809 C   0  0  0

+    0.3126   -2.9278    0.0000 H   0  0  0

+    2.2747    2.1488    0.0000 H   0  0  0

+    1.4421    3.3714    0.0000 H   0  0  0

+    0.2195    2.5388    0.0000 H   0  0  0

+    2.5586   -2.0890    0.0000 H   0  0  0

+   -3.1136    2.5467    0.0000 H   0  0  0

+   -4.5861    2.4066    0.0000 H   0  0  0

+   -4.4460    0.9341    0.0000 H   0  0  0

+   -4.6299   -0.1183    0.0000 H   0  0  0

+   -5.2616   -1.4558    0.0000 H   0  0  0

+   -3.9241   -2.0875    0.0000 H   0  0  0

+    3.2777   -0.9431    0.0000 H   0  0  0

+    4.7547   -0.8637    0.0000 H   0  0  0

+    4.6753    0.6133    0.0000 H   0  0  0

+    3.2770   -0.9398    0.0000 H   0  0  0

+    4.7538   -0.8570    0.0000 H   0  0  0

+    4.6710    0.6198    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 12 15  1  0

+ 12 16  1  0

+  7 11  1  0

+  9 10  1  0

+  6 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+ 11 21  1  0

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+ 15 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-11-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.4026    0.0001   -0.0275 C   0  0  0

+    1.0936   -1.1972   -0.0099 C   0  0  0

+    1.0935    1.1971   -0.0098 C   0  0  0

+   -1.3586    0.0002   -0.0799 S   0  0  0

+    2.4753   -1.1973    0.0254 C   0  0  0

+    2.4756    1.1970    0.0254 C   0  0  0

+   -1.8566   -0.0033    1.3584 O   0  0  0

+   -1.7290    1.2640   -0.6136 O   0  0  0

+   -1.7289   -1.2610   -0.6197 O   0  0  0

+    3.1664    0.0000    0.0430 C   0  0  0

+    0.5752   -2.0948    0.0000 H   0  0  0

+    0.5752    2.0948    0.0000 H   0  0  0

+    2.9936   -2.0950    0.0000 H   0  0  0

+    2.9940    2.0946    0.0000 H   0  0  0

+   -2.8931   -0.0106    0.0000 H   0  0  0

+    4.2029    0.0000    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  5 10  1  0

+  6 10  2  0

+  2 11  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+107097-80-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 60 60                          1 V2000

+   -1.4109    0.8176   -0.5532 C   0  0  0

+   -2.0487   -0.4891   -0.9490 C   0  0  0

+    0.0355    0.7413   -0.7730 N   0  0  0

+   -1.9966    1.9485   -1.4012 C   0  0  0

+   -2.8049   -1.1659   -0.0621 N   0  0  0

+   -1.8816   -0.9318   -2.0657 O   0  0  0

+    0.8383    0.2469    0.1901 C   0  0  0

+   -1.7572    3.2875   -0.7009 C   0  0  0

+   -2.9264   -0.6831    1.3157 C   0  0  0

+   -3.5054   -2.3843   -0.4758 C   0  0  0

+    2.3051    0.2634    0.0100 C   0  0  0

+    0.3559   -0.2127    1.2068 O   0  0  0

+   -2.3341    4.4014   -1.5361 C   0  0  0

+   -4.1042    0.2886    1.4136 C   0  0  0

+   -2.5235   -3.5576   -0.4883 C   0  0  0

+    3.1392   -0.2482    1.0060 C   0  0  0

+    2.8615    0.7851   -1.1591 C   0  0  0

+   -2.2407    5.6728   -1.1159 O   0  0  0

+   -2.8807    4.1500   -2.5839 O   0  0  0

+   -4.2311    0.7928    2.8526 C   0  0  0

+   -3.2551   -4.8301   -0.9204 C   0  0  0

+    4.5079   -0.2304    0.8318 C   0  0  0

+    4.2311    0.7977   -1.3223 C   0  0  0

+   -5.4088    1.7645    2.9505 C   0  0  0

+   -2.3381   -5.9260   -0.9321 O   0  0  0

+    5.0544    0.2945   -0.3293 C   0  0  0

+    5.5473   -0.8658    2.0686 Cl  0  0  0

+   -5.5357    2.2688    4.3894 C   0  0  0

+   -3.0771   -7.0785   -1.3413 C   0  0  0

+    6.7772    0.3144   -0.5419 Cl  0  0  0

+   -2.3665    0.8062    0.0000 H   0  0  0

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+   -2.5740    0.2052    0.0000 H   0  0  0

+   -4.2724   -1.8142    0.0000 H   0  0  0

+   -4.1614   -3.0792    0.0000 H   0  0  0

+   -5.0578    0.3512    0.0000 H   0  0  0

+   -4.4566   -0.5997    0.0000 H   0  0  0

+   -1.7565   -4.1277    0.0000 H   0  0  0

+   -1.8675   -2.8627    0.0000 H   0  0  0

+    2.8856   -1.1696    0.0000 H   0  0  0

+    2.5060    1.6721    0.0000 H   0  0  0

+   -2.1707    6.6259    0.0000 H   0  0  0

+   -3.2775    0.7302    0.0000 H   0  0  0

+   -3.8787    1.6811    0.0000 H   0  0  0

+   -4.0221   -4.2600    0.0000 H   0  0  0

+   -3.9111   -5.5250    0.0000 H   0  0  0

+    4.4857    1.7188    0.0000 H   0  0  0

+   -6.3624    1.8272    0.0000 H   0  0  0

+   -5.7613    0.8762    0.0000 H   0  0  0

+   -4.6089    2.5020    0.0000 H   0  0  0

+   -5.7689    3.1956    0.0000 H   0  0  0

+   -6.4625    2.0356    0.0000 H   0  0  0

+   -3.8816   -6.5627    0.0000 H   0  0  0

+   -3.5929   -7.8830    0.0000 H   0  0  0

+   -2.2726   -7.5943    0.0000 H   0  0  0

+  1  2  1  0

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+ 24 28  1  0

+ 25 29  1  0

+ 26 30  1  0

+ 23 26  2  0

+  1 31  1  0

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+ 28 55  1  0

+ 28 56  1  0

+ 28 57  1  0

+ 29 58  1  0

+ 29 59  1  0

+ 29 60  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1070-70-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+    4.2865   -0.0649   -0.0010 C   0  0  0

+    3.0490    0.4697   -0.0002 O   0  0  0

+    5.4657    0.8119   -0.0001 C   0  0  0

+    4.4269   -1.2721    0.0026 O   0  0  0

+    1.8839   -0.3968   -0.0011 C   0  0  0

+    6.6874    0.2842   -0.0008 C   0  0  0

+    0.6139    0.4565    0.0000 C   0  0  0

+   -0.6139   -0.4565   -0.0009 C   0  0  0

+   -1.8839    0.3968    0.0002 C   0  0  0

+   -3.0490   -0.4697   -0.0007 O   0  0  0

+   -4.2865    0.0649    0.0001 C   0  0  0

+   -5.4657   -0.8119   -0.0008 C   0  0  0

+   -4.4269    1.2721    0.0016 O   0  0  0

+   -6.6874   -0.2842    0.0000 C   0  0  0

+    5.3399    1.8936    0.0000 H   0  0  0

+    1.1783   -1.2263    0.0000 H   0  0  0

+    2.6284   -1.1916    0.0000 H   0  0  0

+    6.8133   -0.7975    0.0000 H   0  0  0

+    7.5612    0.9341    0.0000 H   0  0  0

+    1.3195    1.2860    0.0000 H   0  0  0

+   -0.1305    1.2513    0.0000 H   0  0  0

+   -1.3195   -1.2860    0.0000 H   0  0  0

+    0.1305   -1.2513    0.0000 H   0  0  0

+   -1.1783    1.2263    0.0000 H   0  0  0

+   -2.6284    1.1916    0.0000 H   0  0  0

+   -5.3399   -1.8936    0.0000 H   0  0  0

+   -6.8133    0.7975    0.0000 H   0  0  0

+   -7.5612   -0.9341    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  1  0

+  7  8  1  0

+  8  9  1  0

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+ 10 11  1  0

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+  8 23  1  0

+  9 24  1  0

+  9 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+496-72-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.6724    0.7696    0.0018 C   0  0  0

+   -1.0749   -0.5658    0.0004 C   0  0  0

+    0.6785    1.0823    0.0017 C   0  0  0

+   -1.6296    1.7915   -0.0025 N   0  0  0

+   -0.1219   -1.5730   -0.0011 C   0  0  0

+   -2.4374   -0.8884    0.0010 N   0  0  0

+    1.6221    0.0716    0.0001 C   0  0  0

+    1.2231   -1.2521   -0.0012 C   0  0  0

+    3.0897    0.4139    0.0000 C   0  0  0

+    0.9820    2.0770    0.0000 H   0  0  0

+   -1.3278    2.7867    0.0000 H   0  0  0

+   -2.6424    1.5553    0.0000 H   0  0  0

+   -0.4187   -2.5697    0.0000 H   0  0  0

+   -3.1509   -0.1318    0.0000 H   0  0  0

+   -2.7359   -1.8846    0.0000 H   0  0  0

+    1.9366   -2.0087    0.0000 H   0  0  0

+    3.3259   -0.5989    0.0000 H   0  0  0

+    4.1025    0.6501    0.0000 H   0  0  0

+    2.8535    1.4267    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+103-50-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    2.3973   -0.4940   -0.0405 C   0  0  0

+    1.1471   -1.3352   -0.0151 C   0  0  0

+    3.3232   -0.6007    0.9807 C   0  0  0

+    2.6209    0.3800   -1.0876 C   0  0  0

+    0.0000   -0.4832    0.0018 O   0  0  0

+    4.4697    0.1708    0.9574 C   0  0  0

+    3.7678    1.1518   -1.1109 C   0  0  0

+   -1.1470   -1.3352    0.0255 C   0  0  0

+    4.6906    1.0493   -0.0871 C   0  0  0

+   -2.3972   -0.4941    0.0442 C   0  0  0

+   -3.3228   -0.6091   -0.9757 C   0  0  0

+   -2.6211    0.3885    1.0847 C   0  0  0

+   -4.4699    0.1627   -0.9585 C   0  0  0

+   -3.7677    1.1599    1.1019 C   0  0  0

+   -4.6909    1.0491    0.0786 C   0  0  0

+    0.5541   -1.9691    0.0000 H   0  0  0

+    1.7099   -1.9960    0.0000 H   0  0  0

+    3.5285   -1.4441    0.0000 H   0  0  0

+    1.9117    0.8804    0.0000 H   0  0  0

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+   -1.7098   -1.9960    0.0000 H   0  0  0

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+   -3.5243   -1.4534    0.0000 H   0  0  0

+   -1.9114    0.8882    0.0000 H   0  0  0

+   -5.1806   -0.3356    0.0000 H   0  0  0

+   -3.5644    2.0037    0.0000 H   0  0  0

+   -5.4056    1.5417    0.0000 H   0  0  0

+  1  2  1  0

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+  9 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+632-79-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 16                          1 V2000

+    0.7056   -1.7229    0.0017 C   0  0  0

+   -0.7056   -1.7229    0.0015 C   0  0  0

+    1.3954   -0.5193    0.0010 C   0  0  0

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+    0.6918    0.6773    0.0002 C   0  0  0

+    3.2864   -0.5088    0.0018 Br  0  0  0

+    0.0001   -3.9052   -0.0061 O   0  0  0

+    2.2534   -3.5524   -0.0052 O   0  0  0

+   -0.6918    0.6773    0.0000 C   0  0  0

+   -3.2864   -0.5089    0.0012 Br  0  0  0

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+  5 11  2  0

+  5 12  1  0

+  6 13  2  0

+  7 14  1  0

+ 11 15  1  0

+  6  9  1  0

+  7 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+102000-59-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.1126    0.0000    0.0172 C   0  0  0

+    0.5961   -1.2138    0.0044 C   0  0  0

+    0.5955    1.2138    0.0056 C   0  0  0

+   -1.5812   -0.0002    0.0365 C   0  0  0

+    1.9831   -1.2001   -0.0196 C   0  0  0

+   -0.0892   -2.4215    0.0152 N   0  0  0

+    1.9829    1.2006   -0.0184 C   0  0  0

+   -0.0901    2.4212    0.0176 N   0  0  0

+   -2.2706    0.0030   -1.1221 O   0  0  0

+   -2.1752   -0.0034    1.0972 O   0  0  0

+    2.6681    0.0006   -0.0308 C   0  0  0

+    2.5102   -2.0973    0.0000 H   0  0  0

+   -1.1298   -2.4293    0.0000 H   0  0  0

+    0.4378   -3.3188    0.0000 H   0  0  0

+    2.5096    2.0980    0.0000 H   0  0  0

+    0.4366    3.3186    0.0000 H   0  0  0

+   -1.1307    2.4287    0.0000 H   0  0  0

+   -3.3112    0.0078    0.0000 H   0  0  0

+    3.7087    0.0008    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  7 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+25057-89-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -1.5225    0.6964   -0.3726 C   0  0  0

+   -1.4003   -0.6580   -0.0241 C   0  0  0

+   -0.3767    1.4212   -0.6752 N   0  0  0

+   -2.7739    1.2930   -0.4053 C   0  0  0

+   -0.0721   -1.2892    0.0003 C   0  0  0

+   -2.5447   -1.3926    0.2931 C   0  0  0

+    1.0274    1.0879    0.1385 S   0  0  0

+   -3.8961    0.5530   -0.0899 C   0  0  0

+    1.0539   -0.5609    0.0308 N   0  0  0

+    0.0074   -2.5026   -0.0077 O   0  0  0

+   -3.7806   -0.7841    0.2567 C   0  0  0

+    2.0933    1.5685   -0.6690 O   0  0  0

+    0.7966    1.4098    1.5032 O   0  0  0

+    2.3463   -1.2478   -0.0332 C   0  0  0

+    2.9833   -1.0093   -1.4037 C   0  0  0

+    3.2682   -0.7029    1.0595 C   0  0  0

+   -0.5442    2.4242    0.0000 H   0  0  0

+   -2.8441    2.3074    0.0000 H   0  0  0

+   -2.4872   -2.4078    0.0000 H   0  0  0

+   -4.8114    0.9961    0.0000 H   0  0  0

+   -4.6200   -1.3580    0.0000 H   0  0  0

+    2.2801   -2.2625    0.0000 H   0  0  0

+    3.3398   -1.9616    0.0000 H   0  0  0

+    3.9356   -0.6528    0.0000 H   0  0  0

+    2.6268   -0.0570    0.0000 H   0  0  0

+    3.7856   -1.5783    0.0000 H   0  0  0

+    4.1436   -0.1855    0.0000 H   0  0  0

+    2.7508    0.1725    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  2  0

+  6 11  2  0

+  7 12  2  0

+  7 13  2  0

+  9 14  1  0

+ 14 15  1  0

+ 14 16  1  0

+  7  9  1  0

+  8 11  1  0

+  3 17  1  0

+  4 18  1  0

+  6 19  1  0

+  8 20  1  0

+ 11 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6281-23-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.1572    0.0788   -0.0037 C   0  0  0

+   -0.9824   -0.6441   -0.0035 O   0  0  0

+   -0.1908    1.4142   -0.0009 C   0  0  0

+    1.4740   -0.4400   -0.0011 C   0  0  0

+   -2.0358    0.1841   -0.0006 C   0  0  0

+   -1.5928    1.4612    0.0011 C   0  0  0

+    2.5365    0.4050   -0.0017 C   0  0  0

+   -3.4564   -0.2326    0.0010 N   0  3  0

+    3.8510   -0.1129    0.0009 C   0  0  0

+   -4.3377    0.6082    0.0036 O   0  0  0

+   -3.7439   -1.4161   -0.0003 O   0  5  0

+    4.9076    0.7275    0.0003 O   0  0  0

+    4.0308   -1.3166    0.0036 O   0  0  0

+    0.4425    2.2059    0.0000 H   0  0  0

+    1.6238   -1.4427    0.0000 H   0  0  0

+   -2.1667    2.2970    0.0000 H   0  0  0

+    2.3867    1.4077    0.0000 H   0  0  0

+    5.7010    1.3586    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  2  0

+  8 11  1  0

+  9 12  1  0

+  9 13  2  0

+  5  6  2  0

+  3 14  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+ 12 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+133831-61-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -1.6103   -0.6688    0.2170 C   0  0  0

+   -2.8189   -0.1267   -0.2241 C   0  0  0

+   -0.4754    0.3245    1.1282 S   0  0  0

+   -1.3070   -2.0032   -0.0618 C   0  0  0

+   -3.7031   -0.9093   -0.9363 C   0  0  0

+   -3.1506    1.2850    0.0725 N   0  3  0

+    1.1769   -0.4211    1.7298 S   0  0  0

+   -2.2015   -2.7768   -0.7702 C   0  0  0

+   -3.3943   -2.2302   -1.2141 C   0  0  0

+   -4.2054    1.7566   -0.3130 O   0  0  0

+   -2.2418    2.0872    0.8044 O   0  5  0

+    2.5670   -0.3368    0.7340 C   0  0  0

+    2.4947    0.2613   -0.4857 C   0  0  0

+    3.7358   -0.8642    1.1596 F   0  0  0

+    3.9043    0.3469   -1.4954 Cl  0  0  0

+    0.9929    0.9390   -1.0325 Cl  0  0  0

+   -0.3517   -2.3167    0.0000 H   0  0  0

+   -4.6611   -0.6042    0.0000 H   0  0  0

+   -2.0595   -3.7721    0.0000 H   0  0  0

+   -4.1727   -2.8666    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  6 11  1  0

+  7 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+ 13 15  1  0

+ 13 16  1  0

+  8  9  1  0

+  4 17  1  0

+  5 18  1  0

+  8 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+53-94-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.1077   -0.3835   -0.0011 C   0  0  0

+   -1.5909   -0.4220   -0.0007 C   0  0  0

+    0.3214    0.9416   -0.0002 C   0  0  0

+    0.8371   -1.4126    0.0031 C   0  0  0

+   -2.0889    0.8780    0.0005 C   0  0  0

+   -2.4821   -1.4971   -0.0012 C   0  0  0

+   -0.9078    1.8173    0.0008 C   0  0  0

+    1.6667    1.2373    0.0000 C   0  0  0

+    2.1819   -1.1145    0.0016 C   0  0  0

+   -3.4497    1.1010    0.0006 C   0  0  0

+   -3.8415   -1.2645   -0.0006 C   0  0  0

+    2.6040    0.2103   -0.0006 C   0  0  0

+   -4.3269    0.0310   -0.0003 C   0  0  0

+    3.9673    0.5089   -0.0004 N   0  0  0

+    4.9213   -0.5374   -0.0011 O   0  0  0

+    0.5236   -2.4085    0.0000 H   0  0  0

+   -2.1196   -2.4762    0.0000 H   0  0  0

+   -0.2254    2.6075    0.0000 H   0  0  0

+   -1.6310    2.5704    0.0000 H   0  0  0

+    1.9826    2.2325    0.0000 H   0  0  0

+    2.8861   -1.8854    0.0000 H   0  0  0

+   -3.8183    2.0779    0.0000 H   0  0  0

+   -4.5068   -2.0692    0.0000 H   0  0  0

+   -5.3570    0.2016    0.0000 H   0  0  0

+    4.2838    1.5039    0.0000 H   0  0  0

+    5.6248   -1.3089    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+ 10 13  2  0

+ 12 14  1  0

+ 14 15  1  0

+  5  7  1  0

+  9 12  1  0

+ 11 13  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+134785-76-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 39                          1 V2000

+    2.0340   -1.0591    0.0945 C   0  0  0

+    0.8293   -0.1981    0.1211 C   0  0  0

+    3.3792   -0.4477   -0.0072 C   0  0  0

+    1.9108   -2.3539    0.1659 N   0  0  0

+   -0.4350   -0.7736    0.0700 C   0  0  0

+    0.9671    1.1918    0.2033 C   0  0  0

+    3.9446   -0.2051   -1.2588 C   0  0  0

+    4.0823   -0.1073    1.1487 C   0  0  0

+    3.0643   -3.1718    0.2410 O   0  0  0

+   -1.5643    0.0447    0.0960 C   0  0  0

+   -0.1365    1.9967    0.2290 C   0  0  0

+    5.1977    0.3645   -1.3483 C   0  0  0

+    5.3344    0.4617    1.0490 C   0  0  0

+   -1.4074    1.4398    0.1734 C   0  0  0

+   -2.8996   -0.2059    0.0612 N   0  0  0

+    5.8946    0.6956   -0.1972 C   0  0  0

+   -2.6851    1.9695    0.1815 N   0  0  0

+   -3.5591    0.9231    0.1114 C   0  0  0

+    7.1217    1.2533   -0.2899 F   0  0  0

+   -4.9384    1.0392    0.0948 N   0  0  0

+   -5.7047   -0.0551   -0.0834 C   0  0  0

+   -7.0394    0.0707   -0.2070 O   0  0  0

+   -5.1910   -1.1550   -0.1326 O   0  0  0

+   -7.8650   -1.1082   -0.3989 C   0  0  0

+   -0.5376   -1.7964    0.0000 H   0  0  0

+    1.9053    1.6118    0.0000 H   0  0  0

+    4.3600   -1.1454    0.0000 H   0  0  0

+    3.6456    0.8233    0.0000 H   0  0  0

+    3.9029   -3.7664    0.0000 H   0  0  0

+   -0.0251    3.0186    0.0000 H   0  0  0

+    5.6310   -0.5677    0.0000 H   0  0  0

+    4.9237    1.4041    0.0000 H   0  0  0

+   -2.9304    2.9678    0.0000 H   0  0  0

+   -5.3744    1.9702    0.0000 H   0  0  0

+   -8.7070   -0.5185    0.0000 H   0  0  0

+   -8.4547   -1.9502    0.0000 H   0  0  0

+   -7.0230   -1.6979    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

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+ 14 17  1  0

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+ 20 21  1  0

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+ 11 14  1  0

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+  5 25  1  0

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+ 11 30  1  0

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+ 13 32  1  0

+ 17 33  1  0

+ 20 34  1  0

+ 24 35  1  0

+ 24 36  1  0

+ 24 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2310-17-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+   -2.2603    0.1979    0.2722 C   0  0  0

+   -3.3172    1.0361   -0.0818 C   0  0  0

+   -1.1299    1.0077    0.3846 N   0  0  0

+   -2.4765   -1.1617    0.4335 C   0  0  0

+   -2.8203    2.2940   -0.1732 O   0  0  0

+   -4.5841    0.5047   -0.2661 C   0  0  0

+   -1.5079    2.2714    0.1076 C   0  0  0

+    0.2209    0.5655    0.7397 C   0  0  0

+   -3.7409   -1.6839    0.2427 C   0  0  0

+   -4.7939   -0.8511   -0.0985 C   0  0  0

+   -0.7739    3.2408    0.1117 O   0  0  0

+    1.1284    0.1241   -0.7676 S   0  0  0

+   -6.3812   -1.5151   -0.3290 Cl  0  0  0

+    2.9851   -0.4543    0.0765 P   0  0  0

+    3.8735   -1.1997   -1.0403 O   0  0  0

+    3.7669    0.8523    0.6000 O   0  0  0

+    2.6841   -1.6120    1.5054 S   0  0  0

+    5.0299   -1.7111   -0.3745 C   0  0  0

+    3.8307    1.7633   -0.4991 C   0  0  0

+    5.9215   -2.4354   -1.3850 C   0  0  0

+    4.5657    3.0336   -0.0665 C   0  0  0

+   -1.6815   -1.7895    0.0000 H   0  0  0

+   -5.3822    1.1287    0.0000 H   0  0  0

+    1.0335    1.1704    0.0000 H   0  0  0

+    0.0577    1.5653    0.0000 H   0  0  0

+   -3.8810   -2.6872    0.0000 H   0  0  0

+    5.9405   -1.2672    0.0000 H   0  0  0

+    5.0111   -0.6982    0.0000 H   0  0  0

+    3.1983    2.5547    0.0000 H   0  0  0

+    2.8636    1.4619    0.0000 H   0  0  0

+    5.2828   -3.2217    0.0000 H   0  0  0

+    6.7078   -3.0741    0.0000 H   0  0  0

+    6.5602   -1.6491    0.0000 H   0  0  0

+    5.4425    2.5263    0.0000 H   0  0  0

+    5.0730    3.9104    0.0000 H   0  0  0

+    3.6889    3.5409    0.0000 H   0  0  0

+  1  2  2  0

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+  5  7  1  0

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+ 18 27  1  0

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+ 20 31  1  0

+ 20 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+ 21 35  1  0

+ 21 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+313-80-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 28                          1 V2000

+    0.7533    0.0442   -0.0019 C   0  0  0

+   -0.7176   -0.0086   -0.0012 C   0  0  0

+    1.3814    1.1955   -0.0008 C   0  0  0

+    1.4898   -1.2336    0.0022 C   0  0  0

+   -1.4527    1.2713    0.0009 C   0  0  0

+   -1.3547   -1.1542   -0.0020 C   0  0  0

+    0.6418    2.4665    0.0015 C   0  0  0

+    2.8579    1.1972   -0.0015 C   0  0  0

+    0.7019   -2.4785    0.0067 C   0  0  0

+    2.8007   -1.2283    0.0015 C   0  0  0

+   -0.6743    2.5181    0.0020 C   0  0  0

+   -2.7656    1.2335    0.0012 C   0  0  0

+   -0.6121   -2.4256   -0.0038 C   0  0  0

+   -2.7105   -1.1649   -0.0008 N   0  0  0

+    3.5199    0.0599   -0.0032 C   0  0  0

+   -3.4078   -0.0985   -0.0006 C   0  0  0

+    1.2100    3.4112    0.0000 H   0  0  0

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+   -4.5079   -0.1700    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+619-17-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -1.4731    0.1183    0.0023 C   0  0  0

+   -0.7347   -1.0468    0.0208 C   0  0  0

+   -0.8395    1.3512   -0.0088 C   0  0  0

+   -2.9517    0.0514   -0.0121 N   0  3  0

+    0.6538   -0.9910    0.0286 C   0  0  0

+    0.5356    1.4273   -0.0014 C   0  0  0

+   -3.6076    1.0776   -0.0285 O   0  0  0

+   -3.5125   -1.0298   -0.0075 O   0  5  0

+    1.2987    0.2561    0.0174 C   0  0  0

+    1.3992   -2.1621    0.0477 N   0  0  0

+    2.7697    0.3299    0.0249 C   0  0  0

+    3.4529    0.2798   -1.1357 O   0  0  0

+    3.3674    0.4360    1.0777 O   0  0  0

+   -1.2174   -1.9676    0.0000 H   0  0  0

+   -1.4055    2.2233    0.0000 H   0  0  0

+    1.0055    2.3547    0.0000 H   0  0  0

+    0.9188   -3.0841    0.0000 H   0  0  0

+    2.4379   -2.1172    0.0000 H   0  0  0

+    4.4897    0.2038    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  9 11  1  0

+ 11 12  1  0

+ 11 13  2  0

+  6  9  1  0

+  2 14  1  0

+  3 15  1  0

+  6 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 12 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+116374-66-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 46                          1 V2000

+    1.2093    0.6804   -0.1596 C   0  0  0

+    0.4264   -0.4374   -0.5085 C   0  0  0

+    2.5341    0.4847    0.3110 C   0  0  0

+    0.6987    1.9852   -0.2765 C   0  0  0

+    1.0068   -1.7138   -0.3708 C   0  0  0

+   -0.8645   -0.2876   -0.9689 N   0  0  0

+    3.0422   -0.7411    0.4249 N   0  0  0

+    3.3080    1.6140    0.6573 C   0  0  0

+    1.4762    3.0473    0.0669 C   0  0  0

+   -0.6797    2.2024   -0.7720 N   0  3  0

+    2.3390   -1.8265    0.1072 C   0  0  0

+    0.2862   -2.8747   -0.7000 C   0  0  0

+   -1.7480   -0.4397    0.1948 C   0  0  0

+    2.7767    2.8608    0.5357 C   0  0  0

+    4.5717    1.4569    1.1083 F   0  0  0

+   -0.9444    2.0015   -1.9437 O   0  0  0

+   -1.5488    2.5820   -0.0077 O   0  5  0

+    2.9081   -3.1098    0.2404 C   0  0  0

+    0.8719   -4.0945   -0.5576 C   0  0  0

+   -3.2062   -0.4400   -0.2685 C   0  0  0

+    2.1802   -4.2096   -0.0875 C   0  0  0

+   -4.1264   -0.5984    0.9435 C   0  0  0

+   -5.5264   -0.5986    0.4987 N   0  0  0

+   -6.3522   -0.7532    1.7037 C   0  0  0

+   -5.8009    0.7434   -0.0319 C   0  0  0

+   -0.8921    0.7147    0.0000 H   0  0  0

+    1.0874    3.9716    0.0000 H   0  0  0

+   -0.7151   -2.8206    0.0000 H   0  0  0

+   -2.1991   -1.3352    0.0000 H   0  0  0

+   -1.1513   -1.2456    0.0000 H   0  0  0

+    3.3877    3.6559    0.0000 H   0  0  0

+    3.9073   -3.1936    0.0000 H   0  0  0

+    0.3012   -4.9190    0.0000 H   0  0  0

+   -2.7551    0.4555    0.0000 H   0  0  0

+   -3.8029    0.3659    0.0000 H   0  0  0

+    2.6156   -5.1128    0.0000 H   0  0  0

+   -4.5775   -1.4939    0.0000 H   0  0  0

+   -3.5298   -1.4043    0.0000 H   0  0  0

+   -6.5367    0.2324    0.0000 H   0  0  0

+   -7.3378   -0.9377    0.0000 H   0  0  0

+   -6.1677   -1.7388    0.0000 H   0  0  0

+   -4.8185    0.9443    0.0000 H   0  0  0

+   -6.0018    1.7258    0.0000 H   0  0  0

+   -6.7833    0.5425    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 20 22  1  0

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+ 23 24  1  0

+ 23 25  1  0

+  7 11  1  0

+  9 14  1  0

+ 19 21  1  0

+  6 26  1  0

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+ 12 28  1  0

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+ 24 39  1  0

+ 24 40  1  0

+ 24 41  1  0

+ 25 42  1  0

+ 25 43  1  0

+ 25 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102-70-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 24                          1 V2000

+   -0.1244   -0.2374   -0.1376 N   0  0  0

+    0.8191   -1.2766   -0.5711 C   0  0  0

+    0.2821    1.0067   -0.8046 C   0  0  0

+   -1.4365   -0.6023   -0.6883 C   0  0  0

+    2.1929   -0.9619   -0.0375 C   0  0  0

+    0.1881    2.1527    0.1694 C   0  0  0

+   -2.3921   -0.8918    0.4404 C   0  0  0

+    2.7968   -1.8099    0.7577 C   0  0  0

+    1.2304    2.9165    0.3848 C   0  0  0

+   -3.5356   -0.2564    0.5098 C   0  0  0

+   -0.0088   -1.8032    0.0000 H   0  0  0

+    1.1974   -2.1819    0.0000 H   0  0  0

+    1.0282    0.3695    0.0000 H   0  0  0

+    1.1556    1.4536    0.0000 H   0  0  0

+   -1.1988    0.3496    0.0000 H   0  0  0

+   -2.1472    0.0741    0.0000 H   0  0  0

+    2.5416   -0.0448    0.0000 H   0  0  0

+   -0.7044    2.5602    0.0000 H   0  0  0

+   -2.4964   -1.8674    0.0000 H   0  0  0

+    2.3893   -2.7024    0.0000 H   0  0  0

+    3.7735   -1.7166    0.0000 H   0  0  0

+    2.1283    2.5211    0.0000 H   0  0  0

+    1.1239    3.8918    0.0000 H   0  0  0

+   -3.5517    0.7246    0.0000 H   0  0  0

+   -4.3771   -0.7608    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  2  0

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+  7 10  2  0

+  2 11  1  0

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+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+71711-58-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 40                          1 V2000

+    0.1945    0.5200    0.0036 C   0  0  0

+   -0.0914   -0.8672    0.0017 C   0  0  0

+    1.6001    0.9499    0.0025 C   0  0  0

+   -0.7797    1.4185    0.0008 N   0  0  0

+   -1.4325   -1.2914    0.0025 C   0  0  0

+    0.9541   -1.8185   -0.0015 C   0  0  0

+    2.6149   -0.0317   -0.0002 C   0  0  0

+    1.9462    2.3020    0.0038 C   0  0  0

+   -2.0661    1.0663   -0.0041 C   0  0  0

+   -2.4380   -0.3027    0.0052 C   0  0  0

+   -1.7544   -2.6338    0.0002 N   0  0  0

+    2.2499   -1.4443   -0.0020 C   0  0  0

+    0.6127   -3.2863   -0.0038 C   0  0  0

+    3.9571    0.3690   -0.0013 C   0  0  0

+    3.2644    2.6625    0.0023 C   0  0  0

+   -3.0775    2.0463   -0.0075 C   0  0  0

+   -3.7979   -0.6535    0.0060 C   0  0  0

+    3.3306   -2.4947   -0.0044 C   0  0  0

+    4.2652    1.6989    0.0004 C   0  0  0

+   -4.3844    1.6698   -0.0130 C   0  0  0

+   -4.7459    0.3235    0.0087 C   0  0  0

+    1.1963    3.0397    0.0000 H   0  0  0

+   -2.7629   -2.9328    0.0000 H   0  0  0

+   -0.9912   -3.3577    0.0000 H   0  0  0

+   -0.4119   -3.0480    0.0000 H   0  0  0

+    0.3744   -4.3109    0.0000 H   0  0  0

+    1.6373   -3.5246    0.0000 H   0  0  0

+    4.7238   -0.3512    0.0000 H   0  0  0

+    3.5244    3.6818    0.0000 H   0  0  0

+   -2.8228    3.0669    0.0000 H   0  0  0

+   -4.0825   -1.6662    0.0000 H   0  0  0

+    2.5974   -3.2490    0.0000 H   0  0  0

+    4.0849   -3.2279    0.0000 H   0  0  0

+    4.0638   -1.7404    0.0000 H   0  0  0

+    5.2737    1.9980    0.0000 H   0  0  0

+   -5.1350    2.4068    0.0000 H   0  0  0

+   -5.7641    0.0592    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  8  1  0

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+ 12 18  1  0

+ 14 19  2  0

+ 16 20  2  0

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+  7 12  1  0

+  9 10  1  0

+ 15 19  1  0

+ 20 21  1  0

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+ 15 29  1  0

+ 16 30  1  0

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+ 18 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+103-69-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.0472   -0.2619    0.0029 C   0  0  0

+    0.8829   -1.2933    0.0014 C   0  0  0

+    0.3845    1.0587    0.0019 C   0  0  0

+   -1.4136   -0.5516   -0.0003 N   0  0  0

+    2.2334   -1.0033   -0.0012 C   0  0  0

+    1.7360    1.3415   -0.0007 C   0  0  0

+   -2.3933    0.5377    0.0013 C   0  0  0

+    2.6596    0.3120   -0.0022 C   0  0  0

+   -3.8069   -0.0478   -0.0029 C   0  0  0

+    0.5624   -2.2844    0.0000 H   0  0  0

+   -0.3106    1.8345    0.0000 H   0  0  0

+   -1.7360   -1.5421    0.0000 H   0  0  0

+    2.9315   -1.7764    0.0000 H   0  0  0

+    2.0603    2.3313    0.0000 H   0  0  0

+   -1.5451    1.1423    0.0000 H   0  0  0

+   -2.8981    1.4488    0.0000 H   0  0  0

+    3.6786    0.5281    0.0000 H   0  0  0

+   -4.2055    0.9145    0.0000 H   0  0  0

+   -4.7692   -0.4464    0.0000 H   0  0  0

+   -3.4083   -1.0101    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

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+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5869-25-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+   -1.2157   -0.0079    0.0021 C   0  0  0

+   -0.5771   -1.1324    0.0017 C   0  0  0

+   -0.2900    1.1239    0.0013 C   0  0  0

+   -2.6640    0.1602   -0.0025 C   0  0  0

+    0.8616   -0.8242    0.0005 C   0  0  0

+   -1.4058   -2.3530    0.0026 C   0  0  0

+    1.0383    0.4920    0.0006 C   0  0  0

+   -0.8137    2.3243    0.0011 C   0  0  0

+   -3.1573    1.5479   -0.0015 C   0  0  0

+   -3.4014   -0.9242   -0.0067 C   0  0  0

+    2.0416   -1.7089   -0.0015 C   0  0  0

+   -2.7219   -2.2385    0.0036 C   0  0  0

+    2.3985    1.0522    0.0005 C   0  0  0

+   -2.2715    2.5278    0.0013 C   0  0  0

+    3.2547   -1.2040   -0.0023 C   0  0  0

+    3.4457    0.2565   -0.0005 C   0  0  0

+    4.6961    0.7785   -0.0004 N   0  0  0

+   -0.9356   -3.3420    0.0000 H   0  0  0

+   -0.1518    3.1967    0.0000 H   0  0  0

+   -4.2312    1.7619    0.0000 H   0  0  0

+   -4.4945   -0.8585    0.0000 H   0  0  0

+    1.9056   -2.7955    0.0000 H   0  0  0

+   -3.3313   -3.1483    0.0000 H   0  0  0

+    2.5400    2.1381    0.0000 H   0  0  0

+   -2.6455    3.5570    0.0000 H   0  0  0

+    4.1243   -1.8695    0.0000 H   0  0  0

+    5.5667    0.1143    0.0000 H   0  0  0

+    4.8360    1.8646    0.0000 H   0  0  0

+  1  2  2  0

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+  5  7  2  0

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+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+120693-41-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 45                          1 V2000

+   -1.3115   -0.1703    0.2808 C   0  0  0

+   -1.9925   -1.4641    0.6185 C   0  0  1

+    0.0965   -0.1457    0.1448 C   0  0  0

+   -2.0169    0.9758    0.1089 C   0  0  0

+   -3.4625   -1.5580    0.2574 C   0  0  2

+   -2.4458   -2.1745   -0.5356 O   0  0  0

+    0.7567    1.1220   -0.1778 C   0  0  0

+    0.8506   -1.3059    0.3152 C   0  0  0

+   -3.5191    0.9504    0.2458 C   0  0  1

+   -1.3838    2.1847   -0.1966 C   0  0  0

+   -4.0644   -0.3247   -0.3951 C   0  0  1

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+    2.2362   -1.2513    0.1775 C   0  0  0

+   -3.8719    0.9803    1.6302 O   0  0  0

+   -3.7600   -0.3278   -1.7913 O   0  0  0

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+ 16 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 21 39  1  0

+ 22 40  1  0

+ 23 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+84736-60-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -1.0392   -0.1294    0.0043 C   0  0  0

+   -0.2805   -1.2929    0.0040 C   0  0  0

+   -0.4081    1.1074    0.0028 C   0  0  0

+   -2.4364   -0.2036    0.0004 N   0  0  0

+    1.0983   -1.2163    0.0022 C   0  0  0

+    0.9715    1.1772    0.0010 C   0  0  0

+   -3.1712    0.9263    0.0007 C   0  0  0

+   -3.0785   -1.4656   -0.0040 O   0  0  0

+    1.7238    0.0172    0.0007 C   0  0  0

+   -4.3824    0.8620   -0.0028 O   0  0  0

+    3.2020    0.0956   -0.0013 N   0  3  0

+    3.7542    1.1812   -0.0026 O   0  0  0

+    3.8660   -0.9255   -0.0016 O   0  5  0

+   -0.7489   -2.2180    0.0000 H   0  0  0

+   -0.9718    1.9777    0.0000 H   0  0  0

+    1.6653   -2.0845    0.0000 H   0  0  0

+    1.4434    2.1006    0.0000 H   0  0  0

+   -2.7010    1.8505    0.0000 H   0  0  0

+   -3.5487   -2.3898    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  1  0

+  5  9  1  0

+  7 10  2  0

+  9 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+  6  9  2  0

+  2 14  1  0

+  3 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+603-85-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.4969   -0.3639    0.0361 C   0  0  0

+   -0.4902    0.6060   -0.0612 C   0  0  0

+    1.9242    0.0277    0.0147 N   0  3  0

+    0.1471   -1.6955    0.1587 C   0  0  0

+   -1.8324    0.2331   -0.0401 C   0  0  0

+   -0.1387    1.9556   -0.1796 N   0  0  0

+    2.6793   -0.4675   -0.8026 O   0  0  0

+    2.3435    0.8451    0.8144 O   0  5  0

+   -1.1852   -2.0641    0.1848 C   0  0  0

+   -2.1744   -1.1038    0.0777 C   0  0  0

+   -2.8045    1.1797   -0.1347 O   0  0  0

+    0.8837   -2.4225    0.0000 H   0  0  0

+    0.8591    2.2305    0.0000 H   0  0  0

+   -0.8756    2.6823    0.0000 H   0  0  0

+   -1.4416   -3.0668    0.0000 H   0  0  0

+   -3.1705   -1.3847    0.0000 H   0  0  0

+   -3.5460    1.9017    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

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+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  9 10  2  0

+  4 12  1  0

+  6 13  1  0

+  6 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7417-67-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.1951   -0.2487   -0.0012 N   0  0  0

+   -1.0914    0.1528   -0.0003 C   0  0  0

+    1.1437    0.6255    0.0000 N   0  0  0

+    0.5163   -1.6781    0.0027 C   0  0  0

+   -1.4218    1.6232    0.0020 C   0  0  0

+   -1.9798   -0.6659   -0.0014 O   0  0  0

+    2.3064    0.2626   -0.0008 O   0  0  0

+   -0.4488   -1.8950    0.0000 H   0  0  0

+    0.7332   -2.6432    0.0000 H   0  0  0

+    1.4814   -1.4612    0.0000 H   0  0  0

+   -0.4567    1.8401    0.0000 H   0  0  0

+   -1.6387    2.5883    0.0000 H   0  0  0

+   -2.3869    1.4063    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3032-55-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+   -0.0001    0.6790   -0.6038 C   0  0  0

+   -1.2494    1.0831    0.1816 C   0  0  0

+    1.2491    1.0835    0.1816 C   0  0  0

+    0.0001   -0.8360   -0.8175 C   0  0  0

+   -0.0002    1.3855   -1.9610 C   0  0  0

+   -2.4161    0.7053   -0.5520 O   0  0  0

+    2.4159    0.7061   -0.5520 O   0  0  0

+    0.0002   -1.4958    0.4500 O   0  0  0

+   -3.5330    1.1036    0.2220 N   0  3  0

+    3.5327    1.1046    0.2220 N   0  3  0

+    0.0004   -2.8872    0.1872 N   0  3  0

+   -3.3649    1.6557    1.2946 O   0  0  0

+   -4.6617    0.8940   -0.1849 O   0  5  0

+    4.6615    0.8954   -0.1849 O   0  0  0

+    3.3644    1.6567    1.2946 O   0  5  0

+    0.0005   -3.2898   -0.9624 O   0  0  0

+    0.0006   -3.6814    1.1106 O   0  5  0

+   -0.7354    1.7914    0.0000 H   0  0  0

+   -1.7637    1.7912    0.0000 H   0  0  0

+    1.7631    1.7918    0.0000 H   0  0  0

+    0.7348    1.7916    0.0000 H   0  0  0

+   -0.7579   -0.3985    0.0000 H   0  0  0

+   -0.7578   -1.2737    0.0000 H   0  0  0

+    0.8750    1.3856    0.0000 H   0  0  0

+   -0.0003    2.2607    0.0000 H   0  0  0

+   -0.8754    1.3854    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  1  0

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+  9 12  2  0

+  9 13  1  0

+ 10 14  2  0

+ 10 15  1  0

+ 11 16  2  0

+ 11 17  1  0

+  2 18  1  0

+  2 19  1  0

+  3 20  1  0

+  3 21  1  0

+  4 22  1  0

+  4 23  1  0

+  5 24  1  0

+  5 25  1  0

+  5 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+42017-89-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 38                          1 V2000

+   -3.9245    0.6526    0.2991 C   0  0  0

+   -5.2114    1.2706   -0.1839 C   0  0  0

+   -3.8016   -0.6682   -0.2322 O   0  0  0

+   -2.7426    1.5033   -0.1703 C   0  0  0

+   -3.9317    0.5889    1.8278 C   0  0  0

+   -5.5396    2.5169    0.1912 O   0  0  0

+   -5.9476    0.6441   -0.9087 O   0  0  0

+   -2.4866   -0.9964   -0.1667 C   0  0  0

+   -1.9256   -1.3721    1.0486 C   0  0  0

+   -1.7052   -0.9614   -1.3166 C   0  0  0

+   -0.5919   -1.7059    1.1195 C   0  0  0

+   -0.3710   -1.2935   -1.2548 C   0  0  0

+    0.1988   -1.6666   -0.0331 C   0  0  0

+    1.6283   -2.0229    0.0381 C   0  0  0

+    2.6558   -0.9617    0.0203 C   0  0  0

+    1.9610   -3.1901    0.1115 O   0  0  0

+    4.0095   -1.2974   -0.0563 C   0  0  0

+    2.2772    0.3822    0.0741 C   0  0  0

+    4.9637   -0.3022   -0.0726 C   0  0  0

+    3.2408    1.3678    0.0572 C   0  0  0

+    4.5823    1.0281   -0.0131 C   0  0  0

+    5.7898    2.2752   -0.0341 Cl  0  0  0

+   -2.1402    0.6664    0.0000 H   0  0  0

+   -1.9057    2.1057    0.0000 H   0  0  0

+   -3.3450    2.3402    0.0000 H   0  0  0

+   -4.9564    0.7047    0.0000 H   0  0  0

+   -4.0475   -0.4358    0.0000 H   0  0  0

+   -2.9070    0.4731    0.0000 H   0  0  0

+   -5.8022    3.5141    0.0000 H   0  0  0

+   -2.3439   -2.3146    0.0000 H   0  0  0

+   -1.6027    0.0647    0.0000 H   0  0  0

+   -0.6926   -2.7322    0.0000 H   0  0  0

+    0.0418   -0.3485    0.0000 H   0  0  0

+    4.2961   -2.2879    0.0000 H   0  0  0

+    1.2780    0.6371    0.0000 H   0  0  0

+    5.9647   -0.5499    0.0000 H   0  0  0

+    2.9614    2.3604    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  8  1  0

+  8  9  2  0

+  8 10  1  0

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+ 10 12  2  0

+ 11 13  2  0

+ 13 14  1  0

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+ 15 17  2  0

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+ 17 19  1  0

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+ 12 13  1  0

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+  9 30  1  0

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+ 11 32  1  0

+ 12 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 20 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+55804-66-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 45                          1 V2000

+   -2.5083   -1.8376    0.3725 O   0  0  0

+   -1.7755   -0.9632   -0.0507 C   0  0  0

+   -0.5657   -1.2568   -0.5873 O   0  0  0

+   -2.1712    0.4556   -0.0056 C   0  0  0

+    0.4596   -0.3996   -0.3546 C   0  0  0

+   -3.5860    0.8504    0.0466 C   0  0  0

+   -1.1566    1.4079   -0.0136 C   0  0  0

+    1.7635   -0.8320   -0.3635 C   0  0  0

+    0.1852    0.9622   -0.0997 C   0  0  0

+   -4.5492   -0.0929    0.0537 O   0  0  0

+   -3.8876    2.0274    0.0832 O   0  0  0

+    2.8267    0.0547   -0.1402 C   0  0  0

+    2.1147   -2.2762   -0.6286 C   0  0  0

+    1.2537    1.8529    0.0751 C   0  0  0

+   -5.9469    0.2972    0.1052 C   0  0  0

+    2.5447    1.4041    0.0457 C   0  0  0

+    4.0891   -0.5051   -0.1374 N   0  0  0

+    3.0899   -2.7260    0.4590 C   0  0  0

+   -6.8262   -0.9549    0.1026 C   0  0  0

+    3.6451    2.4265    0.2144 C   0  0  0

+    4.1150   -1.6522    0.7666 C   0  0  0

+    5.0788    0.4321    0.3938 C   0  0  0

+    4.9506    1.7953   -0.2884 C   0  0  0

+   -1.3794    2.4207    0.0000 H   0  0  0

+    1.0778   -2.2917    0.0000 H   0  0  0

+    1.9000   -3.2907    0.0000 H   0  0  0

+    1.0679    2.8731    0.0000 H   0  0  0

+   -5.5569    1.2581    0.0000 H   0  0  0

+   -6.8575    0.7934    0.0000 H   0  0  0

+    2.5548   -3.6143    0.0000 H   0  0  0

+    3.9141   -3.3554    0.0000 H   0  0  0

+   -7.6749   -0.3589    0.0000 H   0  0  0

+   -7.4222   -1.8036    0.0000 H   0  0  0

+   -5.9775   -1.5509    0.0000 H   0  0  0

+    4.2084    3.2972    0.0000 H   0  0  0

+    2.8507    3.0931    0.0000 H   0  0  0

+    4.6540   -2.5381    0.0000 H   0  0  0

+    5.1103   -1.3611    0.0000 H   0  0  0

+    5.6090   -0.4591    0.0000 H   0  0  0

+    6.0647    0.7536    0.0000 H   0  0  0

+    5.9836    1.7046    0.0000 H   0  0  0

+    5.2262    2.7950    0.0000 H   0  0  0

+  2  1  2  0

+  3  2  1  0

+  4  2  1  0

+  5  3  1  0

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+  7  4  2  0

+  8  5  2  0

+  9  5  1  0

+ 10  6  1  0

+ 11  6  2  0

+ 12  8  1  0

+ 13  8  1  0

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+ 15 10  1  0

+ 16 12  2  0

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+ 18 13  1  0

+ 19 15  1  0

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+ 22 17  1  0

+ 23 20  1  0

+  7  9  1  0

+ 14 16  1  0

+ 18 21  1  0

+ 22 23  1  0

+  7 24  1  0

+ 13 25  1  0

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+ 18 30  1  0

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+ 20 35  1  0

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+ 21 37  1  0

+ 21 38  1  0

+ 22 39  1  0

+ 22 40  1  0

+ 23 41  1  0

+ 23 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109460-96-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+    0.6411   -0.7970   -0.5234 C   0  0  0

+   -0.5474    0.0501   -0.6642 C   0  0  0

+    1.8596   -0.2394   -0.1119 C   0  0  0

+    0.5644   -2.1697   -0.7938 C   0  0  0

+   -1.7265   -0.3107   -0.0516 C   0  0  0

+    2.9726   -1.0448    0.0176 C   0  0  0

+    1.9780    1.6101    0.2638 Br  0  0  0

+    1.6861   -2.9581   -0.6590 C   0  0  0

+   -2.9573    0.4478   -0.3210 C   0  0  0

+   -1.7543   -1.4245    0.8480 C   0  0  0

+    2.8877   -2.3982   -0.2574 C   0  0  0

+   -4.1117    0.0945    0.2790 O   0  0  0

+   -2.9337    1.3933   -1.0846 O   0  0  0

+   -1.7763   -2.3081    1.5616 N   0  0  0

+   -5.3269    0.8434    0.0130 C   0  0  0

+   -0.3842    1.0540    0.0000 H   0  0  0

+   -0.3509   -2.6131    0.0000 H   0  0  0

+    3.8924   -0.6108    0.0000 H   0  0  0

+    1.5964   -3.9712    0.0000 H   0  0  0

+    3.7279   -2.9714    0.0000 H   0  0  0

+   -4.7933    1.7092    0.0000 H   0  0  0

+   -6.1927    1.3770    0.0000 H   0  0  0

+   -5.8605   -0.0224    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+  9 12  1  0

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+  8 11  1  0

+  2 16  1  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+ 11 20  1  0

+ 15 21  1  0

+ 15 22  1  0

+ 15 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5443-49-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    1.3249   -0.8728    0.1164 C   0  0  0

+    0.0399   -1.5872    0.1273 C   0  0  0

+    1.5439    0.1943    0.9943 C   0  0  0

+    2.3377   -1.2603   -0.7683 C   0  0  0

+   -1.1214   -0.8922    0.0867 C   0  0  0

+    2.7518    0.8590    0.9777 C   0  0  0

+    3.5396   -0.5854   -0.7723 C   0  0  0

+   -2.3507   -1.5607    0.2708 C   0  0  0

+   -1.0962    0.9742   -0.2165 Br  0  0  0

+    3.7462    0.4732    0.0957 C   0  0  0

+   -3.3922   -0.9374    0.2343 O   0  0  0

+    0.0237   -2.6021    0.0000 H   0  0  0

+    0.7268    0.7965    0.0000 H   0  0  0

+    2.4118   -2.2726    0.0000 H   0  0  0

+    2.6844    1.8718    0.0000 H   0  0  0

+    4.3622   -1.1801    0.0000 H   0  0  0

+   -2.3716   -2.5755    0.0000 H   0  0  0

+    4.6350    0.9634    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  1  0

+  6 10  2  0

+  8 11  2  0

+  7 10  1  0

+  2 12  1  0

+  3 13  1  0

+  4 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+101-90-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    1.1968    0.1925    0.0869 C   0  0  0

+    0.0003    0.8870    0.0019 C   0  0  0

+    2.3716    0.8700    0.1752 O   0  0  0

+    1.1937   -1.1955    0.0876 C   0  0  0

+   -1.1967    0.1929   -0.0875 C   0  0  0

+    3.4091   -0.1100    0.2476 C   0  0  0

+   -0.0006   -1.8848    0.0036 C   0  0  0

+   -2.3714    0.8710   -0.1714 O   0  0  0

+   -1.1941   -1.1946   -0.0918 C   0  0  0

+    4.7657    0.5901    0.3492 C   0  0  0

+   -3.4090   -0.1084   -0.2501 C   0  0  0

+    5.8765   -0.4591    0.4267 C   0  0  0

+    5.5679    0.2406   -0.7805 O   0  0  0

+   -4.7656    0.5924   -0.3472 C   0  0  0

+   -5.8765   -0.4562   -0.4315 C   0  0  0

+   -5.5678    0.2356    0.7802 O   0  0  0

+    0.0005    1.9247    0.0000 H   0  0  0

+    2.0917   -1.7154    0.0000 H   0  0  0

+    2.6164   -0.7796    0.0000 H   0  0  0

+    3.9855   -0.9729    0.0000 H   0  0  0

+   -0.0010   -2.9225    0.0000 H   0  0  0

+   -2.0925   -1.7140    0.0000 H   0  0  0

+    4.7317    1.6272    0.0000 H   0  0  0

+   -3.9857   -0.9711    0.0000 H   0  0  0

+   -2.6165   -0.7783    0.0000 H   0  0  0

+    5.5050   -1.4280    0.0000 H   0  0  0

+    6.9139   -0.4335    0.0000 H   0  0  0

+   -4.7353    1.6296    0.0000 H   0  0  0

+   -6.9138   -0.4275    0.0000 H   0  0  0

+   -5.5066   -1.4257    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  1  0

+  8 11  1  0

+ 10 12  1  0

+ 10 13  1  0

+ 11 14  1  0

+ 14 15  1  0

+ 14 16  1  0

+  7  9  1  0

+ 12 13  1  0

+ 15 16  1  0

+  2 17  1  0

+  4 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+50-33-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 45                          1 V2000

+    0.2359    0.8426   -0.2286 N   0  0  0

+   -0.0688   -0.5123   -0.3251 N   0  0  0

+    1.5116    1.3427    0.0550 C   0  0  0

+   -0.8466    1.6127   -0.4475 C   0  0  0

+    0.8626   -1.5415   -0.1489 C   0  0  0

+   -1.3701   -0.7106   -0.6080 C   0  0  0

+    2.2400    1.9916   -0.9331 C   0  0  0

+    2.0496    1.1962    1.3271 C   0  0  0

+   -1.9959    0.6643   -0.7190 C   0  0  0

+   -0.8924    2.8246   -0.4300 O   0  0  0

+    0.8008   -2.3504    0.9780 C   0  0  0

+    1.8474   -1.7599   -1.1037 C   0  0  0

+   -1.9285   -1.7776   -0.7526 O   0  0  0

+    3.4991    2.4841   -0.6499 C   0  0  0

+    3.3088    1.6908    1.6038 C   0  0  0

+   -3.0585    0.8257    0.3699 C   0  0  0

+    1.7218   -3.3656    1.1490 C   0  0  0

+    2.7652   -2.7764   -0.9269 C   0  0  0

+    4.0341    2.3316    0.6158 C   0  0  0

+   -4.3612    0.1660   -0.0869 C   0  0  0

+    2.7044   -3.5767    0.1995 C   0  0  0

+   -5.4237    0.3275    1.0021 C   0  0  0

+   -6.7264   -0.3323    0.5452 C   0  0  0

+    1.7237    2.8331    0.0000 H   0  0  0

+    2.1031    0.2104    0.0000 H   0  0  0

+   -2.2588    1.6159    0.0000 H   0  0  0

+   -0.1331   -2.6706    0.0000 H   0  0  0

+    2.3442   -0.9068    0.0000 H   0  0  0

+    3.4521    3.4702    0.0000 H   0  0  0

+    3.8239    0.8486    0.0000 H   0  0  0

+   -2.6133    1.7069    0.0000 H   0  0  0

+   -3.7569    1.5235    0.0000 H   0  0  0

+    1.2288   -4.2210    0.0000 H   0  0  0

+    3.6994   -2.4571    0.0000 H   0  0  0

+    4.9969    2.5499    0.0000 H   0  0  0

+   -4.8065   -0.7151    0.0000 H   0  0  0

+   -3.6628   -0.5318    0.0000 H   0  0  0

+    3.2953   -4.3676    0.0000 H   0  0  0

+   -4.9785    1.2086    0.0000 H   0  0  0

+   -6.1221    1.0253    0.0000 H   0  0  0

+   -7.1725    0.5484    0.0000 H   0  0  0

+   -7.6071   -0.7784    0.0000 H   0  0  0

+   -6.2803   -1.2130    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  5 12  1  0

+  6 13  2  0

+  7 14  1  0

+  8 15  2  0

+  9 16  1  0

+ 11 17  1  0

+ 12 18  2  0

+ 14 19  2  0

+ 16 20  1  0

+ 17 21  2  0

+ 20 22  1  0

+ 22 23  1  0

+  6  9  1  0

+ 15 19  1  0

+ 18 21  1  0

+  7 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 20 37  1  0

+ 21 38  1  0

+ 22 39  1  0

+ 22 40  1  0

+ 23 41  1  0

+ 23 42  1  0

+ 23 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+584-84-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -1.2630    0.3405    0.0038 C   0  0  0

+   -0.2682   -0.6443    0.0044 C   0  0  0

+   -0.8833    1.7642    0.0003 C   0  0  0

+   -2.5419   -0.0064    0.0009 N   0  0  0

+    1.0789   -0.2646    0.0016 C   0  0  0

+    0.4481    2.1279   -0.0024 C   0  0  0

+   -1.9521    2.8266   -0.0008 C   0  0  0

+   -2.8617   -1.2148   -0.0013 C   0  0  0

+    1.4364    1.1651   -0.0019 C   0  0  0

+    2.0298   -1.1875    0.0025 N   0  0  0

+   -3.1707   -2.3826   -0.0035 O   0  0  0

+    3.2322   -0.8461    0.0000 C   0  0  0

+    4.3943   -0.5161   -0.0024 O   0  0  0

+   -0.5270   -1.6462    0.0000 H   0  0  0

+    0.7070    3.1298    0.0000 H   0  0  0

+   -1.2226    3.5605    0.0000 H   0  0  0

+   -2.6860    3.5561    0.0000 H   0  0  0

+   -2.6816    2.0927    0.0000 H   0  0  0

+    2.4318    1.4478    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  1  0

+  8 11  2  0

+ 10 12  2  0

+ 12 13  2  0

+  6  9  2  0

+  2 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+110-05-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+   -1.7846   -0.0140    0.0028 C   0  0  0

+   -0.4767    0.5589   -0.0549 O   0  0  0

+   -2.0022   -0.9123   -1.2164 C   0  0  0

+   -1.9212   -0.8454    1.2799 C   0  0  0

+   -2.8306    1.1026    0.0069 C   0  0  0

+    0.4767   -0.5588   -0.0559 O   0  0  0

+    1.7846    0.0140    0.0029 C   0  0  0

+    2.8306   -1.1026    0.0049 C   0  0  0

+    2.0022    0.9145   -1.2148 C   0  0  0

+    1.9212    0.8432    1.2814 C   0  0  0

+   -3.0430   -0.6602    0.0000 H   0  0  0

+   -2.2543   -1.9531    0.0000 H   0  0  0

+   -0.9614   -1.1644    0.0000 H   0  0  0

+   -2.9779   -0.6718    0.0000 H   0  0  0

+   -2.0948   -1.9021    0.0000 H   0  0  0

+   -0.8645   -1.0190    0.0000 H   0  0  0

+   -2.0491    1.8347    0.0000 H   0  0  0

+   -3.5627    1.8841    0.0000 H   0  0  0

+   -3.6121    0.3705    0.0000 H   0  0  0

+    2.0491   -1.8347    0.0000 H   0  0  0

+    3.5627   -1.8841    0.0000 H   0  0  0

+    3.6121   -0.3705    0.0000 H   0  0  0

+    3.0431    0.6630    0.0000 H   0  0  0

+    2.2537    1.9554    0.0000 H   0  0  0

+    0.9613    1.1660    0.0000 H   0  0  0

+    2.9778    0.6691    0.0000 H   0  0  0

+    2.0953    1.8998    0.0000 H   0  0  0

+    0.8646    1.0173    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  6  7  1  0

+  7  8  1  0

+  7  9  1  0

+  7 10  1  0

+  3 11  1  0

+  3 12  1  0

+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  5 18  1  0

+  5 19  1  0

+  8 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+132335-15-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+    0.0478    1.8364   -0.2456 C   0  0  0

+   -0.5163    0.4423   -0.1130 C   0  0  0

+    1.5757    1.9962   -0.2714 C   0  0  0

+    0.8058    2.1712    0.9674 N   0  0  0

+    0.3254   -0.6464   -0.0192 C   0  0  0

+   -1.9076    0.2579   -0.0845 C   0  0  0

+    2.4148    0.7448   -0.1644 C   0  0  0

+    1.8018   -0.4971   -0.0449 C   0  0  0

+   -0.2160   -1.9424    0.1055 C   0  0  0

+   -2.4360   -1.0514    0.0407 C   0  0  0

+   -2.7881    1.3505   -0.1785 C   0  0  0

+    3.7914    0.8432   -0.1849 C   0  0  0

+    2.5954   -1.6438    0.0541 C   0  0  0

+   -1.5565   -2.1445    0.1353 C   0  0  0

+   -3.8288   -1.2321    0.0689 C   0  0  0

+   -4.1317    1.1368   -0.1477 C   0  0  0

+    4.5698   -0.2959   -0.0877 C   0  0  0

+    3.9696   -1.5366    0.0331 C   0  0  0

+   -4.6507   -0.1508   -0.0243 C   0  0  0

+   -0.6999    2.5610    0.0000 H   0  0  0

+    2.1652    2.8545    0.0000 H   0  0  0

+    0.7058    3.2076    0.0000 H   0  0  0

+    0.4243   -2.7634    0.0000 H   0  0  0

+   -2.4141    2.3222    0.0000 H   0  0  0

+    4.2443    1.7807    0.0000 H   0  0  0

+    2.1484   -2.5841    0.0000 H   0  0  0

+   -1.9348   -3.1146    0.0000 H   0  0  0

+   -4.2303   -2.1928    0.0000 H   0  0  0

+   -4.7805    1.9512    0.0000 H   0  0  0

+    5.6081   -0.2185    0.0000 H   0  0  0

+    4.5567   -2.3965    0.0000 H   0  0  0

+   -5.6826   -0.2893    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  2  0

+  6 11  1  0

+  7 12  1  0

+  8 13  1  0

+  9 14  2  0

+ 10 15  1  0

+ 11 16  2  0

+ 12 17  2  0

+ 13 18  2  0

+ 15 19  2  0

+  3  4  1  0

+  7  8  2  0

+ 10 14  1  0

+ 16 19  1  0

+ 17 18  1  0

+  1 20  1  0

+  3 21  1  0

+  4 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+527-85-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    1.6164   -0.2797   -0.0161 C   0  0  0

+    2.2830   -0.6610    1.0915 N   0  0  0

+    2.2302    0.0293   -1.0187 O   0  0  0

+    0.1384   -0.2430   -0.0134 C   0  0  0

+   -0.5322    0.9773    0.0802 C   0  0  0

+   -0.5925   -1.4284   -0.1103 C   0  0  0

+    0.2486    2.2625    0.1789 C   0  0  0

+   -1.9117    1.0046    0.0817 C   0  0  0

+   -1.9712   -1.3871   -0.1077 C   0  0  0

+   -2.6300   -0.1742   -0.0093 C   0  0  0

+    2.2872   -1.6962    0.0000 H   0  0  0

+    3.1775   -0.1398    0.0000 H   0  0  0

+   -0.1015   -2.3398    0.0000 H   0  0  0

+    1.1334    1.7250    0.0000 H   0  0  0

+    0.7861    3.1473    0.0000 H   0  0  0

+   -0.6362    2.8000    0.0000 H   0  0  0

+   -2.4097    1.9122    0.0000 H   0  0  0

+   -2.5137   -2.2688    0.0000 H   0  0  0

+   -3.6649   -0.1485    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  5  1  0

+  9  6  2  0

+ 10  8  2  0

+  9 10  1  0

+  2 11  1  0

+  2 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+80-43-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 43                          1 V2000

+    3.0048   -0.2712   -0.0002 C   0  0  0

+    1.5943   -0.8018    0.0030 C   0  0  0

+    4.0729   -1.1475   -0.0521 C   0  0  0

+    3.2306    1.0917    0.0430 C   0  0  0

+    0.6747    0.2904    0.0608 O   0  0  0

+    1.3496   -1.6075   -1.2744 C   0  0  0

+    1.3917   -1.7041    1.2219 C   0  0  0

+    5.3665   -0.6609   -0.0550 C   0  0  0

+    4.5246    1.5785    0.0400 C   0  0  0

+   -0.6747   -0.2902    0.0611 O   0  0  0

+    5.5925    0.7022   -0.0060 C   0  0  0

+   -1.5944    0.8019    0.0023 C   0  0  0

+   -3.0049    0.2713   -0.0005 C   0  0  0

+   -1.3917    1.7054    1.2203 C   0  0  0

+   -1.3496    1.6065   -1.2759 C   0  0  0

+   -4.0726    1.1473   -0.0532 C   0  0  0

+   -3.2307   -1.0920    0.0440 C   0  0  0

+   -5.3667    0.6605   -0.0557 C   0  0  0

+   -4.5243   -1.5786    0.0415 C   0  0  0

+   -5.5925   -0.7021   -0.0054 C   0  0  0

+    3.9041   -2.1700    0.0000 H   0  0  0

+    2.4297    1.7494    0.0000 H   0  0  0

+    0.3580   -1.3063    0.0000 H   0  0  0

+    1.0484   -2.5991    0.0000 H   0  0  0

+    2.3412   -1.9087    0.0000 H   0  0  0

+    0.3805   -1.4771    0.0000 H   0  0  0

+    1.1647   -2.7153    0.0000 H   0  0  0

+    2.4029   -1.9311    0.0000 H   0  0  0

+    6.1673   -1.3187    0.0000 H   0  0  0

+    4.6935    2.6010    0.0000 H   0  0  0

+    6.5625    1.0669    0.0000 H   0  0  0

+   -0.3805    1.4785    0.0000 H   0  0  0

+   -1.1648    2.7166    0.0000 H   0  0  0

+   -2.4029    1.9323    0.0000 H   0  0  0

+   -0.3581    1.3048    0.0000 H   0  0  0

+   -1.0479    2.5980    0.0000 H   0  0  0

+   -2.3411    1.9082    0.0000 H   0  0  0

+   -3.9038    2.1698    0.0000 H   0  0  0

+   -2.4298   -1.7497    0.0000 H   0  0  0

+   -6.1675    1.3183    0.0000 H   0  0  0

+   -4.6932   -2.6011    0.0000 H   0  0  0

+   -6.5625   -1.0669    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  8 11  1  0

+ 10 12  1  0

+ 12 13  1  0

+ 12 14  1  0

+ 12 15  1  0

+ 13 16  2  0

+ 13 17  1  0

+ 16 18  1  0

+ 17 19  2  0

+ 18 20  2  0

+  9 11  2  0

+ 19 20  1  0

+  3 21  1  0

+  4 22  1  0

+  6 23  1  0

+  6 24  1  0

+  6 25  1  0

+  7 26  1  0

+  7 27  1  0

+  7 28  1  0

+  8 29  1  0

+  9 30  1  0

+ 11 31  1  0

+ 14 32  1  0

+ 14 33  1  0

+ 14 34  1  0

+ 15 35  1  0

+ 15 36  1  0

+ 15 37  1  0

+ 16 38  1  0

+ 17 39  1  0

+ 18 40  1  0

+ 19 41  1  0

+ 20 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109-21-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    0.1693   -0.4197    0.0000 O   0  0  0

+   -1.0442    0.1540    0.0000 C   0  0  0

+    1.3631    0.4070    0.0000 C   0  0  0

+   -2.2832   -0.7040    0.0000 C   0  0  0

+   -1.1432    1.3582    0.0000 O   0  0  0

+    2.6036   -0.4887    0.0000 C   0  0  0

+   -3.5236    0.1916    0.0000 C   0  0  0

+    3.8614    0.3824    0.0000 C   0  0  0

+   -4.7815   -0.6794    0.0000 C   0  0  0

+    5.1019   -0.5132    0.0000 C   0  0  0

+    2.1356    1.2554    0.0000 H   0  0  0

+    0.6074    1.2705    0.0000 H   0  0  0

+   -3.0557   -1.5524    0.0000 H   0  0  0

+   -1.5275   -1.5675    0.0000 H   0  0  0

+    1.8311   -1.3371    0.0000 H   0  0  0

+    3.3593   -1.3522    0.0000 H   0  0  0

+   -2.7511    1.0400    0.0000 H   0  0  0

+   -4.2793    1.0551    0.0000 H   0  0  0

+    4.6339    1.2309    0.0000 H   0  0  0

+    3.1057    1.2458    0.0000 H   0  0  0

+   -5.4347    0.2640    0.0000 H   0  0  0

+   -5.7249   -1.3326    0.0000 H   0  0  0

+   -4.1283   -1.6228    0.0000 H   0  0  0

+    4.4302   -1.4435    0.0000 H   0  0  0

+    6.0322   -1.1849    0.0000 H   0  0  0

+    5.7736    0.4171    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  6  8  1  0

+  7  9  1  0

+  8 10  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

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+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+305-03-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 38                          1 V2000

+   -1.0672    0.2902    0.1064 C   0  0  0

+   -2.3814   -0.1773    0.0339 N   0  0  0

+   -0.3821    0.2568    1.3141 C   0  0  0

+   -0.4403    0.7844   -1.0308 C   0  0  0

+   -2.6537   -1.5196   -0.4861 C   0  0  0

+   -3.4874    0.6746    0.4780 C   0  0  0

+    0.9176    0.7195    1.3821 C   0  0  0

+    0.8591    1.2454   -0.9557 C   0  0  0

+   -2.2125   -2.5638    0.5414 C   0  0  0

+   -3.8771    1.6331   -0.6491 C   0  0  0

+    1.5366    1.2155    0.2497 C   0  0  0

+   -2.5477   -4.2157   -0.0986 Cl  0  0  0

+   -5.2383    2.6815   -0.1026 Cl  0  0  0

+    2.9545    1.7199    0.3279 C   0  0  0

+    3.9216    0.5693    0.0419 C   0  0  0

+    5.3612    1.0815    0.1212 C   0  0  0

+    6.3137   -0.0518   -0.1605 C   0  0  0

+    7.6383    0.1652   -0.1451 O   0  0  0

+    5.8851   -1.1558   -0.4001 O   0  0  0

+   -0.2310   -0.7662    0.0000 H   0  0  0

+   -0.9399    1.6898    0.0000 H   0  0  0

+   -3.5491   -1.0024    0.0000 H   0  0  0

+   -3.4288   -2.2041    0.0000 H   0  0  0

+   -4.5207    0.6346    0.0000 H   0  0  0

+   -3.8017   -0.3105    0.0000 H   0  0  0

+    1.4213   -0.1836    0.0000 H   0  0  0

+    0.7062    2.2681    0.0000 H   0  0  0

+   -1.3171   -3.0810    0.0000 H   0  0  0

+   -1.4374   -1.8793    0.0000 H   0  0  0

+   -2.8438    1.6731    0.0000 H   0  0  0

+   -3.5628    2.6182    0.0000 H   0  0  0

+    3.8195    2.2865    0.0000 H   0  0  0

+    2.4947    2.6461    0.0000 H   0  0  0

+    3.0566    0.0027    0.0000 H   0  0  0

+    4.3815   -0.3569    0.0000 H   0  0  0

+    6.2262    1.6481    0.0000 H   0  0  0

+    4.9013    2.0077    0.0000 H   0  0  0

+    8.6588    0.3324    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+ 17 18  1  0

+ 17 19  2  0

+  8 11  1  0

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+ 14 33  1  0

+ 15 34  1  0

+ 15 35  1  0

+ 16 36  1  0

+ 16 37  1  0

+ 18 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142-96-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+    0.0000   -0.3893    0.0000 O   0  0  0

+   -1.1472    0.4627    0.0000 C   0  0  0

+    1.1472    0.4627    0.0000 C   0  0  0

+   -2.4167   -0.3913    0.0000 C   0  0  0

+    2.4167   -0.3913    0.0000 C   0  0  0

+   -3.6450    0.5209    0.0000 C   0  0  0

+    3.6450    0.5209    0.0000 C   0  0  0

+   -4.9145   -0.3331    0.0000 C   0  0  0

+    4.9145   -0.3331    0.0000 C   0  0  0

+   -0.3633    1.3007    0.0000 H   0  0  0

+   -1.8912    1.3363    0.0000 H   0  0  0

+    1.8912    1.3363    0.0000 H   0  0  0

+    0.3633    1.3007    0.0000 H   0  0  0

+   -3.2006   -1.2293    0.0000 H   0  0  0

+   -1.6727   -1.2649    0.0000 H   0  0  0

+    1.6727   -1.2649    0.0000 H   0  0  0

+    3.2006   -1.2293    0.0000 H   0  0  0

+   -2.8611    1.3589    0.0000 H   0  0  0

+   -4.3890    1.3945    0.0000 H   0  0  0

+    4.3890    1.3945    0.0000 H   0  0  0

+    2.8611    1.3589    0.0000 H   0  0  0

+   -5.5550    0.6190    0.0000 H   0  0  0

+   -5.8666   -0.9736    0.0000 H   0  0  0

+   -4.2740   -1.2852    0.0000 H   0  0  0

+    4.2740   -1.2852    0.0000 H   0  0  0

+    5.8666   -0.9736    0.0000 H   0  0  0

+    5.5550    0.6190    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  6  8  1  0

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+  2 10  1  0

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+  8 22  1  0

+  8 23  1  0

+  8 24  1  0

+  9 25  1  0

+  9 26  1  0

+  9 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4067-16-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 43                          1 V2000

+    0.6309   -0.4326   -0.0047 C   0  0  0

+   -0.6309    0.4326    0.0047 C   0  0  0

+    1.8180    0.4328    0.0047 N   0  0  0

+   -1.8180   -0.4328   -0.0047 N   0  0  0

+    2.9880   -0.4555   -0.0050 C   0  0  0

+   -2.9880    0.4555    0.0050 C   0  0  0

+    4.2664    0.3850    0.0042 C   0  0  0

+   -4.2664   -0.3850   -0.0042 C   0  0  0

+    5.4364   -0.5033   -0.0055 N   0  0  0

+   -5.4364    0.5033    0.0055 N   0  0  0

+    6.6235    0.3621    0.0040 C   0  0  0

+   -6.6235   -0.3621   -0.0040 C   0  0  0

+    7.8853   -0.5031   -0.0055 C   0  0  0

+   -7.8853    0.5031    0.0055 C   0  0  0

+    9.0724    0.3623    0.0040 N   0  0  0

+   -9.0724   -0.3623   -0.0040 N   0  0  0

+   -0.0909   -1.2650    0.0000 H   0  0  0

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+   -3.5609   -1.2313    0.0000 H   0  0  0

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+   -7.3453   -1.1945    0.0000 H   0  0  0

+   -5.8780   -1.1734    0.0000 H   0  0  0

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+    8.6308   -1.3144    0.0000 H   0  0  0

+   -7.1635    1.3355    0.0000 H   0  0  0

+   -8.6308    1.3144    0.0000 H   0  0  0

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+   -8.9555   -1.4579    0.0000 H   0  0  0

+  1  2  1  0

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+ 14 39  1  0

+ 14 40  1  0

+ 15 41  1  0

+ 15 42  1  0

+ 16 43  1  0

+ 16 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+600-24-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.4350   -0.5813   -0.4884 C   0  0  0

+   -0.7544    0.1310   -0.0147 N   0  3  0

+    1.6686   -0.0641    0.2542 C   0  0  0

+    0.2714   -2.0793   -0.2239 C   0  0  0

+   -1.0718    0.0724    1.1597 O   0  0  0

+   -1.4257    0.7817   -0.7954 O   0  5  0

+    1.8322    1.4340   -0.0102 C   0  0  0

+    0.5078    0.4376    0.0000 H   0  0  0

+    1.8999   -1.0591    0.0000 H   0  0  0

+    2.6883   -0.0030    0.0000 H   0  0  0

+   -0.7441   -1.9684    0.0000 H   0  0  0

+    0.1605   -3.0948    0.0000 H   0  0  0

+    1.2869   -2.1902    0.0000 H   0  0  0

+    2.8477    1.3231    0.0000 H   0  0  0

+    1.9431    2.4495    0.0000 H   0  0  0

+    0.8167    1.5449    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  1  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+24305-27-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 50                          1 V2000

+   -2.6520    0.6761    0.3883 N   0  0  0

+   -2.8146    1.7916   -0.5555 C   0  0  1

+   -1.5131   -0.0120    0.6024 C   0  0  0

+   -3.9394    0.4391    1.0663 C   0  0  0

+   -4.2873    2.2462   -0.4783 C   0  0  0

+   -1.9154    2.9300   -0.1474 C   0  0  0

+   -0.4836   -0.1247   -0.4924 C   0  0  2

+   -1.3167   -0.5405    1.6762 O   0  0  0

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+   -1.2089    2.8234    0.8326 O   0  0  0

+   -0.9105   -1.2086   -1.4842 C   0  0  0

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+    6.2756    1.3299   -0.2714 O   0  0  0

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+   -1.1020    4.5078    0.0000 H   0  0  0

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+  1  2  1  0

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+  5  9  1  0

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+ 21 43  1  0

+ 22 44  1  0

+ 22 45  1  0

+ 23 46  1  0

+ 24 47  1  0

+ 24 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+21738-42-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 42                          1 V2000

+    0.0465   -0.1513    0.0622 C   0  0  0

+    0.5612   -1.4376    0.0213 C   0  0  0

+    0.9053    0.9426    0.0531 C   0  0  0

+   -1.3344    0.0672    0.1188 N   0  0  0

+    1.9329   -1.6236   -0.0233 C   0  0  0

+   -0.3384   -2.6453    0.0188 C   0  0  0

+    2.2710    0.7482    0.0067 C   0  0  0

+   -2.2430   -1.0507   -0.1698 C   0  0  0

+    2.7840   -0.5357   -0.0307 C   0  0  0

+   -1.7178   -2.2861    0.5706 C   0  0  0

+    3.1852    1.9121   -0.0041 N   0  3  0

+   -3.6465   -0.7107    0.3355 C   0  0  0

+    4.2751   -0.7482   -0.0794 C   0  0  0

+    3.1919    2.6900    0.9331 O   0  0  0

+    3.9309    2.0920   -0.9502 O   0  5  0

+   -4.1302    0.5005   -0.3405 N   0  0  0

+    4.5558   -2.1490   -0.1116 O   0  0  0

+   -5.4745    0.7700    0.1871 C   0  0  0

+   -5.7411    2.2763    0.1581 C   0  0  0

+   -6.5143    0.0514   -0.6751 C   0  0  0

+    0.5180    1.9068    0.0000 H   0  0  0

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+   -6.7643    2.0952    0.0000 H   0  0  0

+   -7.1051    0.9062    0.0000 H   0  0  0

+   -7.3691   -0.5394    0.0000 H   0  0  0

+   -5.9235   -0.8034    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 11 14  2  0

+ 11 15  1  0

+ 12 16  1  0

+ 13 17  1  0

+ 16 18  1  0

+ 18 19  1  0

+ 18 20  1  0

+  7  9  1  0

+  8 10  1  0

+  3 21  1  0

+  4 22  1  0

+  5 23  1  0

+  6 24  1  0

+  6 25  1  0

+  8 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 19 38  1  0

+ 20 39  1  0

+ 20 40  1  0

+ 20 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-38-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -1.5781   -0.3672    0.0635 C   0  0  0

+   -2.6254    0.6227    0.0363 C   0  0  0

+   -0.1592    0.0170    0.1338 C   0  0  0

+   -1.9651   -1.6909    0.0264 C   0  0  0

+   -3.8936    0.1720   -0.0282 C   0  0  0

+    0.7959   -0.9336    0.1577 N   0  0  0

+    0.1516    1.1925    0.1705 O   0  0  0

+   -3.6928   -1.5977   -0.0430 S   0  0  0

+   -5.1484    0.9564   -0.0684 N   0  3  0

+    2.1456   -0.5710    0.0914 C   0  0  0

+   -6.2224    0.3847   -0.1267 O   0  0  0

+   -5.1069    2.1734   -0.0433 O   0  5  0

+    3.1245   -1.5502   -0.0197 C   0  0  0

+    2.5086    0.7687    0.1308 C   0  0  0

+    4.4558   -1.1896   -0.0854 C   0  0  0

+    3.8418    1.1240    0.0647 C   0  0  0

+    4.8152    0.1463   -0.0407 C   0  0  0

+    6.4898    0.5962   -0.1229 Cl  0  0  0

+   -2.4113    1.6379    0.0000 H   0  0  0

+   -1.3654   -2.5376    0.0000 H   0  0  0

+    0.5289   -1.9362    0.0000 H   0  0  0

+    2.8572   -2.5527    0.0000 H   0  0  0

+    1.7765    1.5039    0.0000 H   0  0  0

+    5.1901   -1.9226    0.0000 H   0  0  0

+    4.1121    2.1257    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 17 18  1  0

+  5  8  1  0

+ 16 17  2  0

+  2 19  1  0

+  4 20  1  0

+  6 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17683-09-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    2.5069   -0.4167    0.0006 C   0  0  0

+    3.4404   -1.4535   -0.0106 C   0  0  0

+    2.9446    0.9084    0.0106 C   0  0  0

+    1.1640   -0.6986   -0.0040 N   0  0  0

+    4.7894   -1.1632   -0.0117 C   0  0  0

+    4.2961    1.1852    0.0094 C   0  0  0

+    0.3032    0.2621    0.0064 N   0  0  0

+    5.2168    0.1524   -0.0017 C   0  0  0

+   -1.0679   -0.0258    0.0017 N   0  0  0

+    6.6917    0.4621   -0.0030 C   0  0  0

+   -2.0455    1.0653    0.0135 C   0  0  0

+   -3.4389    0.4913    0.0055 C   0  0  0

+   -4.0790    0.2142    1.1987 C   0  0  0

+   -4.0791    0.2472   -1.1954 C   0  0  0

+   -5.3573   -0.3124    1.1913 C   0  0  0

+   -5.3570   -0.2791   -1.2027 C   0  0  0

+   -5.9951   -0.5617   -0.0092 C   0  0  0

+    3.1213   -2.4399    0.0000 H   0  0  0

+    2.2557    1.6831    0.0000 H   0  0  0

+    5.4841   -1.9327    0.0000 H   0  0  0

+    4.6226    2.1692    0.0000 H   0  0  0

+   -1.3907   -1.0110    0.0000 H   0  0  0

+    6.9047   -0.5525    0.0000 H   0  0  0

+    7.7063    0.6751    0.0000 H   0  0  0

+    6.4787    1.4767    0.0000 H   0  0  0

+   -1.2001    1.6654    0.0000 H   0  0  0

+   -2.5462    1.9731    0.0000 H   0  0  0

+   -3.6756   -0.7408    0.0000 H   0  0  0

+   -4.4612    1.2109    0.0000 H   0  0  0

+   -4.9711   -1.2745    0.0000 H   0  0  0

+   -5.7643    0.6742    0.0000 H   0  0  0

+   -6.9521   -0.9604    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  5  8  2  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+ 11 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+ 13 15  1  0

+ 14 16  2  0

+ 15 17  2  0

+  6  8  1  0

+ 16 17  1  0

+  2 18  1  0

+  3 19  1  0

+  5 20  1  0

+  6 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63-25-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.9015   -0.1429    0.2621 C   0  0  0

+   -0.1347    0.7866    0.4835 C   0  0  0

+    2.1674    0.3202   -0.1748 C   0  0  0

+    0.7054   -1.5175    0.4716 C   0  0  0

+   -1.3554    0.3630    0.9029 O   0  0  0

+    0.0972    2.1169    0.2738 C   0  0  0

+    2.3655    1.6964   -0.3785 C   0  0  0

+    3.2011   -0.6062   -0.3957 C   0  0  0

+    1.7296   -2.3859    0.2479 C   0  0  0

+   -2.2753   -0.0359    0.0037 C   0  0  0

+    1.3425    2.5670   -0.1554 C   0  0  0

+    2.9731   -1.9317   -0.1876 C   0  0  0

+   -3.5192   -0.3585    0.4101 N   0  0  0

+   -1.9838   -0.1050   -1.1739 O   0  0  0

+   -4.5198   -0.7924   -0.5680 C   0  0  0

+   -0.2363   -1.8751    0.0000 H   0  0  0

+   -0.6743    2.7645    0.0000 H   0  0  0

+    3.3077    2.0525    0.0000 H   0  0  0

+    4.1524   -0.2752    0.0000 H   0  0  0

+    1.5527   -3.3775    0.0000 H   0  0  0

+    1.5220    3.5582    0.0000 H   0  0  0

+    3.7464   -2.5771    0.0000 H   0  0  0

+   -3.8470    0.5940    0.0000 H   0  0  0

+   -4.9205    0.1317    0.0000 H   0  0  0

+   -5.4439   -1.1931    0.0000 H   0  0  0

+   -4.1191   -1.7165    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+ 10 13  1  0

+ 10 14  2  0

+ 13 15  1  0

+  7 11  1  0

+  9 12  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+645-62-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+   -0.9151   -0.0703   -0.0727 C   0  0  0

+    0.1776   -0.0878    0.6933 C   0  0  0

+   -1.4706   -1.3588   -0.6226 C   0  0  0

+   -1.5770    1.1988   -0.3737 C   0  0  0

+    1.4421   -0.7331    0.1877 C   0  0  0

+   -2.5586   -1.8862    0.3150 C   0  0  0

+   -1.1326    2.2357    0.0730 O   0  0  0

+    2.5633    0.3070    0.1445 C   0  0  0

+    3.8471   -0.3482   -0.3688 C   0  0  0

+    0.4333    0.9394    0.0000 H   0  0  0

+   -1.2965   -2.4029    0.0000 H   0  0  0

+   -0.4198   -1.4865    0.0000 H   0  0  0

+   -2.6348    1.1587    0.0000 H   0  0  0

+    0.8542   -1.6133    0.0000 H   0  0  0

+    2.2477   -1.4198    0.0000 H   0  0  0

+   -3.0203   -0.9337    0.0000 H   0  0  0

+   -3.5111   -2.3479    0.0000 H   0  0  0

+   -2.0969   -2.8387    0.0000 H   0  0  0

+    3.1513    1.1872    0.0000 H   0  0  0

+    1.7577    0.9937    0.0000 H   0  0  0

+    3.3659   -1.2911    0.0000 H   0  0  0

+    4.7900   -0.8294    0.0000 H   0  0  0

+    4.3283    0.5947    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  8  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  6 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+104-85-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.8926    0.0001    0.0033 C   0  0  0

+   -0.1912   -1.2075    0.0023 C   0  0  0

+   -0.1914    1.2073    0.0023 C   0  0  0

+   -2.3246    0.0001   -0.0005 C   0  0  0

+    1.1880   -1.2002    0.0002 C   0  0  0

+    1.1882    1.2000    0.0002 C   0  0  0

+   -3.4606    0.0000   -0.0035 N   0  0  0

+    1.8768    0.0001   -0.0008 C   0  0  0

+    3.3838    0.0001   -0.0030 C   0  0  0

+   -0.7066   -2.1084    0.0000 H   0  0  0

+   -0.7068    2.1082    0.0000 H   0  0  0

+    1.7105   -2.0970    0.0000 H   0  0  0

+    1.7107    2.0968    0.0000 H   0  0  0

+    3.3838   -1.0378    0.0000 H   0  0  0

+    4.4217    0.0001    0.0000 H   0  0  0

+    3.3838    1.0380    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  3  0

+  5  8  1  0

+  8  9  1  0

+  6  8  2  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  9 14  1  0

+  9 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+687-48-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    0.2964   -0.3416   -0.0013 C   0  0  0

+   -0.8738    0.3243   -0.0002 O   0  0  0

+    1.4594    0.3394   -0.0004 N   0  0  0

+    0.3039   -1.5567    0.0021 O   0  0  0

+   -2.1267   -0.4094   -0.0011 C   0  0  0

+    1.4503    1.8044    0.0016 C   0  0  0

+    2.7326   -0.3852   -0.0015 C   0  0  0

+   -3.2957    0.5777    0.0003 C   0  0  0

+   -2.9188   -1.1567    0.0000 H   0  0  0

+   -1.4737   -1.2809    0.0000 H   0  0  0

+    2.5392    1.8112    0.0000 H   0  0  0

+    1.4435    2.8933    0.0000 H   0  0  0

+    0.3614    1.7976    0.0000 H   0  0  0

+    2.1940   -1.3316    0.0000 H   0  0  0

+    3.6790   -0.9238    0.0000 H   0  0  0

+    3.2712    0.5612    0.0000 H   0  0  0

+   -2.5932    1.4097    0.0000 H   0  0  0

+   -4.1277    1.2802    0.0000 H   0  0  0

+   -3.9982   -0.2543    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  5  8  1  0

+  5  9  1  0

+  5 10  1  0

+  6 11  1  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89-75-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.5984    0.2581    0.0029 C   0  0  0

+    0.1683   -0.9128    0.0013 C   0  0  0

+    0.0391    1.5033    0.0029 C   0  0  0

+   -2.0679    0.1797   -0.0016 C   0  0  0

+    1.5463   -0.8306   -0.0002 C   0  0  0

+   -0.6113   -2.4639    0.0019 Cl  0  0  0

+    1.4151    1.5693    0.0014 C   0  0  0

+   -2.6177   -0.9019   -0.0066 O   0  0  0

+   -3.0147    1.6347    0.0004 Cl  0  0  0

+    2.1689    0.4060   -0.0002 C   0  0  0

+    3.9024    0.5001   -0.0016 Cl  0  0  0

+   -0.5295    2.3850    0.0000 H   0  0  0

+    2.1230   -1.7071    0.0000 H   0  0  0

+    1.8940    2.5028    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+ 10 11  1  0

+  7 10  1  0

+  3 12  1  0

+  5 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+253-52-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+    0.0717    0.7104    0.0029 C   0  0  0

+    0.0717   -0.7104    0.0009 C   0  0  0

+    1.2912    1.4007    0.0023 C   0  0  0

+   -1.1727    1.3638   -0.0005 C   0  0  0

+   -1.1727   -1.3638    0.0011 C   0  0  0

+    1.2912   -1.4007   -0.0017 C   0  0  0

+    2.4580    0.6969   -0.0002 C   0  0  0

+   -2.2701    0.6404   -0.0052 N   0  0  0

+   -2.2701   -0.6404    0.0031 N   0  0  0

+    2.4580   -0.6969   -0.0022 C   0  0  0

+    1.3057    2.4459    0.0000 H   0  0  0

+   -1.2246    2.4079    0.0000 H   0  0  0

+   -1.2246   -2.4079    0.0000 H   0  0  0

+    1.3057   -2.4459    0.0000 H   0  0  0

+    3.3683    1.2109    0.0000 H   0  0  0

+    3.3683   -1.2109    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  2  1  0

+  7  3  2  0

+  8  4  2  0

+  9  5  2  0

+ 10  6  2  0

+  8  9  1  0

+  7 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+125676-80-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 83 87                          1 V2000

+   -3.4227   -0.5935    0.3122 C   0  0  2

+   -4.8460   -0.4256    0.8687 C   0  0  1

+   -2.4810    0.1769    1.0616 O   0  0  0

+   -3.3412   -0.2729   -1.1464 C   0  0  0

+   -3.1781   -2.1171    0.4959 C   0  0  0

+   -5.5125    0.8255    0.3125 C   0  0  1

+   -5.5922   -1.6689    0.4366 C   0  0  0

+   -1.2183    0.0356    0.4077 C   0  0  1

+   -4.2639    0.3185   -1.8399 C   0  0  0

+   -4.5543   -2.7475    0.1952 C   0  0  0

+   -5.5652    0.7234   -1.2141 C   0  0  0

+   -6.9338    0.9386    0.8676 C   0  0  0

+   -4.7564    1.9781    0.6890 O   0  0  0

+   -6.7877   -1.7810    0.3089 O   0  0  0

+   -0.4026    1.3175    0.5910 C   0  0  1

+   -0.5133   -1.0700    0.9690 O   0  0  0

+   -4.0381    0.5769   -3.3073 C   0  0  0

+   -4.6105   -3.2110   -1.2618 C   0  0  0

+   -4.8026   -3.9324    1.1308 C   0  0  0

+   -6.8712    0.2585   -1.8552 C   0  0  0

+   -6.4390    1.7223   -1.9692 C   0  0  0

+    0.9339    1.1684   -0.1447 C   0  0  2

+   -1.1368    2.4415    0.0380 O   0  0  0

+    0.6501   -1.2889    0.1734 C   0  0  1

+    1.6186   -0.1155    0.3375 C   0  0  1

+    1.7670    2.2917    0.1490 O   0  0  0

+   -0.9809    3.6677    0.5613 C   0  0  0

+    1.3360   -2.5823    0.6179 C   0  0  0

+    2.7910   -0.3526   -0.4444 O   0  0  0

+   -1.7429    4.8343   -0.0127 C   0  0  0

+   -0.2297    3.8362    1.4925 O   0  0  0

+    0.4927   -3.6962    0.3175 O   0  0  0

+    3.8468   -0.2178    0.3849 C   0  0  0

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+    3.6669   -0.0551    1.5770 O   0  0  0

+    6.2228   -0.1311    0.6973 C   0  0  0

+    7.5899   -0.1810    0.1605 C   0  0  0

+    8.6872   -0.0414    1.0189 C   0  0  0

+    7.7997   -0.3739   -1.2099 C   0  0  0

+    9.9655   -0.0889    0.5111 C   0  0  0

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+   10.1682   -0.2750   -0.8519 C   0  0  0

+   11.4309   -0.3206   -1.3478 O   0  0  0

+   -4.2912    0.3864    0.0000 H   0  0  0

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+   -2.8507   -3.0444    0.0000 H   0  0  0

+   -2.2251   -1.8745    0.0000 H   0  0  0

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+   -3.8401   -4.1341    0.0000 H   0  0  0

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+   -6.7415   -0.7163    0.0000 H   0  0  0

+   -5.8331    2.4969    0.0000 H   0  0  0

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+    7.4262   -1.2836    0.0000 H   0  0  0

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+  1  2  1  0

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+ 38 79  1  0

+ 39 80  1  0

+ 40 81  1  0

+ 41 82  1  0

+ 43 83  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+83-38-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.1068   -1.6937    0.0033 C   0  0  0

+   -1.2226   -2.1688    0.0055 O   0  0  0

+    0.0706   -0.2346    0.0035 C   0  0  0

+    1.3569    0.3184    0.0009 C   0  0  0

+   -1.0460    0.6108    0.0005 C   0  0  0

+    2.7500   -0.7175   -0.0033 Cl  0  0  0

+    1.5140    1.6899    0.0012 C   0  0  0

+   -2.6467   -0.0611   -0.0041 Cl  0  0  0

+   -0.8699    1.9796    0.0008 C   0  0  0

+    0.4053    2.5173    0.0041 C   0  0  0

+    0.7277   -2.3210    0.0000 H   0  0  0

+    2.4724    2.1040    0.0000 H   0  0  0

+   -1.7011    2.6113    0.0000 H   0  0  0

+    0.5314    3.5537    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  4  1  0

+  8  5  1  0

+  9  5  2  0

+ 10  7  2  0

+  9 10  1  0

+  1 11  1  0

+  7 12  1  0

+  9 13  1  0

+ 10 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+498-02-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    1.2335   -0.3873   -0.0028 C   0  0  0

+   -0.0985   -0.7492   -0.0024 C   0  0  0

+    1.5903    0.9612   -0.0009 C   0  0  0

+    2.1983   -1.3457    0.0006 O   0  0  0

+   -1.0892    0.2406   -0.0001 C   0  0  0

+    0.6082    1.9438    0.0014 C   0  0  0

+    2.9010    1.3144   -0.0009 O   0  0  0

+    1.5272   -2.6073    0.0042 C   0  0  0

+   -0.7228    1.5920    0.0018 C   0  0  0

+   -2.5082   -0.1377   -0.0001 C   0  0  0

+   -3.5724    0.9293    0.0024 C   0  0  0

+   -2.8236   -1.3089   -0.0022 O   0  0  0

+   -0.3667   -1.7582    0.0000 H   0  0  0

+    0.8803    2.9518    0.0000 H   0  0  0

+    3.9091    1.5861    0.0000 H   0  0  0

+    0.6054   -2.1170    0.0000 H   0  0  0

+    1.0369   -3.5291    0.0000 H   0  0  0

+    2.4490   -3.0976    0.0000 H   0  0  0

+   -1.4587    2.3326    0.0000 H   0  0  0

+   -2.8332    1.6666    0.0000 H   0  0  0

+   -4.3097    1.6685    0.0000 H   0  0  0

+   -4.3116    0.1920    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

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+  4  8  1  0

+  5  9  1  0

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+  6  9  2  0

+  2 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+28995-89-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.0002    0.2043   -0.0018 C   0  0  0

+    0.0003   -1.2132   -0.0012 C   0  0  0

+    1.2245    0.8933    0.0170 C   0  0  0

+   -1.2248    0.8932   -0.0153 C   0  0  0

+    1.2248   -1.9018    0.0181 C   0  0  0

+   -1.2246   -1.9021   -0.0195 C   0  0  0

+    2.3914    0.1926    0.0355 C   0  0  0

+    1.2454    2.3734    0.0162 N   0  3  0

+   -2.3913    0.1924   -0.0276 C   0  0  0

+   -1.2460    2.3733   -0.0166 N   0  3  0

+    2.3915   -1.2008    0.0360 C   0  0  0

+   -2.3911   -1.2014   -0.0375 C   0  0  0

+    1.7743    2.9745   -0.9016 O   0  0  0

+    0.7336    2.9902    0.9334 O   0  5  0

+   -1.7771    2.9756    0.8992 O   0  0  0

+   -0.7324    2.9889   -0.9335 O   0  5  0

+    3.6797   -1.9296    0.0568 N   0  3  0

+   -3.6792   -1.9304   -0.0572 N   0  3  0

+    4.7290   -1.3115    0.0729 O   0  0  0

+    3.6903   -3.1476    0.0579 O   0  5  0

+   -4.7286   -1.3124   -0.0734 O   0  0  0

+   -3.6897   -3.1484   -0.0573 O   0  5  0

+    1.2395   -2.9225    0.0000 H   0  0  0

+   -1.2392   -2.9228    0.0000 H   0  0  0

+    3.2798    0.6954    0.0000 H   0  0  0

+   -3.2798    0.6950    0.0000 H   0  0  0

+  1  2  1  0

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+  7 11  2  0

+  9 12  1  0

+  5 23  1  0

+  6 24  1  0

+  7 25  1  0

+  9 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+333-27-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.7230   -0.4273    0.0948 S   0  0  0

+   -1.0248    0.0496    0.0046 C   0  0  0

+    1.4098    0.6038   -0.7895 O   0  0  0

+    1.2734   -0.1591    1.3771 O   0  0  0

+    0.9694   -1.6461   -0.5929 O   0  0  0

+   -1.3153    0.5155   -1.2822 F   0  0  0

+   -1.8265   -1.0607    0.2906 F   0  0  0

+   -1.2807    1.0618    0.9358 F   0  0  0

+    1.2251    1.8744   -0.1623 C   0  0  0

+    2.1463    2.0083    0.0000 H   0  0  0

+    1.0912    2.7956    0.0000 H   0  0  0

+    0.3039    1.7405    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  2  0

+  5  1  2  0

+  6  2  1  0

+  7  2  1  0

+  8  2  1  0

+  9  3  1  0

+  9 10  1  0

+  9 11  1  0

+  9 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+70853-94-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.7759   -0.0020    0.0021 C   0  0  0

+    0.0479   -1.1202    0.0006 C   0  0  0

+   -0.2160    1.2695    0.0022 C   0  0  0

+   -2.1642   -0.1554   -0.0024 N   0  0  0

+    1.4204   -0.9649   -0.0007 C   0  0  0

+   -0.5550   -2.5013    0.0010 C   0  0  0

+    1.1569    1.4176    0.0009 C   0  0  0

+   -3.0026    0.9857   -0.0009 O   0  0  0

+    1.9743    0.3019   -0.0006 C   0  0  0

+    3.4722    0.4675   -0.0015 C   0  0  0

+   -0.8312    2.1103    0.0000 H   0  0  0

+   -2.5829   -1.1094    0.0000 H   0  0  0

+    2.0389   -1.8033    0.0000 H   0  0  0

+   -1.5098   -2.0845    0.0000 H   0  0  0

+   -0.9718   -3.4561    0.0000 H   0  0  0

+    0.3998   -2.9181    0.0000 H   0  0  0

+    1.5775    2.3708    0.0000 H   0  0  0

+   -3.6195    1.8253    0.0000 H   0  0  0

+    3.5867   -0.5680    0.0000 H   0  0  0

+    4.5077    0.5820    0.0000 H   0  0  0

+    3.3577    1.5030    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

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+  5 13  1  0

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+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88-95-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -1.5251    0.5496   -0.4070 C   0  0  0

+   -2.8992    0.8141    0.6205 Cl  0  0  0

+   -1.2473    1.3574   -1.2681 O   0  0  0

+   -0.6922   -0.6540   -0.2289 C   0  0  0

+    0.6944   -0.5306   -0.0024 C   0  0  0

+   -1.2707   -1.9208   -0.2776 C   0  0  0

+    1.3209    0.8028    0.0580 C   0  0  0

+    1.4683   -1.6774    0.1645 C   0  0  0

+   -0.4854   -3.0460   -0.1096 C   0  0  0

+    3.0469    0.9464    0.1762 Cl  0  0  0

+    0.6303    1.7993    0.0251 O   0  0  0

+    0.8760   -2.9252    0.1075 C   0  0  0

+   -2.3073   -2.0148    0.0000 H   0  0  0

+    2.5062   -1.5992    0.0000 H   0  0  0

+   -0.9254   -3.9893    0.0000 H   0  0  0

+    1.4706   -3.7795    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  5  1  0

+  9  6  2  0

+ 10  7  1  0

+ 11  7  2  0

+ 12  8  2  0

+  9 12  1  0

+  6 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 12 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-98-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    0.5454    0.0211   -0.0014 C   0  0  0

+   -0.7857    0.6827    0.0009 C   0  0  0

+    1.8010    0.8545    0.0002 C   0  0  0

+    0.6207   -1.1844    0.0005 O   0  0  0

+   -1.7921    0.0147   -0.0003 O   0  0  0

+   -0.8487    1.6911    0.0000 H   0  0  0

+    2.3598    0.0127    0.0000 H   0  0  0

+    2.6428    1.4133    0.0000 H   0  0  0

+    1.2422    1.6963    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97-86-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    1.0618   -0.4381   -0.0214 C   0  0  0

+   -0.1365    0.1540    0.1534 O   0  0  0

+    2.2929    0.3616    0.0432 C   0  0  0

+    1.1243   -1.6343   -0.2273 O   0  0  0

+   -1.3530   -0.6362    0.0896 C   0  0  0

+    2.2158    1.8437    0.3047 C   0  0  0

+    3.4760   -0.2230   -0.1293 C   0  0  0

+   -2.5632    0.2712    0.3197 C   0  0  0

+   -2.6013    1.3541   -0.7605 C   0  0  0

+   -3.8450   -0.5614    0.2525 C   0  0  0

+   -2.1029   -1.4244    0.0000 H   0  0  0

+   -0.6578   -1.4731    0.0000 H   0  0  0

+    3.3023    1.9002    0.0000 H   0  0  0

+    2.1593    2.9302    0.0000 H   0  0  0

+    1.1293    1.7872    0.0000 H   0  0  0

+    3.5463   -1.3087    0.0000 H   0  0  0

+    4.3811    0.3807    0.0000 H   0  0  0

+   -1.5988    0.7749    0.0000 H   0  0  0

+   -1.5140    1.3924    0.0000 H   0  0  0

+   -2.6396    2.4414    0.0000 H   0  0  0

+   -3.6886    1.3158    0.0000 H   0  0  0

+   -4.4376    0.3510    0.0000 H   0  0  0

+   -4.7574   -1.1540    0.0000 H   0  0  0

+   -3.2524   -1.4738    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

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+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+71432-00-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 35                          1 V2000

+   -0.2216    0.0782    0.0199 C   0  0  0

+   -1.5951    0.4100    0.0400 C   0  0  0

+    0.7515    1.0825   -0.0163 C   0  0  0

+    0.1555   -1.3380    0.0126 C   0  0  0

+   -2.5602   -0.6032    0.1663 C   0  0  0

+   -1.9717    1.7670   -0.0615 C   0  0  0

+    2.1577    0.6756    0.0032 C   0  0  0

+    0.3484    2.4294   -0.0806 C   0  0  0

+    1.4811   -1.6929    0.0345 C   0  0  0

+   -0.9524   -2.3140   -0.0430 C   0  0  0

+   -2.1767   -1.8904    0.3652 O   0  0  0

+   -3.8943   -0.2517    0.1081 C   0  0  0

+   -0.9690    2.7599   -0.1088 C   0  0  0

+   -3.3374    2.0797   -0.1153 C   0  0  0

+    2.4861   -0.7023    0.0385 C   0  0  0

+    3.1809    1.6291   -0.0110 C   0  0  0

+   -0.7755   -3.4499   -0.4384 O   0  0  0

+   -4.2646    1.0802   -0.0364 C   0  0  0

+    3.8417   -1.0788    0.0720 C   0  0  0

+    4.4843    1.2277    0.0161 C   0  0  0

+    4.8121   -0.1240    0.0592 C   0  0  0

+    1.0732    3.1876    0.0000 H   0  0  0

+    1.7490   -2.7071    0.0000 H   0  0  0

+   -4.6310   -0.9984    0.0000 H   0  0  0

+   -1.2461    3.7716    0.0000 H   0  0  0

+   -3.6463    3.0821    0.0000 H   0  0  0

+    2.9462    2.6515    0.0000 H   0  0  0

+   -5.2839    1.3279    0.0000 H   0  0  0

+    4.1045   -2.0943    0.0000 H   0  0  0

+    5.2482    1.9465    0.0000 H   0  0  0

+    5.8208   -0.4117    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  2  0

+  7 16  1  0

+ 10 17  2  0

+ 12 18  1  0

+ 15 19  1  0

+ 16 20  2  0

+ 19 21  2  0

+  8 13  2  0

+  9 15  1  0

+ 10 11  1  0

+ 14 18  2  0

+ 20 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+ 21 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1948-33-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+    1.7065    0.7352   -0.0004 C   0  0  0

+    0.3220    0.1401   -0.0020 C   0  0  0

+    1.6054    2.2619   -0.0047 C   0  0  0

+    2.4570    0.2773    1.2517 C   0  0  0

+    2.4627    0.2707   -1.2467 C   0  0  0

+    0.1592   -1.2371   -0.0002 C   0  0  0

+   -0.7851    0.9665    0.0004 C   0  0  0

+   -1.1153   -1.7849   -0.0007 C   0  0  0

+    1.2489   -2.0505    0.0026 O   0  0  0

+   -2.0592    0.4189   -0.0005 C   0  0  0

+   -2.2220   -0.9587   -0.0035 C   0  0  0

+   -3.1489    1.2323    0.0023 O   0  0  0

+    2.6412    2.3305    0.0000 H   0  0  0

+    1.5368    3.2977    0.0000 H   0  0  0

+    0.5696    2.1933    0.0000 H   0  0  0

+    1.9163   -0.6089    0.0000 H   0  0  0

+    3.3432   -0.2634    0.0000 H   0  0  0

+    2.9977    1.1635    0.0000 H   0  0  0

+    1.9193   -0.6139    0.0000 H   0  0  0

+    3.3473   -0.2727    0.0000 H   0  0  0

+    3.0060    1.1553    0.0000 H   0  0  0

+   -0.6632    1.9974    0.0000 H   0  0  0

+   -1.2372   -2.8158    0.0000 H   0  0  0

+    2.0808   -2.6715    0.0000 H   0  0  0

+   -3.1758   -1.3686    0.0000 H   0  0  0

+   -3.9808    1.8533    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  6  8  1  0

+  6  9  1  0

+  7 10  2  0

+  8 11  2  0

+ 10 12  1  0

+ 10 11  1  0

+  3 13  1  0

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+  4 18  1  0

+  5 19  1  0

+  5 20  1  0

+  5 21  1  0

+  7 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100-44-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.1158    0.0017   -0.4904 C   0  0  0

+    0.7660   -1.1962   -0.2612 C   0  0  0

+    0.7686    1.1981   -0.2579 C   0  0  0

+   -1.3025    0.0038   -0.9997 C   0  0  0

+    2.0691   -1.1982    0.2006 C   0  0  0

+    2.0713    1.1961    0.2037 C   0  0  0

+   -2.4426   -0.0011    0.3970 Cl  0  0  0

+    2.7217   -0.0022    0.4330 C   0  0  0

+    0.2427   -2.0741    0.0000 H   0  0  0

+    0.2476    2.0774    0.0000 H   0  0  0

+   -0.7919    0.8891    0.0000 H   0  0  0

+   -1.8156    0.8877    0.0000 H   0  0  0

+    2.5901   -2.0775    0.0000 H   0  0  0

+    2.5946    2.0740    0.0000 H   0  0  0

+    3.7437   -0.0033    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  6  8  1  0

+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92180-79-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.8597   -0.3377   -0.0016 C   0  0  0

+   -0.5926   -0.1797   -0.0008 C   0  0  0

+    1.6598    0.8079   -0.0012 C   0  0  0

+    1.6852   -1.4091    0.0027 N   0  0  0

+   -1.1349    1.1297    0.0003 C   0  0  0

+   -1.4070   -1.2339   -0.0015 N   0  0  0

+    1.0769    2.0776   -0.0001 C   0  0  0

+    2.9698    0.3606   -0.0017 N   0  0  0

+    2.9321   -1.0024   -0.0001 C   0  0  0

+   -0.2702    2.2407    0.0011 C   0  0  0

+   -2.4623    1.2900    0.0011 N   0  0  0

+   -2.7100   -1.0514   -0.0012 C   0  0  0

+    4.1730    1.1964   -0.0015 C   0  0  0

+    4.0374   -1.8281    0.0029 N   0  0  0

+   -3.2467    0.2350    0.0008 C   0  0  0

+   -3.6308   -2.2444   -0.0020 C   0  0  0

+   -4.7425    0.4185    0.0021 C   0  0  0

+    1.6889    2.9162    0.0000 H   0  0  0

+   -0.6692    3.1992    0.0000 H   0  0  0

+    4.7653    0.3437    0.0000 H   0  0  0

+    5.0257    1.7887    0.0000 H   0  0  0

+    3.5807    2.0491    0.0000 H   0  0  0

+    3.9152   -2.8591    0.0000 H   0  0  0

+    4.9914   -1.4185    0.0000 H   0  0  0

+   -4.4527   -1.6101    0.0000 H   0  0  0

+   -4.2651   -3.0663    0.0000 H   0  0  0

+   -2.8089   -2.8787    0.0000 H   0  0  0

+   -4.6161    1.4490    0.0000 H   0  0  0

+   -5.7730    0.5449    0.0000 H   0  0  0

+   -4.8689   -0.6120    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

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+ 16 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3626-28-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 78 81                          1 V2000

+   -5.2793    0.5925   -0.0002 C   0  0  0

+   -5.7894    0.2289    1.2710 C   0  0  0

+   -3.9327    0.3164   -0.3138 C   0  0  0

+   -6.1213    1.2291   -0.9300 C   0  0  0

+   -4.9472   -0.4026    2.2055 C   0  0  0

+   -7.1330    0.5033    1.5868 C   0  0  0

+   -3.1241   -0.3132    0.6393 C   0  0  0

+   -3.4168    0.6634   -1.5498 N   0  0  0

+   -7.4484    1.4921   -0.5824 C   0  0  0

+   -5.6498    1.5840   -2.1498 O   0  0  0

+   -3.6522   -0.6643    1.8955 C   0  0  0

+   -7.9390    1.1130    0.6807 C   0  0  0

+   -1.8232   -0.5862    0.3506 N   0  0  0

+   -8.2737    2.1078   -1.4736 N   0  0  0

+   -2.6176   -1.4552    3.0823 S   0  0  0

+   -9.6183    1.4466    1.0969 S   0  0  0

+   -1.3359   -1.7520    0.6104 N   0  0  0

+   -8.9950    3.1096   -1.0991 N   0  0  0

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+   -0.0303   -2.0261    0.3206 C   0  0  0

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+   -9.8873    3.2808   -3.3165 C   0  0  0

+    1.8049   -3.5657    0.3127 C   0  0  0

+    2.0940   -1.3254   -0.5538 C   0  0  0

+  -11.4398    5.4319   -2.5000 C   0  0  0

+  -10.7253    3.9092   -4.2133 C   0  0  0

+    2.6169   -2.5875   -0.2648 C   0  0  0

+  -11.5020    4.9802   -3.8063 C   0  0  0

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+    4.6040   -2.4150   -1.7583 C   0  0  0

+    4.7964   -3.6471    0.3149 C   0  0  0

+    5.9198   -2.6975   -2.0466 C   0  0  0

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+    6.6798   -3.4606   -1.1535 C   0  0  0

+    7.9853   -3.7431   -1.4356 N   0  0  0

+    8.6855   -4.4467   -0.6117 N   0  0  0

+    9.9906   -4.7292   -0.8937 C   0  0  0

+   10.7520   -5.4921   -0.0017 C   0  0  0

+   10.5696   -4.2617   -2.0780 C   0  0  0

+   12.0682   -5.7748   -0.2909 C   0  0  0

+   11.8869   -4.5498   -2.3583 C   0  0  0

+   12.6406   -5.3035   -1.4667 C   0  0  0

+   13.9390   -5.5849   -1.7474 O   0  0  0

+   20.6149    8.6932    1.4122 Na  0  3  0

+   27.1019   14.3989    0.8091 Na  0  3  0

+   -5.3304   -1.2574    0.0000 H   0  0  0

+   -7.5188   -0.3503    0.0000 H   0  0  0

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+   -9.5288    2.4154    0.0000 H   0  0  0

+    2.1129   -4.4504    0.0000 H   0  0  0

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+  -12.4107    4.7527    0.0000 H   0  0  0

+    4.3801   -1.5054    0.0000 H   0  0  0

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+    6.3197   -4.8401    0.0000 H   0  0  0

+   10.3037   -6.3146    0.0000 H   0  0  0

+   10.3542   -3.3500    0.0000 H   0  0  0

+   12.2896   -6.6850    0.0000 H   0  0  0

+   12.3363   -3.7279    0.0000 H   0  0  0

+   14.8545   -5.7833    0.0000 H   0  0  0

+   -4.0922   -0.8487    0.0000 H   0  0  0

+  -10.3648   -0.3812    0.0000 H   0  0  0

+  1  2  2  0

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+  7 11  1  0

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+ 32 35  2  0

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+ 48 74  1  0

+ 49 75  1  0

+ 51 76  1  0

+ 21 77  1  0

+ 24 78  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3385-21-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    0.2751    0.9775   -0.7209 C   0  0  0

+   -1.2102    0.7081   -0.4720 C   0  0  0

+    1.1129    0.1802    0.2808 C   0  0  0

+   -1.4936   -0.7854   -0.6449 C   0  0  0

+   -1.5599    1.1178    0.8947 N   0  0  0

+    0.8295   -1.3134    0.1078 C   0  0  0

+    2.5391    0.4388    0.0418 N   0  0  0

+   -0.6559   -1.5828    0.3568 C   0  0  0

+    1.1910    1.6040    0.0000 H   0  0  0

+   -0.1464    2.0039    0.0000 H   0  0  0

+   -2.2827    0.4234    0.0000 H   0  0  0

+    1.4309    1.2433    0.0000 H   0  0  0

+   -2.5246   -0.3753    0.0000 H   0  0  0

+   -2.0921   -1.7198    0.0000 H   0  0  0

+   -1.1892    2.1637    0.0000 H   0  0  0

+   -2.6510    0.9159    0.0000 H   0  0  0

+    0.8928   -2.4212    0.0000 H   0  0  0

+    1.9368   -1.3857    0.0000 H   0  0  0

+    3.2565   -0.4078    0.0000 H   0  0  0

+    2.9136    1.4833    0.0000 H   0  0  0

+   -1.5718   -2.2092    0.0000 H   0  0  0

+   -0.2344   -2.6093    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  8  1  0

+  1  9  1  0

+  1 10  1  0

+  2 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  8 21  1  0

+  8 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+51483-40-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.0000    0.3290    0.0331 C   0  0  0

+   -1.2492    0.9111    0.6976 C   0  0  0

+    1.2492    0.9111    0.6976 C   0  0  0

+    0.0000   -1.4642    0.2203 Cl  0  0  0

+   -2.8545    0.1631   -0.1562 Br  0  0  0

+    2.8545    0.1631   -0.1562 Br  0  0  0

+    0.0000    1.6573    0.0000 H   0  0  0

+   -0.4255    1.9531    0.0000 H   0  0  0

+   -2.0729    1.9531    0.0000 H   0  0  0

+    2.0729    1.9531    0.0000 H   0  0  0

+    0.4255    1.9531    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+94-25-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+    1.0985    0.3573   -0.0006 C   0  0  0

+   -0.2840    0.8681    0.0000 C   0  0  0

+    2.1754    1.2496    0.0001 C   0  0  0

+    1.3364   -1.0209    0.0041 C   0  0  0

+   -1.3205    0.0070   -0.0006 O   0  0  0

+   -0.4891    2.0659    0.0011 O   0  0  0

+    3.4642    0.7664   -0.0006 C   0  0  0

+    2.6177   -1.4937    0.0035 C   0  0  0

+   -2.6825    0.5102    0.0000 C   0  0  0

+    3.6915   -0.6073   -0.0018 C   0  0  0

+   -3.6608   -0.6661   -0.0008 C   0  0  0

+    4.9933   -1.0949   -0.0029 N   0  0  0

+   -5.0960   -0.1358   -0.0002 C   0  0  0

+   -6.0743   -1.3121   -0.0011 C   0  0  0

+    2.0018    2.2817    0.0000 H   0  0  0

+    0.5320   -1.6904    0.0000 H   0  0  0

+    4.2727    1.4310    0.0000 H   0  0  0

+    2.7930   -2.5255    0.0000 H   0  0  0

+   -2.2111    1.4446    0.0000 H   0  0  0

+   -3.5577    1.0842    0.0000 H   0  0  0

+   -4.1322   -1.6005    0.0000 H   0  0  0

+   -2.7856   -1.2401    0.0000 H   0  0  0

+    5.1654   -2.1272    0.0000 H   0  0  0

+    5.8013   -0.4297    0.0000 H   0  0  0

+   -4.6246    0.7986    0.0000 H   0  0  0

+   -5.9712    0.4382    0.0000 H   0  0  0

+   -6.8790   -0.6429    0.0000 H   0  0  0

+   -6.7435   -2.1168    0.0000 H   0  0  0

+   -5.2696   -1.9813    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  7 10  2  0

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+ 10 12  1  0

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+  8 10  1  0

+  3 15  1  0

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+  9 20  1  0

+ 11 21  1  0

+ 11 22  1  0

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+ 12 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99217-04-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+   -0.6732    0.0823    0.1454 C   0  0  0

+   -1.9028    0.5084    0.0501 C   0  0  0

+    0.4284    1.0371    0.3703 C   0  0  0

+   -0.3672   -1.3555    0.0364 C   0  0  0

+   -2.2011    1.9483    0.1664 C   0  0  0

+   -3.0095   -0.4390   -0.1741 C   0  0  0

+    1.7941    0.4930    0.4695 C   0  0  0

+    0.1683    2.3185    0.4743 C   0  0  0

+    0.8801   -1.7510    0.1374 C   0  0  0

+   -1.4683   -2.3082   -0.1831 C   0  0  0

+   -1.2248    2.8013    0.3663 C   0  0  0

+   -3.6094    2.3655    0.0505 C   0  0  0

+   -2.7105   -1.8762   -0.2907 C   0  0  0

+   -4.2349    0.0222   -0.2648 C   0  0  0

+    1.9813   -0.8046    0.3559 C   0  0  0

+    2.8525    1.3250    0.6763 O   0  0  0

+    1.1602   -3.0730    0.0371 N   0  3  0

+   -4.5377    1.4545   -0.1496 C   0  0  0

+    3.4453    1.9286   -0.3658 C   0  0  0

+    1.7457   -3.6418    0.9411 O   0  0  0

+    0.8265   -3.6925   -0.9571 O   0  5  0

+    4.6829    2.7611   -0.1502 C   0  0  0

+    2.9867    1.8045   -1.4767 O   0  0  0

+    0.9297    2.9846    0.0000 H   0  0  0

+   -1.2780   -3.3017    0.0000 H   0  0  0

+   -1.4181    3.7943    0.0000 H   0  0  0

+   -3.8538    3.3471    0.0000 H   0  0  0

+   -3.4706   -2.5437    0.0000 H   0  0  0

+   -5.0023   -0.6369    0.0000 H   0  0  0

+    2.9285   -1.1598    0.0000 H   0  0  0

+   -5.5061    1.7469    0.0000 H   0  0  0

+    5.2475    1.9217    0.0000 H   0  0  0

+    5.5223    3.3257    0.0000 H   0  0  0

+    4.1183    3.6005    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 14 29  1  0

+ 15 30  1  0

+ 18 31  1  0

+ 22 32  1  0

+ 22 33  1  0

+ 22 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96287-03-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.3552   -0.7936   -0.0007 C   0  0  0

+   -1.0263   -0.7810   -0.0005 N   0  0  0

+    0.7589    0.5555    0.0001 C   0  0  0

+    1.2559   -1.7635    0.0033 N   0  0  0

+   -1.4234    0.5329    0.0004 C   0  0  0

+   -1.9524   -1.7840   -0.0014 C   0  0  0

+   -0.3528    1.3136    0.0008 N   0  0  0

+    2.1284    0.8544   -0.0003 C   0  0  0

+    2.5469   -1.5093    0.0020 C   0  0  0

+   -2.8015    0.8408    0.0004 C   0  0  0

+   -3.2722   -1.5031   -0.0015 C   0  0  0

+    3.0273   -0.2008   -0.0015 C   0  0  0

+    2.6099    2.2824    0.0001 C   0  0  0

+   -3.7118   -0.1688   -0.0005 C   0  0  0

+   -3.2592    2.2767    0.0009 C   0  0  0

+    4.4043    0.0453   -0.0020 N   0  0  0

+   -1.6380   -2.7731    0.0000 H   0  0  0

+    3.2208   -2.2986    0.0000 H   0  0  0

+   -3.9652   -2.2757    0.0000 H   0  0  0

+    3.5934    1.9508    0.0000 H   0  0  0

+    2.9415    3.2659    0.0000 H   0  0  0

+    1.6264    2.6140    0.0000 H   0  0  0

+   -4.7274    0.0453    0.0000 H   0  0  0

+   -2.2703    2.5919    0.0000 H   0  0  0

+   -3.5744    3.2656    0.0000 H   0  0  0

+   -4.2481    1.9615    0.0000 H   0  0  0

+    5.0733   -0.7482    0.0000 H   0  0  0

+    4.7570    1.0214    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+ 15 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+482-89-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.6884   -0.0071   -0.0023 C   0  0  0

+   -0.6884    0.0071   -0.0022 C   0  0  0

+    1.5768    1.1752   -0.0023 C   0  0  0

+    1.4942   -1.1271    0.0038 N   0  0  0

+   -1.5768   -1.1752   -0.0022 C   0  0  0

+   -1.4942    1.1271    0.0037 N   0  0  0

+    2.9469    0.6300   -0.0023 C   0  0  0

+    1.2478    2.3467   -0.0023 O   0  0  0

+    2.8331   -0.7689    0.0018 C   0  0  0

+   -2.9469   -0.6300   -0.0022 C   0  0  0

+   -1.2478   -2.3467   -0.0025 O   0  0  0

+   -2.8331    0.7689    0.0017 C   0  0  0

+    4.2061    1.2322   -0.0023 C   0  0  0

+    3.9913   -1.5415    0.0059 C   0  0  0

+   -4.2061   -1.2322   -0.0022 C   0  0  0

+   -3.9913    1.5415    0.0058 C   0  0  0

+    5.3395    0.4479   -0.0022 C   0  0  0

+    5.2298   -0.9341    0.0024 C   0  0  0

+   -5.3394   -0.4479   -0.0022 C   0  0  0

+   -5.2298    0.9341    0.0024 C   0  0  0

+    1.1447   -2.1063    0.0000 H   0  0  0

+   -1.1447    2.1063    0.0000 H   0  0  0

+    4.2888    2.2687    0.0000 H   0  0  0

+    3.9226   -2.5790    0.0000 H   0  0  0

+   -4.2888   -2.2687    0.0000 H   0  0  0

+   -3.9226    2.5790    0.0000 H   0  0  0

+    6.2788    0.8937    0.0000 H   0  0  0

+    6.0897   -1.5186    0.0000 H   0  0  0

+   -6.2787   -0.8937    0.0000 H   0  0  0

+   -6.0897    1.5186    0.0000 H   0  0  0

+  1  2  2  0

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+ 18 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3319-31-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 93 93                          1 V2000

+   -0.4081    0.6590   -0.7246 C   0  0  0

+   -0.6184   -0.7236   -0.5650 C   0  0  0

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+   -1.5430    1.5499   -1.0469 C   0  0  0

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+   -1.8948    2.5290   -0.1912 O   0  0  0

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+    1.7244   -1.0339   -0.1281 C   0  0  0

+   -2.1953   -2.5955   -0.4701 O   0  0  0

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+ 39 93  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99-82-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+    2.1637    0.0002    0.3060 C   0  0  0

+    2.8850   -1.2493   -0.2033 C   0  0  0

+    2.8850    1.2491   -0.2046 C   0  0  0

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+   -2.1637    0.0001    0.3060 C   0  0  0

+   -3.6062   -0.0001   -0.2041 C   0  0  0

+    1.6227    0.9371    0.0000 H   0  0  0

+    1.9480   -1.7902    0.0000 H   0  0  0

+    3.4259   -2.1863    0.0000 H   0  0  0

+    3.8220   -0.7084    0.0000 H   0  0  0

+    3.8219    0.7080    0.0000 H   0  0  0

+    3.4261    2.1860    0.0000 H   0  0  0

+    1.9481    1.7902    0.0000 H   0  0  0

+    1.2622   -0.9370    0.0000 H   0  0  0

+   -0.1878   -2.3146    0.0000 H   0  0  0

+    1.0166   -1.6191    0.0000 H   0  0  0

+    1.0166    1.6194    0.0000 H   0  0  0

+   -0.1880    2.3148    0.0000 H   0  0  0

+   -2.4591   -1.6193    0.0000 H   0  0  0

+   -1.2546   -2.3147    0.0000 H   0  0  0

+   -1.2548    2.3146    0.0000 H   0  0  0

+   -2.4591    1.6191    0.0000 H   0  0  0

+   -2.7047    0.9370    0.0000 H   0  0  0

+   -3.6063    1.0818    0.0000 H   0  0  0

+   -4.6881   -0.0003    0.0000 H   0  0  0

+   -3.6061   -1.0820    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  4  1  0

+  6  4  1  0

+  7  5  1  0

+  8  6  1  0

+  9  7  1  0

+ 10  9  1  0

+  8  9  1  0

+  1 11  1  0

+  2 12  1  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  3 16  1  0

+  3 17  1  0

+  4 18  1  0

+  5 19  1  0

+  5 20  1  0

+  6 21  1  0

+  6 22  1  0

+  7 23  1  0

+  7 24  1  0

+  8 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 10 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2564-65-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+   -0.5683    0.0381    0.1386 C   0  0  0

+    0.0574   -1.2852    0.1598 C   0  0  0

+    0.2100    1.1834    0.1529 C   0  0  0

+   -2.0358    0.1228    0.1082 C   0  0  0

+    1.4422   -1.4021    0.1950 C   0  0  0

+   -0.7906   -2.4761    0.1439 C   0  0  0

+    1.6034    1.0720    0.1877 C   0  0  0

+   -0.4412    2.5422    0.1304 C   0  0  0

+   -2.7949   -1.0660    0.1003 C   0  0  0

+   -2.6830    1.3593    0.0877 C   0  0  0

+    2.2327   -0.2503    0.2101 C   0  0  0

+    2.0872   -2.7639    0.2173 C   0  0  0

+   -2.1321   -2.3663    0.1103 C   0  0  0

+    2.4264    2.2157    0.2032 C   0  0  0

+   -0.3345    3.0999   -1.1810 O   0  0  0

+   -4.1942   -0.9832    0.0713 C   0  0  0

+   -4.0584    1.4078    0.0598 C   0  0  0

+    3.6398   -0.3308    0.2453 C   0  0  0

+    2.3248   -3.2004   -1.1225 O   0  0  0

+    3.7769    2.0692    0.2373 C   0  0  0

+   -4.8052    0.2366    0.0512 C   0  0  0

+    4.3762    0.8109    0.2586 C   0  0  0

+   -0.3489   -3.4262    0.0000 H   0  0  0

+   -1.3603    3.0451    0.0000 H   0  0  0

+   -1.2017    1.8215    0.0000 H   0  0  0

+   -2.1248    2.2459    0.0000 H   0  0  0

+    1.0415   -2.6984    0.0000 H   0  0  0

+    1.5241   -3.6474    0.0000 H   0  0  0

+   -2.7155   -3.2366    0.0000 H   0  0  0

+    1.9997    3.1726    0.0000 H   0  0  0

+   -0.1376    4.1290    0.0000 H   0  0  0

+   -4.7708   -1.8580    0.0000 H   0  0  0

+   -4.5459    2.3352    0.0000 H   0  0  0

+    4.1147   -1.2647    0.0000 H   0  0  0

+    2.8257   -4.1206    0.0000 H   0  0  0

+    4.3833    2.9236    0.0000 H   0  0  0

+   -5.8515    0.2907    0.0000 H   0  0  0

+    5.4218    0.7437    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

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+  6 13  2  0

+  7 14  1  0

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+ 14 20  2  0

+ 16 21  2  0

+ 18 22  2  0

+  7 11  2  0

+  9 13  1  0

+ 17 21  1  0

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+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4106-66-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+    0.3342   -0.5672   -0.0008 C   0  0  0

+   -1.1405   -0.5163   -0.0004 C   0  0  0

+    0.7598    0.7693    0.0001 C   0  0  0

+    1.2644   -1.6016    0.0031 C   0  0  0

+   -1.4735    0.8453    0.0007 C   0  0  0

+   -2.1409   -1.4825   -0.0013 C   0  0  0

+   -0.3310    1.5671    0.0010 O   0  0  0

+    2.1197    1.0484   -0.0001 C   0  0  0

+    2.6116   -1.3122    0.0013 C   0  0  0

+   -2.8130    1.2152    0.0007 C   0  0  0

+   -3.4649   -1.0963   -0.0010 C   0  0  0

+    3.0404    0.0123   -0.0011 C   0  0  0

+   -3.7971    0.2491   -0.0005 C   0  0  0

+    4.4070    0.2989   -0.0017 N   0  0  0

+    0.9433   -2.5926    0.0000 H   0  0  0

+   -1.8912   -2.4938    0.0000 H   0  0  0

+    2.4483    2.0369    0.0000 H   0  0  0

+    3.3099   -2.0852    0.0000 H   0  0  0

+   -3.0741    2.2236    0.0000 H   0  0  0

+   -4.2167   -1.8174    0.0000 H   0  0  0

+   -4.7993    0.5333    0.0000 H   0  0  0

+    5.1019   -0.4771    0.0000 H   0  0  0

+    4.7316    1.2887    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

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+  4 15  1  0

+  6 16  1  0

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+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6111-78-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.4650    0.0647   -0.0025 C   0  0  0

+   -1.8742   -0.3544   -0.0019 C   0  0  0

+   -0.1592    1.4964    0.0003 C   0  0  0

+    0.5554   -0.8715    0.0001 C   0  0  0

+   -2.8858    0.6287    0.0013 C   0  0  0

+   -2.2209   -1.7065   -0.0041 C   0  0  0

+    1.1623    1.9279    0.0003 C   0  0  0

+   -1.2579    2.4609    0.0036 C   0  0  0

+    1.8865   -0.4434   -0.0006 C   0  0  0

+   -2.5388    2.0463    0.0036 C   0  0  0

+   -4.2291    0.2271    0.0019 C   0  0  0

+   -3.5488   -2.0692   -0.0030 C   0  0  0

+    2.1960    0.9882   -0.0024 C   0  0  0

+    2.9500   -1.3678    0.0026 C   0  0  0

+   -4.5443   -1.1005   -0.0006 C   0  0  0

+    3.5476    1.3894   -0.0025 C   0  0  0

+    4.2314   -0.9152    0.0024 C   0  0  0

+    2.6684   -2.8482    0.0067 C   0  0  0

+    4.5264    0.4471   -0.0051 C   0  0  0

+    0.3311   -1.8954    0.0000 H   0  0  0

+   -1.4739   -2.4419    0.0000 H   0  0  0

+    1.3819    2.9528    0.0000 H   0  0  0

+   -1.0458    3.4874    0.0000 H   0  0  0

+   -3.3065    2.7600    0.0000 H   0  0  0

+   -4.9913    0.9467    0.0000 H   0  0  0

+   -3.8107   -3.0842    0.0000 H   0  0  0

+   -5.5508   -1.3932    0.0000 H   0  0  0

+    3.7957    2.4078    0.0000 H   0  0  0

+    5.0179   -1.6082    0.0000 H   0  0  0

+    1.6387   -2.6523    0.0000 H   0  0  0

+    2.4725   -3.8779    0.0000 H   0  0  0

+    3.6981   -3.0441    0.0000 H   0  0  0

+    5.5292    0.7524    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

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+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109-76-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    0.0000   -0.3467    0.0000 C   0  0  0

+   -1.2492    0.5367    0.0000 C   0  0  0

+    1.2492    0.5367    0.0000 C   0  0  0

+   -2.4487   -0.3115    0.0000 N   0  0  0

+    2.4487   -0.3115    0.0000 N   0  0  0

+   -0.7490   -1.1857    0.0000 H   0  0  0

+    0.7490   -1.1857    0.0000 H   0  0  0

+   -0.5002    1.3757    0.0000 H   0  0  0

+   -1.9982    1.3757    0.0000 H   0  0  0

+    1.9982    1.3757    0.0000 H   0  0  0

+    0.5002    1.3757    0.0000 H   0  0  0

+   -3.4702    0.1591    0.0000 H   0  0  0

+   -2.3455   -1.4314    0.0000 H   0  0  0

+    2.3455   -1.4314    0.0000 H   0  0  0

+    3.4702    0.1591    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  1  6  1  0

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+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84-54-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.0434   -2.5921    0.0048 O   0  0  0

+   -0.1555   -1.3823    0.0046 C   0  0  0

+    1.0500   -0.5272    0.0013 C   0  0  0

+   -1.4978   -0.7634    0.0015 C   0  0  0

+    0.9201    0.8730    0.0012 C   0  0  0

+    2.3180   -1.1014   -0.0006 C   0  0  0

+   -1.6276    0.6368    0.0014 C   0  0  0

+   -2.6386   -1.5610   -0.0017 C   0  0  0

+   -0.4220    1.4919    0.0037 C   0  0  0

+    2.0604    1.6713   -0.0010 C   0  0  0

+    3.4414   -0.2930   -0.0027 C   0  0  0

+   -2.8952    1.2118   -0.0020 C   0  0  0

+   -3.8914   -0.9730   -0.0050 C   0  0  0

+   -0.5342    2.7017    0.0039 O   0  0  0

+    3.3136    1.0839   -0.0029 C   0  0  0

+    4.8129   -0.9175   -0.0043 C   0  0  0

+   -4.0190    0.4040   -0.0052 C   0  0  0

+    2.4215   -2.1402    0.0000 H   0  0  0

+   -2.5493   -2.6011    0.0000 H   0  0  0

+    1.9705    2.7114    0.0000 H   0  0  0

+   -2.9981    2.2507    0.0000 H   0  0  0

+   -4.7458   -1.5729    0.0000 H   0  0  0

+    4.1678    1.6841    0.0000 H   0  0  0

+    4.3803   -1.8676    0.0000 H   0  0  0

+    5.7630   -1.3501    0.0000 H   0  0  0

+    5.2455    0.0326    0.0000 H   0  0  0

+   -4.9690    0.8369    0.0000 H   0  0  0

+  2  1  2  0

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+  4  2  1  0

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+  7  4  2  0

+  8  4  1  0

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+ 10  5  1  0

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+ 12  7  1  0

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+  7  9  1  0

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+ 10 20  1  0

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+ 13 22  1  0

+ 15 23  1  0

+ 16 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+93-45-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -2.4565   -0.1817   -0.5762 C   0  0  0

+   -2.8975    0.2828    0.6888 C   0  0  0

+   -1.1962    0.2104   -1.0542 C   0  0  0

+   -3.2927   -1.0225   -1.3318 C   0  0  0

+   -2.0673    1.1282    1.4452 C   0  0  0

+   -4.1599   -0.1112    1.1643 C   0  0  0

+   -0.4075    1.0403   -0.2871 C   0  0  0

+   -4.5108   -1.3786   -0.8407 C   0  0  0

+   -0.8511    1.4940    0.9610 C   0  0  0

+   -4.9400   -0.9303    0.4073 C   0  0  0

+    0.8467    1.4324   -0.7591 N   0  0  0

+    1.9852    0.6934   -0.4181 C   0  0  0

+    3.2472    1.1669   -0.7534 C   0  0  0

+    1.8541   -0.5109    0.2607 C   0  0  0

+    4.3699    0.4371   -0.4166 C   0  0  0

+    2.9783   -1.2395    0.5968 C   0  0  0

+    4.2377   -0.7687    0.2565 C   0  0  0

+    5.3440   -1.4869    0.5878 O   0  0  0

+   -0.6935   -0.5982    0.0000 H   0  0  0

+   -2.8062   -1.8410    0.0000 H   0  0  0

+   -2.5595    1.9433    0.0000 H   0  0  0

+   -4.6626    0.6975    0.0000 H   0  0  0

+   -4.7568   -2.2984    0.0000 H   0  0  0

+   -0.6135    2.4160    0.0000 H   0  0  0

+   -5.8922   -0.9315    0.0000 H   0  0  0

+    0.9761    2.3757    0.0000 H   0  0  0

+    3.3505    2.1134    0.0000 H   0  0  0

+    0.9941   -0.9196    0.0000 H   0  0  0

+    5.2303    0.8449    0.0000 H   0  0  0

+    2.8751   -2.1860    0.0000 H   0  0  0

+    6.1426   -2.0054    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  7  9  2  0

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+ 16 17  2  0

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+ 11 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+64188-65-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 46                          1 V2000

+   -0.2148    1.0550    0.7353 C   0  0  0

+   -0.5475   -0.4446    0.7583 C   0  0  0

+   -0.8744    0.3971   -0.4005 N   0  0  0

+    1.1822    1.4638    0.3330 C   0  0  0

+    0.5427   -1.4174    0.3764 C   0  0  0

+   -2.3049    0.7160   -0.3005 C   0  0  0

+    2.1238    0.4976   -0.0027 C   0  0  0

+    1.5173    2.8027    0.3015 C   0  0  0

+    1.8021   -0.9502    0.0180 C   0  0  0

+    0.2796   -2.7726    0.3853 C   0  0  0

+   -3.0563    0.0583   -1.4596 C   0  0  0

+   -2.8533    0.1890    1.0271 C   0  0  0

+    3.4111    0.8975   -0.3720 C   0  0  0

+    2.7932    3.1905   -0.0649 C   0  0  0

+    2.7967   -1.8675   -0.3322 C   0  0  0

+    1.2691   -3.6741    0.0375 C   0  0  0

+   -4.5461    0.3905   -1.3555 C   0  0  0

+   -4.3431    0.5212    1.1313 C   0  0  0

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+    2.5255   -3.2191   -0.3208 C   0  0  0

+   -5.0945   -0.1365   -0.0279 C   0  0  0

+   -0.7302    1.9258    0.0000 H   0  0  0

+   -1.3790   -1.0212    0.0000 H   0  0  0

+   -2.5551    1.6964    0.0000 H   0  0  0

+    0.7842    3.5001    0.0000 H   0  0  0

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+    3.0413    4.1715    0.0000 H   0  0  0

+    3.7591   -1.5551    0.0000 H   0  0  0

+    1.0723   -4.6666    0.0000 H   0  0  0

+   -4.1384    1.3166    0.0000 H   0  0  0

+   -5.3755    0.9702    0.0000 H   0  0  0

+   -3.9211    1.4409    0.0000 H   0  0  0

+   -5.1541    1.1263    0.0000 H   0  0  0

+    4.7123    2.5071    0.0000 H   0  0  0

+    3.2924   -3.8792    0.0000 H   0  0  0

+   -6.0620    0.1598    0.0000 H   0  0  0

+   -4.8827   -1.1259    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  6 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  2  0

+ 11 17  1  0

+ 12 18  1  0

+ 13 19  2  0

+ 15 20  2  0

+ 17 21  1  0

+  2  3  1  0

+  7  9  1  0

+ 14 19  1  0

+ 16 20  1  0

+ 18 21  1  0

+  1 22  1  0

+  2 23  1  0

+  6 24  1  0

+  8 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 14 32  1  0

+ 15 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+ 19 39  1  0

+ 20 40  1  0

+ 21 41  1  0

+ 21 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+149-57-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    0.6910   -0.5433   -0.2267 C   0  0  0

+   -0.6465   -0.8692    0.4410 C   0  0  0

+    1.0739    0.8806    0.0845 C   0  0  0

+    1.7700   -1.4892    0.3043 C   0  0  0

+   -1.7781   -0.1721   -0.3168 C   0  0  0

+    1.2254    1.7678   -0.9114 O   0  0  0

+    1.2446    1.2237    1.2303 O   0  0  0

+    2.9617   -1.4934   -0.6552 C   0  0  0

+   -3.1156   -0.4980    0.3509 C   0  0  0

+   -4.2472    0.1992   -0.4069 C   0  0  0

+    0.4537   -1.5115    0.0000 H   0  0  0

+   -1.3699   -1.5551    0.0000 H   0  0  0

+   -0.1696   -1.7445    0.0000 H   0  0  0

+    0.9287   -2.0239    0.0000 H   0  0  0

+    2.0468   -2.4469    0.0000 H   0  0  0

+   -1.0547    0.5138    0.0000 H   0  0  0

+   -2.2550    0.7032    0.0000 H   0  0  0

+    1.3932    2.7504    0.0000 H   0  0  0

+    2.9582   -2.4902    0.0000 H   0  0  0

+    3.9585   -1.4969    0.0000 H   0  0  0

+    2.9652   -0.4966    0.0000 H   0  0  0

+   -3.8390   -1.1838    0.0000 H   0  0  0

+   -2.6387   -1.3734    0.0000 H   0  0  0

+   -3.7243    1.0479    0.0000 H   0  0  0

+   -5.0959    0.7221    0.0000 H   0  0  0

+   -4.7701   -0.6495    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+  1 11  1  0

+  2 12  1  0

+  2 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  8 19  1  0

+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+760-23-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+   -0.6195    0.2592   -0.1910 C   0  0  0

+   -1.9425    0.7083    0.3739 C   0  0  0

+    0.5175    0.9665    0.5491 C   0  0  0

+   -0.4527   -1.5242    0.0145 Cl  0  0  0

+   -2.8189    1.2985   -0.4005 C   0  0  0

+    2.1003    0.4291   -0.1268 Cl  0  0  0

+   -0.7393    1.3002    0.0000 H   0  0  0

+   -2.4077   -0.2307    0.0000 H   0  0  0

+    1.0708    1.8564    0.0000 H   0  0  0

+   -0.2235    1.7074    0.0000 H   0  0  0

+   -2.7466    2.3439    0.0000 H   0  0  0

+   -3.7604    0.8385    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  1  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  5 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+134-29-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+   -2.6789   -0.5223    0.0597 C   0  0  0

+   -3.5865    0.4459   -0.3656 C   0  0  0

+   -1.4758   -0.1370    0.6267 C   0  0  0

+   -2.9764   -1.8424   -0.0767 O   0  0  0

+   -3.2800    1.7905   -0.2187 C   0  0  0

+   -4.8039    0.0623   -0.9399 N   0  0  0

+   -1.1770    1.2059    0.7701 C   0  0  0

+   -1.8638   -2.5725    0.4438 C   0  0  0

+   -2.0766    2.1668    0.3485 C   0  0  0

+    8.7094    0.0015   -0.1578 Cl  0  0  0

+   -0.7407   -0.8081    0.0000 H   0  0  0

+   -4.0110    2.4660    0.0000 H   0  0  0

+   -5.5376    0.7349    0.0000 H   0  0  0

+   -5.0195   -0.9094    0.0000 H   0  0  0

+   -0.2169    1.4683    0.0000 H   0  0  0

+   -2.4099   -3.4046    0.0000 H   0  0  0

+   -1.0317   -3.1186    0.0000 H   0  0  0

+   -1.3177   -1.7404    0.0000 H   0  0  0

+   -1.8230    3.1293    0.0000 H   0  0  0

+    9.7047    0.0015    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  7  9  2  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+659-70-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 31                          1 V2000

+    1.1248    0.6546    0.2607 C   0  0  0

+   -0.0107    0.0217    0.5949 O   0  0  0

+    2.4435    0.1790    0.8138 C   0  0  0

+    1.0903    1.6026   -0.4877 O   0  0  0

+   -1.2812    0.4800    0.0620 C   0  0  0

+    3.3375   -0.2936   -0.3344 C   0  0  0

+   -2.4078   -0.4073    0.5953 C   0  0  0

+    4.7901   -0.3545    0.1422 C   0  0  0

+    2.8911   -1.6847   -0.7889 C   0  0  0

+   -3.7466    0.0757    0.0337 C   0  0  0

+   -3.7164   -0.0016   -1.4941 C   0  0  0

+   -4.8732   -0.8116    0.5670 C   0  0  0

+    3.3067    0.7793    0.0000 H   0  0  0

+    2.3064    1.2214    0.0000 H   0  0  0

+   -0.7479    1.3861    0.0000 H   0  0  0

+   -2.0731    1.1716    0.0000 H   0  0  0

+    3.6119    0.7213    0.0000 H   0  0  0

+   -2.9412   -1.3134    0.0000 H   0  0  0

+   -1.6159   -1.0989    0.0000 H   0  0  0

+    4.7461   -1.4050    0.0000 H   0  0  0

+    5.8406   -0.3985    0.0000 H   0  0  0

+    4.8341    0.6960    0.0000 H   0  0  0

+    1.8900   -1.3634    0.0000 H   0  0  0

+    2.5698   -2.6858    0.0000 H   0  0  0

+    3.8922   -2.0060    0.0000 H   0  0  0

+   -3.9146    1.1136    0.0000 H   0  0  0

+   -4.6957   -0.3842    0.0000 H   0  0  0

+   -3.3338   -0.9809    0.0000 H   0  0  0

+   -2.7371    0.3810    0.0000 H   0  0  0

+   -5.5237    0.0144    0.0000 H   0  0  0

+   -5.6992   -1.4621    0.0000 H   0  0  0

+   -4.2227   -1.6376    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  6  8  1  0

+  6  9  1  0

+  7 10  1  0

+ 10 11  1  0

+ 10 12  1  0

+  3 13  1  0

+  3 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

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+  8 20  1  0

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+  9 23  1  0

+  9 24  1  0

+  9 25  1  0

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+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 12 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+56-40-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.4439   -0.0053   -0.0013 C   0  0  0

+   -0.7900    0.8599    0.0013 C   0  0  0

+    1.6608    0.5613   -0.0001 O   0  0  0

+    0.3379   -1.2088    0.0007 O   0  0  0

+   -1.9860    0.0069   -0.0006 N   0  0  0

+   -0.0911    1.6492    0.0000 H   0  0  0

+   -1.4952    1.6435    0.0000 H   0  0  0

+    2.6165    1.0063    0.0000 H   0  0  0

+   -2.9453    0.4441    0.0000 H   0  0  0

+   -1.8850   -1.0425    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6810-26-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -0.1760    0.0962   -0.0325 C   0  0  0

+   -1.6560    0.0001   -0.0048 C   0  0  0

+    0.4392    1.2907   -0.4052 C   0  0  0

+    0.6016   -1.0056    0.3196 C   0  0  0

+   -2.2901   -1.1578   -0.4506 C   0  0  0

+   -2.4174    1.0656    0.4727 C   0  0  0

+    1.8145    1.3780   -0.4298 C   0  0  0

+    1.9771   -0.9140    0.2937 C   0  0  0

+   -3.6676   -1.2419   -0.4221 C   0  0  0

+   -3.7938    0.9705    0.4966 C   0  0  0

+    2.5884    0.2761   -0.0833 C   0  0  0

+   -4.4182   -0.1796    0.0478 C   0  0  0

+    3.9808    0.3666   -0.1089 N   0  0  0

+    4.7699   -0.7550    0.2438 O   0  0  0

+   -0.1145    2.1371    0.0000 H   0  0  0

+    0.1664   -1.9186    0.0000 H   0  0  0

+   -1.7482   -2.0118    0.0000 H   0  0  0

+   -1.9860    1.9804    0.0000 H   0  0  0

+    2.2522    2.2898    0.0000 H   0  0  0

+    2.5326   -1.7592    0.0000 H   0  0  0

+   -4.1051   -2.1538    0.0000 H   0  0  0

+   -4.3406    1.8214    0.0000 H   0  0  0

+   -5.4279   -0.2391    0.0000 H   0  0  0

+    4.4174    1.2789    0.0000 H   0  0  0

+    5.3519   -1.5822    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  9 12  2  0

+ 11 13  1  0

+ 13 14  1  0

+  8 11  2  0

+ 10 12  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+52517-34-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+    3.1978   -0.0994   -0.0830 C   0  0  0

+    2.0994   -0.9354   -0.2935 C   0  0  0

+    3.1772    1.3626   -0.1256 C   0  0  0

+    4.5029   -0.5119    0.2100 C   0  0  0

+    0.7935   -0.2650   -0.5986 C   0  0  2

+    2.3559   -2.2668   -0.1967 C   0  0  0

+    1.8704    2.0571   -0.4102 C   0  0  0

+    4.4214    1.7420    0.1222 C   0  0  0

+    5.2304    0.6339    0.3249 N   0  0  0

+    4.7323   -1.8833    0.3072 C   0  0  0

+    0.7293    1.1271    0.0304 C   0  0  1

+   -0.3523   -1.1244   -0.0518 C   0  0  0

+    3.6436   -2.7172    0.0911 C   0  0  0

+   -0.5497    1.7669   -0.3028 N   0  0  0

+   -1.6812   -0.4034   -0.2924 C   0  0  2

+   -1.6137    0.9891    0.3389 C   0  0  0

+   -0.5428    3.0861    0.3434 C   0  0  0

+   -2.8177   -1.2006    0.3510 C   0  0  0

+   -4.5243   -0.2747    0.0420 Br  0  0  0

+   -0.1490    0.1794    0.0000 H   0  0  0

+    1.5673   -2.9478    0.0000 H   0  0  0

+    2.4770    2.9044    0.0000 H   0  0  0

+    1.1109    2.7705    0.0000 H   0  0  0

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+    5.7016   -2.2656    0.0000 H   0  0  0

+    1.6806    0.7018    0.0000 H   0  0  0

+   -0.9750   -1.9599    0.0000 H   0  0  0

+    0.3856   -1.8601    0.0000 H   0  0  0

+    3.8082   -3.7461    0.0000 H   0  0  0

+   -2.5938    0.0996    0.0000 H   0  0  0

+   -2.0240    1.9469    0.0000 H   0  0  0

+   -2.6392    0.8045    0.0000 H   0  0  0

+    0.4992    3.0807    0.0000 H   0  0  0

+   -0.5373    4.1281    0.0000 H   0  0  0

+   -1.5848    3.0916    0.0000 H   0  0  0

+   -3.4492   -2.0294    0.0000 H   0  0  0

+   -2.0955   -1.9518    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+ 11 14  1  0

+ 12 15  1  0

+ 14 16  1  0

+ 14 17  1  0

+ 15 18  1  0

+ 18 19  1  0

+  7 11  1  0

+  8  9  1  0

+ 10 13  1  0

+ 15 16  1  0

+  5 20  1  0

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+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

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+ 10 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+479-50-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 50                          1 V2000

+    0.8395    0.5923   -0.1098 C   0  0  0

+    1.7935    1.6313   -0.0391 C   0  0  0

+   -0.5238    0.9477   -0.0183 C   0  0  0

+    1.2262   -0.7986   -0.2842 C   0  0  0

+    3.4955    1.1297   -0.1185 S   0  0  0

+    1.4228    2.9510    0.0894 C   0  0  0

+   -0.8800    2.2781    0.1153 C   0  0  0

+   -1.5047   -0.0353   -0.0626 N   0  0  0

+    2.5362   -1.4037   -0.0703 C   0  0  0

+    0.3450   -1.5537   -0.6552 O   0  0  0

+    3.7115   -0.6277    0.0174 C   0  0  0

+    0.0792    3.2754    0.1658 C   0  0  0

+    2.4705    4.0327    0.1470 C   0  0  0

+   -2.9187    0.3360    0.0326 C   0  0  0

+    2.6633   -2.7965    0.0519 C   0  0  0

+    4.9498   -1.2050    0.2000 C   0  0  0

+   -3.7830   -0.9243   -0.0415 C   0  0  0

+    3.8927   -3.3580    0.2373 C   0  0  0

+    5.0401   -2.5803    0.3094 C   0  0  0

+   -5.2009   -0.5519    0.0540 N   0  0  0

+   -5.8647   -1.1102   -1.1316 C   0  0  0

+   -5.7467   -1.2632    1.2176 C   0  0  0

+   -6.5605    0.0131   -1.9029 C   0  0  0

+   -6.3163   -0.2506    2.2132 C   0  0  0

+   -1.8876    2.5377    0.0000 H   0  0  0

+   -1.2323   -1.0396    0.0000 H   0  0  0

+   -0.2123    4.2743    0.0000 H   0  0  0

+    3.2179    3.3088    0.0000 H   0  0  0

+    3.1944    4.7801    0.0000 H   0  0  0

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+    1.8144   -3.3983    0.0000 H   0  0  0

+    5.8086   -0.6174    0.0000 H   0  0  0

+   -4.1608   -1.8938    0.0000 H   0  0  0

+   -2.8631   -1.4107    0.0000 H   0  0  0

+    3.9796   -4.3949    0.0000 H   0  0  0

+    5.9749   -3.0374    0.0000 H   0  0  0

+   -6.7218   -1.7002    0.0000 H   0  0  0

+   -5.2341   -1.9379    0.0000 H   0  0  0

+   -6.5769   -1.8905    0.0000 H   0  0  0

+   -5.0137   -2.0017    0.0000 H   0  0  0

+   -5.6759    0.5610    0.0000 H   0  0  0

+   -7.1084    0.8977    0.0000 H   0  0  0

+   -7.4451   -0.5348    0.0000 H   0  0  0

+   -5.4094    0.2596    0.0000 H   0  0  0

+   -6.8265    0.6563    0.0000 H   0  0  0

+   -7.2232   -0.7608    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  6 12  2  0

+  6 13  1  0

+  8 14  1  0

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+ 15 18  2  0

+ 16 19  2  0

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+ 23 43  1  0

+ 23 44  1  0

+ 23 45  1  0

+ 24 46  1  0

+ 24 47  1  0

+ 24 48  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+21247-98-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+   -0.5476    0.0701    0.0571 C   0  0  0

+   -1.9528    0.1003    0.0151 C   0  0  0

+    0.1801    1.2710   -0.0188 C   0  0  0

+    0.1475   -1.2115    0.1858 C   0  0  0

+   -2.6179    1.3425   -0.1039 C   0  0  0

+   -2.6906   -1.1019    0.0919 C   0  0  0

+    1.6394    1.2041    0.0276 C   0  0  0

+   -0.5043    2.4954   -0.1360 C   0  0  0

+    1.5315   -1.2412    0.2267 C   0  0  0

+   -0.6460   -2.4383    0.2680 C   0  0  0

+   -1.8598    2.5324   -0.1781 C   0  0  0

+   -4.0172    1.3605   -0.1447 C   0  0  0

+   -1.9945   -2.3800    0.2156 C   0  0  0

+   -4.0851   -1.0407    0.0477 C   0  0  0

+    2.2795   -0.0552    0.1468 C   0  0  0

+    2.4134    2.3688   -0.0446 C   0  0  0

+    2.2438   -2.5626    0.3592 C   0  0  0

+   -4.7257    0.1795   -0.0693 C   0  0  0

+    3.6872   -0.1030    0.1899 C   0  0  0

+    3.7731    2.2837    0.0001 C   0  0  0

+    2.5062   -3.0947   -0.9408 O   0  0  0

+    4.4070    1.0491    0.1172 C   0  0  0

+    0.0403    3.3953    0.0000 H   0  0  0

+   -0.1633   -3.3728    0.0000 H   0  0  0

+   -2.3531    3.4614    0.0000 H   0  0  0

+   -4.5296    2.2791    0.0000 H   0  0  0

+   -2.5511   -3.2725    0.0000 H   0  0  0

+   -4.6488   -1.9287    0.0000 H   0  0  0

+    1.9456    3.3109    0.0000 H   0  0  0

+    3.2941   -2.6187    0.0000 H   0  0  0

+    2.8069   -1.6742    0.0000 H   0  0  0

+   -5.7771    0.2094    0.0000 H   0  0  0

+    4.1815   -1.0315    0.0000 H   0  0  0

+    4.3491    3.1638    0.0000 H   0  0  0

+    2.9714   -4.0381    0.0000 H   0  0  0

+    5.4579    1.0049    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  4 10  1  0

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+ 12 18  1  0

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+ 19 22  2  0

+  8 11  2  0

+  9 15  1  0

+ 10 13  2  0

+ 14 18  2  0

+ 20 22  1  0

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+ 16 29  1  0

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+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+459-56-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -2.5276   -0.3468   -0.4345 C   0  0  0

+   -3.1956    0.3896    0.5919 O   0  0  0

+   -1.0369   -0.2056   -0.2649 C   0  0  0

+   -0.2560   -1.3273   -0.0583 C   0  0  0

+   -0.4505    1.0453   -0.3218 C   0  0  0

+    1.1114   -1.1990    0.0974 C   0  0  0

+    0.9162    1.1760   -0.1664 C   0  0  0

+    1.6988    0.0535    0.0463 C   0  0  0

+    3.0353    0.1800    0.1983 F   0  0  0

+   -3.4198   -0.8608    0.0000 H   0  0  0

+   -2.2149   -1.3279    0.0000 H   0  0  0

+   -3.8874    1.1523    0.0000 H   0  0  0

+   -0.6895   -2.2613    0.0000 H   0  0  0

+   -1.0437    1.8870    0.0000 H   0  0  0

+    1.7037   -2.0413    0.0000 H   0  0  0

+    1.3485    2.1105    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

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+  8  6  2  0

+  9  8  1  0

+  7  8  1  0

+  1 10  1  0

+  1 11  1  0

+  2 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+198-55-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+   -1.4345   -0.0003    0.0023 C   0  0  0

+   -0.7375   -1.2285    0.0023 C   0  0  0

+   -0.7373    1.2282    0.0019 C   0  0  0

+   -2.8487    0.0001   -0.0031 C   0  0  0

+    0.7374   -1.2286    0.0012 C   0  0  0

+   -1.4534   -2.4158    0.0030 C   0  0  0

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+   -1.4524    2.4156    0.0019 C   0  0  0

+   -3.5365   -1.2256   -0.0084 C   0  0  0

+   -3.5362    1.2264   -0.0027 C   0  0  0

+    1.4347   -0.0002    0.0003 C   0  0  0

+    1.4529   -2.4158    0.0005 C   0  0  0

+   -2.8425   -2.3998    0.0036 C   0  0  0

+    1.4526    2.4156    0.0003 C   0  0  0

+   -2.8420    2.4001    0.0023 C   0  0  0

+    2.8486    0.0000   -0.0012 C   0  0  0

+    2.8425   -2.3999   -0.0011 C   0  0  0

+    2.8422    2.4000   -0.0010 C   0  0  0

+    3.5365   -1.2261   -0.0014 C   0  0  0

+    3.5363    1.2262   -0.0015 C   0  0  0

+   -0.9432   -3.3315    0.0000 H   0  0  0

+   -0.9418    3.3310    0.0000 H   0  0  0

+   -4.5846   -1.2374    0.0000 H   0  0  0

+   -4.5843    1.2385    0.0000 H   0  0  0

+    0.9426   -3.3314    0.0000 H   0  0  0

+   -3.3672   -3.3072    0.0000 H   0  0  0

+    0.9420    3.3310    0.0000 H   0  0  0

+   -3.3664    3.3077    0.0000 H   0  0  0

+    3.3671   -3.3074    0.0000 H   0  0  0

+    3.3667    3.3076    0.0000 H   0  0  0

+    4.5846   -1.2380    0.0000 H   0  0  0

+    4.5844    1.2382    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

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+  8 15  1  0

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+ 14 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112-56-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+   -0.6315   -1.9201   -0.1644 C   0  0  0

+   -2.0758   -1.7579    0.3136 C   0  0  0

+    0.1502   -0.8171    0.2986 O   0  0  0

+   -2.6153   -0.5406   -0.2052 O   0  0  0

+    1.4813   -1.0254   -0.1776 C   0  0  0

+   -3.9584   -0.4469    0.2738 C   0  0  0

+    2.3749    0.1269    0.2858 C   0  0  0

+   -4.5973    0.8415   -0.2483 C   0  0  0

+    4.0609   -0.1370   -0.3174 S   0  0  0

+   -6.0353    0.9418    0.2645 C   0  0  0

+    5.3588    1.0639    0.0692 C   0  0  0

+   -6.6743    2.2303   -0.2576 C   0  0  0

+    6.1733    1.8177    0.3119 N   0  0  0

+   -0.9297   -2.9567    0.0000 H   0  0  0

+    0.3405   -2.3876    0.0000 H   0  0  0

+   -3.1233   -2.0152    0.0000 H   0  0  0

+   -2.0063   -2.8343    0.0000 H   0  0  0

+    1.1386   -2.0481    0.0000 H   0  0  0

+    2.4323   -1.5344    0.0000 H   0  0  0

+   -4.9939   -0.7488    0.0000 H   0  0  0

+   -3.8432   -1.5194    0.0000 H   0  0  0

+    2.7177    1.1496    0.0000 H   0  0  0

+    1.4239    0.6360    0.0000 H   0  0  0

+   -3.5618    1.1434    0.0000 H   0  0  0

+   -4.7125    1.9140    0.0000 H   0  0  0

+   -7.0708    0.6399    0.0000 H   0  0  0

+   -5.9201   -0.1307    0.0000 H   0  0  0

+   -5.7080    2.7095    0.0000 H   0  0  0

+   -7.1535    3.1966    0.0000 H   0  0  0

+   -7.6406    1.7511    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

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+  5  7  1  0

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+  8 10  1  0

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+ 10 12  1  0

+ 11 13  3  0

+  1 14  1  0

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+  8 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95896-78-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.4261   -0.5489   -0.0015 C   0  0  0

+   -1.0002   -0.2331   -0.0006 C   0  0  0

+    1.3467    0.5024   -0.0012 C   0  0  0

+    1.1295   -1.7041    0.0027 N   0  0  0

+   -1.3961    1.1278    0.0006 C   0  0  0

+   -1.9250   -1.1918   -0.0012 N   0  0  0

+    0.9061    1.8282   -0.0001 C   0  0  0

+    2.5999   -0.0854   -0.0018 N   0  0  0

+    2.4134   -1.4362   -0.0002 C   0  0  0

+   -0.4151    2.1376    0.0013 C   0  0  0

+   -2.6981    1.4323    0.0015 N   0  0  0

+   -3.2002   -0.8680   -0.0008 C   0  0  0

+    1.9222    2.9410    0.0002 C   0  0  0

+    3.8873    0.6137   -0.0018 C   0  0  0

+    3.4217   -2.3778    0.0026 N   0  0  0

+   -3.5931    0.4694    0.0013 C   0  0  0

+   -4.2459   -1.9531   -0.0015 C   0  0  0

+   -0.7069    3.1339    0.0000 H   0  0  0

+    2.6888    2.2410    0.0000 H   0  0  0

+    2.6222    3.7076    0.0000 H   0  0  0

+    1.1556    3.6410    0.0000 H   0  0  0

+    4.3827   -0.2986    0.0000 H   0  0  0

+    4.7996    1.1091    0.0000 H   0  0  0

+    3.3919    1.5260    0.0000 H   0  0  0

+    3.1874   -3.3892    0.0000 H   0  0  0

+    4.4147   -2.0750    0.0000 H   0  0  0

+   -4.6035    0.7077    0.0000 H   0  0  0

+   -4.9934   -1.2327    0.0000 H   0  0  0

+   -4.9663   -2.7006    0.0000 H   0  0  0

+   -3.4984   -2.6735    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+ 15 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17796-82-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+   -2.1547    0.6396   -0.3457 C   0  0  0

+   -2.2847   -0.5256    0.4372 C   0  0  0

+   -0.8341    0.5403   -1.0023 C   0  0  0

+   -3.1780    1.5730   -0.3669 C   0  0  0

+   -1.0387   -1.2933    0.2297 C   0  0  0

+   -3.4330   -0.7285    1.1850 C   0  0  0

+   -0.2494   -0.6086   -0.6176 N   0  0  0

+   -0.3568    1.3588   -1.7619 O   0  0  0

+   -4.3237    1.3542    0.3828 C   0  0  0

+   -0.7721   -2.3631    0.7389 O   0  0  0

+   -4.4470    0.2168    1.1579 C   0  0  0

+    1.2451   -1.1137   -1.1212 S   0  0  0

+    2.2810   -0.3642    0.1655 C   0  0  0

+    3.7489   -0.7054   -0.0986 C   0  0  0

+    2.0991    1.1548    0.1462 C   0  0  0

+    4.6227   -0.0733    0.9866 C   0  0  0

+    2.9729    1.7869    1.2315 C   0  0  0

+    4.4408    1.4457    0.9673 C   0  0  0

+   -2.9162    2.4996    0.0000 H   0  0  0

+   -3.7062   -1.6518    0.0000 H   0  0  0

+   -5.0315    2.0070    0.0000 H   0  0  0

+   -5.3494   -0.1190    0.0000 H   0  0  0

+    2.4713   -1.3081    0.0000 H   0  0  0

+    3.3153   -1.5652    0.0000 H   0  0  0

+    4.4817   -1.3300    0.0000 H   0  0  0

+    1.6740    2.0188    0.0000 H   0  0  0

+    1.1759    0.8811    0.0000 H   0  0  0

+    5.0478   -0.9373    0.0000 H   0  0  0

+    5.5459    0.2004    0.0000 H   0  0  0

+    3.4065    2.6467    0.0000 H   0  0  0

+    2.2401    2.4115    0.0000 H   0  0  0

+    5.4037    1.4489    0.0000 H   0  0  0

+    4.5489    2.4025    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+ 16 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3058-37-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  7                          1 V2000

+   -3.7710   -0.4442   -0.3769 N   0  0  0

+   -4.5824    0.2370    0.3591 N   0  0  0

+   -2.5290   -0.9699    0.1952 C   0  0  0

+   -5.6150    0.6741   -0.1165 O   0  0  0

+    6.0677    0.0963   -0.0059 K   0  3  0

+   -2.8568   -1.7444    0.0000 H   0  0  0

+   -1.7545   -1.2977    0.0000 H   0  0  0

+   -2.2012   -0.1954    0.0000 H   0  0  0

+   -6.3894    1.0019    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  3  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+137-05-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.7835   -0.6134   -0.0014 C   0  0  0

+   -0.6652   -0.3299   -0.0008 C   0  0  0

+    1.7243    0.4661   -0.0007 C   0  0  0

+    1.2205   -1.8879    0.0028 C   0  0  0

+   -1.1022    0.9446    0.0006 O   0  0  0

+   -1.4634   -1.2457   -0.0014 O   0  0  0

+    2.4707    1.3225   -0.0001 N   0  0  0

+   -2.5272    1.2235    0.0013 C   0  0  0

+    0.5566   -2.6497    0.0000 H   0  0  0

+    2.2122   -2.0820    0.0000 H   0  0  0

+   -2.3331    2.2152    0.0000 H   0  0  0

+   -3.5189    1.4176    0.0000 H   0  0  0

+   -2.7213    0.2318    0.0000 H   0  0  0

+  1  2  1  0

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+  4  9  1  0

+  4 10  1  0

+  8 11  1  0

+  8 12  1  0

+  8 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+28911-01-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 38                          1 V2000

+    1.2909   -0.8654   -0.1433 C   0  0  0

+    0.0131   -0.4896   -0.5627 C   0  0  0

+    2.3610    0.0300   -0.1481 N   0  0  0

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+   -0.3279    0.8824   -0.9553 C   0  0  0

+   -1.0021   -1.4574   -0.5952 C   0  0  0

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+    1.6722    1.3252   -2.2255 C   0  0  0

+    3.7115    1.5754   -0.7646 N   0  0  0

+    4.1831    1.0565    0.3157 N   0  0  0

+    3.5709   -0.7307    1.9769 C   0  0  0

+   -1.8549    1.5757    0.8904 C   0  0  0

+   -2.6468    1.6882   -1.3867 C   0  0  0

+   -2.0184   -3.9338   -0.2385 Cl  0  0  0

+   -3.0754    2.0493    1.3307 C   0  0  0

+   -0.5990    1.2125    2.0326 Cl  0  0  0

+   -3.8614    2.1607   -0.9337 C   0  0  0

+   -4.0767    2.3385    0.4214 C   0  0  0

+    2.4541   -2.4822    0.0000 H   0  0  0

+   -1.9349   -1.1603    0.0000 H   0  0  0

+    0.7411   -4.0589    0.0000 H   0  0  0

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+ 18 32  1  0

+ 20 33  1  0

+ 22 34  1  0

+ 23 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2746-81-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 76 79                          1 V2000

+    3.7077    1.0059    0.0698 C   0  0  0

+    4.0148   -0.2448   -0.4657 N   0  0  0

+    4.1586    1.3915    1.3262 C   0  0  0

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+    5.1620   -0.9571   -0.1167 C   0  0  0

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+    5.7752   -0.7913    1.1189 C   0  0  0

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+   -4.6421   -3.3860    1.0000 C   0  0  0

+   -5.3122   -2.4203    0.1475 O   0  0  0

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+   -6.3290   -1.4969    1.8786 O   0  0  0

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+ 38 75  1  0

+ 38 76  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+18463-85-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+   -3.6760    0.5389   -0.0027 C   0  0  0

+   -4.1249   -0.8038   -0.0023 C   0  0  0

+   -2.3474    0.8726   -0.0020 C   0  0  0

+   -5.2045    1.4421    0.0029 S   0  0  0

+   -3.1273   -1.8076   -0.0016 C   0  0  0

+   -5.4653   -0.9435   -0.0028 N   0  0  0

+   -1.3873   -0.1443   -0.0008 C   0  0  0

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+   -1.8108   -1.4822   -0.0012 C   0  0  0

+   -0.0566    0.1604   -0.0005 N   0  0  0

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+    3.1054   -1.5035    0.0020 C   0  0  0

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+ 20 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+86-50-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -3.3833    0.4464   -0.1528 C   0  0  0

+   -3.8449   -0.8458    0.1797 C   0  0  0

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+   -4.2729    1.5189   -0.1851 C   0  0  0

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+   -6.0620    0.0368    0.4258 C   0  0  0

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+    1.1654   -0.0147    0.8545 S   0  0  0

+    3.1468    0.0738    0.1057 P   0  0  0

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+    3.4459   -1.3712   -1.0323 S   0  0  0

+    2.9155    2.5046    0.1507 C   0  0  0

+    5.4891   -0.1385    0.7635 C   0  0  0

+   -3.9141    2.4702    0.0000 H   0  0  0

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+ 19 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92134-93-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.5014   -0.4175   -0.4600 C   0  0  0

+   -0.8930   -0.1243   -0.0773 N   0  0  0

+    1.3745    1.1659   -0.1040 S   0  0  0

+    1.0569   -1.5205    0.4432 C   0  0  0

+   -1.1259    1.1714    0.5543 C   0  0  0

+   -1.8500   -0.9631   -0.2887 N   0  0  0

+   -0.1277    2.2378    0.0147 C   0  0  0

+    2.4075   -1.8045    0.0726 O   0  0  0

+   -2.9885   -0.6839    0.0419 O   0  0  0

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+  1  2  1  0

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+  5 13  1  0

+  5 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+606-31-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.0765   -0.1467   -0.0099 C   0  0  0

+   -1.3345    0.4628    0.0284 C   0  0  0

+    1.0761    0.6455   -0.0254 C   0  0  0

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+    2.6961   -0.7539   -0.9713 O   0  5  0

+   -0.8221   -2.1973    0.0000 H   0  0  0

+   -2.3614    2.2916    0.0000 H   0  0  0

+    1.8172    2.6073    0.0000 H   0  0  0

+   -0.3628    3.6482    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  8 14  1  0

+  7 10  1  0

+  4 15  1  0

+  5 16  1  0

+  7 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+54755-20-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -0.0860   -0.0150    0.0007 C   0  0  0

+   -1.0438    1.0296   -0.0233 C   0  0  0

+    1.2820    0.3038   -0.0329 C   0  0  0

+   -0.5231   -1.3493    0.0635 C   0  0  0

+   -2.4122    0.7104    0.0102 C   0  0  0

+   -0.6067    2.3637   -0.0807 C   0  0  0

+    1.6684    1.6079   -0.0879 C   0  0  0

+    2.2976   -0.7728   -0.0081 N   0  3  0

+   -1.8562   -1.6201    0.1003 C   0  0  0

+   -2.7983   -0.5934    0.0652 C   0  0  0

+    0.7269    2.6347   -0.1124 C   0  0  0

+    3.2534   -0.6911    0.7425 O   0  0  0

+    2.1775   -1.7402   -0.7382 O   0  5  0

+   -4.2664   -0.9317    0.1011 C   0  0  0

+    0.1717   -2.1299    0.0000 H   0  0  0

+   -3.1292    1.4708    0.0000 H   0  0  0

+   -1.3015    3.1443    0.0000 H   0  0  0

+    2.6867    1.8431    0.0000 H   0  0  0

+   -2.1790   -2.6141    0.0000 H   0  0  0

+    1.0498    3.6286    0.0000 H   0  0  0

+   -4.5011    0.0867    0.0000 H   0  0  0

+   -5.2848   -1.1664    0.0000 H   0  0  0

+   -4.0317   -1.9501    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

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+  7 11  2  0

+  9 10  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 14 21  1  0

+ 14 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+66-56-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.5014   -0.1185   -0.0024 C   0  0  0

+   -0.5087    0.8242   -0.0004 C   0  0  0

+    1.8277    0.2878   -0.0021 C   0  0  0

+    0.1685   -1.5607    0.0014 N   0  3  0

+   -1.9241    0.3914   -0.0007 N   0  3  0

+   -0.1984    2.1714    0.0014 C   0  0  0

+    2.1364    1.6406    0.0001 C   0  0  0

+    2.8230   -0.6375   -0.0036 O   0  0  0

+    0.0278   -2.1560   -1.0518 O   0  0  0

+    0.0354   -2.1523    1.0578 O   0  5  0

+   -2.8150    1.2220    0.0011 O   0  0  0

+   -2.1980   -0.7954   -0.0027 O   0  5  0

+    1.1230    2.5790    0.0016 C   0  0  0

+   -0.9573    2.8770    0.0000 H   0  0  0

+    3.1264    1.9466    0.0000 H   0  0  0

+    3.5819   -1.3431    0.0000 H   0  0  0

+    1.3531    3.5894    0.0000 H   0  0  0

+  1  2  1  0

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+  6 13  1  0

+  7 13  2  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 13 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+118244-44-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 92 95                          1 V2000

+   -4.4266    0.4892   -1.0107 C   0  0  1

+   -3.7159    1.7749   -0.6301 C   0  0  1

+   -4.8423   -0.2103    0.2934 C   0  0  1

+   -5.6715    0.8087   -1.8405 C   0  0  0

+   -2.4202    1.3711    0.1234 C   0  0  1

+   -3.1539    2.5933   -1.7974 C   0  0  0

+   -5.5156   -1.5426   -0.0487 C   0  0  2

+   -3.6426   -0.4694    1.1998 C   0  0  2

+   -6.3594   -0.4947   -2.2580 C   0  0  0

+   -1.6127    2.6647    0.1491 C   0  0  2

+   -2.8453    0.8165    1.4694 C   0  0  0

+   -1.6668    0.3021   -0.6707 C   0  0  0

+   -2.0389    3.4387   -1.1234 C   0  0  0

+   -6.6459   -1.2997   -1.0042 C   0  0  0

+   -5.9206   -2.2614    1.1926 C   0  0  0

+   -4.4819   -2.4182   -0.7597 C   0  0  0

+   -2.7884   -1.4411    0.5933 O   0  0  0

+   -0.1374    2.3604    0.1056 C   0  0  0

+   -1.9271    3.4215    1.3197 O   0  0  0

+   -7.8773   -1.7449   -0.7963 C   0  0  0

+   -7.1443   -2.7095    1.4241 C   0  0  0

+    0.5208    1.6545    1.2630 C   0  0  0

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+   -8.2040   -2.4999    0.4233 C   0  0  0

+    1.9345    1.4788    0.9821 O   0  0  0

+   -9.3242   -2.9406    0.6011 O   0  0  0

+    2.7296    0.8672    1.8824 C   0  0  0

+    4.1604    0.6894    1.5981 C   0  0  0

+    2.2633    0.4628    2.9294 O   0  0  0

+    4.8185    1.6084    0.8958 C   0  0  0

+    5.9932    1.2059    0.0419 C   0  0  0

+    4.3890    3.0517    0.9543 C   0  0  0

+    5.5041    0.8511   -1.3637 C   0  0  0

+    6.6789    0.4485   -2.2175 C   0  0  0

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+   -4.1144   -1.2725    0.0000 H   0  0  0

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+   -7.2825   -0.6189    0.0000 H   0  0  0

+   -3.2304    1.6646    0.0000 H   0  0  0

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+    7.9318   -3.0942    0.0000 H   0  0  0

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+ 42 91  1  0

+ 42 92  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+20426-12-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    1.6600    1.0029   -0.0036 C   0  0  0

+    0.3740    0.4067   -0.0034 C   0  0  0

+    1.7687    2.2156    0.0000 O   0  0  0

+    2.8699    0.1518   -0.0021 C   0  0  0

+   -0.7324    1.1849    0.0008 C   0  0  0

+    4.1377    0.7357   -0.0023 C   0  0  0

+    2.7487   -1.2391    0.0054 C   0  0  0

+   -2.0648    0.5671    0.0010 C   0  0  0

+    5.2620   -0.0638   -0.0009 C   0  0  0

+    3.8808   -2.0269    0.0067 C   0  0  0

+   -3.2118    1.3704    0.0053 C   0  0  0

+   -2.1928   -0.8277   -0.0089 C   0  0  0

+    5.1349   -1.4415    0.0007 C   0  0  0

+   -4.4582    0.7862    0.0056 C   0  0  0

+   -3.4436   -1.4013   -0.0086 C   0  0  0

+   -4.5795   -0.5988    0.0015 C   0  0  0

+   -5.8107   -1.1697    0.0022 O   0  0  0

+    0.2811   -0.6295    0.0000 H   0  0  0

+   -0.6395    2.2211    0.0000 H   0  0  0

+    4.2346    1.7715    0.0000 H   0  0  0

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+    3.7918   -3.0635    0.0000 H   0  0  0

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+   -1.3438   -1.4289    0.0000 H   0  0  0

+    5.9858   -2.0401    0.0000 H   0  0  0

+   -5.3110    1.3821    0.0000 H   0  0  0

+   -3.5397   -2.4372    0.0000 H   0  0  0

+   -6.7545   -1.6073    0.0000 H   0  0  0

+  2  1  1  0

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+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+31335-69-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.2480    0.0726   -0.0010 C   0  0  0

+   -1.1420    0.2331   -0.0003 N   0  0  0

+    1.0770    1.1865    0.0002 C   0  0  0

+    0.8014   -1.2013    0.0027 C   0  0  0

+   -1.9454   -0.8490   -0.0015 C   0  0  0

+   -1.7046    1.5326    0.0017 O   0  0  0

+    2.4488    1.0246   -0.0006 C   0  0  0

+    2.1736   -1.3564    0.0019 C   0  0  0

+   -3.1502   -0.7099   -0.0008 O   0  0  0

+    2.9966   -0.2449   -0.0026 C   0  0  0

+    0.6667    2.1390    0.0000 H   0  0  0

+    0.1847   -2.0352    0.0000 H   0  0  0

+   -1.5333   -1.8007    0.0000 H   0  0  0

+   -2.1167    2.4844    0.0000 H   0  0  0

+    3.0685    1.8562    0.0000 H   0  0  0

+    2.5874   -2.3074    0.0000 H   0  0  0

+    4.0269   -0.3639    0.0000 H   0  0  0

+  1  2  1  0

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+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+577-33-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.7817    0.4844   -0.0039 C   0  0  0

+   -0.4838   -0.9508   -0.0019 C   0  0  0

+    0.2545    1.4177   -0.0030 C   0  0  0

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+    0.8444   -1.3922   -0.0001 C   0  0  0

+   -1.5530   -1.8696   -0.0024 C   0  0  0

+    1.5780    0.9807   -0.0002 C   0  0  0

+   -3.1301   -0.0521    0.0040 C   0  0  0

+   -2.4465    2.2214   -0.0030 O   0  0  0

+    1.8820   -0.4536   -0.0001 C   0  0  0

+    1.1236   -2.7200    0.0013 O   0  0  0

+   -2.8336   -1.4174   -0.0047 C   0  0  0

+    2.6489    1.9006    0.0006 C   0  0  0

+   -4.4305    0.3469    0.0069 O   0  0  0

+    3.2317   -0.8609    0.0014 C   0  0  0

+    3.9264    1.4412    0.0032 C   0  0  0

+    4.2147    0.0762    0.0009 C   0  0  0

+    0.0393    2.4417    0.0000 H   0  0  0

+   -1.3603   -2.8980    0.0000 H   0  0  0

+   -2.6873    3.2396    0.0000 H   0  0  0

+    1.3389   -3.7439    0.0000 H   0  0  0

+   -3.6184   -2.1094    0.0000 H   0  0  0

+    2.4593    2.9296    0.0000 H   0  0  0

+   -5.4308    0.6538    0.0000 H   0  0  0

+    3.4745   -1.8787    0.0000 H   0  0  0

+    4.7152    2.1287    0.0000 H   0  0  0

+    5.2141   -0.2336    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-73-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    0.9602    0.2025   -0.0033 C   0  0  0

+   -0.2054   -0.5399   -0.0028 C   0  0  0

+    0.9003    1.5838   -0.0010 C   0  0  0

+    2.2728   -0.4811   -0.0001 N   0  3  0

+   -1.4326    0.0994    0.0000 C   0  0  0

+   -0.3253    2.2230    0.0018 C   0  0  0

+    3.3002    0.1731   -0.0005 O   0  0  0

+    2.3257   -1.6980    0.0030 O   0  5  0

+   -1.4919    1.4814    0.0023 C   0  0  0

+   -2.8972   -0.8326    0.0000 Cl  0  0  0

+   -0.1604   -1.5758    0.0000 H   0  0  0

+    1.7751    2.1404    0.0000 H   0  0  0

+   -0.3696    3.2589    0.0000 H   0  0  0

+   -2.4112    1.9610    0.0000 H   0  0  0

+  1  2  2  0

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+  6  9  1  0

+  2 11  1  0

+  3 12  1  0

+  6 13  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+93673-39-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 37                          1 V2000

+   -2.3884   -0.1192   -0.0031 C   0  0  0

+   -1.5385   -1.2250   -0.0056 C   0  0  0

+   -1.9707    1.2161   -0.0020 C   0  0  0

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+   -2.4044   -2.3990   -0.0075 C   0  0  0

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+   -4.6886    0.4826    0.0089 C   0  0  0

+    0.2936    0.3930   -0.0035 C   0  0  0

+    0.7828   -2.0094   -0.0039 C   0  0  0

+   -4.2872    1.8156    0.0038 C   0  0  0

+    1.7440    0.6426   -0.0020 C   0  0  0

+    2.1126   -1.7747    0.0010 C   0  0  0

+    2.6267   -0.4583    0.0013 C   0  0  0

+    2.2519    1.9416   -0.0042 C   0  0  0

+    4.0146   -0.2267    0.0041 C   0  0  0

+    3.6142    2.1452   -0.0034 C   0  0  0

+    4.4906    1.0692    0.0022 C   0  0  0

+    4.8810   -1.2720    0.0082 O   0  0  0

+   -2.0799   -3.3969    0.0000 H   0  0  0

+   -0.2328    2.4549    0.0000 H   0  0  0

+   -2.7190    3.2212    0.0000 H   0  0  0

+   -4.5439   -2.6161    0.0000 H   0  0  0

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+ 20 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146-22-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -0.0357    0.5618   -0.0690 C   0  0  0

+   -1.2677   -0.1735   -0.3950 C   0  0  0

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+   -2.3040    0.3401   -0.9572 N   0  0  0

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+    2.3762    0.5410    0.0006 C   0  0  0

+   -1.3048   -2.0131    1.2867 C   0  0  0

+   -1.3857   -2.5738   -1.0583 C   0  0  0

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+    2.3726    1.8333    0.4982 C   0  0  0

+   -2.2737    2.5905   -0.0859 C   0  0  0

+    3.6597   -0.1600   -0.2281 N   0  3  0

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+   -3.2119    3.2974    0.2158 O   0  0  0

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+   -1.4141   -4.3038    0.5972 C   0  0  0

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+ 17 31  1  0

+ 21 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+868-18-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 15                          1 V2000

+   -3.5375   -0.4794   -0.6055 C   0  0  2

+   -4.4459   -0.0621    0.5528 C   0  0  2

+   -2.3663   -1.2614   -0.0688 C   0  0  0

+   -3.0622    0.6862   -1.2819 O   0  0  0

+   -5.6170    0.7198    0.0161 C   0  0  0

+   -3.7085    0.7519    1.4669 O   0  0  0

+   -2.5558   -2.3010    0.5476 O   0  0  0

+   -1.2260   -0.8565   -0.2495 O   0  0  0

+   -5.8036    1.8716    0.3838 O   0  0  0

+   -6.3812    0.2027   -0.7874 O   0  0  0

+    7.7638   -0.1544    0.0014 Na  0  3  0

+   16.4013    0.4732   -0.0016 Na  0  3  0

+   -3.9645   -1.2433    0.0000 H   0  0  0

+   -4.8728   -0.8260    0.0000 H   0  0  0

+   -2.7318    1.4965    0.0000 H   0  0  0

+   -3.1210    1.4005    0.0000 H   0  0  0

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+  8 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1622-62-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 37                          1 V2000

+    0.0381    0.4995    0.2935 C   0  0  0

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+ 23 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6459-94-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 86 89                          1 V2000

+   -9.6330    1.4739   -0.3143 C   0  0  0

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+ 22 86  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5466-84-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.6373    0.5222    0.0031 C   0  0  0

+   -1.0569   -0.8240    0.0011 C   0  0  0

+    0.7163    0.8221    0.0028 C   0  0  0

+   -1.8722    1.3320   -0.0007 C   0  0  0

+   -2.5332   -0.7886    0.0021 C   0  0  0

+   -0.1133   -1.8398   -0.0007 C   0  0  0

+    1.6474   -0.2042    0.0005 C   0  0  0

+   -2.9317    0.4989   -0.0046 O   0  0  0

+   -1.9243    2.5449   -0.0004 O   0  0  0

+   -3.2653   -1.7571    0.0010 O   0  0  0

+    1.2359   -1.5242   -0.0007 C   0  0  0

+    3.0927    0.1150   -0.0003 N   0  3  0

+    3.9148   -0.7837   -0.0023 O   0  0  0

+    3.4600    1.2763    0.0009 O   0  5  0

+    1.0313    1.8124    0.0000 H   0  0  0

+   -0.4167   -2.8338    0.0000 H   0  0  0

+    1.9437   -2.2852    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+  5  8  1  0

+  7 11  1  0

+  3 15  1  0

+  6 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3680-02-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.3683   -0.0045   -0.0645 S   0  0  0

+   -1.1716   -0.2646    0.7513 C   0  0  0

+    1.2138    1.1814    1.0169 C   0  0  0

+    0.9749   -1.2884   -0.0092 O   0  0  0

+   -0.0229    0.5935   -1.2928 O   0  0  0

+   -2.2938    0.0210    0.1387 C   0  0  0

+   -1.2152   -1.3287    0.0000 H   0  0  0

+    2.0810    0.5631    0.0000 H   0  0  0

+    1.8321    2.0486    0.0000 H   0  0  0

+    0.3466    1.7997    0.0000 H   0  0  0

+   -2.5824    1.0461    0.0000 H   0  0  0

+   -3.0373   -0.7415    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  2  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  6 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108-11-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    1.2772    0.0574   -0.2254 C   0  0  0

+    0.0579   -0.4059    0.5744 C   0  0  0

+    2.0491    1.1032    0.5816 C   0  0  0

+    2.1859   -1.1403   -0.5094 C   0  0  0

+   -1.2039   -0.2334   -0.2736 C   0  0  0

+   -2.3811   -0.9244    0.4174 C   0  0  0

+   -1.4901    1.1585   -0.4240 O   0  0  0

+    0.6722    0.8549    0.0000 H   0  0  0

+   -0.4160   -1.2876    0.0000 H   0  0  0

+    0.7182   -1.1582    0.0000 H   0  0  0

+    2.8545    0.5087    0.0000 H   0  0  0

+    2.6436    1.9086    0.0000 H   0  0  0

+    1.2437    1.6977    0.0000 H   0  0  0

+    1.3884   -1.7453    0.0000 H   0  0  0

+    2.7909   -1.9378    0.0000 H   0  0  0

+    2.9834   -0.5353    0.0000 H   0  0  0

+   -1.0075   -1.2150    0.0000 H   0  0  0

+   -2.8878   -0.0611    0.0000 H   0  0  0

+   -3.2444   -1.4311    0.0000 H   0  0  0

+   -1.8744   -1.7877    0.0000 H   0  0  0

+   -1.6917    2.1390    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  5  6  1  0

+  5  7  1  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+139953-78-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+    3.6945    0.5541   -0.0006 C   0  0  0

+    3.2520   -0.7674    0.0010 C   0  0  0

+    5.1637    0.4995   -0.0014 C   0  0  0

+    2.8089    1.5633    0.0037 N   0  0  0

+    4.3483   -1.6028    0.0012 N   0  0  0

+    1.8576   -1.0128    0.0016 C   0  0  0

+    5.5108   -0.8623   -0.0002 C   0  0  0

+    6.1624    1.4739   -0.0030 C   0  0  0

+    1.5414    1.3468    0.0094 N   0  0  0

+    1.0205    0.0481    0.0006 N   0  0  0

+    1.4230   -2.1524    0.0025 O   0  0  0

+    6.8572   -1.2202   -0.0009 C   0  0  0

+    7.4770    1.1007   -0.0033 C   0  0  0

+   -0.3661   -0.1520    0.0006 N   0  0  0

+    7.8269   -0.2424   -0.0029 C   0  0  0

+   -1.1700    0.8692   -0.0003 C   0  0  0

+   -2.6281    0.6588   -0.0003 C   0  0  0

+   -3.4934    1.7576   -0.0013 C   0  0  0

+   -3.1475   -0.6399   -0.0050 C   0  0  0

+   -4.8553    1.5576   -0.0012 C   0  0  0

+   -4.4989   -0.8374   -0.0049 C   0  0  0

+   -5.3682    0.2573   -0.0001 C   0  0  0

+   -6.8284    0.0400    0.0000 C   0  0  0

+   -7.3231   -1.2133    0.0011 O   0  0  0

+   -7.5841    0.9912   -0.0009 O   0  0  0

+   -8.7592   -1.4270    0.0012 C   0  0  0

+    4.3044   -2.6467    0.0000 H   0  0  0

+    5.9057    2.4867    0.0000 H   0  0  0

+    7.1307   -2.2286    0.0000 H   0  0  0

+    8.2238    1.8315    0.0000 H   0  0  0

+    8.8358   -0.5142    0.0000 H   0  0  0

+   -0.7821    1.8394    0.0000 H   0  0  0

+   -3.1068    2.7283    0.0000 H   0  0  0

+   -2.5005   -1.4604    0.0000 H   0  0  0

+   -5.5045    2.3763    0.0000 H   0  0  0

+   -4.8838   -1.8088    0.0000 H   0  0  0

+   -8.9130   -0.3935    0.0000 H   0  0  0

+   -9.7927   -1.5808    0.0000 H   0  0  0

+   -8.6054   -2.4605    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  6 10  1  0

+  6 11  2  0

+  7 12  1  0

+  8 13  2  0

+ 10 14  1  0

+ 12 15  2  0

+ 14 16  2  0

+ 16 17  1  0

+ 17 18  2  0

+ 17 19  1  0

+ 18 20  1  0

+ 19 21  2  0

+ 20 22  2  0

+ 22 23  1  0

+ 23 24  1  0

+ 23 25  2  0

+ 24 26  1  0

+  5  7  1  0

+  9 10  1  0

+ 13 15  1  0

+ 21 22  1  0

+  5 27  1  0

+  8 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 26 37  1  0

+ 26 38  1  0

+ 26 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104-55-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.5631   -0.3557   -0.0029 C   0  0  0

+   -1.6090   -1.2856   -0.0011 C   0  0  0

+   -0.8540    1.0129   -0.0021 C   0  0  0

+    0.8338   -0.8144    0.0005 C   0  0  0

+   -2.9158   -0.8473    0.0015 C   0  0  0

+   -2.1667    1.4348    0.0005 C   0  0  0

+    1.8425    0.0882   -0.0012 C   0  0  0

+   -3.1952    0.5087    0.0023 C   0  0  0

+    3.1823   -0.3518    0.0020 C   0  0  0

+    4.0873    0.4580    0.0004 O   0  0  0

+   -1.4011   -2.3028    0.0000 H   0  0  0

+   -0.0836    1.7088    0.0000 H   0  0  0

+    1.0465   -1.8306    0.0000 H   0  0  0

+   -3.6927   -1.5359    0.0000 H   0  0  0

+   -2.3842    2.4500    0.0000 H   0  0  0

+    1.6298    1.1044    0.0000 H   0  0  0

+   -4.1816    0.8326    0.0000 H   0  0  0

+    3.3950   -1.3680    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  9 10  2  0

+  6  8  2  0

+  2 11  1  0

+  3 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+86803-19-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.9266   -0.5467   -0.0455 C   0  0  0

+   -2.1585    0.1313   -0.0533 C   0  0  0

+    0.2654    0.1669   -0.2632 C   0  0  0

+   -0.8938   -1.9900    0.1953 C   0  0  0

+   -2.1824    1.5264   -0.2806 C   0  0  0

+   -3.3604   -0.5790    0.1642 C   0  0  0

+    1.5286   -0.5684   -0.2487 C   0  0  0

+    0.2164    1.5556   -0.4870 C   0  0  0

+    0.3195   -2.6577    0.2025 C   0  0  0

+   -2.1555   -2.6952    0.4236 C   0  0  0

+   -0.9685    2.2163   -0.4967 C   0  0  0

+   -3.4150    2.1911   -0.2861 C   0  0  0

+   -3.3253   -2.0205    0.3983 C   0  0  0

+   -4.5684    0.1208    0.1509 C   0  0  0

+    1.5224   -1.9670   -0.0181 C   0  0  0

+    2.7451    0.0919   -0.4608 C   0  0  0

+   -4.5806    1.4862   -0.0721 C   0  0  0

+    2.7484   -2.6617   -0.0081 C   0  0  0

+    3.9116   -0.6131   -0.4440 C   0  0  0

+    2.7646    1.5784   -0.7074 C   0  0  0

+    3.9111   -1.9874   -0.2179 C   0  0  0

+    2.9142    2.4467    0.8656 Cl  0  0  0

+    1.1074    2.1003    0.0000 H   0  0  0

+    0.3290   -3.7020    0.0000 H   0  0  0

+   -2.1625   -3.7395    0.0000 H   0  0  0

+   -0.9728    3.2606    0.0000 H   0  0  0

+   -3.4408    3.2351    0.0000 H   0  0  0

+   -4.2232   -2.5538    0.0000 H   0  0  0

+   -5.4709   -0.4047    0.0000 H   0  0  0

+   -5.4926    1.9951    0.0000 H   0  0  0

+    2.7536   -3.7060    0.0000 H   0  0  0

+    4.8213   -0.1002    0.0000 H   0  0  0

+    1.9280    2.2035    0.0000 H   0  0  0

+    1.8279    1.1167    0.0000 H   0  0  0

+    4.8159   -2.5088    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+  7 16  1  0

+ 12 17  2  0

+ 15 18  1  0

+ 16 19  2  0

+ 16 20  1  0

+ 18 21  2  0

+ 20 22  1  0

+  8 11  2  0

+  9 15  1  0

+ 10 13  2  0

+ 14 17  1  0

+ 19 21  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+110-96-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+    2.4488   -0.0020   -0.3321 C   0  0  0

+    1.1786   -0.6992    0.1593 C   0  0  0

+    2.4701    1.4395    0.1803 C   0  0  0

+    3.6763   -0.7485    0.1941 C   0  0  0

+    0.0000    0.0176   -0.3459 N   0  0  0

+   -1.1786   -0.6992    0.1593 C   0  0  0

+   -2.4488   -0.0020   -0.3321 C   0  0  0

+   -3.6763   -0.7485    0.1941 C   0  0  0

+   -2.4701    1.4395    0.1803 C   0  0  0

+    3.3935    0.5200    0.0000 H   0  0  0

+    0.4664   -1.5103    0.0000 H   0  0  0

+    1.8540   -1.5411    0.0000 H   0  0  0

+    3.5494    1.4236    0.0000 H   0  0  0

+    2.4860    2.5188    0.0000 H   0  0  0

+    1.3908    1.4554    0.0000 H   0  0  0

+    3.1155   -1.6707    0.0000 H   0  0  0

+    4.5985   -1.3093    0.0000 H   0  0  0

+    4.2371    0.1737    0.0000 H   0  0  0

+    0.0000    1.0970    0.0000 H   0  0  0

+   -1.8540   -1.5411    0.0000 H   0  0  0

+   -0.4664   -1.5103    0.0000 H   0  0  0

+   -3.3935    0.5200    0.0000 H   0  0  0

+   -4.2371    0.1737    0.0000 H   0  0  0

+   -4.5985   -1.3093    0.0000 H   0  0  0

+   -3.1155   -1.6707    0.0000 H   0  0  0

+   -1.3908    1.4554    0.0000 H   0  0  0

+   -2.4860    2.5188    0.0000 H   0  0  0

+   -3.5494    1.4236    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  5  6  1  0

+  6  7  1  0

+  7  8  1  0

+  7  9  1  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  3 13  1  0

+  3 14  1  0

+  3 15  1  0

+  4 16  1  0

+  4 17  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+  8 24  1  0

+  8 25  1  0

+  9 26  1  0

+  9 27  1  0

+  9 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2052-07-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -0.7256   -1.7071    0.1217 Br  0  0  0

+   -1.2728    0.0993    0.0058 C   0  0  0

+   -0.3202    1.1142   -0.0710 C   0  0  0

+   -2.6174    0.4157   -0.0086 C   0  0  0

+    1.1256    0.7806   -0.0627 C   0  0  0

+   -0.7309    2.4430   -0.1561 C   0  0  0

+   -3.0184    1.7363   -0.0932 C   0  0  0

+    1.9523    1.2787    0.9421 C   0  0  0

+    1.6605   -0.0367   -1.0567 C   0  0  0

+   -2.0768    2.7476   -0.1639 C   0  0  0

+    3.2965    0.9648    0.9452 C   0  0  0

+    3.0058   -0.3440   -1.0439 C   0  0  0

+    3.8230    0.1576   -0.0467 C   0  0  0

+   -3.3257   -0.3392    0.0000 H   0  0  0

+   -0.0277    3.2027    0.0000 H   0  0  0

+   -4.0269    1.9697    0.0000 H   0  0  0

+    1.7910    2.3012    0.0000 H   0  0  0

+    1.0692   -0.8864    0.0000 H   0  0  0

+   -2.3820    3.7368    0.0000 H   0  0  0

+    3.8905    1.8126    0.0000 H   0  0  0

+    3.1738   -1.3655    0.0000 H   0  0  0

+    4.8330   -0.0695    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  2  0

+  8  5  2  0

+  9  5  1  0

+ 10  6  2  0

+ 11  8  1  0

+ 12  9  2  0

+ 13 11  2  0

+  7 10  1  0

+ 12 13  1  0

+  4 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+141-86-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.0001   -0.9348    0.0000 N   0  0  0

+   -1.1560   -0.2878   -0.0001 C   0  0  0

+    1.1561   -0.2876   -0.0001 C   0  0  0

+   -1.1911    1.1018    0.0001 C   0  0  0

+   -2.3461   -1.0058    0.0001 N   0  0  0

+    1.1911    1.1015    0.0001 C   0  0  0

+    2.3462   -1.0057    0.0001 N   0  0  0

+   -0.0001    1.8090   -0.0001 C   0  0  0

+   -2.1019    1.6051    0.0000 H   0  0  0

+   -3.2572   -0.5029    0.0000 H   0  0  0

+   -2.3261   -2.0462    0.0000 H   0  0  0

+    2.1019    1.6048    0.0000 H   0  0  0

+    2.3261   -2.0461    0.0000 H   0  0  0

+    3.2573   -0.5029    0.0000 H   0  0  0

+    0.0000    2.8496    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  4  8  2  0

+  6  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+37962-27-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -4.1403   -0.1207   -0.0042 C   0  0  0

+   -5.3264   -0.7723   -0.0057 O   0  0  0

+   -4.4463    1.3184    0.0045 C   0  0  0

+   -2.8832   -0.6964   -0.0046 C   0  0  0

+   -6.3230    0.1174    0.0012 C   0  0  0

+   -5.8097    1.4112    0.0076 C   0  0  0

+   -1.7931    0.0782   -0.0030 N   0  0  0

+   -7.7642   -0.2234    0.0019 N   0  3  0

+   -0.6202   -0.4590   -0.0034 N   0  0  0

+   -8.5996    0.6630    0.0085 O   0  0  0

+   -8.1711   -1.5796   -0.0050 O   0  5  0

+    0.4784    0.3216   -0.0017 C   0  0  0

+    1.7612   -0.2658   -0.0022 C   0  0  0

+    0.3640    1.5343    0.0002 O   0  0  0

+    2.8736    0.5245   -0.0004 C   0  0  0

+    4.1548   -0.0622   -0.0009 C   0  0  0

+    5.3328    0.5974    0.0006 O   0  0  0

+    4.4326   -1.4227    0.0030 C   0  0  0

+    6.3385   -0.2873   -0.0004 C   0  0  0

+    5.8253   -1.5434    0.0008 C   0  0  0

+    7.7796    0.0513    0.0007 N   0  3  0

+    8.6137   -0.8363   -0.0004 O   0  0  0

+    8.1884    1.4070    0.0031 O   0  5  0

+   -3.7751    2.0920    0.0000 H   0  0  0

+   -2.7869   -1.7160    0.0000 H   0  0  0

+   -6.3560    2.2775    0.0000 H   0  0  0

+   -0.5239   -1.4786    0.0000 H   0  0  0

+    1.8575   -1.2854    0.0000 H   0  0  0

+    2.7773    1.5441    0.0000 H   0  0  0

+    3.7512   -2.1873    0.0000 H   0  0  0

+    6.3591   -2.4175    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  2  0

+  8 11  1  0

+  9 12  1  0

+ 12 13  1  0

+ 12 14  2  0

+ 13 15  2  0

+ 15 16  1  0

+ 16 17  1  0

+ 16 18  2  0

+ 17 19  1  0

+ 18 20  1  0

+ 19 21  1  0

+ 21 22  2  0

+ 21 23  1  0

+  5  6  2  0

+ 19 20  2  0

+  3 24  1  0

+  4 25  1  0

+  6 26  1  0

+  9 27  1  0

+ 13 28  1  0

+ 15 29  1  0

+ 18 30  1  0

+ 20 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+771-29-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.2491    0.2401    0.1296 C   0  0  0

+   -1.1684   -0.7686   -0.0500 C   0  0  0

+    1.2291   -0.0224    0.2529 C   0  0  0

+   -0.6807    1.5581    0.2087 C   0  0  0

+   -0.7723   -2.2186   -0.1492 C   0  0  0

+   -2.5190   -0.4591   -0.1482 C   0  0  0

+    1.5729   -1.4152   -0.2711 C   0  0  0

+    1.9510    0.9591   -0.4938 O   0  0  0

+   -2.0224    1.8633    0.1126 C   0  0  0

+    0.6377   -2.4286    0.3992 C   0  0  0

+   -2.9455    0.8504   -0.0707 C   0  0  0

+    3.2416    1.1431    0.1833 O   0  0  0

+    2.2435   -0.2239    0.0000 H   0  0  0

+    0.0159    2.3225    0.0000 H   0  0  0

+   -1.7980   -2.3511    0.0000 H   0  0  0

+   -0.7823   -3.2528    0.0000 H   0  0  0

+   -3.2168   -1.2224    0.0000 H   0  0  0

+    2.1831   -2.2503    0.0000 H   0  0  0

+    2.5102   -0.9780    0.0000 H   0  0  0

+   -2.3320    2.8501    0.0000 H   0  0  0

+    0.2860   -3.4012    0.0000 H   0  0  0

+    1.5215   -2.9658    0.0000 H   0  0  0

+   -3.9566    1.0681    0.0000 H   0  0  0

+    4.2655    1.2891    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  1  0

+  7 10  1  0

+  9 11  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97919-22-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+   -2.6714    1.4095   -0.0356 C   0  0  0

+   -3.2669    0.1244   -0.0139 C   0  0  0

+   -1.3377    1.5213   -0.0789 N   0  0  0

+   -3.4923    2.5495   -0.0053 C   0  0  0

+   -2.4918   -0.9671   -0.0369 N   0  0  0

+   -4.6683    0.0160    0.0321 C   0  0  0

+   -0.5920    0.4331   -0.1009 C   0  0  0

+   -4.8453    2.4069    0.0443 C   0  0  0

+   -1.1877   -0.8407   -0.0793 C   0  0  0

+   -5.4325    1.1438    0.0552 C   0  0  0

+   -5.4213   -1.5479    0.0589 Cl  0  0  0

+    0.7894    0.5462   -0.1458 N   0  0  0

+    1.7356   -0.8070   -0.0189 S   0  0  0

+    3.4151   -0.2749    0.0070 C   0  0  0

+    1.4787   -1.3378    1.2739 O   0  0  0

+    1.5718   -1.5088   -1.2436 O   0  0  0

+    4.0589   -0.0811    1.2157 C   0  0  0

+    4.0882   -0.0574   -1.1810 C   0  0  0

+    5.3750    0.3358    1.2397 C   0  0  0

+    5.4048    0.3597   -1.1643 C   0  0  0

+    6.0526    0.5607    0.0478 C   0  0  0

+    7.3838    0.9830    0.0684 N   0  0  0

+   -3.0721    3.4883    0.0000 H   0  0  0

+   -5.4432    3.2438    0.0000 H   0  0  0

+   -0.5943   -1.6808    0.0000 H   0  0  0

+   -6.4578    1.0614    0.0000 H   0  0  0

+    1.2270    1.4771    0.0000 H   0  0  0

+    4.3625   -1.0639    0.0000 H   0  0  0

+    3.7747    0.9223    0.0000 H   0  0  0

+    5.6923   -0.6426    0.0000 H   0  0  0

+    5.0971    1.3412    0.0000 H   0  0  0

+    8.1434    0.2894    0.0000 H   0  0  0

+    7.6047    1.9876    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  6 11  1  0

+  7 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+ 13 15  2  0

+ 13 16  2  0

+ 14 17  1  0

+ 14 18  2  0

+ 17 19  2  0

+ 18 20  1  0

+ 19 21  1  0

+ 21 22  1  0

+  7  9  1  0

+  8 10  1  0

+ 20 21  2  0

+  4 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+ 20 31  1  0

+ 22 32  1  0

+ 22 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+58-55-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+   -0.9824    0.6813   -0.0021 C   0  0  0

+   -0.9769   -0.7084   -0.0020 C   0  0  0

+    0.3036    1.3806   -0.0010 C   0  0  0

+   -2.2767    1.0810    0.0021 N   0  0  0

+    0.2271   -1.3745   -0.0009 N   0  0  0

+   -2.2792   -1.0973   -0.0026 N   0  0  0

+    1.4367    0.6455    0.0001 N   0  0  0

+    0.3507    2.5970   -0.0014 O   0  0  0

+   -3.0464    0.0312    0.0047 C   0  0  0

+    1.3886   -0.6970    0.0006 C   0  0  0

+    0.2437   -2.8394   -0.0007 C   0  0  0

+    2.7363    1.3217    0.0007 C   0  0  0

+    2.4320   -1.3215    0.0023 O   0  0  0

+   -2.6203   -2.0561    0.0000 H   0  0  0

+   -4.0639    0.0493    0.0000 H   0  0  0

+   -0.7739   -2.8509    0.0000 H   0  0  0

+    0.2552   -3.8570    0.0000 H   0  0  0

+    1.2613   -2.8279    0.0000 H   0  0  0

+    3.2060    0.4189    0.0000 H   0  0  0

+    3.6391    1.7914    0.0000 H   0  0  0

+    2.2666    2.2245    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  7 12  1  0

+ 10 13  2  0

+  6  9  1  0

+  7 10  1  0

+  6 14  1  0

+  9 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+30747-87-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+   -0.5434   -0.0141   -0.0027 C   0  0  0

+   -0.6183   -1.4264   -0.0009 C   0  0  0

+    0.7497    0.5564   -0.0021 C   0  0  0

+   -1.8496    0.6183    0.0009 C   0  0  0

+    0.5115   -2.2166    0.0009 C   0  0  0

+   -2.3648   -1.7265   -0.0017 S   0  0  0

+    1.8517   -0.2402    0.0001 C   0  0  0

+   -2.9231   -0.1120    0.0052 N   0  0  0

+   -1.9766    2.3496    0.0000 Cl  0  0  0

+    1.7475   -1.6261    0.0010 C   0  0  0

+    3.1941    0.3835    0.0002 N   0  3  0

+    4.1908   -0.3166    0.0022 O   0  0  0

+    3.3020    1.5967   -0.0016 O   0  5  0

+    0.8601    1.6018    0.0000 H   0  0  0

+    0.4251   -3.2642    0.0000 H   0  0  0

+    2.6150   -2.2197    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  7 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+  6  8  1  0

+  7 10  1  0

+  3 14  1  0

+  5 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107-31-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.6580   -0.5641    0.0000 C   0  0  0

+   -0.6843   -0.5730    0.0000 O   0  0  0

+    1.2552    0.4862    0.0000 O   0  0  0

+   -1.4186    0.6797    0.0000 C   0  0  0

+    1.1671   -1.4326    0.0000 H   0  0  0

+   -0.5501    1.1888    0.0000 H   0  0  0

+   -1.9277    1.5482    0.0000 H   0  0  0

+   -2.2871    0.1706    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  1  0

+  1  5  1  0

+  4  6  1  0

+  4  7  1  0

+  4  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+619-23-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    1.2955    0.1968   -0.0434 C   0  0  0

+    0.0949   -0.3571   -0.4458 C   0  0  0

+    1.3631    1.5388    0.2823 C   0  0  0

+    2.5077   -0.6481    0.0448 N   0  3  0

+   -1.0386    0.4308   -0.5227 C   0  0  0

+    0.2299    2.3264    0.2054 C   0  0  0

+    3.5657   -0.1600    0.3995 O   0  0  0

+    2.4471   -1.8314   -0.2372 O   0  5  0

+   -0.9711    1.7724   -0.1971 C   0  0  0

+   -2.3476   -0.1730   -0.9620 C   0  0  0

+   -3.2394   -0.7881    0.4793 Cl  0  0  0

+    0.0068   -1.3607    0.0000 H   0  0  0

+    2.2674    1.9829    0.0000 H   0  0  0

+    0.3180    3.3300    0.0000 H   0  0  0

+   -1.8058    2.3366    0.0000 H   0  0  0

+   -2.3131    0.8339    0.0000 H   0  0  0

+   -3.2314    0.3105    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+ 10 11  1  0

+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+546-88-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.5568    0.0110   -0.0013 C   0  0  0

+   -0.5983    0.7054    0.0009 N   0  0  0

+    1.8750    0.7414    0.0001 C   0  0  0

+    0.5354   -1.2016    0.0005 O   0  0  0

+   -1.8369    0.0191   -0.0004 O   0  0  0

+   -0.5800    1.7417    0.0000 H   0  0  0

+    2.3773   -0.1652    0.0000 H   0  0  0

+    2.7816    1.2437    0.0000 H   0  0  0

+    1.3727    1.6480    0.0000 H   0  0  0

+   -2.7435   -0.4832    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  5 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112022-07-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 43                          1 V2000

+   -0.6535    0.6411    0.0746 C   0  0  0

+   -1.7049    1.5763   -0.0293 C   0  0  0

+    0.6812    1.0291   -0.0012 C   0  0  0

+   -1.1365   -1.0535    0.2941 S   0  0  0

+   -3.1034    1.1797    0.0865 C   0  0  0

+   -1.3649    2.9217   -0.2427 C   0  0  0

+    0.9811    2.3793   -0.2097 C   0  0  0

+    1.7604    0.0337    0.1356 C   0  0  0

+   -2.8764   -1.3191    0.0573 C   0  0  0

+   -3.6727   -0.1575   -0.0319 C   0  0  0

+   -3.8950    2.0777    0.3106 O   0  0  0

+   -0.0441    3.3000   -0.3304 C   0  0  0

+    3.0488    0.4220    0.0605 N   0  0  0

+    1.4879   -1.1375    0.3163 O   0  0  0

+   -3.4217   -2.5814   -0.0363 C   0  0  0

+   -5.0515   -0.3264   -0.2377 C   0  0  0

+    4.1210   -0.5669    0.1964 C   0  0  0

+   -4.7841   -2.7117   -0.2326 C   0  0  0

+   -5.5808   -1.5799   -0.3334 C   0  0  0

+    5.4770    0.1309    0.0735 C   0  0  0

+    6.5522   -0.8608    0.2098 N   0  0  0

+    6.4584   -1.7482   -0.9571 C   0  0  0

+    7.8198   -0.1292    0.0830 C   0  0  0

+   -2.1131    3.6467    0.0000 H   0  0  0

+    1.9732    2.6974    0.0000 H   0  0  0

+    0.1898    4.3152    0.0000 H   0  0  0

+    3.2824    1.4373    0.0000 H   0  0  0

+   -2.8086   -3.4237    0.0000 H   0  0  0

+   -5.6792    0.5051    0.0000 H   0  0  0

+    3.3302   -1.2452    0.0000 H   0  0  0

+    4.7025   -1.4314    0.0000 H   0  0  0

+   -5.2194   -3.6582    0.0000 H   0  0  0

+   -6.6167   -1.6911    0.0000 H   0  0  0

+    6.2678    0.8092    0.0000 H   0  0  0

+    4.8956    0.9954    0.0000 H   0  0  0

+    5.4223   -1.6387    0.0000 H   0  0  0

+    6.3489   -2.7843    0.0000 H   0  0  0

+    7.4945   -1.8577    0.0000 H   0  0  0

+    8.3406   -1.0315    0.0000 H   0  0  0

+    8.7221    0.3916    0.0000 H   0  0  0

+    7.2990    0.7731    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  2  0

+  6 12  2  0

+  8 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  1  0

+ 13 17  1  0

+ 15 18  2  0

+ 16 19  2  0

+ 17 20  1  0

+ 20 21  1  0

+ 21 22  1  0

+ 21 23  1  0

+  7 12  1  0

+  9 10  2  0

+ 18 19  1  0

+  6 24  1  0

+  7 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+ 23 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+144-62-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.7412   -0.0942   -0.0016 C   0  0  0

+   -0.7412    0.0942   -0.0003 C   0  0  0

+    1.5554    0.9769   -0.0008 O   0  0  0

+    1.2102   -1.2123    0.0018 O   0  0  0

+   -1.5554   -0.9769   -0.0010 O   0  0  0

+   -1.2102    1.2123    0.0015 O   0  0  0

+    2.1660    1.7802    0.0000 H   0  0  0

+   -2.1660   -1.7802    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  5  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+142713-63-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+    1.6397   -1.1459    0.0102 C   0  0  0

+    0.3429   -1.8977   -0.1447 C   0  0  0

+    2.1543   -0.9103    1.2714 C   0  0  0

+    2.3159   -0.6979   -1.1098 C   0  0  0

+   -0.7749   -0.9507   -0.1327 N   0  0  0

+    3.3434   -0.2217    1.4161 C   0  0  0

+    3.5050   -0.0091   -0.9706 C   0  0  0

+   -2.0396   -1.3995   -0.2579 C   0  0  0

+    4.0209    0.2333    0.2945 C   0  0  0

+   -3.1894   -0.4254   -0.2455 C   0  0  0

+   -2.2523   -2.5872   -0.3804 O   0  0  0

+    5.1905    0.9112    0.4342 O   0  0  0

+   -4.1249   -0.7554    0.9193 C   0  0  0

+   -2.4975    1.4025   -0.0326 Br  0  0  0

+    5.6366    1.2408   -0.8828 C   0  0  0

+   -0.3910   -2.5865    0.0000 H   0  0  0

+    0.9436   -2.7053    0.0000 H   0  0  0

+    2.6165   -1.8044    0.0000 H   0  0  0

+    1.7855    0.1575    0.0000 H   0  0  0

+   -0.5938    0.0393    0.0000 H   0  0  0

+    3.8765   -1.0754    0.0000 H   0  0  0

+    3.0383    0.8826    0.0000 H   0  0  0

+   -3.8930    0.2943    0.0000 H   0  0  0

+   -4.4597    0.1938    0.0000 H   0  0  0

+   -5.0741   -1.0902    0.0000 H   0  0  0

+   -3.7901   -1.7046    0.0000 H   0  0  0

+    6.2347    0.4313    0.0000 H   0  0  0

+    6.4461    1.8389    0.0000 H   0  0  0

+    5.0385    2.0503    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  1  0

+  8 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  1  0

+ 12 15  1  0

+  7  9  1  0

+  2 16  1  0

+  2 17  1  0

+  3 18  1  0

+  4 19  1  0

+  5 20  1  0

+  6 21  1  0

+  7 22  1  0

+ 10 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+120209-97-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.0400    0.8819   -0.0028 C   0  0  0

+   -1.2366   -0.5729   -0.0011 C   0  0  0

+    0.1874    1.3904   -0.0027 N   0  0  0

+   -2.1752    1.7224    0.0015 C   0  0  0

+   -0.1873   -1.3904    0.0005 N   0  0  0

+   -2.5509   -1.0797   -0.0007 C   0  0  0

+    1.2366    0.5731   -0.0011 C   0  0  0

+   -3.4155    1.1754    0.0070 C   0  0  0

+    1.0400   -0.8820    0.0005 C   0  0  0

+   -3.6063   -0.2145   -0.0019 C   0  0  0

+    2.5510    1.0798   -0.0010 C   0  0  0

+    2.1752   -1.7225    0.0017 C   0  0  0

+   -4.9037   -0.7235   -0.0015 N   0  0  0

+    3.6062    0.2145    0.0006 C   0  0  0

+    3.4155   -1.1755    0.0013 C   0  0  0

+    4.9037    0.7234    0.0003 N   0  0  0

+   -2.0594    2.7612    0.0000 H   0  0  0

+   -2.7167   -2.1117    0.0000 H   0  0  0

+   -4.2502    1.8046    0.0000 H   0  0  0

+    2.7170    2.1118    0.0000 H   0  0  0

+    2.0594   -2.7613    0.0000 H   0  0  0

+   -5.7208   -0.0717    0.0000 H   0  0  0

+   -5.0596   -1.7571    0.0000 H   0  0  0

+    4.2502   -1.8047    0.0000 H   0  0  0

+    5.7208    0.0715    0.0000 H   0  0  0

+    5.0597    1.7570    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  7 11  1  0

+  9 12  1  0

+ 10 13  1  0

+ 11 14  2  0

+ 12 15  2  0

+ 14 16  1  0

+  7  9  1  0

+  8 10  1  0

+ 14 15  1  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67-72-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.7650    0.0000    0.0000 C   0  0  0

+   -0.7650    0.0000    0.0000 C   0  0  0

+    1.3660   -0.0161    1.6998 Cl  0  0  0

+    1.3660   -1.4640   -0.8639 Cl  0  0  0

+    1.3660    1.4801   -0.8360 Cl  0  0  0

+   -1.3660   -1.4801    0.8360 Cl  0  0  0

+   -1.3660    1.4640    0.8639 Cl  0  0  0

+   -1.3660    0.0161   -1.6998 Cl  0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5447-11-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 36                          1 V2000

+    0.7797    1.2448   -0.4684 O   0  0  0

+   -0.1704    0.3680    0.1403 C   0  0  0

+    2.0021    0.6717   -0.3084 C   0  0  0

+   -1.5536    0.9486   -0.0031 C   0  0  0

+    3.1352    1.3019   -0.8040 C   0  0  0

+    2.1190   -0.5404    0.3552 C   0  0  0

+   -2.6165    0.2897    0.4994 N   0  0  0

+   -1.7103    2.0089   -0.5707 O   0  0  0

+    2.9924    2.8222   -1.6298 Cl  0  0  0

+    4.3776    0.7178   -0.6399 C   0  0  0

+    3.3631   -1.1215    0.5174 C   0  0  0

+   -3.9612    0.8542    0.3600 C   0  0  0

+    4.4919   -0.4938    0.0176 C   0  0  0

+    3.5102   -2.6385    1.3484 Cl  0  0  0

+   -4.9858   -0.2800    0.2911 C   0  0  0

+   -4.2629    1.7322    1.5470 C   0  0  0

+    6.0529   -1.2252    0.2224 Cl  0  0  0

+   -4.6794   -1.1715   -0.9140 C   0  0  0

+   -5.0028    2.6797    1.4251 O   0  0  0

+   -3.7098    1.4618    2.7397 O   0  0  0

+   -5.8941   -2.5163   -0.9957 S   0  0  0

+   -5.3027   -3.3857   -2.4739 C   0  0  0

+   -0.6697   -0.4648    0.0000 H   0  0  0

+    0.5829   -0.2447    0.0000 H   0  0  0

+    1.3259   -1.1006    0.0000 H   0  0  0

+   -2.5401   -0.6783    0.0000 H   0  0  0

+    5.1720    1.2762    0.0000 H   0  0  0

+   -3.2521    1.5176    0.0000 H   0  0  0

+   -5.5871    0.4825    0.0000 H   0  0  0

+   -5.8382   -0.7450    0.0000 H   0  0  0

+   -4.0781   -1.9339    0.0000 H   0  0  0

+   -3.8270   -0.7065    0.0000 H   0  0  0

+   -2.8374    1.0353    0.0000 H   0  0  0

+   -6.1056   -3.9319    0.0000 H   0  0  0

+   -4.7565   -4.1886    0.0000 H   0  0  0

+   -4.4998   -2.8395    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  1  0

+  8  4  2  0

+  9  5  1  0

+ 10  5  1  0

+ 11  6  2  0

+ 12  7  1  0

+ 13 10  2  0

+ 14 11  1  0

+ 15 12  1  0

+ 16 12  1  0

+ 17 13  1  0

+ 18 15  1  0

+ 19 16  2  0

+ 20 16  1  0

+ 21 18  1  0

+ 22 21  1  0

+ 11 13  1  0

+  2 23  1  0

+  2 24  1  0

+  6 25  1  0

+  7 26  1  0

+ 10 27  1  0

+ 12 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 20 33  1  0

+ 22 34  1  0

+ 22 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+120302-30-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    0.7090   -0.0822    0.2789 C   0  0  0

+   -0.0989   -1.1964   -0.0125 C   0  0  0

+    2.0831   -0.5854    0.3468 C   0  0  0

+    0.1284    1.1783    0.4320 C   0  0  0

+   -1.4738   -1.0265   -0.1403 C   0  0  0

+    0.7347   -2.2878   -0.1115 N   0  0  0

+    2.0303   -1.9048    0.1054 C   0  0  0

+    3.3212    0.2248    0.6328 C   0  0  0

+   -1.2235    1.3232    0.2977 C   0  0  0

+   -2.0262    0.2252    0.0192 C   0  0  0

+    3.9019    0.7501   -0.6816 C   0  0  0

+   -3.4891    0.4032   -0.1178 N   0  3  0

+    5.0759    1.5182   -0.4104 O   0  0  0

+   -3.9841    1.5073    0.0219 O   0  0  0

+   -4.1981   -0.5545   -0.3703 O   0  5  0

+    0.7282    2.0132    0.0000 H   0  0  0

+   -2.0870   -1.8517    0.0000 H   0  0  0

+    0.4157   -3.2651    0.0000 H   0  0  0

+    2.8414   -2.5365    0.0000 H   0  0  0

+    3.4318   -0.7973    0.0000 H   0  0  0

+    4.2820   -0.1410    0.0000 H   0  0  0

+   -1.6393    2.2634    0.0000 H   0  0  0

+    3.7913    1.7722    0.0000 H   0  0  0

+    2.9411    1.1160    0.0000 H   0  0  0

+    5.9362    2.0811    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  8 11  1  0

+ 10 12  1  0

+ 11 13  1  0

+ 12 14  2  0

+ 12 15  1  0

+  6  7  1  0

+  9 10  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97-56-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    2.3205   -0.0144   -0.0014 C   0  0  0

+    1.0013    0.3446   -0.0014 N   0  0  0

+    3.3151    0.9669   -0.0014 C   0  0  0

+    2.6807   -1.3649    0.0043 C   0  0  0

+    0.0856   -0.5640   -0.0015 N   0  0  0

+    4.6440    0.5972   -0.0014 C   0  0  0

+    2.9369    2.4257   -0.0018 C   0  0  0

+    4.0133   -1.7194    0.0042 C   0  0  0

+   -1.2309   -0.2057   -0.0015 C   0  0  0

+    4.9930   -0.7418   -0.0015 C   0  0  0

+   -2.2255   -1.1896   -0.0015 C   0  0  0

+   -1.5898    1.1469    0.0044 C   0  0  0

+   -3.5526   -0.8241   -0.0011 C   0  0  0

+   -2.9188    1.5042    0.0049 C   0  0  0

+   -3.9055    0.5222   -0.0005 C   0  0  0

+   -4.6248   -1.8831   -0.0016 C   0  0  0

+   -5.2491    0.8879   -0.0005 N   0  0  0

+    1.9449   -2.1012    0.0000 H   0  0  0

+    5.3860    1.3272    0.0000 H   0  0  0

+    3.9445    2.6869    0.0000 H   0  0  0

+    2.6757    3.4333    0.0000 H   0  0  0

+    1.9293    2.1645    0.0000 H   0  0  0

+    4.2831   -2.7248    0.0000 H   0  0  0

+    5.9974   -1.0152    0.0000 H   0  0  0

+   -1.9623   -2.1967    0.0000 H   0  0  0

+   -0.8525    1.8817    0.0000 H   0  0  0

+   -3.1866    2.5101    0.0000 H   0  0  0

+   -5.3563   -1.1425    0.0000 H   0  0  0

+   -5.3654   -2.6146    0.0000 H   0  0  0

+   -3.8933   -2.6237    0.0000 H   0  0  0

+   -5.5145    1.8944    0.0000 H   0  0  0

+   -5.9880    0.1548    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  9 11  2  0

+  9 12  1  0

+ 11 13  1  0

+ 12 14  2  0

+ 13 15  2  0

+ 13 16  1  0

+ 15 17  1  0

+  8 10  1  0

+ 14 15  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  7 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+82-28-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -0.9213    0.2935    0.0779 C   0  0  0

+   -0.6671   -1.0925    0.0561 C   0  0  0

+    0.1992    1.2403    0.2181 C   0  0  0

+   -2.2360    0.7574   -0.0395 C   0  0  0

+    0.7234   -1.5828    0.1736 C   0  0  0

+   -1.7225   -1.9854   -0.0765 C   0  0  0

+    1.5841    0.7550    0.0276 C   0  0  0

+   -0.0118    2.4071    0.4868 O   0  0  0

+   -3.2802   -0.1589   -0.1770 C   0  0  0

+   -2.5000    2.1180   -0.0190 N   0  0  0

+    1.8408   -0.6282    0.0061 C   0  0  0

+    0.9449   -2.7549    0.4054 O   0  0  0

+   -3.0224   -1.5125   -0.1876 C   0  0  0

+    2.6335    1.6537   -0.1305 C   0  0  0

+   -4.6983    0.3348   -0.3044 C   0  0  0

+    3.1422   -1.0858   -0.1733 C   0  0  0

+    3.9227    1.1818   -0.3076 C   0  0  0

+    4.1751   -0.1778   -0.3295 C   0  0  0

+   -1.5400   -3.0077    0.0000 H   0  0  0

+   -1.7160    2.7990    0.0000 H   0  0  0

+   -3.4818    2.4564    0.0000 H   0  0  0

+   -3.8133   -2.1855    0.0000 H   0  0  0

+    2.4490    2.6756    0.0000 H   0  0  0

+   -4.3569    1.3155    0.0000 H   0  0  0

+   -5.6790    0.6762    0.0000 H   0  0  0

+   -5.0397   -0.6459    0.0000 H   0  0  0

+    3.3399   -2.1053    0.0000 H   0  0  0

+    4.7158    1.8522    0.0000 H   0  0  0

+    5.1565   -0.5173    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  7 14  1  0

+  9 15  1  0

+ 11 16  1  0

+ 14 17  2  0

+ 16 18  2  0

+  7 11  2  0

+  9 13  2  0

+ 17 18  1  0

+  6 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112-92-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 56                          1 V2000

+   -0.1879   -0.4679   -0.0051 C   0  0  0

+   -1.4365    0.4162    0.0045 C   0  0  0

+    1.0620    0.4145    0.0045 C   0  0  0

+   -2.6863   -0.4662   -0.0051 C   0  0  0

+    2.3106   -0.4697   -0.0051 C   0  0  0

+   -3.9349    0.4180    0.0046 C   0  0  0

+    3.5604    0.4128    0.0045 C   0  0  0

+   -5.1848   -0.4645   -0.0051 C   0  0  0

+    4.8091   -0.4714   -0.0051 C   0  0  0

+   -6.4334    0.4197    0.0046 C   0  0  0

+    6.0589    0.4111    0.0045 C   0  0  0

+   -7.6832   -0.4628   -0.0050 C   0  0  0

+    7.3075   -0.4731   -0.0052 C   0  0  0

+   -8.9319    0.4214    0.0046 C   0  0  0

+    8.5574    0.4093    0.0045 C   0  0  0

+  -10.1817   -0.4610   -0.0050 C   0  0  0

+    9.8060   -0.4748   -0.0052 C   0  0  0

+  -11.4303    0.4231    0.0046 C   0  0  0

+   10.9733    0.3494    0.0038 O   0  0  0

+   -0.9526   -1.3234    0.0000 H   0  0  0

+    0.5756   -1.3245    0.0000 H   0  0  0

+   -0.6718    1.2717    0.0000 H   0  0  0

+   -2.2001    1.2727    0.0000 H   0  0  0

+    1.8268    1.2700    0.0000 H   0  0  0

+    0.2985    1.2711    0.0000 H   0  0  0

+   -3.4511   -1.3217    0.0000 H   0  0  0

+   -1.9228   -1.3228    0.0000 H   0  0  0

+    1.5459   -1.3252    0.0000 H   0  0  0

+    3.0742   -1.3262    0.0000 H   0  0  0

+   -3.1701    1.2735    0.0000 H   0  0  0

+   -4.6985    1.2746    0.0000 H   0  0  0

+    4.3251    1.2683    0.0000 H   0  0  0

+    2.7968    1.2693    0.0000 H   0  0  0

+   -5.9496   -1.3200    0.0000 H   0  0  0

+   -4.4212   -1.3211    0.0000 H   0  0  0

+    4.0444   -1.3269    0.0000 H   0  0  0

+    5.5727   -1.3279    0.0000 H   0  0  0

+   -5.6687    1.2752    0.0000 H   0  0  0

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+    6.8236    1.2666    0.0000 H   0  0  0

+    5.2953    1.2676    0.0000 H   0  0  0

+   -8.4479   -1.3183    0.0000 H   0  0  0

+   -6.9196   -1.3193    0.0000 H   0  0  0

+    6.5427   -1.3286    0.0000 H   0  0  0

+    8.0710   -1.3297    0.0000 H   0  0  0

+   -8.1672    1.2769    0.0000 H   0  0  0

+   -9.6955    1.2780    0.0000 H   0  0  0

+    9.3221    1.2648    0.0000 H   0  0  0

+    7.7939    1.2659    0.0000 H   0  0  0

+  -10.9464   -1.3165    0.0000 H   0  0  0

+   -9.4181   -1.3175    0.0000 H   0  0  0

+    9.0413   -1.3303    0.0000 H   0  0  0

+   10.5696   -1.3313    0.0000 H   0  0  0

+  -10.7672    1.3596    0.0000 H   0  0  0

+  -12.3668    1.0862    0.0000 H   0  0  0

+  -12.0934   -0.5134    0.0000 H   0  0  0

+   11.9107    1.0113    0.0000 H   0  0  0

+  1  2  1  0

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+  1 20  1  0

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+  2 22  1  0

+  2 23  1  0

+  3 24  1  0

+  3 25  1  0

+  4 26  1  0

+  4 27  1  0

+  5 28  1  0

+  5 29  1  0

+  6 30  1  0

+  6 31  1  0

+  7 32  1  0

+  7 33  1  0

+  8 34  1  0

+  8 35  1  0

+  9 36  1  0

+  9 37  1  0

+ 10 38  1  0

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+ 17 53  1  0

+ 18 54  1  0

+ 18 55  1  0

+ 18 56  1  0

+ 19 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+159092-72-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    1.4992    0.1709   -0.0031 C   0  0  0

+    0.1525    0.7498   -0.0012 C   0  0  0

+    2.6121    1.0416   -0.0019 C   0  0  0

+    1.7013   -1.2105   -0.0003 C   0  0  0

+    0.0186    2.1569    0.0018 C   0  0  0

+   -0.9888   -0.0537   -0.0027 C   0  0  0

+    2.4113    2.4417    0.0016 C   0  0  0

+    3.9048    0.4986   -0.0037 C   0  0  0

+    2.9730   -1.7085   -0.0017 C   0  0  0

+    0.5424   -2.1313    0.0048 N   0  3  0

+    1.1728    2.9744    0.0024 C   0  0  0

+   -1.2645    2.7212    0.0036 C   0  0  0

+   -2.2255    0.5268   -0.0013 C   0  0  0

+    4.0703   -0.8553   -0.0066 C   0  0  0

+    0.0666   -2.5057    1.0616 O   0  0  0

+    0.0645   -2.5146   -1.0480 O   0  5  0

+   -2.3613    1.9096    0.0025 C   0  0  0

+   -3.4346   -0.3271   -0.0030 N   0  3  0

+   -4.5405    0.1831   -0.0018 O   0  0  0

+   -3.3235   -1.5401   -0.0056 O   0  5  0

+   -0.8977   -1.0944    0.0000 H   0  0  0

+    3.2407    3.0768    0.0000 H   0  0  0

+    4.7381    1.1286    0.0000 H   0  0  0

+    3.1227   -2.7424    0.0000 H   0  0  0

+    1.0633    4.0133    0.0000 H   0  0  0

+   -1.3806    3.7594    0.0000 H   0  0  0

+    5.0349   -1.2565    0.0000 H   0  0  0

+   -3.3160    2.3336    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  8 14  2  0

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+ 12 17  1  0

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+ 18 19  2  0

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+  7 11  2  0

+  9 14  1  0

+ 13 17  2  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91-19-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+    0.0059    0.7089   -0.0028 C   0  0  0

+    0.0059   -0.7090   -0.0009 C   0  0  0

+    1.2318    1.3973   -0.0022 C   0  0  0

+   -1.1570    1.3691    0.0004 N   0  0  0

+    1.2319   -1.3973    0.0016 C   0  0  0

+   -1.1571   -1.3691   -0.0010 N   0  0  0

+    2.3984    0.6971    0.0002 C   0  0  0

+   -2.2864    0.6982    0.0053 C   0  0  0

+    2.3984   -0.6970    0.0021 C   0  0  0

+   -2.2864   -0.6981   -0.0028 C   0  0  0

+    1.2465    2.4176    0.0000 H   0  0  0

+    1.2467   -2.4176    0.0000 H   0  0  0

+    3.2864    1.1998    0.0000 H   0  0  0

+   -3.1733    1.2029    0.0000 H   0  0  0

+    3.2865   -1.1997    0.0000 H   0  0  0

+   -3.1733   -1.2028    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

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+  7  9  1  0

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+  3 11  1  0

+  5 12  1  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-14-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.4697    0.0001    0.0872 C   0  0  0

+   -0.7912   -1.1971    0.2207 C   0  0  0

+   -0.7914    1.1972    0.2179 C   0  0  0

+   -2.9214   -0.0002   -0.2017 N   0  3  0

+    0.5655   -1.1968    0.4848 C   0  0  0

+    0.5657    1.1975    0.4821 C   0  0  0

+   -3.5192    1.0545   -0.3193 O   0  0  0

+   -3.5182   -1.0551   -0.3219 O   0  5  0

+    1.2440    0.0007    0.6155 C   0  0  0

+    2.7234    0.0010    0.9030 C   0  0  0

+    3.6376   -0.0005   -0.6510 Cl  0  0  0

+   -1.3105   -2.0886    0.0000 H   0  0  0

+   -1.3110    2.0886    0.0000 H   0  0  0

+    1.0851   -2.0882    0.0000 H   0  0  0

+    1.0850    2.0890    0.0000 H   0  0  0

+    3.2402    0.8940    0.0000 H   0  0  0

+    2.2079    0.8947    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

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+ 10 11  1  0

+  6  9  2  0

+  2 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64894-89-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 43                          1 V2000

+    1.4939    0.1581   -0.4743 C   0  0  0

+    0.4491    1.0242   -0.8276 C   0  0  0

+    2.5829    0.6526    0.3719 C   0  0  0

+    1.4950   -1.1823   -0.9248 C   0  0  0

+    0.4989    2.3506   -0.3431 C   0  0  0

+   -0.5944    0.5948   -1.6238 N   0  0  0

+    2.5909    1.9140    0.8088 N   0  0  0

+    3.6256   -0.2178    0.7225 C   0  0  0

+    2.4995   -2.0169   -0.5857 C   0  0  0

+    1.6223    2.7685    0.4983 C   0  0  0

+   -0.5061    3.2778   -0.6503 C   0  0  0

+   -1.7311    0.0421   -1.0425 C   0  0  0

+    3.6041   -1.5504    0.2534 C   0  0  0

+    1.6499    4.0986    0.9709 C   0  0  0

+   -0.4214    4.5485   -0.1625 C   0  0  0

+   -2.7825   -0.3903   -1.8468 C   0  0  0

+   -1.8126   -0.0826    0.3416 C   0  0  0

+    4.5831   -2.3808    0.5781 N   0  0  0

+    0.6442    4.9511    0.6377 C   0  0  0

+   -3.9078   -0.9377   -1.2751 C   0  0  0

+   -2.9355   -0.6292    0.9199 C   0  0  0

+    4.5674   -3.4412    0.2057 N   0  3  0

+   -3.9951   -1.0596    0.1155 C   0  0  0

+    4.5516   -4.5016   -0.1667 N   0  5  0

+   -5.1994   -1.6456    0.7314 C   0  0  0

+   -5.2820   -1.7624    2.0714 O   0  0  0

+   -6.1176   -2.0234    0.0309 O   0  0  0

+    0.6421   -1.5830    0.0000 H   0  0  0

+   -0.9799    1.4546    0.0000 H   0  0  0

+    4.4823    0.1746    0.0000 H   0  0  0

+    2.3616   -2.9491    0.0000 H   0  0  0

+   -1.3813    2.9287    0.0000 H   0  0  0

+    2.5090    4.4858    0.0000 H   0  0  0

+   -1.1783    5.1098    0.0000 H   0  0  0

+   -3.1680    0.4695    0.0000 H   0  0  0

+   -1.1895   -0.7895    0.0000 H   0  0  0

+    0.8045    5.8797    0.0000 H   0  0  0

+   -4.5156   -0.2176    0.0000 H   0  0  0

+   -2.5518   -1.4898    0.0000 H   0  0  0

+   -5.8261   -2.5318    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  7 10  1  0

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+ 11 32  1  0

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+ 16 35  1  0

+ 17 36  1  0

+ 19 37  1  0

+ 20 38  1  0

+ 21 39  1  0

+ 26 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+35142-05-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+    0.2530   -0.4612    0.0379 C   0  0  0

+   -1.2056   -0.6063    0.0215 C   0  0  0

+    0.8046    0.8368    0.0203 C   0  0  0

+    1.0953   -1.5812    0.0645 C   0  0  0

+   -2.0027    0.5597   -0.0153 C   0  0  0

+   -1.8132   -1.8633    0.0420 C   0  0  0

+    2.2124    0.9900    0.0401 C   0  0  0

+   -0.0440    1.9619   -0.0170 C   0  0  0

+    2.4754   -1.4107    0.0829 C   0  0  0

+    0.8191   -2.9157    0.0773 O   0  0  0

+   -3.4041    0.4316   -0.0319 C   0  0  0

+   -1.3885    1.8307   -0.0345 C   0  0  0

+   -3.1754   -1.9627    0.0257 C   0  0  0

+    3.0272   -0.1383    0.0737 C   0  0  0

+    2.8101    2.3332    0.0248 C   0  0  0

+    3.0658   -2.6433    0.1076 O   0  0  0

+    2.0433   -3.5665   -0.3101 C   0  0  0

+   -3.9719   -0.8255   -0.0110 C   0  0  0

+   -4.1917    1.5372   -0.0688 O   0  0  0

+    3.5190    2.7435   -1.0461 O   0  0  0

+    2.6650    3.0739    0.9778 O   0  0  0

+   -5.5455    1.0799   -0.0770 C   0  0  0

+   -1.2272   -2.7260    0.0000 H   0  0  0

+    0.3752    2.9169    0.0000 H   0  0  0

+   -1.9851    2.6862    0.0000 H   0  0  0

+   -3.6229   -2.9048    0.0000 H   0  0  0

+    4.0641   -0.0258    0.0000 H   0  0  0

+    1.4505   -4.4246    0.0000 H   0  0  0

+    2.8271   -4.2546    0.0000 H   0  0  0

+   -5.0103   -0.9227    0.0000 H   0  0  0

+    4.4217    3.2659    0.0000 H   0  0  0

+   -5.8793    2.0680    0.0000 H   0  0  0

+   -6.5336    0.7461    0.0000 H   0  0  0

+   -5.2117    0.0918    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+ 17 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 20 31  1  0

+ 22 32  1  0

+ 22 33  1  0

+ 22 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+18662-53-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 23                          1 V2000

+   -8.7047    0.0081   -0.2847 N   0  0  0

+   -9.1448   -1.3504   -0.6293 C   0  0  0

+   -8.0007    0.5349   -1.4615 C   0  0  0

+   -9.9200    0.8171   -0.1226 C   0  0  0

+   -9.3303   -2.1535    0.6324 C   0  0  0

+   -6.5308    0.2220   -1.3493 C   0  0  0

+   -9.6399    1.9618    0.8167 C   0  0  0

+   -9.7853   -3.2876    0.5743 O   0  0  0

+   -9.0258   -1.6712    1.7148 O   0  0  0

+   -6.0850   -0.2597   -0.3168 O   0  0  0

+   -5.7833    0.4496   -2.2907 O   0  0  0

+   -8.5717    2.0184    1.4105 O   0  0  0

+  -10.4806    2.8345    0.9855 O   0  0  0

+    4.1849   -0.1185   -0.6679 O   0  0  0

+   12.8364   -0.0588   -0.2845 Na  0  3  0

+   21.4880    0.0008    0.0988 Na  0  3  0

+   30.1395    0.0604    0.4822 Na  0  3  0

+   -9.7272   -0.7409    0.0000 H   0  0  0

+   -9.9578   -1.5735    0.0000 H   0  0  0

+   -7.6345    1.2943    0.0000 H   0  0  0

+   -8.6515    1.0708    0.0000 H   0  0  0

+  -10.7103    1.1107    0.0000 H   0  0  0

+  -10.3030    0.0660    0.0000 H   0  0  0

+    3.3418   -0.1185    0.0000 H   0  0  0

+    5.0280   -0.1185    0.0000 H   0  0  0

+   -8.5757   -0.9583    0.0000 H   0  0  0

+   -4.9768    0.6952    0.0000 H   0  0  0

+  -11.0655    3.4417    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  2  0

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+  2 18  1  0

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+  3 20  1  0

+  3 21  1  0

+  4 22  1  0

+  4 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+  9 26  1  0

+ 11 27  1  0

+ 13 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+23696-28-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -1.6271    0.9114    0.1635 C   0  0  0

+   -2.3350   -0.2438   -0.2357 C   0  0  0

+   -0.3233    0.8203    0.4701 N   0  3  0

+   -2.3021    2.1409    0.2393 C   0  0  0

+   -1.6803   -1.4452   -0.3055 N   0  3  0

+   -3.6889   -0.1449   -0.5523 C   0  0  0

+    0.3003   -0.3555    0.3980 C   0  0  0

+    0.2911    1.8140    0.8144 O   0  5  0

+   -3.6276    2.2034   -0.0724 C   0  0  0

+   -0.3834   -1.5034    0.0053 C   0  0  0

+   -2.3728   -2.6143   -0.7040 O   0  5  0

+   -4.3185    1.0647   -0.4742 C   0  0  0

+    1.7349   -0.4418    0.7375 C   0  0  0

+    0.3455   -2.8204   -0.0678 C   0  0  0

+    2.6653   -0.1019   -0.1763 N   0  0  0

+    2.0767   -0.8195    1.8415 O   0  0  0

+    4.0885   -0.1875    0.1605 C   0  0  0

+    4.9248    0.2515   -1.0432 C   0  0  0

+    4.5964    1.5996   -1.3851 O   0  0  0

+   -1.7679    2.9970    0.0000 H   0  0  0

+   -4.2435   -0.9879    0.0000 H   0  0  0

+   -4.1018    3.0942    0.0000 H   0  0  0

+   -5.3271    1.0977    0.0000 H   0  0  0

+   -0.5374   -3.3090    0.0000 H   0  0  0

+    0.8341   -3.7033    0.0000 H   0  0  0

+    1.2284   -2.3318    0.0000 H   0  0  0

+    2.5194    0.8966    0.0000 H   0  0  0

+    3.6932   -1.1159    0.0000 H   0  0  0

+    4.8303   -0.8716    0.0000 H   0  0  0

+    5.3195   -0.6772    0.0000 H   0  0  0

+    5.8825    0.5693    0.0000 H   0  0  0

+    4.3576    2.5800    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+ 10 14  1  0

+ 13 15  1  0

+ 13 16  2  0

+ 15 17  1  0

+ 17 18  1  0

+ 18 19  1  0

+  7 10  1  0

+  9 12  1  0

+  4 20  1  0

+  6 21  1  0

+  9 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+759-94-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 30                          1 V2000

+    0.9793    0.2406    0.0566 N   0  0  0

+   -0.0201   -0.6425    0.2516 C   0  0  0

+    0.6916    1.5575   -0.5171 C   0  0  0

+    2.3524   -0.1143    0.4240 C   0  0  0

+   -1.6726   -0.2130   -0.1836 S   0  0  0

+    0.2187   -1.7357    0.7278 O   0  0  0

+    0.1517    2.4828    0.5753 C   0  0  0

+    2.9612   -0.9953   -0.6688 C   0  0  0

+   -3.0147   -1.3988    0.0783 C   0  0  0

+   -0.1487    3.8581   -0.0239 C   0  0  0

+    4.3952   -1.3659   -0.2851 C   0  0  0

+   -4.3375   -0.7813   -0.3798 C   0  0  0

+    1.7255    1.3435    0.0000 H   0  0  0

+    1.3080    2.4147    0.0000 H   0  0  0

+    3.3550    0.2166    0.0000 H   0  0  0

+    2.3176    0.9409    0.0000 H   0  0  0

+   -0.8822    2.6969    0.0000 H   0  0  0

+   -0.4647    1.6256    0.0000 H   0  0  0

+    1.9586   -1.3262    0.0000 H   0  0  0

+    2.9960   -2.0505    0.0000 H   0  0  0

+   -3.5876   -2.2856    0.0000 H   0  0  0

+   -2.2143   -2.0873    0.0000 H   0  0  0

+    0.8828    4.0834    0.0000 H   0  0  0

+   -0.3740    4.8896    0.0000 H   0  0  0

+   -1.1802    3.6328    0.0000 H   0  0  0

+    4.1310   -2.3881    0.0000 H   0  0  0

+    5.4174   -1.6301    0.0000 H   0  0  0

+    4.6594   -0.3437    0.0000 H   0  0  0

+   -3.8909    0.1754    0.0000 H   0  0  0

+   -5.2942   -0.3347    0.0000 H   0  0  0

+   -4.7841   -1.7380    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+  8 11  1  0

+  9 12  1  0

+  3 13  1  0

+  3 14  1  0

+  4 15  1  0

+  4 16  1  0

+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

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+ 11 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3602-55-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+    1.7860    0.6418   -0.0004 C   0  0  0

+    0.3572    0.1626   -0.0019 C   0  0  0

+    1.8392    2.0882   -0.4963 C   0  0  0

+    2.3468    0.5691    1.4212 C   0  0  0

+    2.6224   -0.2453   -0.9247 C   0  0  0

+    0.0637   -1.2851    0.0003 C   0  0  0

+   -0.6471    1.0499    0.0005 C   0  0  0

+   -1.3367   -1.7548   -0.0007 C   0  0  0

+    0.9739   -2.0891    0.0024 O   0  0  0

+   -2.0476    0.5801   -0.0004 C   0  0  0

+   -2.3410   -0.8675   -0.0034 C   0  0  0

+   -2.9577    1.3842    0.0022 O   0  0  0

+    2.8838    2.0498    0.0000 H   0  0  0

+    1.8776    3.1328    0.0000 H   0  0  0

+    0.7946    2.1266    0.0000 H   0  0  0

+    2.2124   -0.4675    0.0000 H   0  0  0

+    3.3834    0.4347    0.0000 H   0  0  0

+    2.4812    1.6057    0.0000 H   0  0  0

+    1.8618   -0.9624    0.0000 H   0  0  0

+    3.3395   -1.0059    0.0000 H   0  0  0

+    3.3830    0.4718    0.0000 H   0  0  0

+   -0.4394    2.0744    0.0000 H   0  0  0

+   -1.5444   -2.7793    0.0000 H   0  0  0

+   -3.3321   -1.1999    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  6  8  1  0

+  6  9  2  0

+  7 10  1  0

+  8 11  2  0

+ 10 12  2  0

+ 10 11  1  0

+  3 13  1  0

+  3 14  1  0

+  3 15  1  0

+  4 16  1  0

+  4 17  1  0

+  4 18  1  0

+  5 19  1  0

+  5 20  1  0

+  5 21  1  0

+  7 22  1  0

+  8 23  1  0

+ 11 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6237-22-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 46                          1 V2000

+    1.2776    0.0835   -0.1686 C   0  0  0

+    0.1641    0.8729   -0.5189 C   0  0  0

+    2.4281    0.7060    0.3832 C   0  0  0

+    1.2624   -1.3097   -0.3524 C   0  0  0

+    0.2498    2.2620   -0.3006 C   0  0  0

+   -0.9704    0.3051   -1.0574 N   0  0  0

+    2.4644    2.0241    0.5724 N   0  0  0

+    3.5355   -0.0950    0.7295 C   0  0  0

+    2.3518   -2.0472   -0.0052 C   0  0  0

+    1.4362    2.8089    0.2559 C   0  0  0

+   -0.8210    3.1123   -0.6259 C   0  0  0

+   -1.8467   -0.0384    0.0705 C   0  0  0

+    3.4862   -1.4388    0.5320 C   0  0  0

+    2.3328   -3.5147   -0.2000 N   0  3  0

+    1.5091    4.2008    0.4694 C   0  0  0

+   -0.7104    4.4502   -0.4046 C   0  0  0

+   -3.1324   -0.6769   -0.4587 C   0  0  0

+    3.3038   -4.1825    0.1080 O   0  0  0

+    1.3463   -4.0541   -0.6683 O   0  5  0

+    0.4529    4.9913    0.1426 C   0  0  0

+   -4.0451   -1.0347    0.7160 C   0  0  0

+   -5.2796   -1.6477    0.2079 N   0  0  0

+   -6.1065   -1.9652    1.3798 C   0  0  0

+   -5.9920   -0.6040   -0.5411 C   0  0  0

+    0.3873   -1.7679    0.0000 H   0  0  0

+   -0.5687   -0.5973    0.0000 H   0  0  0

+    4.4233    0.3382    0.0000 H   0  0  0

+   -1.7275    2.7198    0.0000 H   0  0  0

+   -1.7276    0.9422    0.0000 H   0  0  0

+   -2.6533    0.5318    0.0000 H   0  0  0

+    4.3244   -1.9615    0.0000 H   0  0  0

+    2.4037    4.6197    0.0000 H   0  0  0

+   -1.5206    5.0152    0.0000 H   0  0  0

+   -3.2515   -1.6575    0.0000 H   0  0  0

+   -2.3258   -1.2471    0.0000 H   0  0  0

+    0.5550    5.9738    0.0000 H   0  0  0

+   -3.9260   -0.0541    0.0000 H   0  0  0

+   -4.8517   -0.4645    0.0000 H   0  0  0

+   -6.4606   -1.0430    0.0000 H   0  0  0

+   -7.0287   -2.3193    0.0000 H   0  0  0

+   -5.7524   -2.8874    0.0000 H   0  0  0

+   -5.1761   -0.0471    0.0000 H   0  0  0

+   -6.5489    0.2119    0.0000 H   0  0  0

+   -6.8079   -1.1609    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

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+  8 13  2  0

+  9 14  1  0

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+ 12 17  1  0

+ 14 18  2  0

+ 14 19  1  0

+ 15 20  2  0

+ 17 21  1  0

+ 21 22  1  0

+ 22 23  1  0

+ 22 24  1  0

+  7 10  2  0

+  9 13  1  0

+ 16 20  1  0

+  4 25  1  0

+  6 26  1  0

+  8 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 12 30  1  0

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+ 15 32  1  0

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+ 17 35  1  0

+ 20 36  1  0

+ 21 37  1  0

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+ 23 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+ 24 42  1  0

+ 24 43  1  0

+ 24 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+114882-46-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 37                          1 V2000

+    0.3275   -0.4819   -0.0017 C   0  0  0

+   -1.0780   -0.5124   -0.0016 C   0  0  0

+    1.0018    0.7521   -0.0002 C   0  0  0

+    1.0721   -1.7414    0.0027 C   0  0  0

+   -1.7949    0.7016   -0.0004 C   0  0  0

+   -1.7552   -1.7554   -0.0022 C   0  0  0

+    2.4667    0.7422   -0.0003 C   0  0  0

+    0.2631    1.9433    0.0019 C   0  0  0

+    2.4611   -1.7158    0.0021 C   0  0  0

+    0.3443   -2.9560    0.0069 C   0  0  0

+   -3.2647    0.6390   -0.0003 C   0  0  0

+   -1.1032    1.9161    0.0002 C   0  0  0

+   -1.0122   -2.9531   -0.0024 C   0  0  0

+   -3.1638   -1.7768   -0.0021 C   0  0  0

+    3.1580   -0.4956   -0.0020 C   0  0  0

+    3.1907    1.9376    0.0006 C   0  0  0

+   -3.8904   -0.6334   -0.0014 C   0  0  0

+   -3.9881    1.7476    0.0012 N   0  0  0

+    4.5673   -0.4890   -0.0021 C   0  0  0

+    4.5555    1.9063    0.0000 C   0  0  0

+   -5.2043    1.6811    0.0012 O   0  0  0

+    5.2399    0.6945   -0.0007 C   0  0  0

+    0.7665    2.8694    0.0000 H   0  0  0

+    2.9987   -2.6226    0.0000 H   0  0  0

+    0.8630   -3.8737    0.0000 H   0  0  0

+   -1.6420    2.8221    0.0000 H   0  0  0

+   -1.5257   -3.8737    0.0000 H   0  0  0

+   -3.6643   -2.7045    0.0000 H   0  0  0

+    2.6838    2.8619    0.0000 H   0  0  0

+   -4.9430   -0.6909    0.0000 H   0  0  0

+    5.0996   -1.3989    0.0000 H   0  0  0

+    5.0973    2.8105    0.0000 H   0  0  0

+    6.2940    0.6931    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

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+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  2  0

+  7 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 15 19  1  0

+ 16 20  2  0

+ 18 21  2  0

+ 19 22  2  0

+  8 12  2  0

+  9 15  1  0

+ 10 13  2  0

+ 14 17  2  0

+ 20 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 22 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55302-96-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.2728   -0.0045   -0.1385 C   0  0  0

+    0.6594   -1.0332   -0.1598 C   0  0  0

+    0.1503    1.3109    0.0061 C   0  0  0

+   -1.6336   -0.2912   -0.2682 N   0  0  0

+    2.0090   -0.7441   -0.0366 C   0  0  0

+    1.4969    1.5946    0.1286 C   0  0  0

+   -2.6164    0.7950   -0.2456 C   0  0  0

+    2.4259    0.5720    0.1076 C   0  0  0

+    2.9240   -1.7488   -0.0566 O   0  0  0

+   -4.0226    0.2138   -0.4052 C   0  0  0

+    3.8937    0.8861    0.2416 C   0  0  0

+   -4.2885   -0.6915    0.6681 O   0  0  0

+    0.3415   -2.0195    0.0000 H   0  0  0

+   -0.5435    2.0806    0.0000 H   0  0  0

+   -1.9535   -1.2768    0.0000 H   0  0  0

+    1.8158    2.5806    0.0000 H   0  0  0

+   -1.7736    1.3979    0.0000 H   0  0  0

+   -3.1191    1.7012    0.0000 H   0  0  0

+    3.6217   -2.5149    0.0000 H   0  0  0

+   -4.1939    1.2358    0.0000 H   0  0  0

+   -5.0570    0.2757    0.0000 H   0  0  0

+    4.1105   -0.1272    0.0000 H   0  0  0

+    4.9070    1.1029    0.0000 H   0  0  0

+    3.6769    1.8994    0.0000 H   0  0  0

+   -4.5805   -1.6858    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  7 10  1  0

+  8 11  1  0

+ 10 12  1  0

+  6  8  2  0

+  2 13  1  0

+  3 14  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2085-88-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    1.4439   -0.1455   -0.1878 C   0  0  0

+   -0.0577   -0.0634   -0.0912 C   0  0  0

+    2.2458    1.1315    0.0715 C   0  0  0

+    2.1999    0.0534    1.0084 O   0  0  0

+    1.9897   -1.1325   -1.2216 C   0  0  0

+   -0.7865   -1.1702    0.3013 C   0  0  0

+   -0.7060    1.1207   -0.3899 C   0  0  0

+   -2.1642   -1.0949    0.3899 C   0  0  0

+   -2.0832    1.1960   -0.3013 C   0  0  0

+   -2.8127    0.0871    0.0858 C   0  0  0

+    3.2093    1.4383    0.0000 H   0  0  0

+    1.6265    1.9308    0.0000 H   0  0  0

+    1.1048   -1.6218    0.0000 H   0  0  0

+    2.4790   -2.0174    0.0000 H   0  0  0

+    2.8746   -0.6432    0.0000 H   0  0  0

+   -0.3313   -2.0731    0.0000 H   0  0  0

+   -0.1670    1.9762    0.0000 H   0  0  0

+   -2.7029   -1.9506    0.0000 H   0  0  0

+   -2.5386    2.0988    0.0000 H   0  0  0

+   -3.8230    0.1276    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  6  8  1  0

+  7  9  2  0

+  8 10  2  0

+  3  4  1  0

+  9 10  1  0

+  3 11  1  0

+  3 12  1  0

+  5 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-07-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  6                          1 V2000

+    0.0036   -0.4683    0.0000 C   0  0  0

+   -1.3472    0.1998    0.0000 C   0  0  0

+    1.0085    0.2015    0.0000 O   0  0  0

+    0.0690   -1.4842    0.0000 H   0  0  0

+   -0.8959    1.1123    0.0000 H   0  0  0

+   -2.2597    0.6511    0.0000 H   0  0  0

+   -1.7985   -0.7127    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+148193-31-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+    0.9742   -0.3499   -0.0025 C   0  0  0

+   -0.1445    0.5120   -0.0009 C   0  0  0

+    2.2717    0.1343   -0.0013 C   0  0  0

+    0.2315   -1.9588    0.0010 S   0  0  0

+   -1.4066   -0.2043   -0.0027 C   0  0  0

+    0.1171    1.9026    0.0017 C   0  0  0

+    2.4835    1.5040    0.0017 C   0  0  0

+    3.3554   -0.7485   -0.0025 N   0  0  0

+   -1.4150   -1.5030    0.0043 N   0  0  0

+   -2.9040    0.6740   -0.0011 Cl  0  0  0

+    1.3946    2.3670    0.0025 C   0  0  0

+   -0.6861    2.5847    0.0000 H   0  0  0

+    3.4646    1.8886    0.0000 H   0  0  0

+    3.1875   -1.7888    0.0000 H   0  0  0

+    4.3402   -0.3737    0.0000 H   0  0  0

+    1.5633    3.4072    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  5  9  2  0

+  7 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  8 15  1  0

+ 11 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2154-67-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+   -2.4440    1.1994   -0.0499 O   0  0  0

+   -1.4251    0.3424   -0.6564 N   0  0  0

+   -0.1102    0.9068   -0.2720 C   0  0  0

+   -1.4633   -0.9464    0.0737 C   0  0  0

+    0.4909    1.6918   -1.4397 C   0  0  0

+   -0.2600    1.8121    0.9523 C   0  0  0

+    0.7584   -0.2849    0.0594 C   0  0  0

+   -2.1397   -0.7647    1.4339 C   0  0  0

+   -2.2068   -1.9998   -0.7500 C   0  0  0

+   -0.0179   -1.3482    0.2578 C   0  0  0

+    2.2252   -0.2721    0.1481 C   0  0  0

+    2.7732    0.2956    1.0725 O   0  0  0

+    2.9629   -0.8900   -0.7959 O   0  0  0

+   -3.1841    1.8219    0.0000 H   0  0  0

+    1.2587    1.1039    0.0000 H   0  0  0

+    1.0788    2.4596    0.0000 H   0  0  0

+   -0.2769    2.2797    0.0000 H   0  0  0

+    0.6941    1.9700    0.0000 H   0  0  0

+   -0.4179    2.7662    0.0000 H   0  0  0

+   -1.2141    1.6542    0.0000 H   0  0  0

+   -1.8888    0.1692    0.0000 H   0  0  0

+   -3.0736   -0.5138    0.0000 H   0  0  0

+   -2.3906   -1.6986    0.0000 H   0  0  0

+   -2.9969   -1.4422    0.0000 H   0  0  0

+   -2.7644   -2.7899    0.0000 H   0  0  0

+   -1.4167   -2.5574    0.0000 H   0  0  0

+    0.2996   -2.2616    0.0000 H   0  0  0

+    3.7042   -1.5109    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  1  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  3  1  0

+  8  4  1  0

+  9  4  1  0

+ 10  4  1  0

+ 11  7  1  0

+ 12 11  2  0

+ 13 11  1  0

+  7 10  2  0

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+  8 23  1  0

+  9 24  1  0

+  9 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 13 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+497-19-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  6  5                          1 V2000

+    0.0000   -0.0349    0.0014 C   0  0  0

+    0.0000   -1.2492   -0.0004 O   0  0  0

+    1.1651    0.6377   -0.0003 O   0  0  0

+   -1.1651    0.6378   -0.0003 O   0  0  0

+    2.0389    1.1422    0.0000 H   0  0  0

+   -2.0389    1.1423    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  1  1  0

+  3  5  1  0

+  4  6  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+96563-06-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+    0.2309   -0.4423   -0.0243 C   0  0  0

+   -1.2446   -0.5999   -0.0196 C   0  0  0

+    0.5530    0.9019   -0.1881 C   0  0  0

+    1.2556   -1.3813    0.1080 C   0  0  0

+   -1.8445    0.6458   -0.1805 C   0  0  0

+   -2.0470   -1.7348    0.1133 C   0  0  0

+   -0.7417    1.6695   -0.2965 C   0  0  0

+    1.8725    1.3009   -0.2239 C   0  0  0

+    2.5725   -0.9734    0.0693 C   0  0  0

+   -3.2186    0.7570   -0.2081 C   0  0  0

+   -3.4206   -1.6141    0.0844 C   0  0  0

+   -0.8442    2.6631    0.8624 C   0  0  0

+    2.8830    0.3645   -0.0969 C   0  0  0

+    3.6773   -1.9883    0.2127 C   0  0  0

+   -4.0077   -0.3717   -0.0758 C   0  0  0

+    4.3242    0.8030   -0.1364 C   0  0  0

+    1.0289   -2.3916    0.0000 H   0  0  0

+   -1.6117   -2.6743    0.0000 H   0  0  0

+   -1.7108    2.0341    0.0000 H   0  0  0

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+   -3.6596    1.6938    0.0000 H   0  0  0

+   -4.0125   -2.4637    0.0000 H   0  0  0

+    0.1858    2.7694    0.0000 H   0  0  0

+   -0.9505    3.6931    0.0000 H   0  0  0

+   -1.8742    2.5568    0.0000 H   0  0  0

+    2.9768   -2.7508    0.0000 H   0  0  0

+    4.4398   -2.6888    0.0000 H   0  0  0

+    4.3778   -1.2258    0.0000 H   0  0  0

+   -5.0394   -0.2845    0.0000 H   0  0  0

+    4.6256   -0.1876    0.0000 H   0  0  0

+    5.3148    1.1044    0.0000 H   0  0  0

+    4.0228    1.7936    0.0000 H   0  0  0

+  1  2  1  0

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+  5  7  1  0

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+ 14 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+86470-99-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.1889   -0.0023   -0.0261 C   0  0  0

+   -1.6582   -0.0955    0.0021 C   0  0  0

+    0.4292    1.3346   -0.0830 C   0  0  0

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+   -2.2463   -1.2671    0.0531 C   0  0  0

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+    2.0119   -0.9730   -0.0244 C   0  0  0

+   -0.1114   -2.4072    0.0669 C   0  0  0

+   -1.7406    2.4436   -0.0853 C   0  0  0

+   -3.7553    1.0871   -0.0032 C   0  0  0

+   -1.4278   -2.4911    0.0825 C   0  0  0

+   -3.7171   -1.3367    0.0807 C   0  0  0

+    2.5710    0.2186   -0.0805 C   0  0  0

+   -4.4240   -0.2252    0.0538 C   0  0  0

+    4.0729    0.3384   -0.1105 C   0  0  0

+    4.6060    0.4293    1.3208 C   0  0  0

+    4.6296   -0.8097   -0.7540 O   0  0  0

+    2.2171    2.4298    0.0000 H   0  0  0

+    0.0392    3.5236    0.0000 H   0  0  0

+    2.6396   -1.8792    0.0000 H   0  0  0

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+   -1.9161   -3.4794    0.0000 H   0  0  0

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+    4.7913   -0.6574    0.0000 H   0  0  0

+    5.6927    0.6146    0.0000 H   0  0  0

+    4.4207    1.5160    0.0000 H   0  0  0

+    5.1106   -1.8016    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  5  1  0

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+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2984-50-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -2.5454    0.2034   -0.5273 C   0  0  0

+   -3.8064   -0.5658   -0.1283 C   0  0  0

+   -3.3840    0.6170    0.5533 O   0  0  0

+   -1.3134   -0.5135    0.0288 C   0  0  0

+   -0.0525    0.2557   -0.3702 C   0  0  0

+    1.1795   -0.4612    0.1859 C   0  0  0

+    2.4405    0.3080   -0.2131 C   0  0  0

+    3.6725   -0.4088    0.3430 C   0  0  0

+    4.9335    0.3604   -0.0560 C   0  0  0

+   -2.0398    1.1453    0.0000 H   0  0  0

+   -4.8743   -0.5165    0.0000 H   0  0  0

+   -3.5411   -1.6014    0.0000 H   0  0  0

+   -1.9958   -1.3364    0.0000 H   0  0  0

+   -0.6140   -1.3221    0.0000 H   0  0  0

+    0.6299    1.0786    0.0000 H   0  0  0

+   -0.7519    1.0643    0.0000 H   0  0  0

+    0.4971   -1.2841    0.0000 H   0  0  0

+    1.8788   -1.2698    0.0000 H   0  0  0

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+    2.9901   -1.2317    0.0000 H   0  0  0

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+    5.4902   -0.5523    0.0000 H   0  0  0

+    5.8462    0.9171    0.0000 H   0  0  0

+    4.3768    1.2731    0.0000 H   0  0  0

+  1  2  1  0

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+  7 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+  9 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146795-44-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+   -1.8474   -0.3773    0.0661 C   0  0  0

+   -2.8846    0.6231    0.0336 C   0  0  0

+   -0.4249   -0.0073    0.1387 C   0  0  0

+   -2.2477   -1.6971    0.0320 C   0  0  0

+   -4.1571    0.1850   -0.0326 C   0  0  0

+    0.5205   -0.9674    0.1675 N   0  0  0

+   -0.1023    1.1651    0.1726 O   0  0  0

+   -3.9742   -1.5866   -0.0417 S   0  0  0

+   -5.4038    0.9819   -0.0781 N   0  3  0

+    1.8735   -0.6188    0.1034 C   0  0  0

+   -6.4833    0.4210   -0.1372 O   0  0  0

+   -5.3500    2.1986   -0.0564 O   0  5  0

+    2.8426   -1.6077   -0.0025 C   0  0  0

+    2.2504    0.7177    0.1397 C   0  0  0

+    4.1779   -1.2601   -0.0662 C   0  0  0

+    3.5870    1.0585    0.0757 C   0  0  0

+    4.5501    0.0709   -0.0245 C   0  0  0

+    5.9819    0.4399   -0.0924 N   0  3  0

+    6.3112    1.6119   -0.0558 O   0  0  0

+    6.8309   -0.4286   -0.1849 O   0  5  0

+   -2.6609    1.6335    0.0000 H   0  0  0

+   -1.6581   -2.5476    0.0000 H   0  0  0

+    0.2440   -1.9646    0.0000 H   0  0  0

+    2.5662   -2.6049    0.0000 H   0  0  0

+    1.5279    1.4586    0.0000 H   0  0  0

+    4.9030   -1.9984    0.0000 H   0  0  0

+    3.8672    2.0547    0.0000 H   0  0  0

+  1  2  1  0

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+  5  8  1  0

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+  4 22  1  0

+  6 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+113779-16-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 39                          1 V2000

+    0.5812    0.2949   -0.0034 C   0  0  0

+    0.1501   -1.0482   -0.0019 C   0  0  0

+    1.9398    0.5376   -0.0015 C   0  0  0

+   -0.2958    1.4007   -0.0010 C   0  0  0

+   -1.2299   -1.3260   -0.0009 C   0  0  0

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+    2.5070   -1.8079   -0.0006 C   0  0  0

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+    4.2217    0.2336    0.0031 C   0  0  0

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+   -3.5649   -0.4651   -0.0008 C   0  0  0

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+   -0.3740    3.5077    0.0000 H   0  0  0

+   -2.6626   -2.8872    0.0000 H   0  0  0

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+    1.3368   -4.2030    0.0000 H   0  0  0

+    5.1744   -0.1997    0.0000 H   0  0  0

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+   -1.0258   -4.6661    0.0000 H   0  0  0

+   -4.7077    2.6778    0.0000 H   0  0  0

+   -5.4893    0.3814    0.0000 H   0  0  0

+  1  2  1  0

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+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+138542-40-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+    0.7373   -0.3507    0.0017 C   0  0  0

+   -0.6611   -0.1986    0.0015 C   0  0  0

+    1.5651    0.7978    0.0005 C   0  0  0

+    1.3012   -1.6475   -0.0028 C   0  0  0

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+   -1.4945   -1.3424    0.0026 C   0  0  0

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+    0.9898    2.0642   -0.0013 C   0  0  0

+    2.7553   -1.8048   -0.0021 C   0  0  0

+    0.4612   -2.7668   -0.0075 C   0  0  0

+   -2.6342    1.2343   -0.0001 C   0  0  0

+   -0.3888    2.2180   -0.0001 C   0  0  0

+   -2.9454   -1.1543    0.0024 C   0  0  0

+   -0.9216   -2.6161    0.0044 C   0  0  0

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+    3.8693    1.7334   -0.0009 C   0  0  0

+   -3.4618    0.1226    0.0001 C   0  0  0

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+    5.2486    1.5600   -0.0011 C   0  0  0

+   -4.9298    0.3113   -0.0006 N   0  3  0

+    5.7998    0.2900    0.0003 C   0  0  0

+   -5.6683   -0.6572   -0.0004 O   0  0  0

+   -5.4757    1.6179   -0.0015 O   0  5  0

+    1.6087    2.9170    0.0000 H   0  0  0

+    3.1790   -2.7696    0.0000 H   0  0  0

+    0.8805   -3.7335    0.0000 H   0  0  0

+   -3.0595    2.1984    0.0000 H   0  0  0

+   -0.8072    3.1851    0.0000 H   0  0  0

+   -3.5895   -1.9882    0.0000 H   0  0  0

+   -1.5410   -3.4686    0.0000 H   0  0  0

+    3.4604    2.7045    0.0000 H   0  0  0

+    5.4168   -1.7906    0.0000 H   0  0  0

+    5.8806    2.4032    0.0000 H   0  0  0

+    6.8473    0.1754    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  2  0

+  7 16  1  0

+ 11 17  1  0

+ 15 18  1  0

+ 16 19  2  0

+ 17 20  1  0

+ 18 21  2  0

+ 20 22  2  0

+ 20 23  1  0

+  8 12  2  0

+  9 15  1  0

+ 10 14  2  0

+ 13 17  2  0

+ 19 21  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 21 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99-52-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.7443    0.1116    0.0036 C   0  0  0

+    0.0977   -0.9850    0.0033 C   0  0  0

+   -0.2188    1.3910    0.0017 C   0  0  0

+   -2.2114   -0.0839   -0.0003 N   0  3  0

+    1.4673   -0.8061    0.0012 C   0  0  0

+    1.1494    1.5770   -0.0004 C   0  0  0

+   -2.9544    0.8811   -0.0001 O   0  0  0

+   -2.6757   -1.2100   -0.0038 O   0  5  0

+    1.9984    0.4773   -0.0006 C   0  0  0

+    2.3843   -2.0019    0.0005 C   0  0  0

+    3.3829    0.6619   -0.0032 N   0  0  0

+   -0.2996   -1.9432    0.0000 H   0  0  0

+   -0.8532    2.2117    0.0000 H   0  0  0

+    1.5429    2.5368    0.0000 H   0  0  0

+    1.5611   -2.6331    0.0000 H   0  0  0

+    3.0155   -2.8251    0.0000 H   0  0  0

+    3.2075   -1.3707    0.0000 H   0  0  0

+    4.0157   -0.1600    0.0000 H   0  0  0

+    3.7783    1.6209    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  9 11  1  0

+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+84-24-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 64 66                          1 V2000

+   -3.7194   -0.3410   -0.5276 C   0  0  0

+   -4.6033   -0.5760    0.6989 C   0  0  0

+   -2.6563    0.6736   -0.1936 C   0  0  0

+   -5.6827   -1.6060    0.3598 C   0  0  0

+   -1.4320    0.2395    0.3206 C   0  0  0

+   -2.9106    2.0261   -0.4087 C   0  0  0

+   -6.5666   -1.8410    1.5863 C   0  0  0

+   -0.4642    1.1807    0.6164 C   0  0  0

+   -1.3422   -1.0922    0.4801 O   0  0  0

+   -4.2065    2.4591   -0.9556 C   0  0  0

+   -1.9224    2.9722   -0.0997 C   0  0  0

+   -7.6460   -2.8711    1.2472 C   0  0  0

+    0.7759    0.9015    1.1132 O   0  0  0

+   -0.7148    2.5392    0.4102 C   0  0  0

+   -0.2535   -1.6648   -0.0490 C   0  0  0

+   -5.1505    2.6391   -0.2115 O   0  0  0

+   -4.3465    2.6560   -2.2816 O   0  0  0

+   -2.1500    4.2949   -0.2996 O   0  0  0

+    1.1178   -0.3367    1.5168 C   0  0  0

+    0.9970   -1.4230    0.5297 C   0  0  0

+   -0.3436   -2.5130   -1.1408 C   0  0  0

+    1.5096   -0.5488    2.6475 O   0  0  0

+    2.1200   -2.1379    0.1108 C   0  0  0

+    0.7858   -3.1833   -1.5884 C   0  0  0

+    3.4424   -1.9533    0.8095 C   0  0  0

+    2.0094   -3.0140   -0.9464 C   0  0  0

+    0.6969   -4.0108   -2.6602 O   0  0  0

+    4.2134   -0.8445    0.1407 C   0  0  0

+    5.5775   -0.4601    0.6529 C   0  0  0

+    3.7381   -0.2642   -0.8056 O   0  0  0

+    6.1375    0.6830   -0.1960 C   0  0  0

+    7.5225    1.0733    0.3240 C   0  0  0

+    8.0824    2.2164   -0.5250 C   0  0  0

+    9.4674    2.6068   -0.0050 C   0  0  0

+   -3.8126   -1.3053    0.0000 H   0  0  0

+   -2.8481   -0.7646    0.0000 H   0  0  0

+   -4.5101    0.3883    0.0000 H   0  0  0

+   -5.4746   -0.1523    0.0000 H   0  0  0

+   -5.7759   -2.5703    0.0000 H   0  0  0

+   -4.8114   -2.0297    0.0000 H   0  0  0

+   -6.4734   -0.8767    0.0000 H   0  0  0

+   -7.4379   -1.4174    0.0000 H   0  0  0

+   -8.3149   -2.1702    0.0000 H   0  0  0

+   -8.3469   -3.5400    0.0000 H   0  0  0

+   -6.9771   -3.5720    0.0000 H   0  0  0

+    0.0234    3.1666    0.0000 H   0  0  0

+   -4.9079    3.4456    0.0000 H   0  0  0

+   -2.3143    5.2497    0.0000 H   0  0  0

+   -1.2097   -2.9472    0.0000 H   0  0  0

+    3.3360   -2.9163    0.0000 H   0  0  0

+    4.3495   -2.2935    0.0000 H   0  0  0

+    2.6985   -3.6950    0.0000 H   0  0  0

+    0.5934   -4.9741    0.0000 H   0  0  0

+    5.6078   -1.4284    0.0000 H   0  0  0

+    6.5246   -0.6641    0.0000 H   0  0  0

+    6.1072    1.6513    0.0000 H   0  0  0

+    5.1904    0.8870    0.0000 H   0  0  0

+    7.5528    0.1050    0.0000 H   0  0  0

+    8.4696    0.8694    0.0000 H   0  0  0

+    8.0520    3.1847    0.0000 H   0  0  0

+    7.1353    2.4203    0.0000 H   0  0  0

+    9.7302    1.6743    0.0000 H   0  0  0

+   10.3999    2.8696    0.0000 H   0  0  0

+    9.2046    3.5393    0.0000 H   0  0  0

+  2  1  1  0

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+  4  2  1  0

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+  6  3  1  0

+  7  4  1  0

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+ 33 32  1  0

+ 34 33  1  0

+ 11 14  1  0

+ 19 20  1  0

+ 24 26  1  0

+  1 35  1  0

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+  2 37  1  0

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+  7 41  1  0

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+ 12 43  1  0

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+ 17 47  1  0

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+ 29 54  1  0

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+ 31 56  1  0

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+ 32 59  1  0

+ 33 60  1  0

+ 33 61  1  0

+ 34 62  1  0

+ 34 63  1  0

+ 34 64  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+104-91-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.9569   -0.2720    0.0023 C   0  0  0

+   -0.0908   -1.3882    0.0013 C   0  0  0

+   -0.4143    1.0321    0.0019 C   0  0  0

+   -2.2781   -0.4485   -0.0020 N   0  0  0

+    1.2575   -1.1981    0.0000 C   0  0  0

+    0.9370    1.2027    0.0007 C   0  0  0

+   -3.0214    0.5164   -0.0011 O   0  0  0

+    1.7845    0.0943   -0.0003 C   0  0  0

+    3.1267    0.2736   -0.0016 O   0  0  0

+   -0.4748   -2.3348    0.0000 H   0  0  0

+   -1.0334    1.8447    0.0000 H   0  0  0

+    1.8853   -2.0039    0.0000 H   0  0  0

+    1.3312    2.1451    0.0000 H   0  0  0

+    4.1392    0.4089    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  8  9  1  0

+  6  8  2  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+53473-85-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+    0.3668    0.6534    0.0023 C   0  0  0

+    0.0870   -0.7325    0.0002 C   0  0  0

+    2.1390    0.6948    0.0012 S   0  0  0

+   -0.6325    1.6034   -0.0004 C   0  0  0

+   -1.2754   -1.1106    0.0000 C   0  0  0

+    1.2860   -1.5487   -0.0018 C   0  0  0

+    2.4547   -0.9841   -0.0017 N   0  0  0

+   -1.9434    1.2100   -0.0052 C   0  0  0

+   -2.2594   -0.1494    0.0018 C   0  0  0

+   -3.6027   -0.5420    0.0016 N   0  0  0

+   -0.3888    2.6243    0.0000 H   0  0  0

+   -1.5366   -2.1272    0.0000 H   0  0  0

+    1.2086   -2.5955    0.0000 H   0  0  0

+   -2.7087    1.9284    0.0000 H   0  0  0

+   -4.3614    0.1833    0.0000 H   0  0  0

+   -3.8514   -1.5617    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  8 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+93-15-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+   -1.7790   -1.8213   -0.1788 O   0  0  0

+   -0.9811   -3.0022   -0.0750 C   0  0  0

+   -0.9468   -0.7654    0.0257 C   0  0  0

+   -1.4450    0.5333   -0.0155 C   0  0  0

+    0.3980   -0.9805    0.2811 C   0  0  0

+   -2.7652    0.7493   -0.2598 O   0  0  0

+   -0.5929    1.6059    0.1934 C   0  0  0

+    1.2427    0.0940    0.4887 C   0  0  0

+   -2.9631    2.1643   -0.2385 C   0  0  0

+    0.7488    1.3845    0.4421 C   0  0  0

+    2.7050   -0.1418    0.7663 C   0  0  0

+    3.4657   -0.1661   -0.5343 C   0  0  0

+    4.4227    0.7021   -0.7497 C   0  0  0

+   -1.8305   -3.5761    0.0000 H   0  0  0

+   -0.4072   -3.8516    0.0000 H   0  0  0

+   -0.1317   -2.4283    0.0000 H   0  0  0

+    0.7715   -1.9351    0.0000 H   0  0  0

+   -0.9616    2.5624    0.0000 H   0  0  0

+   -1.9479    2.3063    0.0000 H   0  0  0

+   -3.1051    3.1795    0.0000 H   0  0  0

+   -3.9783    2.0223    0.0000 H   0  0  0

+    1.3969    2.1787    0.0000 H   0  0  0

+    2.0921   -0.9635    0.0000 H   0  0  0

+    3.1500   -1.0653    0.0000 H   0  0  0

+    3.8195   -1.1282    0.0000 H   0  0  0

+    5.3988    0.3890    0.0000 H   0  0  0

+    4.2058    1.7040    0.0000 H   0  0  0

+  2  1  1  0

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+ 10 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+932-97-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.9646    0.0000    0.0032 C   0  0  0

+   -0.2894   -1.2163    0.0020 C   0  0  0

+   -0.2894    1.2163    0.0025 C   0  0  0

+   -2.2146    0.0000   -0.0004 N   0  3  0

+    1.0710   -1.2610    0.0002 C   0  0  0

+    1.0710    1.2610    0.0007 C   0  0  0

+   -3.3386    0.0000   -0.0037 N   0  5  0

+    1.8248    0.0000   -0.0005 C   0  0  0

+    3.0435    0.0000   -0.0026 O   0  0  0

+   -0.8216   -2.0874    0.0000 H   0  0  0

+   -0.8216    2.0874    0.0000 H   0  0  0

+    1.5600   -2.1571    0.0000 H   0  0  0

+    1.5600    2.1571    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  2  0

+  4  7  2  0

+  5  8  1  0

+  8  9  2  0

+  6  8  1  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+26444-49-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 43                          1 V2000

+    0.2312   -1.1681    0.2030 P   0  0  0

+   -1.0426   -2.1432    0.3393 O   0  0  0

+    0.2563   -0.1414    1.4429 O   0  0  0

+    1.5812   -2.0454    0.2052 O   0  0  0

+    0.1381   -0.4092   -1.0642 O   0  0  0

+   -2.1490   -1.3637    0.2159 C   0  0  0

+    0.1296    1.1072    0.9216 C   0  0  0

+    2.6033   -1.1941   -0.0732 C   0  0  0

+   -2.5228   -0.8801   -1.0293 C   0  0  0

+   -2.9097   -1.0548    1.3345 C   0  0  0

+   -1.1192    1.7082    0.8530 C   0  0  0

+    1.2491    1.7853    0.4623 C   0  0  0

+    3.3702   -0.6685    0.9568 C   0  0  0

+    2.8852   -0.8535   -1.3880 C   0  0  0

+   -3.6480   -0.0878   -1.1521 C   0  0  0

+   -4.0337   -0.2623    1.2064 C   0  0  0

+   -1.2454    2.9773    0.3227 C   0  0  0

+    1.1176    3.0546   -0.0673 C   0  0  0

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+    3.9249    0.0122   -1.6684 C   0  0  0

+   -4.4008    0.2236   -0.0352 C   0  0  0

+   -4.0547    0.4379   -2.5046 C   0  0  0

+   -0.1285    3.6489   -0.1397 C   0  0  0

+    4.6838    0.5389   -0.6400 C   0  0  0

+   -1.8615   -0.1886    0.0000 H   0  0  0

+   -3.3683   -1.8945    0.0000 H   0  0  0

+   -1.9031    1.1595    0.0000 H   0  0  0

+    2.1058    1.3593    0.0000 H   0  0  0

+    3.9475   -1.4315    0.0000 H   0  0  0

+    2.2076   -0.1779    0.0000 H   0  0  0

+   -4.6990   -0.9499    0.0000 H   0  0  0

+   -2.1005    3.4065    0.0000 H   0  0  0

+    1.8994    3.6062    0.0000 H   0  0  0

+    5.0908   -0.4742    0.0000 H   0  0  0

+    3.3455    0.7736    0.0000 H   0  0  0

+   -5.1578    0.8087    0.0000 H   0  0  0

+   -3.2979    1.0234    0.0000 H   0  0  0

+   -4.6402    1.1947    0.0000 H   0  0  0

+   -4.8115   -0.1476    0.0000 H   0  0  0

+   -0.1746    4.6046    0.0000 H   0  0  0

+    5.3838    1.1911    0.0000 H   0  0  0

+  1  2  1  0

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+ 22 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+ 23 40  1  0

+ 24 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6628-97-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.4330   -1.4512    0.9348 O   0  0  0

+    0.2835   -0.5226    0.6209 C   0  0  0

+    1.6869   -0.7660    0.2261 C   0  0  0

+   -0.2456    0.8634    0.6251 C   0  0  0

+    2.5008    0.3225   -0.1341 C   0  0  0

+    2.2083   -2.0551    0.2079 C   0  0  0

+   -1.5539    1.0930    0.9868 N   0  0  0

+    0.5468    1.9051    0.2758 C   0  0  0

+    1.9390    1.6922   -0.1118 C   0  0  0

+    3.8206    0.1021   -0.5057 C   0  0  0

+    3.5271   -2.2584   -0.1653 C   0  0  0

+   -2.5896    0.4639    0.2951 C   0  0  0

+    2.6357    2.6403   -0.4219 O   0  0  0

+    4.3267   -1.1885   -0.5193 C   0  0  0

+   -3.7239    0.0379    0.9758 C   0  0  0

+   -2.4920    0.2669   -1.0775 C   0  0  0

+   -4.7471   -0.5840    0.2878 C   0  0  0

+   -3.5190   -0.3555   -1.7586 C   0  0  0

+   -4.6442   -0.7830   -1.0768 C   0  0  0

+    1.5899   -2.8361    0.0000 H   0  0  0

+   -1.7382    2.0720    0.0000 H   0  0  0

+    0.1732    2.8286    0.0000 H   0  0  0

+    4.4480    0.8759    0.0000 H   0  0  0

+    3.9040   -3.1806    0.0000 H   0  0  0

+    5.3140   -1.3216    0.0000 H   0  0  0

+   -4.1596    0.9338    0.0000 H   0  0  0

+   -1.5354   -0.0113    0.0000 H   0  0  0

+   -5.7062   -0.3147    0.0000 H   0  0  0

+   -3.0821   -1.2508    0.0000 H   0  0  0

+   -5.0000   -1.7135    0.0000 H   0  0  0

+  2  1  2  0

+  3  2  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  1  0

+  8  4  2  0

+  9  5  1  0

+ 10  5  1  0

+ 11  6  2  0

+ 12  7  1  0

+ 13  9  2  0

+ 14 10  2  0

+ 15 12  2  0

+ 16 12  1  0

+ 17 15  1  0

+ 18 16  2  0

+ 19 17  2  0

+  8  9  1  0

+ 11 14  1  0

+ 18 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1836-77-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    1.1152   -0.0143    0.9603 C   0  0  0

+    0.0773   -0.0282    1.8383 O   0  0  0

+    1.6450    1.1940    0.5295 C   0  0  0

+    1.6505   -1.2087    0.4977 C   0  0  0

+   -1.0627   -0.0178    1.0990 C   0  0  0

+    2.7009    1.2055   -0.3632 C   0  0  0

+    0.9821    2.6896    1.1104 Cl  0  0  0

+    2.7061   -1.1921   -0.3947 C   0  0  0

+    0.9951   -2.7221    1.0398 Cl  0  0  0

+   -2.2996   -0.0281    1.7285 C   0  0  0

+   -0.9924    0.0088   -0.2863 C   0  0  0

+    3.2292    0.0140   -0.8269 C   0  0  0

+   -3.4568   -0.0171    0.9747 C   0  0  0

+   -2.1530    0.0198   -1.0356 C   0  0  0

+    4.5549    0.0317   -1.9476 Cl  0  0  0

+   -3.3838    0.0042   -0.4062 C   0  0  0

+   -4.6257    0.0155   -1.2115 N   0  3  0

+   -4.5627    0.0342   -2.4278 O   0  0  0

+   -5.7106    0.0060   -0.6580 O   0  5  0

+    3.1858    1.9599    0.0000 H   0  0  0

+    3.2041   -1.9380    0.0000 H   0  0  0

+   -2.3001   -0.9249    0.0000 H   0  0  0

+   -0.1094    0.1659    0.0000 H   0  0  0

+   -4.3452   -0.1398    0.0000 H   0  0  0

+   -2.1544    0.9166    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  2  0

+  6 12  2  0

+ 10 13  2  0

+ 11 14  1  0

+ 12 15  1  0

+ 13 16  1  0

+ 16 17  1  0

+ 17 18  2  0

+ 17 19  1  0

+  8 12  1  0

+ 14 16  2  0

+  6 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+523-50-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 22                          1 V2000

+    0.2705   -0.1024   -0.0023 C   0  0  0

+   -1.0714   -0.5000   -0.0015 C   0  0  0

+    0.5739    1.2677   -0.0006 C   0  0  0

+    1.2668   -1.0113    0.0008 O   0  0  0

+   -2.0904    0.4640    0.0012 C   0  0  0

+   -1.7559   -1.7976   -0.0027 C   0  0  0

+   -0.4597    2.2177    0.0016 C   0  0  0

+    1.9781    1.6831   -0.0015 C   0  0  0

+    2.5562   -0.6403    0.0004 C   0  0  0

+   -1.7622    1.8211    0.0022 C   0  0  0

+   -3.2652   -0.1968    0.0014 O   0  0  0

+   -3.0685   -1.5266   -0.0008 C   0  0  0

+    2.9340    0.7181   -0.0040 C   0  0  0

+    3.4213   -1.4978    0.0037 O   0  0  0

+   -1.3146   -2.7329    0.0000 H   0  0  0

+   -0.2301    3.2261    0.0000 H   0  0  0

+    2.2352    2.6848    0.0000 H   0  0  0

+   -2.5145    2.5307    0.0000 H   0  0  0

+   -3.8202   -2.2368    0.0000 H   0  0  0

+    3.9348    0.9787    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  9 13  1  0

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+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+ 10 18  1  0

+ 12 19  1  0

+ 13 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2478-38-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -0.8718    1.2116    0.0018 C   0  0  0

+   -1.5807    0.0120    0.0009 C   0  0  0

+    0.5091    1.1996    0.0017 C   0  0  0

+   -1.5407    2.3957   -0.0030 O   0  0  0

+   -0.8999   -1.2033    0.0000 C   0  0  0

+   -2.9390    0.0277    0.0015 O   0  0  0

+    1.1969   -0.0201    0.0007 C   0  0  0

+   -0.5528    3.4282   -0.0007 C   0  0  0

+    0.4813   -1.2232   -0.0001 C   0  0  0

+   -1.5960   -2.3717   -0.0004 O   0  0  0

+    2.6655   -0.0370    0.0001 C   0  0  0

+   -0.6322   -3.4267   -0.0014 C   0  0  0

+    3.4038   -1.3508   -0.0009 C   0  0  0

+    3.2840    1.0063    0.0004 O   0  0  0

+    1.0400    2.0996    0.0000 H   0  0  0

+   -3.9838    0.0398    0.0000 H   0  0  0

+    0.2022    2.7058    0.0000 H   0  0  0

+    0.1696    4.1832    0.0000 H   0  0  0

+   -1.3078    4.1506    0.0000 H   0  0  0

+    0.9913   -2.1352    0.0000 H   0  0  0

+   -1.4036   -4.1315    0.0000 H   0  0  0

+    0.0726   -4.1981    0.0000 H   0  0  0

+    0.1392   -2.7219    0.0000 H   0  0  0

+    2.4929   -1.8627    0.0000 H   0  0  0

+    3.9157   -2.2617    0.0000 H   0  0  0

+    4.3147   -0.8389    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

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+  7  9  2  0

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+  8 18  1  0

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+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109143-16-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -1.5312    0.0037   -0.2842 C   0  0  0

+   -1.9040    0.3644    1.0210 C   0  0  0

+   -0.1841   -0.1324   -0.6169 C   0  0  0

+   -2.7900   -0.1544   -1.0227 C   0  0  0

+   -3.2520    0.4200    1.0511 O   0  0  0

+   -0.9195    0.5839    1.9765 C   0  0  0

+    0.7825    0.0901    0.3474 C   0  0  0

+   -3.7714    0.1097   -0.1494 C   0  0  0

+    0.4096    0.4478    1.6416 C   0  0  0

+    2.1369   -0.0446    0.0228 N   0  0  0

+   -5.2176    0.0718   -0.4628 N   0  3  0

+    2.8581   -1.2680    0.3825 C   0  0  0

+    2.8337    1.0377   -0.6766 C   0  0  0

+   -6.0353    0.3286    0.4026 O   0  0  0

+   -5.5899   -0.2163   -1.5862 O   0  5  0

+    2.3916   -2.4171   -0.5135 C   0  0  0

+    3.2967    2.0854    0.3377 C   0  0  0

+    3.2792   -3.9228   -0.0709 Cl  0  0  0

+    4.1543    3.4174   -0.5232 Cl  0  0  0

+   -0.1251   -1.0714    0.0000 H   0  0  0

+   -2.8548   -1.0930    0.0000 H   0  0  0

+   -0.9747    1.5231    0.0000 H   0  0  0

+    0.8046    1.3017    0.0000 H   0  0  0

+    3.6329   -1.8017    0.0000 H   0  0  0

+    3.5464   -0.6266    0.0000 H   0  0  0

+    3.3070    0.2246    0.0000 H   0  0  0

+    3.7731    1.0899    0.0000 H   0  0  0

+    1.6168   -1.8834    0.0000 H   0  0  0

+    1.7033   -3.0585    0.0000 H   0  0  0

+    2.8234    2.8985    0.0000 H   0  0  0

+    2.3573    2.0332    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  2  5  1  0

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+  5  8  1  0

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+  9 23  1  0

+ 12 24  1  0

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+ 13 26  1  0

+ 13 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+488-11-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.5742    0.2651   -0.0032 C   0  0  0

+   -0.4864   -0.5684   -0.0020 C   0  0  0

+    0.3648    1.7258   -0.0019 C   0  0  0

+    2.3295   -0.4385    0.0013 Br  0  0  0

+   -0.2780   -2.0221   -0.0034 C   0  0  0

+   -2.2417    0.1351    0.0013 Br  0  0  0

+   -0.7625    2.1776    0.0002 O   0  0  0

+    1.4245    2.5584   -0.0031 O   0  0  0

+   -1.2315   -2.7712   -0.0023 O   0  0  0

+    0.7027   -2.4152    0.0000 H   0  0  0

+    2.2553    3.2112    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

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+  7  3  2  0

+  8  3  1  0

+  9  5  2  0

+  5 10  1  0

+  8 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13395-02-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 37                          1 V2000

+   -0.4312    0.5094    0.0324 C   0  0  0

+   -0.7889   -0.8347    0.0127 C   0  0  0

+    1.0029    0.8013    0.0273 C   0  0  0

+   -1.4605    1.4570    0.0496 C   0  0  0

+    0.1043   -1.9127   -0.0137 C   0  0  0

+   -2.1118   -1.2948    0.0167 C   0  0  0

+    1.9015   -0.2961   -0.0006 C   0  0  0

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+   -2.7862    1.0179    0.0489 C   0  0  0

+   -1.4484    2.8173    0.0678 O   0  0  0

+    1.4383   -1.6325   -0.0211 C   0  0  0

+   -0.6699   -3.0706   -0.0259 N   0  0  0

+   -3.1168   -0.3357    0.0405 C   0  0  0

+   -1.9901   -2.7549   -0.0083 C   0  0  0

+    3.2868   -0.0323   -0.0073 C   0  0  0

+    2.8397    2.3317    0.0430 C   0  0  0

+   -3.6003    2.1173    0.0682 O   0  0  0

+   -2.7697    3.2204   -0.3368 C   0  0  0

+   -2.9136   -3.5480   -0.0125 O   0  0  0

+    3.7355    1.2703    0.0147 C   0  0  0

+    4.1757   -1.0586   -0.0351 O   0  0  0

+    5.4802   -0.4754   -0.0349 C   0  0  0

+    0.8285    2.9118    0.0000 H   0  0  0

+    2.1283   -2.4159    0.0000 H   0  0  0

+   -0.2891   -4.0426    0.0000 H   0  0  0

+   -4.1187   -0.6288    0.0000 H   0  0  0

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+   -2.3512    4.1767    0.0000 H   0  0  0

+   -3.6709    3.7472    0.0000 H   0  0  0

+    4.7617    1.4619    0.0000 H   0  0  0

+    5.9063   -1.4284    0.0000 H   0  0  0

+    6.4332   -0.0493    0.0000 H   0  0  0

+    5.0541    0.4776    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 18 28  1  0

+ 18 29  1  0

+ 20 30  1  0

+ 22 31  1  0

+ 22 32  1  0

+ 22 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+21362-69-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 68 73                          1 V2000

+   -0.8763    1.2894    0.0224 C   0  0  2

+   -1.4793   -0.1042    0.2415 C   0  0  1

+    0.4975    1.2976    0.6662 C   0  0  1

+   -1.7834    2.3204    0.7001 C   0  0  0

+   -2.8673   -0.1816   -0.4011 C   0  0  2

+   -0.5870   -1.2016   -0.3298 C   0  0  0

+    1.3663    0.2767   -0.1177 C   0  0  2

+    1.3050    2.5885    0.4913 C   0  0  0

+   -3.1574    2.2770    0.0347 C   0  0  0

+   -3.7867    0.8902    0.1974 C   0  0  1

+   -3.4639   -1.5479   -0.0646 C   0  0  0

+   -2.7572    0.0054   -1.9157 C   0  0  0

+    0.8455   -1.1062    0.2209 C   0  0  0

+    2.7845    0.5991    0.3407 C   0  0  2

+    1.2357    0.5288   -1.6211 C   0  0  0

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+   -4.9073   -1.6947   -0.4514 C   0  0  2

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+   -5.7330   -0.4780   -0.6942 C   0  0  1

+   -5.9794   -1.2241    0.9377 S   0  0  0

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+    4.1506   -1.7555    0.3821 C   0  0  0

+    5.6774   -0.7779   -1.2452 O   0  0  0

+    5.2764   -0.6155    2.1959 C   0  0  0

+    5.0235   -2.0352    1.6306 C   0  0  0

+    5.0064   -0.5629   -2.4885 C   0  0  0

+   -0.4496    2.2407    0.0000 H   0  0  0

+   -1.9008   -1.0578    0.0000 H   0  0  0

+    0.0630    0.3498    0.0000 H   0  0  0

+   -0.8642    2.8125    0.0000 H   0  0  0

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+   -3.6557    0.5344    0.0000 H   0  0  0

+    0.7666   -2.1458    0.0000 H   0  0  0

+    1.8635   -1.3316    0.0000 H   0  0  0

+    2.7686   -0.4434    0.0000 H   0  0  0

+    2.1615    1.0084    0.0000 H   0  0  0

+    0.7561    1.4546    0.0000 H   0  0  0

+    0.3099    0.0492    0.0000 H   0  0  0

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+ 28 67  1  0

+ 28 68  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7227-92-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -2.1408   -0.0135    0.0037 C   0  0  0

+   -1.6286   -1.2984    0.0031 C   0  0  0

+   -1.2893    1.0772    0.0030 C   0  0  0

+   -3.6061    0.1957   -0.0011 N   0  3  0

+   -0.2635   -1.5002    0.0018 C   0  0  0

+    0.0773    0.8891    0.0018 C   0  0  0

+   -4.0599    1.3259   -0.0007 O   0  0  0

+   -4.3580   -0.7625   -0.0056 O   0  5  0

+    0.6005   -0.4047    0.0011 C   0  0  0

+    1.9588   -0.5986    0.0003 N   0  0  0

+    2.7552    0.4163   -0.0004 N   0  0  0

+    4.1421    0.2183   -0.0012 N   0  0  0

+    4.6880   -1.1412   -0.0013 C   0  0  0

+    5.0465    1.3708   -0.0020 C   0  0  0

+   -2.2722   -2.1123    0.0000 H   0  0  0

+   -1.6795    2.0386    0.0000 H   0  0  0

+    0.1196   -2.4645    0.0000 H   0  0  0

+    0.7148    1.7078    0.0000 H   0  0  0

+    3.7251   -1.5278    0.0000 H   0  0  0

+    5.0746   -2.1041    0.0000 H   0  0  0

+    5.6509   -0.7546    0.0000 H   0  0  0

+    5.8628    0.7302    0.0000 H   0  0  0

+    5.6871    2.1871    0.0000 H   0  0  0

+    4.2302    2.0114    0.0000 H   0  0  0

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+ 14 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+194-69-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    1.0497   -0.4982    0.0021 C   0  0  0

+   -0.2559    0.0457    0.0014 C   0  0  0

+    2.2324    0.3603    0.0009 C   0  0  0

+    1.2220   -1.8957   -0.0019 C   0  0  0

+   -1.3607   -0.8297    0.0020 C   0  0  0

+   -0.4609    1.4403   -0.0005 C   0  0  0

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+    0.0929   -2.7392   -0.0067 C   0  0  0

+    2.5259   -2.4408   -0.0017 C   0  0  0

+   -2.7088   -0.2569    0.0012 C   0  0  0

+   -1.1602   -2.2187    0.0030 C   0  0  0

+   -1.7028    1.9716   -0.0017 C   0  0  0

+    3.6210   -1.6519    0.0031 C   0  0  0

+    4.6525    0.5718    0.0001 C   0  0  0

+    3.2550    2.5192   -0.0007 C   0  0  0

+   -2.8513    1.1497   -0.0002 C   0  0  0

+   -3.8469   -1.0678    0.0013 C   0  0  0

+    4.5140    1.9282   -0.0013 C   0  0  0

+   -4.1388    1.7070   -0.0010 C   0  0  0

+   -5.0857   -0.4942    0.0000 C   0  0  0

+   -5.2297    0.8889   -0.0005 C   0  0  0

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+    0.2230   -3.7835    0.0000 H   0  0  0

+    2.6458   -3.4863    0.0000 H   0  0  0

+   -1.9914   -2.8641    0.0000 H   0  0  0

+   -1.8167    3.0178    0.0000 H   0  0  0

+    4.5756   -2.0949    0.0000 H   0  0  0

+    5.6116    0.1386    0.0000 H   0  0  0

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+   -3.7495   -2.1157    0.0000 H   0  0  0

+    5.3724    2.5370    0.0000 H   0  0  0

+   -4.2621    2.7521    0.0000 H   0  0  0

+   -5.9419   -1.1061    0.0000 H   0  0  0

+   -6.1941    1.3101    0.0000 H   0  0  0

+  1  2  1  0

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+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1319-69-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 18                          1 V2000

+   -3.7727   -1.1259   -0.0614 P   0  0  0

+   -4.7452   -0.0074    0.5672 O   0  0  0

+   -2.6502   -1.3827    0.8684 O   0  0  0

+   -4.5999   -2.4876   -0.2930 O   0  0  0

+   -3.1939   -0.6035   -1.4700 O   0  0  0

+   -5.8030    0.1952   -0.3720 C   0  0  0

+   -6.7683    1.2526    0.1674 C   0  0  0

+   -7.9009    1.4696   -0.8382 C   0  0  0

+   -7.3143    0.8089    1.4112 O   0  0  0

+   -8.8025    2.4572   -0.3344 O   0  0  0

+    6.7202    0.0155    0.1040 K   0  3  0

+   15.3669    0.4775   -0.0417 K   0  3  0

+   -6.5891   -0.1655    0.0000 H   0  0  0

+   -5.6991   -0.6634    0.0000 H   0  0  0

+   -6.3460    2.0074    0.0000 H   0  0  0

+   -8.6870    1.1089    0.0000 H   0  0  0

+   -7.7970    0.6110    0.0000 H   0  0  0

+   -7.9855    0.2634    0.0000 H   0  0  0

+   -9.3856    3.0960    0.0000 H   0  0  0

+   -5.0489   -3.2268    0.0000 H   0  0  0

+   -2.5518   -0.0240    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

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+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+  4 20  1  0

+  5 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+143-16-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 39                          1 V2000

+    0.0000   -0.4655   -0.0051 N   0  0  0

+   -1.1786    0.4113    0.0045 C   0  0  0

+    1.1786    0.4113    0.0045 C   0  0  0

+   -2.4488   -0.4416   -0.0048 C   0  0  0

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+   -3.6763    0.4717    0.0051 C   0  0  0

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+   -4.9465   -0.3812   -0.0041 C   0  0  0

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+   -6.1740    0.5321    0.0058 C   0  0  0

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+   -7.4443   -0.3208   -0.0035 C   0  0  0

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+   -4.2032   -1.2554    0.0000 H   0  0  0

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+    5.7311   -1.2185    0.0000 H   0  0  0

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+   -6.9172    1.4064    0.0000 H   0  0  0

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+   -8.3970   -0.9604    0.0000 H   0  0  0

+   -6.8047   -1.2735    0.0000 H   0  0  0

+    6.8047   -1.2735    0.0000 H   0  0  0

+    8.3970   -0.9604    0.0000 H   0  0  0

+    8.0839    0.6319    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 37  1  0

+ 13 38  1  0

+ 13 39  1  0

+ 13 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2872-48-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -0.4706    0.5634    0.1111 C   0  0  0

+   -0.3376   -0.8448    0.0973 C   0  0  0

+    0.7300    1.4081    0.2243 C   0  0  0

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+    0.9973   -1.4506    0.1960 C   0  0  0

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+    2.0617    0.7996    0.0154 C   0  0  0

+    0.6279    2.5915    0.4858 O   0  0  0

+   -2.8711    0.3149   -0.1018 C   0  0  0

+   -1.8778    2.5186    0.0252 N   0  0  0

+    2.1926   -0.6012    0.0017 C   0  0  0

+    1.1181   -2.6374    0.4353 O   0  0  0

+   -2.7391   -1.0576   -0.1046 C   0  0  0

+   -1.3555   -3.0293   -0.0250 N   0  0  0

+    3.1853    1.5996   -0.1684 C   0  0  0

+   -4.1041    0.8740   -0.1993 O   0  0  0

+    3.4447   -1.1749   -0.1950 C   0  0  0

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+   -5.0388   -0.2022   -0.3000 C   0  0  0

+    4.5514   -0.3649   -0.3758 C   0  0  0

+   -1.0331    3.1282    0.0000 H   0  0  0

+   -2.8281    2.9453    0.0000 H   0  0  0

+   -3.5904   -1.6580    0.0000 H   0  0  0

+   -2.2081   -3.6278    0.0000 H   0  0  0

+   -0.4109   -3.4684    0.0000 H   0  0  0

+    3.0939    2.6373    0.0000 H   0  0  0

+    3.5498   -2.2113    0.0000 H   0  0  0

+    5.2760    1.6098    0.0000 H   0  0  0

+   -5.8253    0.4809    0.0000 H   0  0  0

+   -5.7219   -0.9887    0.0000 H   0  0  0

+   -4.2523   -0.8853    0.0000 H   0  0  0

+    5.5014   -0.7924    0.0000 H   0  0  0

+  1  2  1  0

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+ 18 28  1  0

+ 19 29  1  0

+ 19 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6264-66-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+   -2.5692   -0.3494    0.8037 C   0  0  0

+   -3.1051   -0.3989   -0.4831 C   0  0  0

+   -1.4159    0.3810    1.0434 C   0  0  0

+   -3.1982   -1.0314    1.8522 N   0  0  0

+   -2.4833    0.2820   -1.5177 C   0  0  0

+   -4.2719   -1.1373   -0.7299 N   0  0  0

+   -0.7978    1.0606    0.0037 C   0  0  0

+   -1.3326    1.0098   -1.2748 C   0  0  0

+    0.3334    1.7775    0.2386 O   0  0  0

+    1.3771    0.9135    0.1245 C   0  0  0

+    2.6585    1.3264    0.4586 C   0  0  0

+    1.1590   -0.3824   -0.3206 C   0  0  0

+    3.7192    0.4493    0.3430 C   0  0  0

+    2.2184   -1.2604   -0.4367 C   0  0  0

+    3.5026   -0.8460   -0.1078 C   0  0  0

+    4.5767   -1.7349   -0.2256 N   0  0  0

+   -0.7665   -0.3921    0.0000 H   0  0  0

+   -4.1833   -0.8097    0.0000 H   0  0  0

+   -2.8977   -1.9954    0.0000 H   0  0  0

+   -3.1317    1.0560    0.0000 H   0  0  0

+   -5.1661   -0.6684    0.0000 H   0  0  0

+   -4.2309   -2.1462    0.0000 H   0  0  0

+   -1.6592    1.9652    0.0000 H   0  0  0

+    2.8488    2.3180    0.0000 H   0  0  0

+    0.2126   -0.7343    0.0000 H   0  0  0

+    4.6652    0.8022    0.0000 H   0  0  0

+    2.0278   -2.2520    0.0000 H   0  0  0

+    4.4081   -2.7304    0.0000 H   0  0  0

+    5.5231   -1.3831    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3268-49-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    1.0191   -0.5402   -0.2113 C   0  0  0

+   -0.1510    0.4451   -0.1783 C   0  0  0

+    2.3060    0.2151   -0.4222 C   0  0  0

+   -1.7000   -0.4640    0.0756 S   0  0  0

+    3.1848    0.1530    0.4037 O   0  0  0

+   -2.8787    0.9148    0.0722 C   0  0  0

+    0.1856   -1.3285    0.0000 H   0  0  0

+    1.7080   -1.4576    0.0000 H   0  0  0

+    0.6825    1.2334    0.0000 H   0  0  0

+   -0.8399    1.3625    0.0000 H   0  0  0

+    2.0443    1.3321    0.0000 H   0  0  0

+   -2.0067    1.6603    0.0000 H   0  0  0

+   -3.6242    1.7868    0.0000 H   0  0  0

+   -3.7507    0.1693    0.0000 H   0  0  0

+  1  2  1  0

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+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+94740-40-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+   -1.2764    0.8094   -0.2379 C   0  0  2

+   -2.2523   -0.2816   -0.1007 N   0  0  0

+   -0.0469    0.4883    0.5721 C   0  0  0

+   -1.9382    2.0885    0.3166 C   0  0  0

+   -3.4720    0.2519    0.5327 C   0  0  0

+   -2.0635   -1.5580   -0.4903 C   0  0  0

+    1.1650    0.8997    0.1494 N   0  0  0

+   -0.1475   -0.1378    1.6005 O   0  0  0

+   -3.4529    1.7680    0.2153 C   0  0  0

+   -3.1552   -2.5770   -0.2876 C   0  0  0

+   -1.0151   -1.8865   -1.0039 O   0  0  0

+    2.3726    0.4719    0.8598 C   0  0  0

+    1.2614    1.6701   -0.8807 N   0  0  0

+    2.8793   -0.8144    0.2599 C   0  0  0

+    2.3566    2.0418   -1.2628 O   0  0  0

+    3.9831   -1.3965    0.7542 O   0  0  0

+    2.2918   -1.3216   -0.6661 O   0  0  0

+   -0.6764    1.5599    0.0000 H   0  0  0

+   -1.0487    2.4519    0.0000 H   0  0  0

+   -2.2205    3.0070    0.0000 H   0  0  0

+   -4.4227    0.3915    0.0000 H   0  0  0

+   -3.7367   -0.6718    0.0000 H   0  0  0

+   -3.5820    2.7201    0.0000 H   0  0  0

+   -4.4120    1.7093    0.0000 H   0  0  0

+   -3.8108   -1.8746    0.0000 H   0  0  0

+   -3.8576   -3.2326    0.0000 H   0  0  0

+   -2.4996   -3.2794    0.0000 H   0  0  0

+    3.3245    0.6028    0.0000 H   0  0  0

+    2.4703    1.4278    0.0000 H   0  0  0

+    4.8330   -1.8447    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  5  9  1  0

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+ 10 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+514-78-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 94 95                          1 V2000

+   11.4339    0.2137   -0.1905 C   0  0  0

+   12.1183    1.2977    0.5997 C   0  0  0

+   12.0193   -1.0222   -0.3473 C   0  0  0

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+   11.6883    1.2099    2.0653 C   0  0  0

+   13.2623   -1.3140    0.2136 C   0  0  0

+   11.3019   -2.0825   -1.1423 C   0  0  0

+    9.0315    0.1383   -0.0835 C   0  0  0

+   14.0055   -0.2769    1.0147 C   0  0  0

+   13.7509   -2.4164    0.0548 O   0  0  0

+    7.7830    0.3885   -0.6604 C   0  0  0

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+    7.6970    1.0138   -2.0288 C   0  0  0

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+  -14.7314    0.8992    0.0000 H   0  0  0

+  -14.6827   -0.4041    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+ 41 93  1  0

+ 41 94  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+53940-49-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -0.5580   -0.5564    0.4657 C   0  0  0

+   -2.0210   -0.4410    0.8083 C   0  0  0

+    0.2188    0.5832    0.3643 C   0  0  0

+    0.0057   -1.8013    0.2591 C   0  0  0

+   -2.8373   -0.3079   -0.4789 C   0  0  0

+    1.5637    0.4789    0.0495 C   0  0  0

+    1.3477   -1.9124   -0.0556 C   0  0  0

+   -4.3226   -0.1908   -0.1310 C   0  0  0

+   -3.5265    0.9439   -0.4784 O   0  0  0

+    2.1301   -0.7745   -0.1643 C   0  0  0

+    2.3289    1.5987   -0.0511 O   0  0  0

+    3.4500   -0.8820   -0.4737 O   0  0  0

+    1.4721    2.7100    0.2192 C   0  0  0

+   -2.6524   -1.2586    0.0000 H   0  0  0

+   -1.6024   -1.3854    0.0000 H   0  0  0

+   -0.2282    1.5144    0.0000 H   0  0  0

+   -0.5895   -2.6455    0.0000 H   0  0  0

+   -2.9611   -1.3334    0.0000 H   0  0  0

+    1.7904   -2.8457    0.0000 H   0  0  0

+   -5.2598    0.2437    0.0000 H   0  0  0

+   -4.5845   -1.1900    0.0000 H   0  0  0

+    4.4796   -0.9659    0.0000 H   0  0  0

+    2.2902    3.3407    0.0000 H   0  0  0

+    0.8414    3.5281    0.0000 H   0  0  0

+    0.6540    2.0793    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  8 20  1  0

+  8 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13365-37-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 44                          1 V2000

+    0.6010    0.0188   -0.5621 C   0  0  0

+    1.1974   -1.2228   -0.2649 C   0  0  0

+    1.3419    1.1851   -0.2874 C   0  0  0

+   -0.6623    0.0896   -1.1084 N   0  0  0

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+    2.6426    1.0703    0.2703 C   0  0  0

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+   -3.0354    0.2375   -0.5220 C   0  0  0

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+ 21 40  1  0

+ 21 41  1  0

+ 21 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+56600-58-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+    0.3621   -0.1356    0.0845 C   0  0  0

+   -0.1398   -1.4492    0.0855 C   0  0  0

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+   -2.5276   -0.5370   -0.0289 C   0  0  0

+   -2.0315   -2.8194    0.0301 O   0  0  0

+    2.1067   -2.2949    0.1938 C   0  0  0

+    4.0879   -0.7701    0.2514 C   0  0  0

+    2.4508    2.0418    1.1908 O   0  0  0

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+   -2.9075    1.8512   -0.1045 C   0  0  0

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+    4.6518   -0.7154   -1.1699 C   0  0  0

+   -4.2711    1.6218   -0.1640 C   0  0  0

+   -4.7658    0.3305   -0.1355 C   0  0  0

+    0.3770   -3.5009    0.0000 H   0  0  0

+    2.7675   -3.1018    0.0000 H   0  0  0

+    4.5011    0.1875    0.0000 H   0  0  0

+    3.4489    0.0542    0.0000 H   0  0  0

+   -2.5417    2.8279    0.0000 H   0  0  0

+   -4.2807   -1.7215    0.0000 H   0  0  0

+    4.7525   -1.7535    0.0000 H   0  0  0

+    5.6899   -0.6147    0.0000 H   0  0  0

+    4.5511    0.3227    0.0000 H   0  0  0

+   -4.9316    2.4290    0.0000 H   0  0  0

+   -5.7964    0.1702    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  2  0

+  7 14  1  0

+  8 15  2  0

+  8 16  1  0

+  9 17  1  0

+ 11 18  1  0

+ 14 19  1  0

+ 17 20  2  0

+ 18 21  2  0

+  7 13  1  0

+  9 11  2  0

+ 20 21  1  0

+  6 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 17 26  1  0

+ 18 27  1  0

+ 19 28  1  0

+ 19 29  1  0

+ 19 30  1  0

+ 20 31  1  0

+ 21 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111-46-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+    0.0000    0.0629    0.0000 O   0  0  0

+   -1.1088    0.9149   -0.2945 C   0  0  0

+    1.1088    0.9149    0.2945 C   0  0  0

+   -2.3357    0.0609   -0.6204 C   0  0  0

+    2.3357    0.0609    0.6204 C   0  0  0

+   -2.6538   -0.7639    0.5024 O   0  0  0

+    2.6538   -0.7639   -0.5024 O   0  0  0

+   -0.3881    1.6767    0.0000 H   0  0  0

+   -1.7929    1.7098    0.0000 H   0  0  0

+    1.7929    1.7098    0.0000 H   0  0  0

+    0.3881    1.6767    0.0000 H   0  0  0

+   -2.6282    1.0680    0.0000 H   0  0  0

+   -3.3835    0.1057    0.0000 H   0  0  0

+    3.3835    0.1057    0.0000 H   0  0  0

+    2.6282    1.0680    0.0000 H   0  0  0

+   -3.0312   -1.7424    0.0000 H   0  0  0

+    3.0312   -1.7424    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+151378-32-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 42                          1 V2000

+   -0.9523    0.9727    0.1805 C   0  0  1

+   -1.1432   -0.5159    0.1697 C   0  0  0

+    0.5072    1.1637   -0.0353 C   0  0  0

+   -2.1626    1.7969   -0.1917 C   0  0  2

+   -1.5980    1.8268    1.1348 O   0  0  0

+    0.1050   -1.1256    0.2968 C   0  0  0

+   -2.3161   -1.1853   -0.0917 C   0  0  0

+    1.1223   -0.0926    0.1268 C   0  0  0

+    1.2429    2.3040   -0.3412 C   0  0  0

+   -3.4986    1.0480   -0.1024 C   0  0  1

+    0.1483   -2.5166    0.4287 C   0  0  0

+   -3.4910   -0.3928   -0.5638 C   0  0  1

+   -2.2658   -2.5589    0.0512 C   0  0  0

+    2.5318   -0.1992    0.0495 C   0  0  0

+    2.6018    2.2014   -0.4494 C   0  0  0

+   -3.9947    1.1168    1.2360 O   0  0  0

+   -1.0620   -3.1922    0.3269 C   0  0  0

+   -3.5525   -0.4362   -1.9908 O   0  0  0

+    3.2655    0.9797   -0.2472 C   0  0  0

+    3.2037   -1.4080    0.2543 C   0  0  0

+    4.6680    0.8987   -0.3319 C   0  0  0

+    4.5635   -1.4458    0.1656 C   0  0  0

+    5.2901   -0.2936   -0.1272 C   0  0  0

+   -2.4521    2.7963    0.0000 H   0  0  0

+    0.7798    3.2358    0.0000 H   0  0  0

+   -3.6916    2.0704    0.0000 H   0  0  0

+    1.0537   -3.0293    0.0000 H   0  0  0

+   -4.4161    0.0835    0.0000 H   0  0  0

+   -3.1465   -3.1130    0.0000 H   0  0  0

+    3.1670    3.0750    0.0000 H   0  0  0

+   -5.0253    1.2597    0.0000 H   0  0  0

+   -1.0491   -4.2326    0.0000 H   0  0  0

+   -4.4026   -1.0361    0.0000 H   0  0  0

+    2.6637   -2.2974    0.0000 H   0  0  0

+    5.2328    1.7726    0.0000 H   0  0  0

+    5.0534   -2.3638    0.0000 H   0  0  0

+    6.3297   -0.3361    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  2  0

+  3  9  1  0

+  4 10  1  0

+  6 11  1  0

+  7 12  1  0

+  7 13  2  0

+  8 14  1  0

+  9 15  2  0

+ 10 16  1  0

+ 11 17  2  0

+ 12 18  1  0

+ 14 19  2  0

+ 14 20  1  0

+ 19 21  1  0

+ 20 22  2  0

+ 21 23  2  0

+  4  5  1  0

+  6  8  1  0

+ 10 12  1  0

+ 13 17  1  0

+ 15 19  1  0

+ 22 23  1  0

+  4 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+133502-50-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 53                          1 V2000

+    0.0003   -0.4991   -0.0042 C   0  0  0

+   -1.2717    0.2366   -0.0013 C   0  0  0

+    1.2734    0.2346   -0.0039 C   0  0  0

+   -0.0008   -1.9070   -0.0013 C   0  0  0

+   -1.8558    0.6356   -1.2115 C   0  0  0

+   -1.9075    0.5364    1.2112 C   0  0  0

+    1.9114    0.5359   -1.2153 C   0  0  0

+    1.8505    0.6403    1.2070 C   0  0  0

+   -1.2171   -2.6117   -0.1432 C   0  0  0

+    1.2150   -2.6131    0.1376 C   0  0  0

+   -3.0379    1.3186   -1.2041 C   0  0  0

+   -3.0897    1.2199    1.2092 C   0  0  0

+    3.0939    1.2182   -1.2103 C   0  0  0

+    3.0336    1.3224    1.2025 C   0  0  0

+   -1.2205   -3.9652   -0.1408 C   0  0  0

+    1.2163   -3.9666    0.1406 C   0  0  0

+   -3.6639    1.6191    0.0042 C   0  0  0

+    3.6668    1.6150   -0.0035 C   0  0  0

+   -0.0030   -4.6754    0.0043 C   0  0  0

+   -4.8670    2.3144    0.0069 N   0  0  0

+    4.8705    2.3093   -0.0033 N   0  0  0

+   -0.0040   -6.0013    0.0070 N   0  0  0

+   -5.5269    2.6315    1.2759 C   0  0  0

+   -5.4755    2.7304   -1.2591 C   0  0  0

+    5.4747    2.7275    1.2641 C   0  0  0

+    5.5354    2.6231   -1.2704 C   0  0  0

+   -1.3152    1.4948    0.0000 H   0  0  0

+   -2.3784   -0.3629    0.0000 H   0  0  0

+    2.3822   -0.3634    0.0000 H   0  0  0

+    1.3045    1.4961    0.0000 H   0  0  0

+   -2.0960   -2.1037    0.0000 H   0  0  0

+    2.0945   -2.1062    0.0000 H   0  0  0

+   -2.5640    2.2163    0.0000 H   0  0  0

+   -3.6340    0.3630    0.0000 H   0  0  0

+    3.6370    0.3606    0.0000 H   0  0  0

+    2.5667    2.2238    0.0000 H   0  0  0

+   -2.1014   -4.4697    0.0000 H   0  0  0

+    2.0964   -4.4724    0.0000 H   0  0  0

+   -0.0048   -7.0164    0.0000 H   0  0  0

+   -5.0872    3.5465    0.0000 H   0  0  0

+   -6.4419    3.0712    0.0000 H   0  0  0

+   -5.9666    1.7165    0.0000 H   0  0  0

+   -4.9026    3.5684    0.0000 H   0  0  0

+   -6.3135    3.3033    0.0000 H   0  0  0

+   -6.0484    1.8924    0.0000 H   0  0  0

+    6.0524    1.8928    0.0000 H   0  0  0

+    6.3094    3.3052    0.0000 H   0  0  0

+    4.8970    3.5622    0.0000 H   0  0  0

+    5.9687    1.7051    0.0000 H   0  0  0

+    6.4534    3.0564    0.0000 H   0  0  0

+    5.1021    3.5411    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  2  0

+  6 12  1  0

+  7 13  2  0

+  8 14  1  0

+  9 15  2  0

+ 10 16  2  0

+ 11 17  1  0

+ 13 18  1  0

+ 15 19  1  0

+ 17 20  1  0

+ 18 21  1  0

+ 19 22  2  0

+ 20 23  1  0

+ 20 24  1  0

+ 21 25  1  0

+ 21 26  1  0

+ 12 17  2  0

+ 14 18  2  0

+ 16 19  1  0

+  5 27  1  0

+  6 28  1  0

+  7 29  1  0

+  8 30  1  0

+  9 31  1  0

+ 10 32  1  0

+ 11 33  1  0

+ 12 34  1  0

+ 13 35  1  0

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+ 15 37  1  0

+ 16 38  1  0

+ 22 39  1  0

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+ 24 43  1  0

+ 24 44  1  0

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+ 25 46  1  0

+ 25 47  1  0

+ 25 48  1  0

+ 26 49  1  0

+ 26 50  1  0

+ 26 51  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+115453-72-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    2.5219    0.2808   -0.0590 C   0  0  0

+    1.3266   -0.6218    0.1071 C   0  0  0

+    2.6172    1.4152    1.3392 Cl  0  0  0

+    4.0228   -0.7160   -0.1276 Cl  0  0  0

+    2.3558    1.2230   -1.5872 Cl  0  0  0

+    0.1059   -0.1116    0.0971 C   0  0  0

+    1.5513   -2.3311    0.3115 Cl  0  0  0

+   -1.2955   -1.1790    0.1369 S   0  0  0

+   -0.1152    1.6095    0.0448 Cl  0  0  0

+   -2.6289    0.0504    0.1052 C   0  0  0

+   -3.9817   -0.6636    0.1338 C   0  0  1

+   -5.0895    0.3577    0.1075 C   0  0  0

+   -4.0970   -1.5414   -1.0385 N   0  0  0

+   -5.5773    0.8486    1.2576 O   0  0  0

+   -5.5386    0.7348   -0.9490 O   0  0  0

+   -1.7763    0.7870    0.0000 H   0  0  0

+   -3.2642    0.9809    0.0000 H   0  0  0

+   -3.0568   -1.3071    0.0000 H   0  0  0

+   -5.1378   -1.9729    0.0000 H   0  0  0

+   -3.2029   -2.2270    0.0000 H   0  0  0

+   -6.3715    1.6478    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  6  8  1  0

+  6  9  1  0

+  8 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 11 13  1  0

+ 12 14  1  0

+ 12 15  2  0

+ 10 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 13 19  1  0

+ 13 20  1  0

+ 14 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+85-40-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.2890    0.6862    0.1456 C   0  0  0

+   -0.2174   -0.7078   -0.5039 C   0  0  0

+    1.1084    1.1629    0.0924 C   0  0  0

+   -1.4827    1.4461   -0.3021 C   0  0  0

+    1.1807   -1.1054   -0.0894 C   0  0  0

+   -1.3515   -1.5348    0.0644 C   0  0  0

+    1.8799    0.0427    0.0845 N   0  0  0

+    1.4886    2.3136    0.0622 O   0  0  0

+   -2.6796    0.5885    0.0661 C   0  0  0

+    1.5965   -2.2343    0.0597 O   0  0  0

+   -2.5720   -0.6911    0.2659 C   0  0  0

+   -0.1643    1.7286    0.0000 H   0  0  0

+   -0.0331   -1.7413    0.0000 H   0  0  0

+   -0.8110    2.2529    0.0000 H   0  0  0

+   -2.1976    2.2149    0.0000 H   0  0  0

+   -2.0412   -2.3262    0.0000 H   0  0  0

+   -0.6421   -2.3086    0.0000 H   0  0  0

+    2.9293    0.0721    0.0000 H   0  0  0

+   -3.6327    1.0286    0.0000 H   0  0  0

+   -3.4805   -1.2172    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+  5  7  1  0

+  9 11  2  0

+  1 12  1  0

+  2 13  1  0

+  4 14  1  0

+  4 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+872-50-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.3598    0.6389   -0.0283 C   0  0  0

+   -0.3183   -0.7046   -0.0325 N   0  0  0

+    1.0403    1.2029   -0.1303 C   0  0  0

+   -1.3726    1.3024    0.0417 O   0  0  0

+    1.0604   -1.1952   -0.1435 C   0  0  0

+   -1.4979   -1.5683    0.0622 C   0  0  0

+    1.9569    0.0085    0.2223 C   0  0  0

+    1.9678    1.7896    0.0000 H   0  0  0

+    0.5398    2.1797    0.0000 H   0  0  0

+    0.5916   -2.1876    0.0000 H   0  0  0

+    2.0014   -1.7602    0.0000 H   0  0  0

+   -2.1463   -0.6828    0.0000 H   0  0  0

+   -2.3834   -2.2167    0.0000 H   0  0  0

+   -0.8495   -2.4538    0.0000 H   0  0  0

+    2.7732   -0.7252    0.0000 H   0  0  0

+    2.7625    0.7539    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  5  7  1  0

+  3  8  1  0

+  3  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+61166-04-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.5252   -0.4293   -0.0018 C   0  0  0

+   -0.9218   -0.7134   -0.0008 C   0  0  0

+    0.6570    0.9668   -0.0009 C   0  0  0

+    1.6595   -1.2381    0.0019 C   0  0  0

+   -1.5722    0.5294    0.0005 C   0  0  0

+   -1.6670   -1.8903   -0.0017 C   0  0  0

+   -0.6119    1.5248    0.0004 N   0  0  0

+    1.9277    1.5341   -0.0015 C   0  0  0

+    2.9161   -0.6580   -0.0003 C   0  0  0

+   -2.9635    0.5706    0.0016 C   0  0  0

+   -3.0437   -1.8290   -0.0013 C   0  0  0

+   -0.8950    2.9621    0.0016 C   0  0  0

+    3.0450    0.7283   -0.0029 C   0  0  0

+    4.0590   -1.4662    0.0033 N   0  0  0

+   -3.6883   -0.6014    0.0014 C   0  0  0

+    1.5621   -2.2775    0.0000 H   0  0  0

+   -1.1841   -2.8158    0.0000 H   0  0  0

+    2.0345    2.5726    0.0000 H   0  0  0

+   -3.4582    1.4899    0.0000 H   0  0  0

+   -3.6034   -2.7102    0.0000 H   0  0  0

+    0.1293    3.1638    0.0000 H   0  0  0

+   -1.0967    3.9864    0.0000 H   0  0  0

+   -1.9193    2.7604    0.0000 H   0  0  0

+    3.9954    1.1603    0.0000 H   0  0  0

+    3.9632   -2.5057    0.0000 H   0  0  0

+    5.0072   -1.0294    0.0000 H   0  0  0

+   -4.7316   -0.5647    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

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+  7 12  1  0

+  8 13  2  0

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+  5  7  1  0

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+ 11 15  1  0

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+  8 18  1  0

+ 10 19  1  0

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+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-69-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.5177   -0.2787    0.0023 C   0  0  0

+    0.4185   -1.3134    0.0012 C   0  0  0

+   -0.1216    0.9889    0.0015 N   0  0  0

+   -1.9609   -0.5958   -0.0018 C   0  0  0

+    1.7660   -1.0001   -0.0007 C   0  0  0

+    1.1553    1.3130   -0.0003 C   0  0  0

+   -2.8549    0.3835   -0.0008 C   0  0  0

+    2.1356    0.3379   -0.0015 C   0  0  0

+    0.1085   -2.3033    0.0000 H   0  0  0

+   -2.2747   -1.5845    0.0000 H   0  0  0

+    2.4843   -1.7485    0.0000 H   0  0  0

+    1.4291    2.3135    0.0000 H   0  0  0

+   -2.5411    1.3722    0.0000 H   0  0  0

+   -3.8680    0.1609    0.0000 H   0  0  0

+    3.1382    0.6038    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  8  2  0

+  2  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+14861-17-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    0.4413    0.4614    1.0503 C   0  0  0

+   -0.7463    0.9056    1.5399 O   0  0  0

+    0.9132    0.9364   -0.1664 C   0  0  0

+    1.1864   -0.4625    1.7677 C   0  0  0

+   -1.7228    0.2539    0.8537 C   0  0  0

+    2.1213    0.4835   -0.6618 C   0  0  0

+   -0.0138    2.0974   -1.0645 Cl  0  0  0

+    2.3937   -0.9125    1.2686 C   0  0  0

+   -3.0526    0.6030    1.0405 C   0  0  0

+   -1.3885   -0.7554   -0.0370 C   0  0  0

+    2.8600   -0.4424    0.0539 C   0  0  0

+   -4.0447   -0.0579    0.3437 C   0  0  0

+   -2.3797   -1.4175   -0.7348 C   0  0  0

+    4.3770   -1.0103   -0.5706 Cl  0  0  0

+   -3.7111   -1.0724   -0.5444 C   0  0  0

+   -4.7158   -1.7426   -1.2509 N   0  0  0

+    0.6637   -1.1878    0.0000 H   0  0  0

+    2.6466    1.2070    0.0000 H   0  0  0

+    2.5856   -1.7857    0.0000 H   0  0  0

+   -3.1999    1.4848    0.0000 H   0  0  0

+   -0.5430   -1.0460    0.0000 H   0  0  0

+   -4.8897    0.2341    0.0000 H   0  0  0

+   -2.2305   -2.2990    0.0000 H   0  0  0

+   -5.5174   -1.3466    0.0000 H   0  0  0

+   -4.6580   -2.6348    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  2  0

+  6 11  1  0

+  9 12  2  0

+ 10 13  1  0

+ 11 14  1  0

+ 12 15  1  0

+ 15 16  1  0

+  8 11  2  0

+ 13 15  2  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 16 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+53-70-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+   -1.3876   -0.1649   -0.0019 C   0  0  0

+   -2.8497   -0.3049   -0.0016 C   0  0  0

+   -0.8203    1.1346    0.0000 C   0  0  0

+   -0.5684   -1.2866    0.0018 C   0  0  0

+   -3.6543    0.8547    0.0006 C   0  0  0

+   -3.4528   -1.5643   -0.0030 C   0  0  0

+    0.5673    1.2868   -0.0003 C   0  0  0

+   -1.6900    2.3071    0.0026 C   0  0  0

+    0.8188   -1.1343    0.0015 C   0  0  0

+   -3.0321    2.1742    0.0029 C   0  0  0

+   -5.0495    0.7203    0.0009 C   0  0  0

+   -4.8154   -1.6633   -0.0022 C   0  0  0

+    1.3861    0.1653   -0.0022 C   0  0  0

+    1.6891   -2.3068    0.0055 C   0  0  0

+   -5.6102   -0.5239   -0.0009 C   0  0  0

+    2.8486    0.3055   -0.0020 C   0  0  0

+    3.0308   -2.1738    0.0053 C   0  0  0

+    3.6535   -0.8538   -0.0034 C   0  0  0

+    3.4506    1.5651    0.0002 C   0  0  0

+    5.0483   -0.7212   -0.0031 C   0  0  0

+    4.8236    1.6632    0.0009 C   0  0  0

+    5.6138    0.5209   -0.0014 C   0  0  0

+   -0.9909   -2.2447    0.0000 H   0  0  0

+   -2.8629   -2.4295    0.0000 H   0  0  0

+    0.9899    2.2449    0.0000 H   0  0  0

+   -1.2659    3.2645    0.0000 H   0  0  0

+   -3.6358    3.0298    0.0000 H   0  0  0

+   -5.6594    1.5715    0.0000 H   0  0  0

+   -5.2658   -2.6087    0.0000 H   0  0  0

+    1.2652   -3.2643    0.0000 H   0  0  0

+   -6.6528   -0.6210    0.0000 H   0  0  0

+    3.6345   -3.0294    0.0000 H   0  0  0

+    2.8609    2.4305    0.0000 H   0  0  0

+    5.6560   -1.5740    0.0000 H   0  0  0

+    5.2764    2.6074    0.0000 H   0  0  0

+    6.6568    0.6139    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  2  0

+  9 14  1  0

+ 11 15  2  0

+ 13 16  1  0

+ 14 17  2  0

+ 16 18  1  0

+ 16 19  2  0

+ 18 20  2  0

+ 19 21  1  0

+ 20 22  1  0

+  8 10  1  0

+  9 13  1  0

+ 12 15  1  0

+ 17 18  1  0

+ 21 22  2  0

+  4 23  1  0

+  6 24  1  0

+  7 25  1  0

+  8 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 17 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1241-94-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 53                          1 V2000

+   -0.5108   -0.8667    0.1313 P   0  0  0

+   -1.5549   -2.0680   -0.1113 O   0  0  0

+   -0.9364   -0.0432    1.4476 O   0  0  0

+    0.9673   -1.4726    0.3319 O   0  0  0

+   -0.5184    0.0376   -1.0403 O   0  0  0

+   -2.7417   -1.4957   -0.4440 C   0  0  0

+   -1.0862    1.2533    1.0686 C   0  0  0

+    1.8705   -0.3652    0.3366 C   0  0  0

+   -2.9768   -1.0928   -1.7508 C   0  0  0

+   -3.7223   -1.3184    0.5209 C   0  0  0

+   -2.2331    1.6532    0.3988 C   0  0  0

+   -0.0945    2.1802    1.3561 C   0  0  0

+    3.3095   -0.8811    0.4005 C   0  0  0

+   -4.1839   -0.5113   -2.0865 C   0  0  0

+   -4.9281   -0.7363    0.1801 C   0  0  0

+   -2.3828    2.9719    0.0145 C   0  0  0

+   -0.2490    3.4973    0.9697 C   0  0  0

+    4.2791    0.2890    0.2230 C   0  0  0

+    3.5537   -1.5444    1.7575 C   0  0  0

+   -5.1577   -0.3306   -1.1214 C   0  0  0

+   -1.3909    3.8924    0.2970 C   0  0  0

+    5.0421    0.1239   -1.0928 C   0  0  0

+    4.1843   -2.9222    1.5455 C   0  0  0

+    6.0915    1.2305   -1.2162 C   0  0  0

+    6.8545    1.0654   -2.5320 C   0  0  0

+    2.3085    0.5242    0.0000 H   0  0  0

+    1.0363    0.1705    0.0000 H   0  0  0

+   -2.3041   -0.3645    0.0000 H   0  0  0

+   -4.0288   -2.2612    0.0000 H   0  0  0

+   -3.0076    1.0343    0.0000 H   0  0  0

+    0.8364    1.8391    0.0000 H   0  0  0

+    2.6115   -1.5851    0.0000 H   0  0  0

+   -3.8756    0.4309    0.0000 H   0  0  0

+   -5.6059   -1.4598    0.0000 H   0  0  0

+   -3.3124    3.3163    0.0000 H   0  0  0

+    0.5236    4.1185    0.0000 H   0  0  0

+    4.6401    1.2123    0.0000 H   0  0  0

+    3.4249    0.7922    0.0000 H   0  0  0

+    2.5728   -1.4008    0.0000 H   0  0  0

+    2.9589   -2.3375    0.0000 H   0  0  0

+   -5.9648    0.2451    0.0000 H   0  0  0

+   -1.5951    4.8625    0.0000 H   0  0  0

+    4.6606   -0.7911    0.0000 H   0  0  0

+    5.8730   -0.4169    0.0000 H   0  0  0

+    3.2828   -3.3348    0.0000 H   0  0  0

+    4.5969   -3.8237    0.0000 H   0  0  0

+    5.0858   -2.5096    0.0000 H   0  0  0

+    6.4730    2.1455    0.0000 H   0  0  0

+    5.2606    1.7713    0.0000 H   0  0  0

+    6.6448    0.0964    0.0000 H   0  0  0

+    7.8235    0.8557    0.0000 H   0  0  0

+    7.0642    2.0344    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  1  0

+  6 10  2  0

+  7 11  2  0

+  7 12  1  0

+  8 13  1  0

+  9 14  2  0

+ 10 15  1  0

+ 11 16  1  0

+ 12 17  2  0

+ 13 18  1  0

+ 13 19  1  0

+ 14 20  1  0

+ 16 21  2  0

+ 18 22  1  0

+ 19 23  1  0

+ 22 24  1  0

+ 24 25  1  0

+ 15 20  2  0

+ 17 21  1  0

+  8 26  1  0

+  8 27  1  0

+  9 28  1  0

+ 10 29  1  0

+ 11 30  1  0

+ 12 31  1  0

+ 13 32  1  0

+ 14 33  1  0

+ 15 34  1  0

+ 16 35  1  0

+ 17 36  1  0

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+ 23 45  1  0

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+ 23 47  1  0

+ 24 48  1  0

+ 24 49  1  0

+ 25 50  1  0

+ 25 51  1  0

+ 25 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84-60-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.1505    0.8947    0.0803 C   0  0  0

+   -1.3691   -0.4967    0.0795 C   0  0  0

+    0.2216    1.4186    0.2351 C   0  0  0

+   -2.2273    1.7653   -0.0703 C   0  0  0

+   -0.2216   -1.4190    0.2332 C   0  0  0

+   -2.6579   -0.9921   -0.0663 C   0  0  0

+    1.3690    0.4967    0.0788 C   0  0  0

+    0.4065    2.5930    0.4873 O   0  0  0

+   -3.5046    1.2612   -0.2199 C   0  0  0

+    1.1504   -0.8950    0.0781 C   0  0  0

+   -0.4064   -2.5938    0.4837 O   0  0  0

+   -3.7246   -0.1101   -0.2113 C   0  0  0

+    2.6572    0.9923   -0.0674 C   0  0  0

+    2.2276   -1.7652   -0.0689 C   0  0  0

+   -4.9849   -0.5927   -0.3546 O   0  0  0

+    3.7244    0.1104   -0.2134 C   0  0  0

+    3.5057   -1.2608   -0.2138 C   0  0  0

+    4.9846    0.5932   -0.3565 O   0  0  0

+   -2.0701    2.7918    0.0000 H   0  0  0

+   -2.8254   -2.0169    0.0000 H   0  0  0

+   -4.3140    1.9117    0.0000 H   0  0  0

+    2.8244    2.0172    0.0000 H   0  0  0

+    2.0706   -2.7917    0.0000 H   0  0  0

+   -5.9547   -0.9640    0.0000 H   0  0  0

+    4.3154   -1.9110    0.0000 H   0  0  0

+    5.9543    0.9647    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  2  0

+  7 13  2  0

+ 10 14  2  0

+ 12 15  1  0

+ 13 16  1  0

+ 14 17  1  0

+ 16 18  1  0

+  7 10  1  0

+  9 12  1  0

+ 16 17  2  0

+  4 19  1  0

+  6 20  1  0

+  9 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+103302-38-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.6797   -0.8165    0.3490 C   0  0  2

+   -0.6798   -0.8165   -0.3490 C   0  0  2

+    0.8638    0.4679    1.1131 C   0  0  0

+    1.7161   -0.9430   -0.6267 O   0  0  0

+   -0.8638    0.4679   -1.1131 C   0  0  0

+   -1.7161   -0.9429    0.6267 O   0  0  0

+    0.3670    1.6048    0.6378 C   0  0  0

+   -0.3669    1.6048   -0.6378 C   0  0  0

+    0.6232   -1.7453    0.0000 H   0  0  0

+   -0.6234   -1.7453    0.0000 H   0  0  0

+    1.7859    0.5930    0.0000 H   0  0  0

+    2.6398   -1.0557    0.0000 H   0  0  0

+   -1.7859    0.5930    0.0000 H   0  0  0

+   -2.6398   -1.0556    0.0000 H   0  0  0

+    0.8765    2.3835    0.0000 H   0  0  0

+   -0.8764    2.3835    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  8  1  0

+  1  9  1  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98114-60-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 10                          1 V2000

+   -4.2371   -0.2758   -0.2729 N   0  0  0

+   -5.1921    0.5836    0.4311 C   0  0  0

+   -3.2182   -0.7573    0.3548 N   0  0  0

+   -5.2404    1.9544   -0.2467 C   0  0  0

+   -2.4243   -1.4718   -0.2305 O   0  0  0

+    6.8678    0.1929    0.0083 K   0  3  0

+   -6.0745    0.7816    0.0000 H   0  0  0

+   -5.6071   -0.2199    0.0000 H   0  0  0

+   -4.3366    1.9862    0.0000 H   0  0  0

+   -5.2722    2.8582    0.0000 H   0  0  0

+   -6.1442    1.9226    0.0000 H   0  0  0

+   -1.7521   -2.0768    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  1  0

+  3  5  1  0

+  2  7  1  0

+  2  8  1  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+239-35-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 30                          1 V2000

+    0.4168    0.3655    0.0038 C   0  0  0

+   -0.3789   -0.7795    0.0021 C   0  0  0

+    1.8178    0.2947    0.0017 C   0  0  0

+   -0.7340    1.7157    0.0012 S   0  0  0

+   -1.8411   -0.5490    0.0037 C   0  0  0

+    0.2850   -2.0382   -0.0004 C   0  0  0

+    2.4402   -0.9792   -0.0020 C   0  0  0

+    2.6169    1.4477    0.0029 C   0  0  0

+   -2.2497    0.7937   -0.0021 C   0  0  0

+   -2.8602   -1.5261    0.0025 C   0  0  0

+    1.6321   -2.1322   -0.0013 C   0  0  0

+    3.8402   -1.0628   -0.0040 C   0  0  0

+    3.9741    1.3298    0.0003 C   0  0  0

+   -3.5812    1.1568   -0.0051 C   0  0  0

+   -4.1814   -1.1575    0.0043 C   0  0  0

+    4.5846    0.0784   -0.0024 C   0  0  0

+   -4.5558    0.1779   -0.0072 C   0  0  0

+   -0.2894   -2.9196    0.0000 H   0  0  0

+    2.1697    2.3999    0.0000 H   0  0  0

+   -2.6039   -2.5464    0.0000 H   0  0  0

+    2.0848   -3.0818    0.0000 H   0  0  0

+    4.3134   -2.0023    0.0000 H   0  0  0

+    4.5696    2.1970    0.0000 H   0  0  0

+   -3.8523    2.1732    0.0000 H   0  0  0

+   -4.9248   -1.9018    0.0000 H   0  0  0

+    5.6346    0.0132    0.0000 H   0  0  0

+   -5.5738    0.4432    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  2  1  0

+  7  3  2  0

+  8  3  1  0

+  9  4  1  0

+ 10  5  2  0

+ 11  6  2  0

+ 12  7  1  0

+ 13  8  2  0

+ 14  9  2  0

+ 15 10  1  0

+ 16 12  2  0

+ 17 14  1  0

+  5  9  1  0

+  7 11  1  0

+ 13 16  1  0

+ 15 17  2  0

+  6 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63521-85-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 67 71                          1 V2000

+   -0.4088    1.8240    0.7074 C   0  0  0

+   -0.7193    0.5932    0.1862 C   0  0  0

+    0.9305    2.1879    0.8984 C   0  0  0

+   -1.4621    2.8270    1.1025 C   0  0  0

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+ 38 67  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+37797-31-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 43                          1 V2000

+    1.6973    0.5348   -0.5001 C   0  0  0

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+ 23 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+16234-96-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 50 53                          1 V2000

+   -3.0853    1.6418    0.6774 C   0  0  0

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+ 30 50  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98151-91-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+    0.0678   -0.1052   -0.0945 C   0  0  0

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+ 20 35  1  0

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+ 24 37  1  0

+ 25 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17455-23-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 76 78                          1 V2000

+    5.1942    0.7614    0.4845 C   0  0  0

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+ 32 76  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+830-07-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.0921    0.1108   -0.0035 C   0  0  0

+   -1.0336   -0.6298   -0.0028 O   0  0  0

+   -0.2662    1.4251   -0.0010 C   0  0  0

+    1.4678   -0.4093   -0.0009 C   0  0  0

+   -2.1026    0.1833    0.0001 C   0  0  0

+   -1.6740    1.4612    0.0013 C   0  0  0

+    2.4971    0.4329   -0.0019 C   0  0  0

+   -3.5182   -0.2523    0.0009 N   0  3  0

+    3.8825   -0.0908    0.0007 N   0  3  0

+   -4.4104    0.5768    0.0036 O   0  0  0

+   -3.7900   -1.4395   -0.0011 O   0  5  0

+    4.8252    0.6806   -0.0002 O   0  0  0

+    4.0792   -1.2928    0.0037 O   0  5  0

+    0.3575    2.2203    0.0000 H   0  0  0

+    1.6310   -1.4066    0.0000 H   0  0  0

+   -2.2536    2.2891    0.0000 H   0  0  0

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+  3 14  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+52-90-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+   -0.1633   -0.1212   -0.4458 C   0  0  0

+   -1.5871    0.1115   -0.0100 C   0  0  0

+    0.7905    0.5155    0.5669 C   0  0  0

+    0.0957   -1.5652   -0.5216 N   0  0  0

+   -2.2435    1.2084   -0.4194 O   0  0  0

+   -2.1377   -0.6893    0.7078 O   0  0  0

+    2.5043    0.2354    0.0424 S   0  0  0

+   -0.3793    0.8760    0.0000 H   0  0  0

+    1.2209    1.4407    0.0000 H   0  0  0

+    0.0159    1.1797    0.0000 H   0  0  0

+   -0.6840   -2.2234    0.0000 H   0  0  0

+    1.0556   -1.9114    0.0000 H   0  0  0

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+  4 12  1  0

+  5 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63449-41-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 68 67                          1 V2000

+    4.4803   -5.1849    0.1330 C   0  0  0

+    2.9816   -5.2740    0.2638 C   0  0  0

+    5.2582   -4.9390    1.2491 C   0  0  0

+    5.0774   -5.3546   -1.1019 C   0  0  0

+    2.3843   -3.9691   -0.0499 N   0  3  0

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+    6.4524   -5.2729   -1.2219 C   0  0  0

+    0.9460   -4.0049    0.2468 C   0  0  0

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+ 24 67  1  0

+ 25 68  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7097-60-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 35                          1 V2000

+   -9.4247   -0.5182    0.0491 I   0  0  0

+  -10.8618    0.6504    0.6901 O   0  0  0

+   -8.0554   -0.3333    1.0455 O   0  0  0

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+  1  2  1  0

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+ 19 35  1  0

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+ 21 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+835-64-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -1.7442   -2.1080   -0.0005 O   0  0  0

+   -2.3598   -0.8981    0.0008 C   0  0  0

+   -1.5991    0.2781    0.0009 C   0  0  0

+   -3.7438   -0.8214   -0.0037 C   0  0  0

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+   -4.3691    0.4104   -0.0029 C   0  0  0

+    0.6764    1.2446   -0.0005 N   0  0  0

+    0.5947   -0.9303    0.0041 O   0  0  0

+   -3.6207    1.5755    0.0025 C   0  0  0

+    1.9608    0.8036   -0.0019 C   0  0  0

+    1.9055   -0.5999    0.0011 C   0  0  0

+    3.2009    1.4462   -0.0021 C   0  0  0

+    3.0798   -1.3356    0.0036 C   0  0  0

+    4.3575    0.6985   -0.0031 C   0  0  0

+    4.2980   -0.6869   -0.0004 C   0  0  0

+   -1.2738   -3.0325    0.0000 H   0  0  0

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+  2  1  1  0

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+ 10 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78-38-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 24                          1 V2000

+    0.0000   -0.1066   -0.1977 P   0  0  0

+   -1.3146    0.1659    0.6910 O   0  0  0

+    1.3146    0.1659    0.6910 O   0  0  0

+    0.0000   -1.8383   -0.7676 C   0  0  0

+    0.0000    0.7982   -1.3689 O   0  0  0

+   -2.3037    0.7039   -0.1888 C   0  0  0

+    2.3037    0.7039   -0.1889 C   0  0  0

+    0.0000   -2.7736    0.4432 C   0  0  0

+   -3.5856    0.9869    0.5971 C   0  0  0

+    3.5856    0.9869    0.5970 C   0  0  0

+   -0.8527   -1.3460    0.0000 H   0  0  0

+   -0.8527   -2.3306    0.0000 H   0  0  0

+   -1.5155    1.2940    0.0000 H   0  0  0

+   -2.5115    1.6663    0.0000 H   0  0  0

+    2.5115    1.6663    0.0000 H   0  0  0

+    1.5155    1.2940    0.0000 H   0  0  0

+   -0.9846   -2.7736    0.0000 H   0  0  0

+    0.0000   -3.7582    0.0000 H   0  0  0

+    0.9846   -2.7736    0.0000 H   0  0  0

+   -3.3733    1.9483    0.0000 H   0  0  0

+   -4.5470    1.1991    0.0000 H   0  0  0

+   -3.7978    0.0255    0.0000 H   0  0  0

+    3.7978    0.0255    0.0000 H   0  0  0

+    4.5470    1.1991    0.0000 H   0  0  0

+    3.3733    1.9483    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  1  0

+  7 10  1  0

+  4 11  1  0

+  4 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84-79-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -1.3138    0.9232    0.2169 C   0  0  0

+   -2.0674   -0.2079   -0.1490 C   0  0  0

+    0.0629    0.7351    0.7299 C   0  0  0

+   -1.8646    2.1898    0.0876 C   0  0  0

+   -1.4591   -1.5490   -0.0097 C   0  0  0

+   -3.3599   -0.0508   -0.6318 C   0  0  0

+    0.7203   -0.5675    0.5690 C   0  0  0

+    0.6432    1.6514    1.2797 O   0  0  0

+   -3.1552    2.3320   -0.4017 C   0  0  0

+    0.0035   -1.6575    0.2182 C   0  0  0

+   -2.1468   -2.5473   -0.0803 O   0  0  0

+   -3.8989    1.2216   -0.7503 C   0  0  0

+    2.2050   -0.6896    0.7968 C   0  0  0

+    0.6214   -2.8529    0.0739 O   0  0  0

+    2.9339   -0.4428   -0.4989 C   0  0  0

+    3.7933    0.5417   -0.5896 C   0  0  0

+    4.5223    0.7885   -1.8853 C   0  0  0

+    4.0530    1.4275    0.6016 C   0  0  0

+   -1.2699    2.9966    0.0000 H   0  0  0

+   -3.9629   -0.8514    0.0000 H   0  0  0

+   -3.5780    3.2408    0.0000 H   0  0  0

+   -4.8967    1.3164    0.0000 H   0  0  0

+    1.7515   -1.5835    0.0000 H   0  0  0

+    2.8613   -1.4472    0.0000 H   0  0  0

+    1.0817   -3.7433    0.0000 H   0  0  0

+    3.4914   -1.2758    0.0000 H   0  0  0

+    4.8437   -0.1609    0.0000 H   0  0  0

+    5.4717    1.1099    0.0000 H   0  0  0

+    4.2009    1.7379    0.0000 H   0  0  0

+    5.0148    1.1455    0.0000 H   0  0  0

+    4.3350    2.3893    0.0000 H   0  0  0

+    3.0912    1.7095    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  7 13  1  0

+ 10 14  1  0

+ 13 15  1  0

+ 15 16  2  0

+ 16 17  1  0

+ 16 18  1  0

+  7 10  2  0

+  9 12  2  0

+  4 19  1  0

+  6 20  1  0

+  9 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+589-15-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -2.4304    0.0121   -1.2356 C   0  0  0

+   -3.5176   -0.0039    0.4023 Br  0  0  0

+   -0.9688    0.0085   -0.8685 C   0  0  0

+   -0.2988   -1.1902   -0.7119 C   0  0  0

+   -0.2971    1.2043   -0.6940 C   0  0  0

+    1.0421   -1.1941   -0.3756 C   0  0  0

+    1.0433    1.2015   -0.3577 C   0  0  0

+    1.7131    0.0019   -0.1957 C   0  0  0

+    3.5471   -0.0027    0.2649 Br  0  0  0

+   -1.9190    0.9046    0.0000 H   0  0  0

+   -2.9527    0.8983    0.0000 H   0  0  0

+   -0.8206   -2.0767    0.0000 H   0  0  0

+   -0.8157    2.0926    0.0000 H   0  0  0

+    1.5606   -2.0825    0.0000 H   0  0  0

+    1.5649    2.0881    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  5  2  0

+  8  6  2  0

+  9  8  1  0

+  7  8  1  0

+  1 10  1  0

+  1 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+119613-62-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 45                          1 V2000

+    1.0828   -0.0650    0.3163 C   0  0  0

+   -0.3023    0.1632    0.2476 C   0  0  0

+    2.0040    1.0841    0.6046 C   0  0  1

+    1.5639   -1.3262    0.1286 C   0  0  0

+   -1.1721   -0.9206   -0.0013 C   0  0  0

+   -0.8297    1.4639    0.4245 C   0  0  0

+    3.4455    0.9056    0.1684 C   0  0  2

+    2.5195    1.6984   -0.5778 O   0  0  0

+    0.7026   -2.3916   -0.1155 C   0  0  0

+    3.0503   -1.5721    0.1740 C   0  0  1

+   -2.6145   -0.6669   -0.0639 C   0  0  0

+   -0.6474   -2.2018   -0.1811 C   0  0  0

+   -2.1563    1.6978    0.3664 C   0  0  0

+    0.1111    2.6122    0.6839 C   0  0  0

+    3.7778   -0.4160   -0.5038 C   0  0  1

+    3.4755   -1.6703    1.5347 O   0  0  0

+   -3.0797    0.6539    0.1255 C   0  0  0

+   -3.5278   -1.6949   -0.3050 C   0  0  0

+    0.2167    3.4788   -0.5725 C   0  0  0

+    3.4009   -0.3579   -1.8810 O   0  0  0

+   -4.4576    0.9072    0.0706 C   0  0  0

+   -4.8637   -1.4153   -0.3544 C   0  0  0

+   -5.3258   -0.1181   -0.1653 C   0  0  0

+    1.2066    1.7382    0.0000 H   0  0  0

+    4.3223    1.4486    0.0000 H   0  0  0

+    1.0810   -3.3510    0.0000 H   0  0  0

+    2.8500   -2.5838    0.0000 H   0  0  0

+   -1.2804   -3.0160    0.0000 H   0  0  0

+   -2.4964    2.6714    0.0000 H   0  0  0

+    0.6494    1.7325    0.0000 H   0  0  0

+    1.1189    2.8312    0.0000 H   0  0  0

+    4.7963   -0.5779    0.0000 H   0  0  0

+    4.4804   -1.9024    0.0000 H   0  0  0

+   -3.2043   -2.6742    0.0000 H   0  0  0

+    1.2405    3.3541    0.0000 H   0  0  0

+    0.3414    4.5026    0.0000 H   0  0  0

+   -0.8071    3.6035    0.0000 H   0  0  0

+    2.3816   -0.2008    0.0000 H   0  0  0

+   -4.8046    1.8784    0.0000 H   0  0  0

+   -5.5418   -2.1924    0.0000 H   0  0  0

+   -6.3404    0.0667    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+  6 14  1  0

+  7 15  1  0

+ 10 16  1  0

+ 11 17  2  0

+ 11 18  1  0

+ 14 19  1  0

+ 15 20  1  0

+ 17 21  1  0

+ 18 22  2  0

+ 21 23  2  0

+  7  8  1  0

+  9 12  2  0

+ 10 15  1  0

+ 13 17  1  0

+ 22 23  1  0

+  3 24  1  0

+  7 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 20 38  1  0

+ 21 39  1  0

+ 22 40  1  0

+ 23 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4424-06-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 51                          1 V2000

+    0.6964   -0.0791   -0.0011 C   0  0  0

+   -0.6961    0.0823   -0.0007 C   0  0  0

+    1.5376    1.0580    0.0001 C   0  0  0

+    1.2547   -1.3784    0.0032 C   0  0  0

+   -1.5367   -1.0551   -0.0015 C   0  0  0

+   -1.2555    1.3812    0.0009 C   0  0  0

+    2.9991    0.8549   -0.0004 C   0  0  0

+    0.9691    2.3243    0.0008 C   0  0  0

+    2.7190   -1.5131    0.0026 C   0  0  0

+    0.4104   -2.4819    0.0073 C   0  0  0

+   -2.9983   -0.8528   -0.0012 C   0  0  0

+   -0.9689   -2.3216   -0.0030 C   0  0  0

+   -2.7200    1.5147    0.0013 C   0  0  0

+   -0.4105    2.4840    0.0017 C   0  0  0

+    3.5107   -0.4216   -0.0020 N   0  0  0

+    3.9864    1.7231    0.0004 N   0  0  0

+    3.2211   -2.6203    0.0063 O   0  0  0

+   -3.5115    0.4229    0.0000 N   0  0  0

+   -3.9841   -1.7227   -0.0022 N   0  0  0

+   -3.2226    2.6217    0.0027 O   0  0  0

+    4.8935   -0.3045   -0.0022 C   0  0  0

+    5.1728    1.0732   -0.0006 C   0  0  0

+   -4.8941    0.3037   -0.0004 C   0  0  0

+   -5.1713   -1.0745   -0.0018 C   0  0  0

+    5.9335   -1.2212   -0.0035 C   0  0  0

+    6.5050    1.5036   -0.0004 C   0  0  0

+   -5.9360    1.2184    0.0007 C   0  0  0

+   -6.5025   -1.5077   -0.0026 C   0  0  0

+    7.2391   -0.7742   -0.0033 C   0  0  0

+    7.5163    0.5854   -0.0017 C   0  0  0

+   -7.2405    0.7683    0.0003 C   0  0  0

+   -7.5158   -0.5917   -0.0019 C   0  0  0

+    1.5840    3.1641    0.0000 H   0  0  0

+    0.8167   -3.4401    0.0000 H   0  0  0

+   -1.5842   -3.1611    0.0000 H   0  0  0

+   -0.8166    3.4423    0.0000 H   0  0  0

+    5.7305   -2.2420    0.0000 H   0  0  0

+    6.7244    2.5210    0.0000 H   0  0  0

+   -5.7352    2.2397    0.0000 H   0  0  0

+   -6.7197   -2.5256    0.0000 H   0  0  0

+    8.0209   -1.4613    0.0000 H   0  0  0

+    8.5055    0.9091    0.0000 H   0  0  0

+   -8.0236    1.4539    0.0000 H   0  0  0

+   -8.5044   -0.9172    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  2  0

+  7 15  1  0

+  7 16  2  0

+  9 17  2  0

+ 11 18  1  0

+ 11 19  2  0

+ 13 20  2  0

+ 15 21  1  0

+ 16 22  1  0

+ 18 23  1  0

+ 19 24  1  0

+ 21 25  1  0

+ 22 26  1  0

+ 23 27  1  0

+ 24 28  1  0

+ 25 29  2  0

+ 26 30  2  0

+ 27 31  2  0

+ 28 32  2  0

+  8 14  1  0

+  9 15  1  0

+ 10 12  1  0

+ 13 18  1  0

+ 21 22  2  0

+ 23 24  2  0

+ 29 30  1  0

+ 31 32  1  0

+  8 33  1  0

+ 10 34  1  0

+ 12 35  1  0

+ 14 36  1  0

+ 25 37  1  0

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+ 27 39  1  0

+ 28 40  1  0

+ 29 41  1  0

+ 30 42  1  0

+ 31 43  1  0

+ 32 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+627-30-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+   -0.6429   -0.2436    0.0000 C   0  0  0

+   -1.9612    0.5331   -0.0001 C   0  0  0

+    0.5287    0.7405    0.0000 C   0  0  0

+   -3.0554   -0.3860   -0.0002 O   0  0  0

+    2.0821   -0.1747    0.0002 Cl  0  0  0

+   -1.3334   -1.1602    0.0000 H   0  0  0

+    0.1898   -1.0333    0.0000 H   0  0  0

+   -1.2707    1.4497    0.0000 H   0  0  0

+   -2.7939    1.3228    0.0000 H   0  0  0

+    1.2192    1.6571    0.0000 H   0  0  0

+   -0.3040    1.5302    0.0000 H   0  0  0

+   -3.9341   -1.1241    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  1  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+527-61-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.1416    0.0000    0.0013 C   0  0  0

+   -0.4031   -1.2792    0.0007 C   0  0  0

+   -0.4031    1.2792    0.0007 C   0  0  0

+   -2.3560    0.0000   -0.0029 O   0  0  0

+    0.9370   -1.2792    0.0000 C   0  0  0

+   -1.1566   -2.5843    0.0013 C   0  0  0

+    0.9370    1.2792    0.0001 C   0  0  0

+   -1.1566    2.5843    0.0014 C   0  0  0

+    1.6756    0.0000   -0.0006 C   0  0  0

+    2.8900    0.0000   -0.0007 O   0  0  0

+    1.4909   -2.2386    0.0000 H   0  0  0

+   -2.1160   -2.0304    0.0000 H   0  0  0

+   -1.7105   -3.5437    0.0000 H   0  0  0

+   -0.1972   -3.1382    0.0000 H   0  0  0

+    1.4909    2.2386    0.0000 H   0  0  0

+   -0.1972    3.1382    0.0000 H   0  0  0

+   -1.7105    3.5437    0.0000 H   0  0  0

+   -2.1160    2.0304    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  1  0

+  9 10  2  0

+  7  9  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1083-57-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 33                          1 V2000

+    0.2110    0.5987   -0.4439 C   0  0  0

+    0.5251   -0.7014   -0.8158 C   0  0  0

+    1.1998    1.4351    0.0570 C   0  0  0

+   -1.1020    1.0686   -0.5795 N   0  0  0

+    1.8208   -1.1621   -0.6872 C   0  0  0

+    2.4947    0.9733    0.1850 C   0  0  0

+   -2.1203    0.3981   -0.0051 C   0  0  0

+    2.8079   -0.3262   -0.1868 C   0  0  0

+   -3.5426    0.8287   -0.2559 C   0  0  0

+   -1.8921   -0.5519    0.7136 O   0  0  0

+    4.0832   -0.7806   -0.0601 O   0  0  0

+   -4.4964   -0.0922    0.5077 C   0  0  0

+    4.8544    0.2971    0.4747 C   0  0  0

+   -5.9403    0.3451    0.2531 C   0  0  0

+   -4.3201   -1.4376    0.0596 O   0  0  0

+    6.3078   -0.1503    0.6430 C   0  0  0

+   -0.2249   -1.3768    0.0000 H   0  0  0

+    1.0193    2.4281    0.0000 H   0  0  0

+   -1.2221    2.0707    0.0000 H   0  0  0

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+  1  2  2  0

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+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+22603-58-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+    0.0250   -1.2306    0.0025 C   0  0  0

+   -1.1924   -0.5793   -0.0191 C   0  0  0

+    1.2039   -0.4957    0.0198 C   0  0  0

+    0.0738   -2.7100    0.0133 N   0  3  0

+   -1.2390    0.8030   -0.0239 C   0  0  0

+   -2.4718   -1.3756   -0.0379 C   0  0  0

+    1.1535    0.8922    0.0154 C   0  0  0

+    2.4371   -1.1513    0.0412 N   0  0  0

+    0.1086   -3.3259   -1.0369 O   0  0  0

+    0.0790   -3.3114    1.0725 O   0  5  0

+   -0.0677    1.5373   -0.0071 C   0  0  0

+   -2.5459    1.4977   -0.0475 N   0  3  0

+    2.4070    1.6793    0.0333 N   0  3  0

+   -2.8816    2.1302   -1.0328 O   0  0  0

+   -3.2855    1.4369    0.9183 O   0  5  0

+    2.5881    2.5165    0.8992 O   0  0  0

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+   -3.0197   -0.4953    0.0000 H   0  0  0

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+   -1.9239   -2.2559    0.0000 H   0  0  0

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+ 11 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106-89-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+   -0.8726   -0.0682   -0.5098 C   0  0  0

+   -2.2359   -0.6111   -0.0765 C   0  0  0

+   -1.8266    0.7314    0.1920 O   0  0  0

+    0.2025   -0.5526    0.4651 C   0  0  0

+    1.8090    0.0872   -0.0456 Cl  0  0  0

+   -0.3131    0.8234    0.0000 H   0  0  0

+   -3.2859   -0.5365    0.0000 H   0  0  0

+   -2.0744   -1.6513    0.0000 H   0  0  0

+   -0.4590   -1.3714    0.0000 H   0  0  0

+    0.8270   -1.3999    0.0000 H   0  0  0

+  1  2  1  0

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+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  4  9  1  0

+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+584-79-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 49                          1 V2000

+    2.4939   -0.2496    0.0717 C   0  0  0

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+ 22 47  1  0

+ 22 48  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+52671-42-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.1322   -1.0237   -0.0823 C   0  0  0

+   -1.1006   -1.5561   -0.2543 O   0  0  0

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+   -2.4426    1.8063    0.1048 C   0  0  0

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+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+58152-03-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 82 84                          1 V2000

+   -0.6389   -0.1122    0.1402 C   0  0  1

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+ 39 82  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+134998-77-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+   -0.1631    0.4201   -0.0030 C   0  0  0

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+  5 12  2  0

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+  7 11  2  0

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+ 15 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 23 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+122367-97-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 52                          1 V2000

+   -0.0382    0.7184   -0.4921 C   0  0  0

+   -0.8459   -0.4183   -0.4197 C   0  0  0

+    1.3592    0.7427   -0.4143 C   0  0  0

+   -0.5127    2.0925   -0.6564 C   0  0  0

+   -2.3247   -0.2001   -0.5369 C   0  0  2

+   -0.1825   -1.5928   -0.2529 C   0  0  0

+    1.7086    2.0536   -0.5353 N   0  0  0

+    2.0107   -0.4777   -0.2445 C   0  0  0

+    0.5774    2.8438   -0.6771 C   0  0  0

+   -1.9967    2.3363   -0.7524 C   0  0  0

+   -2.7179    1.1879   -0.0306 C   0  0  1

+   -3.0566   -1.2682    0.2841 C   0  0  0

+    1.2097   -1.6102   -0.1685 C   0  0  0

+    3.0841    2.5576   -0.5179 C   0  0  0

+   -4.1662    1.3809   -0.1770 N   0  0  0

+   -4.5628   -0.9998    0.2303 C   0  0  2

+    2.0614   -3.2825    0.0640 Br  0  0  0

+    3.4892    2.8848    0.9207 C   0  0  0

+   -4.8320    0.4268    0.7149 C   0  0  0

+   -4.4677    2.7226    0.3396 C   0  0  0

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+    4.0131    2.0773    0.0000 H   0  0  0

+   -5.5827   -0.7686    0.0000 H   0  0  0

+    4.0046    1.9748    0.0000 H   0  0  0

+   -5.5083    1.2245    0.0000 H   0  0  0

+   -5.7760   -0.0232    0.0000 H   0  0  0

+   -3.4473    2.9519    0.0000 H   0  0  0

+   -4.6970    3.7430    0.0000 H   0  0  0

+   -5.4881    2.4933    0.0000 H   0  0  0

+   -6.1341   -1.3746    0.0000 H   0  0  0

+   -5.9087   -2.8364    0.0000 H   0  0  0

+   -4.4469   -2.6110    0.0000 H   0  0  0

+    5.4513    2.5071    0.0000 H   0  0  0

+    5.7243    4.0865    0.0000 H   0  0  0

+    4.2718    5.2942    0.0000 H   0  0  0

+    2.7685    4.7421    0.0000 H   0  0  0

+  1  2  2  0

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+  7  9  1  0

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+ 22 45  1  0

+ 22 46  1  0

+ 23 47  1  0

+ 23 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2303-17-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 31                          1 V2000

+    3.2304   -0.0901    0.1838 N   0  0  0

+    2.1554    0.4604   -0.4144 C   0  0  0

+    4.5436    0.5476    0.0612 C   0  0  0

+    3.0846   -1.3230    0.9616 C   0  0  0

+    0.5490   -0.2019   -0.1221 S   0  0  0

+    2.2942    1.4143   -1.1559 O   0  0  0

+    4.9945    0.5096   -1.4004 C   0  0  0

+    4.4501    2.0016    0.5283 C   0  0  0

+    3.9052   -2.4375    0.3095 C   0  0  0

+    3.5859   -1.0883    2.3880 C   0  0  0

+   -0.8947    0.5374   -0.9254 C   0  0  0

+   -2.1367   -0.2092   -0.5121 C   0  0  0

+   -3.1068    0.4226    0.1102 C   0  0  0

+   -2.2863   -1.9039   -0.8579 Cl  0  0  0

+   -2.9573    2.1173    0.4561 Cl  0  0  0

+   -4.5377   -0.4374    0.5864 Cl  0  0  0

+    4.7424   -0.5209    0.0000 H   0  0  0

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+    3.0300   -3.0819    0.0000 H   0  0  0

+    4.5496   -3.3127    0.0000 H   0  0  0

+    4.7804   -1.7931    0.0000 H   0  0  0

+    4.0467   -2.0726    0.0000 H   0  0  0

+    4.5702   -0.6275    0.0000 H   0  0  0

+    3.1251   -0.1040    0.0000 H   0  0  0

+   -0.2295    1.3969    0.0000 H   0  0  0

+   -1.6168    1.3497    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 10 28  1  0

+ 10 29  1  0

+ 10 30  1  0

+ 11 31  1  0

+ 11 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109-16-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 41                          1 V2000

+   -3.8682    0.1124   -0.5367 O   0  0  0

+   -4.7538   -0.8843   -0.3383 C   0  0  0

+   -3.0542    0.1317   -1.7389 C   0  0  0

+   -5.5777   -0.9039    0.8784 C   0  0  0

+   -4.8709   -1.7668   -1.1658 O   0  0  0

+   -2.1409    1.3591   -1.7166 C   0  0  0

+   -5.4325    0.1902    1.9044 C   0  0  0

+   -6.4520   -1.8880    1.0742 C   0  0  0

+   -1.2928    1.3009   -0.5680 O   0  0  0

+   -0.4686    2.4677   -0.6036 C   0  0  0

+    0.4686    2.4672    0.6057 C   0  0  0

+    1.2928    1.3004    0.5691 O   0  0  0

+    2.1409    1.3576    1.7178 C   0  0  0

+    3.0542    0.1302    1.7390 C   0  0  0

+    3.8682    0.1119    0.5368 O   0  0  0

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+    5.5777   -0.9032   -0.8791 C   0  0  0

+    4.8709   -1.7678    1.1642 O   0  0  0

+    5.4325    0.1919   -1.9042 C   0  0  0

+    6.4520   -1.8871   -1.0758 C   0  0  0

+   -3.2166   -0.6800    0.0000 H   0  0  0

+   -2.2979   -0.2048    0.0000 H   0  0  0

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+   -4.6119    0.0813    0.0000 H   0  0  0

+   -5.3236    1.0108    0.0000 H   0  0  0

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+   -7.2628   -1.7213    0.0000 H   0  0  0

+   -6.1910   -2.6735    0.0000 H   0  0  0

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+   -1.2277    2.7978    0.0000 H   0  0  0

+    1.2278    2.7970    0.0000 H   0  0  0

+    0.3004    3.2777    0.0000 H   0  0  0

+    2.8867    1.7168    0.0000 H   0  0  0

+    1.9296    2.1579    0.0000 H   0  0  0

+    2.2980   -0.2066    0.0000 H   0  0  0

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+    5.3237    1.0125    0.0000 H   0  0  0

+    4.6119    0.0831    0.0000 H   0  0  0

+    6.1911   -2.6727    0.0000 H   0  0  0

+    7.2628   -1.7203    0.0000 H   0  0  0

+  1  2  1  0

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+ 19 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+ 20 41  1  0

+ 20 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+55566-30-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 26                          1 V2000

+   -5.6607    0.0087    0.0257 P   0  3  0

+   -6.7516    1.4058   -0.4004 C   0  0  0

+   -4.2696    0.6110    1.0384 C   0  0  0

+   -6.6047   -1.2341    0.9678 C   0  0  0

+   -5.0168   -0.7477   -1.5029 C   0  0  0

+   -6.0115    2.3799   -1.1389 O   0  0  0

+   -4.7743    1.2039    2.2366 O   0  0  0

+   -5.7495   -2.3291    1.3018 O   0  0  0

+   -6.1073   -1.2197   -2.2966 O   0  0  0

+    8.4392   -0.0448    0.0374 S   0  0  0

+    7.5284    1.1216   -0.3183 O   0  0  0

+    9.4877    0.5091    0.8204 O   0  0  0

+    7.5766   -1.0979    0.4449 O   0  0  0

+    9.0930   -0.5212   -1.2518 O   0  0  0

+   -7.4701    2.0563    0.0000 H   0  0  0

+   -7.4615    0.7458    0.0000 H   0  0  0

+   -3.7986   -0.2361    0.0000 H   0  0  0

+   -3.4731    1.1633    0.0000 H   0  0  0

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+   -7.3145   -1.8941    0.0000 H   0  0  0

+   -4.5458   -1.5948    0.0000 H   0  0  0

+   -4.2203   -0.1954    0.0000 H   0  0  0

+   -5.4251    3.1517    0.0000 H   0  0  0

+   -5.4026    1.9420    0.0000 H   0  0  0

+   -5.1529   -3.0930    0.0000 H   0  0  0

+   -6.9968   -1.6047    0.0000 H   0  0  0

+    6.9319    1.8855    0.0000 H   0  0  0

+    9.8763   -1.0920    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  7 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 11 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13684-63-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 39                          1 V2000

+    1.9411    0.2639   -0.1055 C   0  0  0

+    0.9571    1.1010   -0.6082 C   0  0  0

+    3.0720    0.8055    0.4884 C   0  0  0

+   -0.1523    0.5735   -1.1903 O   0  0  0

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+    4.0674   -0.0364    0.9975 N   0  0  0

+   -1.2291    0.2737   -0.4388 C   0  0  0

+    2.2324    3.0153    0.0754 C   0  0  0

+    4.6242   -0.9759    0.2078 C   0  0  0

+   -2.2810   -0.3620   -0.9920 N   0  0  0

+   -1.2523    0.5764    0.7378 O   0  0  0

+    5.4940   -1.8628    0.7272 O   0  0  0

+    4.3411   -1.0227   -0.9730 O   0  0  0

+   -3.5463   -0.2651   -0.4021 C   0  0  0

+    6.0939   -2.8750   -0.1236 C   0  0  0

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+   -6.0477   -0.0737    0.7650 C   0  0  0

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+    1.8200   -0.6687    0.0000 H   0  0  0

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+   -2.0633   -1.2769    0.0000 H   0  0  0

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+    6.5734   -3.6840    0.0000 H   0  0  0

+    6.9029   -2.3955    0.0000 H   0  0  0

+   -3.9964   -2.2306    0.0000 H   0  0  0

+   -3.3940    1.6843    0.0000 H   0  0  0

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+   -6.9767    0.0721    0.0000 H   0  0  0

+   -7.2888   -1.9094    0.0000 H   0  0  0

+   -7.1052   -3.2266    0.0000 H   0  0  0

+   -5.7880   -3.0430    0.0000 H   0  0  0

+  1  2  1  0

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+ 18 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+129286-36-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+    0.9187   -0.0180   -0.0042 C   0  0  0

+   -0.2443   -0.9194   -0.0037 C   0  0  0

+    0.4439    1.3076   -0.0020 C   0  0  0

+    2.3137   -0.2496   -0.0013 C   0  0  0

+   -1.3769   -0.0960   -0.0013 C   0  0  0

+   -0.4673   -2.2886   -0.0045 C   0  0  0

+   -1.0310    1.2587   -0.0001 C   0  0  0

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+    2.8309   -1.5536    0.0037 C   0  0  0

+   -2.6903   -0.5723   -0.0003 C   0  0  0

+   -1.7711   -2.7775   -0.0029 C   0  0  0

+   -2.0728    2.1734    0.0027 C   0  0  0

+    2.6925    2.1629   -0.0040 C   0  0  0

+    4.5892    0.6154    0.0003 C   0  0  0

+    4.1796   -1.7457    0.0069 C   0  0  0

+   -3.7246    0.3837    0.0023 C   0  0  0

+   -2.8728   -1.9641   -0.0014 C   0  0  0

+   -3.3905    1.7240    0.0042 C   0  0  0

+    5.0565   -0.6637    0.0051 C   0  0  0

+   -5.0191   -0.0029    0.0032 F   0  0  0

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+    3.3506    2.9793    0.0000 H   0  0  0

+    5.2604    1.4211    0.0000 H   0  0  0

+    4.5628   -2.7218    0.0000 H   0  0  0

+   -3.8377   -2.3746    0.0000 H   0  0  0

+   -4.1626    2.4336    0.0000 H   0  0  0

+    6.0908   -0.8364    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  2  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  2  0

+ 11 17  1  0

+ 11 18  2  0

+ 13 19  1  0

+ 15 20  2  0

+ 17 21  1  0

+  5  7  1  0

+  9 14  1  0

+ 12 18  1  0

+ 16 20  1  0

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+  6 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 12 25  1  0

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+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+28920-43-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -0.4149   -0.4202   -0.8014 C   0  0  0

+   -1.7324   -1.0627   -0.4426 C   0  0  0

+   -0.5470    1.0367   -0.4310 C   0  0  0

+    0.7046   -1.0569    0.0245 C   0  0  0

+   -2.5526   -0.0699    0.0869 C   0  0  0

+   -2.1911   -2.3580   -0.5533 C   0  0  0

+   -1.8229    1.2221    0.0939 C   0  0  0

+    0.3261    2.0996   -0.5288 C   0  0  0

+    1.9723   -0.4387   -0.3207 O   0  0  0

+   -3.8432   -0.3993    0.5043 C   0  0  0

+   -3.4718   -2.6773   -0.1374 C   0  0  0

+   -2.2095    2.4943    0.5196 C   0  0  0

+   -0.0636    3.3574   -0.1043 C   0  0  0

+    3.1023   -0.8412    0.2834 C   0  0  0

+   -4.2940   -1.6981    0.3899 C   0  0  0

+   -1.3300    3.5518    0.4175 C   0  0  0

+    3.0639   -1.7209    1.1170 O   0  0  0

+    4.6179   -0.1021   -0.1294 Cl  0  0  0

+    0.4243    0.1201    0.0000 H   0  0  0

+    0.0486   -1.8092    0.0000 H   0  0  0

+    1.3116   -1.8492    0.0000 H   0  0  0

+   -1.5200   -3.0968    0.0000 H   0  0  0

+    1.3056    1.9076    0.0000 H   0  0  0

+   -4.5186    0.3355    0.0000 H   0  0  0

+   -3.7801   -3.6266    0.0000 H   0  0  0

+   -3.1878    2.6920    0.0000 H   0  0  0

+    0.5880    4.1135    0.0000 H   0  0  0

+   -5.2756   -1.8789    0.0000 H   0  0  0

+   -1.6838    4.4851    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

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+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+  7 12  1  0

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+  9 14  1  0

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+ 14 18  1  0

+  5  7  1  0

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+  1 19  1  0

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+  6 22  1  0

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+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+842-19-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+   -3.1844    0.9175    0.2068 C   0  0  0

+   -4.0130   -0.1640    0.5980 C   0  0  0

+   -1.8948    0.6542   -0.2868 C   0  0  0

+   -3.6647    2.2321    0.3249 C   0  0  0

+   -3.5288   -1.4783    0.4846 C   0  0  0

+   -5.3029    0.0974    1.0923 C   0  0  0

+   -1.4599   -0.6317   -0.3824 C   0  0  0

+   -0.8471    1.9824   -0.7797 S   0  0  0

+   -4.9210    2.4505    0.8140 C   0  0  0

+   -2.2747   -1.6951    0.0023 C   0  0  0

+   -5.7405    1.3812    1.1896 C   0  0  0

+   -1.2326    2.3054   -2.1087 O   0  0  0

+   -0.8308    2.8881    0.3152 O   0  0  0

+    0.5681    1.4317   -0.8819 O   0  0  0

+   -5.3845    3.7227    0.9278 O   0  0  0

+   -1.6719   -3.3449   -0.1375 S   0  0  0

+   -2.0413   -3.7820   -1.4381 O   0  0  0

+   -0.3469   -3.3165    0.3753 O   0  0  0

+   -2.4715   -4.2050    0.8306 O   0  0  0

+   10.9288    0.2209   -0.1175 Na  0  3  0

+   19.5525    0.3780    0.6620 Na  0  3  0

+   -3.0184    3.0051    0.0000 H   0  0  0

+   -4.1737   -2.2525    0.0000 H   0  0  0

+   -5.9681   -0.6594    0.0000 H   0  0  0

+   -0.4658   -0.7960    0.0000 H   0  0  0

+   -6.7348    1.5444    0.0000 H   0  0  0

+   -5.7294    4.6694    0.0000 H   0  0  0

+    1.5071    1.0663    0.0000 H   0  0  0

+   -3.1575   -4.9429    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

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+  7 10  1  0

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+  4 22  1  0

+  5 23  1  0

+  6 24  1  0

+  7 25  1  0

+ 11 26  1  0

+ 15 27  1  0

+ 14 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+114656-95-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+    0.6112   -0.3733   -0.0011 C   0  0  0

+   -0.7668   -0.1151   -0.0009 C   0  0  0

+    1.4858    0.7360   -0.0007 C   0  0  0

+    1.3616   -1.5186    0.0037 N   0  0  0

+   -1.2126    1.2154   -0.0002 C   0  0  0

+   -1.7476   -1.2147   -0.0008 C   0  0  0

+    2.8504    0.1847   -0.0011 C   0  0  0

+    0.9572    2.0216    0.0000 C   0  0  0

+    2.7124   -1.2125    0.0007 C   0  0  0

+   -0.3454    2.2191   -0.0002 N   0  0  0

+   -2.6717    1.4873    0.0001 C   0  0  0

+   -3.1980   -0.9045   -0.0001 C   0  0  0

+   -1.3703   -2.3693   -0.0018 O   0  0  0

+    4.1196    0.7604   -0.0011 C   0  0  0

+    1.8879    3.2069    0.0010 C   0  0  0

+    3.8528   -2.0086    0.0033 C   0  0  0

+   -3.6249    0.3755   -0.0004 C   0  0  0

+   -3.0760    2.6339    0.0011 O   0  0  0

+   -4.1001   -1.9129   -0.0001 O   0  0  0

+    5.2372   -0.0459   -0.0017 C   0  0  0

+    5.1024   -1.4259   -0.0009 C   0  0  0

+   -5.3951   -1.3086    0.0007 C   0  0  0

+    0.9709   -2.4857    0.0000 H   0  0  0

+    4.2233    1.7983    0.0000 H   0  0  0

+    2.7083    2.5627    0.0000 H   0  0  0

+    2.5321    4.0273    0.0000 H   0  0  0

+    1.0675    3.8511    0.0000 H   0  0  0

+    3.7626   -3.0478    0.0000 H   0  0  0

+   -4.6485    0.5760    0.0000 H   0  0  0

+    6.1878    0.3834    0.0000 H   0  0  0

+    5.9538   -2.0285    0.0000 H   0  0  0

+   -4.9540   -0.3634    0.0000 H   0  0  0

+   -6.3403   -0.8675    0.0000 H   0  0  0

+   -5.8362   -2.2538    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

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+  7  9  2  0

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+ 17 29  1  0

+ 20 30  1  0

+ 21 31  1  0

+ 22 32  1  0

+ 22 33  1  0

+ 22 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2835-98-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    1.6185   -1.6960    0.0010 O   0  0  0

+    0.6651   -0.7260    0.0020 C   0  0  0

+    1.0354    0.6171    0.0000 C   0  0  0

+   -0.6763   -1.0710   -0.0006 C   0  0  0

+    2.3893    0.9717   -0.0031 N   0  0  0

+    0.0585    1.6021    0.0006 C   0  0  0

+   -1.6446   -0.0837    0.0000 C   0  0  0

+   -1.2780    1.2494    0.0033 C   0  0  0

+   -3.1034   -0.4619   -0.0029 C   0  0  0

+    2.3467   -2.4368    0.0000 H   0  0  0

+   -0.9551   -2.0717    0.0000 H   0  0  0

+    3.1197    0.2330    0.0000 H   0  0  0

+    2.6638    1.9736    0.0000 H   0  0  0

+    0.3313    2.6044    0.0000 H   0  0  0

+   -2.0087    1.9877    0.0000 H   0  0  0

+   -3.3641    0.5436    0.0000 H   0  0  0

+   -4.1089   -0.7226    0.0000 H   0  0  0

+   -2.8427   -1.4674    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  2  0

+  8  6  2  0

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+  7  8  1  0

+  1 10  1  0

+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+42509-80-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 35                          1 V2000

+    1.8239   -0.0838   -0.3092 P   0  0  0

+    0.7453   -1.0373   -1.0300 O   0  0  0

+    1.6541   -0.1930    1.2881 O   0  0  0

+    3.3097   -0.5451   -0.7237 O   0  0  0

+    1.5492    1.6801   -0.8439 S   0  0  0

+   -0.4828   -0.6023   -0.6448 C   0  0  0

+    1.7079   -1.5831    1.6151 C   0  0  0

+    4.2078    0.4349   -0.1992 C   0  0  0

+   -1.6269   -1.1206   -1.0184 N   0  0  0

+   -0.7213    0.4200    0.1812 N   0  0  0

+    1.5517   -1.7577    3.1270 C   0  0  0

+    5.6452    0.0543   -0.5598 C   0  0  0

+   -2.6360   -0.3723   -0.3907 N   0  0  0

+   -2.0133    0.5688    0.3401 C   0  0  0

+   -4.0817   -0.5784   -0.5070 C   0  0  0

+   -2.7866    1.7697    1.3268 Cl  0  0  0

+   -4.5021   -0.4296   -1.9705 C   0  0  0

+   -4.4380   -1.9824   -0.0143 C   0  0  0

+    2.2435   -2.4122    0.0000 H   0  0  0

+    2.6491   -1.2856    0.0000 H   0  0  0

+    4.6101    1.3362    0.0000 H   0  0  0

+    3.3826    0.9765    0.0000 H   0  0  0

+    0.8161   -1.0996    0.0000 H   0  0  0

+    0.8936   -2.4933    0.0000 H   0  0  0

+    2.2873   -2.4158    0.0000 H   0  0  0

+    5.3926   -0.8999    0.0000 H   0  0  0

+    6.5994   -0.1983    0.0000 H   0  0  0

+    5.8978    1.0085    0.0000 H   0  0  0

+   -3.9839    0.4038    0.0000 H   0  0  0

+   -4.1728    0.5009    0.0000 H   0  0  0

+   -5.4326   -0.1003    0.0000 H   0  0  0

+   -4.8314   -1.3601    0.0000 H   0  0  0

+   -5.3947   -1.7396    0.0000 H   0  0  0

+   -4.6808   -2.9391    0.0000 H   0  0  0

+   -3.4813   -2.2252    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  2  0

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+  8 12  1  0

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+ 13 14  1  0

+  7 19  1  0

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+ 17 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+141511-28-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 46                          1 V2000

+    0.7666   -0.3557   -0.0299 C   0  0  0

+   -0.7033   -0.1723   -0.0231 C   0  0  0

+    1.5960    0.7498    0.0987 C   0  0  0

+    1.2950   -1.6333   -0.1815 C   0  0  0

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+   -1.5269   -1.2735    0.1890 C   0  0  0

+    2.9722    0.5799    0.0751 C   0  0  0

+    0.9967    2.1159    0.2920 C   0  0  0

+    2.6633   -1.7905   -0.1833 C   0  0  0

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+   -2.6045    1.2639   -0.1895 C   0  0  0

+   -0.3156    2.2611   -0.4708 C   0  0  0

+   -2.8956   -1.0962    0.1921 C   0  0  0

+   -0.9169   -2.6259    0.4339 C   0  0  0

+    3.5018   -0.6869   -0.0563 C   0  0  0

+    3.8311    1.8118    0.1894 C   0  0  0

+   -3.4275    0.1686    0.0071 C   0  0  0

+    4.9874   -0.9416   -0.0700 C   0  0  0

+    5.2584    1.4376    0.5833 C   0  0  0

+   -4.8963    0.3520    0.0203 N   0  3  0

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+   -5.6281   -0.6062    0.1926 O   0  0  0

+   -5.3730    1.4611   -0.1412 O   0  5  0

+    2.0038    2.3612    0.0000 H   0  0  0

+    0.9301    3.1503    0.0000 H   0  0  0

+    3.0701   -2.7439    0.0000 H   0  0  0

+    0.0503   -3.7916    0.0000 H   0  0  0

+    1.2855   -3.2949    0.0000 H   0  0  0

+   -3.0112    2.2173    0.0000 H   0  0  0

+   -0.0129    3.2525    0.0000 H   0  0  0

+   -1.2338    2.7420    0.0000 H   0  0  0

+   -3.5235   -1.9209    0.0000 H   0  0  0

+   -1.9247   -2.8684    0.0000 H   0  0  0

+   -0.8666   -3.6612    0.0000 H   0  0  0

+    4.2097    2.7767    0.0000 H   0  0  0

+    2.9172    2.3009    0.0000 H   0  0  0

+    4.6891   -1.9343    0.0000 H   0  0  0

+    5.9364   -1.3586    0.0000 H   0  0  0

+    6.2748    1.6408    0.0000 H   0  0  0

+    5.2890    2.4737    0.0000 H   0  0  0

+    6.5176   -0.3536    0.0000 H   0  0  0

+    6.5908    0.9538    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 35  1  0

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+ 18 37  1  0

+ 18 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+ 21 41  1  0

+ 21 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105149-00-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 55 58                          1 V2000

+    3.2359    0.0619   -0.1624 C   0  0  1

+    1.8081   -0.4256   -0.3836 C   0  0  2

+    3.1938    1.5868   -0.4330 C   0  0  0

+    3.6492   -0.1952    1.2056 O   0  0  0

+    4.1743   -0.6143   -1.1284 C   0  0  0

+    0.9470    0.8122   -0.0110 C   0  0  1

+    1.3449   -1.5779    0.4847 C   0  0  0

+    1.6021   -0.7757   -1.8587 C   0  0  0

+    1.7080    1.9403   -0.7162 C   0  0  0

+    4.8756    0.1652    1.6152 C   0  0  0

+    4.8680   -1.8930   -0.7350 C   0  0  0

+    4.3703   -0.1315   -2.2178 O   0  0  0

+   -0.4528    0.5392   -0.5256 C   0  0  1

+   -0.1115   -1.8889    0.0977 C   0  0  0

+    5.3534   -0.2189    2.9919 C   0  0  0

+    5.5964    0.7977    0.8802 O   0  0  0

+   -0.9998   -0.6615    0.2635 C   0  0  2

+   -1.3424    1.7328   -0.3277 C   0  0  0

+   -2.4169   -0.9590   -0.2276 C   0  0  2

+   -2.6475    1.5989   -0.0888 C   0  0  0

+   -3.2590    0.2780    0.0007 C   0  0  0

+   -3.0337   -2.0965    0.5918 C   0  0  0

+   -2.3943   -1.3134   -1.7158 C   0  0  0

+   -3.6307    3.0146    0.1188 Cl  0  0  0

+   -4.5637    0.1150    0.3141 C   0  0  0

+   -4.3832   -2.2955    0.1749 O   0  0  0

+   -5.0972   -1.1909    0.4329 C   0  0  0

+   -6.2548   -1.3161    0.7851 O   0  0  0

+    4.2126    1.5262    0.0000 H   0  0  0

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+    1.3580   -2.5984    0.0000 H   0  0  0

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+    0.7225   -0.2581    0.0000 H   0  0  0

+    1.0845   -1.6553    0.0000 H   0  0  0

+    2.4817   -1.2933    0.0000 H   0  0  0

+    2.0613    2.8978    0.0000 H   0  0  0

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+    3.9709   -2.3797    0.0000 H   0  0  0

+    5.3547   -2.7901    0.0000 H   0  0  0

+    5.7651   -1.4063    0.0000 H   0  0  0

+    0.1793   -0.2620    0.0000 H   0  0  0

+   -1.0131   -2.3672    0.0000 H   0  0  0

+    0.2376   -2.8479    0.0000 H   0  0  0

+    4.7140   -1.0143    0.0000 H   0  0  0

+    6.1488   -0.8583    0.0000 H   0  0  0

+    5.9928    0.5765    0.0000 H   0  0  0

+   -1.6377    0.1352    0.0000 H   0  0  0

+   -0.9318    2.6672    0.0000 H   0  0  0

+   -3.1031   -3.1147    0.0000 H   0  0  0

+   -2.0536   -2.3809    0.0000 H   0  0  0

+   -3.4128   -1.3784    0.0000 H   0  0  0

+   -2.3293   -2.3319    0.0000 H   0  0  0

+   -1.3758   -1.2484    0.0000 H   0  0  0

+   -5.1843    0.9252    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

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+  5 12  2  0

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+  7 14  1  0

+ 10 15  1  0

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+ 21 25  2  0

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+ 25 27  1  0

+ 27 28  2  0

+  6  9  1  0

+ 14 17  1  0

+ 20 21  1  0

+ 26 27  1  0

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+  3 30  1  0

+  6 31  1  0

+  7 32  1  0

+  7 33  1  0

+  8 34  1  0

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+ 22 50  1  0

+ 22 51  1  0

+ 23 52  1  0

+ 23 53  1  0

+ 23 54  1  0

+ 25 55  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+52-24-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+    0.0449    0.0574    0.0127 P   0  0  0

+    0.9059   -1.3437   -0.3454 N   0  0  0

+    1.0835    1.3809   -0.0319 N   0  0  0

+   -1.1809    0.2677   -1.1212 N   0  0  0

+   -0.7012   -0.0898    1.7140 S   0  0  0

+    0.0898   -2.4719    0.1227 C   0  0  0

+    0.1253   -2.0728   -1.3539 C   0  0  0

+    2.3067    0.9817    0.6768 C   0  0  0

+    2.2365    0.9853   -0.8516 C   0  0  0

+   -2.3926    0.6254   -0.3716 C   0  0  0

+   -1.5526    1.6884   -1.0825 C   0  0  0

+   -0.8269   -2.7116    0.0000 H   0  0  0

+    0.6249   -3.2539    0.0000 H   0  0  0

+   -0.3049   -1.2286    0.0000 H   0  0  0

+   -0.8050   -2.2530    0.0000 H   0  0  0

+    2.6619    0.1033    0.0000 H   0  0  0

+    2.9533    1.6744    0.0000 H   0  0  0

+    1.5830    0.2992    0.0000 H   0  0  0

+    2.5873    0.1051    0.0000 H   0  0  0

+   -3.2046    1.1138    0.0000 H   0  0  0

+   -2.7740   -0.2420    0.0000 H   0  0  0

+   -0.7083    2.1186    0.0000 H   0  0  0

+   -2.1533    2.4212    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

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+  6  7  1  0

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+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+218-02-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+    0.4527    0.5646    0.0022 C   0  0  0

+   -0.3714   -0.5777    0.0010 C   0  0  0

+    1.9047    0.3782    0.0015 C   0  0  0

+   -0.1171    1.8499   -0.0017 C   0  0  0

+   -1.8202   -0.3876    0.0011 C   0  0  0

+    0.2001   -1.8622   -0.0008 C   0  0  0

+    2.4232   -0.9375   -0.0001 C   0  0  0

+    2.7804    1.4678    0.0019 C   0  0  0

+   -1.4585    2.0305   -0.0071 C   0  0  0

+   -2.3395    0.9300    0.0027 C   0  0  0

+   -2.7180   -1.4607   -0.0007 C   0  0  0

+    1.5411   -2.0392   -0.0017 C   0  0  0

+    3.8142   -1.1242   -0.0010 C   0  0  0

+    4.1278    1.2517    0.0007 C   0  0  0

+   -3.7318    1.0979    0.0023 C   0  0  0

+   -4.0574   -1.1945   -0.0009 C   0  0  0

+    4.6417   -0.0410   -0.0001 C   0  0  0

+   -4.5195    0.0464    0.0006 N   0  0  0

+    0.5141    2.6912    0.0000 H   0  0  0

+   -0.4295   -2.7048    0.0000 H   0  0  0

+    2.4026    2.4494    0.0000 H   0  0  0

+   -1.8496    3.0069    0.0000 H   0  0  0

+   -2.3683   -2.4526    0.0000 H   0  0  0

+    1.9334   -3.0151    0.0000 H   0  0  0

+    4.2165   -2.0960    0.0000 H   0  0  0

+    4.7857    2.0724    0.0000 H   0  0  0

+   -4.1452    2.0650    0.0000 H   0  0  0

+   -4.7392   -1.9954    0.0000 H   0  0  0

+    5.6836   -0.1846    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

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+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112022-13-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 43                          1 V2000

+   -1.0873    0.6628    0.2234 C   0  0  0

+   -2.1215    1.5780    0.0516 C   0  0  0

+    0.2479    1.0606    0.1100 C   0  0  0

+   -1.4043   -0.6734    0.4861 N   0  0  0

+   -3.4216    1.2477    0.1810 O   0  0  0

+   -1.8002    2.8956   -0.2585 C   0  0  0

+    0.5460    2.3942   -0.1957 C   0  0  0

+    1.3336    0.0838    0.3103 C   0  0  0

+   -2.7216   -1.0540    0.1696 C   0  0  0

+   -3.6856   -0.0628    0.0151 C   0  0  0

+   -0.4802    3.2934   -0.3796 C   0  0  0

+    2.6116    0.4381    0.0701 N   0  0  0

+    1.0762   -1.0417    0.6922 O   0  0  0

+   -3.0423   -2.3902    0.0123 C   0  0  0

+   -4.9819   -0.4428   -0.3230 C   0  0  0

+    3.6906   -0.5327    0.2691 C   0  0  0

+   -4.3366   -2.7535   -0.3171 C   0  0  0

+   -5.2994   -1.7765   -0.4867 C   0  0  0

+    5.0323    0.1192   -0.0717 C   0  0  0

+    6.1142   -0.8542    0.1279 N   0  0  0

+    5.9227   -1.9099   -0.8756 C   0  0  0

+    7.3674   -0.1686   -0.2147 C   0  0  0

+   -0.6596   -1.3829    0.0000 H   0  0  0

+   -2.5467    3.6032    0.0000 H   0  0  0

+    1.5237    2.7135    0.0000 H   0  0  0

+   -0.2624    4.2986    0.0000 H   0  0  0

+    2.8472    1.4393    0.0000 H   0  0  0

+   -2.3013   -3.1035    0.0000 H   0  0  0

+   -5.7277    0.2656    0.0000 H   0  0  0

+    2.9102   -1.2028    0.0000 H   0  0  0

+    4.2551   -1.3926    0.0000 H   0  0  0

+   -4.6006   -3.7476    0.0000 H   0  0  0

+   -6.2901   -2.0530    0.0000 H   0  0  0

+    5.8127    0.7893    0.0000 H   0  0  0

+    4.4678    0.9791    0.0000 H   0  0  0

+    4.9106   -1.7263    0.0000 H   0  0  0

+    5.7391   -2.9220    0.0000 H   0  0  0

+    6.9348   -2.0935    0.0000 H   0  0  0

+    7.8611   -1.0710    0.0000 H   0  0  0

+    8.2698    0.3251    0.0000 H   0  0  0

+    6.8737    0.7338    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  7 11  1  0

+  9 10  2  0

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+ 21 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 22 39  1  0

+ 22 40  1  0

+ 22 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111990-49-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.5220    0.1375    0.5526 C   0  0  0

+   -0.9095    0.2695    1.0047 C   0  0  0

+    1.2583    1.2675    0.2507 C   0  0  0

+    1.1005   -1.1136    0.4453 C   0  0  0

+   -1.8344    0.2348   -0.2137 C   0  0  0

+    2.5716    1.1464   -0.1641 C   0  0  0

+    2.4134   -1.2347    0.0307 C   0  0  0

+   -3.2877    0.3688    0.2453 C   0  0  0

+    3.1482   -0.1046   -0.2769 C   0  0  0

+   -4.2125    0.3340   -0.9731 C   0  0  0

+   -4.0155   -0.8025   -0.1295 O   0  0  0

+    4.5797   -0.2366   -0.7290 C   0  0  0

+   -0.3616    1.1198    0.0000 H   0  0  0

+   -1.4103    1.1484    0.0000 H   0  0  0

+    0.8177    2.1780    0.0000 H   0  0  0

+    0.5170   -1.9399    0.0000 H   0  0  0

+   -2.3823   -0.6155    0.0000 H   0  0  0

+   -1.3336   -0.6441    0.0000 H   0  0  0

+    3.1556    1.9723    0.0000 H   0  0  0

+    2.8544   -2.1450    0.0000 H   0  0  0

+   -3.2602    1.3800    0.0000 H   0  0  0

+   -4.2956    1.3421    0.0000 H   0  0  0

+   -5.2159    0.2059    0.0000 H   0  0  0

+    4.4868   -1.2439    0.0000 H   0  0  0

+    5.5870   -0.3295    0.0000 H   0  0  0

+    4.6726    0.7707    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  4  7  2  0

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+  2 13  1  0

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+  8 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63019-39-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 34                          1 V2000

+    0.1113    0.4020    0.0020 C   0  0  0

+   -0.8255   -0.6485    0.0007 C   0  0  0

+    1.5370    0.0676    0.0012 C   0  0  0

+   -0.3233    1.7390   -0.0018 C   0  0  0

+   -2.2507   -0.3133    0.0009 C   0  0  0

+   -0.3895   -1.9850   -0.0004 C   0  0  0

+    1.9178   -1.2946   -0.0005 C   0  0  0

+    2.5179    1.0623    0.0018 C   0  0  0

+   -1.6388    2.0538   -0.0071 C   0  0  0

+   -2.6300    1.0492    0.0026 C   0  0  0

+   -3.2349   -1.3058   -0.0010 C   0  0  0

+    0.9264   -2.2990   -0.0004 C   0  0  0

+    3.2817   -1.6272   -0.0014 C   0  0  0

+    3.8501    0.7035    0.0005 C   0  0  0

+   -3.9941    1.3795    0.0027 C   0  0  0

+   -4.5526   -0.9508   -0.0013 C   0  0  0

+    4.2217   -0.6422   -0.0004 C   0  0  0

+    4.8078    1.6674    0.0006 O   0  0  0

+   -4.9296    0.3882    0.0012 C   0  0  0

+    0.3894    2.5107    0.0000 H   0  0  0

+   -1.1016   -2.7573    0.0000 H   0  0  0

+    2.2431    2.0762    0.0000 H   0  0  0

+   -1.9277    3.0638    0.0000 H   0  0  0

+   -2.9616   -2.3201    0.0000 H   0  0  0

+    1.2155   -3.3089    0.0000 H   0  0  0

+    3.5768   -2.6354    0.0000 H   0  0  0

+   -4.2929    2.3866    0.0000 H   0  0  0

+   -5.2912   -1.6978    0.0000 H   0  0  0

+    5.2405   -0.8983    0.0000 H   0  0  0

+    5.5482    2.4126    0.0000 H   0  0  0

+   -5.9497    0.6389    0.0000 H   0  0  0

+  1  2  2  0

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+ 13 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4261-14-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    1.0198   -0.0965    0.5538 C   0  0  0

+    0.0314    0.8142    0.8297 N   0  0  0

+    2.0085    0.6075   -0.1538 C   0  0  0

+    1.1992   -1.3903    0.7999 N   0  0  0

+   -1.2133    0.5493    1.5553 C   0  0  0

+    0.4204    2.0108    0.3054 C   0  0  0

+    1.5806    1.8874   -0.2712 N   0  0  0

+    3.1540   -0.0937   -0.5682 C   0  0  0

+    2.2892   -2.0057    0.3931 C   0  0  0

+   -2.2837    0.1306    0.5806 C   0  0  0

+    3.2472   -1.3856   -0.2718 N   0  0  0

+    4.1611    0.5465   -1.2690 N   0  0  0

+   -2.4514   -1.2062    0.2701 C   0  0  0

+   -3.1014    1.0824    0.0013 C   0  0  0

+   -3.4330   -1.5902   -0.6239 C   0  0  0

+   -4.0834    0.6983   -0.8930 C   0  0  0

+   -4.2472   -0.6375   -1.2077 C   0  0  0

+   -0.9718    1.4589    0.0000 H   0  0  0

+   -1.9154    1.1760    0.0000 H   0  0  0

+   -0.0916    2.8004    0.0000 H   0  0  0

+    2.3177   -2.9464    0.0000 H   0  0  0

+    4.9954    0.1111    0.0000 H   0  0  0

+    4.1210    1.4868    0.0000 H   0  0  0

+   -1.7087   -1.7842    0.0000 H   0  0  0

+   -2.8740    1.9956    0.0000 H   0  0  0

+   -3.6616   -2.5031    0.0000 H   0  0  0

+   -4.8269    1.2753    0.0000 H   0  0  0

+   -5.1483   -0.9089    0.0000 H   0  0  0

+  1  2  1  0

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+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+554-10-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+   -1.7680    0.0902   -0.1551 C   0  0  0

+   -3.1094    0.7303    0.2080 C   0  0  0

+   -0.6304    0.9023    0.4673 C   0  0  0

+   -1.7276   -1.2476    0.3457 O   0  0  0

+   -4.1719   -0.0282   -0.3732 O   0  0  0

+    1.2651   -0.0022   -0.0458 I   0  0  0

+   -0.8288   -0.3755    0.0000 H   0  0  0

+   -2.5056    1.5873    0.0000 H   0  0  0

+   -3.8530    1.4692    0.0000 H   0  0  0

+   -0.0266    1.7593    0.0000 H   0  0  0

+   -1.3740    1.6412    0.0000 H   0  0  0

+   -1.6960   -2.2954    0.0000 H   0  0  0

+   -5.0251   -0.6373    0.0000 H   0  0  0

+  1  2  1  0

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+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+193-40-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 41                          1 V2000

+    0.3874    0.0000   -0.0006 C   0  0  0

+   -0.9969   -0.0001   -0.0014 C   0  0  0

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+ 23 35  1  0

+ 24 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3198-41-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -1.0419    0.3534   -0.0065 C   0  0  0

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+ 15 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6756-41-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+   -0.1234    0.0897   -0.3512 N   0  0  0

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+ 20 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+114231-14-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 53 56                          1 V2000

+    0.6280   -0.9515    0.1567 N   0  0  0

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+ 31 52  1  0

+ 31 53  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+115550-35-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 48                          1 V2000

+    0.8335   -0.4481   -0.0893 C   0  0  0

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+ 26 45  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4196-86-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 69 72                          1 V2000

+    1.5064   -0.2867    0.0000 C   0  0  0

+    0.8644   -0.9019   -0.8834 C   0  0  0

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+ 40 68  1  0

+ 41 69  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+553-30-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+   -5.1251    1.1841   -0.4883 C   0  0  0

+   -5.8929    0.2134    0.2985 C   0  0  0

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+ 18 33  1  0

+ 19 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+25003-82-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+   -0.3638   -0.0741   -0.0022 C   0  0  0

+   -1.7994   -0.3907   -0.0015 C   0  0  0

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+   -4.5162   -0.9427   -0.0001 C   0  0  0

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+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+569-57-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 50                          1 V2000

+    0.7182    0.1534    0.1718 C   0  0  0

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+ 27 46  1  0

+ 27 47  1  0

+ 27 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+612-12-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.5558    0.4508    0.4078 C   0  0  0

+   -0.5579    0.4454   -0.4107 C   0  0  0

+    1.1065    1.6507    0.8180 C   0  0  0

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+    2.4161   -1.3727   -0.3319 Cl  0  0  0

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+   -2.4038   -1.3910    0.3330 Cl  0  0  0

+    2.0970    1.6558    0.0000 H   0  0  0

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+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+522-40-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 50 51                          1 V2000

+    0.5318    0.3027   -0.5878 C   0  0  0

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+    3.7013   -0.5510    1.2279 C   0  0  0

+    4.1143   -0.6610   -1.1421 C   0  0  0

+   -3.6289    0.7785    1.1555 C   0  0  0

+   -3.9761    0.3963   -1.1967 C   0  0  0

+    4.5665   -0.7797    0.1660 C   0  0  0

+   -4.4554    0.8093    0.0399 C   0  0  0

+    5.8580   -1.1257    0.4072 O   0  0  0

+   -5.7354    1.2497    0.1574 O   0  0  0

+    6.7434    0.2016    0.1915 P   0  0  0

+   -6.6752   -0.0570    0.1976 P   0  0  0

+    6.6350    1.1372    1.4972 O   0  0  0

+    8.2811   -0.2119   -0.0463 O   0  0  0

+    6.2434    0.9417   -0.9886 O   0  0  0

+   -6.6432   -0.6957    1.6751 O   0  0  0

+   -8.1857    0.3567   -0.1756 O   0  0  0

+   -6.1799   -1.0512   -0.7805 O   0  0  0

+   -0.7035    2.0764    0.0000 H   0  0  0

+   -0.5649    1.0243    0.0000 H   0  0  0

+    0.2747   -2.9434    0.0000 H   0  0  0

+    0.8045   -1.7170    0.0000 H   0  0  0

+    2.1273   -1.1670    0.0000 H   0  0  0

+    2.5445   -1.2781    0.0000 H   0  0  0

+    1.1819    2.7205    0.0000 H   0  0  0

+    0.1504    3.6938    0.0000 H   0  0  0

+   -0.8229    2.6623    0.0000 H   0  0  0

+   -1.8287    1.2007    0.0000 H   0  0  0

+   -2.8676   -1.0364    0.0000 H   0  0  0

+   -1.9747   -1.9723    0.0000 H   0  0  0

+   -2.3097   -3.3503    0.0000 H   0  0  0

+   -0.9317   -3.6853    0.0000 H   0  0  0

+    3.4432   -1.5200    0.0000 H   0  0  0

+    3.8571   -1.6302    0.0000 H   0  0  0

+   -3.4453    1.7643    0.0000 H   0  0  0

+   -4.4760   -0.4730    0.0000 H   0  0  0

+    6.5196    2.1333    0.0000 H   0  0  0

+    9.2495   -0.4723    0.0000 H   0  0  0

+   -6.5930   -1.6972    0.0000 H   0  0  0

+   -9.1529    0.6216    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

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+ 13 17  2  0

+ 15 18  2  0

+ 17 19  1  0

+ 18 20  1  0

+ 19 21  1  0

+ 20 22  1  0

+ 21 23  1  0

+ 21 24  1  0

+ 21 25  2  0

+ 22 26  1  0

+ 22 27  1  0

+ 22 28  2  0

+ 14 17  1  0

+ 16 18  1  0

+  4 29  1  0

+  4 30  1  0

+  6 31  1  0

+  6 32  1  0

+  7 33  1  0

+  8 34  1  0

+  9 35  1  0

+  9 36  1  0

+  9 37  1  0

+ 10 38  1  0

+ 11 39  1  0

+ 12 40  1  0

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+ 13 43  1  0

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+ 15 45  1  0

+ 16 46  1  0

+ 23 47  1  0

+ 24 48  1  0

+ 26 49  1  0

+ 27 50  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+86831-65-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    0.7533   -0.0282   -0.3684 N   0  0  0

+   -0.6104    0.0432   -0.3362 N   0  0  0

+    1.2545    1.3065   -0.0146 C   0  0  0

+    1.1545   -0.9315    0.7183 C   0  0  0

+   -1.2135    0.3701    0.7562 N   0  0  0

+   -1.3620   -0.2415   -1.5020 O   0  0  0

+    2.7843    1.2979   -0.0315 C   0  0  0

+    1.1067   -2.3783    0.2228 C   0  0  0

+   -2.4295    0.4338    0.7849 O   0  0  0

+    1.3738    2.2678    0.0000 H   0  0  0

+    0.3139    1.5380    0.0000 H   0  0  0

+    2.0444   -1.3143    0.0000 H   0  0  0

+    1.8355   -0.2425    0.0000 H   0  0  0

+   -2.2679   -0.5846    0.0000 H   0  0  0

+    2.7789    0.3292    0.0000 H   0  0  0

+    3.7530    1.2925    0.0000 H   0  0  0

+    2.7897    2.2666    0.0000 H   0  0  0

+    0.1385   -2.3463    0.0000 H   0  0  0

+    1.0747   -3.3465    0.0000 H   0  0  0

+    2.0749   -2.4103    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  2  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+83287-02-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+   -0.8320    0.9221   -0.0153 C   0  0  0

+   -0.8923   -0.4878   -0.0891 C   0  0  0

+    0.3995    1.6062    0.0373 C   0  0  0

+   -2.0336    1.6700    0.0006 C   0  0  0

+   -2.1361   -1.1189   -0.1391 C   0  0  0

+    0.3507   -1.2696   -0.1127 C   0  0  0

+    1.6647    0.8469    0.0149 C   0  0  0

+    0.4131    2.9295    0.1063 N   0  0  0

+   -3.2719    1.0048   -0.0578 C   0  0  0

+   -1.9412    3.0700    0.0747 C   0  0  0

+   -3.3161   -0.3576   -0.1163 C   0  0  0

+   -2.2055   -2.4695   -0.2104 O   0  0  0

+    1.6422   -0.5586   -0.0586 C   0  0  0

+    0.3159   -2.4851   -0.1755 O   0  0  0

+    2.8877    1.5154    0.0662 C   0  0  0

+   -0.6930    3.6501    0.1282 C   0  0  0

+   -4.5198   -0.9868   -0.1662 O   0  0  0

+   -2.4166   -2.9431    1.1212 C   0  0  0

+    2.8412   -1.2703   -0.0799 C   0  0  0

+    4.0650    0.7996    0.0448 C   0  0  0

+   -5.5206    0.0325   -0.1274 C   0  0  0

+    4.0455   -0.5895   -0.0290 C   0  0  0

+    5.2145   -1.2816   -0.0492 O   0  0  0

+    6.2668   -0.3169    0.0143 C   0  0  0

+   -4.1606    1.5560    0.0000 H   0  0  0

+   -2.8038    3.6612    0.0000 H   0  0  0

+    2.9118    2.5609    0.0000 H   0  0  0

+   -0.6186    4.6932    0.0000 H   0  0  0

+   -3.3717   -2.5174    0.0000 H   0  0  0

+   -2.8423   -3.8982    0.0000 H   0  0  0

+   -1.4615   -3.3688    0.0000 H   0  0  0

+    2.8301   -2.3160    0.0000 H   0  0  0

+    4.9801    1.3058    0.0000 H   0  0  0

+   -4.7744    0.7651    0.0000 H   0  0  0

+   -6.2532    0.7787    0.0000 H   0  0  0

+   -6.2668   -0.7001    0.0000 H   0  0  0

+    6.9735   -1.0877    0.0000 H   0  0  0

+    7.0376    0.3898    0.0000 H   0  0  0

+    5.5601    0.4539    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

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+  8 16  1  0

+ 11 17  1  0

+ 12 18  1  0

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+ 15 20  2  0

+ 17 21  1  0

+ 19 22  2  0

+ 22 23  1  0

+ 23 24  1  0

+  7 13  2  0

+  9 11  2  0

+ 10 16  2  0

+ 20 22  1  0

+  9 25  1  0

+ 10 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 18 29  1  0

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+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+ 21 35  1  0

+ 21 36  1  0

+ 24 37  1  0

+ 24 38  1  0

+ 24 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-20-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -1.3875   -0.3668   -0.0013 C   0  0  0

+   -2.8632   -0.3668   -0.0011 C   0  0  0

+   -0.6886    0.8436   -0.0001 C   0  0  0

+   -0.6889   -1.5770    0.0032 C   0  0  0

+   -3.4696   -1.4171   -0.0021 O   0  0  0

+   -3.7312    1.1366    0.0005 Cl  0  0  0

+    0.6887    0.8436    0.0002 C   0  0  0

+    0.6889   -1.5770    0.0035 C   0  0  0

+    1.3875   -0.3668   -0.0006 C   0  0  0

+    2.8633   -0.3668   -0.0008 C   0  0  0

+    3.4696   -1.4171   -0.0015 O   0  0  0

+    3.7312    1.1366    0.0001 Cl  0  0  0

+   -1.2126    1.7513    0.0000 H   0  0  0

+   -1.2130   -2.4847    0.0000 H   0  0  0

+    1.2128    1.7513    0.0000 H   0  0  0

+    1.2130   -2.4847    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  7  9  1  0

+  9 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+  8  9  2  0

+  3 13  1  0

+  4 14  1  0

+  7 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+153-78-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.3322   -0.4520   -0.0010 C   0  0  0

+   -1.1510   -0.4137   -0.0007 C   0  0  0

+    0.8294    0.8495    0.0000 C   0  0  0

+    1.2223   -1.5283    0.0030 C   0  0  0

+   -1.5811    0.9104    0.0006 C   0  0  0

+   -2.0966   -1.4413   -0.0014 C   0  0  0

+   -0.3530    1.7874    0.0011 C   0  0  0

+    2.1877    1.0753   -0.0001 C   0  0  0

+    2.5812   -1.3000    0.0016 C   0  0  0

+   -2.9285    1.2034    0.0008 C   0  0  0

+   -3.4421   -1.1387   -0.0008 C   0  0  0

+    3.0709    0.0009   -0.0013 C   0  0  0

+   -3.8599    0.1802   -0.0003 C   0  0  0

+    4.4479    0.2287   -0.0014 N   0  0  0

+    0.8579   -2.5062    0.0000 H   0  0  0

+   -1.7853   -2.4374    0.0000 H   0  0  0

+    0.3690    2.5410    0.0000 H   0  0  0

+   -1.0360    2.5765    0.0000 H   0  0  0

+    2.5544    2.0524    0.0000 H   0  0  0

+    3.2444   -2.1058    0.0000 H   0  0  0

+   -3.2460    2.1976    0.0000 H   0  0  0

+   -4.1478   -1.9075    0.0000 H   0  0  0

+   -4.8793    0.4037    0.0000 H   0  0  0

+    5.1102   -0.5778    0.0000 H   0  0  0

+    4.8152    1.2056    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  8 12  1  0

+ 10 13  2  0

+ 12 14  1  0

+  5  7  1  0

+  9 12  2  0

+ 11 13  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

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+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5401-94-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -1.1815    0.6190   -0.0028 C   0  0  0

+   -1.6050   -0.7239   -0.0017 C   0  0  0

+    0.1866    0.9136   -0.0021 C   0  0  0

+   -2.3938    1.4313    0.0012 C   0  0  0

+   -0.6536   -1.7412    0.0001 C   0  0  0

+   -2.9753   -0.7055   -0.0022 N   0  0  0

+    1.0959   -0.1039   -0.0003 C   0  0  0

+   -3.4146    0.6224    0.0044 N   0  0  0

+    0.6760   -1.4286    0.0008 C   0  0  0

+    2.5432    0.2063    0.0004 N   0  3  0

+    3.3598   -0.6974    0.0020 O   0  0  0

+    2.9176    1.3654   -0.0006 O   0  5  0

+    0.5092    1.9047    0.0000 H   0  0  0

+   -2.4354    2.4727    0.0000 H   0  0  0

+   -0.9556   -2.7387    0.0000 H   0  0  0

+   -3.5913   -1.5462    0.0000 H   0  0  0

+    1.3844   -2.1931    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

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+  6  8  1  0

+  7  9  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111955-14-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+    1.4870   -0.3210    0.3005 C   0  0  2

+    0.4259   -0.7450   -0.6163 N   0  0  0

+    1.9951    0.9660   -0.1135 O   0  0  0

+    2.6912   -1.2802    0.1733 C   0  0  1

+   -0.9053   -0.4306   -0.3364 C   0  0  0

+    0.7215   -1.4088   -1.6821 N   0  0  0

+    3.3168    1.0562    0.4616 C   0  0  1

+    3.9226   -0.3534    0.2817 C   0  0  1

+    2.6874   -2.1974    1.2691 O   0  0  0

+   -1.6859   -1.3062    0.4083 C   0  0  0

+   -1.4512    0.7616   -0.7973 C   0  0  0

+   -0.1477   -1.6811   -2.4907 O   0  0  0

+    4.1470    2.0724   -0.3252 C   0  0  0

+    4.6781   -0.6991    1.4444 O   0  0  0

+   -3.0024   -0.9920    0.6832 C   0  0  0

+   -2.7680    1.0692   -0.5187 C   0  0  0

+    3.5360    3.3608   -0.2321 O   0  0  0

+   -3.5438    0.1924    0.2182 C   0  0  0

+   -4.9553    0.5255    0.5144 N   0  3  0

+   -5.4336    1.5683    0.1056 O   0  0  0

+   -5.6383   -0.2433    1.1670 O   0  5  0

+    0.7899    0.3732    0.0000 H   0  0  0

+    1.8041   -1.7055    0.0000 H   0  0  0

+    2.8652    1.9302    0.0000 H   0  0  0

+    4.6263    0.3341    0.0000 H   0  0  0

+    2.6833   -3.1812    0.0000 H   0  0  0

+   -1.3912   -2.2448    0.0000 H   0  0  0

+   -0.8284    1.5232    0.0000 H   0  0  0

+    4.8090    1.3447    0.0000 H   0  0  0

+    4.9642    2.6201    0.0000 H   0  0  0

+    5.5727   -1.1084    0.0000 H   0  0  0

+   -3.6272   -1.7519    0.0000 H   0  0  0

+   -3.0667    2.0066    0.0000 H   0  0  0

+    3.1145    4.2497    0.0000 H   0  0  0

+  1  2  1  0

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+  7  8  1  0

+ 16 18  1  0

+  1 22  1  0

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+ 13 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78865-83-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 48                          1 V2000

+   -4.1601    3.7544    0.4821 N   0  0  0

+   -5.0904    4.1639   -0.3761 C   0  0  0

+   -3.4135    4.8454    0.8586 C   0  0  0

+   -3.9684    2.3794    0.9499 C   0  0  0

+   -4.9572    5.4753   -0.5545 N   0  3  0

+   -3.9061    5.9090    0.2180 C   0  0  0

+   -2.8184    1.5185   -0.1578 S   0  0  0

+   -5.7875    6.3127   -1.4237 C   0  0  0

+   -2.7712   -0.1096    0.6406 C   0  0  0

+   -1.8360   -1.0342   -0.1414 C   0  0  0

+   -1.7962   -2.4074    0.5320 C   0  0  0

+   -0.8610   -3.3319   -0.2500 C   0  0  0

+   -0.8212   -4.7052    0.4234 C   0  0  0

+    0.1141   -5.6297   -0.3585 C   0  0  0

+    0.1539   -7.0030    0.3149 C   0  0  0

+    1.0891   -7.9275   -0.4671 C   0  0  0

+    1.1289   -9.3008    0.2063 C   0  0  0

+    2.0641  -10.2253   -0.5757 C   0  0  0

+   14.8594    4.4869   -0.0154 Cl  0  0  0

+   -5.9437    3.6669    0.0000 H   0  0  0

+   -2.4294    4.7633    0.0000 H   0  0  0

+   -4.9485    2.4994    0.0000 H   0  0  0

+   -4.3367    1.4632    0.0000 H   0  0  0

+   -3.5464    6.8286    0.0000 H   0  0  0

+   -5.0863    7.0080    0.0000 H   0  0  0

+   -6.4828    7.0139    0.0000 H   0  0  0

+   -6.4887    5.6174    0.0000 H   0  0  0

+   -3.7302    0.1257    0.0000 H   0  0  0

+   -3.2534   -0.9713    0.0000 H   0  0  0

+   -0.8770   -1.2695    0.0000 H   0  0  0

+   -1.3538   -0.1725    0.0000 H   0  0  0

+   -2.7552   -2.1721    0.0000 H   0  0  0

+   -2.2783   -3.2692    0.0000 H   0  0  0

+    0.0980   -3.5672    0.0000 H   0  0  0

+   -0.3789   -2.4701    0.0000 H   0  0  0

+   -1.7802   -4.4700    0.0000 H   0  0  0

+   -1.3033   -5.5670    0.0000 H   0  0  0

+    1.0731   -5.8649    0.0000 H   0  0  0

+    0.5962   -4.7679    0.0000 H   0  0  0

+   -0.8051   -6.7677    0.0000 H   0  0  0

+   -0.3282   -7.8648    0.0000 H   0  0  0

+    2.0481   -8.1628    0.0000 H   0  0  0

+    1.5712   -7.0657    0.0000 H   0  0  0

+    0.1699   -9.0655    0.0000 H   0  0  0

+    0.6468  -10.1626    0.0000 H   0  0  0

+    1.3699  -10.9276    0.0000 H   0  0  0

+    2.7664  -10.9195    0.0000 H   0  0  0

+    2.7583   -9.5230    0.0000 H   0  0  0

+   15.8469    4.4869    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+ 17 18  1  0

+  5  6  1  0

+  2 20  1  0

+  3 21  1  0

+  4 22  1  0

+  4 23  1  0

+  6 24  1  0

+  8 25  1  0

+  8 26  1  0

+  8 27  1  0

+  9 28  1  0

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+ 10 30  1  0

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+ 17 44  1  0

+ 17 45  1  0

+ 18 46  1  0

+ 18 47  1  0

+ 18 48  1  0

+ 19 49  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64920-32-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+    1.3842   -0.0519   -0.1890 C   0  0  0

+    0.0208   -0.3500   -0.1082 C   0  0  0

+    1.7973    1.2733   -0.2243 C   0  0  0

+    2.4107   -1.1517   -0.2444 C   0  0  2

+   -0.9155    0.7095   -0.0646 C   0  0  0

+   -0.4303   -1.6909   -0.0704 C   0  0  0

+    0.8576    2.3116   -0.1792 C   0  0  0

+    3.2432    1.5710   -0.3095 C   0  0  0

+    3.6749   -0.7187    0.4958 C   0  0  1

+    2.7309   -1.4360   -1.6078 O   0  0  0

+   -2.3419    0.3829    0.0180 C   0  0  0

+   -0.4748    2.0354   -0.1006 C   0  0  0

+   -1.7425   -1.9898    0.0055 C   0  0  0

+    4.1236    0.6389    0.0260 C   0  0  0

+    3.4129   -0.6740    1.8999 O   0  0  0

+   -2.7279   -0.9761    0.0514 C   0  0  0

+   -3.3176    1.3811    0.0634 C   0  0  0

+   -4.0903   -1.2978    0.1294 C   0  0  0

+   -4.6365    1.0350    0.1392 C   0  0  0

+   -5.0201   -0.3006    0.1723 C   0  0  0

+    1.6797   -1.9011    0.0000 H   0  0  0

+    0.2718   -2.4674    0.0000 H   0  0  0

+    1.1823    3.3068    0.0000 H   0  0  0

+    3.5580    2.5694    0.0000 H   0  0  0

+    4.4191   -1.4550    0.0000 H   0  0  0

+    3.5137   -2.1311    0.0000 H   0  0  0

+   -1.1707    2.8175    0.0000 H   0  0  0

+   -2.0396   -2.9936    0.0000 H   0  0  0

+    5.1455    0.8662    0.0000 H   0  0  0

+    2.3809   -0.4979    0.0000 H   0  0  0

+   -3.0383    2.3900    0.0000 H   0  0  0

+   -4.3939   -2.2997    0.0000 H   0  0  0

+   -5.3682    1.7837    0.0000 H   0  0  0

+   -6.0381   -0.5447    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

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+  5 12  1  0

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+  8 14  2  0

+  9 15  1  0

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+ 16 18  1  0

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+ 18 20  2  0

+  7 12  2  0

+  9 14  1  0

+ 13 16  1  0

+ 19 20  1  0

+  4 21  1  0

+  6 22  1  0

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+  9 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+611-32-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.3393    0.9393   -0.0026 C   0  0  0

+   -0.0066   -0.4383   -0.0015 C   0  0  0

+    0.6846    1.9005   -0.0015 C   0  0  0

+   -1.6958    1.3136    0.0009 C   0  0  0

+    1.3483   -0.8141    0.0004 C   0  0  0

+   -0.9773   -1.3569   -0.0017 N   0  0  0

+    1.9851    1.4980    0.0007 C   0  0  0

+   -2.6375    0.3239    0.0054 C   0  0  0

+    2.3147    0.1439    0.0010 C   0  0  0

+    1.7288   -2.2722    0.0021 C   0  0  0

+   -2.2422   -1.0117   -0.0029 C   0  0  0

+    0.4496    2.9187    0.0000 H   0  0  0

+   -1.9750    2.3205    0.0000 H   0  0  0

+    2.7463    2.2139    0.0000 H   0  0  0

+   -3.6534    0.5686    0.0000 H   0  0  0

+    3.3202   -0.1404    0.0000 H   0  0  0

+    0.7177   -2.5360    0.0000 H   0  0  0

+    1.9926   -3.2833    0.0000 H   0  0  0

+    2.7399   -2.0084    0.0000 H   0  0  0

+   -2.9732   -1.7584    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

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+  7  9  1  0

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+  3 12  1  0

+  4 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+81-54-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.7010    0.5453    0.0883 C   0  0  0

+   -0.5453   -0.8591    0.0748 C   0  0  0

+    0.4862    1.4102    0.2181 C   0  0  0

+   -1.9731    1.1004   -0.0269 C   0  0  0

+    0.7999   -1.4441    0.1903 C   0  0  0

+   -1.6691   -1.6803   -0.0490 C   0  0  0

+    1.8303    0.8233    0.0252 C   0  0  0

+    0.3619    2.5909    0.4800 O   0  0  0

+   -3.0895    0.2611   -0.1554 C   0  0  0

+   -2.1318    2.4474   -0.0143 O   0  0  0

+    1.9839   -0.5751    0.0116 C   0  0  0

+    0.9369   -2.6286    0.4303 O   0  0  0

+   -2.9352   -1.1117   -0.1588 C   0  0  0

+   -1.5268   -3.0287   -0.0625 O   0  0  0

+    2.9428    1.6415   -0.1432 C   0  0  0

+   -4.3300    0.8008   -0.2677 O   0  0  0

+    3.2471   -1.1282   -0.1700 C   0  0  0

+    4.1922    1.0748   -0.3226 C   0  0  0

+    4.3432   -0.3002   -0.3362 C   0  0  0

+   -2.2532    3.4777    0.0000 H   0  0  0

+   -3.7733   -1.7232    0.0000 H   0  0  0

+   -1.4179   -4.0604    0.0000 H   0  0  0

+    2.8349    2.6733    0.0000 H   0  0  0

+   -5.2813    1.2147    0.0000 H   0  0  0

+    3.3683   -2.1585    0.0000 H   0  0  0

+    5.0322    1.6836    0.0000 H   0  0  0

+    5.2958   -0.7111    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

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+  9 16  1  0

+ 11 17  1  0

+ 15 18  2  0

+ 17 19  2  0

+  7 11  2  0

+  9 13  2  0

+ 18 19  1  0

+ 10 20  1  0

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+ 14 22  1  0

+ 15 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+ 19 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+127-69-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -1.4900   -0.4848    0.0533 C   0  0  0

+   -0.3301   -1.7955    0.2562 S   0  0  0

+   -2.3461   -0.4832   -1.0324 C   0  0  0

+   -1.5460    0.5372    0.9836 C   0  0  0

+    1.0607   -1.3511   -0.5252 N   0  0  0

+   -0.0065   -1.8140    1.6397 O   0  0  0

+   -0.8536   -2.8918   -0.4808 O   0  0  0

+   -3.2566    0.5428   -1.1944 C   0  0  0

+   -2.4538    1.5659    0.8277 C   0  0  0

+    1.7336   -0.2061   -0.1414 C   0  0  0

+   -3.3116    1.5736   -0.2652 C   0  0  0

+    2.8859    0.2894   -0.6845 C   0  0  0

+    1.3832    0.6453    0.8357 O   0  0  0

+   -4.2308    2.6128   -0.4263 N   0  0  0

+    3.1384    1.4560    0.0633 C   0  0  0

+    3.6977   -0.2803   -1.8191 C   0  0  0

+    2.1729    1.5556    0.9337 N   0  0  0

+    4.2957    2.4054   -0.1113 C   0  0  0

+   -2.7175   -1.3072    0.0000 H   0  0  0

+   -0.7097    0.8799    0.0000 H   0  0  0

+    1.6251   -2.0571    0.0000 H   0  0  0

+   -4.0927    0.1995    0.0000 H   0  0  0

+   -2.0784    2.3881    0.0000 H   0  0  0

+   -3.9439    3.4699    0.0000 H   0  0  0

+   -5.1165    2.4327    0.0000 H   0  0  0

+    3.1785   -1.0201    0.0000 H   0  0  0

+    4.4375   -0.7995    0.0000 H   0  0  0

+    4.2169    0.4595    0.0000 H   0  0  0

+    4.8689    1.7066    0.0000 H   0  0  0

+    4.9945    2.9786    0.0000 H   0  0  0

+    3.7225    3.1042    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  2  7  2  0

+  3  8  1  0

+  4  9  2  0

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+ 10 12  2  0

+ 10 13  1  0

+ 11 14  1  0

+ 12 15  1  0

+ 12 16  1  0

+ 13 17  1  0

+ 15 18  1  0

+  9 11  1  0

+ 15 17  2  0

+  3 19  1  0

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+  9 23  1  0

+ 14 24  1  0

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+ 16 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 18 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+134-50-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -1.1646    0.8922    0.0028 C   0  0  0

+   -1.2063   -0.5271    0.0016 C   0  0  0

+    0.0000    1.5390    0.0023 N   0  0  0

+   -2.3787    1.6083   -0.0013 C   0  0  0

+    0.0001   -1.2553    0.0003 C   0  0  0

+   -2.4472   -1.1860    0.0012 C   0  0  0

+    1.1642    0.8922    0.0011 C   0  0  0

+   -3.5604    0.9362   -0.0064 C   0  0  0

+    1.2061   -0.5271    0.0003 C   0  0  0

+    0.0003   -2.6335   -0.0005 N   0  0  0

+   -3.5970   -0.4577    0.0020 C   0  0  0

+    2.3788    1.6085    0.0007 C   0  0  0

+    2.4475   -1.1860   -0.0015 C   0  0  0

+    3.5602    0.9366   -0.0010 C   0  0  0

+    3.5968   -0.4578   -0.0020 C   0  0  0

+   -2.3705    2.6544    0.0000 H   0  0  0

+   -2.4872   -2.2314    0.0000 H   0  0  0

+   -4.4577    1.4740    0.0000 H   0  0  0

+   -0.9056   -3.1567    0.0000 H   0  0  0

+    0.9064   -3.1564    0.0000 H   0  0  0

+   -4.5201   -0.9500    0.0000 H   0  0  0

+    2.3706    2.6546    0.0000 H   0  0  0

+    2.4877   -2.2314    0.0000 H   0  0  0

+    4.4575    1.4744    0.0000 H   0  0  0

+    4.5199   -0.9501    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

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+  7 12  1  0

+  9 13  1  0

+ 12 14  2  0

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+  7  9  1  0

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+ 14 15  1  0

+  4 16  1  0

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+  8 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+42397-65-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.6524   -0.8637   -0.0212 C   0  0  0

+   -0.6524   -0.8637   -0.0211 C   0  0  0

+    1.3952    0.4104    0.0077 C   0  0  0

+    1.4023   -2.1325   -0.0440 C   0  0  0

+   -1.3952    0.4104    0.0080 C   0  0  0

+   -1.4023   -2.1323   -0.0494 C   0  0  0

+    2.8671    0.3429    0.0067 C   0  0  0

+    0.7392    1.5460    0.0327 C   0  0  0

+    2.7142   -2.0975   -0.0429 C   0  0  0

+    0.6598   -3.4039   -0.0669 C   0  0  0

+   -2.8671    0.3429    0.0072 C   0  0  0

+   -0.7392    1.5460    0.0328 C   0  0  0

+   -2.7143   -2.0974   -0.0480 C   0  0  0

+   -0.6598   -3.4037   -0.0781 C   0  0  0

+    3.4589   -0.8321   -0.0196 C   0  0  0

+    3.6040    1.4797    0.0322 N   0  3  0

+   -3.4589   -0.8321   -0.0190 C   0  0  0

+   -3.6040    1.4797    0.0337 N   0  3  0

+    3.3614    2.3804   -0.7510 O   0  0  0

+    4.5090    1.6009    0.8383 O   0  5  0

+   -4.5084    1.6005    0.8405 O   0  0  0

+   -3.3620    2.3808   -0.7493 O   0  5  0

+    1.2471    2.4260    0.0000 H   0  0  0

+    3.2303   -2.9727    0.0000 H   0  0  0

+    1.1656   -4.2851    0.0000 H   0  0  0

+   -1.2471    2.4260    0.0000 H   0  0  0

+   -3.2304   -2.9727    0.0000 H   0  0  0

+   -1.1657   -4.2849    0.0000 H   0  0  0

+    4.4744   -0.8653    0.0000 H   0  0  0

+   -4.4744   -0.8653    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  2  0

+  6 14  1  0

+  7 15  2  0

+  7 16  1  0

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+ 11 18  1  0

+ 16 19  2  0

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+ 18 22  1  0

+  8 12  1  0

+  9 15  1  0

+ 10 14  2  0

+ 13 17  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-39-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.8800    0.0024   -0.5886 C   0  0  0

+    1.5088   -1.1958   -0.3069 C   0  0  0

+    1.5115    1.1985   -0.3020 C   0  0  0

+   -0.4911    0.0050   -1.2138 C   0  0  0

+    2.7692   -1.1982    0.2614 C   0  0  0

+    2.7714    1.1961    0.2661 C   0  0  0

+   -1.8564   -0.0008    0.2008 Br  0  0  0

+    3.4004   -0.0025    0.5478 C   0  0  0

+    0.9830   -2.0636    0.0000 H   0  0  0

+    0.9885    2.0680    0.0000 H   0  0  0

+    0.0161    0.8838    0.0000 H   0  0  0

+   -1.0004    0.8826    0.0000 H   0  0  0

+    3.2923   -2.0676    0.0000 H   0  0  0

+    3.2972    2.0639    0.0000 H   0  0  0

+    4.4151   -0.0037    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  6  8  1  0

+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17564-64-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -0.5342   -2.2518   -0.4329 O   0  0  0

+   -0.1313   -1.1093   -0.3477 C   0  0  0

+    1.2607   -0.7047   -0.0583 C   0  0  0

+   -0.8758   -0.0002   -0.5067 N   0  0  0

+    1.2602    0.7048   -0.0565 C   0  0  0

+    2.4380   -1.3937    0.1847 C   0  0  0

+   -2.3086   -0.0003   -0.8121 C   0  0  0

+   -0.1312    1.1091   -0.3488 C   0  0  0

+    2.4372    1.3939    0.1881 C   0  0  0

+    3.6078   -0.6910    0.4280 C   0  0  0

+   -3.2507    0.0001    0.7252 Cl  0  0  0

+   -0.5342    2.2515   -0.4351 O   0  0  0

+    3.6074    0.6913    0.4293 C   0  0  0

+    2.4439   -2.4170    0.0000 H   0  0  0

+   -2.8205   -0.8863    0.0000 H   0  0  0

+   -1.7970   -0.8865    0.0000 H   0  0  0

+    2.4429    2.4172    0.0000 H   0  0  0

+    4.4985   -1.1948    0.0000 H   0  0  0

+    4.4979    1.1955    0.0000 H   0  0  0

+  2  1  2  0

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+  9 17  1  0

+ 10 18  1  0

+ 13 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6358-85-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 70 73                          1 V2000

+    2.3704    3.7547   -1.2993 Cl  0  0  0

+    2.1199    2.1308   -0.7391 C   0  0  0

+    0.8525    1.5905   -0.7357 C   0  0  0

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+   -0.7119   -0.2950   -0.2819 C   0  0  0

+    5.4277    1.2237    0.0888 N   0  0  0

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+   -1.8027    0.4894    0.0975 C   0  0  0

+    6.7770    1.7943    0.0806 C   0  0  0

+   -2.1714   -2.1667   -0.6496 C   0  0  0

+   -3.0696   -0.0475    0.1013 C   0  0  0

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+    7.1520    2.1770   -1.3279 C   0  0  0

+   -2.4106   -3.8233   -1.1101 Cl  0  0  0

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+ 41 67  1  0

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+ 43 69  1  0

+ 44 70  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7390-81-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 55 55                          1 V2000

+   -8.6673    0.4148   -0.2926 C   0  0  0

+   -9.9189   -0.4583   -0.1829 C   0  0  0

+   -9.4480    0.3435    0.9021 O   0  0  0

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+ 19 54  1  0

+ 19 55  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+21829-25-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 44                          1 V2000

+    0.0319   -0.3349   -0.3279 C   0  0  0

+   -0.0524    0.7474    0.7174 C   0  0  0

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+ 25 41  1  0

+ 25 42  1  0

+ 25 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+838-95-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+    0.6828    0.3814   -0.0013 C   0  0  0

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+ 15 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+215-62-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.2452    0.7529   -0.0039 C   0  0  0

+   -0.2922   -0.6620   -0.0031 C   0  0  0

+    1.0530    1.4504   -0.0020 C   0  0  0

+   -1.4282    1.4797   -0.0005 C   0  0  0

+    0.9672   -1.4314   -0.0010 C   0  0  0

+   -1.4503   -1.3013   -0.0034 N   0  0  0

+    2.2482    0.7104    0.0005 C   0  0  0

+    1.1055    2.8451   -0.0033 C   0  0  0

+   -2.6393    0.7705    0.0036 C   0  0  0

+    2.2032   -0.7627    0.0004 C   0  0  0

+    0.9367   -2.8272    0.0002 C   0  0  0

+   -2.6125   -0.6491   -0.0052 C   0  0  0

+    3.4734    1.3791    0.0017 C   0  0  0

+    2.3247    3.4864   -0.0020 C   0  0  0

+   -3.8750    1.4417    0.0077 C   0  0  0

+    3.3869   -1.5029    0.0029 C   0  0  0

+    2.1159   -3.5391    0.0027 C   0  0  0

+   -3.8320   -1.3537   -0.0050 C   0  0  0

+    3.5040    2.7563    0.0005 C   0  0  0

+   -5.0309    0.7240    0.0121 C   0  0  0

+    3.3360   -2.8794    0.0040 C   0  0  0

+   -5.0076   -0.6704   -0.0064 C   0  0  0

+   -1.4171    2.5265    0.0000 H   0  0  0

+    0.2198    3.4030    0.0000 H   0  0  0

+    0.0195   -3.3317    0.0000 H   0  0  0

+    4.3676    0.8349    0.0000 H   0  0  0

+    2.3614    4.5326    0.0000 H   0  0  0

+   -3.9054    2.4881    0.0000 H   0  0  0

+    4.3118   -1.0126    0.0000 H   0  0  0

+    2.0911   -4.5856    0.0000 H   0  0  0

+   -3.8334   -2.4005    0.0000 H   0  0  0

+    4.4241    3.2555    0.0000 H   0  0  0

+   -5.9500    1.2252    0.0000 H   0  0  0

+    4.2251   -3.4319    0.0000 H   0  0  0

+   -5.9105   -1.2000    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

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+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+957-52-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+    0.1642    0.2016    0.2251 C   0  0  0

+    0.7271   -0.9625    0.2094 C   0  0  0

+    1.1482    1.2655    0.0309 C   0  0  0

+   -1.2581    0.4682    0.4032 C   0  0  0

+    2.1682   -0.7543   -0.0023 C   0  0  0

+   -0.1663   -2.1216    0.3961 C   0  0  0

+    2.4229    0.5448   -0.1074 C   0  0  0

+    0.7033    2.4973    0.0258 C   0  0  0

+   -2.0538   -0.5616    0.5641 C   0  0  0

+   -1.6614    1.8846    0.3834 C   0  0  0

+    3.2810   -1.7167   -0.1059 C   0  0  0

+   -1.4605   -1.9171    0.5653 C   0  0  0

+    3.8019    1.0095   -0.3234 C   0  0  0

+   -0.7255    2.8002    0.2079 C   0  0  0

+   -3.5362   -0.3685    0.7548 C   0  0  0

+    4.5109   -1.2971   -0.2995 C   0  0  0

+    4.7888    0.1449   -0.4139 C   0  0  0

+   -4.3550   -0.3786   -0.8516 Cl  0  0  0

+    0.2355   -3.1315    0.0000 H   0  0  0

+    1.4172    3.3169    0.0000 H   0  0  0

+   -2.7119    2.1635    0.0000 H   0  0  0

+    3.0735   -2.7836    0.0000 H   0  0  0

+   -2.1247   -2.7774    0.0000 H   0  0  0

+    4.0149    2.0753    0.0000 H   0  0  0

+   -1.0288    3.8439    0.0000 H   0  0  0

+   -2.9173    0.5249    0.0000 H   0  0  0

+   -4.0464    0.5912    0.0000 H   0  0  0

+    5.3307   -2.0107    0.0000 H   0  0  0

+    5.8169    0.4976    0.0000 H   0  0  0

+  1  2  2  0

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+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+501-92-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -2.0948   -0.3934   -0.7444 C   0  0  0

+   -2.8942   -0.2538    0.5255 C   0  0  0

+   -0.6296   -0.2206   -0.4372 C   0  0  0

+   -3.8012    0.6858    0.6285 C   0  0  0

+    0.1400   -1.3199   -0.1048 C   0  0  0

+   -0.0560    1.0364   -0.4938 C   0  0  0

+    1.4837   -1.1642    0.1768 C   0  0  0

+    1.2868    1.1973   -0.2131 C   0  0  0

+    2.0603    0.0964    0.1259 C   0  0  0

+    3.3816    0.2521    0.4029 O   0  0  0

+   -2.6658   -1.2286    0.0000 H   0  0  0

+   -1.5710   -1.2589    0.0000 H   0  0  0

+   -3.3685   -1.1474    0.0000 H   0  0  0

+   -3.5221    1.6583    0.0000 H   0  0  0

+   -4.7829    0.4412    0.0000 H   0  0  0

+   -0.2747   -2.2427    0.0000 H   0  0  0

+   -0.6528    1.8533    0.0000 H   0  0  0

+    2.0786   -1.9825    0.0000 H   0  0  0

+    1.6989    2.1213    0.0000 H   0  0  0

+    4.3864    0.3705    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

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+  1 11  1  0

+  1 12  1  0

+  2 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+541-73-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -0.0002   -0.6103    0.0004 C   0  0  0

+   -1.1978    0.0815    0.0003 C   0  0  0

+    1.1979    0.0817    0.0002 C   0  0  0

+   -1.1971    1.4654    0.0000 C   0  0  0

+   -2.7015   -0.7859   -0.0001 Cl  0  0  0

+    1.1973    1.4650   -0.0001 C   0  0  0

+    2.7015   -0.7859   -0.0002 Cl  0  0  0

+   -0.0001    2.1560   -0.0002 C   0  0  0

+   -0.0002   -1.6479    0.0000 H   0  0  0

+   -2.0955    1.9846    0.0000 H   0  0  0

+    2.0957    1.9841    0.0000 H   0  0  0

+    0.0000    3.1936    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

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+  6  8  1  0

+  1  9  1  0

+  4 10  1  0

+  6 11  1  0

+  8 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95860-07-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    1.3722   -0.1573   -0.0031 C   0  0  0

+    0.0699   -0.6413   -0.0027 C   0  0  0

+    1.6005    1.2127   -0.0008 C   0  0  0

+    2.4494   -1.0464    0.0001 N   0  0  0

+   -0.9927    0.2404   -0.0001 C   0  0  0

+    0.5330    2.0892    0.0018 C   0  0  0

+    3.0114    1.7424   -0.0017 C   0  0  0

+    2.2148   -2.4428    0.0037 O   0  0  0

+   -0.7618    1.6041    0.0022 C   0  0  0

+   -2.3803   -0.2743   -0.0002 N   0  3  0

+   -3.3182    0.5029    0.0021 O   0  0  0

+   -2.5845   -1.4751   -0.0026 O   0  5  0

+   -0.1043   -1.6661    0.0000 H   0  0  0

+    3.4233   -0.6830    0.0000 H   0  0  0

+    0.7032    3.1147    0.0000 H   0  0  0

+    3.3768    0.7692    0.0000 H   0  0  0

+    3.9846    2.1078    0.0000 H   0  0  0

+    2.6460    2.7156    0.0000 H   0  0  0

+    2.0426   -3.4679    0.0000 H   0  0  0

+   -1.5635    2.2658    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+92072-09-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    0.8184    0.1121   -0.0044 C   0  0  0

+   -0.2831   -0.7718   -0.0001 C   0  0  0

+    0.6206    1.5107   -0.0155 C   0  0  0

+    2.1333   -0.4080    0.0083 C   0  0  0

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+   -2.7220   -1.1096   -0.0021 C   0  0  0

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+   -0.9246    3.4271   -0.0329 C   0  0  0

+    3.0155    1.8490   -0.0120 C   0  0  0

+    4.6074   -0.0577    0.0176 N   0  3  0

+   -3.1117    1.6692   -0.0240 C   0  0  0

+   -3.9946   -0.5873   -0.0083 C   0  0  0

+   -2.5274   -2.5770    0.0089 N   0  3  0

+   -2.2091    3.9182   -0.0388 C   0  0  0

+    5.4279    0.3956    0.7953 O   0  0  0

+    4.9741   -1.0954   -0.8733 O   0  5  0

+   -4.2055    0.7855   -0.0191 C   0  0  0

+   -3.3033    3.0619   -0.0355 C   0  0  0

+   -2.4687   -3.1915   -1.0411 O   0  0  0

+   -2.4093   -3.2664    1.2401 O   0  5  0

+   -0.8701   -2.8338    0.0000 H   0  0  0

+    1.6033    3.4160    0.0000 H   0  0  0

+    3.3031   -2.1962    0.0000 H   0  0  0

+    1.3891   -3.7000    0.0000 H   0  0  0

+   -0.1073    4.0936    0.0000 H   0  0  0

+    3.8439    2.5017    0.0000 H   0  0  0

+   -4.8233   -1.2396    0.0000 H   0  0  0

+   -2.3661    4.9611    0.0000 H   0  0  0

+   -5.1890    1.1663    0.0000 H   0  0  0

+   -4.2807    3.4580    0.0000 H   0  0  0

+  1  2  2  0

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+ 15 32  1  0

+ 18 33  1  0

+ 20 34  1  0

+ 23 35  1  0

+ 24 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+70403-81-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+   -0.5485    0.2441   -0.0088 C   0  0  0

+   -1.2284   -0.9897   -0.0254 C   0  0  0

+    0.9241    0.2782    0.0203 C   0  0  0

+   -1.2850    1.4274   -0.0261 C   0  0  0

+   -0.5332   -2.2173   -0.0149 C   0  0  0

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+    1.6552   -0.9268    0.0315 C   0  0  0

+    1.6035    1.4962    0.0364 C   0  0  0

+   -2.6869    1.3907   -0.0591 C   0  0  0

+   -0.6422    2.6214   -0.0104 O   0  0  0

+    0.9431   -2.2147    0.0147 C   0  0  0

+   -1.2058   -3.3579   -0.0319 N   0  0  0

+   -3.3599    0.2027   -0.0643 C   0  0  0

+   -3.2915   -2.2546   -0.0702 C   0  0  0

+    3.0509   -0.8902    0.0586 C   0  0  0

+    2.9808    1.5160    0.0631 C   0  0  0

+   -3.3863    2.5559   -0.0751 O   0  0  0

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+    1.5622   -3.2626    0.0246 O   0  0  0

+   -2.5231   -3.4019   -0.0589 C   0  0  0

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+   -3.4991    2.9886    1.2822 C   0  0  0

+    5.0637    0.3650    0.1006 O   0  0  0

+    5.4391    1.7438    0.1112 C   0  0  0

+    1.0677    2.3938    0.0000 H   0  0  0

+   -4.4052    0.1939    0.0000 H   0  0  0

+   -4.3352   -2.3135    0.0000 H   0  0  0

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+   -0.9617    4.1919    0.0000 H   0  0  0

+   -1.7777    2.9591    0.0000 H   0  0  0

+   -2.9999   -4.3322    0.0000 H   0  0  0

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+   -3.7628    4.0001    0.0000 H   0  0  0

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+ 22 34  1  0

+ 22 35  1  0

+ 22 36  1  0

+ 24 37  1  0

+ 24 38  1  0

+ 24 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88-05-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -1.0671   -0.0001    0.0014 C   0  0  0

+   -0.3711   -1.2020    0.0007 C   0  0  0

+   -0.3708    1.2022    0.0010 C   0  0  0

+   -2.4638    0.0000   -0.0035 N   0  0  0

+    1.0101   -1.1985   -0.0002 C   0  0  0

+   -1.1221   -2.5086    0.0015 C   0  0  0

+    1.0100    1.1985    0.0001 C   0  0  0

+   -1.1217    2.5088    0.0012 C   0  0  0

+    1.6999   -0.0002   -0.0005 C   0  0  0

+    3.2069   -0.0003   -0.0011 C   0  0  0

+   -2.9847    0.9023    0.0000 H   0  0  0

+   -2.9848   -0.9022    0.0000 H   0  0  0

+    1.5327   -2.0998    0.0000 H   0  0  0

+   -2.0254   -1.9894    0.0000 H   0  0  0

+   -1.6413   -3.4119    0.0000 H   0  0  0

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+  1  2  2  0

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+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  2  0

+  9 10  1  0

+  7  9  1  0

+  4 11  1  0

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+  5 13  1  0

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+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+779-02-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -1.2042    0.9295   -0.0028 C   0  0  0

+   -1.2042   -0.5372   -0.0018 C   0  0  0

+   -0.0001    1.6308   -0.0026 C   0  0  0

+   -2.4424    1.6076    0.0020 C   0  0  0

+   -0.0002   -1.2385   -0.0003 C   0  0  0

+   -2.4423   -1.2154   -0.0021 C   0  0  0

+    1.2045    0.9295   -0.0015 C   0  0  0

+   -3.5969    0.8938    0.0074 C   0  0  0

+    1.2045   -0.5372    0.0004 C   0  0  0

+   -0.0003   -2.7455    0.0012 C   0  0  0

+   -3.5969   -0.5016   -0.0032 C   0  0  0

+    2.4422    1.6074   -0.0008 C   0  0  0

+    2.4421   -1.2153    0.0016 C   0  0  0

+    3.5971    0.8934    0.0007 C   0  0  0

+    3.5970   -0.5015    0.0018 C   0  0  0

+   -0.0002    2.6770    0.0000 H   0  0  0

+   -2.4700    2.6534    0.0000 H   0  0  0

+   -2.4698   -2.2612    0.0000 H   0  0  0

+   -4.5107    1.4032    0.0000 H   0  0  0

+   -1.0465   -2.7454    0.0000 H   0  0  0

+   -0.0004   -3.7917    0.0000 H   0  0  0

+    1.0459   -2.7456    0.0000 H   0  0  0

+   -4.5107   -1.0110    0.0000 H   0  0  0

+    2.4697    2.6532    0.0000 H   0  0  0

+    2.4695   -2.2611    0.0000 H   0  0  0

+    4.5109    1.4028    0.0000 H   0  0  0

+    4.5107   -1.0110    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

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+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+298-00-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+    2.1850   -0.2054    0.1056 P   0  0  0

+    1.2542   -0.7783    1.2878 O   0  0  0

+    3.7334   -0.3645    0.5168 O   0  0  0

+    1.9017   -1.0300   -1.2479 O   0  0  0

+    1.7979    1.5962   -0.1720 S   0  0  0

+   -0.0337   -0.5465    0.9211 C   0  0  0

+    4.4995    0.2847   -0.4999 C   0  0  0

+    1.0540   -0.2141   -2.0589 C   0  0  0

+   -0.8205   -1.5879    0.4516 C   0  0  0

+   -0.5655    0.7311    1.0211 C   0  0  0

+   -2.1297   -1.3497    0.0798 C   0  0  0

+   -1.8749    0.9641    0.6482 C   0  0  0

+   -2.6556   -0.0748    0.1755 C   0  0  0

+   -4.0584    0.1775   -0.2234 N   0  3  0

+   -4.5228    1.3004   -0.1396 O   0  0  0

+   -4.7484   -0.7377   -0.6356 O   0  5  0

+    5.1332   -0.4631    0.0000 H   0  0  0

+    5.2473    0.9184    0.0000 H   0  0  0

+    3.8658    1.0325    0.0000 H   0  0  0

+    1.7337    0.4921    0.0000 H   0  0  0

+    0.3478    0.4656    0.0000 H   0  0  0

+    0.3743   -0.9203    0.0000 H   0  0  0

+   -0.4643   -2.5011    0.0000 H   0  0  0

+    0.0480    1.4956    0.0000 H   0  0  0

+   -2.7458   -2.1120    0.0000 H   0  0  0

+   -2.2340    1.8761    0.0000 H   0  0  0

+  1  2  1  0

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+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+77784-21-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 46                          1 V2000

+   -0.3091    0.9615    0.0466 C   0  0  0

+   -1.2297   -0.1050    0.0421 C   0  0  0

+    1.1242    0.6557    0.0763 C   0  0  0

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+   -2.1394    2.5497   -0.0154 C   0  0  0

+   -0.0979    3.4704    0.0142 O   0  0  0

+    0.5610   -1.7226    0.0894 C   0  0  0

+   -1.6813   -2.4988    0.0589 N   0  0  0

+   -3.0544    1.5115   -0.0067 C   0  0  0

+   -3.5678   -0.9285    0.0123 C   0  0  0

+    2.9018   -1.0077    0.1244 C   0  0  0

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+   -2.3199    3.9037   -0.0397 O   0  0  0

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+   -3.7602   -3.2682    0.0328 O   0  0  0

+    5.1587   -0.2791    0.1592 O   0  0  0

+    3.6382   -2.6532   -1.2029 C   0  0  0

+    5.8591    0.9665    0.1608 C   0  0  0

+    1.7863    2.6704    0.0000 H   0  0  0

+    0.8734   -2.7193    0.0000 H   0  0  0

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+   -0.2171    5.0838    0.0000 H   0  0  0

+   -1.5759    5.3547    0.0000 H   0  0  0

+   -2.1405   -4.2383    0.0000 H   0  0  0

+   -0.7941   -4.8461    0.0000 H   0  0  0

+   -0.1863   -3.4997    0.0000 H   0  0  0

+    2.8733   -3.3646    0.0000 H   0  0  0

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+ 26 37  1  0

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+ 26 39  1  0

+ 27 40  1  0

+ 27 41  1  0

+ 27 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+434-07-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 59                          1 V2000

+   -0.1635   -0.1363   -0.4501 C   0  0  1

+   -1.0627    0.9999    0.0544 C   0  0  2

+    1.2648    0.0576    0.0679 C   0  0  2

+   -0.6855   -1.5032   -0.0194 C   0  0  0

+   -2.4601    0.7450   -0.4787 C   0  0  1

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+   -2.1504   -1.7047   -0.4418 C   0  0  0

+   -2.9547   -0.5756    0.1716 C   0  0  2

+   -3.5362    1.7360   -0.0216 C   0  0  0

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+    3.1826    1.6427    0.2587 C   0  0  0

+    3.5826   -0.8079   -0.2680 C   0  0  0

+   -4.4512   -0.5709   -0.1214 C   0  0  1

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+   -1.2209   -0.2986    0.0000 H   0  0  0

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+   -2.5187   -1.5812    0.0000 H   0  0  0

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+   -5.1362   -2.2470    0.0000 H   0  0  0

+   -3.7412   -1.6614    0.0000 H   0  0  0

+   -5.9504   -1.9520    0.0000 H   0  0  0

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+ 22 55  1  0

+ 24 56  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+65089-17-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 44                          1 V2000

+   -1.8750    0.5987    0.0976 C   0  0  0

+   -2.9600    1.4621    0.0913 N   0  0  0

+   -0.6341    1.0754    0.1099 N   0  0  0

+   -2.0702   -0.7835    0.0968 C   0  0  0

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+   -4.7941    0.7553   -1.3106 C   0  0  0

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+   -1.1450   -3.3328    0.1036 Cl  0  0  0

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+    8.3753   -0.0998    0.1828 C   0  0  0

+    8.3527   -0.9208   -0.9866 O   0  0  0

+   -2.8092    2.4616    0.0000 H   0  0  0

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+   -5.9240   -0.7864    0.0000 H   0  0  0

+   -4.0706   -0.0668    0.0000 H   0  0  0

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+ 22 40  1  0

+ 23 41  1  0

+ 23 42  1  0

+ 24 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+123-28-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 93 92                          1 V2000

+    3.8619    0.2745    0.0028 C   0  0  0

+    2.7075    1.2432    0.0132 C   0  0  0

+    5.1233    0.7336    0.0077 O   0  0  0

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+    1.3896    0.4660    0.0048 C   0  0  0

+    6.2356   -0.1997   -0.0024 C   0  0  0

+    0.0000    1.6319    0.0174 S   0  0  0

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+   -5.1233    0.7336    0.0078 O   0  0  0

+   -3.6521   -0.9153   -0.0100 O   0  0  0

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+   -6.2356   -0.1997   -0.0023 C   0  0  0

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+  -10.0434    0.3713    0.0039 C   0  0  0

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+  -11.2154   -0.6121   -0.0067 C   0  0  0

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+  -12.5333    0.1651    0.0017 C   0  0  0

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+  -13.7054   -0.8184   -0.0089 C   0  0  0

+  -15.0232   -0.0412   -0.0005 C   0  0  0

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+  -16.8862   -1.9408    0.0000 H   0  0  0

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+  -16.8223    0.6688    0.0000 H   0  0  0

+  -18.3454    0.5426    0.0000 H   0  0  0

+  -19.3761   -2.1470    0.0000 H   0  0  0

+  -17.8530   -2.0208    0.0000 H   0  0  0

+  -19.4202    0.5348    0.0000 H   0  0  0

+  -20.9915    0.1293    0.0000 H   0  0  0

+  -20.5860   -1.4420    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 33 88  1  0

+ 34 89  1  0

+ 34 90  1  0

+ 35 91  1  0

+ 35 92  1  0

+ 35 93  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+87-25-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -0.5262    0.1155    0.1983 C   0  0  0

+   -1.4254   -0.8402   -0.3012 C   0  0  0

+    0.8838   -0.2427    0.4286 C   0  0  0

+   -0.9765    1.4107    0.4702 C   0  0  0

+   -2.7531   -0.4894   -0.5140 C   0  0  0

+   -0.9904   -2.1285   -0.5814 N   0  0  0

+    1.8601    0.3959   -0.2461 O   0  0  0

+    1.1668   -1.1139    1.2271 O   0  0  0

+   -2.2949    1.7406    0.2472 C   0  0  0

+   -3.1828    0.7914   -0.2352 C   0  0  0

+    3.2501    0.0429   -0.0191 C   0  0  0

+    4.1477    0.9106   -0.9035 C   0  0  0

+   -0.2907    2.1607    0.0000 H   0  0  0

+   -3.4478   -1.2311    0.0000 H   0  0  0

+   -1.6617   -2.8915    0.0000 H   0  0  0

+    0.0060   -2.3284    0.0000 H   0  0  0

+   -2.5824    2.7153    0.0000 H   0  0  0

+   -4.1758    1.0074    0.0000 H   0  0  0

+    2.8235   -0.8795    0.0000 H   0  0  0

+    4.0785   -0.5457    0.0000 H   0  0  0

+    4.8540    0.1799    0.0000 H   0  0  0

+    4.8784    1.6169    0.0000 H   0  0  0

+    3.4414    1.6413    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

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+ 10 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+107-92-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.4497   -0.6759    0.0000 C   0  0  0

+   -0.9041   -0.0140    0.0000 C   0  0  0

+    1.5415    0.3959    0.0000 C   0  0  0

+   -2.0176   -0.7635    0.0000 O   0  0  0

+   -0.9872    1.1914    0.0000 O   0  0  0

+    2.9160   -0.2761    0.0000 C   0  0  0

+   -0.1583   -1.6286    0.0000 H   0  0  0

+    1.3276   -1.3877    0.0000 H   0  0  0

+    2.1495    1.3486    0.0000 H   0  0  0

+    0.6636    1.1077    0.0000 H   0  0  0

+   -2.9552   -1.3946    0.0000 H   0  0  0

+    2.4196   -1.2915    0.0000 H   0  0  0

+    3.9314   -0.7725    0.0000 H   0  0  0

+    3.4124    0.7393    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  1  7  1  0

+  1  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+88847-89-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+   -0.0797   -0.2197    0.0007 N   0  0  0

+   -1.3759    0.2137   -0.1173 C   0  0  0

+    1.1256    0.5865   -0.2073 C   0  0  2

+   -0.1183   -1.5400    0.3536 C   0  0  0

+   -2.1844   -0.8901    0.1701 C   0  0  0

+   -1.9407    1.3869   -0.4269 N   0  0  0

+    2.1940   -0.2595   -0.6856 O   0  0  0

+    1.6262    1.1242    1.1516 C   0  0  0

+   -1.3605   -1.9319    0.4564 N   0  0  0

+    0.9664   -2.3230    0.5640 O   0  0  0

+   -3.5878   -0.7316    0.1240 C   0  0  0

+   -3.2474    1.5221   -0.4662 C   0  0  0

+    3.4120    0.4447   -0.3592 C   0  0  1

+    3.1650    1.0288    1.0494 C   0  0  1

+   -4.0868    0.4827   -0.1966 N   0  0  0

+   -4.3305   -1.6676    0.3679 O   0  0  0

+   -3.7820    2.7451   -0.7883 N   0  0  0

+    4.5753   -0.5476   -0.3030 C   0  0  0

+    3.7297    2.3391    1.1274 O   0  0  0

+    4.7461   -1.1544   -1.5855 O   0  0  0

+    0.4763    1.3491    0.0000 H   0  0  0

+    1.9137    2.0836    0.0000 H   0  0  0

+    0.7573    1.6222    0.0000 H   0  0  0

+    1.7785   -2.9092    0.0000 H   0  0  0

+    4.2199    1.0366    0.0000 H   0  0  0

+    4.1665    1.0254    0.0000 H   0  0  0

+   -5.0779    0.6271    0.0000 H   0  0  0

+   -3.1878    3.5513    0.0000 H   0  0  0

+   -4.7773    2.8565    0.0000 H   0  0  0

+    5.5755   -0.6002    0.0000 H   0  0  0

+    4.9462    0.3827    0.0000 H   0  0  0

+    4.1261    3.2589    0.0000 H   0  0  0

+    5.0175   -2.1185    0.0000 H   0  0  0

+  1  2  1  0

+  3  1  1  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

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+  5  9  1  0

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+ 17 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+105-11-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -1.3674   -0.3292    0.0023 C   0  0  0

+   -0.3557   -1.3940    0.0016 C   0  0  0

+   -0.9511    1.0795    0.0018 C   0  0  0

+   -2.6434   -0.6363   -0.0021 N   0  0  0

+    0.9511   -1.0795    0.0004 C   0  0  0

+    0.3557    1.3940    0.0006 C   0  0  0

+   -3.6187    0.3903   -0.0014 O   0  0  0

+    1.3674    0.3292   -0.0001 C   0  0  0

+    2.6434    0.6363   -0.0008 N   0  0  0

+    3.6187   -0.3903   -0.0010 O   0  0  0

+   -0.6567   -2.4125    0.0000 H   0  0  0

+   -1.6826    1.8494    0.0000 H   0  0  0

+    1.6826   -1.8494    0.0000 H   0  0  0

+    0.6567    2.4125    0.0000 H   0  0  0

+   -4.3502    1.1603    0.0000 H   0  0  0

+    4.3502   -1.1603    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  2  0

+  4  7  1  0

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+  6  8  1  0

+  2 11  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+479-45-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+    0.4667   -0.0009   -0.2688 C   0  0  0

+   -0.2235   -1.2032   -0.1776 C   0  0  0

+   -0.2236    1.2010   -0.1798 C   0  0  0

+    1.8524   -0.0008   -0.4439 N   0  0  0

+   -1.5927   -1.1996    0.0012 C   0  0  0

+    0.5081   -2.4865   -0.2715 N   0  3  0

+   -1.5933    1.1974   -0.0009 C   0  0  0

+    0.5076    2.4844   -0.2759 N   0  3  0

+    2.6995    0.0049    0.6720 N   0  3  0

+    2.4201   -0.0068   -1.7944 C   0  0  0

+   -2.2770   -0.0009    0.0894 C   0  0  0

+    0.0518   -3.4006   -0.9346 O   0  0  0

+    1.5665   -2.6284    0.3145 O   0  5  0

+    0.0258    3.4148   -0.8970 O   0  0  0

+    1.5912    2.6100    0.2661 O   0  5  0

+    3.9079    0.0050    0.5194 O   0  0  0

+    2.2275    0.0099    1.7949 O   0  5  0

+   -3.7448   -0.0010    0.2811 N   0  3  0

+   -4.3488    1.0538    0.3590 O   0  0  0

+   -4.3485   -1.0558    0.3609 O   0  5  0

+   -2.0805   -2.0372    0.0000 H   0  0  0

+   -2.0812    2.0349    0.0000 H   0  0  0

+    2.4099   -0.9760    0.0000 H   0  0  0

+    3.3893   -0.0170    0.0000 H   0  0  0

+    2.4303    0.9624    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  4  9  1  0

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+ 11 18  1  0

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+  7 11  2  0

+  5 21  1  0

+  7 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+613-47-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+   -0.7723    0.6301   -0.0031 C   0  0  0

+   -0.9741   -0.7732   -0.0010 C   0  0  0

+    0.5362    1.1391   -0.0029 C   0  0  0

+   -1.8870    1.4871    0.0006 C   0  0  0

+    0.1373   -1.6337    0.0011 C   0  0  0

+   -2.2852   -1.2796   -0.0008 C   0  0  0

+    1.6032    0.2675   -0.0007 C   0  0  0

+   -3.1416    0.9600    0.0060 C   0  0  0

+    1.3946   -1.1168    0.0013 C   0  0  0

+   -3.3400   -0.4196   -0.0025 C   0  0  0

+    2.9058    0.7699   -0.0004 N   0  0  0

+    4.0077   -0.1194    0.0018 O   0  0  0

+    0.7003    2.1761    0.0000 H   0  0  0

+   -1.7521    2.5283    0.0000 H   0  0  0

+   -0.0034   -2.6742    0.0000 H   0  0  0

+   -2.4501   -2.3165    0.0000 H   0  0  0

+   -3.9724    1.6020    0.0000 H   0  0  0

+    2.2207   -1.7648    0.0000 H   0  0  0

+   -4.3181   -0.8012    0.0000 H   0  0  0

+    3.0684    1.8072    0.0000 H   0  0  0

+    4.8247   -0.7788    0.0000 H   0  0  0

+  1  2  1  0

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+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+76150-91-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+    3.0782   -0.8159   -0.6106 C   0  0  0

+    2.6654   -2.1081   -0.6506 O   0  0  0

+    3.6045   -0.2974    0.5672 C   0  0  0

+    2.9809   -0.0637   -1.6938 N   0  0  0

+    1.3445   -2.1088   -0.3286 C   0  0  0

+    4.0223    1.0223    0.5945 C   0  0  0

+    3.7354   -1.2911    1.9847 Cl  0  0  0

+    3.3706    1.1971   -1.6991 C   0  0  0

+    0.6715   -3.3109   -0.1630 C   0  0  0

+    0.6711   -0.9080   -0.1599 C   0  0  0

+    3.8982    1.7802   -0.5632 C   0  0  0

+   -0.6701   -3.3116    0.1640 C   0  0  0

+   -0.6709   -0.9087    0.1672 C   0  0  0

+    4.4065    3.4400   -0.5841 Cl  0  0  0

+   -1.3451   -2.1104    0.3271 C   0  0  0

+   -2.6661   -2.1111    0.6490 O   0  0  0

+   -3.0800   -0.8193    0.6101 C   0  0  0

+   -3.6005   -0.2984   -0.5694 C   0  0  0

+   -2.9896   -0.0698    1.6957 N   0  0  0

+   -4.0197    1.0209   -0.5956 C   0  0  0

+   -3.7226   -1.2887   -1.9900 Cl  0  0  0

+   -3.3807    1.1906    1.7020 C   0  0  0

+   -3.9027    1.7760    0.5647 C   0  0  0

+   -4.4126    3.4353    0.5868 Cl  0  0  0

+    5.0104    0.9509    0.0000 H   0  0  0

+    2.5097    1.6873    0.0000 H   0  0  0

+    1.1727   -4.1655    0.0000 H   0  0  0

+    1.1716   -0.0530    0.0000 H   0  0  0

+   -1.1702   -4.1668    0.0000 H   0  0  0

+   -1.1718   -0.0539    0.0000 H   0  0  0

+   -5.0075    0.9447    0.0000 H   0  0  0

+   -2.5183    1.6782    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  2  0

+  6 11  1  0

+  9 12  2  0

+ 10 13  1  0

+ 11 14  1  0

+ 12 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+ 17 18  1  0

+ 17 19  2  0

+ 18 20  2  0

+ 18 21  1  0

+ 19 22  1  0

+ 20 23  1  0

+ 23 24  1  0

+  8 11  2  0

+ 13 15  2  0

+ 22 23  2  0

+  6 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 20 31  1  0

+ 22 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+89021-88-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 44                          1 V2000

+   -1.5223   -1.5541   -0.0228 C   0  0  1

+   -2.5849   -2.5566    0.3473 C   0  0  0

+   -1.7785   -0.2912    0.6741 N   0  0  0

+   -0.1493   -2.0922    0.3851 C   0  0  0

+   -2.5525   -3.7976   -0.1775 N   0  0  0

+   -3.4691   -2.2467    1.1174 O   0  0  0

+   -2.5502    0.6518    0.0982 C   0  0  0

+    1.1269   -0.8881   -0.0594 S   0  0  0

+   -3.5855   -4.7722    0.1823 C   0  0  0

+   -2.8138    1.9509    0.8151 C   0  0  0

+   -3.0325    0.4549   -0.9971 O   0  0  0

+    2.8201   -1.2301    0.2882 C   0  0  0

+   -3.3219   -6.0713   -0.5346 C   0  0  0

+   -3.7110    2.8380   -0.0503 C   0  0  0

+    3.7669   -0.3368   -0.0415 C   0  0  0

+    3.2642   -2.7219    1.0569 Cl  0  0  0

+   -4.1458   -7.1158   -0.3556 O   0  0  0

+   -2.3690   -6.1727   -1.2705 O   0  0  0

+   -3.9786    4.1569    0.6775 C   0  0  1

+    3.3929    0.9178   -0.7065 C   0  0  0

+    5.4331   -0.6651    0.3184 Cl  0  0  0

+   -4.8623    5.0307   -0.1749 C   0  0  0

+   -4.6476    3.8834    1.9564 N   0  0  0

+    3.3825    2.0610   -0.0175 C   0  0  0

+    2.9642    0.9142   -2.3887 Cl  0  0  0

+   -4.3146    5.8857   -1.0528 O   0  0  0

+   -6.0638    4.9616   -0.0681 O   0  0  0

+    2.9591    3.5472   -0.8083 Cl  0  0  0

+    3.7924    2.0615    1.6695 Cl  0  0  0

+   -0.7786   -0.9293    0.0000 H   0  0  0

+   -0.9009    0.1252    0.0000 H   0  0  0

+   -0.6324   -2.9349    0.0000 H   0  0  0

+    0.6136   -2.6935    0.0000 H   0  0  0

+   -1.6556   -4.1707    0.0000 H   0  0  0

+   -4.1105   -3.9549    0.0000 H   0  0  0

+   -4.4856   -5.1375    0.0000 H   0  0  0

+   -1.8502    1.8284    0.0000 H   0  0  0

+   -2.3886    2.8243    0.0000 H   0  0  0

+   -4.6746    2.9605    0.0000 H   0  0  0

+   -4.1362    1.9646    0.0000 H   0  0  0

+   -4.7474   -7.8785    0.0000 H   0  0  0

+   -3.1241    4.6188    0.0000 H   0  0  0

+   -5.4155    4.4783    0.0000 H   0  0  0

+   -4.7788    2.9209    0.0000 H   0  0  0

+   -3.7906    6.7036    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+  7 11  2  0

+  8 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 12 15  2  0

+ 12 16  1  0

+ 13 17  1  0

+ 13 18  2  0

+ 14 19  1  0

+ 15 20  1  0

+ 15 21  1  0

+ 19 22  1  0

+ 19 23  1  0

+ 20 24  2  0

+ 20 25  1  0

+ 22 26  1  0

+ 22 27  2  0

+ 24 28  1  0

+ 24 29  1  0

+  1 30  1  0

+  3 31  1  0

+  4 32  1  0

+  4 33  1  0

+  5 34  1  0

+  9 35  1  0

+  9 36  1  0

+ 10 37  1  0

+ 10 38  1  0

+ 14 39  1  0

+ 14 40  1  0

+ 17 41  1  0

+ 19 42  1  0

+ 23 43  1  0

+ 23 44  1  0

+ 26 45  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+122-48-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+   -0.1342    0.4298   -0.4245 C   0  0  0

+    0.7030   -0.6629   -0.2981 C   0  0  0

+    0.3651    1.7092   -0.2657 C   0  0  0

+   -1.5932    0.2263   -0.7423 C   0  0  0

+    2.0460   -0.4772   -0.0116 C   0  0  0

+    1.7039    1.9014    0.0203 C   0  0  0

+   -2.3849    0.0922    0.5600 C   0  0  0

+    2.5486    0.8105    0.1483 C   0  0  0

+    2.8709   -1.5511    0.1135 O   0  0  0

+   -3.8439   -0.1114    0.2422 C   0  0  0

+    3.8658    0.9979    0.4296 O   0  0  0

+    2.0699   -2.7146   -0.1025 C   0  0  0

+   -4.8430   -0.2722    1.3589 C   0  0  0

+   -4.2124   -0.1456   -0.9073 O   0  0  0

+    0.3141   -1.6096    0.0000 H   0  0  0

+   -0.2710    2.5110    0.0000 H   0  0  0

+   -1.2181    1.1785    0.0000 H   0  0  0

+   -2.2380    1.0210    0.0000 H   0  0  0

+    2.0879    2.8500    0.0000 H   0  0  0

+   -2.7600   -0.8600    0.0000 H   0  0  0

+   -1.7400   -0.7025    0.0000 H   0  0  0

+    4.8790    1.1421    0.0000 H   0  0  0

+    1.2269   -2.1343    0.0000 H   0  0  0

+    1.4896   -3.5576    0.0000 H   0  0  0

+    2.9129   -3.2949    0.0000 H   0  0  0

+   -5.0056    0.7382    0.0000 H   0  0  0

+   -5.8534   -0.4348    0.0000 H   0  0  0

+   -4.6804   -1.2826    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  7 10  1  0

+  8 11  1  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+  6  8  1  0

+  2 15  1  0

+  3 16  1  0

+  4 17  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+117929-15-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.7362   -0.0704   -0.0011 C   0  0  0

+   -0.7362   -0.0704   -0.0011 C   0  0  0

+    1.4388    1.2254    0.0002 C   0  0  0

+    1.3982   -1.2030    0.0031 C   0  0  0

+   -1.4388    1.2254    0.0002 C   0  0  0

+   -1.3982   -1.2030   -0.0018 C   0  0  0

+    2.7538    1.2434    0.0003 C   0  0  0

+    0.6560    2.4703    0.0008 C   0  0  0

+    2.8707   -1.1793    0.0031 C   0  0  0

+    0.6596   -2.4772    0.0067 C   0  0  0

+   -2.7538    1.2434    0.0004 C   0  0  0

+   -0.6560    2.4703    0.0009 C   0  0  0

+   -2.8707   -1.1793   -0.0016 C   0  0  0

+   -0.6596   -2.4772   -0.0032 C   0  0  0

+    3.5052   -0.0247   -0.0009 C   0  0  0

+   -3.5052   -0.0247   -0.0008 C   0  0  0

+    4.8600   -0.0028   -0.0012 N   0  3  0

+   -4.8600   -0.0028   -0.0002 N   0  3  0

+    5.4860   -1.0476   -0.0022 O   0  0  0

+    5.4518    1.0618   -0.0005 O   0  5  0

+   -5.4860   -1.0476   -0.0012 O   0  0  0

+   -5.4518    1.0618    0.0013 O   0  5  0

+    3.2509    2.1298    0.0000 H   0  0  0

+    1.1474    3.3598    0.0000 H   0  0  0

+    3.3951   -2.0498    0.0000 H   0  0  0

+    1.1670   -3.3577    0.0000 H   0  0  0

+   -3.2509    2.1298    0.0000 H   0  0  0

+   -1.1474    3.3598    0.0000 H   0  0  0

+   -3.3951   -2.0498    0.0000 H   0  0  0

+   -1.1670   -3.3577    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

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+  8 12  2  0

+  9 15  2  0

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+  7 23  1  0

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+  9 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7220-81-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+    1.4678    0.2459    0.3152 C   0  0  0

+    0.0942    0.3830    0.3212 C   0  0  0

+    2.5818    1.2576    0.4944 C   0  0  1

+    2.0637   -0.9978    0.1401 C   0  0  0

+   -0.7115   -0.7628    0.1054 C   0  0  0

+   -0.4707    1.5924    0.5604 O   0  0  0

+    3.8118    0.3394    0.7582 C   0  0  1

+    2.8877    1.9035   -0.8730 C   0  0  0

+    1.2633   -2.1334   -0.0191 C   0  0  0

+    3.4197   -0.8967    0.1409 O   0  0  0

+   -2.1039   -0.5794    0.0208 C   0  0  0

+   -0.1116   -2.0259   -0.0317 C   0  0  0

+   -1.7158    1.8718    0.0875 C   0  0  0

+    4.8711    0.9209   -0.0315 O   0  0  0

+    4.2533    1.3068   -1.2779 C   0  0  0

+   -2.6350    0.7174    0.0212 C   0  0  0

+   -3.2139   -1.5765   -0.0751 C   0  0  0

+   -0.8805   -3.1335   -0.1761 O   0  0  0

+   -2.0478    2.9910   -0.2552 O   0  0  0

+   -4.0781    0.6909   -0.0582 C   0  0  0

+   -4.5169   -0.7572   -0.1248 C   0  0  0

+    0.0119   -4.2438   -0.2899 C   0  0  0

+   -4.8099    1.6593   -0.0697 O   0  0  0

+    1.7447    1.8781    0.0000 H   0  0  0

+    4.6168   -0.3222    0.0000 H   0  0  0

+    3.3146    2.8541    0.0000 H   0  0  0

+    1.9415    2.3399    0.0000 H   0  0  0

+    1.7066   -3.0764    0.0000 H   0  0  0

+    5.1483    1.8404    0.0000 H   0  0  0

+    4.1879    2.3467    0.0000 H   0  0  0

+   -3.8477   -2.4036    0.0000 H   0  0  0

+   -2.4489   -2.2840    0.0000 H   0  0  0

+   -5.4833   -0.3676    0.0000 H   0  0  0

+   -4.9909   -1.6851    0.0000 H   0  0  0

+   -0.8003   -4.8966    0.0000 H   0  0  0

+    0.6647   -5.0560    0.0000 H   0  0  0

+    0.8241   -3.5910    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

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+  4 10  1  0

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+ 20 23  2  0

+  7 10  1  0

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+ 13 16  1  0

+ 14 15  1  0

+ 20 21  1  0

+  3 24  1  0

+  7 25  1  0

+  8 26  1  0

+  8 27  1  0

+  9 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+ 21 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+616-23-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+   -0.4390    0.4350   -0.2165 C   0  0  0

+   -1.6968    1.1200    0.3215 C   0  0  0

+    0.7941    1.0121    0.4816 C   0  0  0

+   -0.5363   -1.3368    0.1028 Cl  0  0  0

+   -2.8485    0.5811   -0.3306 O   0  0  0

+    2.2765    0.2049   -0.1523 Cl  0  0  0

+   -0.4063    1.5087    0.0000 H   0  0  0

+   -0.9965    1.9345    0.0000 H   0  0  0

+   -2.3461    1.9757    0.0000 H   0  0  0

+    1.4944    1.8266    0.0000 H   0  0  0

+    0.1447    1.8677    0.0000 H   0  0  0

+   -3.8214    0.1258    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+80-08-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    0.0000   -1.4625    0.0000 S   0  0  0

+   -1.4200   -0.4193   -0.0002 C   0  0  0

+    1.4200   -0.4193    0.0002 C   0  0  0

+   -0.0002   -2.1146    1.2626 O   0  0  0

+    0.0002   -2.1146   -1.2625 O   0  0  0

+   -1.9757   -0.0109   -1.1986 C   0  0  0

+   -1.9796   -0.0154    1.1983 C   0  0  0

+    1.9757   -0.0109    1.1986 C   0  0  0

+    1.9796   -0.0154   -1.1983 C   0  0  0

+   -3.0888    0.8068   -1.2024 C   0  0  0

+   -3.0924    0.8021    1.2018 C   0  0  0

+    3.0888    0.8068    1.2024 C   0  0  0

+    3.0924    0.8021   -1.2018 C   0  0  0

+   -3.6499    1.2189   -0.0006 C   0  0  0

+    3.6499    1.2189    0.0006 C   0  0  0

+   -4.7753    2.0462   -0.0008 N   0  0  0

+    4.7753    2.0462    0.0008 N   0  0  0

+   -1.6665    0.4099    0.0000 H   0  0  0

+   -2.2870   -0.4375    0.0000 H   0  0  0

+    1.6665    0.4099    0.0000 H   0  0  0

+    2.2870   -0.4375    0.0000 H   0  0  0

+   -2.7797    1.2276    0.0000 H   0  0  0

+   -3.4033    0.3826    0.0000 H   0  0  0

+    2.7797    1.2276    0.0000 H   0  0  0

+    3.4033    0.3826    0.0000 H   0  0  0

+   -4.7178    2.5652    0.0000 H   0  0  0

+   -5.2535    1.8365    0.0000 H   0  0  0

+    5.2535    1.8365    0.0000 H   0  0  0

+    4.7178    2.5652    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  2  0

+  2  7  1  0

+  3  8  2  0

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+  6 10  1  0

+  7 11  2  0

+  8 12  1  0

+  9 13  2  0

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+ 12 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 11 14  1  0

+ 13 15  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100-75-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.4551   -0.2888    0.2456 N   0  0  0

+    0.5306   -1.3695    0.3838 C   0  0  0

+   -0.0405    1.0883    0.5461 C   0  0  0

+   -1.6603   -0.5435   -0.1375 N   0  0  0

+    1.7727   -1.0120   -0.4385 C   0  0  0

+    1.2081    1.4182   -0.2779 C   0  0  0

+   -2.4682    0.3612   -0.2482 O   0  0  0

+    2.2850    0.3647   -0.0090 C   0  0  0

+   -0.3223   -1.9361    0.0000 H   0  0  0

+    0.9606   -2.2989    0.0000 H   0  0  0

+   -0.1170    2.1094    0.0000 H   0  0  0

+   -1.0584    1.1995    0.0000 H   0  0  0

+    1.8424   -2.0336    0.0000 H   0  0  0

+    2.7861   -1.1590    0.0000 H   0  0  0

+    2.0433    2.0107    0.0000 H   0  0  0

+    0.7741    2.3457    0.0000 H   0  0  0

+    3.1858   -0.1223    0.0000 H   0  0  0

+    2.8924    1.1891    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

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+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  8 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+366-18-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.7418    0.0041   -0.0023 C   0  0  0

+   -0.7418   -0.0041   -0.0023 C   0  0  0

+    1.4259    1.2177   -0.0023 C   0  0  0

+    1.4059   -1.1442    0.0033 N   0  0  0

+   -1.4259   -1.2177   -0.0023 C   0  0  0

+   -1.4059    1.1441    0.0032 N   0  0  0

+    2.8102    1.2095   -0.0018 C   0  0  0

+    2.7226   -1.1805    0.0039 C   0  0  0

+   -2.8102   -1.2095   -0.0018 C   0  0  0

+   -2.7226    1.1805    0.0039 C   0  0  0

+    3.4652   -0.0137   -0.0014 C   0  0  0

+   -3.4652    0.0138   -0.0013 C   0  0  0

+    0.9048    2.1157    0.0000 H   0  0  0

+   -0.9048   -2.1157    0.0000 H   0  0  0

+    3.3463    2.0986    0.0000 H   0  0  0

+    3.2096   -2.0974    0.0000 H   0  0  0

+   -3.3463   -2.0986    0.0000 H   0  0  0

+   -3.2095    2.0975    0.0000 H   0  0  0

+    4.5027   -0.0527    0.0000 H   0  0  0

+   -4.5027    0.0528    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

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+  3 13  1  0

+  5 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105802-11-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 38                          1 V2000

+    0.7764    0.0041    0.0038 C   0  0  0

+    0.2836   -1.3144    0.0008 C   0  0  0

+    2.2262    0.2082    0.0025 C   0  0  0

+   -0.1133    1.0927    0.0021 C   0  0  0

+   -1.1662   -1.5183    0.0016 C   0  0  0

+    1.1735   -2.4028   -0.0037 C   0  0  0

+    3.0737   -0.9240   -0.0015 C   0  0  0

+    2.7830    1.4903    0.0045 C   0  0  0

+   -1.4535    0.9095   -0.0027 C   0  0  0

+    0.4385    2.4951    0.0063 C   0  0  0

+   -2.0135   -0.3860    0.0054 C   0  0  0

+   -1.7234   -2.8002   -0.0019 C   0  0  0

+    2.5138   -2.2194   -0.0058 C   0  0  0

+    4.4646   -0.7368   -0.0029 C   0  0  0

+    4.1398    1.6376    0.0027 C   0  0  0

+   -2.3486    2.0886   -0.0043 N   0  3  0

+   -3.4045   -0.5728    0.0060 C   0  0  0

+   -3.0802   -2.9471   -0.0016 C   0  0  0

+    4.9767    0.5264   -0.0005 C   0  0  0

+   -2.7132    2.5750   -1.0597 O   0  0  0

+   -2.7204    2.5723    1.0499 O   0  5  0

+   -3.9168   -1.8358    0.0029 C   0  0  0

+    0.7883   -3.3823    0.0000 H   0  0  0

+    2.1590    2.3379    0.0000 H   0  0  0

+    1.4180    2.1097    0.0000 H   0  0  0

+    0.8239    3.4746    0.0000 H   0  0  0

+   -0.5410    2.8805    0.0000 H   0  0  0

+   -1.0996   -3.6480    0.0000 H   0  0  0

+    3.1503   -3.0577    0.0000 H   0  0  0

+    5.1097   -1.5685    0.0000 H   0  0  0

+    4.5580    2.6035    0.0000 H   0  0  0

+   -4.0494    0.2591    0.0000 H   0  0  0

+   -3.4986   -3.9129    0.0000 H   0  0  0

+    6.0204    0.6630    0.0000 H   0  0  0

+   -4.9605   -1.9722    0.0000 H   0  0  0

+  1  2  2  0

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+ 14 30  1  0

+ 15 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2835-68-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    2.0774   -0.0050    0.0021 C   0  0  0

+    2.7506   -1.1726    0.0030 N   0  0  0

+    2.6859    1.0477   -0.0038 O   0  0  0

+    0.6022   -0.0042    0.0021 C   0  0  0

+   -0.0975    1.2059    0.0011 C   0  0  0

+   -0.0990   -1.2137   -0.0028 C   0  0  0

+   -1.4738    1.2034    0.0006 C   0  0  0

+   -1.4749   -1.2096   -0.0033 C   0  0  0

+   -2.1690   -0.0026    0.0011 C   0  0  0

+   -3.5595   -0.0018    0.0006 N   0  0  0

+    2.2283   -2.0759    0.0000 H   0  0  0

+    3.7940   -1.1732    0.0000 H   0  0  0

+    0.4231    2.1102    0.0000 H   0  0  0

+    0.4206   -2.1186    0.0000 H   0  0  0

+   -1.9966    2.1064    0.0000 H   0  0  0

+   -1.9987   -2.1120    0.0000 H   0  0  0

+   -4.0807    0.9022    0.0000 H   0  0  0

+   -4.0817   -0.9052    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

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+  2 11  1  0

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+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+79-24-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.3865   -0.0158    0.0908 N   0  3  0

+   -0.9204   -0.5019    0.5402 C   0  0  0

+    0.6031    1.1812    0.0303 O   0  0  0

+    1.2580   -0.8088   -0.2177 O   0  5  0

+   -2.0099    0.0241   -0.3964 C   0  0  0

+   -1.5098   -1.1950    0.0000 H   0  0  0

+   -0.3984   -1.2471    0.0000 H   0  0  0

+   -1.6143    0.8435    0.0000 H   0  0  0

+   -2.8293    0.4197    0.0000 H   0  0  0

+   -2.4055   -0.7953    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  5  8  1  0

+  5  9  1  0

+  5 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1622-57-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.4459    0.8519   -0.0024 C   0  0  0

+   -0.2636   -0.5408   -0.0009 C   0  0  0

+    0.7901    1.4170   -0.0018 N   0  0  0

+   -1.7409    1.3760    0.0010 C   0  0  0

+    1.1058   -0.7500    0.0006 N   0  0  0

+   -1.3650   -1.3831   -0.0015 C   0  0  0

+    1.7030    0.4778    0.0000 C   0  0  0

+   -2.8231    0.5248    0.0057 C   0  0  0

+    1.7865   -2.0473    0.0024 C   0  0  0

+   -2.6374   -0.8498   -0.0036 C   0  0  0

+    3.0646    0.6965    0.0006 N   0  0  0

+   -1.8866    2.4026    0.0000 H   0  0  0

+   -1.2327   -2.4115    0.0000 H   0  0  0

+   -3.7840    0.9142    0.0000 H   0  0  0

+    0.8684   -2.5291    0.0000 H   0  0  0

+    2.2682   -2.9654    0.0000 H   0  0  0

+    2.7046   -1.5656    0.0000 H   0  0  0

+   -3.4602   -1.4807    0.0000 H   0  0  0

+    3.7189   -0.1079    0.0000 H   0  0  0

+    3.4341    1.6653    0.0000 H   0  0  0

+  1  2  2  0

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+  9 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7319-59-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 47                          1 V2000

+   -0.7615    0.1558   -0.2907 C   0  0  0

+   -1.1451   -1.1603   -0.1118 C   0  0  0

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+   -2.0145    0.9686   -0.5089 C   0  0  0

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+   -3.1768   -0.0457   -0.4336 C   0  0  0

+   -2.1519    1.9423    0.5594 O   0  0  0

+   -2.9716   -2.6512   -0.0029 C   0  0  0

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+   -0.7324   -3.5366    0.2896 C   0  0  0

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+   -1.1361    1.5289    0.0000 H   0  0  0

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+   -4.0685   -0.5846    0.0000 H   0  0  0

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+   -4.6432   -1.9037    0.0000 H   0  0  0

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+   -1.8751    4.2699    0.0000 H   0  0  0

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+   -3.9383    3.9787    0.0000 H   0  0  0

+    5.0461    2.3900    0.0000 H   0  0  0

+    6.0239   -1.6543    0.0000 H   0  0  0

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+ 21 40  1  0

+ 23 41  1  0

+ 24 42  1  0

+ 25 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106671-89-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.4392    0.4150    0.0364 C   0  0  0

+   -1.2380   -0.6761   -0.0510 C   0  0  0

+    1.0443    0.4110    0.0343 C   0  0  0

+   -1.2284    1.5060    0.1198 N   0  0  0

+   -2.5565   -0.2363   -0.0143 N   0  0  0

+   -0.7875   -2.0843   -0.1656 N   0  3  0

+    1.7450    1.3954   -0.6597 C   0  0  0

+    1.7419   -0.5741    0.7312 C   0  0  0

+   -2.4730    1.1282    0.0871 C   0  0  0

+   -3.8212   -0.7820   -0.0579 C   0  0  0

+   -0.6038   -2.5774   -1.2640 O   0  0  0

+   -0.6013   -2.7477    0.8387 O   0  5  0

+    3.1251    1.3876   -0.6582 C   0  0  0

+    3.1216   -0.5732    0.7266 C   0  0  0

+   -4.1800    1.6237    0.1220 S   0  0  0

+   -4.9019   -0.0058    0.0051 C   0  0  0

+    3.8133    0.4041    0.0311 C   0  0  0

+    5.5492    0.3998    0.0292 Cl  0  0  0

+    1.2802    2.3031    0.0000 H   0  0  0

+    1.2737   -1.4800    0.0000 H   0  0  0

+   -3.9309   -1.7958    0.0000 H   0  0  0

+    3.5987    2.2907    0.0000 H   0  0  0

+    3.5905   -1.4788    0.0000 H   0  0  0

+   -5.8859   -0.2733    0.0000 H   0  0  0

+  1  2  2  0

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+  7 19  1  0

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+ 10 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 16 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17722-71-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.4078   -0.1619    0.5594 C   0  0  0

+   -1.3989   -1.0714    0.2161 C   0  0  0

+    0.9037   -0.6017    0.7728 N   0  0  0

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+   -3.9336   -1.7701   -0.4245 Cl  0  0  0

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+   -4.6271    1.2564   -0.1288 Cl  0  0  0

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+  7 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+17948-33-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 43                          1 V2000

+    0.0970   -0.0723   -0.0656 C   0  0  0

+   -1.2792   -0.0655    0.0687 C   0  0  0

+    0.7488    1.1821   -0.0630 C   0  0  0

+    0.8123   -1.2397   -0.2022 N   0  0  0

+   -2.0102    1.1210    0.1936 C   0  0  0

+   -2.2631   -1.2028    0.1243 C   0  0  0

+    2.2141    1.2064   -0.1928 C   0  0  0

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+    0.1020   -2.4793   -0.5266 C   0  0  0

+   -3.3313    0.8741    0.2991 O   0  0  0

+   -1.3607    2.3623    0.1934 C   0  0  0

+   -3.5302   -0.5019    0.6765 C   0  0  0

+    2.9250   -0.0770   -0.0302 C   0  0  0

+    2.8146    2.2406   -0.4248 O   0  0  0

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+    2.8467   -2.4858    0.1135 C   0  0  0

+   -4.7495   -1.0437   -0.0241 C   0  0  0

+    4.3105   -0.1136    0.1312 C   0  0  0

+    4.2153   -2.5075    0.2720 C   0  0  0

+   -4.8814   -0.9092   -1.5193 C   0  0  0

+   -5.6948   -1.6315    0.6665 C   0  0  0

+    4.9463   -1.3256    0.2848 C   0  0  0

+   -2.8275   -2.0746    0.0000 H   0  0  0

+   -1.4325   -1.8262    0.0000 H   0  0  0

+   -0.7991   -1.9630    0.0000 H   0  0  0

+   -0.4143   -3.3804    0.0000 H   0  0  0

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+   -5.6608   -2.6695    0.0000 H   0  0  0

+    5.9842   -1.3623    0.0000 H   0  0  0

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+ 21 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+ 23 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+133831-62-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -2.2380   -0.6499   -0.2637 C   0  0  0

+   -3.4333    0.0740   -0.2617 C   0  0  0

+   -1.1307   -0.5335    1.1020 S   0  0  0

+   -1.9274   -1.4711   -1.3512 C   0  0  0

+   -4.2951   -0.0215   -1.3334 C   0  0  0

+   -3.7734    0.9410    0.8887 N   0  3  0

+    0.5019   -1.5247    1.0949 S   0  0  0

+   -2.8004   -1.5620   -2.4136 C   0  0  0

+   -3.9785   -0.8327   -2.4104 C   0  0  0

+   -4.8156    1.5714    0.8890 O   0  0  0

+   -2.8872    1.0376    1.9889 O   0  5  0

+    1.9218   -0.8308    0.4367 C   0  0  0

+    1.8875    0.4175   -0.0775 C   0  0  0

+    3.4057   -1.7317    0.4302 Cl  0  0  0

+    3.1633    1.0836   -0.5245 C   0  0  0

+    0.3738    1.2548   -0.2235 Cl  0  0  0

+    4.2213    0.1728   -0.4342 F   0  0  0

+    3.0270    1.5103   -1.8499 F   0  0  0

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+   -1.1499   -1.9507    0.0000 H   0  0  0

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+   -4.6805   -1.4172    0.0000 H   0  0  0

+  1  2  2  0

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+  8  9  1  0

+  4 20  1  0

+  5 21  1  0

+  8 22  1  0

+  9 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+53-95-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+    1.0023   -0.4572    0.1499 C   0  0  0

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+   -1.7287    0.0132    0.3081 C   0  0  0

+    5.1821    0.1410   -0.2303 C   0  0  0

+   -3.1044    0.2503    0.3881 N   0  0  0

+   -3.9181   -0.1617   -0.6041 C   0  0  0

+   -3.6427    0.9233    1.5117 O   0  0  0

+   -3.9178    0.5596   -1.9273 C   0  0  0

+   -4.6507   -1.1130   -0.4322 O   0  0  0

+    0.4707   -2.4938    0.0000 H   0  0  0

+    3.1114   -2.4455    0.0000 H   0  0  0

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+  1  2  1  0

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+ 13 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-44-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 41                          1 V2000

+    0.9873    0.1796   -0.3953 C   0  0  0

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+   -1.4447    0.1067   -0.2947 O   0  0  0

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+   -3.6904   -1.0031    0.0000 H   0  0  0

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+   -4.7746   -0.7512    0.0000 H   0  0  0

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+   -6.6781   -1.6372    0.0000 H   0  0  0

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+ 18 40  1  0

+ 18 41  1  0

+ 18 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97-32-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -0.2508   -0.1907    0.0663 C   0  0  0

+   -1.2479    0.7875    0.0325 C   0  0  0

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+   -1.9312   -1.9063    0.0340 C   0  0  0

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+   -4.2273   -1.2921   -0.0491 O   0  0  0

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+    4.4596   -1.3509   -0.0560 C   0  0  0

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+   -4.2605   -2.7207   -0.0446 C   0  0  0

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+   -0.9901    1.7919    0.0000 H   0  0  0

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+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+42924-53-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+   -0.9518    0.4299   -0.3061 C   0  0  0

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+   -4.9736   -0.2177    0.4031 O   0  0  0

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+ 14 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+93-76-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.5919   -0.3431    0.0032 C   0  0  0

+    0.1323   -1.5273    0.0012 C   0  0  0

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+   -1.9509   -0.3764   -0.0006 O   0  0  0

+    1.5144   -1.4915   -0.0007 C   0  0  0

+   -0.6970   -3.0524    0.0018 Cl  0  0  0

+    1.4549    0.9060    0.0012 C   0  0  0

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+    2.1757   -0.2766   -0.0007 C   0  0  0

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+   -3.9040    1.0143   -0.0014 C   0  0  0

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+   -4.5493    2.1913    0.0007 O   0  0  0

+   -4.5311   -0.0185   -0.0064 O   0  0  0

+   -0.4679    1.7619    0.0000 H   0  0  0

+    2.0569   -2.3781    0.0000 H   0  0  0

+   -1.3795    1.1920    0.0000 H   0  0  0

+   -2.4919    2.0161    0.0000 H   0  0  0

+   -5.0490    3.1027    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  7 10  1  0

+  8 11  1  0

+  9 12  1  0

+ 11 13  1  0

+ 11 14  2  0

+  7  9  1  0

+  3 15  1  0

+  5 16  1  0

+  8 17  1  0

+  8 18  1  0

+ 13 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+116374-67-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 54                          1 V2000

+   -0.9958   -0.4607   -0.2941 C   0  0  0

+   -2.3053    0.0393    0.1437 C   0  0  0

+    0.0611    0.5194   -0.5783 C   0  0  0

+   -0.7887   -1.8222   -0.4215 C   0  0  0

+   -3.3567   -0.9519    0.4256 C   0  0  0

+   -2.5258    1.3272    0.2780 N   0  0  0

+   -0.2995    1.9371   -0.3937 C   0  0  0

+    1.2908    0.1438   -0.9843 N   0  0  0

+   -1.8222   -2.7303   -0.1345 C   0  0  0

+    0.5321   -2.3269   -0.8631 N   0  3  0

+   -3.0532   -2.3229    0.2615 C   0  0  0

+   -4.5919   -0.5576    0.8351 N   0  0  0

+   -1.6093    2.2671    0.0366 C   0  0  0

+    0.6313    2.9401   -0.6367 C   0  0  0

+    2.1229    0.0479    0.2225 C   0  0  0

+    1.2411   -2.9396   -0.0850 O   0  0  0

+    0.9704   -2.0971   -2.1898 O   0  5  0

+   -5.5460   -1.0493   -0.1678 C   0  0  0

+   -4.8758   -1.2842    2.0798 C   0  0  0

+   -1.9433    3.6251    0.2103 C   0  0  0

+    0.2747    4.2735   -0.4574 C   0  0  0

+    3.5743   -0.2225   -0.1789 C   0  0  0

+   -0.9998    4.6062   -0.0372 C   0  0  0

+    4.4409   -0.3224    1.0780 C   0  0  0

+    5.8345   -0.5819    0.6926 N   0  0  0

+    6.3060    0.6146   -0.0172 C   0  0  0

+    6.6084   -0.6661    1.9384 C   0  0  0

+    1.0840   -0.8479    0.0000 H   0  0  0

+   -1.6203   -3.7230    0.0000 H   0  0  0

+   -3.8050   -3.0019    0.0000 H   0  0  0

+    1.6145    2.6960    0.0000 H   0  0  0

+    2.7635    0.8327    0.0000 H   0  0  0

+    1.7418    0.9865    0.0000 H   0  0  0

+   -6.0101   -0.1488    0.0000 H   0  0  0

+   -6.4465   -1.5134    0.0000 H   0  0  0

+   -5.0819   -1.9498    0.0000 H   0  0  0

+   -5.8194   -0.9155    0.0000 H   0  0  0

+   -5.2445   -2.2278    0.0000 H   0  0  0

+   -3.9322   -1.6529    0.0000 H   0  0  0

+   -2.9217    3.8878    0.0000 H   0  0  0

+    0.9889    4.9920    0.0000 H   0  0  0

+    2.9336   -1.0072    0.0000 H   0  0  0

+    3.9554   -1.1611    0.0000 H   0  0  0

+   -1.2747    5.5812    0.0000 H   0  0  0

+    5.0815    0.4624    0.0000 H   0  0  0

+    4.0598    0.6162    0.0000 H   0  0  0

+    7.2485    0.2432    0.0000 H   0  0  0

+    6.6774    1.5571    0.0000 H   0  0  0

+    5.3635    0.9860    0.0000 H   0  0  0

+    6.4988   -1.6732    0.0000 H   0  0  0

+    7.6155   -0.7757    0.0000 H   0  0  0

+    6.7180    0.3410    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+ 10 16  2  0

+ 10 17  1  0

+ 12 18  1  0

+ 12 19  1  0

+ 13 20  1  0

+ 14 21  2  0

+ 15 22  1  0

+ 20 23  2  0

+ 22 24  1  0

+ 24 25  1  0

+ 25 26  1  0

+ 25 27  1  0

+  7 13  2  0

+  9 11  1  0

+ 21 23  1  0

+  8 28  1  0

+  9 29  1  0

+ 11 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 15 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+ 19 37  1  0

+ 19 38  1  0

+ 19 39  1  0

+ 20 40  1  0

+ 21 41  1  0

+ 22 42  1  0

+ 22 43  1  0

+ 23 44  1  0

+ 24 45  1  0

+ 24 46  1  0

+ 26 47  1  0

+ 26 48  1  0

+ 26 49  1  0

+ 27 50  1  0

+ 27 51  1  0

+ 27 52  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102-71-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 24                          1 V2000

+   -0.0004    0.0043    0.4956 N   0  0  0

+   -1.2962    0.4218    1.0474 C   0  0  0

+    1.0085    0.9164    1.0509 C   0  0  0

+    0.2845   -1.3268    1.0479 C   0  0  0

+   -2.2248    0.8421   -0.0936 C   0  0  0

+    1.8441    1.5062   -0.0870 C   0  0  0

+    0.3800   -2.3423   -0.0925 C   0  0  0

+   -2.5873   -0.3077   -0.8608 O   0  0  0

+    1.0305    2.3803   -0.8719 O   0  0  0

+    1.5600   -2.0894   -0.8579 O   0  0  0

+   -2.0105   -0.1325    0.0000 H   0  0  0

+   -1.1395   -0.4687    0.0000 H   0  0  0

+    0.8902    1.8128    0.0000 H   0  0  0

+    0.1598    1.2284    0.0000 H   0  0  0

+    1.1205   -1.6712    0.0000 H   0  0  0

+    0.9787   -0.7475    0.0000 H   0  0  0

+   -1.8851    1.6801    0.0000 H   0  0  0

+   -3.0756    1.1481    0.0000 H   0  0  0

+    2.3982    0.7917    0.0000 H   0  0  0

+    2.5330    2.0919    0.0000 H   0  0  0

+   -0.5162   -2.4621    0.0000 H   0  0  0

+    0.5348   -3.2331    0.0000 H   0  0  0

+   -2.8592   -1.1701    0.0000 H   0  0  0

+    0.4145    3.0422    0.0000 H   0  0  0

+    2.4441   -1.8999    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  7 10  1  0

+  2 11  1  0

+  2 12  1  0

+  3 13  1  0

+  3 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+14088-71-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+   -0.0027   -1.4615   -0.1771 C   0  0  0

+   -1.2206   -0.5765   -0.1089 C   0  0  0

+    1.2401   -0.6111   -0.1194 C   0  0  0

+   -0.0114   -2.4329    1.0049 C   0  0  0

+   -0.0183   -2.1998   -1.4005 O   0  0  0

+   -2.1513   -0.6022   -1.1305 C   0  0  0

+   -1.4093    0.2567    0.9782 C   0  0  0

+    1.7697   -0.2439    1.1033 C   0  0  0

+    1.8533   -0.2033   -1.2896 C   0  0  0

+   -0.9985   -3.5678    0.7251 C   0  0  0

+    0.5034   -3.7987    0.5463 C   0  0  0

+   -3.2688    0.2091   -1.0683 C   0  0  0

+   -2.5261    1.0682    1.0415 C   0  0  0

+    2.9100    0.5358    1.1569 C   0  0  0

+    2.9933    0.5761   -1.2373 C   0  0  0

+   -3.4556    1.0467    0.0166 C   0  0  0

+    3.5210    0.9485   -0.0135 C   0  0  0

+   -4.8588    2.0658    0.0954 Cl  0  0  0

+    4.9529    1.9276    0.0529 Cl  0  0  0

+    1.0080   -2.2519    0.0000 H   0  0  0

+   -0.0402   -3.2349    0.0000 H   0  0  0

+   -2.4574   -1.5913    0.0000 H   0  0  0

+   -0.5447    0.8263    0.0000 H   0  0  0

+    1.1825    0.6089    0.0000 H   0  0  0

+    2.4322   -1.0617    0.0000 H   0  0  0

+   -1.8928   -3.0461    0.0000 H   0  0  0

+   -1.3441   -4.5438    0.0000 H   0  0  0

+    0.5225   -4.8339    0.0000 H   0  0  0

+    1.5202   -3.6037    0.0000 H   0  0  0

+   -4.1342   -0.3593    0.0000 H   0  0  0

+   -2.2175    2.0565    0.0000 H   0  0  0

+    2.3280    1.3921    0.0000 H   0  0  0

+    3.5840   -0.2742    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  2  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  6 12  1  0

+  7 13  2  0

+  8 14  1  0

+  9 15  2  0

+ 12 16  2  0

+ 14 17  2  0

+ 16 18  1  0

+ 17 19  1  0

+ 10 11  1  0

+ 13 16  1  0

+ 15 17  1  0

+  4 20  1  0

+  5 21  1  0

+  6 22  1  0

+  7 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 14 32  1  0

+ 15 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+20265-96-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+   -3.0907    1.7886    0.0134 C   0  0  0

+   -3.8906    0.7923    0.5588 C   0  0  0

+   -1.8678    1.4594   -0.5565 C   0  0  0

+   -3.5184    3.1188    0.0330 N   0  0  0

+   -3.4681   -0.5220    0.5329 C   0  0  0

+   -1.4501    0.1429   -0.5796 C   0  0  0

+   -2.2489   -0.8473   -0.0357 C   0  0  0

+   -1.7205   -2.5006   -0.0660 Cl  0  0  0

+    8.5371    0.3148    0.0755 Cl  0  0  0

+   -4.8708    0.9734    0.0000 H   0  0  0

+   -1.1787    2.1797    0.0000 H   0  0  0

+   -2.8491    3.8575    0.0000 H   0  0  0

+   -4.4928    3.3290    0.0000 H   0  0  0

+   -4.1550   -1.2444    0.0000 H   0  0  0

+   -0.4704   -0.0412    0.0000 H   0  0  0

+    9.5339    0.3148    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  7  8  1  0

+  6  7  2  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17135-78-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.3804    0.4123   -0.0061 C   0  0  0

+   -0.1595   -1.0376   -0.0025 C   0  0  0

+    0.7049    1.2872   -0.0058 C   0  0  0

+   -1.7058    0.8963   -0.0039 C   0  0  0

+    1.1370   -1.5493    0.0012 C   0  0  0

+   -1.2806   -1.8949   -0.0024 C   0  0  0

+    2.0009    0.7753   -0.0021 C   0  0  0

+   -2.7409    0.0159    0.0015 C   0  0  0

+    2.2218   -0.6746    0.0014 C   0  0  0

+   -2.5300   -1.3641   -0.0056 C   0  0  0

+    3.1227    1.6322   -0.0013 C   0  0  0

+   -4.3674    0.6229    0.0047 Cl  0  0  0

+    3.5479   -1.1586    0.0046 C   0  0  0

+    4.3716    1.1004    0.0028 C   0  0  0

+    4.5818   -0.2791    0.0044 C   0  0  0

+    0.5473    2.3218    0.0000 H   0  0  0

+   -1.8904    1.9265    0.0000 H   0  0  0

+    1.2948   -2.5839    0.0000 H   0  0  0

+   -1.1495   -2.9332    0.0000 H   0  0  0

+   -3.3566   -2.0061    0.0000 H   0  0  0

+    2.9923    2.6706    0.0000 H   0  0  0

+    3.7327   -2.1887    0.0000 H   0  0  0

+    5.1986    1.7418    0.0000 H   0  0  0

+    5.5623   -0.6452    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 11 14  2  0

+ 13 15  2  0

+  7  9  1  0

+  8 10  2  0

+ 14 15  1  0

+  3 16  1  0

+  4 17  1  0

+  5 18  1  0

+  6 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1503-91-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    1.9934   -0.4164    0.2713 N   0  0  0

+    0.6047   -0.2677    0.1782 C   0  0  0

+    2.8080    0.4507   -0.3620 C   0  0  0

+    2.5424   -1.4743    1.0358 O   0  0  0

+   -0.1556   -1.2290   -0.4752 C   0  0  0

+   -0.0158    0.8382    0.7436 C   0  0  0

+    3.1395    0.2469   -1.8179 C   0  0  0

+    3.2742    1.3949    0.2397 O   0  0  0

+   -1.5254   -1.0799   -0.5657 C   0  0  0

+   -1.3863    0.9826    0.6502 C   0  0  0

+   -2.1408    0.0264   -0.0061 C   0  0  0

+   -3.8630    0.2111   -0.1223 Cl  0  0  0

+    2.9728   -2.3036    0.0000 H   0  0  0

+    0.2053   -2.0908    0.0000 H   0  0  0

+    0.4980    1.6186    0.0000 H   0  0  0

+    2.6502   -0.5491    0.0000 H   0  0  0

+    3.9355   -0.2424    0.0000 H   0  0  0

+    3.6288    1.0429    0.0000 H   0  0  0

+   -2.0420   -1.8585    0.0000 H   0  0  0

+   -1.7492    1.8436    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  5  9  2  0

+  6 10  1  0

+  9 11  1  0

+ 11 12  1  0

+ 10 11  2  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+126572-80-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+   -0.0047    0.2800   -0.0099 C   0  0  0

+   -1.2988   -0.0831    0.0430 C   0  0  0

+    0.3564    1.7018   -0.1472 C   0  0  0

+    1.0758   -0.7669    0.0776 C   0  0  0

+   -1.6655   -1.5141    0.0316 C   0  0  0

+   -2.5380    1.1298    0.1247 Cl  0  0  0

+    1.6531    2.0656   -0.2002 O   0  0  0

+   -0.5144    2.5461   -0.2126 O   0  0  0

+    2.0792   -0.7214   -1.4197 Cl  0  0  0

+    2.1189   -0.4357    1.5104 Cl  0  0  0

+   -1.9761   -2.1207   -1.1308 O   0  0  0

+   -1.6871   -2.1437    1.0697 O   0  0  0

+    0.7187   -1.7096    0.0000 H   0  0  0

+    2.6237    2.3379    0.0000 H   0  0  0

+   -2.4355   -3.0180    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  4 13  1  0

+  7 14  1  0

+ 11 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+87-61-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -0.0001   -0.1448   -0.0019 C   0  0  0

+   -1.1985    0.5479   -0.0008 C   0  0  0

+    1.1987    0.5479   -0.0008 C   0  0  0

+   -0.0003   -1.8808    0.0026 Cl  0  0  0

+   -1.1971    1.9315    0.0014 C   0  0  0

+   -2.7026   -0.3190   -0.0015 Cl  0  0  0

+    1.1977    1.9310    0.0014 C   0  0  0

+    2.7026   -0.3193   -0.0016 Cl  0  0  0

+    0.0001    2.6219    0.0025 C   0  0  0

+   -2.0958    2.4513    0.0000 H   0  0  0

+    2.0965    2.4505    0.0000 H   0  0  0

+    0.0002    3.6600    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  2  0

+  7  9  1  0

+  5 10  1  0

+  7 11  1  0

+  9 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-34-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 59 60                          1 V2000

+   -2.7572    1.3738   -0.7443 C   0  0  0

+   -3.3651    2.7538   -0.7563 C   0  0  0

+   -1.5735    1.3892    0.1898 C   0  0  0

+   -3.7760    0.3805   -0.2479 C   0  0  0

+   -3.1469    3.6169    0.3029 C   0  0  0

+   -4.1374    3.1431   -1.8343 C   0  0  0

+   -1.4799    2.3572    1.1746 C   0  0  0

+   -0.5881    0.4312    0.0485 C   0  0  0

+   -3.6586   -0.9179   -0.5676 O   0  0  0

+   -4.6984    0.7528    0.4380 O   0  0  0

+   -2.4296    3.2844    1.3905 O   0  0  0

+   -3.7057    4.8961    0.2533 C   0  0  0

+   -4.6932    4.4078   -1.8716 C   0  0  0

+   -0.3601    2.3609    2.0086 C   0  0  0

+    0.5128    0.4366    0.8845 C   0  0  0

+   -4.8477   -1.7306   -0.7516 C   0  0  0

+   -4.4709    5.2839   -0.8247 C   0  0  0

+    0.6245    1.4078    1.8622 C   0  0  0

+   -4.4427   -3.1967   -0.9174 C   0  0  0

+   -3.6404   -3.6169    0.2392 N   0  3  0

+   -3.2749   -5.0322    0.0933 C   0  0  0

+   -2.4209   -2.8011    0.3116 C   0  0  0

+   -4.4232   -3.4377    1.4692 C   0  0  0

+   -4.5336   -5.8966    0.1894 C   0  0  0

+   -2.6097   -5.2495   -1.2673 C   0  0  0

+   -1.3899   -3.5027    1.1980 C   0  0  0

+   -1.8451   -2.6188   -1.0942 C   0  0  0

+   12.2236   -0.1066   -0.2458 Br  0  0  0

+   -2.4173    0.5536    0.0000 H   0  0  0

+   -4.7816    2.5321    0.0000 H   0  0  0

+   -0.9201   -0.3923    0.0000 H   0  0  0

+   -3.0602    5.5057    0.0000 H   0  0  0

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+   -0.0284    3.1844    0.0000 H   0  0  0

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+   -5.2887   -3.2396    0.0000 H   0  0  0

+   -4.6213   -4.3032    0.0000 H   0  0  0

+   -5.0362   -5.1647    0.0000 H   0  0  0

+   -5.2655   -6.3992    0.0000 H   0  0  0

+   -4.0310   -6.6285    0.0000 H   0  0  0

+   -2.8854   -6.0935    0.0000 H   0  0  0

+   -1.7657   -5.5252    0.0000 H   0  0  0

+   -2.3340   -4.4055    0.0000 H   0  0  0

+   -1.8894   -4.2367    0.0000 H   0  0  0

+   -0.6559   -4.0022    0.0000 H   0  0  0

+   -0.8904   -2.7687    0.0000 H   0  0  0

+   -1.5771   -3.4652    0.0000 H   0  0  0

+   -0.9987   -2.3508    0.0000 H   0  0  0

+   -2.1131   -1.7724    0.0000 H   0  0  0

+   13.1115   -0.1066    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 22 26  1  0

+ 22 27  1  0

+  7 11  1  0

+ 13 17  1  0

+ 15 18  2  0

+  1 29  1  0

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+  8 31  1  0

+ 12 32  1  0

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+ 26 55  1  0

+ 27 56  1  0

+ 27 57  1  0

+ 27 58  1  0

+ 28 59  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+83463-62-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  6  5                          1 V2000

+    0.6118   -0.0407    0.5895 C   0  0  0

+    1.2698   -1.2775    0.1377 C   0  0  0

+    1.4835    1.3854   -0.0868 Cl  0  0  0

+   -1.2527   -0.0251   -0.0338 Br  0  0  0

+    1.7777   -2.2320   -0.2109 N   0  0  0

+    0.0525    0.9666    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  3  0

+  1  6  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+954-46-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.3784   -1.1853    0.0277 C   0  0  0

+   -1.5661   -0.3273   -0.0034 C   0  0  0

+    0.8979   -0.5781    0.0208 C   0  0  0

+   -0.4824   -2.5769    0.0694 C   0  0  0

+   -1.3900    1.0746   -0.0391 C   0  0  0

+   -2.8555   -0.8627    0.0019 C   0  0  0

+    1.0072    0.8312   -0.0150 C   0  0  0

+    2.0410   -1.3896    0.0504 C   0  0  0

+    0.6502   -3.3397    0.0974 C   0  0  0

+   -0.0857    1.6207   -0.0446 C   0  0  0

+   -2.5195    1.9048   -0.0690 C   0  0  0

+   -3.9355   -0.0272   -0.0274 C   0  0  0

+    2.3503    1.4534   -0.0219 N   0  3  0

+    1.9071   -2.7466    0.0852 C   0  0  0

+   -3.7664    1.3520   -0.0634 C   0  0  0

+    2.6009    2.3698    0.7404 O   0  0  0

+    3.2049    1.0490   -0.7897 O   0  5  0

+   -1.4240   -3.0338    0.0000 H   0  0  0

+   -2.9937   -1.9001    0.0000 H   0  0  0

+    2.9934   -0.9556    0.0000 H   0  0  0

+    0.5708   -4.3833    0.0000 H   0  0  0

+    0.0339    2.6605    0.0000 H   0  0  0

+   -2.4064    2.9453    0.0000 H   0  0  0

+   -4.9014   -0.4301    0.0000 H   0  0  0

+    2.7625   -3.3497    0.0000 H   0  0  0

+   -4.6073    1.9751    0.0000 H   0  0  0

+  1  2  2  0

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+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+26306-61-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    0.3752   -0.0056    0.8648 C   0  0  0

+   -0.8047   -0.0108    1.5401 O   0  0  0

+    0.9774    1.1984    0.5270 C   0  0  0

+    0.9826   -1.2045    0.5171 C   0  0  0

+   -1.7924   -0.0059    0.6055 C   0  0  0

+    2.1777    1.2012   -0.1594 C   0  0  0

+    0.2239    2.6997    0.9654 Cl  0  0  0

+    2.1826   -1.1966   -0.1691 C   0  0  0

+    0.2361   -2.7125    0.9441 Cl  0  0  0

+   -3.1217   -0.0096    1.0018 C   0  0  0

+   -1.4700    0.0085   -0.7440 C   0  0  0

+    2.7784    0.0051   -0.5094 C   0  0  0

+   -4.1255   -0.0042    0.0531 C   0  0  0

+   -2.4724    0.0140   -1.6935 C   0  0  0

+    4.2852    0.0119   -1.3717 Cl  0  0  0

+   -3.8036    0.0049   -1.2976 C   0  0  0

+   -4.8200    0.0100   -2.2593 N   0  0  0

+    2.6748    2.0092    0.0000 H   0  0  0

+    2.6853   -2.0010    0.0000 H   0  0  0

+   -3.1229   -0.9582    0.0000 H   0  0  0

+   -0.5216    0.0271    0.0000 H   0  0  0

+   -5.0740   -0.0151    0.0000 H   0  0  0

+   -2.4730    0.9626    0.0000 H   0  0  0

+   -5.2902    0.8339    0.0000 H   0  0  0

+   -5.2984   -0.8091    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

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+ 14 16  1  0

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+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 17 24  1  0

+ 17 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106-46-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -1.3828    0.0001    0.0032 C   0  0  0

+   -0.6909   -1.1983    0.0025 C   0  0  0

+   -0.6911    1.1981    0.0025 C   0  0  0

+   -3.1188    0.0001   -0.0022 Cl  0  0  0

+    0.6909   -1.1983    0.0010 C   0  0  0

+    0.6911    1.1981    0.0011 C   0  0  0

+    1.3828    0.0001    0.0004 C   0  0  0

+    3.1188    0.0001   -0.0015 Cl  0  0  0

+   -1.2097   -2.0970    0.0000 H   0  0  0

+   -1.2099    2.0968    0.0000 H   0  0  0

+    1.2097   -2.0970    0.0000 H   0  0  0

+    1.2099    2.0968    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

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+  6  7  2  0

+  2  9  1  0

+  3 10  1  0

+  5 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+159092-67-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.5115   -0.6057    0.0239 C   0  0  0

+   -0.7604    0.1226   -0.0056 C   0  0  0

+    1.7168    0.1322    0.0021 C   0  0  0

+    0.5547   -2.0001    0.0668 C   0  0  0

+   -0.7328    1.5345   -0.0547 C   0  0  0

+   -1.9861   -0.5454    0.0132 C   0  0  0

+    2.9387   -0.5541    0.0300 C   0  0  0

+    1.6769    1.5452   -0.0468 C   0  0  0

+    1.7616   -2.6396    0.0928 C   0  0  0

+    0.5071    2.2148   -0.0748 C   0  0  0

+   -1.9435    2.2412   -0.0833 C   0  0  0

+   -3.1482    0.1716   -0.0160 C   0  0  0

+    2.9487   -1.9176    0.0775 C   0  0  0

+    4.2136    0.1978    0.0074 N   0  3  0

+   -3.1254    1.5604   -0.0635 C   0  0  0

+   -4.4468   -0.5386    0.0035 N   0  3  0

+    5.1049   -0.1374   -0.7520 O   0  0  0

+    4.3713    1.1516    0.7483 O   0  5  0

+   -5.4873    0.0940   -0.0223 O   0  0  0

+   -4.4748   -1.7556    0.0454 O   0  5  0

+   -0.3315   -2.5523    0.0000 H   0  0  0

+   -2.0142   -1.5892    0.0000 H   0  0  0

+    2.5727    2.0817    0.0000 H   0  0  0

+    1.7925   -3.6833    0.0000 H   0  0  0

+    0.5165    3.2589    0.0000 H   0  0  0

+   -1.9405    3.2854    0.0000 H   0  0  0

+    3.8608   -2.4260    0.0000 H   0  0  0

+   -4.0251    2.0903    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  2  0

+  2  5  2  0

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+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+394-68-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.5500    0.9682   -0.0026 C   0  0  0

+   -0.0425   -0.3546   -0.0016 C   0  0  0

+    0.3412    2.0537   -0.0017 C   0  0  0

+   -1.9436    1.1643    0.0013 C   0  0  0

+    1.3518   -0.5524    0.0003 C   0  0  0

+   -0.8862   -1.3908   -0.0021 N   0  0  0

+    1.6831    1.8238    0.0002 C   0  0  0

+   -2.7496    0.0613    0.0060 C   0  0  0

+    2.1865    0.5248    0.0013 C   0  0  0

+    1.8596   -1.8044    0.0017 F   0  0  0

+   -2.1850   -1.2121   -0.0035 C   0  0  0

+   -0.0202    3.0232    0.0000 H   0  0  0

+   -2.3465    2.1173    0.0000 H   0  0  0

+    2.3380    2.6248    0.0000 H   0  0  0

+   -3.7783    0.1717    0.0000 H   0  0  0

+    3.2103    0.3755    0.0000 H   0  0  0

+   -2.8071   -2.0388    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

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+  3 12  1  0

+  4 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4465-94-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 51                          1 V2000

+   -3.8933    1.0876    0.0834 N   0  0  0

+   -4.6853   -0.3451    0.4743 P   0  0  0

+   -3.1881    0.8482   -1.1828 C   0  0  0

+   -4.9362    2.0838   -0.1960 C   0  0  0

+   -3.5493   -1.5408    0.8091 N   0  0  0

+   -5.6136   -0.1093    1.7684 O   0  0  0

+   -5.5275   -0.7702   -0.6661 O   0  0  0

+   -1.6780    0.8759   -0.9386 C   0  0  0

+   -4.8916    3.1812    0.8692 C   0  0  0

+   -4.3024   -2.7577    1.1407 C   0  0  0

+   -0.8124    0.5821   -2.4927 Cl  0  0  0

+   -6.1715    4.4039    0.5262 Cl  0  0  0

+   -3.9388   -3.8676    0.1524 C   0  0  0

+   -4.7233   -5.1350    0.4978 C   0  0  0

+   -4.3837   -6.1717   -0.4252 O   0  0  0

+   12.2633    1.2607    0.8780 C   0  0  0

+   11.4956    0.0682    0.3040 C   0  0  0

+   13.5012    1.5309    0.0204 C   0  0  0

+   12.3974   -1.1678    0.3064 C   0  0  0

+   10.3071   -0.1912    1.1274 N   0  0  0

+   14.4030    0.2949    0.0228 C   0  0  0

+   13.6353   -0.8976   -0.5512 C   0  0  0

+   -3.9019    0.0596    0.0000 H   0  0  0

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+   -5.9581    2.3790    0.0000 H   0  0  0

+   -5.4665    1.1617    0.0000 H   0  0  0

+   -2.4912   -1.4316    0.0000 H   0  0  0

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+  1  2  1  0

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+ 20 48  1  0

+ 21 49  1  0

+ 21 50  1  0

+ 22 51  1  0

+ 22 52  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1135-24-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+    0.0796    0.0380   -0.0041 C   0  0  0

+   -0.9923   -0.8624   -0.0027 C   0  0  0

+   -0.1688    1.4155   -0.0028 C   0  0  0

+    1.4616   -0.4617   -0.0009 C   0  0  0

+   -2.2886   -0.3868    0.0000 C   0  0  0

+   -1.4651    1.8810   -0.0001 C   0  0  0

+    2.4946    0.4090   -0.0023 C   0  0  0

+   -2.5278    0.9871    0.0013 C   0  0  0

+   -3.3325   -1.2584    0.0009 O   0  0  0

+    3.8280   -0.0731    0.0009 C   0  0  0

+   -3.8038    1.4522    0.0040 O   0  0  0

+   -2.7727   -2.5732   -0.0014 C   0  0  0

+    4.8597    0.7965   -0.0005 O   0  0  0

+    4.0418   -1.2706    0.0048 O   0  0  0

+   -0.8130   -1.8854    0.0000 H   0  0  0

+    0.6240    2.0863    0.0000 H   0  0  0

+    1.6442   -1.4841    0.0000 H   0  0  0

+   -1.6483    2.9033    0.0000 H   0  0  0

+    2.3120    1.4314    0.0000 H   0  0  0

+   -4.7795    1.8079    0.0000 H   0  0  0

+   -3.7282   -2.9800    0.0000 H   0  0  0

+   -2.3659   -3.5287    0.0000 H   0  0  0

+   -1.8172   -2.1664    0.0000 H   0  0  0

+    5.6538    1.4658    0.0000 H   0  0  0

+  1  2  2  0

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+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+41122-70-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 42                          1 V2000

+   -0.9546    0.4196    0.1761 C   0  0  0

+   -2.4043    0.1309    0.0587 C   0  0  0

+   -0.2685    0.0934    1.3452 C   0  0  0

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+    3.2258    1.2509    0.5140 C   0  0  0

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+    4.0275    0.0476    0.0137 C   0  0  0

+   -7.6256   -0.9095   -0.3654 N   0  0  0

+    5.5233    0.3454    0.1347 C   0  0  0

+    6.3250   -0.8579   -0.3656 C   0  0  0

+    7.8208   -0.5601   -0.2445 C   0  0  0

+    8.6225   -1.7634   -0.7449 C   0  0  0

+   -0.3948   -0.9281    0.0000 H   0  0  0

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+ 20 39  1  0

+ 20 40  1  0

+ 20 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+600-25-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.1600    0.3238   -0.3961 C   0  0  0

+   -1.2435    0.1205   -0.0287 N   0  3  0

+    0.7681    1.4096    0.4939 C   0  0  0

+    1.0694   -1.2168   -0.1711 Cl  0  0  0

+   -2.1164    0.7710   -0.5750 O   0  0  0

+   -1.5375   -0.6991    0.8230 O   0  5  0

+    2.2339    1.6219    0.1102 C   0  0  0

+   -0.4055    1.1467    0.0000 H   0  0  0

+    0.8422    2.4053    0.0000 H   0  0  0

+   -0.1880    1.6974    0.0000 H   0  0  0

+    2.3770    0.6337    0.0000 H   0  0  0

+    3.2221    1.7650    0.0000 H   0  0  0

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+  1  2  1  0

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+  3  9  1  0

+  3 10  1  0

+  7 11  1  0

+  7 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+26761-45-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 40                          1 V2000

+    5.6252    0.0460   -0.0783 C   0  0  0

+    4.3709   -0.8182    0.0659 C   0  0  0

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+   -1.3865   -1.6101    0.0000 H   0  0  0

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+   -5.2424   -1.5640    0.0000 H   0  0  0

+   -6.4783    1.5333    0.0000 H   0  0  0

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+  1  2  1  0

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+ 14 38  1  0

+ 15 39  1  0

+ 15 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100325-51-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+    0.5688    0.4255   -0.1163 C   0  0  0

+    1.0368   -0.8895    0.0467 C   0  0  0

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+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 22 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+126222-34-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 94 97                          1 V2000

+    3.9100   -0.0279   -0.3742 C   0  0  1

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+ 43 93  1  0

+ 44 94  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+114-83-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.7833    0.3260   -0.2746 C   0  0  0

+   -0.5051    0.7599   -0.5948 N   0  0  0

+    1.8179    1.2451   -0.1563 C   0  0  0

+    1.0317   -1.0252   -0.0679 C   0  0  0

+   -1.5476   -0.1685   -0.7137 N   0  0  0

+    3.0909    0.8126    0.1605 C   0  0  0

+    2.3066   -1.4507    0.2485 C   0  0  0

+   -2.6280   -0.0747    0.0864 C   0  0  0

+    3.3358   -0.5335    0.3598 C   0  0  0

+   -3.7494   -1.0733   -0.0415 C   0  0  0

+   -2.6979    0.8135    0.9094 O   0  0  0

+   -0.7103    1.7653    0.0000 H   0  0  0

+    1.6146    2.2509    0.0000 H   0  0  0

+    0.2570   -1.6981    0.0000 H   0  0  0

+   -1.2243   -1.1424    0.0000 H   0  0  0

+    3.8680    1.4827    0.0000 H   0  0  0

+    2.5134   -2.4558    0.0000 H   0  0  0

+    4.3061   -0.8674    0.0000 H   0  0  0

+   -4.4318   -0.3070    0.0000 H   0  0  0

+   -4.5157   -1.7557    0.0000 H   0  0  0

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+  1  2  1  0

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+  7 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-39-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -1.4583   -0.2140    0.0798 C   0  0  0

+   -2.6509    0.5926    0.0103 C   0  0  0

+   -0.1199    0.3958    0.1286 C   0  0  0

+   -1.6277   -1.5830    0.1043 C   0  0  0

+   -3.8299   -0.0584   -0.0305 C   0  0  0

+    0.9753   -0.3871    0.1932 N   0  0  0

+   -0.0020    1.6064    0.1107 O   0  0  0

+   -3.3476   -1.7716    0.0355 S   0  0  0

+   -5.1942    0.5117   -0.1032 N   0  3  0

+    2.2492    0.1839    0.1067 C   0  0  0

+   -6.1621   -0.2270   -0.1328 O   0  0  0

+   -5.3487    1.7195   -0.1334 O   0  5  0

+    3.3730   -0.6292    0.0377 C   0  0  0

+    2.3924    1.5651    0.0838 C   0  0  0

+    4.6302   -0.0617   -0.0482 C   0  0  0

+    3.6516    2.1266   -0.0021 C   0  0  0

+    4.7692    1.3155   -0.0659 C   0  0  0

+    6.0359   -1.0766   -0.1345 Cl  0  0  0

+   -2.6041    1.6297    0.0000 H   0  0  0

+   -0.8987   -2.3222    0.0000 H   0  0  0

+    0.8721   -1.4201    0.0000 H   0  0  0

+    3.2682   -1.6620    0.0000 H   0  0  0

+    1.5519    2.1745    0.0000 H   0  0  0

+    3.7596    3.1591    0.0000 H   0  0  0

+    5.7166    1.7400    0.0000 H   0  0  0

+  1  2  1  0

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+ 13 22  1  0

+ 14 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+534-22-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -0.7156   -0.0566    0.0018 C   0  0  0

+    0.0512   -1.1618    0.0009 C   0  0  0

+    0.0893    1.0184    0.0007 O   0  0  0

+   -2.2224   -0.0294   -0.0018 C   0  0  0

+    1.3965   -0.7269   -0.0009 C   0  0  0

+    1.3713    0.6180   -0.0010 C   0  0  0

+   -0.2717   -2.1176    0.0000 H   0  0  0

+   -2.2042    0.9793    0.0000 H   0  0  0

+   -3.2311   -0.0112    0.0000 H   0  0  0

+   -2.2406   -1.0381    0.0000 H   0  0  0

+    2.2178   -1.3128    0.0000 H   0  0  0

+    2.1784    1.2232    0.0000 H   0  0  0

+  1  2  2  0

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+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+550-60-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+   -0.6388    0.2206   -0.0018 C   0  0  0

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+   -1.0687   -2.1792    0.0002 C   0  0  0

+   -2.9353   -0.5935   -0.0024 C   0  0  0

+    1.1790   -1.3381    0.0012 C   0  0  0

+    1.7127    1.0715   -0.0012 N   0  3  0

+   -2.4706    1.7587    0.0066 C   0  0  0

+    0.2729   -2.4029    0.0015 C   0  0  0

+   -3.3719    0.6955   -0.0035 C   0  0  0

+    2.5137   -1.5934    0.0026 O   0  0  0

+    2.1121    1.5321    1.0533 O   0  0  0

+    2.1136    1.5292   -1.0564 O   0  5  0

+   -0.4630    2.3456    0.0000 H   0  0  0

+   -1.7350   -2.9847    0.0000 H   0  0  0

+   -3.6229   -1.3809    0.0000 H   0  0  0

+   -2.8316    2.7397    0.0000 H   0  0  0

+    0.6316   -3.3848    0.0000 H   0  0  0

+   -4.3988    0.8912    0.0000 H   0  0  0

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+  1  2  1  0

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+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13171-21-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 36                          1 V2000

+   -2.2549   -0.1299    0.0309 P   0  0  0

+   -0.8138   -0.5974    0.5755 O   0  0  0

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+   -3.1203   -1.4248   -0.3770 O   0  0  0

+   -2.9626    0.6225    1.0908 O   0  0  0

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+    2.2816   -1.3943    1.4943 C   0  0  0

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+    1.4145   -2.6547    1.5183 C   0  0  0

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+   -2.4546   -0.4772    0.0000 H   0  0  0

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+  1  2  1  0

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+ 17 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+101901-06-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 45                          1 V2000

+   -0.7379    0.3524    0.2358 C   0  0  0

+   -2.2353    0.4558    0.3945 C   0  0  0

+    0.0342    1.4313   -0.0423 C   0  0  0

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+   -2.9202    0.0041   -0.8969 C   0  0  0

+   -2.6903   -0.4298    1.5562 C   0  0  0

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+ 21 40  1  0

+ 22 41  1  0

+ 22 42  1  0

+ 22 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+90301-59-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+    1.8848   -0.7767    0.2804 C   0  0  2

+    0.4593   -1.1146    0.2916 N   0  0  0

+    2.0645    0.5685    0.7744 O   0  0  0

+    2.3921   -0.7327   -1.1780 C   0  0  0

+    0.0777   -2.3982    0.1617 C   0  0  0

+   -0.4712   -0.1224    0.4395 C   0  0  0

+    3.3388    0.9997    0.2490 C   0  0  1

+    3.3707    0.4628   -1.1992 C   0  0  1

+   -1.2250   -2.7368    0.1686 N   0  0  0

+    0.9215   -3.2645    0.0360 O   0  0  0

+   -1.7850   -0.4339    0.4498 C   0  0  0

+    3.3905    2.5287    0.2273 C   0  0  0

+    4.6862   -0.0038   -1.5053 O   0  0  0

+   -2.1730   -1.7879    0.3067 C   0  0  0

+   -2.8244    0.6452    0.6115 C   0  0  0

+    3.2708    3.0282    1.5608 O   0  0  0

+   -3.3518   -2.0934    0.3130 O   0  0  0

+   -3.2266    1.1763   -0.7659 C   0  0  0

+   -4.4702    2.4674   -0.5725 Cl  0  0  0

+    2.0455   -1.7749    0.0000 H   0  0  0

+    2.2201   -1.7290    0.0000 H   0  0  0

+    3.3118   -1.1528    0.0000 H   0  0  0

+   -0.1798    0.8458    0.0000 H   0  0  0

+    4.3498    1.0126    0.0000 H   0  0  0

+    2.4088    0.7744    0.0000 H   0  0  0

+   -1.4906   -3.7124    0.0000 H   0  0  0

+    4.2930    2.0728    0.0000 H   0  0  0

+    4.1835    3.1559    0.0000 H   0  0  0

+    5.6391   -0.3418    0.0000 H   0  0  0

+   -3.8219    0.4801    0.0000 H   0  0  0

+   -3.1425   -0.3145    0.0000 H   0  0  0

+    3.0352    4.0114    0.0000 H   0  0  0

+   -2.2291    1.3414    0.0000 H   0  0  0

+   -2.9085    2.1360    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 14 17  2  0

+ 15 18  1  0

+ 18 19  1  0

+  7  8  1  0

+ 11 14  1  0

+  1 20  1  0

+  4 21  1  0

+  4 22  1  0

+  6 23  1  0

+  7 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 12 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+56-05-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    1.1923   -0.2474   -0.0032 C   0  0  0

+   -0.0002   -0.9563   -0.0022 C   0  0  0

+    1.1566    1.0763   -0.0021 N   0  0  0

+    2.7127   -1.0853    0.0014 Cl  0  0  0

+   -1.1922   -0.2475   -0.0002 C   0  0  0

+    0.0000    1.7228   -0.0002 C   0  0  0

+   -1.1564    1.0765    0.0008 N   0  0  0

+   -2.7127   -1.0853    0.0005 Cl  0  0  0

+    0.0000    3.1068    0.0014 N   0  0  0

+   -0.0003   -1.9943    0.0000 H   0  0  0

+    0.8989    3.6258    0.0000 H   0  0  0

+   -0.8989    3.6258    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  5  8  1  0

+  6  9  1  0

+  6  7  2  0

+  2 10  1  0

+  9 11  1  0

+  9 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109897-79-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    1.9041    0.5022    0.1291 C   0  0  0

+    1.6172   -0.8654    0.3091 C   0  0  0

+    3.3416    0.9565    0.1352 C   0  0  2

+    0.9040    1.4029   -0.0422 C   0  0  0

+    0.3112   -1.3174    0.3121 C   0  0  0

+    2.7378   -1.8123    0.4958 C   0  0  0

+    4.2257   -0.1163   -0.4969 C   0  0  1

+    3.7622    1.1882    1.4811 O   0  0  0

+   -0.4365    0.9757   -0.0391 C   0  0  0

+   -0.7356   -0.3996    0.1335 C   0  0  0

+    3.9595   -1.4594    0.1225 C   0  0  0

+    3.9676   -0.1797   -1.9010 O   0  0  0

+   -1.4885    1.8907   -0.2134 C   0  0  0

+   -2.0779   -0.8194    0.1323 C   0  0  0

+   -2.7759    1.4487   -0.2046 C   0  0  0

+   -3.0696    0.0958   -0.0432 C   0  0  0

+   -4.4813   -0.3493   -0.0442 N   0  3  0

+   -5.3757    0.4625   -0.2006 O   0  0  0

+   -4.7484   -1.5274    0.1114 O   0  5  0

+    2.9327    1.9109    0.0000 H   0  0  0

+    1.1228    2.4179    0.0000 H   0  0  0

+    0.1117   -2.3364    0.0000 H   0  0  0

+    2.5212   -2.8278    0.0000 H   0  0  0

+    5.2325    0.1374    0.0000 H   0  0  0

+    4.6716    1.6892    0.0000 H   0  0  0

+    4.7244   -2.1615    0.0000 H   0  0  0

+    2.9593   -0.4274    0.0000 H   0  0  0

+   -1.2898    2.9098    0.0000 H   0  0  0

+   -2.3056   -1.8324    0.0000 H   0  0  0

+   -3.5517    2.1387    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 13 15  2  0

+ 14 16  2  0

+ 16 17  1  0

+ 17 18  2  0

+ 17 19  1  0

+  7 11  1  0

+  9 10  2  0

+ 15 16  1  0

+  3 20  1  0

+  4 21  1  0

+  5 22  1  0

+  6 23  1  0

+  7 24  1  0

+  8 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4309-66-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    1.4192    0.3103   -0.0014 C   0  0  0

+   -0.0342    0.5498   -0.0015 C   0  0  0

+    2.3074    1.3898   -0.0014 C   0  0  0

+    1.9142   -0.9976    0.0045 C   0  0  0

+   -0.8859   -0.4886   -0.0015 C   0  0  0

+    3.6659    1.1618   -0.0014 C   0  0  0

+    3.2736   -1.2174    0.0045 C   0  0  0

+   -2.3400   -0.2490   -0.0016 C   0  0  0

+    4.1542   -0.1404   -0.0013 C   0  0  0

+   -3.2294   -1.3272   -0.0016 C   0  0  0

+   -2.8363    1.0571    0.0041 C   0  0  0

+    5.5306   -0.3672   -0.0013 N   0  0  0

+   -4.5887   -1.0952   -0.0017 C   0  0  0

+   -4.1986    1.2737    0.0039 C   0  0  0

+   -5.0729    0.2013   -0.0019 C   0  0  0

+   -0.4020    1.5260    0.0000 H   0  0  0

+    1.9418    2.3669    0.0000 H   0  0  0

+    1.2545   -1.8057    0.0000 H   0  0  0

+   -0.5181   -1.4648    0.0000 H   0  0  0

+    4.3293    1.9669    0.0000 H   0  0  0

+    3.6436   -2.1928    0.0000 H   0  0  0

+   -2.8658   -2.3050    0.0000 H   0  0  0

+   -2.1782    1.8665    0.0000 H   0  0  0

+    5.8984   -1.3434    0.0000 H   0  0  0

+    6.1922    0.4394    0.0000 H   0  0  0

+   -5.2537   -1.8990    0.0000 H   0  0  0

+   -4.5706    2.2484    0.0000 H   0  0  0

+   -6.1022    0.3709    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  1  0

+  8 11  2  0

+  9 12  1  0

+ 10 13  2  0

+ 11 14  1  0

+ 13 15  1  0

+  7  9  1  0

+ 14 15  2  0

+  2 16  1  0

+  3 17  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+118-58-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    2.0337   -0.1001    0.0532 C   0  0  0

+    0.8848    0.8212   -0.0098 C   0  0  0

+    3.3403    0.3925   -0.0720 C   0  0  0

+    1.8273   -1.4692    0.2438 C   0  0  0

+   -0.3712    0.3332   -0.0048 O   0  0  0

+    1.0704    2.0207   -0.0662 O   0  0  0

+    4.4137   -0.4838   -0.0107 C   0  0  0

+    3.5537    1.7198   -0.2526 O   0  0  0

+    2.9055   -2.3248    0.3021 C   0  0  0

+   -1.5029    1.2408   -0.0668 C   0  0  0

+    4.1950   -1.8345    0.1727 C   0  0  0

+   -2.7843    0.4478   -0.0471 C   0  0  0

+   -3.7025    0.6434    0.9672 C   0  0  0

+   -3.0440   -0.4712   -1.0469 C   0  0  0

+   -4.8781   -0.0841    0.9853 C   0  0  0

+   -4.2192   -1.1984   -1.0288 C   0  0  0

+   -5.1351   -1.0069   -0.0110 C   0  0  0

+    0.8657   -1.8479    0.0000 H   0  0  0

+    5.3799   -0.1170    0.0000 H   0  0  0

+    3.7178    2.7402    0.0000 H   0  0  0

+    2.7473   -3.3461    0.0000 H   0  0  0

+   -0.7691    1.9686    0.0000 H   0  0  0

+   -2.1428    2.0523    0.0000 H   0  0  0

+    4.9960   -2.4876    0.0000 H   0  0  0

+   -3.8795    1.6616    0.0000 H   0  0  0

+   -2.2188   -1.0934    0.0000 H   0  0  0

+   -5.7045    0.5365    0.0000 H   0  0  0

+   -4.0403   -2.2163    0.0000 H   0  0  0

+   -6.0181   -1.5440    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  7 11  2  0

+ 10 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+ 13 15  1  0

+ 14 16  2  0

+ 15 17  2  0

+  9 11  1  0

+ 16 17  1  0

+  4 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+930-37-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.8358    0.0149   -0.5655 C   0  0  0

+   -2.0430   -0.7173    0.0240 C   0  0  0

+   -1.7458    0.6445    0.3387 O   0  0  0

+    0.4294   -0.3979    0.1894 C   0  0  0

+    1.5569    0.2859   -0.3611 O   0  0  0

+    2.7011   -0.1393    0.3820 C   0  0  0

+   -0.3944    0.9050    0.0000 H   0  0  0

+   -3.0358   -0.7555    0.0000 H   0  0  0

+   -1.7571   -1.6688    0.0000 H   0  0  0

+   -0.0917   -1.2438    0.0000 H   0  0  0

+    1.1295   -1.1029    0.0000 H   0  0  0

+    2.3550   -1.0706    0.0000 H   0  0  0

+    3.6324   -0.4854    0.0000 H   0  0  0

+    3.0472    0.7920    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  2  3  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  4 10  1  0

+  4 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+253-53-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 16                          1 V2000

+    0.0193    0.7284    0.0029 C   0  0  0

+    0.0494   -0.6937    0.0009 C   0  0  0

+    1.2388    1.4207    0.0023 C   0  0  0

+   -1.2348    1.3583   -0.0004 C   0  0  0

+   -1.1792   -1.3720    0.0011 C   0  0  0

+    1.2923   -1.3409   -0.0016 C   0  0  0

+    2.3956    0.6981   -0.0002 C   0  0  0

+   -2.3175    0.6117   -0.0052 N   0  0  0

+   -2.2910   -0.6689    0.0030 N   0  0  0

+    2.3955   -0.6276   -0.0020 N   0  0  0

+    1.2603    2.4434    0.0000 H   0  0  0

+   -1.3054    2.3788    0.0000 H   0  0  0

+   -1.2096   -2.3945    0.0000 H   0  0  0

+    1.3403   -2.3627    0.0000 H   0  0  0

+    3.2903    1.1941    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  2  1  0

+  7  3  2  0

+  8  4  2  0

+  9  5  2  0

+ 10  6  2  0

+  8  9  1  0

+  7 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1608-51-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    1.7726    1.0108   -0.0038 C   0  0  0

+    0.4406    0.4101   -0.0034 C   0  0  0

+    1.8940    2.2222   -0.0002 O   0  0  0

+    2.9734    0.1471   -0.0024 C   0  0  0

+   -0.6568    1.1994    0.0010 C   0  0  0

+    4.2473    0.7178   -0.0027 C   0  0  0

+    2.8377   -1.2425    0.0052 C   0  0  0

+   -1.9968    0.5950    0.0014 C   0  0  0

+    5.3632   -0.0935   -0.0009 C   0  0  0

+    3.9615   -2.0420    0.0069 C   0  0  0

+   -3.1350    1.4092    0.0058 C   0  0  0

+   -2.1400   -0.7975   -0.0086 C   0  0  0

+    5.2216   -1.4698    0.0012 C   0  0  0

+   -4.3880    0.8362    0.0057 C   0  0  0

+   -3.3986   -1.3571   -0.0087 C   0  0  0

+   -4.5227   -0.5441    0.0011 C   0  0  0

+   -5.7543   -1.0996    0.0015 F   0  0  0

+    0.3369   -0.6238    0.0000 H   0  0  0

+   -0.5532    2.2333    0.0000 H   0  0  0

+    4.3549    1.7513    0.0000 H   0  0  0

+    1.8922   -1.6733    0.0000 H   0  0  0

+    6.3120    0.3300    0.0000 H   0  0  0

+    3.8619   -3.0763    0.0000 H   0  0  0

+   -3.0354    2.4435    0.0000 H   0  0  0

+   -1.2989   -1.4075    0.0000 H   0  0  0

+    6.0651   -2.0765    0.0000 H   0  0  0

+   -5.2339    1.4396    0.0000 H   0  0  0

+   -3.5064   -2.3905    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  2  0

+  6  4  2  0

+  7  4  1  0

+  8  5  1  0

+  9  6  1  0

+ 10  7  2  0

+ 11  8  2  0

+ 12  8  1  0

+ 13  9  2  0

+ 14 11  1  0

+ 15 12  2  0

+ 16 14  2  0

+ 17 16  1  0

+ 10 13  1  0

+ 15 16  1  0

+  2 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16543-55-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.5340    0.8241    0.6443 C   0  0  0

+   -0.8527    0.3513    0.2913 C   0  0  0

+    1.5187   -0.1776    0.2100 N   0  0  0

+    0.8420    2.1299   -0.1183 C   0  0  0

+   -1.9371    0.7053    1.0797 C   0  0  0

+   -1.0604   -0.4357   -0.8253 C   0  0  0

+    2.4019    0.4343   -0.7994 C   0  0  0

+    1.5972   -1.3909    0.6412 N   0  0  0

+    2.3311    1.9560   -0.5180 C   0  0  0

+   -3.1942    0.2475    0.7167 C   0  0  0

+   -2.2710   -0.8533   -1.1406 N   0  0  0

+    2.4576   -2.1365    0.2085 O   0  0  0

+   -3.3241   -0.5411   -0.4110 C   0  0  0

+    1.4356    1.0762    0.0000 H   0  0  0

+    0.9863    3.0549    0.0000 H   0  0  0

+   -0.0768    2.3096    0.0000 H   0  0  0

+   -1.9529    1.6413    0.0000 H   0  0  0

+   -0.3744   -1.0727    0.0000 H   0  0  0

+    2.7831   -0.4207    0.0000 H   0  0  0

+    3.3128    0.6504    0.0000 H   0  0  0

+    3.2672    1.9487    0.0000 H   0  0  0

+    2.3891    2.8904    0.0000 H   0  0  0

+   -3.9148    0.8451    0.0000 H   0  0  0

+   -4.1174   -1.0381    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+  8 12  2  0

+ 10 13  1  0

+  7  9  1  0

+ 11 13  2  0

+  1 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88-96-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    0.3479    0.7004   -0.0369 C   0  0  0

+    0.3402   -0.7044    0.0388 C   0  0  0

+    1.5620    1.3803   -0.0791 C   0  0  0

+   -0.9268    1.4504   -0.0776 C   0  0  0

+    1.5469   -1.3980    0.0706 C   0  0  0

+   -0.9425   -1.4402    0.0838 C   0  0  0

+    2.7503    0.6752   -0.0466 C   0  0  0

+   -1.6490    1.4905   -1.2148 N   0  0  0

+   -1.3226    2.0303    0.9144 O   0  0  0

+    2.7428   -0.7064    0.0278 C   0  0  0

+   -1.6241   -1.5361    1.2425 N   0  0  0

+   -1.3816   -1.9583   -0.9241 O   0  0  0

+    1.5750    2.4165    0.0000 H   0  0  0

+    1.5483   -2.4343    0.0000 H   0  0  0

+    3.6522    1.1855    0.0000 H   0  0  0

+   -2.1166    2.4153    0.0000 H   0  0  0

+   -2.2161    0.6232    0.0000 H   0  0  0

+    3.6390   -1.2266    0.0000 H   0  0  0

+   -2.2622   -0.7196    0.0000 H   0  0  0

+   -2.0121   -2.4970    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

+  6 12  2  0

+  7 10  1  0

+  3 13  1  0

+  5 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+24367-94-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+    1.2502   -1.8517    0.3094 C   0  0  0

+   -0.0421   -1.1173    0.0609 C   0  0  0

+    2.4048   -0.8902    0.1928 C   0  0  0

+   -0.5478   -1.0260   -1.2227 C   0  0  0

+   -0.7226   -0.5410    1.1180 C   0  0  0

+    2.8474   -0.2052    1.3094 C   0  0  0

+    3.0229   -0.6992   -1.0296 C   0  0  0

+   -1.7323   -0.3540   -1.4538 C   0  0  0

+   -1.9072    0.1322    0.8937 C   0  0  0

+    3.9053    0.6768    1.2061 C   0  0  0

+    4.0810    0.1811   -1.1399 C   0  0  0

+   -2.4152    0.2302   -0.3953 C   0  0  0

+    4.5246    0.8752   -0.0212 C   0  0  0

+   -3.6153    0.9117   -0.6260 N   0  0  0

+    5.5944    1.7667   -0.1293 N   0  0  0

+   -4.7235    0.5775    0.0644 C   0  0  0

+   -5.9801    1.3957   -0.0855 C   0  0  0

+   -4.7094   -0.3818    0.8065 O   0  0  0

+    0.7341   -2.5497    0.0000 H   0  0  0

+    1.8815   -2.4476    0.0000 H   0  0  0

+   -0.8433   -1.8423    0.0000 H   0  0  0

+   -0.2255    0.1707    0.0000 H   0  0  0

+    2.1975    0.3703    0.0000 H   0  0  0

+    3.4367   -1.4624    0.0000 H   0  0  0

+   -2.2309   -1.0646    0.0000 H   0  0  0

+   -1.6065    0.9466    0.0000 H   0  0  0

+    3.4872    1.4376    0.0000 H   0  0  0

+    4.7321   -0.3931    0.0000 H   0  0  0

+   -3.5185    1.7744    0.0000 H   0  0  0

+    6.4092    1.4670    0.0000 H   0  0  0

+    5.4466    2.6221    0.0000 H   0  0  0

+   -5.5064    2.1232    0.0000 H   0  0  0

+   -6.7076    1.8694    0.0000 H   0  0  0

+   -6.4538    0.6682    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  2  0

+  5  2  1  0

+  6  3  2  0

+  7  3  1  0

+  8  4  1  0

+  9  5  2  0

+ 10  6  1  0

+ 11  7  2  0

+ 12  8  2  0

+ 13 10  2  0

+ 14 12  1  0

+ 15 13  1  0

+ 16 14  1  0

+ 17 16  1  0

+ 18 16  2  0

+  9 12  1  0

+ 11 13  1  0

+  1 19  1  0

+  1 20  1  0

+  4 21  1  0

+  5 22  1  0

+  6 23  1  0

+  7 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 17 32  1  0

+ 17 33  1  0

+ 17 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3271-05-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    0.2613    0.8004    0.0019 C   0  0  0

+   -0.6831   -0.2520    0.0009 C   0  0  0

+    1.6408    0.4944    0.0015 C   0  0  0

+   -0.1707    2.1429   -0.0026 C   0  0  0

+   -2.0424    0.0595    0.0017 C   0  0  0

+   -0.1981   -1.6352   -0.0006 C   0  0  0

+    2.0500   -0.9174    0.0000 C   0  0  0

+    2.5638    1.5313    0.0020 C   0  0  0

+   -1.5524    2.4171   -0.0075 C   0  0  0

+    0.7908    3.1660   -0.0015 C   0  0  0

+   -2.4530    1.3964    0.0036 C   0  0  0

+   -2.9647   -0.9324    0.0004 O   0  0  0

+    1.1232   -1.8942   -0.0005 N   0  0  0

+   -0.9945   -2.5550   -0.0015 O   0  0  0

+    3.2318   -1.2047   -0.0007 O   0  0  0

+    2.1306    2.8504    0.0029 C   0  0  0

+   -4.2478   -0.3034    0.0017 C   0  0  0

+    1.5688   -3.2898   -0.0009 C   0  0  0

+    3.5893    1.3181    0.0000 H   0  0  0

+   -1.8878    3.4093    0.0000 H   0  0  0

+    0.4887    4.1689    0.0000 H   0  0  0

+   -3.4768    1.6173    0.0000 H   0  0  0

+    2.8387    3.6222    0.0000 H   0  0  0

+   -3.7868    0.6371    0.0000 H   0  0  0

+   -5.1883    0.1576    0.0000 H   0  0  0

+   -4.7088   -1.2439    0.0000 H   0  0  0

+    0.5710   -3.6084    0.0000 H   0  0  0

+    1.8874   -4.2876    0.0000 H   0  0  0

+    2.5666   -2.9712    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+  8 16  2  0

+ 12 17  1  0

+ 13 18  1  0

+  7 13  1  0

+  9 11  2  0

+ 10 16  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 16 23  1  0

+ 17 24  1  0

+ 17 25  1  0

+ 17 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95-06-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    2.2697    0.6721   -0.1095 N   0  0  0

+    1.3274   -0.2696    0.0949 C   0  0  0

+    3.6754    0.3764    0.1784 C   0  0  0

+    1.8891    1.9893   -0.6255 C   0  0  0

+   -0.3632    0.0860   -0.2514 S   0  0  0

+    1.7731   -1.8113    0.6912 S   0  0  0

+    4.2838   -0.3983   -0.9923 C   0  0  0

+    1.3385    2.8450    0.5172 C   0  0  0

+   -1.6287   -1.1786    0.0232 C   0  0  0

+   -2.9805   -0.6253   -0.3475 C   0  0  0

+   -3.6886   -1.2006   -1.2898 C   0  0  0

+   -3.6005    0.7735    0.4726 Cl  0  0  0

+    4.6780    0.7707    0.0000 H   0  0  0

+    3.5853    1.4500    0.0000 H   0  0  0

+    2.9551    1.8331    0.0000 H   0  0  0

+    2.4725    2.8950    0.0000 H   0  0  0

+    3.4365   -1.0637    0.0000 H   0  0  0

+    4.9492   -1.2456    0.0000 H   0  0  0

+    5.1311    0.2671    0.0000 H   0  0  0

+    2.2445    3.4280    0.0000 H   0  0  0

+    0.7555    3.7510    0.0000 H   0  0  0

+    0.4325    2.2620    0.0000 H   0  0  0

+   -2.1649   -2.1131    0.0000 H   0  0  0

+   -0.7732   -1.8335    0.0000 H   0  0  0

+   -4.6950   -0.8161    0.0000 H   0  0  0

+   -3.5184   -2.2644    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+  3 13  1  0

+  3 14  1  0

+  4 15  1  0

+  4 16  1  0

+  7 17  1  0

+  7 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+557-11-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+   -0.1188   -0.4759    0.1266 N   0  0  0

+   -1.3886   -0.0500   -0.0242 C   0  0  0

+    0.9729    0.4961    0.2259 C   0  0  0

+   -2.3929   -0.9441   -0.1156 N   0  0  0

+   -1.6281    1.1409   -0.0778 O   0  0  0

+    2.2816   -0.2333    0.3879 C   0  0  0

+    3.2331   -0.0762   -0.4987 C   0  0  0

+    0.0831   -1.4619    0.0000 H   0  0  0

+    1.5578    1.3152    0.0000 H   0  0  0

+    0.2240    1.1686    0.0000 H   0  0  0

+   -3.3484   -0.6277    0.0000 H   0  0  0

+   -2.1892   -1.9297    0.0000 H   0  0  0

+    2.1089   -1.2249    0.0000 H   0  0  0

+    3.8716   -0.8542    0.0000 H   0  0  0

+    3.5876    0.8658    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  6  7  2  0

+  1  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+141-32-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    1.5552   -0.0520   -0.0011 C   0  0  0

+    0.3147    0.4754    0.0003 O   0  0  0

+    2.7294    0.8316    0.0006 C   0  0  0

+    1.7026   -1.2584    0.0014 O   0  0  0

+   -0.8454   -0.3977   -0.0014 C   0  0  0

+    3.9541    0.3109   -0.0007 C   0  0  0

+   -2.1203    0.4482    0.0006 C   0  0  0

+   -3.3428   -0.4719   -0.0011 C   0  0  0

+   -4.6177    0.3740    0.0009 C   0  0  0

+    2.5966    1.9191    0.0000 H   0  0  0

+   -1.5504   -1.2363    0.0000 H   0  0  0

+   -0.0919   -1.1930    0.0000 H   0  0  0

+    4.0870   -0.7766    0.0000 H   0  0  0

+    4.8294    0.9697    0.0000 H   0  0  0

+   -1.4153    1.2868    0.0000 H   0  0  0

+   -2.8738    1.2435    0.0000 H   0  0  0

+   -4.0478   -1.3105    0.0000 H   0  0  0

+   -2.5893   -1.2672    0.0000 H   0  0  0

+   -4.0120    1.2869    0.0000 H   0  0  0

+   -5.5306    0.9797    0.0000 H   0  0  0

+   -5.2234   -0.5389    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  1  0

+  7  8  1  0

+  8  9  1  0

+  3 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+497-23-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+   -0.6788   -0.0502    0.0017 C   0  0  0

+    0.2256   -1.2031    0.0009 C   0  0  0

+    0.0333    1.0922    0.0007 O   0  0  0

+   -1.8924   -0.1157   -0.0014 O   0  0  0

+    1.4867   -0.7789   -0.0007 C   0  0  0

+    1.4431    0.7313   -0.0009 C   0  0  0

+   -0.0754   -2.2096    0.0000 H   0  0  0

+    2.3485   -1.3796    0.0000 H   0  0  0

+    2.4915    0.6638    0.0000 H   0  0  0

+    1.6078    1.7688    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  5  6  1  0

+  2  7  1  0

+  5  8  1  0

+  6  9  1  0

+  6 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+15961-88-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 52                          1 V2000

+   -0.3384   -0.0538   -0.5514 N   0  3  0

+    0.4945   -1.1693   -0.3948 N   0  0  0

+    0.1356    1.0187   -0.8810 O   0  5  0

+   -1.7308   -0.1744   -0.3325 C   0  0  0

+    1.7878   -1.0087   -0.2762 C   0  0  0

+   -2.5557    0.9304   -0.4876 C   0  0  0

+   -2.2722   -1.3988    0.0319 C   0  0  0

+    2.3691    0.3326   -0.0666 C   0  0  0

+    2.7048   -2.1650   -0.3425 C   0  0  0

+   -3.9119    0.8132   -0.2744 C   0  0  0

+   -3.6279   -1.5215    0.2463 C   0  0  0

+    3.7096    0.4599    0.0514 C   0  0  0

+    4.0329   -1.9612   -0.2162 C   0  0  0

+   -4.4624   -0.4110    0.0971 C   0  0  0

+   -5.0404    1.8113   -0.3623 C   0  0  0

+    4.5610   -0.6622   -0.0219 C   0  0  0

+    4.5801    1.6760    0.2677 C   0  0  0

+   -5.9295   -0.2633    0.2612 C   0  0  0

+   -6.2960    1.0532   -0.0076 C   0  0  0

+    5.9581   -0.2220    0.1390 C   0  0  0

+    5.9994    1.1671    0.3133 C   0  0  0

+   -6.9124   -1.1878    0.6190 C   0  0  0

+   -7.6166    1.4387    0.0790 C   0  0  0

+    7.1593   -0.9512    0.1412 C   0  0  0

+    7.2051    1.8075    0.4836 C   0  0  0

+   -8.2316   -0.7930    0.7032 C   0  0  0

+   -8.5857    0.5166    0.4343 C   0  0  0

+    8.3577   -0.2960    0.3139 C   0  0  0

+    8.3853    1.0792    0.4832 C   0  0  0

+   -2.1328    1.8733    0.0000 H   0  0  0

+   -1.6698   -2.2385    0.0000 H   0  0  0

+    1.7617    1.1687    0.0000 H   0  0  0

+    2.3272   -3.1270    0.0000 H   0  0  0

+   -4.0474   -2.4659    0.0000 H   0  0  0

+    4.6734   -2.7722    0.0000 H   0  0  0

+   -4.2811    2.5123    0.0000 H   0  0  0

+   -5.6611    2.6375    0.0000 H   0  0  0

+    5.0171    2.6125    0.0000 H   0  0  0

+    3.6879    2.1975    0.0000 H   0  0  0

+   -6.6748   -2.1935    0.0000 H   0  0  0

+   -7.8605    2.4429    0.0000 H   0  0  0

+    7.1359   -1.9844    0.0000 H   0  0  0

+    7.2385    2.8404    0.0000 H   0  0  0

+   -8.9720   -1.5139    0.0000 H   0  0  0

+   -9.5808    0.7953    0.0000 H   0  0  0

+    9.2413   -0.8320    0.0000 H   0  0  0

+    9.2927    1.5737    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  4  2  0

+  7  4  1  0

+  8  5  2  0

+  9  5  1  0

+ 10  6  1  0

+ 11  7  2  0

+ 12  8  1  0

+ 13  9  2  0

+ 14 10  2  0

+ 15 10  1  0

+ 16 12  2  0

+ 17 12  1  0

+ 18 14  1  0

+ 19 15  1  0

+ 20 16  1  0

+ 21 17  1  0

+ 22 18  2  0

+ 23 19  2  0

+ 24 20  2  0

+ 25 21  2  0

+ 26 22  1  0

+ 27 23  1  0

+ 28 24  1  0

+ 29 25  1  0

+ 11 14  1  0

+ 13 16  1  0

+ 18 19  1  0

+ 20 21  1  0

+ 26 27  2  0

+ 28 29  2  0

+  6 30  1  0

+  7 31  1  0

+  8 32  1  0

+  9 33  1  0

+ 11 34  1  0

+ 13 35  1  0

+ 15 36  1  0

+ 15 37  1  0

+ 17 38  1  0

+ 17 39  1  0

+ 22 40  1  0

+ 23 41  1  0

+ 24 42  1  0

+ 25 43  1  0

+ 26 44  1  0

+ 27 45  1  0

+ 28 46  1  0

+ 29 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84850-16-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 42                          1 V2000

+   -0.2468    1.1127   -0.1157 C   0  0  0

+    0.4417   -0.0592   -0.0696 C   0  0  0

+    0.4927    2.4305   -0.1906 C   0  0  0

+   -1.6617    1.1384   -0.1015 C   0  0  0

+    1.9236   -0.1055   -0.0899 C   0  0  0

+   -0.2874   -1.3355    0.0026 C   0  0  0

+    2.0280    2.4000   -0.2049 C   0  0  0

+    1.2748    2.5979    0.9934 O   0  0  0

+   -2.4070   -0.0584   -0.0384 C   0  0  0

+   -2.3439    2.3658   -0.1499 C   0  0  0

+    2.6987    1.0473   -0.1539 C   0  0  0

+    2.5579   -1.3518   -0.0425 C   0  0  0

+   -1.6963   -1.3394    0.0238 C   0  0  0

+    0.4042   -2.5509    0.0502 C   0  0  0

+   -3.8029   -0.0062   -0.0251 C   0  0  0

+   -3.7071    2.3845   -0.1358 C   0  0  0

+    4.0754    0.9637   -0.1704 C   0  0  0

+    3.9340   -1.4266   -0.0600 C   0  0  0

+   -2.3841   -2.5533    0.0916 C   0  0  0

+   -0.2934   -3.7227    0.1163 C   0  0  0

+   -4.4363    1.2029   -0.0731 C   0  0  0

+    4.6949   -0.2726   -0.1234 C   0  0  0

+   -1.6827   -3.7248    0.1368 C   0  0  0

+   -0.1268    3.2711    0.0000 H   0  0  0

+    2.6876    3.2095    0.0000 H   0  0  0

+   -1.8083    3.2622    0.0000 H   0  0  0

+    1.9881   -2.2269    0.0000 H   0  0  0

+    1.4483   -2.5612    0.0000 H   0  0  0

+   -4.3600   -0.8893    0.0000 H   0  0  0

+   -4.2096    3.2998    0.0000 H   0  0  0

+    4.6507    1.8351    0.0000 H   0  0  0

+    4.4039   -2.3591    0.0000 H   0  0  0

+   -3.4282   -2.5658    0.0000 H   0  0  0

+    0.2233   -4.6301    0.0000 H   0  0  0

+   -5.4798    1.2396    0.0000 H   0  0  0

+    5.7373   -0.3344    0.0000 H   0  0  0

+   -2.1969   -4.6336    0.0000 H   0  0  0

+  1  2  2  0

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+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4802-20-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 32                          1 V2000

+    1.8074    0.5555    0.2086 C   0  0  0

+    2.4388   -0.6701   -0.4546 C   0  0  0

+    2.6021    1.8067   -0.1705 C   0  0  0

+    0.3615    0.7056   -0.2689 C   0  0  0

+    4.1530   -0.8481    0.1115 S   0  0  0

+   -0.4332   -0.5456    0.1101 C   0  0  0

+   -0.2699    1.9313    0.3944 C   0  0  0

+   -1.8790   -0.3955   -0.3674 C   0  0  0

+   -1.7157    2.0814   -0.0831 C   0  0  0

+   -2.8213   -1.8790    0.0820 S   0  0  0

+   -2.5105    0.8301    0.2959 C   0  0  0

+   -3.9563    0.9802   -0.1816 C   0  0  0

+    1.1925   -0.3447    0.0000 H   0  0  0

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+   -3.1254   -0.0702    0.0000 H   0  0  0

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+   -4.0689   -0.1042    0.0000 H   0  0  0

+  2  1  1  0

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+ 11 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 12 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4418-26-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+   -1.7804    0.4558    0.0214 C   0  0  0

+   -2.5768   -0.5967    0.5520 C   0  0  0

+   -0.5536    0.1238   -0.5904 C   0  0  0

+   -2.2058    1.7857    0.0993 C   0  0  0

+   -2.1006   -1.9102    0.4392 C   0  0  0

+   -3.7582   -0.3378    1.1471 O   0  0  0

+   -0.1663   -1.1528   -0.6603 O   0  0  0

+    0.2243    1.0903   -1.1027 O   0  0  0

+   -1.9166    2.5981    1.3351 C   0  0  0

+   -2.8678    2.3353   -0.9210 O   0  0  0

+   -0.9114   -2.1452   -0.1630 C   0  0  0

+   -0.4141   -3.5633   -0.2760 C   0  0  0

+   11.0798    0.3522    0.3291 Na  0  3  0

+   -2.7139   -2.6251    0.0000 H   0  0  0

+   -1.0292    2.2822    0.0000 H   0  0  0

+   -1.6007    3.4855    0.0000 H   0  0  0

+   -2.8040    2.9140    0.0000 H   0  0  0

+   -1.3030   -3.8750    0.0000 H   0  0  0

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+  1  2  2  0

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+ 12 18  1  0

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+ 12 20  1  0

+  6 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+140460-98-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 45                          1 V2000

+   -1.9958   -0.1117    0.0996 C   0  0  0

+   -2.6278   -1.4723    0.1349 C   0  0  2

+   -0.5879   -0.0081    0.0634 C   0  0  0

+   -2.7475    1.0197    0.1073 C   0  0  0

+   -4.0717   -1.5488   -0.3219 C   0  0  1

+   -3.7122   -1.5608    1.0612 O   0  0  0

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+   -4.2520    0.9109    0.1385 C   0  0  1

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+   -4.6957   -0.2368   -0.7673 C   0  0  1

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+    1.5068   -1.0053    0.0250 C   0  0  0

+   -4.6838    0.6603    1.4775 O   0  0  0

+   -4.3117    0.0398   -2.1156 O   0  0  0

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+   -5.5895    0.1346    0.0000 H   0  0  0

+   -3.4620    0.6519    0.0000 H   0  0  0

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+ 24 39  1  0

+ 25 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+928-73-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.0305    0.0206    0.0000 N   0  0  0

+   -1.0837    0.6931    0.0000 C   0  0  0

+    1.2572    0.6973    0.0000 N   0  0  0

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+   -2.3900   -1.2302    0.0000 O   0  0  0

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+  7 12  1  0

+  8 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3626-29-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 76 81                          1 V2000

+   -6.8354   -0.4044    0.0224 N   0  0  0

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+   -5.4933   -0.1896   -0.0288 C   0  0  0

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+ 51 75  1  0

+ 52 76  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+95741-56-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+   -0.0775    0.7132    0.0051 C   0  0  0

+   -0.0775   -0.7135    0.0037 C   0  0  0

+    1.3305    1.1602    0.0032 C   0  0  0

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+    1.3306   -1.1603    0.0009 C   0  0  0

+   -1.2710   -1.4059    0.0041 C   0  0  0

+    2.1120    0.0000    0.0005 C   0  0  0

+    2.0042    2.3693    0.0028 C   0  0  0

+   -2.4889    0.7095   -0.0028 C   0  0  0

+   -1.2660    2.9127    0.0066 C   0  0  0

+    2.0048   -2.3693   -0.0012 C   0  0  0

+   -2.4889   -0.7096    0.0036 C   0  0  0

+   -1.2662   -2.9129    0.0045 C   0  0  0

+    3.5098    0.0001   -0.0031 C   0  0  0

+    3.3985    2.3864   -0.0001 C   0  0  0

+   -3.7154    1.3976   -0.0074 C   0  0  0

+    3.3990   -2.3862   -0.0041 C   0  0  0

+   -3.7156   -1.3976    0.0022 C   0  0  0

+    4.1564    1.2480   -0.0041 C   0  0  0

+    4.1567   -1.2475   -0.0050 C   0  0  0

+   -4.8823    0.6970   -0.0131 C   0  0  0

+   -4.8823   -0.6967    0.0009 C   0  0  0

+    1.4672    3.2706    0.0000 H   0  0  0

+   -0.2169    2.9093    0.0000 H   0  0  0

+   -1.2626    3.9618    0.0000 H   0  0  0

+   -2.3151    2.9161    0.0000 H   0  0  0

+    1.4680   -3.2707    0.0000 H   0  0  0

+   -2.3153   -2.9162    0.0000 H   0  0  0

+   -1.2629   -3.9620    0.0000 H   0  0  0

+   -0.2171   -2.9096    0.0000 H   0  0  0

+    3.8882    3.3143    0.0000 H   0  0  0

+   -3.7308    2.4466    0.0000 H   0  0  0

+    3.8888   -3.3140    0.0000 H   0  0  0

+   -3.7313   -2.4466    0.0000 H   0  0  0

+    5.2040    1.3053    0.0000 H   0  0  0

+    5.2043   -1.3045    0.0000 H   0  0  0

+   -5.7953    1.2138    0.0000 H   0  0  0

+   -5.7954   -1.2134    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  6 12  2  0

+  6 13  1  0

+  7 14  2  0

+  8 15  1  0

+  9 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+ 14 19  1  0

+ 14 20  1  0

+ 16 21  2  0

+ 18 22  2  0

+  5  7  1  0

+  9 12  1  0

+ 15 19  2  0

+ 17 20  2  0

+ 21 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 13 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+61422-45-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 34                          1 V2000

+   -1.4586   -0.4590   -0.0035 N   0  0  0

+   -2.5455   -1.2520   -0.0016 C   0  0  0

+   -1.5919    0.9111   -0.0029 C   0  0  0

+   -0.2289   -1.0106   -0.0003 C   0  0  0

+   -3.7850   -0.7279    0.0005 N   0  0  0

+   -2.4058   -2.4595   -0.0021 O   0  0  0

+   -2.8237    1.4607   -0.0004 C   0  0  0

+    0.8637   -0.2215   -0.0022 N   0  0  0

+   -0.1053   -2.2195    0.0043 O   0  0  0

+   -3.9593    0.6089    0.0011 C   0  0  0

+   -2.9746    2.8032    0.0006 F   0  0  0

+    2.2003   -0.8211    0.0013 C   0  0  0

+   -5.0813    1.0817    0.0033 O   0  0  0

+    3.2561    0.2863   -0.0018 C   0  0  0

+    4.6520   -0.3400    0.0018 C   0  0  0

+    5.7078    0.7674   -0.0013 C   0  0  0

+    7.1037    0.1412    0.0023 C   0  0  0

+    8.1595    1.2486   -0.0007 C   0  0  0

+   -0.7703    1.5027    0.0000 H   0  0  0

+   -4.5908   -1.3408    0.0000 H   0  0  0

+    0.7607    0.7857    0.0000 H   0  0  0

+    1.6841   -1.6921    0.0000 H   0  0  0

+    3.0073   -1.4324    0.0000 H   0  0  0

+    3.7723    1.1573    0.0000 H   0  0  0

+    2.4491    0.8976    0.0000 H   0  0  0

+    4.1358   -1.2110    0.0000 H   0  0  0

+    5.4590   -0.9513    0.0000 H   0  0  0

+    6.2240    1.6384    0.0000 H   0  0  0

+    4.9008    1.3787    0.0000 H   0  0  0

+    6.5875   -0.7298    0.0000 H   0  0  0

+    7.9107   -0.4701    0.0000 H   0  0  0

+    8.8923    0.5500    0.0000 H   0  0  0

+    8.8581    1.9814    0.0000 H   0  0  0

+    7.4267    1.9472    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  5 10  1  0

+  7 11  1  0

+  8 12  1  0

+ 10 13  2  0

+ 12 14  1  0

+ 14 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+ 17 18  1  0

+  7 10  1  0

+  3 19  1  0

+  5 20  1  0

+  8 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+542-78-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    0.0000   -0.6796    0.0001 C   0  0  0

+   -1.1573    0.1905    0.4178 C   0  0  0

+    1.1573    0.1904   -0.4179 C   0  0  0

+   -2.2126    0.1121   -0.1641 O   0  0  0

+    2.2126    0.1121    0.1640 O   0  0  0

+   -0.6326   -1.3745    0.0000 H   0  0  0

+    0.6326   -1.3746    0.0000 H   0  0  0

+   -0.8928    1.0923    0.0000 H   0  0  0

+    0.8928    1.0922    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  2  0

+  3  5  2  0

+  1  6  1  0

+  1  7  1  0

+  2  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109-77-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  6                          1 V2000

+    0.0000   -0.9774    0.0000 C   0  0  0

+   -1.2019   -0.1276    0.0000 C   0  0  0

+    1.2019   -0.1276    0.0000 C   0  0  0

+   -2.1294    0.5283    0.0000 N   0  0  0

+    2.1294    0.5283    0.0000 N   0  0  0

+   -0.6513   -1.7070    0.0000 H   0  0  0

+    0.6513   -1.7070    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  3  0

+  3  5  3  0

+  1  6  1  0

+  1  7  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97-02-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    1.0082   -0.0524   -0.0114 C   0  0  0

+   -0.2502   -0.6201    0.0331 C   0  0  0

+    1.1435    1.3280   -0.0843 C   0  0  0

+    2.2114   -0.9139    0.0248 N   0  3  0

+   -1.3745    0.1842    0.0051 C   0  0  0

+    0.0116    2.1332   -0.1123 C   0  0  0

+    2.4145    1.9054   -0.1290 N   0  0  0

+    2.3479   -1.8041   -0.7952 O   0  0  0

+    3.0650   -0.7325    0.8745 O   0  5  0

+   -1.2434    1.5591   -0.0675 C   0  0  0

+   -2.7215   -0.4277    0.0525 N   0  3  0

+   -3.7128    0.2795    0.0279 O   0  0  0

+   -2.8385   -1.6384    0.1160 O   0  5  0

+   -0.3522   -1.6509    0.0000 H   0  0  0

+    0.1095    3.1644    0.0000 H   0  0  0

+    3.2571    1.3029    0.0000 H   0  0  0

+    2.5150    2.9364    0.0000 H   0  0  0

+   -2.0874    2.1596    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+  6 10  2  0

+  2 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+52547-00-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+   -2.6611   -1.3201   -0.0755 C   0  0  0

+   -3.5356   -0.3467   -0.5012 C   0  0  0

+   -1.5586   -0.9588    0.5339 N   0  0  0

+   -2.9691   -2.7780   -0.3009 C   0  0  0

+   -3.1732    0.9484   -0.2470 C   0  0  0

+   -1.6536    0.7471    0.5610 S   0  0  0

+   -3.8508    2.1238   -0.5570 N   0  0  0

+    7.8136    0.0485   -0.1173 Cl  0  0  0

+   -4.5265   -0.5782    0.0000 H   0  0  0

+   -3.9647   -2.5677    0.0000 H   0  0  0

+   -3.1794   -3.7736    0.0000 H   0  0  0

+   -1.9735   -2.9883    0.0000 H   0  0  0

+   -3.3415    3.0047    0.0000 H   0  0  0

+   -4.8683    2.1245    0.0000 H   0  0  0

+    8.8311    0.0485    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  5  6  1  0

+  2  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  7 13  1  0

+  7 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+93-46-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 52                          1 V2000

+   -5.3873   -0.1292   -0.4069 C   0  0  0

+   -5.4015   -1.2875    0.4106 C   0  0  0

+   -4.4526    0.8860   -0.1490 C   0  0  0

+   -6.3141   -0.0157   -1.4581 C   0  0  0

+   -4.4803   -1.4029    1.4661 C   0  0  0

+   -6.3384   -2.3020    0.1498 C   0  0  0

+   -3.5637    0.7411    0.8942 C   0  0  0

+   -7.2103   -1.0163   -1.6768 C   0  0  0

+   -3.5845   -0.4067    1.6958 C   0  0  0

+   -7.2168   -2.1600   -0.8802 C   0  0  0

+   -2.6326    1.7485    1.1538 N   0  0  0

+   -1.3567    1.6866    0.5816 C   0  0  0

+   -0.3807    2.5990    0.9608 C   0  0  0

+   -1.0649    0.7090   -0.3612 C   0  0  0

+    0.8782    2.5376    0.3967 C   0  0  0

+    0.1935    0.6476   -0.9251 C   0  0  0

+    1.1683    1.5635   -0.5497 C   0  0  0

+    2.4444    1.5013   -1.1215 N   0  0  0

+    3.4229    0.6805   -0.5573 C   0  0  0

+    4.6208    0.4973   -1.2135 C   0  0  0

+    3.1793    0.0566    0.6723 C   0  0  0

+    5.6024   -0.3284   -0.6427 C   0  0  0

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+    5.3449   -0.9604    0.6000 C   0  0  0

+    6.8372   -0.5399   -1.2811 C   0  0  0

+    6.3297   -1.7859    1.1690 C   0  0  0

+    7.7666   -1.3461   -0.6996 C   0  0  0

+    7.5134   -1.9674    0.5221 C   0  0  0

+   -4.7564    1.7658    0.0000 H   0  0  0

+   -6.6413    0.8556    0.0000 H   0  0  0

+   -4.1551   -2.2750    0.0000 H   0  0  0

+   -6.0347   -3.1818    0.0000 H   0  0  0

+   -8.0787   -0.6814    0.0000 H   0  0  0

+   -2.7185   -0.7478    0.0000 H   0  0  0

+   -7.9272   -2.7613    0.0000 H   0  0  0

+   -2.9848    2.6100    0.0000 H   0  0  0

+   -0.7012    3.4728    0.0000 H   0  0  0

+   -1.6390   -0.0236    0.0000 H   0  0  0

+    1.4526    3.2700    0.0000 H   0  0  0

+    0.5151   -0.2258    0.0000 H   0  0  0

+    2.7839    2.3679    0.0000 H   0  0  0

+    5.0050    1.3450    0.0000 H   0  0  0

+    2.2762   -0.1684    0.0000 H   0  0  0

+    3.7169   -1.5890    0.0000 H   0  0  0

+    7.2354    0.3014    0.0000 H   0  0  0

+    5.9460   -2.6339    0.0000 H   0  0  0

+    8.6718   -1.1297    0.0000 H   0  0  0

+    7.9725   -2.7770    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+ 11 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+ 13 15  1  0

+ 14 16  2  0

+ 15 17  2  0

+ 17 18  1  0

+ 18 19  1  0

+ 19 20  1  0

+ 19 21  2  0

+ 20 22  2  0

+ 21 23  1  0

+ 22 24  1  0

+ 22 25  1  0

+ 24 26  1  0

+ 25 27  2  0

+ 26 28  2  0

+  7  9  2  0

+  8 10  1  0

+ 16 17  1  0

+ 23 24  2  0

+ 27 28  1  0

+  3 29  1  0

+  4 30  1  0

+  5 31  1  0

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+  8 33  1  0

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+ 10 35  1  0

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+ 13 37  1  0

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+ 20 42  1  0

+ 21 43  1  0

+ 23 44  1  0

+ 25 45  1  0

+ 26 46  1  0

+ 27 47  1  0

+ 28 48  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64188-66-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+   -0.3148    1.1006    1.0904 C   0  0  0

+   -0.7265   -0.3782    1.1505 C   0  0  0

+   -1.2178    0.5136    0.0915 N   0  0  0

+    1.0014    1.4426    0.4337 C   0  0  0

+    0.2100   -1.3986    0.5485 C   0  0  0

+   -2.5809    0.9085    0.4709 C   0  0  0

+    1.8016    0.4357   -0.0942 C   0  0  0

+    1.4042    2.7611    0.3620 C   0  0  0

+    1.4034   -0.9920   -0.0375 C   0  0  0

+   -0.1274   -2.7368    0.5839 C   0  0  0

+   -3.5784    0.3274   -0.5332 C   0  0  0

+    3.0162    0.7740   -0.6975 C   0  0  0

+    2.6074    3.0879   -0.2365 C   0  0  0

+    2.2556   -1.9526   -0.5891 C   0  0  0

+    0.7211   -3.6814    0.0361 C   0  0  0

+   -4.9981    0.7387   -0.1381 C   0  0  0

+    3.4107    2.0931   -0.7648 C   0  0  0

+    1.9108   -3.2868   -0.5495 C   0  0  0

+   -5.9956    0.1576   -1.1422 C   0  0  0

+   -0.7037    1.9825    0.0000 H   0  0  0

+   -1.5093   -0.9406    0.0000 H   0  0  0

+   -2.0889    1.7373    0.0000 H   0  0  0

+   -3.2596    1.5929    0.0000 H   0  0  0

+    0.7334    3.4532    0.0000 H   0  0  0

+   -1.0631   -2.9682    0.0000 H   0  0  0

+   -4.0704   -0.5014    0.0000 H   0  0  0

+   -2.8997   -0.3570    0.0000 H   0  0  0

+    3.6913    0.0860    0.0000 H   0  0  0

+    2.9043    4.0049    0.0000 H   0  0  0

+    3.1926   -1.7269    0.0000 H   0  0  0

+    0.4739   -4.6130    0.0000 H   0  0  0

+   -4.5061    1.5675    0.0000 H   0  0  0

+   -5.6768    1.4231    0.0000 H   0  0  0

+    4.3564    2.2792    0.0000 H   0  0  0

+    2.6149   -3.9450    0.0000 H   0  0  0

+   -6.4808    0.9904    0.0000 H   0  0  0

+   -6.8284   -0.3276    0.0000 H   0  0  0

+   -5.5104   -0.6752    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  6 11  1  0

+  7 12  1  0

+  8 13  2  0

+  9 14  1  0

+ 10 15  2  0

+ 11 16  1  0

+ 12 17  2  0

+ 14 18  2  0

+ 16 19  1  0

+  2  3  1  0

+  7  9  1  0

+ 13 17  1  0

+ 15 18  1  0

+  1 20  1  0

+  2 21  1  0

+  6 22  1  0

+  6 23  1  0

+  8 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 19 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+434-13-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 67 70                          1 V2000

+    0.1989   -0.9610    0.4111 C   0  0  1

+    1.4053   -0.9162   -0.5074 C   0  0  1

+   -0.6716    0.2787    0.0698 C   0  0  1

+   -0.7858   -2.1083    0.1601 C   0  0  0

+    2.2129    0.3379   -0.1386 C   0  0  1

+    2.2793   -2.1539   -0.2997 C   0  0  0

+   -1.9978   -0.0245    0.7591 C   0  0  2

+    0.0780    1.5025    0.5581 C   0  0  0

+   -0.8804    0.3666   -1.4433 C   0  0  0

+   -2.1088   -1.5697    0.7703 C   0  0  0

+    3.4396    0.4302   -1.0471 C   0  0  2

+    1.3729    1.6040   -0.2657 C   0  0  0

+    3.5131   -2.0632   -1.2002 C   0  0  0

+   -3.1462    0.5633   -0.0635 C   0  0  1

+    4.3146   -0.8092   -0.8453 C   0  0  2

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+    2.9892    0.5051   -2.5073 C   0  0  0

+   -4.4737   -0.0204    0.4243 C   0  0  0

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+    4.7587   -0.8853    0.6170 C   0  0  0

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+   -5.6221    0.5674   -0.3983 C   0  0  0

+    5.5606    0.3681    0.9730 C   0  0  1

+   -6.9297   -0.0074    0.0821 C   0  0  0

+    5.9744    0.2968    2.3389 O   0  0  0

+   -8.0808    0.3670   -0.4978 O   0  0  0

+   -6.9418   -0.8054    0.9893 O   0  0  0

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+   -4.2372    2.0702    0.0000 H   0  0  0

+    4.4392   -1.9078    0.0000 H   0  0  0

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+   -9.0996    0.6984    0.0000 H   0  0  0

+  1  2  1  0

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+ 22 63  1  0

+ 22 64  1  0

+ 23 65  1  0

+ 25 66  1  0

+ 26 67  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+384-22-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.1265    0.7256    0.0020 C   0  0  0

+   -0.9827   -0.3594    0.0013 C   0  0  0

+    1.3648    0.5085    0.0008 C   0  0  0

+   -0.6381    2.0100   -0.0018 C   0  0  0

+   -0.4350   -1.7345   -0.0008 N   0  3  0

+   -2.3509   -0.1602    0.0029 C   0  0  0

+    2.0162    1.7466    0.0018 F   0  0  0

+    1.7321   -0.2126    1.1419 F   0  0  0

+    1.7305   -0.2099   -1.1426 F   0  0  0

+   -2.0058    2.2091   -0.0064 C   0  0  0

+   -1.1896   -2.6906   -0.0015 O   0  0  0

+    0.7703   -1.9099   -0.0019 O   0  5  0

+   -2.8624    1.1238    0.0049 C   0  0  0

+    0.0041    2.8237    0.0000 H   0  0  0

+   -2.9931   -0.9739    0.0000 H   0  0  0

+   -2.3894    3.1721    0.0000 H   0  0  0

+   -3.8882    1.2731    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+  4 10  2  0

+  5 11  2  0

+  5 12  1  0

+  6 13  2  0

+ 10 13  1  0

+  4 14  1  0

+  6 15  1  0

+ 10 16  1  0

+ 13 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2438-88-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.1425    0.0002    0.0005 C   0  0  0

+   -0.4530   -1.1986    0.0351 C   0  0  0

+   -0.4523    1.1990    0.0359 C   0  0  0

+   -2.6205    0.0005   -0.0806 N   0  3  0

+    0.9291   -1.2014    0.1052 C   0  0  0

+   -1.3223   -2.7007   -0.0088 Cl  0  0  0

+    0.9295    1.2010    0.1055 C   0  0  0

+   -1.3208    2.7015   -0.0076 Cl  0  0  0

+   -3.2864   -0.0022    0.9392 O   0  0  0

+   -3.1708    0.0036   -1.1672 O   0  5  0

+    1.6233   -0.0005    0.1407 C   0  0  0

+    1.7936   -2.7062    0.1491 Cl  0  0  0

+    1.7948    2.7054    0.1487 Cl  0  0  0

+    2.9810   -0.0009    0.2100 O   0  0  0

+    3.4632   -0.0008   -1.1352 C   0  0  0

+    3.4634   -1.0383    0.0000 H   0  0  0

+    4.5007   -0.0006    0.0000 H   0  0  0

+    3.4630    1.0367    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 11 14  1  0

+ 14 15  1  0

+  7 11  1  0

+ 15 16  1  0

+ 15 17  1  0

+ 15 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7422-80-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+    0.0000   -0.1681   -0.2799 N   0  0  0

+   -1.1786    0.5684    0.1960 C   0  0  0

+    1.1786    0.5684    0.1960 C   0  0  0

+    0.0000   -1.4476    0.4107 N   0  0  0

+   -2.4488   -0.1480   -0.2669 C   0  0  0

+    2.4488   -0.1480   -0.2669 C   0  0  0

+   -3.6763    0.6192    0.2287 C   0  0  0

+    3.6763    0.6192    0.2287 C   0  0  0

+   -4.9465   -0.0972   -0.2341 C   0  0  0

+    4.9465   -0.0972   -0.2341 C   0  0  0

+   -0.4589    1.3812    0.0000 H   0  0  0

+   -1.8611    1.4127    0.0000 H   0  0  0

+    1.8611    1.4127    0.0000 H   0  0  0

+    0.4589    1.3812    0.0000 H   0  0  0

+   -0.9402   -1.9904    0.0000 H   0  0  0

+    0.9402   -1.9904    0.0000 H   0  0  0

+   -3.1686   -0.9607    0.0000 H   0  0  0

+   -1.7664   -0.9923    0.0000 H   0  0  0

+    1.7664   -0.9923    0.0000 H   0  0  0

+    3.1686   -0.9607    0.0000 H   0  0  0

+   -2.9565    1.4319    0.0000 H   0  0  0

+   -4.3587    1.4635    0.0000 H   0  0  0

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+    2.9565    1.4319    0.0000 H   0  0  0

+   -5.4798    0.8484    0.0000 H   0  0  0

+   -5.8921   -0.6305    0.0000 H   0  0  0

+   -4.4132   -1.0428    0.0000 H   0  0  0

+    4.4132   -1.0428    0.0000 H   0  0  0

+    5.8921   -0.6305    0.0000 H   0  0  0

+    5.4798    0.8484    0.0000 H   0  0  0

+  1  2  1  0

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+  9 25  1  0

+  9 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 10 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+113600-15-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+    0.2095    0.6283    0.0061 C   0  0  0

+    0.3012   -0.7955    0.0034 C   0  0  0

+    1.5859    1.1649    0.0038 C   0  0  0

+   -1.0259    1.2427    0.0051 C   0  0  0

+    1.7351   -1.1509   -0.0004 C   0  0  0

+   -0.8455   -1.5631    0.0042 C   0  0  0

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+   -2.1968    0.4696    0.0003 C   0  0  0

+    2.4854   -2.3140   -0.0039 C   0  0  0

+   -2.1056   -0.9466    0.0066 C   0  0  0

+    3.8352    0.1472   -0.0025 C   0  0  0

+    3.5708    2.5215    0.0006 C   0  0  0

+   -3.4645    1.0780   -0.0028 C   0  0  0

+    3.8779   -2.2413   -0.0069 C   0  0  0

+   -3.2852   -1.7128    0.0064 C   0  0  0

+    4.4003    1.4340   -0.0016 C   0  0  0

+    4.5609   -1.0563   -0.0060 C   0  0  0

+   -4.5858    0.3028   -0.0077 C   0  0  0

+   -4.4950   -1.0902    0.0076 C   0  0  0

+   -5.8020    0.8910   -0.0105 F   0  0  0

+   -1.0898    2.2891    0.0000 H   0  0  0

+   -0.7749   -2.6091    0.0000 H   0  0  0

+    1.5872    3.2791    0.0000 H   0  0  0

+    2.0079   -3.2473    0.0000 H   0  0  0

+    3.9995    3.4782    0.0000 H   0  0  0

+   -3.5469    2.1231    0.0000 H   0  0  0

+    4.4259   -3.1350    0.0000 H   0  0  0

+   -3.2324   -2.7598    0.0000 H   0  0  0

+    5.4412    1.5584    0.0000 H   0  0  0

+    5.6092   -1.0459    0.0000 H   0  0  0

+   -5.3717   -1.6650    0.0000 H   0  0  0

+  1  2  2  0

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+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+619-90-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -2.2076   -0.0257    0.0384 C   0  0  0

+   -1.6539   -1.2487   -0.2900 C   0  0  0

+   -1.4062    0.9843    0.5376 C   0  0  0

+   -3.6576    0.2048   -0.1499 N   0  3  0

+   -0.2986   -1.4622   -0.1195 C   0  0  0

+   -0.0513    0.7709    0.7081 C   0  0  0

+   -4.1455    1.2826    0.1396 O   0  0  0

+   -4.3627   -0.6833   -0.5943 O   0  5  0

+    0.5026   -0.4525    0.3794 C   0  0  0

+    1.9799   -0.6850    0.5648 C   0  0  0

+    2.7244    0.2656   -0.2417 O   0  0  0

+    4.0665    0.2457   -0.2346 C   0  0  0

+    4.8392    1.2323   -1.0717 C   0  0  0

+    4.6551   -0.5631    0.4430 O   0  0  0

+   -2.2519   -2.0337    0.0000 H   0  0  0

+   -1.7648    1.9037    0.0000 H   0  0  0

+    0.0600   -2.3816    0.0000 H   0  0  0

+    0.5467    1.5559    0.0000 H   0  0  0

+    1.6643   -1.6200    0.0000 H   0  0  0

+    2.8483   -1.1538    0.0000 H   0  0  0

+    5.6161    0.6238    0.0000 H   0  0  0

+    5.4477    2.0092    0.0000 H   0  0  0

+    4.0623    1.8408    0.0000 H   0  0  0

+  1  2  2  0

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+  6 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+83-75-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 60                          1 V2000

+   -0.5038    0.3270   -0.2465 C   0  0  1

+   -1.9611   -0.1134   -0.3995 C   0  0  1

+    0.3846   -0.5887   -1.0485 C   0  0  0

+   -0.3566    1.6887   -0.7288 O   0  0  0

+   -2.1278   -1.4294    0.2035 N   0  0  0

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+    0.0166   -1.0092   -2.2951 C   0  0  0

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+   -1.7827   -1.3701    1.6171 C   0  0  0

+   -3.6766    0.2290    1.3740 C   0  0  1

+    2.4174   -1.8995   -1.3211 C   0  0  0

+    2.0545   -0.6538    0.7441 C   0  0  0

+    0.8537   -1.8556   -3.0183 C   0  0  0

+    0.7141    3.7564   -0.6397 O   0  0  0

+    1.2979    2.0836    0.6942 O   0  0  0

+   -4.4788   -0.9127    0.7336 C   0  0  1

+   -2.6841   -0.3903    2.3681 C   0  0  0

+    3.6464   -2.3517   -0.8080 C   0  0  0

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+    3.2536   -1.1127    1.2105 C   0  0  0

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+   -5.4314   -0.3462   -0.2875 C   0  0  0

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+    1.6671    5.9949   -0.7431 C   0  0  0

+   -6.7203   -0.5431   -0.1610 C   0  0  0

+    4.9479   -1.3686    2.6511 C   0  0  0

+    0.3986    0.6374    0.0000 H   0  0  0

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+   -5.2489    0.5905    0.0000 H   0  0  0

+    5.0007   -1.9826    0.0000 H   0  0  0

+    2.6206    6.0335    0.0000 H   0  0  0

+    1.6285    6.9484    0.0000 H   0  0  0

+    0.7136    5.9563    0.0000 H   0  0  0

+   -7.3168    0.2018    0.0000 H   0  0  0

+   -7.0672   -1.4321    0.0000 H   0  0  0

+    4.5236   -2.2234    0.0000 H   0  0  0

+    5.8027   -1.7929    0.0000 H   0  0  0

+    5.3722   -0.5138    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+ 12 18  1  0

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+ 15 21  1  0

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+ 27 52  1  0

+ 28 53  1  0

+ 28 54  1  0

+ 29 55  1  0

+ 29 56  1  0

+ 29 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+92-66-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -1.1846    0.0001   -0.0014 C   0  0  0

+   -2.6685    0.0002   -0.0017 C   0  0  0

+   -0.4855    1.1337   -0.4106 C   0  0  0

+   -0.4856   -1.1319    0.4137 C   0  0  0

+   -3.3676   -1.1331   -0.4115 C   0  0  0

+   -3.3678    1.1319    0.4132 C   0  0  0

+    0.8947    1.1285   -0.4085 C   0  0  0

+    0.8941   -1.1270    0.4121 C   0  0  0

+   -4.7480   -1.1274   -0.4099 C   0  0  0

+   -4.7478    1.1265    0.4109 C   0  0  0

+    1.5841   -0.0001   -0.0008 C   0  0  0

+   -5.4369    0.0004   -0.0025 C   0  0  0

+    3.4751   -0.0003   -0.0004 Br  0  0  0

+   -0.9706    2.0067    0.0000 H   0  0  0

+   -0.9706   -2.0050    0.0000 H   0  0  0

+   -2.8827   -2.0063    0.0000 H   0  0  0

+   -2.8831    2.0052    0.0000 H   0  0  0

+    1.3850    1.9987    0.0000 H   0  0  0

+    1.3838   -1.9975    0.0000 H   0  0  0

+   -5.2384   -1.9975    0.0000 H   0  0  0

+   -5.2378    1.9968    0.0000 H   0  0  0

+   -6.4357    0.0008    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

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+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+101-61-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 42                          1 V2000

+    1.2304   -1.3242    0.0000 C   0  0  0

+    0.0000   -2.1943    0.0000 C   0  0  0

+    1.7937   -0.9258    1.1987 C   0  0  0

+    1.7970   -0.9307   -1.1983 C   0  0  0

+   -1.2305   -1.3242   -0.0001 C   0  0  0

+    2.9212   -0.1286    1.2023 C   0  0  0

+    2.9248   -0.1333   -1.2019 C   0  0  0

+   -1.7936   -0.9261   -1.1984 C   0  0  0

+   -1.7971   -0.9305    1.1986 C   0  0  0

+    3.4897    0.2733    0.0001 C   0  0  0

+   -2.9214   -0.1286   -1.2021 C   0  0  0

+   -2.9246   -0.1333    1.2021 C   0  0  0

+    4.6298    1.0801    0.0001 N   0  0  0

+   -3.4897    0.2733   -0.0002 C   0  0  0

+    5.2280    1.5030   -1.2687 C   0  0  0

+    5.2276    1.5035    1.2688 C   0  0  0

+   -4.6298    1.0801   -0.0003 N   0  0  0

+   -5.2280    1.5031    1.2684 C   0  0  0

+   -5.2276    1.5034   -1.2691 C   0  0  0

+   -0.3659   -2.6042    0.0000 H   0  0  0

+    0.3659   -2.6042    0.0000 H   0  0  0

+    1.4765   -0.4772    0.0000 H   0  0  0

+    2.1123   -1.3807    0.0000 H   0  0  0

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+   -2.1108   -1.3747    0.0000 H   0  0  0

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+ 19 39  1  0

+ 19 40  1  0

+ 19 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+9041-93-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+367376                          1 V2000

+  -29.5563    1.1748   -2.5428 C   0  0  1

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+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112-57-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 35                          1 V2000

+    0.0000   -0.4124   -0.0045 N   0  0  0

+   -1.1786    0.4644    0.0051 C   0  0  0

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+ 13 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+599-07-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 82 86                          1 V2000

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78113-36-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+140140                          1 V2000

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+ 62140  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3228-99-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+   -1.2885   -0.9705    0.0000 C   0  0  0

+   -1.2483    0.0492    0.8833 C   0  0  0

+    0.0492    1.2483   -0.8833 C   0  0  0

+    1.2483   -0.0492    0.8833 C   0  0  0

+   -0.0492   -1.2483   -0.8833 C   0  0  0

+   -2.7192    0.1072   -0.1576 Cl  0  0  0

+    0.1072    2.7192    0.1576 Cl  0  0  0

+    2.7192   -0.1072   -0.1576 Cl  0  0  0

+   -0.1072   -2.7192    0.1576 Cl  0  0  0

+   -0.2286    0.0090    0.0000 H   0  0  0

+   -1.2081    1.0689    0.0000 H   0  0  0

+    0.6848    0.4499    0.0000 H   0  0  0

+    1.0190    1.5659    0.0000 H   0  0  0

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+    0.5582    0.7025    0.0000 H   0  0  0

+    0.9662   -1.3500    0.0000 H   0  0  0

+    0.1135   -0.2409    0.0000 H   0  0  0

+  2  1  1  0

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+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1141-35-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+    0.7256    0.0129   -0.0024 C   0  0  0

+   -0.7523    0.0106   -0.0019 C   0  0  0

+    1.4743    1.0866   -0.0019 N   0  0  0

+    1.4993   -1.0891    0.0024 O   0  0  0

+   -1.4513   -1.1981   -0.0025 C   0  0  0

+   -1.4549    1.2166    0.0050 C   0  0  0

+    2.7786    0.7093   -0.0021 C   0  0  0

+    2.7922   -0.6950    0.0006 C   0  0  0

+   -2.8302   -1.1939   -0.0021 C   0  0  0

+   -2.8342    1.2080    0.0054 C   0  0  0

+    3.9861    1.4120   -0.0018 C   0  0  0

+    4.0016   -1.3725    0.0040 C   0  0  0

+   -3.5219    0.0062   -0.0010 C   0  0  0

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+   -5.2579    0.0034   -0.0005 Cl  0  0  0

+   -0.9337   -2.0986    0.0000 H   0  0  0

+   -0.9401    2.1187    0.0000 H   0  0  0

+   -3.3512   -2.0924    0.0000 H   0  0  0

+   -3.3581    2.1049    0.0000 H   0  0  0

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+    4.0160   -2.4111    0.0000 H   0  0  0

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+  1  2  1  0

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+ 14 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3096-52-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.4005   -0.7480   -0.0006 C   0  0  0

+   -1.8862   -0.7111   -0.0005 C   0  0  0

+    0.0813    0.5718   -0.0001 C   0  0  0

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+   -2.8374   -1.7218   -0.0012 C   0  0  0

+   -1.0886    1.4815    0.0004 C   0  0  0

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+   -3.6582    0.9355    0.0001 C   0  0  0

+   -4.1866   -1.4044   -0.0013 C   0  0  0

+   -1.0587    2.6955    0.0012 O   0  0  0

+    2.3359   -0.2564   -0.0008 C   0  0  0

+   -4.5949   -0.0847   -0.0006 C   0  0  0

+    3.7943   -0.0032   -0.0009 N   0  3  0

+    4.5747   -0.9384   -0.0013 O   0  0  0

+    4.2139    1.1402   -0.0005 O   0  5  0

+    0.1505   -2.7846    0.0000 H   0  0  0

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+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+422-56-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+   -0.2036   -0.6335    0.1629 C   0  0  0

+   -1.5296    0.0695   -0.1345 C   0  0  0

+    0.9355    0.1075   -0.5401 C   0  0  0

+    0.0236   -0.6359    1.5434 F   0  0  0

+   -0.2599   -1.9516   -0.3026 F   0  0  0

+   -2.5711   -0.6081    0.5084 F   0  0  0

+   -1.4733    1.3875    0.3311 F   0  0  0

+   -1.7568    0.0718   -1.5149 F   0  0  0

+    1.0080    1.8062    0.0600 Cl  0  0  0

+    2.4980   -0.7209   -0.1896 Cl  0  0  0

+    0.0760    0.5977    0.0000 H   0  0  0

+  1  2  1  0

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+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95331-48-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+   -0.6453   -0.5118    0.0895 C   0  0  0

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+ 20 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+958-93-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 39                          1 V2000

+   -1.2459   -0.1320    0.0593 N   0  0  0

+   -1.7425   -1.3862   -0.2758 C   0  0  0

+   -1.4154    0.9934   -0.8632 C   0  0  0

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+   -5.1547    2.2059   -0.7284 S   0  0  0

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+ 18 38  1  0

+ 19 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+67151-57-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -1.6491    0.6837   -0.4400 C   0  0  0

+   -2.6601   -0.2527   -0.2573 C   0  0  0

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+    0.3584   -0.2206    0.3078 N   0  3  0

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+ 19 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+94-62-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 42                          1 V2000

+   -4.9136    0.4820    0.1881 C   0  0  0

+   -4.9902   -0.8971   -0.0139 C   0  0  0

+   -3.6835    1.1083    0.2184 C   0  0  0

+   -6.1806    0.9734    0.3210 O   0  0  0

+   -3.8302   -1.6418   -0.1849 C   0  0  0

+   -6.3035   -1.2659   -0.0008 O   0  0  0

+   -2.5142    0.3578    0.0460 C   0  0  0

+   -7.0460   -0.0482   -0.2084 C   0  0  0

+   -2.5992   -1.0251   -0.1561 C   0  0  0

+   -1.2029    1.0188    0.0775 C   0  0  0

+   -0.0736    0.2908   -0.0895 C   0  0  0

+    1.1856    0.9255   -0.0592 C   0  0  0

+    2.3182    0.1954   -0.2266 C   0  0  0

+    3.5820    0.8324   -0.1963 C   0  0  0

+    4.7061    0.1077   -0.3625 N   0  0  0

+    3.6534    2.0352   -0.0200 O   0  0  0

+    6.0249    0.7546   -0.3335 C   0  0  0

+    4.6363   -1.3451   -0.5701 C   0  0  0

+    6.9035    0.0371    0.6961 C   0  0  0

+    5.5335   -2.0344    0.4627 C   0  0  0

+    6.9439   -1.4582    0.3726 C   0  0  0

+   -3.6319    2.1423    0.0000 H   0  0  0

+   -3.8852   -2.6756    0.0000 H   0  0  0

+   -7.7601    0.7014    0.0000 H   0  0  0

+   -7.8674   -0.6783    0.0000 H   0  0  0

+   -1.7354   -1.5958    0.0000 H   0  0  0

+   -1.1482    2.0526    0.0000 H   0  0  0

+   -0.1283   -0.7430    0.0000 H   0  0  0

+    1.2403    1.9593    0.0000 H   0  0  0

+    2.2635   -0.8384    0.0000 H   0  0  0

+    6.7875    1.4547    0.0000 H   0  0  0

+    5.4409    1.6094    0.0000 H   0  0  0

+    3.6333   -1.0886    0.0000 H   0  0  0

+    4.1834   -2.2761    0.0000 H   0  0  0

+    7.9160   -0.1790    0.0000 H   0  0  0

+    7.3515    0.9704    0.0000 H   0  0  0

+    4.7688   -2.7323    0.0000 H   0  0  0

+    6.0867   -2.9094    0.0000 H   0  0  0

+    7.2176   -2.4566    0.0000 H   0  0  0

+    7.9680   -1.3063    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  7 10  1  0

+ 10 11  2  0

+ 11 12  1  0

+ 12 13  2  0

+ 13 14  1  0

+ 14 15  1  0

+ 14 16  2  0

+ 15 17  1  0

+ 15 18  1  0

+ 17 19  1  0

+ 18 20  1  0

+ 19 21  1  0

+  6  8  1  0

+  7  9  1  0

+ 20 21  1  0

+  3 22  1  0

+  5 23  1  0

+  8 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 19 36  1  0

+ 20 37  1  0

+ 20 38  1  0

+ 21 39  1  0

+ 21 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+125279-82-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -2.1570    0.0025    0.0072 C   0  0  0

+   -1.7971   -1.3314    0.0531 C   0  0  0

+   -1.1841    0.9807   -0.0881 C   0  0  0

+   -3.5862    0.3841    0.0541 N   0  3  0

+   -0.4638   -1.6905    0.0038 C   0  0  0

+    0.1501    0.6269   -0.1378 C   0  0  0

+   -3.9045    1.5591    0.0138 O   0  0  0

+   -4.4441   -0.4768    0.1331 O   0  5  0

+    0.5139   -0.7113   -0.0919 C   0  0  0

+    1.8260   -1.0619   -0.1402 O   0  0  0

+    2.5746    0.1516   -0.2357 C   0  0  0

+    4.0684   -0.1740   -0.2942 C   0  0  0

+    4.8699    1.1253   -0.3965 C   0  0  0

+    4.7274    0.4091    0.8318 O   0  0  0

+   -2.5292   -2.0638    0.0000 H   0  0  0

+   -1.4548    1.9803    0.0000 H   0  0  0

+   -0.1960   -2.6909    0.0000 H   0  0  0

+    0.8801    1.3615    0.0000 H   0  0  0

+    2.9076    1.1322    0.0000 H   0  0  0

+    1.6376    0.5927    0.0000 H   0  0  0

+    4.3295   -1.1762    0.0000 H   0  0  0

+    5.8831    1.3396    0.0000 H   0  0  0

+    4.2739    1.9722    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  9 10  1  0

+ 10 11  1  0

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+ 12 14  1  0

+  6  9  1  0

+ 13 14  1  0

+  2 15  1  0

+  3 16  1  0

+  5 17  1  0

+  6 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5234-06-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -1.9553    0.6210    0.0016 C   0  0  0

+   -2.0842   -0.7909   -0.0046 C   0  0  0

+   -0.6760    1.1964    0.0658 C   0  0  0

+   -3.1116    1.4188   -0.0506 C   0  0  0

+   -0.9295   -1.5902    0.0534 C   0  0  0

+   -3.3653   -1.3649   -0.0684 C   0  0  0

+    0.4251    0.3898    0.1211 C   0  0  0

+   -4.3359    0.8272   -0.1064 C   0  0  0

+    0.2955   -1.0023    0.1148 C   0  0  0

+   -4.4620   -0.5607   -0.1230 C   0  0  0

+    1.6626    0.9477    0.1827 O   0  0  0

+    2.5997   -0.1300    0.2300 C   0  0  0

+    4.0208    0.4325    0.3008 C   0  0  0

+    5.0242   -0.7215    0.3514 C   0  0  0

+    4.7584    0.0091   -0.8476 O   0  0  0

+   -0.5663    2.2392    0.0000 H   0  0  0

+   -3.0310    2.4643    0.0000 H   0  0  0

+   -1.0123   -2.6355    0.0000 H   0  0  0

+   -3.4760   -2.4076    0.0000 H   0  0  0

+   -5.1980    1.4241    0.0000 H   0  0  0

+    1.1561   -1.6014    0.0000 H   0  0  0

+   -5.4179   -0.9918    0.0000 H   0  0  0

+    1.7359   -0.7245    0.0000 H   0  0  0

+    3.0930   -1.0553    0.0000 H   0  0  0

+    4.0963    1.4784    0.0000 H   0  0  0

+    4.5646   -1.6640    0.0000 H   0  0  0

+    6.0713   -0.7764    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+ 13 15  1  0

+  7  9  2  0

+  8 10  1  0

+ 14 15  1  0

+  3 16  1  0

+  4 17  1  0

+  5 18  1  0

+  6 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3074-03-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+    0.2581    0.4709   -0.0036 C   0  0  0

+    0.0578   -0.9324   -0.0011 C   0  0  0

+    1.7195    0.7349   -0.0023 C   0  0  0

+   -0.8125    1.3214   -0.0016 C   0  0  0

+    1.3910   -1.5765    0.0019 C   0  0  0

+   -1.2173   -1.4603   -0.0016 C   0  0  0

+    2.3998   -0.4947    0.0010 C   0  0  0

+    2.4461    1.9197   -0.0034 C   0  0  0

+   -2.1235    0.8064    0.0030 C   0  0  0

+    1.6147   -2.7709    0.0049 O   0  0  0

+   -2.3284   -0.5963   -0.0047 C   0  0  0

+    3.7922   -0.5154    0.0024 C   0  0  0

+    3.8294    1.8833   -0.0012 C   0  0  0

+   -3.2356    1.6625    0.0057 C   0  0  0

+   -3.6381   -1.1019   -0.0048 C   0  0  0

+    4.4989    0.6730    0.0005 C   0  0  0

+   -4.4938    1.1369    0.0106 C   0  0  0

+   -4.6946   -0.2402   -0.0073 C   0  0  0

+   -0.6580    2.3543    0.0000 H   0  0  0

+   -1.3570   -2.4953    0.0000 H   0  0  0

+    1.9480    2.8377    0.0000 H   0  0  0

+    4.3018   -1.4270    0.0000 H   0  0  0

+    4.3717    2.7759    0.0000 H   0  0  0

+   -3.1000    2.6981    0.0000 H   0  0  0

+   -3.8023   -2.1333    0.0000 H   0  0  0

+    5.5432    0.6567    0.0000 H   0  0  0

+   -5.3189    1.7772    0.0000 H   0  0  0

+   -5.6680   -0.6188    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+  8 13  2  0

+  9 14  1  0

+ 11 15  1  0

+ 12 16  2  0

+ 14 17  2  0

+ 15 18  2  0

+  5  7  1  0

+  9 11  1  0

+ 13 16  1  0

+ 17 18  1  0

+  4 19  1  0

+  6 20  1  0

+  8 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+621-90-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    0.9320    0.4625   -0.0013 C   0  0  0

+   -0.4241    0.6124   -0.0015 N   0  0  0

+    1.7621    1.5887   -0.0014 C   0  0  0

+    1.4963   -0.8180    0.0047 C   0  0  0

+   -1.1879   -0.4271   -0.0014 N   0  0  0

+    3.1298    1.4333   -0.0013 C   0  0  0

+    2.8645   -0.9651    0.0048 C   0  0  0

+   -2.5468   -0.2769   -0.0016 C   0  0  0

+    3.6871    0.1581   -0.0011 C   0  0  0

+   -3.3773   -1.4006   -0.0015 C   0  0  0

+   -3.1120    1.0013    0.0040 C   0  0  0

+    5.0711    0.0051   -0.0010 N   0  0  0

+   -4.7474   -1.2413   -0.0017 C   0  0  0

+   -4.4834    1.1450    0.0037 C   0  0  0

+    5.6598   -1.3364   -0.0008 C   0  0  0

+   -5.2998    0.0273   -0.0020 C   0  0  0

+    1.3471    2.5402    0.0000 H   0  0  0

+    0.8835   -1.6559    0.0000 H   0  0  0

+    3.7464    2.2684    0.0000 H   0  0  0

+    3.2838   -1.9147    0.0000 H   0  0  0

+   -2.9642   -2.3529    0.0000 H   0  0  0

+   -2.5009    1.8404    0.0000 H   0  0  0

+    5.6858    0.8416    0.0000 H   0  0  0

+   -5.3656   -2.0752    0.0000 H   0  0  0

+   -4.9046    2.0938    0.0000 H   0  0  0

+    4.7092   -1.7535    0.0000 H   0  0  0

+    6.0769   -2.2870    0.0000 H   0  0  0

+    6.6104   -0.9193    0.0000 H   0  0  0

+   -6.3316    0.1414    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  2  0

+  8 11  1  0

+  9 12  1  0

+ 10 13  1  0

+ 11 14  2  0

+ 12 15  1  0

+ 13 16  2  0

+  7  9  1  0

+ 14 16  1  0

+  3 17  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63104-32-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.4580   -0.3236   -0.0015 C   0  0  0

+   -1.8127    0.0520   -0.0013 C   0  0  0

+    0.5419    0.6656   -0.0002 C   0  0  0

+   -0.0978   -1.7422    0.0030 C   0  0  0

+   -2.1535    1.4244    0.0003 C   0  0  0

+   -2.8227   -0.9360   -0.0021 C   0  0  0

+    1.9402    0.2409   -0.0004 C   0  0  0

+    0.1782    2.0253    0.0018 C   0  0  0

+    1.2372   -2.1120    0.0024 C   0  0  0

+   -1.1673   -2.7406    0.0077 C   0  0  0

+   -1.1271    2.3953    0.0012 C   0  0  0

+   -3.5058    1.7866    0.0006 C   0  0  0

+   -2.4608   -2.3509   -0.0038 C   0  0  0

+   -4.1598   -0.5329   -0.0019 C   0  0  0

+    2.2525   -1.1421   -0.0019 C   0  0  0

+    2.9759    1.1833    0.0003 C   0  0  0

+   -4.4820    0.8122   -0.0008 C   0  0  0

+    3.6058   -1.5354   -0.0026 C   0  0  0

+    4.2734    0.7655   -0.0004 C   0  0  0

+    2.6569    2.6562    0.0014 C   0  0  0

+    4.5857   -0.5918   -0.0018 C   0  0  0

+    0.9293    2.7653    0.0000 H   0  0  0

+    1.4941   -3.1346    0.0000 H   0  0  0

+   -0.9278   -3.7674    0.0000 H   0  0  0

+   -1.3784    3.4193    0.0000 H   0  0  0

+   -3.7783    2.8051    0.0000 H   0  0  0

+   -3.2219   -3.0805    0.0000 H   0  0  0

+   -4.9265   -1.2566    0.0000 H   0  0  0

+   -5.4966    1.0991    0.0000 H   0  0  0

+    3.8583   -2.5591    0.0000 H   0  0  0

+    5.0501    1.4785    0.0000 H   0  0  0

+    3.6874    2.8794    0.0000 H   0  0  0

+    2.4337    3.6867    0.0000 H   0  0  0

+    1.6264    2.4330    0.0000 H   0  0  0

+    5.5963   -0.8923    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

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+ 18 21  2  0

+  8 11  2  0

+  9 15  2  0

+ 10 13  1  0

+ 14 17  2  0

+ 19 21  1  0

+  8 22  1  0

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+ 11 25  1  0

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+ 13 27  1  0

+ 14 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+110-97-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    2.4257   -0.1330   -0.3356 C   0  0  0

+    1.1675    0.7200   -0.1616 C   0  0  0

+    3.6416    0.7803   -0.5039 C   0  0  0

+    2.6053   -0.9576    0.8175 O   0  0  0

+    0.0000   -0.1569    0.0000 N   0  0  0

+   -1.1675    0.7200    0.1615 C   0  0  0

+   -2.4257   -0.1329    0.3356 C   0  0  0

+   -3.6416    0.7804    0.5038 C   0  0  0

+   -2.6053   -0.9577   -0.8174 O   0  0  0

+    1.5000   -0.7592    0.0000 H   0  0  0

+    1.8926    1.5704    0.0000 H   0  0  0

+    0.4021    1.5343    0.0000 H   0  0  0

+    4.3128   -0.1133    0.0000 H   0  0  0

+    4.5352    1.4515    0.0000 H   0  0  0

+    2.9704    1.6739    0.0000 H   0  0  0

+    2.8431   -2.0496    0.0000 H   0  0  0

+    0.0000   -1.2745    0.0000 H   0  0  0

+   -0.4021    1.5343    0.0000 H   0  0  0

+   -1.8926    1.5704    0.0000 H   0  0  0

+   -1.5000   -0.7591    0.0000 H   0  0  0

+   -2.9704    1.6740    0.0000 H   0  0  0

+   -4.5352    1.4516    0.0000 H   0  0  0

+   -4.3128   -0.1132    0.0000 H   0  0  0

+   -2.8431   -2.0497    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  5  6  1  0

+  6  7  1  0

+  7  8  1  0

+  7  9  1  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  3 13  1  0

+  3 14  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+  8 22  1  0

+  8 23  1  0

+  9 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+25953-06-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+   -2.5053    0.5679   -0.0642 C   0  0  0

+   -3.1340    1.7980   -0.0935 N   0  0  0

+   -1.3684    0.3988    0.7212 C   0  0  0

+   -3.0253   -0.4891   -0.8201 C   0  0  0

+   -4.3765    2.0036    0.6550 C   0  0  0

+   -2.5582    2.8966   -0.8731 C   0  0  0

+   -0.7319   -0.8254    0.7590 C   0  0  0

+   -2.4352   -1.7106   -0.8156 C   0  0  0

+   -4.0497    2.2374    2.1313 C   0  0  0

+   -2.9159    2.7163   -2.3497 C   0  0  0

+   -1.2729   -1.9310   -0.0367 C   0  0  0

+    0.3744   -1.0023    1.5194 O   0  0  0

+   -0.6858   -3.1214   -0.0237 N   0  0  0

+   -1.1435   -4.0335   -0.6887 O   0  0  0

+   10.4075    0.8090   -0.0939 Cl  0  0  0

+   -0.8428    1.1358    0.0000 H   0  0  0

+   -3.9305   -0.4859    0.0000 H   0  0  0

+   -5.0759    2.5783    0.0000 H   0  0  0

+   -4.7505    1.1793    0.0000 H   0  0  0

+   -1.6655    2.7468    0.0000 H   0  0  0

+   -2.6938    3.7916    0.0000 H   0  0  0

+   -2.9860   -2.4290    0.0000 H   0  0  0

+   -3.5230    1.5012    0.0000 H   0  0  0

+   -3.3135    2.7641    0.0000 H   0  0  0

+   -4.5764    2.9736    0.0000 H   0  0  0

+   -3.3233    3.5246    0.0000 H   0  0  0

+   -3.7242    2.3089    0.0000 H   0  0  0

+   -2.5085    1.9080    0.0000 H   0  0  0

+    1.2682   -1.1452    0.0000 H   0  0  0

+   11.3127    0.8090    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7 11  1  0

+  7 12  1  0

+ 11 13  1  0

+ 13 14  2  0

+  8 11  2  0

+  3 16  1  0

+  4 17  1  0

+  5 18  1  0

+  5 19  1  0

+  6 20  1  0

+  6 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 12 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+150-78-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -1.3841   -0.2565    0.0021 C   0  0  0

+   -0.6905   -1.4578    0.0015 C   0  0  0

+   -0.6908    0.9445    0.0016 C   0  0  0

+   -2.7440   -0.2565   -0.0026 O   0  0  0

+    0.6905   -1.4578    0.0005 C   0  0  0

+    0.6908    0.9445    0.0006 C   0  0  0

+   -3.1570    1.1115   -0.0007 C   0  0  0

+    1.3841   -0.2565    0.0001 C   0  0  0

+    2.7440   -0.2565   -0.0009 O   0  0  0

+    3.1570    1.1115   -0.0011 C   0  0  0

+   -1.2105   -2.3585    0.0000 H   0  0  0

+   -1.2109    1.8452    0.0000 H   0  0  0

+    1.2105   -2.3585    0.0000 H   0  0  0

+    1.2109    1.8452    0.0000 H   0  0  0

+   -2.1613    1.4121    0.0000 H   0  0  0

+   -3.4576    2.1072    0.0000 H   0  0  0

+   -4.1527    0.8109    0.0000 H   0  0  0

+    4.1527    0.8109    0.0000 H   0  0  0

+    3.4576    2.1072    0.0000 H   0  0  0

+    2.1613    1.4121    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  8  9  1  0

+  9 10  1  0

+  6  8  2  0

+  2 11  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6201-87-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -2.3233    0.2999    0.0610 S   0  0  0

+   -2.2463    1.5153    0.7932 O   0  0  0

+   -3.1692   -0.7977    0.3756 O   0  0  0

+   -2.6755    0.6979   -1.3652 O   0  0  0

+   -0.6855   -0.3494    0.0375 C   0  0  0

+    0.4000    0.5129    0.0215 C   0  0  0

+   -0.4863   -1.7154    0.0407 C   0  0  0

+    0.2020    1.8558    0.0240 O   0  0  0

+    1.7023   -0.0052    0.0033 C   0  0  0

+    0.8028   -2.2374    0.0227 C   0  0  0

+    2.8615    0.9052   -0.0142 C   0  0  0

+    1.8963   -1.3889    0.0013 C   0  0  0

+    0.9948   -3.6238    0.0262 N   0  0  0

+    2.6953    2.1029    0.1058 O   0  0  0

+    4.1056    0.4093   -0.1633 O   0  0  0

+   -3.3643    1.4762    0.0000 H   0  0  0

+   -1.3039   -2.3571    0.0000 H   0  0  0

+    0.0504    2.8840    0.0000 H   0  0  0

+    2.8592   -1.7800    0.0000 H   0  0  0

+    0.1745   -4.2620    0.0000 H   0  0  0

+    1.9576   -4.0151    0.0000 H   0  0  0

+    5.0710    0.0245    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  2  0

+  4  1  1  0

+  5  1  1  0

+  6  5  2  0

+  7  5  1  0

+  8  6  1  0

+  9  6  1  0

+ 10  7  2  0

+ 11  9  1  0

+ 12  9  2  0

+ 13 10  1  0

+ 14 11  2  0

+ 15 11  1  0

+ 10 12  1  0

+  4 16  1  0

+  7 17  1  0

+  8 18  1  0

+ 12 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+ 15 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2402-77-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+    0.0848    0.7252    0.0027 C   0  0  0

+    0.1846   -0.6563    0.0003 C   0  0  0

+    1.2445    1.4856    0.0028 C   0  0  0

+   -1.4713    1.4946   -0.0015 Cl  0  0  0

+    1.3644   -1.2468   -0.0020 N   0  0  0

+   -1.2585   -1.6214    0.0008 Cl  0  0  0

+    2.4654    0.8276    0.0004 C   0  0  0

+    2.4868   -0.5537   -0.0020 C   0  0  0

+    1.1998    2.5241    0.0000 H   0  0  0

+    3.3537    1.3673    0.0000 H   0  0  0

+    3.3985   -1.0530    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  7  8  2  0

+  3  9  1  0

+  7 10  1  0

+  8 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-37-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -2.0094    0.0616   -0.0746 S   0  0  0

+   -2.5217   -1.0761   -0.7546 O   0  0  0

+   -2.2278    1.4137   -0.4535 O   0  0  0

+   -2.5105   -0.0525    1.3580 O   0  0  0

+   -0.2604   -0.1491   -0.0392 C   0  0  0

+    0.5675    0.9577   -0.0368 C   0  0  0

+    0.2804   -1.4211   -0.0080 C   0  0  0

+    1.9447    0.7933   -0.0085 C   0  0  0

+    1.6523   -1.5928    0.0203 C   0  0  0

+    2.7851    1.9125   -0.0056 N   0  0  0

+    2.4889   -0.4889    0.0175 C   0  0  0

+    3.8384   -0.6563    0.0453 O   0  0  0

+   -3.5214   -0.2827    0.0000 H   0  0  0

+    0.1591    1.9107    0.0000 H   0  0  0

+   -0.3443   -2.2486    0.0000 H   0  0  0

+    2.0550   -2.5482    0.0000 H   0  0  0

+    3.8144    1.7879    0.0000 H   0  0  0

+    2.3784    2.8662    0.0000 H   0  0  0

+    4.8673   -0.7839    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  2  0

+  4  1  1  0

+  5  1  1  0

+  6  5  2  0

+  7  5  1  0

+  8  6  1  0

+  9  7  2  0

+ 10  8  1  0

+ 11  8  2  0

+ 12 11  1  0

+  9 11  1  0

+  4 13  1  0

+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 12 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+22224-92-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 41                          1 V2000

+    1.8334   -0.2048   -0.0347 P   0  0  0

+    1.0220    0.7052    1.0168 O   0  0  0

+    3.4866    0.0070    0.1988 N   0  0  0

+    1.4535   -1.7531    0.1905 O   0  0  0

+    1.4746    0.1957   -1.4135 O   0  0  0

+   -0.2970    0.5788    0.7103 C   0  0  0

+    3.7588    1.4388    0.0153 C   0  0  0

+    1.9258   -2.4650   -0.9550 C   0  0  0

+   -1.0394   -0.4570    1.2576 C   0  0  0

+   -0.9002    1.4893   -0.1452 C   0  0  0

+    4.3302    2.0194    1.3104 C   0  0  0

+    4.7710    1.6244   -1.1169 C   0  0  0

+    1.5949   -3.9511   -0.8039 C   0  0  0

+   -2.3789   -0.5863    0.9471 C   0  0  0

+   -2.2392    1.3620   -0.4570 C   0  0  0

+   -2.9825    0.3214    0.0863 C   0  0  0

+   -3.1855   -1.7116    1.5424 C   0  0  0

+   -4.6912    0.1572   -0.3113 S   0  0  0

+   -4.8922    1.5724   -1.4282 C   0  0  0

+    4.1678   -0.7166    0.0000 H   0  0  0

+    2.8785    1.9000    0.0000 H   0  0  0

+    2.8098   -2.9190    0.0000 H   0  0  0

+    2.5883   -1.7243    0.0000 H   0  0  0

+   -0.5434   -1.3181    0.0000 H   0  0  0

+   -0.4720    2.3861    0.0000 H   0  0  0

+    5.0385    1.3223    0.0000 H   0  0  0

+    5.0273    2.7277    0.0000 H   0  0  0

+    3.6219    2.7165    0.0000 H   0  0  0

+    4.9502    0.6469    0.0000 H   0  0  0

+    5.7485    1.8036    0.0000 H   0  0  0

+    4.5918    2.6019    0.0000 H   0  0  0

+    0.6249   -3.7351    0.0000 H   0  0  0

+    1.3789   -4.9211    0.0000 H   0  0  0

+    2.5649   -4.1671    0.0000 H   0  0  0

+   -2.7353    2.2231    0.0000 H   0  0  0

+   -3.9932   -1.1326    0.0000 H   0  0  0

+   -3.7645   -2.5193    0.0000 H   0  0  0

+   -2.3778   -2.2906    0.0000 H   0  0  0

+   -3.9083    1.7121    0.0000 H   0  0  0

+   -5.0319    2.5563    0.0000 H   0  0  0

+   -5.8761    1.4327    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  2  0

+  6 10  1  0

+  7 11  1  0

+  7 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  2  0

+ 14 16  2  0

+ 14 17  1  0

+ 16 18  1  0

+ 18 19  1  0

+ 15 16  1  0

+  3 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+ 13 34  1  0

+ 15 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+ 17 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+ 19 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+399-10-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.5322    1.2072   -0.0038 C   0  0  0

+   -0.6955    0.4125   -0.0034 C   0  0  0

+    0.4703    2.4231   -0.0002 O   0  0  0

+    1.8481    0.5343   -0.0024 C   0  0  0

+   -1.8979    1.0274    0.0010 C   0  0  0

+    3.0222    1.2908   -0.0029 C   0  0  0

+    1.9220   -0.8608    0.0051 C   0  0  0

+   -3.1329    0.2281    0.0015 C   0  0  0

+    4.2468    0.6579   -0.0016 C   0  0  0

+    3.1515   -1.4831    0.0063 C   0  0  0

+   -4.3802    0.8611    0.0060 C   0  0  0

+   -3.0660   -1.1694   -0.0084 C   0  0  0

+    4.3143   -0.7270    0.0000 C   0  0  0

+   -5.5331    0.1047    0.0064 C   0  0  0

+   -4.2279   -1.9114   -0.0079 C   0  0  0

+    5.5171   -1.3421    0.0012 F   0  0  0

+   -5.4585   -1.2772    0.0024 C   0  0  0

+   -0.6427   -0.6253    0.0000 H   0  0  0

+   -1.9507    2.0652    0.0000 H   0  0  0

+    2.9727    2.3287    0.0000 H   0  0  0

+    1.0515   -1.4282    0.0000 H   0  0  0

+    5.1209    1.2197    0.0000 H   0  0  0

+    3.2076   -2.5207    0.0000 H   0  0  0

+   -4.4378    1.8986    0.0000 H   0  0  0

+   -2.1430   -1.6468    0.0000 H   0  0  0

+   -6.4604    0.5735    0.0000 H   0  0  0

+   -4.1799   -2.9494    0.0000 H   0  0  0

+   -6.3308   -1.8418    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  2  0

+  6  4  2  0

+  7  4  1  0

+  8  5  1  0

+  9  6  1  0

+ 10  7  2  0

+ 11  8  2  0

+ 12  8  1  0

+ 13  9  2  0

+ 14 11  1  0

+ 15 12  2  0

+ 16 13  1  0

+ 17 14  2  0

+ 10 13  1  0

+ 15 17  1  0

+  2 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+619-24-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.8187    0.1750   -0.0033 C   0  0  0

+   -0.3411   -0.5714   -0.0029 C   0  0  0

+    0.7556    1.5574   -0.0010 C   0  0  0

+    2.1337   -0.5041   -0.0001 N   0  3  0

+   -1.5811    0.0710    0.0000 C   0  0  0

+   -0.4693    2.2003    0.0018 C   0  0  0

+    3.1588    0.1537   -0.0005 O   0  0  0

+    2.1908   -1.7208    0.0030 O   0  5  0

+   -1.6374    1.4660    0.0023 C   0  0  0

+   -2.7894   -0.6975    0.0000 C   0  0  0

+   -3.7479   -1.3072    0.0000 N   0  0  0

+   -0.2924   -1.6078    0.0000 H   0  0  0

+    1.6310    2.1143    0.0000 H   0  0  0

+   -0.5097    3.2370    0.0000 H   0  0  0

+   -2.5555    1.9494    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+ 10 11  3  0

+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+585-71-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.4363    1.0736   -0.1247 C   0  0  0

+   -1.8089   -0.3339   -0.1382 Br  0  0  0

+   -0.6373    1.9702    1.0986 C   0  0  0

+    0.9305    0.4417   -0.0653 C   0  0  0

+    2.0123    1.0792   -0.6429 C   0  0  0

+    1.1034   -0.7730    0.5720 C   0  0  0

+    3.2663    0.4995   -0.5884 C   0  0  0

+    2.3570   -1.3525    0.6266 C   0  0  0

+    3.4381   -0.7176    0.0437 C   0  0  0

+    0.2965    1.6651    0.0000 H   0  0  0

+    0.2816    2.1762    0.0000 H   0  0  0

+   -0.8433    2.8891    0.0000 H   0  0  0

+   -1.5562    1.7642    0.0000 H   0  0  0

+    1.9655    2.0198    0.0000 H   0  0  0

+    0.3478   -1.3351    0.0000 H   0  0  0

+    4.0222    1.0612    0.0000 H   0  0  0

+    2.4031   -2.2931    0.0000 H   0  0  0

+    4.2862   -1.1270    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  6  2  0

+  9  7  2  0

+  8  9  1  0

+  1 10  1  0

+  3 11  1  0

+  3 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+103-76-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+    0.1962    0.1569    0.0004 N   0  0  0

+   -0.4558   -1.0033   -0.6195 C   0  0  0

+   -0.7378    1.2835   -0.1166 C   0  0  0

+    1.3591    0.4841   -0.8353 C   0  0  0

+   -1.7489   -1.3274    0.1295 C   0  0  0

+   -2.0309    0.9594    0.6324 C   0  0  0

+    2.6062    0.5894    0.0448 C   0  0  0

+   -2.6828   -0.2008    0.0125 N   0  0  0

+    2.9340   -0.7014    0.5628 O   0  0  0

+   -0.4627   -2.0021    0.0000 H   0  0  0

+    0.5096   -1.2596    0.0000 H   0  0  0

+    0.1172    1.7999    0.0000 H   0  0  0

+   -1.1217    2.2056    0.0000 H   0  0  0

+    1.7259    1.4131    0.0000 H   0  0  0

+    0.6896    1.2254    0.0000 H   0  0  0

+   -2.6039   -1.8438    0.0000 H   0  0  0

+   -1.3651   -2.2495    0.0000 H   0  0  0

+   -2.0240    1.9582    0.0000 H   0  0  0

+   -2.9963    1.2156    0.0000 H   0  0  0

+    3.5863    0.7818    0.0000 H   0  0  0

+    2.4678    1.5786    0.0000 H   0  0  0

+   -3.6776   -0.2907    0.0000 H   0  0  0

+    3.1799   -1.6695    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78967-07-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 44                          1 V2000

+    0.7913    0.9411    0.4299 C   0  0  0

+   -0.4368    1.7459    0.2869 C   0  0  0

+    1.7673    1.8882    0.5485 C   0  0  0

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+   -1.8242    1.2501    0.1209 C   0  0  0

+   -0.0381    2.9933    0.3380 N   0  0  0

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+    0.6268   -1.2525    1.6029 C   0  0  0

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+    1.3178   -4.6469    0.4946 O   0  0  0

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+    1.7752   -5.0337   -0.8028 C   0  0  0

+   -5.6215   -1.2566   -1.2186 C   0  0  0

+    2.6315    0.8741    0.0000 H   0  0  0

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+   -3.4709   -1.2876    0.0000 H   0  0  0

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+   -6.6020   -1.3141    0.0000 H   0  0  0

+   -5.5640   -2.2371    0.0000 H   0  0  0

+   -4.6410   -1.1991    0.0000 H   0  0  0

+  1  2  1  0

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+ 25 40  1  0

+ 25 41  1  0

+ 25 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+112022-08-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 43                          1 V2000

+   -0.9538    0.5879    0.1524 C   0  0  0

+   -1.9630    1.5453   -0.0154 C   0  0  0

+    0.3867    1.0170    0.0335 C   0  0  0

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+    1.2378   -1.1232    0.4135 O   0  0  0

+   -2.5513   -2.5630    0.0490 C   0  0  0

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+    6.1945   -1.6954   -0.9295 C   0  0  0

+    7.5457   -0.0170    0.0263 C   0  0  0

+   -2.4147    3.5845    0.0000 H   0  0  0

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+    4.6081    1.0496    0.0000 H   0  0  0

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+  1  2  2  0

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+ 23 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13674-87-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 34                          1 V2000

+    0.0113   -0.5383   -0.7608 P   0  0  0

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+ 13 32  1  0

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+ 14 34  1  0

+ 14 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107210-39-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 70 72                          1 V2000

+    0.4760    0.6800   -0.5135 C   0  0  0

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+ 36 69  1  0

+ 36 70  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142713-64-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+   -3.3702    0.0751   -0.5310 C   0  0  0

+   -3.8361    0.4369    0.7298 C   0  0  0

+   -2.2060   -0.6662   -0.6493 C   0  0  0

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+   -5.7860    1.6799    0.0000 H   0  0  0

+   -3.8938   -0.8503    0.0000 H   0  0  0

+   -2.5579   -0.6258    0.0000 H   0  0  0

+   -2.7824    0.7101    0.0000 H   0  0  0

+   -1.4203    0.0973    0.0000 H   0  0  0

+   -0.8444   -2.5969    0.0000 H   0  0  0

+    0.4307   -2.5323    0.0000 H   0  0  0

+    0.7675    0.0022    0.0000 H   0  0  0

+    4.0054    0.1622    0.0000 H   0  0  0

+    3.7445   -1.6653    0.0000 H   0  0  0

+    4.9573   -1.0617    0.0000 H   0  0  0

+    4.3537    0.1511    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 12 14  2  0

+ 13 15  1  0

+ 13 16  1  0

+  7  9  2  0

+  3 17  1  0

+  5 18  1  0

+  6 19  1  0

+  8 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2277-92-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    1.7074    0.0804   -0.2832 C   0  0  0

+    0.2625   -0.0869   -0.5246 C   0  0  0

+    2.3078    1.3364   -0.4430 C   0  0  0

+    2.4855   -1.0124    0.1123 C   0  0  0

+   -0.6135    0.0824    0.4855 N   0  0  0

+   -0.1387   -0.3775   -1.6353 O   0  0  0

+    3.6684    1.4829   -0.2133 C   0  0  0

+    1.5617    2.4052   -0.8205 O   0  0  0

+    3.8378   -0.8486    0.3366 C   0  0  0

+    1.7521   -2.5720    0.3213 Cl  0  0  0

+   -1.9904    0.0511    0.2309 C   0  0  0

+    4.4276    0.3945    0.1719 C   0  0  0

+    4.4180    3.0364   -0.4096 Cl  0  0  0

+    4.8033   -2.2053    0.8275 Cl  0  0  0

+   -2.8950    0.3554    1.2456 C   0  0  0

+   -2.4563   -0.2774   -1.0337 C   0  0  0

+   -4.2566    0.3235    0.9884 C   0  0  0

+   -2.4432    0.6828    2.4861 O   0  0  0

+   -3.8166   -0.3073   -1.2833 C   0  0  0

+   -4.7148   -0.0101   -0.2740 C   0  0  0

+   -5.3872    0.7016    2.2503 Cl  0  0  0

+   -4.3978   -0.7186   -2.8666 Cl  0  0  0

+   -0.5290    1.0850    0.0000 H   0  0  0

+    0.9858    3.2302    0.0000 H   0  0  0

+    5.4303    0.4779    0.0000 H   0  0  0

+   -2.1417   -1.2331    0.0000 H   0  0  0

+   -1.6285    1.2732    0.0000 H   0  0  0

+   -5.7089   -0.1653    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  7 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 11 16  2  0

+ 15 17  2  0

+ 15 18  1  0

+ 16 19  1  0

+ 17 20  1  0

+ 17 21  1  0

+ 19 22  1  0

+  9 12  1  0

+ 19 20  2  0

+  5 23  1  0

+  8 24  1  0

+ 12 25  1  0

+ 16 26  1  0

+ 18 27  1  0

+ 20 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7473-93-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    0.6511   -0.3320   -0.0020 C   0  0  0

+   -0.6088    0.1551    0.0028 C   0  0  0

+    1.7964    0.5910   -0.0140 C   0  0  0

+   -1.7473   -0.7624    0.0147 C   0  0  0

+    3.1027    0.0906   -0.0190 C   0  0  0

+    1.5850    1.9741   -0.0263 C   0  0  0

+   -1.5596   -1.9651    0.0204 O   0  0  0

+   -3.1269   -0.2291    0.0199 C   0  0  0

+    3.3376   -1.3708   -0.0127 N   0  3  0

+    4.1709    0.9625   -0.0302 C   0  0  0

+    2.6636    2.8324   -0.0375 C   0  0  0

+   -4.2160   -1.1022    0.0313 C   0  0  0

+   -3.3455    1.1500    0.0193 C   0  0  0

+    4.1407   -1.8552    0.7644 O   0  0  0

+    2.7277   -2.0890   -0.7846 O   0  5  0

+    3.9533    2.3293   -0.0366 C   0  0  0

+   -5.5002   -0.5981    0.0366 C   0  0  0

+   -4.6345    1.6407    0.0246 C   0  0  0

+   -5.7099    0.7695    0.0306 C   0  0  0

+    0.8110   -1.3576    0.0000 H   0  0  0

+   -0.7687    1.1807    0.0000 H   0  0  0

+    0.6186    2.3528    0.0000 H   0  0  0

+    5.1408    0.5928    0.0000 H   0  0  0

+    2.5084    3.8587    0.0000 H   0  0  0

+   -4.0600   -2.1284    0.0000 H   0  0  0

+   -2.5398    1.8044    0.0000 H   0  0  0

+    4.7615    2.9807    0.0000 H   0  0  0

+   -6.3109   -1.2463    0.0000 H   0  0  0

+   -4.7984    2.6657    0.0000 H   0  0  0

+   -6.6781    1.1438    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  2  0

+  8  4  1  0

+  9  5  1  0

+ 10  5  1  0

+ 11  6  2  0

+ 12  8  2  0

+ 13  8  1  0

+ 14  9  2  0

+ 15  9  1  0

+ 16 10  2  0

+ 17 12  1  0

+ 18 13  2  0

+ 19 17  2  0

+ 11 16  1  0

+ 18 19  1  0

+  1 20  1  0

+  2 21  1  0

+  6 22  1  0

+ 10 23  1  0

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+ 12 25  1  0

+ 13 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+51940-44-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 41                          1 V2000

+    0.3191    0.5024    0.0570 C   0  0  0

+    0.7317   -0.8442    0.1201 C   0  0  0

+    1.2445    1.5025   -0.0936 N   0  0  0

+   -0.9784    0.7712    0.1522 N   0  0  0

+    2.1660   -1.1516    0.0218 C   0  0  0

+   -0.2305   -1.8430    0.2741 C   0  0  0

+    2.5620    1.2640   -0.1876 C   0  0  0

+    0.7759    2.8891   -0.1550 C   0  0  0

+   -1.8575   -0.2077    0.3028 C   0  0  0

+    3.0855   -0.0105   -0.1384 C   0  0  0

+    2.5763   -2.2980    0.0710 O   0  0  0

+   -1.5007   -1.4862    0.3555 N   0  0  0

+    0.7335    3.4761    1.2573 C   0  0  0

+   -3.1966    0.1119    0.3985 N   0  0  0

+    4.5352   -0.2279   -0.2450 C   0  0  0

+   -3.9223   -1.1544    0.5566 C   0  0  0

+   -3.5910    0.6698   -0.9009 C   0  0  0

+    5.0345   -1.4791   -0.1965 O   0  0  0

+    5.2840    0.7206   -0.3769 O   0  0  0

+   -5.4281   -0.8888    0.5469 C   0  0  0

+   -5.0969    0.9355   -0.9106 C   0  0  0

+   -5.8226   -0.3309   -0.7525 N   0  0  0

+    0.0386   -2.8343    0.0000 H   0  0  0

+    3.2080    2.0627    0.0000 H   0  0  0

+   -0.1830    3.2576    0.0000 H   0  0  0

+    0.0348    2.1778    0.0000 H   0  0  0

+    1.7581    3.5501    0.0000 H   0  0  0

+    0.6595    4.5007    0.0000 H   0  0  0

+   -0.2911    3.4021    0.0000 H   0  0  0

+   -4.2159   -2.1388    0.0000 H   0  0  0

+   -2.9782   -1.5593    0.0000 H   0  0  0

+   -2.6268    1.0240    0.0000 H   0  0  0

+   -3.6820    1.6930    0.0000 H   0  0  0

+    5.4152   -2.4332    0.0000 H   0  0  0

+   -6.3923   -1.2431    0.0000 H   0  0  0

+   -5.3370   -1.9120    0.0000 H   0  0  0

+   -4.8033    1.9199    0.0000 H   0  0  0

+   -6.0410    1.3404    0.0000 H   0  0  0

+   -6.8487   -0.3797    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 14 16  1  0

+ 14 17  1  0

+ 15 18  1  0

+ 15 19  2  0

+ 16 20  1  0

+ 17 21  1  0

+ 20 22  1  0

+  7 10  2  0

+  9 12  2  0

+ 21 22  1  0

+  6 23  1  0

+  7 24  1  0

+  8 25  1  0

+  8 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+ 13 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 22 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+532-32-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+   -1.9114    0.0615   -0.0275 C   0  0  0

+   -2.7591   -0.9348    0.4742 C   0  0  0

+   -0.6725   -0.2956   -0.5767 C   0  0  0

+   -2.3207    1.4687    0.0161 C   0  0  0

+   -2.3685   -2.2557    0.4238 C   0  0  0

+   -0.2986   -1.6211   -0.6187 C   0  0  0

+   -1.5083    2.4167   -0.4640 O   0  0  0

+   -3.5066    1.8046    0.5362 O   0  0  0

+   -1.1428   -2.5991   -0.1204 C   0  0  0

+    9.4839    0.2885    0.1740 Na  0  3  0

+   -3.7070   -0.7340    0.0000 H   0  0  0

+    0.0146    0.3876    0.0000 H   0  0  0

+   -3.0487   -2.9458    0.0000 H   0  0  0

+    0.6473   -1.8312    0.0000 H   0  0  0

+   -0.8632   -3.5268    0.0000 H   0  0  0

+   -4.4389    2.0687    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6  9  1  0

+  2 11  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  9 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2255-17-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+   -0.1976    0.3959    0.8090 C   0  0  0

+   -1.5032    0.6382    1.0981 O   0  0  0

+    0.5113    1.2773    0.0060 C   0  0  0

+    0.4302   -0.7305    1.3212 C   0  0  0

+   -2.3746   -0.0736   -0.0535 P   0  0  0

+    1.8386    1.0287   -0.2865 C   0  0  0

+    1.7572   -0.9745    1.0259 C   0  0  0

+   -2.1432   -1.6658    0.0052 O   0  0  0

+   -3.9347    0.2508    0.1763 O   0  0  0

+   -1.9542    0.4375   -1.3773 O   0  0  0

+    2.4600   -0.0975    0.2201 C   0  0  0

+    2.6093    1.9858   -1.1588 C   0  0  0

+   -2.9322   -2.2367   -1.0406 C   0  0  0

+   -4.0795    1.6695    0.0841 C   0  0  0

+    3.8817   -0.3619   -0.0956 N   0  3  0

+    4.1838   -1.3135   -0.7932 O   0  0  0

+    4.7494    0.3722    0.3422 O   0  5  0

+    0.1768    2.1821    0.0000 H   0  0  0

+   -0.1320   -1.5145    0.0000 H   0  0  0

+    2.0940   -1.8785    0.0000 H   0  0  0

+    3.3607    1.3808    0.0000 H   0  0  0

+    3.2143    2.7372    0.0000 H   0  0  0

+    1.8579    2.5908    0.0000 H   0  0  0

+   -3.4977   -1.4551    0.0000 H   0  0  0

+   -3.7138   -2.8022    0.0000 H   0  0  0

+   -2.3667   -3.0183    0.0000 H   0  0  0

+   -3.1198    1.7675    0.0000 H   0  0  0

+   -4.1775    2.6292    0.0000 H   0  0  0

+   -5.0392    1.5715    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  1  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 15 16  2  0

+ 15 17  1  0

+  7 11  1  0

+  3 18  1  0

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+  7 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1212-29-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 41                          1 V2000

+    2.4267    0.2113   -0.2117 C   0  0  0

+    1.1628    0.9438   -0.1015 N   0  0  0

+    3.4263    1.0381   -1.0230 C   0  0  0

+    2.9921   -0.0435    1.1870 C   0  0  0

+    0.0000    0.2699    0.0000 C   0  0  0

+    4.7463    0.2731   -1.1381 C   0  0  0

+    4.3121   -0.8085    1.0719 C   0  0  0

+   -1.1628    0.9438    0.1013 N   0  0  0

+    0.0000   -1.4421    0.0002 S   0  0  0

+    5.3116    0.0183    0.2606 C   0  0  0

+   -2.4267    0.2113    0.2117 C   0  0  0

+   -3.4263    1.0383    1.0228 C   0  0  0

+   -2.9921   -0.0437   -1.1870 C   0  0  0

+   -4.7463    0.2733    1.1380 C   0  0  0

+   -4.3121   -0.8087   -1.0717 C   0  0  0

+   -5.3116    0.0183   -0.2606 C   0  0  0

+    1.9663   -0.6854    0.0000 H   0  0  0

+    1.1628    1.9518    0.0000 H   0  0  0

+    4.0310    1.8445    0.0000 H   0  0  0

+    2.6968    1.7337    0.0000 H   0  0  0

+    3.8483    0.4884    0.0000 H   0  0  0

+    2.9254    0.9623    0.0000 H   0  0  0

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+    4.8130   -0.7327    0.0000 H   0  0  0

+    3.7074   -1.6149    0.0000 H   0  0  0

+    5.0416   -1.5040    0.0000 H   0  0  0

+   -1.1628    1.9518    0.0000 H   0  0  0

+    6.0643   -0.6521    0.0000 H   0  0  0

+    5.8602    0.8639    0.0000 H   0  0  0

+   -1.9662   -0.6853    0.0000 H   0  0  0

+   -2.6967    1.7338    0.0000 H   0  0  0

+   -4.0310    1.8448    0.0000 H   0  0  0

+   -2.9256    0.9621    0.0000 H   0  0  0

+   -3.8484    0.4881    0.0000 H   0  0  0

+   -4.8128   -0.7325    0.0000 H   0  0  0

+   -3.8900   -0.2585    0.0000 H   0  0  0

+   -5.0417   -1.5042    0.0000 H   0  0  0

+   -3.7074   -1.6152    0.0000 H   0  0  0

+   -5.8604    0.8638    0.0000 H   0  0  0

+   -6.0643   -0.6521    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 11 12  1  0

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+  7 10  1  0

+ 15 16  1  0

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+  4 22  1  0

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+ 13 33  1  0

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+ 14 35  1  0

+ 14 36  1  0

+ 15 37  1  0

+ 15 38  1  0

+ 16 39  1  0

+ 16 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+159092-73-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.1728    0.5051   -0.0052 C   0  0  0

+    0.2009   -0.8579   -0.0023 C   0  0  0

+    0.8809    1.5241   -0.0178 C   0  0  0

+   -1.5245    0.8528    0.0096 C   0  0  0

+    1.5701   -1.2126   -0.0110 C   0  0  0

+   -0.7993   -1.8400    0.0098 C   0  0  0

+    2.2303    1.1051   -0.0265 C   0  0  0

+    0.5786    2.8871   -0.0218 C   0  0  0

+   -2.4753   -0.1280    0.0269 C   0  0  0

+    2.5391   -0.2752   -0.0221 C   0  0  0

+    1.9473   -2.6440   -0.0073 N   0  3  0

+   -2.1123   -1.4693    0.0185 C   0  0  0

+    3.2455    2.0721   -0.0386 C   0  0  0

+    1.5903    3.8044   -0.0341 C   0  0  0

+   -3.9084    0.2422    0.0426 N   0  3  0

+    2.7906   -3.0495    0.7724 O   0  0  0

+    1.4145   -3.4162   -0.7840 O   0  5  0

+    2.9190    3.3965   -0.0417 C   0  0  0

+   -4.7618   -0.6267    0.0579 O   0  0  0

+   -4.2343    1.4158    0.0401 O   0  5  0

+   -1.8077    1.8583    0.0000 H   0  0  0

+   -0.5403   -2.8520    0.0000 H   0  0  0

+   -0.4168    3.2038    0.0000 H   0  0  0

+    3.5398   -0.5748    0.0000 H   0  0  0

+   -2.8549   -2.2039    0.0000 H   0  0  0

+    4.2483    1.7794    0.0000 H   0  0  0

+    1.3630    4.8240    0.0000 H   0  0  0

+    3.6781    4.1141    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 11 16  2  0

+ 11 17  1  0

+ 13 18  2  0

+ 15 19  2  0

+ 15 20  1  0

+  7 10  1  0

+  9 12  2  0

+ 14 18  1  0

+  4 21  1  0

+  6 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102-96-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.9917    0.2591   -0.0009 C   0  0  0

+   -0.4510    0.5810    0.0001 C   0  0  0

+    1.9381    1.2841    0.0004 C   0  0  0

+    1.4128   -1.0714    0.0028 C   0  0  0

+   -1.3479   -0.3952   -0.0012 C   0  0  0

+    3.2835    0.9769   -0.0005 C   0  0  0

+    2.7607   -1.3651    0.0019 C   0  0  0

+   -2.7927   -0.0728   -0.0003 N   0  3  0

+    3.6943   -0.3438   -0.0027 C   0  0  0

+   -3.1574    1.0893    0.0016 O   0  0  0

+   -3.6167   -0.9697   -0.0014 O   0  5  0

+   -0.7616    1.5707    0.0000 H   0  0  0

+    1.6312    2.2750    0.0000 H   0  0  0

+    0.7138   -1.8379    0.0000 H   0  0  0

+   -1.0373   -1.3849    0.0000 H   0  0  0

+    3.9882    1.7381    0.0000 H   0  0  0

+    3.0750   -2.3537    0.0000 H   0  0  0

+    4.7067   -0.5697    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  2  0

+  8 11  1  0

+  7  9  1  0

+  2 12  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1689-84-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    0.0000   -2.1793   -0.0036 C   0  0  0

+   -1.2093   -1.4785   -0.0026 C   0  0  0

+    1.2091   -1.4788   -0.0029 C   0  0  0

+   -0.0001   -3.6113    0.0005 C   0  0  0

+   -1.2050   -0.1004   -0.0009 C   0  0  0

+    1.2049   -0.1004   -0.0012 C   0  0  0

+   -0.0001   -4.7473    0.0039 N   0  0  0

+    0.0002    0.5928   -0.0006 C   0  0  0

+   -2.8404    0.8489    0.0004 Br  0  0  0

+    2.8404    0.8488    0.0005 Br  0  0  0

+    0.0002    1.9507    0.0006 O   0  0  0

+   -2.1136   -1.9977    0.0000 H   0  0  0

+    2.1133   -1.9981    0.0000 H   0  0  0

+    0.0002    2.9935    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  3  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  8 11  1  0

+  6  8  2  0

+  2 12  1  0

+  3 13  1  0

+ 11 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+35142-06-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 40                          1 V2000

+    0.0327    0.6271    0.0584 C   0  0  0

+   -0.7343   -0.5560    0.0913 C   0  0  0

+    1.4936    0.5180    0.0088 C   0  0  0

+   -0.6030    1.8762    0.0675 C   0  0  0

+   -2.1466   -0.4628    0.1406 C   0  0  0

+   -0.0927   -1.8113    0.0744 C   0  0  0

+    2.0775   -0.7685   -0.0065 C   0  0  0

+    2.3081    1.6517   -0.0228 C   0  0  0

+   -1.9912    1.9476    0.1098 C   0  0  0

+   -0.1001    3.1427    0.0413 O   0  0  0

+   -2.7538    0.7898    0.1542 C   0  0  0

+   -2.9670   -1.6824    0.1768 C   0  0  0

+    1.2536   -1.9145    0.0274 C   0  0  0

+    3.4792   -0.8842   -0.0551 C   0  0  0

+    3.6663    1.5145   -0.0691 C   0  0  0

+   -2.3593    3.2639    0.1093 O   0  0  0

+   -1.2004    3.9860   -0.3466 C   0  0  0

+   -3.9432   -1.8654   -0.7349 O   0  0  0

+   -2.7652   -2.5257    1.0288 O   0  0  0

+    4.2545    0.2564   -0.0858 C   0  0  0

+    4.0643   -2.1095   -0.0713 O   0  0  0

+   -4.7534   -3.0698   -0.6992 C   0  0  0

+    5.4758   -1.8926   -0.1214 C   0  0  0

+   -0.6709   -2.6797    0.0000 H   0  0  0

+    1.8793    2.6028    0.0000 H   0  0  0

+   -3.7948    0.8581    0.0000 H   0  0  0

+    1.6937   -2.8604    0.0000 H   0  0  0

+    4.2700    2.3654    0.0000 H   0  0  0

+   -0.4713    4.7322    0.0000 H   0  0  0

+   -1.8540    4.7991    0.0000 H   0  0  0

+    5.2944    0.1732    0.0000 H   0  0  0

+   -5.6190   -2.4875    0.0000 H   0  0  0

+   -5.3357   -3.9354    0.0000 H   0  0  0

+   -3.8878   -3.6521    0.0000 H   0  0  0

+    5.6343   -2.9238    0.0000 H   0  0  0

+    6.5070   -1.7341    0.0000 H   0  0  0

+    5.3173   -0.8614    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  2  0

+  7 14  1  0

+  8 15  2  0

+  9 16  1  0

+ 10 17  1  0

+ 12 18  1  0

+ 12 19  2  0

+ 14 20  2  0

+ 14 21  1  0

+ 18 22  1  0

+ 21 23  1  0

+  7 13  1  0

+  9 11  1  0

+ 15 20  1  0

+ 16 17  1  0

+  6 24  1  0

+  8 25  1  0

+ 11 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 20 31  1  0

+ 22 32  1  0

+ 22 33  1  0

+ 22 34  1  0

+ 23 35  1  0

+ 23 36  1  0

+ 23 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+148193-32-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.8257    0.5023    0.0015 C   0  0  0

+    0.2054   -0.7683    0.0003 C   0  0  0

+    2.2774    0.4204    0.0012 C   0  0  0

+   -0.0267    1.6286   -0.0026 C   0  0  0

+   -1.1662   -0.9103    0.0004 C   0  0  0

+    1.5854   -1.8802   -0.0011 S   0  0  0

+    2.8596   -0.7425   -0.0001 N   0  0  0

+    3.0237    1.5559    0.0018 O   0  0  0

+   -1.3772    1.4682   -0.0075 C   0  0  0

+   -1.9596    0.2064    0.0017 C   0  0  0

+    4.3937    1.1496    0.0013 C   0  0  0

+   -3.4334    0.0694    0.0013 N   0  3  0

+   -4.1374    1.0633    0.0024 O   0  0  0

+   -3.9421   -1.0373   -0.0002 O   0  5  0

+    0.3815    2.5877    0.0000 H   0  0  0

+   -1.5959   -1.8599    0.0000 H   0  0  0

+   -1.9898    2.3114    0.0000 H   0  0  0

+    4.0973    0.1503    0.0000 H   0  0  0

+    5.3930    0.8532    0.0000 H   0  0  0

+    4.6901    2.1489    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  8 11  1  0

+ 10 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+  6  7  1  0

+  9 10  1  0

+  4 15  1  0

+  5 16  1  0

+  9 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+84987-77-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    1.8255    0.4351   -0.1049 C   0  0  0

+    0.4929   -0.0333   -0.6302 C   0  0  0

+    2.7242   -0.4412    0.2801 C   0  0  0

+    2.1750    2.1332   -0.0156 Cl  0  0  0

+   -0.5445    0.3926    0.2555 O   0  0  0

+    2.4468   -2.1364    0.0289 Cl  0  0  0

+   -1.7763   -0.0795   -0.2940 C   0  0  0

+   -2.9344    0.3449    0.6113 C   0  0  0

+   -4.4886   -0.2506   -0.0820 Cl  0  0  0

+   -0.1437   -0.8358    0.0000 H   0  0  0

+    1.0873   -0.8676    0.0000 H   0  0  0

+    3.6973   -0.1210    0.0000 H   0  0  0

+   -2.3846   -0.9037    0.0000 H   0  0  0

+   -1.1559   -0.8947    0.0000 H   0  0  0

+   -2.3261    1.1691    0.0000 H   0  0  0

+   -3.5547    1.1601    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  7  8  1  0

+  8  9  1  0

+  2 10  1  0

+  2 11  1  0

+  3 12  1  0

+  7 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2154-68-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+    1.3363   -0.4166   -0.5907 N   0  0  0

+   -0.0255   -0.8883   -0.2793 C   0  0  0

+    1.5567    0.8731    0.0976 C   0  0  0

+    2.2616   -1.3773    0.0101 O   0  0  0

+   -0.6822    0.1757    0.6252 C   0  0  0

+   -0.8311   -1.0423   -1.5710 C   0  0  0

+    0.0432   -2.2273    0.4576 C   0  0  0

+    0.1371    1.4552    0.3113 C   0  0  0

+    2.2479    0.6471    1.4438 C   0  0  0

+    2.3898    1.8096   -0.7797 C   0  0  0

+   -2.1142    0.3798    0.2025 C   0  0  0

+   -3.0961   -0.3117    0.8020 O   0  0  0

+   -2.3785    1.1660   -0.6761 O   0  0  0

+    2.9423   -2.0841    0.0000 H   0  0  0

+   -1.2197   -0.6453    0.0000 H   0  0  0

+   -1.0154   -0.0785    0.0000 H   0  0  0

+   -1.7949   -1.2266    0.0000 H   0  0  0

+   -0.6468   -2.0061    0.0000 H   0  0  0

+   -0.9368   -2.2776    0.0000 H   0  0  0

+    0.0935   -3.2073    0.0000 H   0  0  0

+    1.0232   -2.1770    0.0000 H   0  0  0

+    0.5633    2.3391    0.0000 H   0  0  0

+   -0.7196    1.9337    0.0000 H   0  0  0

+    1.9429   -0.2856    0.0000 H   0  0  0

+    3.1806    0.3421    0.0000 H   0  0  0

+    2.5529    1.5798    0.0000 H   0  0  0

+    3.1230    1.1574    0.0000 H   0  0  0

+    3.0420    2.5428    0.0000 H   0  0  0

+    1.6566    2.4618    0.0000 H   0  0  0

+   -3.8984   -0.8767    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  5 11  1  0

+ 11 12  1  0

+ 11 13  2  0

+  5  8  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  9 24  1  0

+  9 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 12 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+81-49-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.2481    1.0455    0.1520 C   0  0  0

+    0.5857   -0.3234    0.1223 C   0  0  0

+    1.3130    2.0588    0.2542 C   0  0  0

+   -1.0947    1.4284    0.0785 C   0  0  0

+    2.0051   -0.7275    0.1935 C   0  0  0

+   -0.4183   -1.2802    0.0258 C   0  0  0

+    2.7175    1.6577    0.0177 C   0  0  0

+    1.0407    3.2114    0.5292 O   0  0  0

+   -2.0869    0.4492   -0.0238 C   0  0  0

+   -1.4397    2.7708    0.1063 N   0  0  0

+    3.0565    0.2925   -0.0118 C   0  0  0

+    2.3050   -1.8837    0.4183 O   0  0  0

+   -1.7484   -0.8868   -0.0415 C   0  0  0

+    0.0273   -3.1175   -0.0144 Br  0  0  0

+    3.7048    2.6178   -0.1761 C   0  0  0

+   -3.9049    0.9599   -0.1242 Br  0  0  0

+    4.3766   -0.0860   -0.2339 C   0  0  0

+    5.0133    2.2243   -0.3965 C   0  0  0

+    5.3469    0.8823   -0.4244 C   0  0  0

+   -0.6966    3.4988    0.0000 H   0  0  0

+   -2.4417    3.0503    0.0000 H   0  0  0

+   -2.4984   -1.6078    0.0000 H   0  0  0

+    3.4579    3.6284    0.0000 H   0  0  0

+    4.6366   -1.0933    0.0000 H   0  0  0

+    5.7665    2.9419    0.0000 H   0  0  0

+    6.3491    0.6034    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+ 11 17  1  0

+ 15 18  2  0

+ 17 19  2  0

+  7 11  2  0

+  9 13  2  0

+ 18 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 13 22  1  0

+ 15 23  1  0

+ 17 24  1  0

+ 18 25  1  0

+ 19 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+700-00-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -2.5239   -1.4542    0.0007 N   0  0  0

+   -1.6317   -0.3962    0.0016 C   0  0  0

+   -0.2453   -0.6250    0.0006 C   0  0  0

+   -2.0662    0.8598   -0.0021 N   0  0  0

+    0.6109    0.4893    0.0011 C   0  0  0

+    0.5380   -1.7303   -0.0008 N   0  0  0

+   -1.2224    1.8754   -0.0018 C   0  0  0

+    1.8871   -0.0145   -0.0001 N   0  0  0

+    0.0835    1.7090    0.0021 N   0  0  0

+    1.7897   -1.3742   -0.0012 C   0  0  0

+    3.1270    0.7658   -0.0001 C   0  0  0

+   -3.5272   -1.2748    0.0000 H   0  0  0

+   -2.1777   -2.4128    0.0000 H   0  0  0

+   -1.5961    2.8236    0.0000 H   0  0  0

+    2.5806   -2.0171    0.0000 H   0  0  0

+    3.6699   -0.0968    0.0000 H   0  0  0

+    3.9896    1.3087    0.0000 H   0  0  0

+    2.5841    1.6284    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  2  0

+  8  5  1  0

+  9  5  2  0

+ 10  6  2  0

+ 11  8  1  0

+  7  9  1  0

+  8 10  1  0

+  1 12  1  0

+  1 13  1  0

+  7 14  1  0

+ 10 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+933-78-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.9278   -0.4517    0.0022 C   0  0  0

+   -0.0498   -1.5266    0.0019 C   0  0  0

+   -0.4360    0.8417    0.0012 C   0  0  0

+   -2.6414   -0.7296   -0.0035 Cl  0  0  0

+    1.3189   -1.3016    0.0006 C   0  0  0

+   -0.5305   -2.7980    0.0033 O   0  0  0

+    0.9296    1.0631   -0.0005 C   0  0  0

+   -1.5331    2.1870    0.0016 Cl  0  0  0

+    1.8061   -0.0077   -0.0003 C   0  0  0

+    3.5192    0.2739   -0.0013 Cl  0  0  0

+    1.9777   -2.1051    0.0000 H   0  0  0

+   -0.8980   -3.7699    0.0000 H   0  0  0

+    1.2976    2.0348    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  2  0

+  9 10  1  0

+  7  9  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+14692-41-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+    0.5899   -0.6387   -0.0010 C   0  0  0

+   -0.8569   -0.4449   -0.0007 C   0  0  0

+    1.4165    0.4898   -0.0005 C   0  0  0

+    1.3896   -1.7211    0.0036 N   0  0  0

+   -1.3728    0.8733    0.0001 C   0  0  0

+   -1.7453   -1.5280   -0.0016 C   0  0  0

+    0.8602    1.7719    0.0007 C   0  0  0

+    2.7105    0.0111   -0.0010 N   0  0  0

+    2.6374   -1.3455    0.0006 C   0  0  0

+   -0.4821    1.9647    0.0006 C   0  0  0

+   -2.6953    1.0658    0.0009 N   0  0  0

+   -3.0880   -1.2625   -0.0017 C   0  0  0

+    3.9348    0.8157   -0.0014 C   0  0  0

+   -3.5324    0.0558    0.0009 C   0  0  0

+   -1.3946   -2.5061    0.0000 H   0  0  0

+    1.4907    2.5978    0.0000 H   0  0  0

+    3.4544   -1.9876    0.0000 H   0  0  0

+   -0.8596    2.9328    0.0000 H   0  0  0

+   -3.7735   -2.0434    0.0000 H   0  0  0

+    4.5055   -0.0527    0.0000 H   0  0  0

+    4.8032    1.3864    0.0000 H   0  0  0

+    3.3641    1.6841    0.0000 H   0  0  0

+   -4.5540    0.2454    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 12 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96563-07-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    0.5439   -0.3531   -0.0353 C   0  0  0

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+   -3.6901   -0.5683   -0.0529 C   0  0  0

+    1.4729   -2.2424    0.0000 H   0  0  0

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+ 14 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67392-87-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 63                          1 V2000

+    3.0801    0.0202    0.2618 C   0  0  2

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+    3.1681    1.5561    0.3923 C   0  0  2

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+ 25 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110417-88-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+123125                          1 V2000

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+ 55123  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+19331-27-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+   -0.0772    0.9076    0.0035 C   0  0  0

+   -0.7884   -0.3150    0.0016 C   0  0  0

+    1.3008    0.9497    0.0031 C   0  0  0

+   -1.3740    2.1155   -0.0009 S   0  0  0

+   -2.2275   -0.1284    0.0025 C   0  0  0

+   -0.0191   -1.5006   -0.0008 C   0  0  0

+    2.0112   -0.2215    0.0007 C   0  0  0

+   -2.7256    1.0706   -0.0049 N   0  0  0

+   -3.2823   -1.5073    0.0005 Cl  0  0  0

+    1.3392   -1.4380   -0.0013 C   0  0  0

+    3.4911   -0.1915   -0.0004 N   0  3  0

+    4.1213   -1.2337   -0.0025 O   0  0  0

+    4.0786    0.8755    0.0009 O   0  5  0

+    1.8025    1.8734    0.0000 H   0  0  0

+   -0.4994   -2.4356    0.0000 H   0  0  0

+    1.8941   -2.3308    0.0000 H   0  0  0

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+  5  8  2  0

+  7 10  1  0

+  3 14  1  0

+  6 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-45-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+   -1.6996   -0.1906    0.0820 C   0  0  0

+   -2.9072    0.5928    0.0075 C   0  0  0

+   -0.3732    0.4448    0.1325 C   0  0  0

+   -1.8427   -1.5625    0.1097 C   0  0  0

+   -4.0734   -0.0807   -0.0341 C   0  0  0

+    0.7367   -0.3167    0.2019 N   0  0  0

+   -0.2785    1.6574    0.1117 O   0  0  0

+   -3.5585   -1.7843    0.0371 S   0  0  0

+   -5.4482    0.4629   -0.1115 N   0  3  0

+    1.9995    0.2784    0.1171 C   0  0  0

+   -6.4017   -0.2943   -0.1411 O   0  0  0

+   -5.6257    1.6674   -0.1457 O   0  5  0

+    3.1392   -0.5132    0.0530 C   0  0  0

+    2.1165    1.6619    0.0909 C   0  0  0

+    4.3845    0.0775   -0.0312 C   0  0  0

+    3.3651    2.2465    0.0066 C   0  0  0

+    4.4978    1.4558   -0.0517 C   0  0  0

+    5.5994   -0.7653   -0.0990 N   0  3  0

+    6.6982   -0.2450   -0.1732 O   0  0  0

+    5.5004   -1.9791   -0.0805 O   0  5  0

+   -2.8804    1.6285    0.0000 H   0  0  0

+   -1.1011   -2.2860    0.0000 H   0  0  0

+    0.6534   -1.3494    0.0000 H   0  0  0

+    3.0543   -1.5457    0.0000 H   0  0  0

+    1.2665    2.2543    0.0000 H   0  0  0

+    3.4539    3.2787    0.0000 H   0  0  0

+    5.4353    1.8968    0.0000 H   0  0  0

+  1  2  1  0

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+  4 22  1  0

+  6 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+716-53-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -1.2047    1.2851   -0.0028 C   0  0  0

+   -1.2053   -0.1811   -0.0020 C   0  0  0

+    0.0000    1.9862   -0.0023 C   0  0  0

+   -2.4425    1.9637    0.0018 C   0  0  0

+    0.0001   -0.8834   -0.0007 C   0  0  0

+   -2.4431   -0.8589   -0.0020 C   0  0  0

+    1.2045    1.2853   -0.0010 C   0  0  0

+   -3.5974    1.2503    0.0068 C   0  0  0

+    1.2052   -0.1812   -0.0002 C   0  0  0

+    0.0002   -2.6194    0.0009 Cl  0  0  0

+   -3.5978   -0.1450   -0.0028 C   0  0  0

+    2.4424    1.9639    0.0000 C   0  0  0

+    2.4431   -0.8589    0.0006 C   0  0  0

+    3.5972    1.2505    0.0017 C   0  0  0

+    3.5976   -0.1448    0.0006 C   0  0  0

+    0.0000    3.0327    0.0000 H   0  0  0

+   -2.4696    3.0098    0.0000 H   0  0  0

+   -2.4707   -1.9050    0.0000 H   0  0  0

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+ 14 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2675-77-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -1.0822    0.8639    0.0016 C   0  0  0

+   -1.2893   -0.5082    0.0005 C   0  0  0

+    0.2088    1.3704    0.0017 C   0  0  0

+   -2.1455    1.7121   -0.0032 O   0  0  0

+   -0.2084   -1.3705   -0.0005 C   0  0  0

+   -2.9054   -1.1422    0.0008 Cl  0  0  0

+    1.2893    0.5085    0.0008 C   0  0  0

+   -1.6152    3.0391   -0.0006 C   0  0  0

+    1.0822   -0.8642   -0.0003 C   0  0  0

+    2.9054    1.1425    0.0004 Cl  0  0  0

+    2.1454   -1.7123   -0.0008 O   0  0  0

+    1.6152   -3.0393   -0.0014 C   0  0  0

+    0.3640    2.3992    0.0000 H   0  0  0

+   -0.3636   -2.3993    0.0000 H   0  0  0

+   -0.6491    2.6530    0.0000 H   0  0  0

+   -1.2291    4.0052    0.0000 H   0  0  0

+   -2.5813    3.4252    0.0000 H   0  0  0

+    0.6490   -2.6533    0.0000 H   0  0  0

+    1.2292   -4.0055    0.0000 H   0  0  0

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+  1  2  2  0

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+ 12 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+135086-91-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 38                          1 V2000

+   -3.3990   -0.5778   -0.0011 C   0  0  0

+   -4.8692   -0.5588   -0.0010 C   0  0  0

+   -2.9887    0.7544    0.0001 C   0  0  0

+   -2.4887   -1.5643    0.0028 N   0  0  0

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+   -5.8445   -1.5564   -0.0018 C   0  0  0

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+    7.5392    1.3270    0.0012 O   0  0  0

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+ 18 32  1  0

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+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+439-14-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+    0.1960    1.0813   -0.4812 C   0  0  0

+   -0.3408   -0.2552   -0.1808 C   0  0  0

+    1.5882    1.3700   -0.0652 C   0  0  0

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+    1.1429   -3.9810   -0.3179 Cl  0  0  0

+    4.1902    1.9106    0.7122 C   0  0  0

+   -3.5788    2.4204   -0.0804 O   0  0  0

+    1.4918   -1.1918    0.0000 H   0  0  0

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+    2.0983    0.4494    0.0000 H   0  0  0

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+   -3.3110   -0.5212    0.0000 H   0  0  0

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+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+38965-71-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+    0.5630   -0.7743   -0.0413 C   0  0  0

+   -0.5978    0.0266   -0.0284 C   0  0  0

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+   -1.7116    2.2572    0.0299 N   0  3  0

+   -1.9521   -1.9869   -0.1028 C   0  0  0

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+    3.1741    1.9360    0.0678 C   0  0  0

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+   -2.0337    2.8856   -0.9625 O   0  0  0

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+    3.2477    3.2913    0.1114 O   0  0  0

+    3.0249   -1.8949    0.0000 H   0  0  0

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+ 21 31  1  0

+ 23 32  1  0

+ 24 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13523-75-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 32                          1 V2000

+    2.2794   -1.1911   -0.1182 N   0  0  0

+    1.1382   -0.8568    0.6227 N   0  0  0

+    3.4151   -0.3805   -0.0552 C   0  0  0

+   -0.0298   -0.6228   -0.0077 C   0  0  0

+    4.5472   -0.7104   -0.7891 C   0  0  0

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+   -1.2573   -0.2633    0.7892 C   0  0  0

+   -0.0931   -0.7016   -1.2163 O   0  0  0

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+    4.5371    1.5602    0.7966 C   0  0  0

+   -2.4379   -0.0511   -0.1605 C   0  0  0

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+   -3.6841    0.3139    0.6485 C   0  0  0

+   -4.8469    0.5229   -0.2870 C   0  0  0

+   -3.9973   -0.7751    1.5833 N   0  0  0

+   -5.5589   -0.4074   -0.5830 O   0  0  0

+   -5.0918    1.7424   -0.7913 O   0  0  0

+    2.4281   -2.0705    0.0000 H   0  0  0

+    1.3514    0.0092    0.0000 H   0  0  0

+    4.6975   -1.5895    0.0000 H   0  0  0

+    2.6198    1.1690    0.0000 H   0  0  0

+   -0.6346    0.3752    0.0000 H   0  0  0

+   -1.5294    0.5860    0.0000 H   0  0  0

+    6.4625   -0.3123    0.0000 H   0  0  0

+    4.3907    2.4400    0.0000 H   0  0  0

+   -3.0606   -0.6896    0.0000 H   0  0  0

+   -2.1658   -0.9004    0.0000 H   0  0  0

+    6.3784    1.7606    0.0000 H   0  0  0

+   -3.4796    1.1820    0.0000 H   0  0  0

+   -4.8628   -0.9902    0.0000 H   0  0  0

+   -3.3783   -1.4171    0.0000 H   0  0  0

+   -5.2674    2.6168    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  1  0

+  8  4  2  0

+  9  5  1  0

+ 10  6  2  0

+ 11  7  1  0

+ 12  9  2  0

+ 13 11  1  0

+ 14 13  1  0

+ 15 13  1  0

+ 16 14  2  0

+ 17 14  1  0

+ 10 12  1  0

+  1 18  1  0

+  2 19  1  0

+  5 20  1  0

+  6 21  1  0

+  7 22  1  0

+  7 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+940-14-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -1.2956   -0.0276    0.0037 C   0  0  0

+   -0.7914   -1.3153    0.0030 C   0  0  0

+   -0.4349    1.0544    0.0027 C   0  0  0

+   -2.7592    0.1927   -0.0007 N   0  3  0

+    0.5739   -1.5237    0.0014 C   0  0  0

+    0.9317    0.8516    0.0011 C   0  0  0

+   -3.2045    1.3264   -0.0001 O   0  0  0

+   -3.5184   -0.7597   -0.0050 O   0  5  0

+    1.4401   -0.4393    0.0005 C   0  0  0

+    2.7838   -0.6416   -0.0007 O   0  0  0

+    3.3647    0.5842   -0.0014 C   0  0  0

+    4.6779    0.6908   -0.0026 C   0  0  0

+   -1.4384   -2.1244    0.0000 H   0  0  0

+   -0.8151    2.0181    0.0000 H   0  0  0

+    0.9511   -2.4886    0.0000 H   0  0  0

+    1.5762    1.6627    0.0000 H   0  0  0

+    2.7758    1.4365    0.0000 H   0  0  0

+    5.2668   -0.1616    0.0000 H   0  0  0

+    5.1216    1.6270    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  2  0

+  6  9  2  0

+  2 13  1  0

+  3 14  1  0

+  5 15  1  0

+  6 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+ 12 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1679-02-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 46                          1 V2000

+   -5.8898   -1.5254    0.0000 C   0  0  0

+   -5.0124   -0.3002    0.0008 C   0  0  0

+   -3.6161   -0.4340    0.0007 C   0  0  0

+   -5.5727    0.9431   -0.0039 C   0  0  0

+   -2.8124    0.7296    0.0015 C   0  0  0

+   -3.0073   -1.7083    0.0002 C   0  0  0

+   -4.7792    2.0847   -0.0032 C   0  0  0

+   -1.3551    0.5801    0.0013 C   0  0  0

+   -3.4171    1.9887    0.0021 C   0  0  0

+   -1.6622   -1.8423    0.0004 C   0  0  0

+   -0.8124   -0.7207    0.0003 C   0  0  0

+   -0.5079    1.6977    0.0016 C   0  0  0

+    0.6418   -0.8721    0.0000 C   0  0  0

+    0.8421    1.5571    0.0009 C   0  0  0

+    1.4408    0.2889    0.0007 C   0  0  0

+    1.2424   -2.1447   -0.0004 C   0  0  0

+    2.8977    0.1350    0.0003 C   0  0  0

+    2.5863   -2.2905   -0.0003 C   0  0  0

+    3.4443   -1.1688   -0.0007 C   0  0  0

+    3.7489    1.2430    0.0004 C   0  0  0

+    4.8387   -1.3254   -0.0011 C   0  0  0

+    5.1012    1.0564   -0.0004 C   0  0  0

+    5.6427   -0.2244   -0.0005 C   0  0  0

+    6.0179    2.2526   -0.0008 C   0  0  0

+   -6.7453   -0.9128    0.0000 H   0  0  0

+   -6.5024   -2.3809    0.0000 H   0  0  0

+   -5.0343   -2.1380    0.0000 H   0  0  0

+   -6.6204    1.0398    0.0000 H   0  0  0

+   -3.6120   -2.5694    0.0000 H   0  0  0

+   -5.2336    3.0337    0.0000 H   0  0  0

+   -2.8258    2.8591    0.0000 H   0  0  0

+   -1.2413   -2.8066    0.0000 H   0  0  0

+   -0.9265    2.6630    0.0000 H   0  0  0

+    1.4507    2.4154    0.0000 H   0  0  0

+    0.6319   -3.0017    0.0000 H   0  0  0

+    3.0008   -3.2576    0.0000 H   0  0  0

+    3.3495    2.2165    0.0000 H   0  0  0

+    5.2621   -2.2887    0.0000 H   0  0  0

+    6.6879   -0.3455    0.0000 H   0  0  0

+    6.8531    1.6126    0.0000 H   0  0  0

+    6.6579    3.0878    0.0000 H   0  0  0

+    5.1827    2.8926    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  2  0

+  8  5  1  0

+  9  5  2  0

+ 10  6  2  0

+ 11  8  2  0

+ 12  8  1  0

+ 13 11  1  0

+ 14 12  2  0

+ 15 13  2  0

+ 16 13  1  0

+ 17 15  1  0

+ 18 16  2  0

+ 19 17  2  0

+ 20 17  1  0

+ 21 19  1  0

+ 22 20  2  0

+ 23 21  2  0

+ 24 22  1  0

+  7  9  1  0

+ 10 11  1  0

+ 14 15  1  0

+ 18 19  1  0

+ 22 23  1  0

+  1 25  1  0

+  1 26  1  0

+  1 27  1  0

+  4 28  1  0

+  6 29  1  0

+  7 30  1  0

+  9 31  1  0

+ 10 32  1  0

+ 12 33  1  0

+ 14 34  1  0

+ 16 35  1  0

+ 18 36  1  0

+ 20 37  1  0

+ 21 38  1  0

+ 23 39  1  0

+ 24 40  1  0

+ 24 41  1  0

+ 24 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2998-23-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    2.1018   -0.0655   -0.0011 C   0  0  0

+    0.8781    0.4999    0.0003 O   0  0  0

+    3.3026    0.7817    0.0005 C   0  0  0

+    2.2121   -1.2758    0.0014 O   0  0  0

+   -0.3083   -0.3372   -0.0013 C   0  0  0

+    4.5107    0.2235   -0.0008 C   0  0  0

+   -1.5566    0.5475    0.0007 C   0  0  0

+   -2.8068   -0.3345   -0.0009 C   0  0  0

+   -4.0551    0.5502    0.0011 C   0  0  0

+   -5.3052   -0.3319   -0.0005 C   0  0  0

+    3.2027    1.8793    0.0000 H   0  0  0

+   -1.0432   -1.1587    0.0000 H   0  0  0

+    0.4248   -1.1602    0.0000 H   0  0  0

+    4.6106   -0.8741    0.0000 H   0  0  0

+    5.4113    0.8588    0.0000 H   0  0  0

+   -0.8217    1.3689    0.0000 H   0  0  0

+   -2.2897    1.3705    0.0000 H   0  0  0

+   -3.5417   -1.1559    0.0000 H   0  0  0

+   -2.0737   -1.1575    0.0000 H   0  0  0

+   -3.3202    1.3717    0.0000 H   0  0  0

+   -4.7883    1.3732    0.0000 H   0  0  0

+   -5.9407    0.5687    0.0000 H   0  0  0

+   -6.2058   -0.9674    0.0000 H   0  0  0

+   -4.6697   -1.2325    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  2  0

+  5  2  1  0

+  6  3  2  0

+  7  5  1  0

+  8  7  1  0

+  9  8  1  0

+ 10  9  1  0

+  3 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+18774-09-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.7417   -0.9433   -0.0250 C   0  0  0

+   -0.7422   -0.9429   -0.0244 C   0  0  0

+    1.2055    0.3448   -0.2766 C   0  0  0

+    1.6603   -1.9743    0.1811 C   0  0  0

+   -1.2056    0.3453   -0.2757 C   0  0  0

+   -1.6611   -1.9745    0.1773 C   0  0  0

+    0.0001    1.2360   -0.4500 C   0  0  0

+    2.5600    0.5983   -0.3263 C   0  0  0

+    3.0133   -1.7118    0.1280 C   0  0  0

+   -2.5601    0.5994   -0.3246 C   0  0  0

+   -3.0140   -1.7112    0.1265 C   0  0  0

+    0.0007    2.2632    0.5434 O   0  0  0

+    0.0005    1.8565   -1.8485 C   0  0  0

+    3.4648   -0.4290   -0.1257 C   0  0  0

+   -3.4652   -0.4276   -0.1238 C   0  0  0

+    0.0009    1.5908    1.8495 O   0  0  0

+    1.3307   -2.9503    0.0000 H   0  0  0

+   -1.3317   -2.9506    0.0000 H   0  0  0

+    2.8956    1.5722    0.0000 H   0  0  0

+    3.6864   -2.4917    0.0000 H   0  0  0

+   -2.8954    1.5735    0.0000 H   0  0  0

+   -3.6874   -2.4907    0.0000 H   0  0  0

+    1.0307    1.8558    0.0000 H   0  0  0

+    0.0012    2.8867    0.0000 H   0  0  0

+   -1.0297    1.8572    0.0000 H   0  0  0

+    4.4761   -0.2326    0.0000 H   0  0  0

+   -4.4764   -0.2308    0.0000 H   0  0  0

+    0.0012    0.5606    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  7 13  1  0

+  8 14  2  0

+ 10 15  2  0

+ 12 16  1  0

+  5  7  1  0

+  9 14  1  0

+ 11 15  1  0

+  4 17  1  0

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+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+159394-72-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    1.2787   -0.5548    0.0073 C   0  0  0

+    2.2555   -1.5538    0.0080 C   0  0  0

+    1.6631    0.7888    0.0029 C   0  0  0

+   -0.1502   -0.9163    0.0052 C   0  0  0

+    3.5908   -1.2079    0.0043 C   0  0  0

+    3.0019    1.1194   -0.0008 C   0  0  0

+   -1.0860    0.0461    0.0046 C   0  0  0

+    3.9638    0.1244   -0.0001 C   0  0  0

+   -2.5151   -0.3154    0.0024 C   0  0  0

+    5.3989    0.4874   -0.0036 N   0  3  0

+   -3.4888    0.6830    0.0017 C   0  0  0

+   -2.8980   -1.6604   -0.0048 C   0  0  0

+    5.7307    1.6594   -0.0075 O   0  0  0

+    6.2480   -0.3858   -0.0026 O   0  5  0

+   -4.8375    0.3316   -0.0008 C   0  0  0

+   -4.2357   -2.0002   -0.0073 C   0  0  0

+   -5.2050   -1.0164   -0.0026 C   0  0  0

+   -5.8444    1.3498   -0.0010 C   0  0  0

+   -6.6431    2.1576   -0.0012 N   0  0  0

+    1.9761   -2.5572    0.0000 H   0  0  0

+    0.9401    1.5387    0.0000 H   0  0  0

+   -0.4339   -1.9186    0.0000 H   0  0  0

+    4.3201   -1.9516    0.0000 H   0  0  0

+    3.2899    2.1204    0.0000 H   0  0  0

+   -0.8023    1.0484    0.0000 H   0  0  0

+   -3.2094    1.6865    0.0000 H   0  0  0

+   -2.1721   -2.4074    0.0000 H   0  0  0

+   -4.5156   -3.0035    0.0000 H   0  0  0

+   -6.2127   -1.2801    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  5  8  2  0

+  7  9  1  0

+  8 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  2  0

+ 10 14  1  0

+ 11 15  1  0

+ 12 16  2  0

+ 15 17  2  0

+ 15 18  1  0

+ 18 19  3  0

+  6  8  1  0

+ 16 17  1  0

+  2 20  1  0

+  3 21  1  0

+  4 22  1  0

+  5 23  1  0

+  6 24  1  0

+  7 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10549-22-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+   -0.3005    0.0002    0.0038 C   0  0  0

+   -1.7819    0.0001   -0.0046 C   0  0  0

+    0.3822    1.2009    0.1610 C   0  0  0

+    0.3823   -1.2009   -0.1614 C   0  0  0

+   -2.4650    1.1964   -0.1912 C   0  0  0

+   -2.4645   -1.1969    0.1899 C   0  0  0

+    1.7629    1.1947    0.1503 C   0  0  0

+   -0.3877    2.4757    0.3694 C   0  0  0

+    1.7624   -1.1945   -0.1521 C   0  0  0

+   -0.3886   -2.4752   -0.3691 C   0  0  0

+   -1.6968    2.4700   -0.4122 C   0  0  0

+   -3.8458    1.1893   -0.1835 C   0  0  0

+   -1.6940   -2.4676    0.4198 C   0  0  0

+   -3.8446   -1.1909    0.1824 C   0  0  0

+    2.4455    0.0002   -0.0005 C   0  0  0

+   -4.5281   -0.0010   -0.0012 C   0  0  0

+    3.9257   -0.0001   -0.0003 N   0  3  0

+    4.5346   -1.0466   -0.1325 O   0  0  0

+    4.5349    1.0463    0.1321 O   0  5  0

+    2.2844    2.0888    0.0000 H   0  0  0

+    0.5797    2.8439    0.0000 H   0  0  0

+   -0.5771    3.4933    0.0000 H   0  0  0

+    2.2839   -2.0886    0.0000 H   0  0  0

+   -0.5792   -3.4926    0.0000 H   0  0  0

+    0.5784   -2.8443    0.0000 H   0  0  0

+   -1.5135    3.4887    0.0000 H   0  0  0

+   -2.6654    2.8350    0.0000 H   0  0  0

+   -4.3670    2.0836    0.0000 H   0  0  0

+   -2.6622   -2.8336    0.0000 H   0  0  0

+   -1.5109   -3.4864    0.0000 H   0  0  0

+   -4.3651   -2.0856    0.0000 H   0  0  0

+   -5.5632   -0.0015    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+ 12 16  2  0

+ 15 17  1  0

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+ 17 19  1  0

+  8 11  1  0

+  9 15  1  0

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+ 14 16  1  0

+  7 20  1  0

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+ 11 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 16 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99346-50-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+   -6.7372   -1.0000   -0.1664 N   0  0  0

+   -7.6370   -0.0323   -0.4384 C   0  0  0

+   -5.5742   -0.6886    0.4360 C   0  0  0

+   -7.3299    1.3528   -0.0699 C   0  0  0

+   -8.6907   -0.3060   -0.9825 O   0  0  0

+   -5.2886    0.5809    0.7762 N   0  0  0

+   -4.7701   -1.5683    0.6767 O   0  0  0

+   -6.1933    1.6162    0.5123 N   0  0  0

+    7.6310    0.1012   -0.0974 N   0  0  0

+    6.6512    1.1549   -0.3935 C   0  0  0

+    8.7740    0.7577    0.5511 C   0  0  0

+    5.4279    0.5372   -1.0739 C   0  0  0

+    9.8385   -0.2880    0.8887 C   0  0  0

+    4.8378   -0.4314   -0.2045 O   0  0  0

+   10.2751   -0.9281   -0.3120 O   0  0  0

+   -7.0087   -1.9440    0.0000 H   0  0  0

+   -8.0278    2.0440    0.0000 H   0  0  0

+   -4.3365    0.8224    0.0000 H   0  0  0

+    7.4840   -0.8700    0.0000 H   0  0  0

+    7.4300    1.7534    0.0000 H   0  0  0

+    6.1283    1.9864    0.0000 H   0  0  0

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+    8.2094    1.5615    0.0000 H   0  0  0

+    5.3012    1.5113    0.0000 H   0  0  0

+    4.4670    0.7409    0.0000 H   0  0  0

+   10.8111   -0.1507    0.0000 H   0  0  0

+   10.1457    0.6450    0.0000 H   0  0  0

+    4.3268   -1.2702    0.0000 H   0  0  0

+   10.8286   -1.7396    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  2  0

+  4  8  2  0

+  9 10  1  0

+  9 11  1  0

+ 10 12  1  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+  6  8  1  0

+  1 16  1  0

+  4 17  1  0

+  6 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+83053-60-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 46                          1 V2000

+    0.8065   -0.1799    0.0025 C   0  0  0

+    1.0513   -1.5710    0.0004 C   0  0  0

+    1.9487    0.7369    0.0018 C   0  0  0

+   -0.5130    0.2957   -0.0005 C   0  0  0

+   -0.0253   -2.4679    0.0002 C   0  0  0

+    2.4273   -2.0577   -0.0022 C   0  0  0

+    3.2580    0.2061   -0.0009 C   0  0  0

+    1.7631    2.1225    0.0033 C   0  0  0

+   -1.5606   -0.5937   -0.0057 C   0  0  0

+   -0.7549    1.6325    0.0023 O   0  0  0

+   -1.3265   -1.9856    0.0023 C   0  0  0

+   -0.0404   -3.9780   -0.0019 C   0  0  0

+    3.4628   -1.1933   -0.0027 C   0  0  0

+    4.3508    1.0862   -0.0016 C   0  0  0

+    2.8477    2.9515    0.0020 C   0  0  0

+   -2.1746    1.7954   -0.0019 C   0  0  0

+   -2.2929   -3.0977    0.0017 C   0  0  0

+   -1.5181   -4.3929   -0.0010 C   0  0  0

+    4.1375    2.4331    0.0002 C   0  0  0

+   -2.5168    3.2866    0.0009 C   0  0  0

+   -3.5008   -2.9909    0.0031 O   0  0  0

+   -4.0369    3.4610   -0.0035 C   0  0  0

+   -4.3791    4.9522   -0.0007 C   0  0  0

+    2.6146   -3.1000    0.0000 H   0  0  0

+    0.7847    2.5276    0.0000 H   0  0  0

+   -2.5553   -0.2305    0.0000 H   0  0  0

+    0.1483   -5.0200    0.0000 H   0  0  0

+    1.0148   -3.8885    0.0000 H   0  0  0

+    4.4520   -1.5712    0.0000 H   0  0  0

+    5.3389    0.7054    0.0000 H   0  0  0

+    2.7049    4.0008    0.0000 H   0  0  0

+   -3.2269    1.6767    0.0000 H   0  0  0

+   -2.1756    0.7364    0.0000 H   0  0  0

+   -2.4714   -4.8541    0.0000 H   0  0  0

+   -1.1429   -5.3832    0.0000 H   0  0  0

+    4.9657    3.0931    0.0000 H   0  0  0

+   -1.4645    3.4053    0.0000 H   0  0  0

+   -2.5158    4.3456    0.0000 H   0  0  0

+   -5.0892    3.3423    0.0000 H   0  0  0

+   -4.0379    2.4020    0.0000 H   0  0  0

+   -3.3470    5.1891    0.0000 H   0  0  0

+   -4.6160    5.9843    0.0000 H   0  0  0

+   -5.4112    4.7153    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  2  0

+  7 14  1  0

+  8 15  2  0

+ 10 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+ 14 19  2  0

+ 16 20  1  0

+ 17 21  2  0

+ 20 22  1  0

+ 22 23  1  0

+  7 13  1  0

+  9 11  1  0

+ 15 19  1  0

+ 17 18  1  0

+  6 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 12 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 20 37  1  0

+ 20 38  1  0

+ 22 39  1  0

+ 22 40  1  0

+ 23 41  1  0

+ 23 42  1  0

+ 23 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7433-46-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+   -0.1075    0.0221   -0.0009 C   0  0  0

+   -1.2722    0.7003    0.0009 N   0  0  0

+    1.0622    0.6916    0.0009 N   0  0  0

+   -0.1120   -1.1938    0.0009 O   0  0  0

+   -2.5436   -0.0276   -0.0011 C   0  0  0

+    2.2859   -0.0209   -0.0010 O   0  0  0

+   -1.2685    1.7111    0.0000 H   0  0  0

+    1.0659    1.7024    0.0000 H   0  0  0

+   -3.0458    0.8496    0.0000 H   0  0  0

+   -3.4208   -0.5298    0.0000 H   0  0  0

+   -2.0414   -0.9048    0.0000 H   0  0  0

+    3.1594   -0.5295    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  2  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2381-31-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.5586   -0.1561   -0.0021 C   0  0  0

+   -2.0137   -0.3664   -0.0015 C   0  0  0

+   -0.0484    1.2161   -0.0003 C   0  0  0

+    0.3152   -1.2303    0.0013 C   0  0  0

+   -2.8720    0.7530    0.0009 C   0  0  0

+   -2.5527   -1.6539   -0.0028 C   0  0  0

+    1.3217    1.4515   -0.0004 C   0  0  0

+   -0.9956    2.3298    0.0022 C   0  0  0

+    1.6944   -0.9997    0.0005 C   0  0  0

+   -2.3231    2.1053    0.0023 C   0  0  0

+   -4.2593    0.5504    0.0016 C   0  0  0

+   -3.9192   -1.8202   -0.0016 C   0  0  0

+    2.2083    0.3718   -0.0022 C   0  0  0

+    2.6126   -2.0686    0.0045 C   0  0  0

+   -4.7637   -0.7174   -0.0001 C   0  0  0

+    3.6037    0.5728   -0.0024 C   0  0  0

+    3.9461   -1.8066    0.0043 C   0  0  0

+    4.4355   -0.5014   -0.0042 C   0  0  0

+    4.1688    1.9698    0.0000 C   0  0  0

+   -0.0552   -2.2110    0.0000 H   0  0  0

+   -1.9202   -2.4899    0.0000 H   0  0  0

+    1.6876    2.4338    0.0000 H   0  0  0

+   -0.6369    3.3148    0.0000 H   0  0  0

+   -2.9793    2.9228    0.0000 H   0  0  0

+   -4.9091    1.3730    0.0000 H   0  0  0

+   -4.3256   -2.7865    0.0000 H   0  0  0

+    2.2694   -3.0591    0.0000 H   0  0  0

+   -5.8021   -0.8610    0.0000 H   0  0  0

+    4.6238   -2.6063    0.0000 H   0  0  0

+    5.4720   -0.3447    0.0000 H   0  0  0

+    5.1406    1.5767    0.0000 H   0  0  0

+    4.5619    2.9416    0.0000 H   0  0  0

+    3.1970    2.3629    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  2  0

+ 13 16  1  0

+ 14 17  2  0

+ 16 18  2  0

+ 16 19  1  0

+  8 10  2  0

+  9 13  2  0

+ 12 15  1  0

+ 17 18  1  0

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+  8 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92-36-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -0.4156   -0.0223   -0.0009 C   0  0  0

+   -1.8918    0.0365   -0.0003 C   0  0  0

+    0.4498    0.9686    0.0001 N   0  0  0

+    0.6495   -1.4576    0.0049 S   0  0  0

+   -2.5428    1.2719    0.0009 C   0  0  0

+   -2.6391   -1.1436   -0.0067 C   0  0  0

+    1.7821    0.7666   -0.0006 C   0  0  0

+    2.1974   -0.5860    0.0002 C   0  0  0

+   -3.9194    1.3234    0.0015 C   0  0  0

+   -4.0151   -1.0857   -0.0061 C   0  0  0

+    2.8136    1.7358    0.0007 C   0  0  0

+    3.5209   -0.9527    0.0010 C   0  0  0

+   -4.6609    0.1467    0.0009 C   0  0  0

+    4.1209    1.3622    0.0002 C   0  0  0

+    4.4973    0.0262   -0.0039 C   0  0  0

+   -6.0534    0.2021    0.0019 N   0  0  0

+    5.9556   -0.3536   -0.0025 C   0  0  0

+   -1.9871    2.1551    0.0000 H   0  0  0

+   -2.1553   -2.0682    0.0000 H   0  0  0

+   -4.4064    2.2463    0.0000 H   0  0  0

+   -4.5739   -1.9670    0.0000 H   0  0  0

+    2.5676    2.7499    0.0000 H   0  0  0

+    3.7873   -1.9616    0.0000 H   0  0  0

+    4.8602    2.0987    0.0000 H   0  0  0

+   -6.5388    1.1258    0.0000 H   0  0  0

+   -6.6107   -0.6802    0.0000 H   0  0  0

+    5.6926   -1.3634    0.0000 H   0  0  0

+    6.9654   -0.6166    0.0000 H   0  0  0

+    6.2186    0.6562    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  9 13  2  0

+ 11 14  2  0

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+ 15 17  1  0

+  7  8  2  0

+ 10 13  1  0

+ 14 15  1  0

+  5 18  1  0

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+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7156-07-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 25                          1 V2000

+   -0.0763    0.0000    0.1015 C   0  0  0

+    0.6717   -1.1701    0.1850 C   0  0  0

+    0.6701    1.1713    0.1836 C   0  0  0

+   -1.4732   -0.0010   -0.0590 C   0  0  0

+    2.1184   -0.7705    0.3442 C   0  0  0

+    0.0098   -2.3573    0.1124 C   0  0  0

+    2.1174    0.7738    0.3430 C   0  0  0

+    0.0064    2.3575    0.1107 C   0  0  0

+   -2.1236   -1.2437   -0.1362 C   0  0  0

+   -2.1261    1.2406   -0.1305 C   0  0  0

+    2.5422    0.0011   -0.8318 N   0  0  0

+   -1.3784   -2.3832   -0.0419 C   0  0  0

+   -1.3819    2.3813   -0.0425 C   0  0  0

+    2.7643   -1.5875    0.0000 H   0  0  0

+    0.5456   -3.2504    0.0000 H   0  0  0

+    2.7626    1.5914    0.0000 H   0  0  0

+    0.5409    3.2514    0.0000 H   0  0  0

+   -3.1638   -1.2942    0.0000 H   0  0  0

+   -3.1664    1.2895    0.0000 H   0  0  0

+    3.5837    0.0013    0.0000 H   0  0  0

+   -1.8653   -3.3038    0.0000 H   0  0  0

+   -1.8700    3.3013    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  6  2  0

+  3  7  1  0

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+  4  9  1  0

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+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-67-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.0471   -1.3815   -0.0021 C   0  0  0

+   -1.1727   -0.7318   -0.0016 C   0  0  0

+    1.2201   -0.6497   -0.0012 C   0  0  0

+    0.0987   -2.8877    0.0027 C   0  0  0

+   -1.2200    0.6499   -0.0002 C   0  0  0

+    1.1729    0.7316    0.0002 C   0  0  0

+   -0.0474    1.3815    0.0007 C   0  0  0

+   -2.5501    1.3584    0.0009 C   0  0  0

+    2.4515    1.5293    0.0006 C   0  0  0

+   -2.0524   -1.2807    0.0000 H   0  0  0

+    2.1353   -1.1372    0.0000 H   0  0  0

+   -0.9376   -2.9232    0.0000 H   0  0  0

+    0.1342   -3.9240    0.0000 H   0  0  0

+    1.1350   -2.8522    0.0000 H   0  0  0

+   -0.0829    2.4178    0.0000 H   0  0  0

+   -2.0626    2.2736    0.0000 H   0  0  0

+   -3.4653    1.8459    0.0000 H   0  0  0

+   -3.0376    0.4432    0.0000 H   0  0  0

+    3.0004    0.6496    0.0000 H   0  0  0

+    3.3312    2.0782    0.0000 H   0  0  0

+    1.9026    2.4090    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  6  2  0

+  5  7  2  0

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+  2 10  1  0

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+  4 13  1  0

+  4 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108283-47-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+    0.6743   -0.5467    0.0113 C   0  0  0

+   -0.7594   -0.7066    0.4473 C   0  0  0

+    1.3660    0.5471    0.3672 O   0  0  0

+    1.2025   -1.4055   -0.6546 O   0  0  0

+   -1.6841   -0.0921   -0.6054 C   0  0  0

+   -1.0692   -2.1347    0.5975 N   0  0  0

+    2.7821    0.6422    0.0607 C   0  0  0

+   -3.0778   -0.2474   -0.1815 N   0  0  0

+    2.9785    0.6140   -1.4564 C   0  0  0

+    3.3388    1.9517    0.6228 C   0  0  0

+    3.5212   -0.5391    0.6926 C   0  0  0

+   -3.7222    0.6601   -0.0249 N   0  3  0

+   -4.3665    1.5677    0.1317 N   0  5  0

+   -0.5221    0.2729    0.0000 H   0  0  0

+   -0.9088    0.5519    0.0000 H   0  0  0

+   -2.0785    0.8354    0.0000 H   0  0  0

+   -2.0290   -2.4421    0.0000 H   0  0  0

+   -0.3230   -2.8122    0.0000 H   0  0  0

+    2.8353   -0.3836    0.0000 H   0  0  0

+    3.9761    0.4708    0.0000 H   0  0  0

+    3.1217    1.6116    0.0000 H   0  0  0

+    4.2663    1.5574    0.0000 H   0  0  0

+    3.7331    2.8792    0.0000 H   0  0  0

+    2.4113    2.3460    0.0000 H   0  0  0

+    2.6668   -1.0737    0.0000 H   0  0  0

+    4.0558   -1.3935    0.0000 H   0  0  0

+    4.3756   -0.0045    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  7  9  1  0

+  7 10  1  0

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+  8 12  2  0

+ 12 13  2  0

+  2 14  1  0

+  5 15  1  0

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+  9 19  1  0

+  9 20  1  0

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+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109143-17-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -1.5771   -0.0078   -0.1632 C   0  0  0

+   -1.9102    0.3923    1.1418 C   0  0  0

+   -0.2400   -0.1495   -0.5101 C   0  0  0

+   -2.7322   -0.1719   -0.8391 O   0  0  0

+   -3.3775    0.4437    1.1735 C   0  0  0

+   -0.9071    0.6436    2.0774 C   0  0  0

+    0.7447    0.1042    0.4300 C   0  0  0

+   -3.7900    0.0970   -0.0528 C   0  0  0

+    0.4044    0.4998    1.7224 C   0  0  0

+    2.0903   -0.0385    0.0805 N   0  0  0

+   -5.2054    0.0158   -0.4794 N   0  3  0

+    2.7716    1.0263   -0.6598 C   0  0  0

+    2.8194   -1.2530    0.4543 C   0  0  0

+   -6.0953    0.2800    0.3092 O   0  0  0

+   -5.4800   -0.3152   -1.6190 O   0  5  0

+    3.2135    2.1215    0.3130 C   0  0  0

+    2.5137   -2.3621   -0.5543 C   0  0  0

+    4.0521    3.4320   -0.5981 Cl  0  0  0

+    3.4111   -3.8567   -0.0943 Cl  0  0  0

+   -0.1755   -1.0275    0.0000 H   0  0  0

+   -3.6644    1.2760    0.0000 H   0  0  0

+   -0.9670    1.5219    0.0000 H   0  0  0

+    0.8147    1.2787    0.0000 H   0  0  0

+    3.2242    0.2711    0.0000 H   0  0  0

+    3.6493    1.0951    0.0000 H   0  0  0

+    3.5822   -1.6925    0.0000 H   0  0  0

+    3.4363   -0.6249    0.0000 H   0  0  0

+    2.7610    2.8767    0.0000 H   0  0  0

+    2.3358    2.0527    0.0000 H   0  0  0

+    1.7509   -1.9226    0.0000 H   0  0  0

+    1.8968   -2.9902    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  6  9  2  0

+  7 10  1  0

+  8 11  1  0

+ 10 12  1  0

+ 10 13  1  0

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+  5  8  2  0

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+  3 20  1  0

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+ 13 26  1  0

+ 13 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55-31-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+   -2.4905    0.1270   -0.3925 C   0  0  0

+   -3.2220   -0.7468    0.3908 C   0  0  0

+   -1.3548   -0.3117   -1.0466 C   0  0  0

+   -2.9361    1.5592   -0.5382 C   0  0  0

+   -2.8170   -2.0651    0.5212 C   0  0  0

+   -0.9449   -1.6264   -0.9207 C   0  0  0

+   -2.2926    2.4078    0.5603 C   0  0  0

+   -2.5371    2.0543   -1.8179 O   0  0  0

+   -1.6731   -2.5069   -0.1376 C   0  0  0

+   -3.5350   -2.9256    1.2916 O   0  0  0

+   -2.7270    3.8039    0.4182 N   0  0  0

+   -1.2714   -3.8001   -0.0127 O   0  0  0

+   -2.0771    4.5601    1.4969 C   0  0  0

+   11.1029    0.1316    0.1005 Cl  0  0  0

+   -4.1170   -0.5659    0.0000 H   0  0  0

+   -0.6881    0.3122    0.0000 H   0  0  0

+   -3.8355    1.7169    0.0000 H   0  0  0

+   -0.0490   -1.8028    0.0000 H   0  0  0

+   -1.6938    1.7184    0.0000 H   0  0  0

+   -1.4950    2.8523    0.0000 H   0  0  0

+   -1.9641    2.7653    0.0000 H   0  0  0

+   -4.1200   -3.6267    0.0000 H   0  0  0

+   -3.6212    3.9890    0.0000 H   0  0  0

+   -1.0005   -4.6721    0.0000 H   0  0  0

+   -1.3846    3.9649    0.0000 H   0  0  0

+   -1.4819    5.2526    0.0000 H   0  0  0

+   -2.7696    5.1553    0.0000 H   0  0  0

+   12.0160    0.1316    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  1  0

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+  9 12  1  0

+ 11 13  1  0

+  6  9  2  0

+  2 15  1  0

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+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+118745-11-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -2.8637    0.1941   -0.0004 C   0  0  0

+   -4.2538    0.0492   -0.0011 N   0  0  0

+   -2.2992    1.4647    0.0014 C   0  0  0

+   -2.0489   -0.9329    0.0044 C   0  0  0

+   -4.8030   -1.1816   -0.0028 C   0  0  0

+   -5.0852    1.1954   -0.0001 O   0  0  0

+   -0.9294    1.6119    0.0021 C   0  0  0

+   -0.6787   -0.7944    0.0052 C   0  0  0

+   -6.0093   -1.3075   -0.0034 O   0  0  0

+   -0.1069    0.4816    0.0011 C   0  0  0

+    1.3583    0.6345    0.0014 C   0  0  0

+    2.1468   -0.4526    0.0005 C   0  0  0

+    3.6126   -0.2998    0.0008 C   0  0  0

+    4.4361   -1.4285   -0.0002 C   0  0  0

+    4.1857    0.9750   -0.0038 C   0  0  0

+    5.8073   -1.2776   -0.0004 C   0  0  0

+    5.5580    1.1102   -0.0039 C   0  0  0

+    6.3674   -0.0125    0.0004 C   0  0  0

+   -2.9134    2.3074    0.0000 H   0  0  0

+   -2.4760   -1.8842    0.0000 H   0  0  0

+   -4.1907   -2.0257    0.0000 H   0  0  0

+   -5.6975    2.0395    0.0000 H   0  0  0

+   -0.5067    2.5652    0.0000 H   0  0  0

+   -0.0685   -1.6400    0.0000 H   0  0  0

+    1.7832    1.5868    0.0000 H   0  0  0

+    1.7219   -1.4049    0.0000 H   0  0  0

+    4.0153   -2.3826    0.0000 H   0  0  0

+    3.5771    1.8217    0.0000 H   0  0  0

+    6.4232   -2.1191    0.0000 H   0  0  0

+    5.9870    2.0606    0.0000 H   0  0  0

+    7.4045    0.0957    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+ 12 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+833-50-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.2755    0.0136   -0.0025 C   0  0  0

+   -1.7537    0.0121   -0.0023 C   0  0  0

+    0.4736    1.0868   -0.0018 N   0  0  0

+    0.4975   -1.0888    0.0025 O   0  0  0

+   -2.4533   -1.1955   -0.0031 C   0  0  0

+   -2.4560    1.2185    0.0045 C   0  0  0

+    1.7777    0.7089   -0.0023 C   0  0  0

+    1.7906   -0.6955    0.0005 C   0  0  0

+   -3.8331   -1.1899   -0.0024 C   0  0  0

+   -3.8354    1.2100    0.0051 C   0  0  0

+    2.9856    1.4111   -0.0016 C   0  0  0

+    2.9998   -1.3735    0.0042 C   0  0  0

+   -4.5229    0.0092   -0.0010 C   0  0  0

+    4.1766    0.7206   -0.0018 C   0  0  0

+    4.1844   -0.6667    0.0015 C   0  0  0

+   -1.9370   -2.0954    0.0000 H   0  0  0

+   -1.9416    2.1195    0.0000 H   0  0  0

+   -4.3544   -2.0870    0.0000 H   0  0  0

+   -4.3585    2.1060    0.0000 H   0  0  0

+    2.9850    2.4486    0.0000 H   0  0  0

+    3.0138   -2.4109    0.0000 H   0  0  0

+   -5.5604    0.0081    0.0000 H   0  0  0

+    5.0741    1.2411    0.0000 H   0  0  0

+    5.0881   -1.1765    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+55-86-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    0.0000   -0.5252   -0.3619 N   0  0  0

+   -1.1786    0.2700    0.0079 C   0  0  0

+    1.1786    0.2699    0.0079 C   0  0  0

+   -0.0001   -1.7094    0.5073 C   0  0  0

+   -2.4488   -0.5033   -0.3518 C   0  0  0

+    2.4488   -0.5035   -0.3518 C   0  0  0

+   -3.8953    0.4726    0.1021 Cl  0  0  0

+    3.8954    0.4722    0.1021 Cl  0  0  0

+   -0.4290    1.0959    0.0000 H   0  0  0

+   -1.8888    1.1299    0.0000 H   0  0  0

+    1.8889    1.1298    0.0000 H   0  0  0

+    0.4291    1.0958    0.0000 H   0  0  0

+   -1.1154   -1.7093    0.0000 H   0  0  0

+   -0.0002   -2.8247    0.0000 H   0  0  0

+    1.1152   -1.7095    0.0000 H   0  0  0

+   -3.1984   -1.3292    0.0000 H   0  0  0

+   -1.7386   -1.3632    0.0000 H   0  0  0

+    1.7385   -1.3634    0.0000 H   0  0  0

+    3.1983   -1.3295    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  4 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+117-84-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 66 66                          1 V2000

+    0.7153   -2.8417   -0.1424 C   0  0  0

+   -0.6384   -2.6347    0.1840 C   0  0  0

+    1.5105   -1.7503   -0.7444 C   0  0  0

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+   -1.2738   -1.3249   -0.0742 C   0  0  0

+   -1.3753   -3.6711    0.7509 C   0  0  0

+    2.6398   -1.3291   -0.1431 O   0  0  0

+    1.1455   -1.2336   -1.7811 O   0  0  0

+    0.5563   -5.0942    0.6789 C   0  0  0

+   -2.5966   -1.1671    0.1252 O   0  0  0

+   -0.6031   -0.3913   -0.4660 O   0  0  0

+   -0.7771   -4.8941    0.9900 C   0  0  0

+    3.4208   -0.2573   -0.7343 C   0  0  0

+   -3.2206    0.1192   -0.1283 C   0  0  0

+    4.6437    0.0253    0.1407 C   0  0  0

+   -4.7176    0.0283    0.1746 C   0  0  0

+    5.4666    1.1547   -0.4823 C   0  0  0

+   -5.3752    1.3838   -0.0926 C   0  0  0

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+ 27 62  1  0

+ 27 63  1  0

+ 28 64  1  0

+ 28 65  1  0

+ 28 66  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4075-79-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+   -0.8106    0.0999   -0.1947 C   0  0  0

+   -2.2815    0.0048   -0.0267 C   0  0  0

+   -0.2130    1.3380   -0.4264 C   0  0  0

+   -0.0234   -1.0475   -0.1153 C   0  0  0

+   -2.9821   -1.0602   -0.5893 C   0  0  0

+   -2.9669    0.9772    0.6994 C   0  0  0

+    1.1540    1.4241   -0.5817 C   0  0  0

+    1.3436   -0.9566   -0.2713 C   0  0  0

+   -4.3506   -1.1439   -0.4294 C   0  0  0

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+    1.9365    0.2777   -0.5074 C   0  0  0

+   -5.0263   -0.1733    0.2876 C   0  0  0

+    3.3229    0.3675   -0.6653 N   0  0  0

+    4.1426   -0.1354    0.2790 C   0  0  0

+    5.6317   -0.1594    0.0491 C   0  0  0

+    3.6817   -0.5687    1.3139 O   0  0  0

+   -0.7864    2.1907    0.0000 H   0  0  0

+   -0.4718   -1.9720    0.0000 H   0  0  0

+   -2.4671   -1.9493    0.0000 H   0  0  0

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+   -4.7983   -2.0688    0.0000 H   0  0  0

+   -4.8545    1.7701    0.0000 H   0  0  0

+   -6.0537   -0.1882    0.0000 H   0  0  0

+    3.5699    1.3649    0.0000 H   0  0  0

+    5.6151   -1.1868    0.0000 H   0  0  0

+    6.6591   -0.1760    0.0000 H   0  0  0

+    5.6483    0.8680    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 25  1  0

+ 13 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+66-27-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.3387    0.0068   -0.0906 S   0  0  0

+   -0.8124   -0.3682    0.8319 O   0  0  0

+    0.7390    1.7020    0.4163 C   0  0  0

+    1.3577   -0.9077    0.2894 O   0  0  0

+   -0.2646   -0.0265   -1.3767 O   0  0  0

+   -2.0172    0.0148    0.1657 C   0  0  0

+    1.6618    1.4841    0.0000 H   0  0  0

+    0.9569    2.6248    0.0000 H   0  0  0

+   -0.1838    1.9199    0.0000 H   0  0  0

+   -1.7299    0.9184    0.0000 H   0  0  0

+   -2.9208    0.3021    0.0000 H   0  0  0

+   -2.3045   -0.8888    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  6 10  1  0

+  6 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4514-19-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.2058   -0.4130   -0.0016 C   0  0  0

+   -1.5996   -0.2269   -0.0014 C   0  0  0

+    0.6486    0.7039    0.0000 C   0  0  0

+    0.3457   -1.7688    0.0027 C   0  0  0

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+   -2.4642   -1.3441   -0.0021 C   0  0  0

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+    1.7184   -1.9519    0.0021 C   0  0  0

+   -0.5769   -2.9047    0.0070 C   0  0  0

+   -1.2420    2.1883    0.0005 C   0  0  0

+   -3.5147    1.2589    0.0001 C   0  0  0

+   -1.9114   -2.6961   -0.0025 C   0  0  0

+   -3.8439   -1.1284   -0.0018 C   0  0  0

+    2.5913   -0.8516   -0.0020 C   0  0  0

+    2.9887    1.5509    0.0008 C   0  0  0

+   -1.7986    3.5887    0.0014 C   0  0  0

+   -4.3478    0.1597   -0.0010 C   0  0  0

+    3.9857   -1.0555   -0.0026 C   0  0  0

+    4.3313    1.3152    0.0002 C   0  0  0

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+    0.7443    2.8372    0.0000 H   0  0  0

+    2.1133   -2.9298    0.0000 H   0  0  0

+   -0.1987   -3.8892    0.0000 H   0  0  0

+   -3.9245    2.2306    0.0000 H   0  0  0

+   -2.5654   -3.5235    0.0000 H   0  0  0

+   -4.5042   -1.9508    0.0000 H   0  0  0

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+    5.0029    2.1283    0.0000 H   0  0  0

+    5.8694   -0.1455    0.0000 H   0  0  0

+  1  2  1  0

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+  2  5  1  0

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+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

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+  6 13  1  0

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+ 19 21  2  0

+  8 11  2  0

+  9 15  1  0

+ 10 13  2  0

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+ 20 21  1  0

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+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55268-74-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 50                          1 V2000

+    1.4164    0.0282    0.5983 C   0  0  0

+    2.5903   -0.8363    0.2192 C   0  0  0

+    1.6642    1.4183    0.2565 N   0  0  0

+    0.1412   -0.5267   -0.0165 C   0  0  0

+    3.7866   -0.3038   -0.2074 C   0  0  0

+    2.4422   -2.2136    0.3104 C   0  0  0

+    0.7538    2.2408   -0.2825 C   0  0  0

+    3.0155    1.9535    0.5237 C   0  0  0

+   -0.9011    0.5061   -0.0355 N   0  0  0

+    4.0088    1.1797   -0.3410 C   0  0  0

+    4.8374   -1.1506   -0.5352 C   0  0  0

+    3.4864   -3.0531   -0.0189 C   0  0  0

+   -0.5983    1.7633   -0.7373 C   0  0  0

+    1.0306    3.4148   -0.4088 O   0  0  0

+   -2.0908    0.3101    0.5667 C   0  0  0

+    4.6894   -2.5189   -0.4423 C   0  0  0

+   -3.2371   -0.2893   -0.2065 C   0  0  0

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+   -0.7484    2.7730    0.0000 H   0  0  0

+   -1.6181    1.8086    0.0000 H   0  0  0

+    5.5140   -3.1206    0.0000 H   0  0  0

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+   -3.4719   -2.5850    0.0000 H   0  0  0

+   -2.6662   -1.6490    0.0000 H   0  0  0

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+   -5.6031   -2.8831    0.0000 H   0  0  0

+   -4.2635   -3.0316    0.0000 H   0  0  0

+   -5.7812    1.0891    0.0000 H   0  0  0

+   -6.5869    0.1531    0.0000 H   0  0  0

+   -6.9325   -0.7572    0.0000 H   0  0  0

+   -6.5749   -2.0608    0.0000 H   0  0  0

+  1  2  1  0

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+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+ 11 16  2  0

+ 15 17  1  0

+ 15 18  2  0

+ 17 19  1  0

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+ 21 23  1  0

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+ 22 23  1  0

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+ 21 43  1  0

+ 22 44  1  0

+ 22 45  1  0

+ 23 46  1  0

+ 23 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+61064-66-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -0.5927   -0.3238   -0.0009 C   0  0  0

+   -2.0723   -0.4330   -0.0006 C   0  0  0

+   -0.2272    1.0202   -0.0002 C   0  0  0

+    0.4002   -1.3067    0.0034 C   0  0  0

+   -2.6318    0.8417    0.0004 C   0  0  0

+   -2.9112   -1.5494   -0.0011 C   0  0  0

+   -1.4968    1.8363    0.0007 C   0  0  0

+    1.1024    1.3798    0.0001 C   0  0  0

+    1.7292   -0.9448    0.0019 C   0  0  0

+   -4.0017    0.9995    0.0004 C   0  0  0

+   -4.2802   -1.3820   -0.0007 C   0  0  0

+    2.0876    0.3986   -0.0004 C   0  0  0

+   -4.8268   -0.1111   -0.0005 C   0  0  0

+    3.4351    0.7620   -0.0002 N   0  0  0

+    4.6462   -0.4452   -0.0008 Cl  0  0  0

+    0.1346   -2.3164    0.0000 H   0  0  0

+   -2.5024   -2.5101    0.0000 H   0  0  0

+   -0.8529    2.6581    0.0000 H   0  0  0

+   -2.2551    2.5540    0.0000 H   0  0  0

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+    2.4694   -1.6812    0.0000 H   0  0  0

+   -4.4165    1.9576    0.0000 H   0  0  0

+   -4.9063   -2.2175    0.0000 H   0  0  0

+   -5.8638    0.0101    0.0000 H   0  0  0

+    3.7037    1.7709    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-51-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.4382   -0.1911   -0.2525 C   0  0  0

+    0.3952   -1.2712   -0.0312 C   0  0  0

+    0.0770    1.0918   -0.2490 C   0  0  0

+   -1.9076   -0.4123   -0.5037 C   0  0  0

+    1.7443   -1.0687    0.1936 C   0  0  0

+    1.4257    1.2943   -0.0243 C   0  0  0

+   -2.6691    0.2577    0.5029 O   0  0  0

+    2.2594    0.2139    0.1970 C   0  0  0

+    0.0134   -2.2207    0.0000 H   0  0  0

+   -0.5577    1.8946    0.0000 H   0  0  0

+   -2.7429   -1.0035    0.0000 H   0  0  0

+   -1.5255   -1.3616    0.0000 H   0  0  0

+    2.3789   -1.8715    0.0000 H   0  0  0

+    1.8074    2.2438    0.0000 H   0  0  0

+   -3.4374    0.9337    0.0000 H   0  0  0

+    3.2731    0.3543    0.0000 H   0  0  0

+  1  2  2  0

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+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+22433-76-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -1.0864    0.4966   -0.2426 C   0  0  0

+   -1.6939   -0.7362    0.1041 C   0  0  0

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+    0.4434   -1.8116   -0.0027 C   0  0  0

+   -3.7644    0.2788    0.2140 C   0  0  0

+    2.4298   -0.5491   -0.5657 N   0  0  0

+    3.1932    0.3200    0.1259 C   0  0  0

+    4.6572    0.4630   -0.2014 C   0  0  0

+    2.7019    0.9870    1.0118 O   0  0  0

+    0.7641    1.4557    0.0000 H   0  0  0

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+  1  2  1  0

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+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2519-30-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 76 76                          1 V2000

+   -6.8372    2.6335   -0.5725 C   0  0  0

+   -5.9070    3.5769   -0.0698 C   0  0  0

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+   -6.1485    8.3668    0.0000 H   0  0  0

+   -1.1382    3.4651    0.0000 H   0  0  0

+   -1.8788    0.0998    0.0000 H   0  0  0

+    2.5483   -0.2417    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+  8 14  1  0

+  9 15  1  0

+ 12 16  2  0

+ 12 17  2  0

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+ 26 27  1  0

+ 26 28  2  0

+ 27 29  1  0

+ 27 30  2  0

+ 28 31  1  0

+ 29 32  1  0

+ 29 33  2  0

+ 30 34  1  0

+ 32 35  1  0

+ 33 36  1  0

+ 34 37  1  0

+ 35 38  2  0

+ 37 39  2  0

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+ 38 42  1  0

+ 42 43  2  0

+ 42 44  1  0

+ 43 45  1  0

+ 44 46  2  0

+ 45 47  2  0

+ 47 48  1  0

+ 48 49  2  0

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+  7 11  2  0

+  9 13  1  0

+ 31 32  2  0

+ 34 36  2  0

+ 46 47  1  0

+  6 56  1  0

+  7 57  1  0

+  8 58  1  0

+ 10 59  1  0

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+ 36 68  1  0

+ 43 69  1  0

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+ 45 71  1  0

+ 46 72  1  0

+ 18 73  1  0

+ 25 74  1  0

+ 41 75  1  0

+ 51 76  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+121-44-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+    0.0005   -0.0041    0.0158 N   0  0  0

+    1.2030   -0.6428    0.5673 C   0  0  0

+   -1.1526   -0.7274    0.5680 C   0  0  0

+   -0.0481    1.3549    0.5715 C   0  0  0

+    2.1204   -1.0770   -0.5776 C   0  0  0

+   -2.0079   -1.2737   -0.5770 C   0  0  0

+   -0.1155    2.3707   -0.5707 C   0  0  0

+    0.4544   -1.1273    0.0000 H   0  0  0

+    1.2619   -1.5326    0.0000 H   0  0  0

+   -1.1877    0.1636    0.0000 H   0  0  0

+   -1.9429   -0.3144    0.0000 H   0  0  0

+    0.7438    0.9450    0.0000 H   0  0  0

+    0.6979    1.8433    0.0000 H   0  0  0

+    1.7389   -1.8830    0.0000 H   0  0  0

+    2.9264   -1.4585    0.0000 H   0  0  0

+    2.5019   -0.2710    0.0000 H   0  0  0

+   -2.4879   -0.5222    0.0000 H   0  0  0

+   -2.7594   -1.7537    0.0000 H   0  0  0

+   -1.5279   -2.0252    0.0000 H   0  0  0

+    0.7743    2.4297    0.0000 H   0  0  0

+   -0.1745    3.2605    0.0000 H   0  0  0

+   -1.0053    2.3117    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  7 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+81316-80-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+   -1.0038    0.3228    0.0161 C   0  0  0

+   -0.3472   -0.9117   -0.0258 C   0  0  0

+   -0.1059    1.3949    0.0513 C   0  0  0

+   -2.3940    0.4684    0.0166 C   0  0  0

+    1.0997   -0.6139   -0.0171 C   0  0  0

+   -1.1434   -2.0435   -0.0631 C   0  0  0

+    1.2481    0.8043    0.0306 C   0  0  0

+   -0.6502    2.6668    0.0939 C   0  0  0

+   -3.1671   -0.7044   -0.0270 C   0  0  0

+   -2.9073    1.7760    0.0603 C   0  0  0

+    2.2148   -1.4260   -0.0451 C   0  0  0

+   -2.5318   -1.9153   -0.0580 C   0  0  0

+    2.5069    1.3688    0.0481 C   0  0  0

+   -2.0351    2.8288    0.1000 C   0  0  0

+   -4.6456   -0.6308   -0.0286 N   0  3  0

+    3.4985   -0.8603   -0.0280 C   0  0  0

+    3.6460    0.5504    0.0183 C   0  0  0

+   -5.2951   -1.4136    0.6415 O   0  0  0

+   -5.2127    0.2126   -0.6999 O   0  5  0

+    4.6471   -1.6714   -0.0573 C   0  0  0

+    4.9373    1.1072    0.0339 C   0  0  0

+    5.8803   -1.0958   -0.0408 C   0  0  0

+    6.0251    0.2897    0.0041 C   0  0  0

+   -0.7037   -2.9952    0.0000 H   0  0  0

+   -0.0229    3.5068    0.0000 H   0  0  0

+   -3.9424    1.9419    0.0000 H   0  0  0

+    2.1026   -2.4683    0.0000 H   0  0  0

+   -3.1149   -2.7865    0.0000 H   0  0  0

+    2.6123    2.4118    0.0000 H   0  0  0

+   -2.4252    3.8019    0.0000 H   0  0  0

+    4.5538   -2.7156    0.0000 H   0  0  0

+    5.0614    2.1482    0.0000 H   0  0  0

+    6.7341   -1.7042    0.0000 H   0  0  0

+    6.9861    0.7086    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 11 16  2  0

+ 13 17  2  0

+ 15 18  2  0

+ 15 19  1  0

+ 16 20  1  0

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+ 21 23  2  0

+  5  7  2  0

+  9 12  2  0

+ 10 14  2  0

+ 16 17  1  0

+ 22 23  1  0

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+  8 25  1  0

+ 10 26  1  0

+ 11 27  1  0

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+ 13 29  1  0

+ 14 30  1  0

+ 20 31  1  0

+ 21 32  1  0

+ 22 33  1  0

+ 23 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2403-27-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.9995    1.4696   -0.0026 C   0  0  0

+   -2.1278    0.5395   -0.0030 C   0  0  0

+   -1.2004    2.6703    0.0026 O   0  0  0

+    0.3855    0.9518   -0.0022 C   0  0  0

+   -3.3930    1.0126    0.0022 C   0  0  0

+    1.4650    1.8373   -0.0017 C   0  0  0

+    0.6192   -0.4251    0.0036 C   0  0  0

+   -4.5281    0.0769    0.0018 C   0  0  0

+    2.7544    1.3481   -0.0009 C   0  0  0

+    1.9129   -0.9018    0.0044 C   0  0  0

+   -5.8398    0.5628    0.0072 C   0  0  0

+   -4.3014   -1.3038   -0.0099 C   0  0  0

+    2.9797   -0.0182   -0.0005 C   0  0  0

+   -6.8984   -0.3209    0.0068 C   0  0  0

+   -5.3705   -2.1740   -0.0102 C   0  0  0

+    4.7509   -0.6805    0.0001 Br  0  0  0

+   -6.6657   -1.6852    0.0010 C   0  0  0

+   -1.9564   -0.4850    0.0000 H   0  0  0

+   -3.5644    2.0371    0.0000 H   0  0  0

+    1.2973    2.8624    0.0000 H   0  0  0

+   -0.1800   -1.0886    0.0000 H   0  0  0

+    3.5583    2.0059    0.0000 H   0  0  0

+    2.0880   -1.9257    0.0000 H   0  0  0

+   -6.0160    1.5865    0.0000 H   0  0  0

+   -3.3301   -1.6721    0.0000 H   0  0  0

+   -7.8730    0.0383    0.0000 H   0  0  0

+   -5.2038   -3.1993    0.0000 H   0  0  0

+   -7.4672   -2.3459    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  2  0

+  6  4  2  0

+  7  4  1  0

+  8  5  1  0

+  9  6  1  0

+ 10  7  2  0

+ 11  8  2  0

+ 12  8  1  0

+ 13  9  2  0

+ 14 11  1  0

+ 15 12  2  0

+ 16 13  1  0

+ 17 14  2  0

+ 10 13  1  0

+ 15 17  1  0

+  2 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13558-31-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+    0.1494   -0.0895    0.4410 C   0  0  0

+   -1.2166   -0.6094    0.3112 C   0  0  0

+    0.3362    1.2993    0.3154 C   0  0  0

+    1.2867   -0.9913    0.7005 C   0  0  0

+   -2.2784    0.2834    0.0692 C   0  0  0

+   -1.4657   -1.9840    0.4264 C   0  0  0

+   -0.8261    2.1504    0.0641 C   0  0  0

+    1.6243    1.8649    0.4291 C   0  0  0

+    2.0003   -1.5616   -0.3741 C   0  0  0

+    1.6682   -1.2817    2.0106 C   0  0  0

+   -2.0589    1.6104   -0.0443 O   0  0  0

+   -3.5673   -0.2148   -0.0525 C   0  0  0

+   -2.7381   -2.4572    0.3038 C   0  0  0

+   -0.6577    3.4986   -0.0596 C   0  0  0

+    1.7878    3.2021    0.3054 C   0  0  0

+    3.0727   -2.4112   -0.1128 C   0  0  0

+    1.6134   -1.2598   -1.7667 C   0  0  0

+    2.7345   -2.1266    2.2476 C   0  0  0

+   -3.7969   -1.5783    0.0646 C   0  0  0

+    0.6313    4.0604    0.0551 C   0  0  0

+    3.4312   -2.6903    1.1923 C   0  0  0

+    2.2981   -1.8071   -2.7898 O   0  0  0

+    0.6777   -0.5179   -1.9899 O   0  0  0

+   -5.0899   -2.0731   -0.0580 N   0  0  0

+    0.7945    5.3722   -0.0654 N   0  0  0

+   -0.6811   -2.6408    0.0000 H   0  0  0

+    2.4454    1.2544    0.0000 H   0  0  0

+    2.2958   -0.4736    0.0000 H   0  0  0

+   -4.3601    0.4321    0.0000 H   0  0  0

+   -2.9096   -3.4660    0.0000 H   0  0  0

+   -1.4772    4.1113    0.0000 H   0  0  0

+    2.7281    3.6056    0.0000 H   0  0  0

+    2.4407   -3.2159    0.0000 H   0  0  0

+    3.3740   -1.3279    0.0000 H   0  0  0

+    4.2327   -3.3264    0.0000 H   0  0  0

+    3.0974   -2.4460    0.0000 H   0  0  0

+   -5.8844   -1.4283    0.0000 H   0  0  0

+   -5.2510   -3.0836    0.0000 H   0  0  0

+    0.9208    6.3876    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+  7 14  2  0

+  8 15  2  0

+  9 16  2  0

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+ 10 18  1  0

+ 12 19  2  0

+ 14 20  1  0

+ 16 21  1  0

+ 17 22  1  0

+ 17 23  2  0

+ 19 24  1  0

+ 20 25  2  0

+  7 11  1  0

+ 13 19  1  0

+ 15 20  1  0

+ 18 21  2  0

+  6 26  1  0

+  8 27  1  0

+ 10 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 18 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 24 37  1  0

+ 24 38  1  0

+ 25 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+23703-14-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.8873   -0.1427   -0.1468 C   0  0  0

+   -2.3561    0.0122   -0.0026 C   0  0  0

+   -0.1401    0.8426   -0.7886 C   0  0  0

+   -0.2496   -1.2715    0.3642 C   0  0  0

+   -3.1945   -1.0883   -0.1664 C   0  0  0

+   -2.9013    1.2577    0.3029 C   0  0  0

+    1.2259    0.6934   -0.9200 C   0  0  0

+    1.1165   -1.4104    0.2272 C   0  0  0

+   -4.5600   -0.9387   -0.0306 C   0  0  0

+   -4.2678    1.3959    0.4364 C   0  0  0

+    1.8528   -0.4316   -0.4161 C   0  0  0

+   -5.0961    0.3008    0.2675 C   0  0  0

+    3.3444   -0.5889   -0.5626 C   0  0  0

+    4.0440    0.0313    0.6485 C   0  0  0

+    5.5584   -0.1284    0.4997 C   0  0  0

+    4.8872    1.1007    0.2156 O   0  0  0

+   -0.5474    1.7885    0.0000 H   0  0  0

+   -0.8131   -2.1335    0.0000 H   0  0  0

+   -2.7884   -2.0347    0.0000 H   0  0  0

+   -2.2950    2.0901    0.0000 H   0  0  0

+    1.7951    1.5516    0.0000 H   0  0  0

+    1.5291   -2.3539    0.0000 H   0  0  0

+   -5.1716   -1.7673    0.0000 H   0  0  0

+   -4.6795    2.3399    0.0000 H   0  0  0

+   -6.1186    0.4237    0.0000 H   0  0  0

+    2.9895   -1.5556    0.0000 H   0  0  0

+    4.1951   -1.1693    0.0000 H   0  0  0

+    3.2951    0.7382    0.0000 H   0  0  0

+    5.6577   -1.1534    0.0000 H   0  0  0

+    6.5428    0.1742    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  2  0

+  9 12  2  0

+ 11 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 14 16  1  0

+  8 11  1  0

+ 10 12  1  0

+ 15 16  1  0

+  3 17  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+626-15-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -2.1982   -0.2002   -1.1959 C   0  0  0

+   -3.5826   -0.5300    0.1605 Br  0  0  0

+   -1.0518    0.5522   -0.5708 C   0  0  0

+   -0.0004   -0.1399    0.0001 C   0  0  0

+   -1.0489    1.9347   -0.5735 C   0  0  0

+    1.0513    0.5503    0.5736 C   0  0  0

+    0.0025    2.6248   -0.0002 C   0  0  0

+    2.1976   -0.2043    1.1962 C   0  0  0

+    1.0516    1.9325    0.5756 C   0  0  0

+    3.5821   -0.5297   -0.1613 Br  0  0  0

+   -2.3764   -1.2135    0.0000 H   0  0  0

+   -1.3387   -0.7658    0.0000 H   0  0  0

+   -0.0011   -1.1688    0.0000 H   0  0  0

+   -1.9538    2.4244    0.0000 H   0  0  0

+    0.0038    3.6537    0.0000 H   0  0  0

+    1.3382   -0.7700    0.0000 H   0  0  0

+    2.3774   -1.2173    0.0000 H   0  0  0

+    1.9576    2.4200    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  5  2  0

+  8  6  1  0

+  9  6  2  0

+ 10  8  1  0

+  7  9  1  0

+  1 11  1  0

+  1 12  1  0

+  4 13  1  0

+  5 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+61166-05-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.1317   -0.1775   -0.0028 C   0  0  0

+   -1.5011   -0.7242   -0.0015 C   0  0  0

+   -0.2609    1.2192   -0.0010 C   0  0  0

+    1.1333   -0.7606   -0.0001 C   0  0  0

+   -2.3695    0.3778    0.0009 C   0  0  0

+   -2.0166   -2.0178   -0.0023 C   0  0  0

+   -1.6083    1.5330    0.0012 N   0  0  0

+    0.8845    2.0097   -0.0017 C   0  0  0

+    2.2558    0.0389   -0.0018 C   0  0  0

+   -3.7440    0.1622    0.0019 C   0  0  0

+   -3.3815   -2.2112   -0.0007 C   0  0  0

+   -2.1513    2.8936    0.0043 C   0  0  0

+    2.1299    1.4197   -0.0040 C   0  0  0

+    3.6010   -0.5788    0.0010 N   0  3  0

+   -4.2409   -1.1236    0.0004 C   0  0  0

+    4.5946    0.1256   -0.0005 O   0  0  0

+    3.7142   -1.7915    0.0049 O   0  5  0

+    1.2304   -1.7960    0.0000 H   0  0  0

+   -1.3740   -2.8354    0.0000 H   0  0  0

+    0.8005    3.0462    0.0000 H   0  0  0

+   -4.3969    0.9716    0.0000 H   0  0  0

+   -3.7679   -3.1767    0.0000 H   0  0  0

+   -1.1855    3.2790    0.0000 H   0  0  0

+   -2.5367    3.8594    0.0000 H   0  0  0

+   -3.1171    2.5082    0.0000 H   0  0  0

+    2.9825    2.0151    0.0000 H   0  0  0

+   -5.2691   -1.2790    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

+  7 12  1  0

+  8 13  2  0

+  9 14  1  0

+ 10 15  1  0

+ 14 16  2  0

+ 14 17  1  0

+  5  7  1  0

+  9 13  1  0

+ 11 15  2  0

+  4 18  1  0

+  6 19  1  0

+  8 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+576-24-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.2888   -0.2996   -0.0021 C   0  0  0

+   -1.6392    0.0204   -0.0012 C   0  0  0

+    0.6592    0.7082   -0.0007 C   0  0  0

+    0.2104   -1.9623    0.0023 Cl  0  0  0

+   -2.0346    1.3501    0.0011 C   0  0  0

+   -2.5729   -0.9674   -0.0030 O   0  0  0

+    0.2608    2.0332    0.0015 C   0  0  0

+    2.3490    0.3102   -0.0013 Cl  0  0  0

+   -1.0843    2.3530    0.0024 C   0  0  0

+   -3.0438    1.5914    0.0000 H   0  0  0

+   -3.2857   -1.7215    0.0000 H   0  0  0

+    0.9727    2.7882    0.0000 H   0  0  0

+   -1.3805    3.3475    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  2  0

+  7  9  1  0

+  5 10  1  0

+  6 11  1  0

+  7 12  1  0

+  9 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5926-90-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+   -3.6276    0.3111   -0.4280 C   0  0  0

+   -4.8556   -0.5666   -0.1779 C   0  0  0

+   -4.4350    0.4411    0.7439 O   0  0  0

+   -2.3603   -0.4765   -0.0894 C   0  0  0

+   -1.2134    0.3433   -0.3230 O   0  0  0

+   -0.0683   -0.4442    0.0097 C   0  0  0

+    1.2008    0.3792   -0.2193 C   0  0  0

+    2.4269   -0.4638    0.1369 C   0  0  0

+    3.6959    0.3596   -0.0921 C   0  0  0

+    4.9220   -0.4835    0.2641 C   0  0  0

+    6.1911    0.3399    0.0352 C   0  0  0

+   -3.2367    1.3564    0.0000 H   0  0  0

+   -5.9698   -0.5033    0.0000 H   0  0  0

+   -4.5452   -1.6385    0.0000 H   0  0  0

+   -3.0685   -1.3390    0.0000 H   0  0  0

+   -1.5980   -1.2916    0.0000 H   0  0  0

+   -0.8153   -1.2733    0.0000 H   0  0  0

+    0.6562   -1.2931    0.0000 H   0  0  0

+    1.9478    1.2084    0.0000 H   0  0  0

+    0.4763    1.2281    0.0000 H   0  0  0

+    1.6799   -1.2930    0.0000 H   0  0  0

+    3.1514   -1.3126    0.0000 H   0  0  0

+    4.4429    1.1887    0.0000 H   0  0  0

+    2.9714    1.2085    0.0000 H   0  0  0

+    4.1750   -1.3126    0.0000 H   0  0  0

+    5.6465   -1.3324    0.0000 H   0  0  0

+    6.7985   -0.5963    0.0000 H   0  0  0

+    7.1273    0.9473    0.0000 H   0  0  0

+    5.5837    1.2761    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  6  7  1  0

+  7  8  1  0

+  8  9  1  0

+  9 10  1  0

+ 10 11  1  0

+  2  3  1  0

+  1 12  1  0

+  2 13  1  0

+  2 14  1  0

+  4 15  1  0

+  4 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24471-48-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.0587   -0.0156   -0.0901 C   0  0  0

+   -1.4092   -0.0894   -0.0014 C   0  0  0

+    0.6957    1.3136   -0.1054 C   0  0  0

+    0.7744   -1.1135   -0.1482 C   0  0  0

+   -2.1730    1.1694    0.0680 C   0  0  0

+   -2.0137   -1.2536    0.0152 C   0  0  0

+    2.0058    1.3975   -0.1841 C   0  0  0

+   -0.1456    2.5175   -0.0329 C   0  0  0

+    2.2413   -1.0160   -0.2364 C   0  0  0

+    0.1007   -2.4230   -0.1249 C   0  0  0

+   -1.4536    2.4518    0.0462 C   0  0  0

+   -3.4849    1.1215    0.1477 C   0  0  0

+   -1.2149   -2.4889   -0.0551 C   0  0  0

+   -3.4829   -1.3037    0.1046 C   0  0  0

+    2.8169    0.1688   -0.2557 C   0  0  0

+   -4.1719   -0.1825    0.1666 C   0  0  0

+    4.3179    0.2688   -0.3463 C   0  0  0

+    4.9078   -0.3923    0.7749 O   0  0  0

+    2.4968    2.3844    0.0000 H   0  0  0

+    0.3392    3.5075    0.0000 H   0  0  0

+    2.8568   -1.9304    0.0000 H   0  0  0

+    0.6982   -3.3493    0.0000 H   0  0  0

+   -2.0343    3.3887    0.0000 H   0  0  0

+   -4.0716    2.0547    0.0000 H   0  0  0

+   -1.7174   -3.4700    0.0000 H   0  0  0

+   -4.0044   -2.2748    0.0000 H   0  0  0

+   -5.2736   -0.2189    0.0000 H   0  0  0

+    5.2811    0.8049    0.0000 H   0  0  0

+    4.0057    1.3260    0.0000 H   0  0  0

+    5.6417   -1.2148    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

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+  7 15  1  0

+ 12 16  1  0

+ 15 17  1  0

+ 17 18  1  0

+  8 11  2  0

+  9 15  2  0

+ 10 13  2  0

+ 14 16  2  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

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+ 13 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109-83-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.1829   -0.7500   -0.2472 C   0  0  0

+   -1.2623   -0.6428    0.2436 C   0  0  0

+    0.9793    0.3391    0.3337 N   0  0  0

+   -1.8098    0.6144   -0.1583 O   0  0  0

+    2.3481    0.1787   -0.1748 C   0  0  0

+   -0.0820   -1.7464    0.0000 H   0  0  0

+    1.1132   -1.1944    0.0000 H   0  0  0

+   -2.2615   -0.8970    0.0000 H   0  0  0

+   -1.1722   -1.6699    0.0000 H   0  0  0

+    0.5670    1.2841    0.0000 H   0  0  0

+   -2.2215    1.5597    0.0000 H   0  0  0

+    2.2281   -0.8453    0.0000 H   0  0  0

+    3.3721    0.0587    0.0000 H   0  0  0

+    2.4681    1.2027    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  1  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84-61-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 50 52                          1 V2000

+    0.7111   -1.9003   -0.0783 C   0  0  0

+   -0.6858   -1.8241    0.0784 C   0  0  0

+    1.4893   -0.6881   -0.4112 C   0  0  0

+    1.3560   -3.1231    0.0880 C   0  0  0

+   -1.3838   -0.5317   -0.0900 C   0  0  0

+   -1.4063   -2.9735    0.3924 C   0  0  0

+    2.4955   -0.2921    0.3920 O   0  0  0

+    1.2214   -0.0495   -1.4089 O   0  0  0

+    0.6249   -4.2525    0.4048 C   0  0  0

+   -2.7297   -0.4843   -0.0610 O   0  0  0

+   -0.7436    0.4872   -0.2545 O   0  0  0

+   -0.7494   -4.1797    0.5485 C   0  0  0

+    3.2599    0.8984    0.0650 C   0  0  0

+   -3.4151    0.7850   -0.2264 C   0  0  0

+    3.7639    1.5508    1.3539 C   0  0  0

+    4.4530    0.5135   -0.8120 C   0  0  0

+   -4.7757    0.5479   -0.8848 C   0  0  0

+   -3.6179    1.4373    1.1426 C   0  0  0

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+    5.2584    1.7679   -1.1566 C   0  0  0

+   -5.4979    1.8854   -1.0591 C   0  0  0

+   -4.3401    2.7748    0.9684 C   0  0  0

+    5.7624    2.4203    0.1323 C   0  0  0

+   -5.7007    2.5376    0.3099 C   0  0  0

+    2.3861   -3.1691    0.0000 H   0  0  0

+   -2.4370   -2.9419    0.0000 H   0  0  0

+    1.0934   -5.1710    0.0000 H   0  0  0

+   -1.2993   -5.0520    0.0000 H   0  0  0

+    2.4173    1.4927    0.0000 H   0  0  0

+   -2.4647    1.1849    0.0000 H   0  0  0

+    4.1829    0.6086    0.0000 H   0  0  0

+    4.7920    1.4723    0.0000 H   0  0  0

+    4.0531   -0.4369    0.0000 H   0  0  0

+    5.3654    0.0332    0.0000 H   0  0  0

+   -5.7304    0.1582    0.0000 H   0  0  0

+   -4.4907   -0.4431    0.0000 H   0  0  0

+   -2.5995    1.2755    0.0000 H   0  0  0

+   -3.0216    2.2785    0.0000 H   0  0  0

+    4.9692    3.7556    0.0000 H   0  0  0

+    3.6569    3.2855    0.0000 H   0  0  0

+    4.8394    2.7101    0.0000 H   0  0  0

+    4.2303    1.8464    0.0000 H   0  0  0

+   -6.5163    2.0472    0.0000 H   0  0  0

+   -6.0942    1.0442    0.0000 H   0  0  0

+   -3.3855    3.1645    0.0000 H   0  0  0

+   -4.6252    3.7658    0.0000 H   0  0  0

+    6.6455    1.8879    0.0000 H   0  0  0

+    6.1897    3.3587    0.0000 H   0  0  0

+   -5.9213    3.5449    0.0000 H   0  0  0

+   -6.6976    2.2740    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  2  0

+  7 13  1  0

+ 10 14  1  0

+ 13 15  1  0

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+ 21 24  1  0

+  9 12  1  0

+ 20 23  1  0

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+  9 27  1  0

+ 12 28  1  0

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+ 22 45  1  0

+ 22 46  1  0

+ 23 47  1  0

+ 23 48  1  0

+ 24 49  1  0

+ 24 50  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+64-67-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    0.0000   -0.5880    0.0002 S   0  0  0

+   -1.0436    0.3132    0.6444 O   0  0  0

+    1.0436    0.3129   -0.6446 O   0  0  0

+    0.6634   -1.2399    1.0745 O   0  0  0

+   -0.6634   -1.2405   -1.0738 O   0  0  0

+   -2.0456    0.5575   -0.3446 C   0  0  0

+    2.0456    0.5577    0.3443 C   0  0  0

+   -3.1310    1.4625    0.2417 C   0  0  0

+    3.1310    1.4624   -0.2425 C   0  0  0

+   -2.8370    0.1209    0.0000 H   0  0  0

+   -1.9262   -0.3384    0.0000 H   0  0  0

+    1.9264   -0.3382    0.0000 H   0  0  0

+    2.8370    0.1212    0.0000 H   0  0  0

+   -2.5522    2.1567    0.0000 H   0  0  0

+   -3.8252    2.0413    0.0000 H   0  0  0

+   -3.7098    0.7683    0.0000 H   0  0  0

+    3.7097    0.7681    0.0000 H   0  0  0

+    3.8253    2.0411    0.0000 H   0  0  0

+    2.5523    2.1567    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  6  8  1  0

+  7  9  1  0

+  6 10  1  0

+  6 11  1  0

+  7 12  1  0

+  7 13  1  0

+  8 14  1  0

+  8 15  1  0

+  8 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+93-52-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    1.7162    0.4308    0.2137 C   0  0  0

+    0.2500    0.2091    0.4824 C   0  0  0

+    2.5566    0.8175    1.2412 C   0  0  0

+    2.2219    0.2421   -1.0587 C   0  0  0

+   -0.5769    1.1618   -0.3834 C   0  0  0

+   -0.2223   -1.6490    0.0470 Br  0  0  0

+    3.9012    1.0209    0.9948 C   0  0  0

+    3.5670    0.4456   -1.3052 C   0  0  0

+   -2.4896    0.8725   -0.0328 Br  0  0  0

+    4.4060    0.8377   -0.2792 C   0  0  0

+   -0.7065   -0.0178    0.0000 H   0  0  0

+    2.2748    1.7593    0.0000 H   0  0  0

+    2.1203   -0.7357    0.0000 H   0  0  0

+    0.2730    1.6559    0.0000 H   0  0  0

+   -0.9032    2.0891    0.0000 H   0  0  0

+    3.9984    1.9991    0.0000 H   0  0  0

+    3.8516   -0.4953    0.0000 H   0  0  0

+    5.3881    0.8815    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+  8 10  2  0

+  2 11  1  0

+  3 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  7 16  1  0

+  8 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98114-61-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 13                          1 V2000

+   -3.4245   -0.9821   -0.4531 C   0  0  0

+   -4.4646   -0.1629    0.1740 N   0  0  0

+   -2.2825   -1.2048    0.5404 C   0  0  0

+   -4.7880    0.9745   -0.3414 N   0  0  0

+   -1.1963   -2.0603   -0.1145 C   0  0  0

+   -5.6528    1.6556    0.1800 O   0  0  0

+    7.7489    0.3363   -0.0053 K   0  3  0

+   -4.1860   -1.4367    0.0000 H   0  0  0

+   -3.2720   -1.8558    0.0000 H   0  0  0

+   -1.5210   -0.7502    0.0000 H   0  0  0

+   -2.4350   -0.3311    0.0000 H   0  0  0

+   -1.7450   -2.7570    0.0000 H   0  0  0

+   -0.4996   -2.6090    0.0000 H   0  0  0

+   -0.6476   -1.3636    0.0000 H   0  0  0

+   -6.3495    2.2043    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  2  0

+  3  5  1  0

+  4  6  1  0

+  1  8  1  0

+  1  9  1  0

+  3 10  1  0

+  3 11  1  0

+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+85815-37-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 60 59                          1 V2000

+   -3.8709   -0.4769    0.6364 N   0  0  0

+   -2.6658    0.1556    0.9524 C   0  0  0

+   -4.0728   -1.3932   -0.3362 C   0  0  0

+   -5.1099   -0.2903    1.2708 N   0  0  0

+   -2.2581    1.2926    0.2380 C   0  0  0

+   -1.8701   -0.3342    1.9772 C   0  0  0

+   -5.3292   -1.7436   -0.3138 N   0  0  0

+   -3.0262   -1.9199   -1.2840 C   0  0  0

+   -5.9700   -1.0788    0.6600 C   0  0  0

+   -3.0994    1.8263   -0.8502 C   0  0  0

+   -1.0516    1.9164    0.5636 C   0  0  0

+   -0.6790    0.2923    2.2891 C   0  0  0

+   -2.5480   -3.2209   -0.8095 N   0  0  0

+   -7.4041   -1.2121    0.9943 C   0  0  0

+   -4.4385    2.3718   -0.5488 C   0  0  0

+   -2.6904    1.8170   -1.9952 O   0  0  0

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+   -1.6030   -3.8855   -1.5034 C   0  0  0

+   -7.8011   -2.1161    1.9118 N   0  0  0

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+   -5.2337    2.8895   -1.5758 C   0  0  0

+   -4.9190    2.3677    0.7627 C   0  0  0

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+   -8.0177   -3.5109    1.5198 C   0  0  0

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+   -6.4846    3.3972   -1.2858 C   0  0  0

+   -4.6498    2.8945   -3.2107 Cl  0  0  0

+   -6.1704    2.8782    1.0370 C   0  0  0

+   -0.0909   -5.7371   -1.9392 N   0  0  0

+   -6.9506    3.3941    0.0167 C   0  0  0

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+   -1.8995   -1.2045    0.0000 H   0  0  0

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+   -8.1513   -4.3714    0.0000 H   0  0  0

+   -7.1572   -3.6445    0.0000 H   0  0  0

+   -7.2436   -1.3015    0.0000 H   0  0  0

+   -8.4182   -0.9315    0.0000 H   0  0  0

+   -8.7882   -2.1061    0.0000 H   0  0  0

+   -6.3206    4.2524    0.0000 H   0  0  0

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+   -0.0409   -6.6065    0.0000 H   0  0  0

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+   -7.7853    3.6421    0.0000 H   0  0  0

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+   21.6317   -0.2426    0.0000 H   0  0  0

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+ 33 56  1  0

+ 33 57  1  0

+ 34 58  1  0

+ 34 59  1  0

+ 35 60  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+575-44-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.4340    0.4330    0.0019 C   0  0  0

+   -0.0899   -0.8837    0.0005 C   0  0  0

+    1.8311    0.6199    0.0016 C   0  0  0

+   -0.4466    1.5275   -0.0023 C   0  0  0

+   -1.4823   -1.0714    0.0008 C   0  0  0

+    0.7912   -1.9787   -0.0016 C   0  0  0

+    2.6610   -0.4786   -0.0001 C   0  0  0

+    2.3541    1.8731    0.0025 O   0  0  0

+   -1.7898    1.3130   -0.0076 C   0  0  0

+   -2.3100    0.0150    0.0024 C   0  0  0

+    2.1362   -1.7679   -0.0023 C   0  0  0

+   -3.6564   -0.1678    0.0026 O   0  0  0

+   -0.0715    2.5018    0.0000 H   0  0  0

+   -1.8820   -2.0359    0.0000 H   0  0  0

+    0.4148   -2.9525    0.0000 H   0  0  0

+    3.6962   -0.3430    0.0000 H   0  0  0

+    2.7562    2.8366    0.0000 H   0  0  0

+   -2.4414    2.1287    0.0000 H   0  0  0

+    2.7844   -2.5863    0.0000 H   0  0  0

+   -4.6909   -0.3083    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

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+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68006-83-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.1194   -0.4042   -0.0016 C   0  0  0

+   -1.3520   -0.4819   -0.0010 C   0  0  0

+    0.4497    0.9597   -0.0003 C   0  0  0

+    1.1351   -1.3610    0.0018 C   0  0  0

+   -1.8171    0.8416    0.0008 C   0  0  0

+   -2.2585   -1.5393   -0.0021 C   0  0  0

+   -0.7216    1.6883    0.0011 N   0  0  0

+    1.7255    1.3301   -0.0002 N   0  0  0

+    2.4454   -0.9246   -0.0003 C   0  0  0

+   -3.1872    1.0824    0.0018 C   0  0  0

+   -3.6124   -1.2808   -0.0015 C   0  0  0

+    2.7067    0.4440   -0.0013 C   0  0  0

+    3.5794   -1.9171    0.0033 C   0  0  0

+   -4.0735    0.0266    0.0011 C   0  0  0

+    4.0239    0.8861   -0.0016 N   0  0  0

+    0.9107   -2.3786    0.0000 H   0  0  0

+   -1.9142   -2.5228    0.0000 H   0  0  0

+   -0.7745    2.7290    0.0000 H   0  0  0

+   -3.5438    2.0616    0.0000 H   0  0  0

+   -4.2918   -2.0709    0.0000 H   0  0  0

+    2.8931   -2.7012    0.0000 H   0  0  0

+    4.3635   -2.6034    0.0000 H   0  0  0

+    4.2657   -1.1330    0.0000 H   0  0  0

+   -5.0988    0.2128    0.0000 H   0  0  0

+    4.8050    0.1963    0.0000 H   0  0  0

+    4.2307    1.9074    0.0000 H   0  0  0

+  1  2  1  0

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+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+37393-11-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 68 72                          1 V2000

+   -0.1767   -1.8053    0.4760 C   0  0  0

+    0.2527   -3.1178    0.1973 C   0  0  0

+    0.7591   -0.7892    0.6186 C   0  0  0

+   -1.6193   -1.5120    0.6095 C   0  0  0

+   -0.7328   -4.1996    0.0444 C   0  0  0

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+    2.1174   -1.0695    0.4861 C   0  0  0

+   -2.6082   -2.5984    0.4501 C   0  0  0

+   -1.9910   -0.3805    0.8502 O   0  0  0

+   -2.1759   -3.9094    0.1831 C   0  0  0

+   -0.3606   -5.3318   -0.1964 O   0  0  0

+    2.5438   -2.3590    0.2121 C   0  0  0

+    2.0433   -4.6469   -0.2011 O   0  0  0

+    3.0283   -0.0733    0.6258 O   0  0  0

+   -3.9693   -2.3326    0.5739 C   0  0  0

+   -3.1134   -4.9280    0.0401 C   0  0  0

+    4.0162   -2.6480    0.0719 C   0  0  0

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+   -4.8880   -3.3561    0.4231 C   0  0  0

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+    4.4090    2.4209    0.3933 C   0  0  2

+    5.6033    0.4794   -0.4168 O   0  0  0

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+    3.1211    3.2250    0.1831 C   0  0  2

+    5.5373    3.2905    0.2803 O   0  0  0

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+   -5.1361    2.1336   -1.3337 O   0  0  0

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+    0.4406    0.2000    0.0000 H   0  0  0

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+  1  2  2  0

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+ 37 65  1  0

+ 38 66  1  0

+ 39 67  1  0

+ 40 68  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+37515-51-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 34                          1 V2000

+    0.2195    0.8085    0.0022 C   0  0  0

+   -0.5234   -0.3872    0.0012 C   0  0  0

+    1.6824    0.7370    0.0017 C   0  0  0

+   -0.4399    2.0507   -0.0021 C   0  0  0

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+   -3.9947    1.0682    0.0022 C   0  0  0

+   -4.1442   -1.3234   -0.0010 C   0  0  0

+    2.0644   -2.9590   -0.0015 O   0  0  0

+    4.4443    0.5330   -0.0006 C   0  0  0

+   -4.7458   -0.0692    0.0010 C   0  0  0

+    0.1291    2.9325    0.0000 H   0  0  0

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+  1  2  1  0

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+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-07-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.7492   -0.0001    0.0042 C   0  0  0

+    1.4402   -1.1971    0.0031 C   0  0  0

+    1.4406    1.1972    0.0032 C   0  0  0

+   -0.7577    0.0000    0.0002 C   0  0  0

+    2.8228   -1.1972    0.0010 C   0  0  0

+    2.8227    1.1971    0.0010 C   0  0  0

+   -1.3587    1.6999    0.0027 Cl  0  0  0

+   -1.3549   -0.8463   -1.4756 Cl  0  0  0

+   -1.3627   -0.8535    1.4687 Cl  0  0  0

+    3.5139   -0.0002   -0.0001 C   0  0  0

+    0.9218   -2.0949    0.0000 H   0  0  0

+    0.9223    2.0951    0.0000 H   0  0  0

+    3.3411   -2.0951    0.0000 H   0  0  0

+    3.3411    2.0949    0.0000 H   0  0  0

+    4.5507   -0.0002    0.0000 H   0  0  0

+  1  2  2  0

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+  6 10  1  0

+  2 11  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107-02-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.7055   -0.4215    0.0000 C   0  0  0

+   -0.4957    0.4129    0.0000 C   0  0  0

+    1.9129    0.1471    0.0000 C   0  0  0

+   -1.5934   -0.1040    0.0000 O   0  0  0

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+  1  2  1  0

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+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75464-10-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 37                          1 V2000

+   -1.2313   -0.0001    0.1024 C   0  0  0

+   -0.4817   -1.2564    0.0663 C   0  0  0

+   -0.4817    1.2565    0.0665 C   0  0  0

+   -2.6358   -0.0001    0.1642 C   0  0  0

+    0.9336   -1.2232   -0.0018 C   0  0  0

+   -1.1473   -2.4872    0.0986 C   0  0  0

+    0.9333    1.2234   -0.0016 C   0  0  0

+   -1.1474    2.4872    0.0982 C   0  0  0

+   -3.4460   -0.0002   -1.1065 C   0  0  0

+   -3.1968   -0.0002    1.2428 O   0  0  0

+    1.6194    0.0000   -0.0337 C   0  0  0

+    1.6456   -2.4436   -0.0362 C   0  0  0

+   -0.4345   -3.6500    0.0647 C   0  0  0

+    1.6453    2.4438   -0.0357 C   0  0  0

+   -0.4348    3.6501    0.0635 C   0  0  0

+   -4.9364   -0.0002   -0.7610 C   0  0  0

+    2.9693    0.0000   -0.0976 O   0  0  0

+    0.9541   -3.6349   -0.0030 C   0  0  0

+    3.0007   -2.4421   -0.1009 O   0  0  0

+    0.9538    3.6351   -0.0023 C   0  0  0

+    3.0005    2.4423   -0.1004 O   0  0  0

+   -2.1963   -2.5156    0.0000 H   0  0  0

+   -2.1964    2.5155    0.0000 H   0  0  0

+   -3.9707   -0.9090    0.0000 H   0  0  0

+   -2.9212   -0.9090    0.0000 H   0  0  0

+   -0.9422   -4.5684    0.0000 H   0  0  0

+   -0.9426    4.5685    0.0000 H   0  0  0

+   -4.9364    1.0492    0.0000 H   0  0  0

+   -5.9858   -0.0002    0.0000 H   0  0  0

+   -4.9364   -1.0496    0.0000 H   0  0  0

+    4.0187    0.0000    0.0000 H   0  0  0

+    1.4827   -4.5415    0.0000 H   0  0  0

+    4.0501   -2.4409    0.0000 H   0  0  0

+    1.4823    4.5417    0.0000 H   0  0  0

+    4.0499    2.4411    0.0000 H   0  0  0

+  1  2  2  0

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+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98151-92-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+   -0.0441   -0.1130   -0.0013 C   0  0  0

+   -1.4006    0.2579   -0.0010 C   0  0  0

+    0.9559    0.8744    0.0002 C   0  0  0

+    0.3117   -1.5330    0.0028 C   0  0  0

+   -2.4049   -0.7347   -0.0016 C   0  0  0

+   -1.7422    1.6300    0.0005 C   0  0  0

+    2.3534    0.4459   -0.0002 C   0  0  0

+    0.5906    2.2333    0.0017 C   0  0  0

+    1.6444   -1.9069    0.0021 C   0  0  0

+   -0.7705   -2.5176    0.0072 C   0  0  0

+   -3.7497   -0.3302   -0.0012 C   0  0  0

+   -2.0579   -2.1068   -0.0021 C   0  0  0

+   -0.7163    2.6004    0.0011 C   0  0  0

+   -3.0960    1.9937    0.0008 C   0  0  0

+    2.6619   -0.9380   -0.0021 C   0  0  0

+    3.3918    1.3851    0.0008 C   0  0  0

+   -4.0717    1.0235   -0.0002 C   0  0  0

+   -4.7618   -1.2847   -0.0023 N   0  0  0

+    4.0141   -1.3350   -0.0029 C   0  0  0

+    4.6882    0.9639   -0.0001 C   0  0  0

+    4.9968   -0.3942   -0.0019 C   0  0  0

+    1.3399    2.9742    0.0000 H   0  0  0

+    1.8987   -2.9295    0.0000 H   0  0  0

+   -0.5460   -3.5472    0.0000 H   0  0  0

+   -2.8255   -2.8288    0.0000 H   0  0  0

+   -0.9687    3.6235    0.0000 H   0  0  0

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+   -5.7712   -0.9823    0.0000 H   0  0  0

+   -4.5190   -2.3101    0.0000 H   0  0  0

+    4.2636   -2.3588    0.0000 H   0  0  0

+    5.4663    1.6745    0.0000 H   0  0  0

+    6.0060   -0.6974    0.0000 H   0  0  0

+  1  2  1  0

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+ 18 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+86451-37-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+   -0.0326    0.7620   -0.7481 C   0  0  0

+   -1.1315    0.1747    0.1397 C   0  0  0

+    1.2745    0.5183   -0.1329 N   0  0  0

+   -2.4966    0.4292   -0.5028 C   0  0  0

+   -0.9273   -1.2324    0.2825 O   0  0  0

+    1.9266   -0.5598   -0.4094 N   0  0  0

+    1.8410    1.4990    0.7964 C   0  0  0

+   -3.5230   -0.1193    0.3264 O   0  0  0

+    3.0132   -0.7624    0.1021 O   0  0  0

+    0.4037    1.5943    0.0000 H   0  0  0

+   -0.6997    1.4239    0.0000 H   0  0  0

+   -1.2750    1.1034    0.0000 H   0  0  0

+   -2.0602    1.2615    0.0000 H   0  0  0

+   -3.1637    1.0911    0.0000 H   0  0  0

+   -0.7923   -2.1624    0.0000 H   0  0  0

+    2.6547    1.0289    0.0000 H   0  0  0

+    2.3111    2.3127    0.0000 H   0  0  0

+    1.0273    1.9691    0.0000 H   0  0  0

+   -4.3518   -0.5622    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  4 14  1  0

+  5 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6606-59-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 39                          1 V2000

+   -4.3210   -0.2252    0.0000 O   0  0  0

+   -5.5219    0.3870    0.0000 C   0  0  0

+   -3.1031    0.5654    0.0000 C   0  0  0

+   -6.7545   -0.4131    0.0000 C   0  0  0

+   -5.5853    1.6007    0.0000 O   0  0  0

+   -1.8899   -0.3669    0.0000 C   0  0  0

+   -6.6759   -1.9181    0.0000 C   0  0  0

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+   -0.6066    0.4661    0.0000 C   0  0  0

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+    3.1031   -0.5654    0.0000 C   0  0  0

+    4.3210    0.2252    0.0000 O   0  0  0

+    5.5219   -0.3870    0.0000 C   0  0  0

+    6.7545    0.4131    0.0000 C   0  0  0

+    5.5853   -1.6007    0.0000 O   0  0  0

+    6.6759    1.9181    0.0000 C   0  0  0

+    7.9402   -0.1913    0.0000 C   0  0  0

+   -2.3371    1.3578    0.0000 H   0  0  0

+   -3.8038    1.4161    0.0000 H   0  0  0

+   -2.6559   -1.1593    0.0000 H   0  0  0

+   -1.1892   -1.2176    0.0000 H   0  0  0

+   -7.7765   -1.9756    0.0000 H   0  0  0

+   -6.6184   -3.0187    0.0000 H   0  0  0

+   -5.5753   -1.8606    0.0000 H   0  0  0

+   -7.9977    1.2919    0.0000 H   0  0  0

+   -8.8646   -0.4088    0.0000 H   0  0  0

+    0.1594    1.2585    0.0000 H   0  0  0

+   -1.3073    1.3168    0.0000 H   0  0  0

+   -0.1594   -1.2585    0.0000 H   0  0  0

+    1.3073   -1.3168    0.0000 H   0  0  0

+    2.6559    1.1593    0.0000 H   0  0  0

+    1.1892    1.2176    0.0000 H   0  0  0

+    2.3371   -1.3578    0.0000 H   0  0  0

+    3.8038   -1.4161    0.0000 H   0  0  0

+    7.7765    1.9756    0.0000 H   0  0  0

+    6.6184    3.0187    0.0000 H   0  0  0

+    5.5753    1.8606    0.0000 H   0  0  0

+    7.9977   -1.2919    0.0000 H   0  0  0

+    8.8646    0.4088    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+ 17 38  1  0

+ 18 39  1  0

+ 18 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+56715-28-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    1.2512   -0.2627    0.0359 C   0  0  0

+   -0.0663    0.2361    0.0955 C   0  0  0

+    2.3336    0.6468   -0.0595 C   0  0  0

+    1.5114   -1.6415    0.0753 C   0  0  0

+   -1.1175   -0.6188    0.1876 O   0  0  0

+   -0.2781    1.5854    0.0602 C   0  0  0

+    2.0733    2.0278   -0.0926 C   0  0  0

+    3.6468    0.1507   -0.1189 C   0  0  0

+    2.7969   -2.0867    0.0160 C   0  0  0

+   -2.2996    0.1830    0.2284 C   0  0  0

+    0.7888    2.4751   -0.0337 C   0  0  0

+    3.8612   -1.1932   -0.0839 C   0  0  0

+   -3.5275   -0.7238    0.3328 C   0  0  0

+   -4.7933    0.1347    0.3764 C   0  0  0

+   -4.3609   -0.5308   -0.8120 O   0  0  0

+    0.7224   -2.3224    0.0000 H   0  0  0

+   -1.2535    1.9526    0.0000 H   0  0  0

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+    2.9860   -3.1116    0.0000 H   0  0  0

+   -1.6211    0.9741    0.0000 H   0  0  0

+   -3.0093    0.9463    0.0000 H   0  0  0

+    0.6022    3.5005    0.0000 H   0  0  0

+    4.8377   -1.5575    0.0000 H   0  0  0

+   -3.3161   -1.7444    0.0000 H   0  0  0

+   -4.5809    1.1550    0.0000 H   0  0  0

+   -5.8176   -0.0575    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+122-60-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+    0.8716    0.4240   -0.0662 C   0  0  0

+   -0.3734    0.9615   -0.1553 O   0  0  0

+    1.9807    1.2519    0.0263 C   0  0  0

+    1.0350   -0.9539   -0.0618 C   0  0  0

+   -1.2903   -0.1316   -0.2359 C   0  0  0

+    3.2454    0.7030    0.1168 C   0  0  0

+    2.3015   -1.4977    0.0288 C   0  0  0

+   -2.7185    0.4074   -0.3389 C   0  0  0

+    3.4060   -0.6701    0.1151 C   0  0  0

+   -3.7003   -0.7629   -0.4251 C   0  0  0

+   -3.4782   -0.0384    0.7864 O   0  0  0

+    1.8609    2.2809    0.0000 H   0  0  0

+    0.2051   -1.5739    0.0000 H   0  0  0

+   -1.7625   -1.0537    0.0000 H   0  0  0

+   -0.4269   -0.7042    0.0000 H   0  0  0

+    4.0771    1.3207    0.0000 H   0  0  0

+    2.4242   -2.5264    0.0000 H   0  0  0

+   -2.8063    1.4397    0.0000 H   0  0  0

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+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+38716-10-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+    1.2398   -0.9421    0.4219 C   0  0  2

+   -0.2178   -0.9623    0.2768 N   0  0  0

+    1.6801    0.4107    0.6708 O   0  0  0

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+    3.0691    0.4374    0.2762 C   0  0  1

+    3.1276   -0.4016   -1.0196 C   0  0  1

+   -2.2163   -2.1809    0.2076 N   0  0  0

+   -0.2553   -3.1633    0.5125 O   0  0  0

+   -2.2397    0.1918   -0.0477 C   0  0  0

+    3.4847    1.8777   -0.0297 C   0  0  0

+    4.3195   -1.1899   -1.0233 O   0  0  0

+   -2.9208   -1.0479    0.0129 C   0  0  0

+   -3.0040    1.4734   -0.2586 C   0  0  0

+    3.3450    2.6743    1.1484 O   0  0  0

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+   -2.8950    3.7861   -0.4890 O   0  0  0

+    0.9754   -1.9366    0.0000 H   0  0  0

+    1.2622   -2.1405    0.0000 H   0  0  0

+    2.6176   -2.0642    0.0000 H   0  0  0

+   -0.3884    1.1056    0.0000 H   0  0  0

+    4.0925    0.3289    0.0000 H   0  0  0

+    4.0165    0.1169    0.0000 H   0  0  0

+   -2.7002   -3.0891    0.0000 H   0  0  0

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+    5.1779   -1.7576    0.0000 H   0  0  0

+   -3.7167    2.2157    0.0000 H   0  0  0

+   -3.8224    0.8495    0.0000 H   0  0  0

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+   -3.4631    4.6442    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  7  8  1  0

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+ 12 28  1  0

+ 13 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106-22-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 30                          1 V2000

+    1.2538    0.3348    0.1942 C   0  0  0

+   -0.0055   -0.2460   -0.4521 C   0  0  0

+    2.4615   -0.5285   -0.1757 C   0  0  0

+    1.4738    1.7624   -0.3102 C   0  0  0

+   -1.2132    0.6173   -0.0822 C   0  0  0

+    3.7208    0.0524    0.4707 C   0  0  0

+   -2.4535    0.0452   -0.7189 C   0  0  0

+    4.8488   -0.7540    0.1252 O   0  0  0

+   -3.4984   -0.2364    0.0194 C   0  0  0

+   -3.9904   -1.6574    0.1182 C   0  0  0

+   -4.2085    0.8607    0.7699 C   0  0  0

+    0.4231    0.9608    0.0000 H   0  0  0

+   -0.7467   -0.9756    0.0000 H   0  0  0

+    0.5859   -1.1016    0.0000 H   0  0  0

+    1.7203   -1.2582    0.0000 H   0  0  0

+    3.0530   -1.3841    0.0000 H   0  0  0

+    2.5018    1.6040    0.0000 H   0  0  0

+    1.6322    2.7904    0.0000 H   0  0  0

+    0.4458    1.9208    0.0000 H   0  0  0

+   -0.4720    1.3469    0.0000 H   0  0  0

+   -1.8046    1.4729    0.0000 H   0  0  0

+    4.4621    0.7820    0.0000 H   0  0  0

+    3.1294    0.9080    0.0000 H   0  0  0

+   -2.0991   -0.9327    0.0000 H   0  0  0

+    5.6949   -1.3589    0.0000 H   0  0  0

+   -4.9733   -1.3171    0.0000 H   0  0  0

+   -4.3307   -2.6403    0.0000 H   0  0  0

+   -3.0075   -1.9977    0.0000 H   0  0  0

+   -3.3353    1.4259    0.0000 H   0  0  0

+   -4.7737    1.7339    0.0000 H   0  0  0

+   -5.0817    0.2955    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  2  0

+  9 10  1  0

+  9 11  1  0

+  1 12  1  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  3 16  1  0

+  4 17  1  0

+  4 18  1  0

+  4 19  1  0

+  5 20  1  0

+  5 21  1  0

+  6 22  1  0

+  6 23  1  0

+  7 24  1  0

+  8 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 11 30  1  0

+ 11 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97166-13-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+   -0.4293    0.3223   -0.8181 C   0  0  0

+   -1.7960    1.0061   -0.8915 C   0  0  0

+    0.5639    1.2429   -0.1061 C   0  0  0

+   -0.5926   -1.3631    0.1809 Br  0  0  0

+   -2.7892    0.0855   -1.6035 C   0  0  0

+   -2.3859    1.3510    0.7770 Cl  0  0  0

+    2.3201    0.3643   -0.0117 Br  0  0  0

+    0.5393   -0.1575    0.0000 H   0  0  0

+   -1.2811    1.9565    0.0000 H   0  0  0

+    1.1596    2.1449    0.0000 H   0  0  0

+   -0.2604    1.9421    0.0000 H   0  0  0

+   -3.5240    0.8783    0.0000 H   0  0  0

+   -3.5820   -0.6493    0.0000 H   0  0  0

+   -2.0544   -0.7073    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  1  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89795-79-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+    0.0568    0.3160   -0.0025 C   0  0  0

+   -0.1579   -1.0809   -0.0020 C   0  0  0

+    1.3272    0.8644   -0.0005 C   0  0  0

+   -1.5959    0.9579    0.0010 S   0  0  0

+    0.9949   -1.9032    0.0003 C   0  0  0

+   -1.5199   -1.4346   -0.0039 C   0  0  0

+    2.4283    0.0221    0.0022 C   0  0  0

+    1.4984    2.2515   -0.0015 N   0  0  0

+   -2.4476   -0.5253    0.0030 N   0  0  0

+    2.2380   -1.3543    0.0019 C   0  0  0

+    0.8883   -2.9460    0.0000 H   0  0  0

+   -1.7900   -2.4474    0.0000 H   0  0  0

+    3.3977    0.4208    0.0000 H   0  0  0

+    2.4635    2.6605    0.0000 H   0  0  0

+    0.6617    2.8829    0.0000 H   0  0  0

+    3.0749   -1.9855    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  6  9  2  0

+  7 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  8 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1609-93-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+   -0.2322   -0.4634    0.0000 C   0  0  0

+   -1.6280   -0.0132    0.0000 C   0  0  0

+    0.7576    0.4317    0.0000 C   0  0  0

+   -2.6281   -0.9176    0.0000 O   0  0  0

+   -1.8834    1.1754    0.0000 O   0  0  0

+    2.4098   -0.1012    0.0000 Cl  0  0  0

+   -0.0198   -1.4521    0.0000 H   0  0  0

+    0.5452    1.4204    0.0000 H   0  0  0

+   -3.3782   -1.5959    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  1  7  1  0

+  3  8  1  0

+  4  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100527-20-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.7329    0.7318   -0.0026 C   0  0  0

+   -0.7329    0.7317   -0.0006 C   0  0  0

+    1.4114    1.9713   -0.0018 C   0  0  0

+    1.4643   -0.4574    0.0004 C   0  0  0

+   -1.4117    1.9714    0.0021 C   0  0  0

+   -1.4640   -0.4573   -0.0018 C   0  0  0

+    0.6740    3.1782    0.0015 C   0  0  0

+    2.8135    1.9830   -0.0037 C   0  0  0

+    2.8293   -0.4126   -0.0011 C   0  0  0

+   -0.6742    3.1783    0.0024 C   0  0  0

+   -2.8134    1.9830    0.0041 C   0  0  0

+   -2.8294   -0.4125   -0.0003 C   0  0  0

+    3.5004    0.8046   -0.0063 C   0  0  0

+    3.6029   -1.6746    0.0021 N   0  3  0

+   -3.5004    0.8042    0.0033 C   0  0  0

+   -3.6028   -1.6746   -0.0016 N   0  3  0

+    4.8205   -1.6426    0.0008 O   0  0  0

+    3.0218   -2.7450    0.0062 O   0  5  0

+   -4.8204   -1.6427   -0.0002 O   0  0  0

+   -3.0217   -2.7450   -0.0039 O   0  5  0

+    0.9696   -1.3775    0.0000 H   0  0  0

+   -0.9693   -1.3774    0.0000 H   0  0  0

+    1.1851    4.0893    0.0000 H   0  0  0

+    3.3302    2.8909    0.0000 H   0  0  0

+   -1.1852    4.0895    0.0000 H   0  0  0

+   -3.3301    2.8909    0.0000 H   0  0  0

+    4.5450    0.8171    0.0000 H   0  0  0

+   -4.5450    0.8166    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  8 13  2  0

+  9 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 14 17  2  0

+ 14 18  1  0

+ 16 19  2  0

+ 16 20  1  0

+  7 10  2  0

+  9 13  1  0

+ 12 15  2  0

+  4 21  1  0

+  6 22  1  0

+  7 23  1  0

+  8 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+21490-63-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+    0.7650    0.2920   -0.4847 C   0  0  1

+   -0.7650    0.2920   -0.4847 C   0  0  2

+    0.0000    1.0456    0.4581 O   0  0  0

+    1.2750   -0.9885    0.1796 C   0  0  0

+   -1.2750   -0.9885    0.1796 C   0  0  0

+    1.6263    0.8637    0.0000 H   0  0  0

+   -1.6263    0.8637    0.0000 H   0  0  0

+    0.3146   -1.3710    0.0000 H   0  0  0

+    1.6575   -1.9489    0.0000 H   0  0  0

+    2.2354   -0.6060    0.0000 H   0  0  0

+   -2.2354   -0.6060    0.0000 H   0  0  0

+   -1.6575   -1.9489    0.0000 H   0  0  0

+   -0.3146   -1.3710    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  3  1  0

+  1  6  1  0

+  2  7  1  0

+  4  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2941-64-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.8093   -0.4263    0.0000 S   0  0  0

+   -0.6892    0.4017    0.0000 C   0  0  0

+    2.3595    0.5080    0.0000 C   0  0  0

+   -0.7120    1.6153    0.0000 O   0  0  0

+   -2.1760   -0.4944    0.0000 Cl  0  0  0

+    3.5409   -0.4643    0.0000 C   0  0  0

+    3.2823    1.4009    0.0000 H   0  0  0

+    1.5766    1.5258    0.0000 H   0  0  0

+    2.7249   -1.4557    0.0000 H   0  0  0

+    4.5323   -1.2803    0.0000 H   0  0  0

+    4.3569    0.5271    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  2  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  3  8  1  0

+  6  9  1  0

+  6 10  1  0

+  6 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106871-13-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 43                          1 V2000

+   -2.3278   -0.1432   -0.5161 C   0  0  0

+   -1.0033    0.0102   -1.2184 C   0  0  0

+   -2.3324   -1.6953    0.4401 P   0  0  0

+   -2.5846    1.2660    0.6115 P   0  0  0

+   -3.3789   -0.1767   -1.4837 O   0  0  0

+    0.1700   -0.0135   -0.4906 C   0  0  0

+   -0.9639    0.1690   -2.5917 C   0  0  0

+   -3.7831   -1.9125    1.1037 O   0  0  0

+   -1.9996   -2.9296   -0.5385 O   0  0  0

+   -1.3084   -1.6209    1.5062 O   0  0  0

+   -1.5608    1.1566    1.8491 O   0  0  0

+   -2.3227    2.6425   -0.1815 O   0  0  0

+   -3.9750    1.2454    1.1181 O   0  0  0

+    1.3906    0.1280   -1.1388 C   0  0  0

+    0.2492    0.3102   -3.2400 C   0  0  0

+    2.5793    0.1040   -0.4058 N   0  0  0

+    1.4262    0.2930   -2.5174 C   0  0  0

+    2.4713    1.1613    0.6083 C   0  0  0

+    2.6033   -1.1742    0.3178 C   0  0  0

+    2.7479    0.4474   -3.2248 C   0  0  0

+    2.9911    2.4786    0.0291 C   0  0  0

+    4.0006   -1.7895    0.2199 C   0  0  0

+    2.8585    3.7762    1.2738 Cl  0  0  0

+    4.0301   -3.3583    1.1080 Cl  0  0  0

+   -4.3372   -0.2072    0.0000 H   0  0  0

+    0.2156   -0.9712    0.0000 H   0  0  0

+   -1.5974    0.8887    0.0000 H   0  0  0

+   -4.7313   -2.0545    0.0000 H   0  0  0

+   -1.7500   -3.8553    0.0000 H   0  0  0

+   -0.6074    1.0547    0.0000 H   0  0  0

+   -2.1435    3.5844    0.0000 H   0  0  0

+    0.2007    1.2678    0.0000 H   0  0  0

+    1.7634    1.8080    0.0000 H   0  0  0

+    1.6148    0.7303    0.0000 H   0  0  0

+    1.6521   -1.0539    0.0000 H   0  0  0

+    2.3473   -2.0982    0.0000 H   0  0  0

+    2.8591   -0.5049    0.0000 H   0  0  0

+    3.7002    0.5586    0.0000 H   0  0  0

+    2.6367    1.3997    0.0000 H   0  0  0

+    3.6990    1.8319    0.0000 H   0  0  0

+    3.8476    2.9096    0.0000 H   0  0  0

+    4.9518   -1.9097    0.0000 H   0  0  0

+    4.2566   -0.8655    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  2  0

+  4 11  1  0

+  4 12  1  0

+  4 13  2  0

+  6 14  1  0

+  7 15  2  0

+ 14 16  1  0

+ 14 17  2  0

+ 16 18  1  0

+ 16 19  1  0

+ 17 20  1  0

+ 18 21  1  0

+ 19 22  1  0

+ 21 23  1  0

+ 22 24  1  0

+ 15 17  1  0

+  5 25  1  0

+  6 26  1  0

+  7 27  1  0

+  8 28  1  0

+  9 29  1  0

+ 11 30  1  0

+ 12 31  1  0

+ 15 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 19 36  1  0

+ 20 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+ 21 40  1  0

+ 21 41  1  0

+ 22 42  1  0

+ 22 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+527-62-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    1.1557   -0.7693   -0.0011 C   0  0  0

+    0.1090   -1.6877   -0.0009 C   0  0  0

+    0.8816    0.5893   -0.0006 C   0  0  0

+    2.4448   -1.2047    0.0041 O   0  0  0

+   -1.2039   -1.2386   -0.0004 C   0  0  0

+    0.3805   -3.0608   -0.0019 N   0  0  0

+   -0.4298    1.0308   -0.0005 C   0  0  0

+    2.1838    1.7374   -0.0007 Cl  0  0  0

+   -1.4702    0.1186    0.0001 C   0  0  0

+   -3.1133    0.6789    0.0008 Cl  0  0  0

+    3.4302   -1.5375    0.0000 H   0  0  0

+   -1.9876   -1.9224    0.0000 H   0  0  0

+   -0.4023   -3.7457    0.0000 H   0  0  0

+    1.3650   -3.3962    0.0000 H   0  0  0

+   -0.6339    2.0507    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  2  0

+  9 10  1  0

+  7  9  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2893-78-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+   -1.4393   -0.8300   -0.0835 C   0  0  0

+   -2.3535    0.1405   -0.2877 N   0  0  0

+   -0.2273   -0.5047    0.4125 N   0  0  0

+   -1.7066   -1.9879   -0.3392 O   0  0  0

+   -2.0502    1.4204    0.0038 C   0  0  0

+   -3.8945   -0.2528   -0.9161 Cl  0  0  0

+    0.0532    0.7974    0.6987 C   0  0  0

+    0.9477   -1.7179    0.6804 Cl  0  0  0

+   -0.8593    1.7347    0.4904 N   0  0  0

+   -2.9633    2.3858   -0.2012 O   0  0  0

+    1.2580    1.1314    1.1937 O   0  0  0

+   10.8099    0.4141   -0.7895 Na  0  3  0

+    2.2087    1.3949    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  2  0

+  7 11  1  0

+  7  9  2  0

+ 11 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+87-56-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.5566   -0.2858   -0.0023 C   0  0  0

+   -0.7852   -0.1408   -0.0012 C   0  0  0

+    1.4274    0.9055   -0.0012 C   0  0  0

+    1.2581   -1.8737    0.0021 Cl  0  0  0

+   -1.6518   -1.3263   -0.0023 C   0  0  0

+   -1.4867    1.4472    0.0016 Cl  0  0  0

+    2.7673    0.7608   -0.0023 O   0  0  0

+    0.9367    2.0165    0.0008 O   0  0  0

+   -2.8574   -1.1960   -0.0013 O   0  0  0

+   -1.2248   -2.2930    0.0000 H   0  0  0

+    3.8180    0.6473    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  5  9  2  0

+  5 10  1  0

+  7 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+76144-81-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 24                          1 V2000

+    2.2849   -0.0266    0.0000 N   0  3  0

+    1.1358    0.8643    0.0000 N   0  0  0

+    3.5205    0.7680    0.0000 C   0  0  0

+    2.2476   -0.8739    1.1994 C   0  0  0

+    2.2476   -0.8739   -1.1994 C   0  0  0

+   -0.0599    0.0110    0.0000 C   0  0  0

+   -1.3130    0.8889    0.0000 C   0  0  0

+   -2.5396    0.0135    0.0000 C   0  0  0

+   -2.4221   -1.2043    0.0000 O   0  0  0

+   -3.6531    0.5206    0.0000 O   0  0  0

+    1.1574    1.9546    0.0000 H   0  0  0

+    4.1103   -0.1492    0.0000 H   0  0  0

+    4.4377    1.3578    0.0000 H   0  0  0

+    2.9307    1.6852    0.0000 H   0  0  0

+    1.1582   -0.8259    0.0000 H   0  0  0

+    2.1996   -1.9633    0.0000 H   0  0  0

+    3.3370   -0.9219    0.0000 H   0  0  0

+    1.1582   -0.8259    0.0000 H   0  0  0

+    2.1996   -1.9633    0.0000 H   0  0  0

+    3.3370   -0.9219    0.0000 H   0  0  0

+   -0.7826   -0.8057    0.0000 H   0  0  0

+    0.6698   -0.7994    0.0000 H   0  0  0

+   -0.5903    1.7056    0.0000 H   0  0  0

+   -2.0428    1.6992    0.0000 H   0  0  0

+   -4.6455    0.9726    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  6  7  1  0

+  7  8  1  0

+  8  9  2  0

+  8 10  1  0

+  2 11  1  0

+  3 12  1  0

+  3 13  1  0

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+  4 15  1  0

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+  4 17  1  0

+  5 18  1  0

+  5 19  1  0

+  5 20  1  0

+  6 21  1  0

+  6 22  1  0

+  7 23  1  0

+  7 24  1  0

+ 10 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+113124-69-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 38                          1 V2000

+    0.6008   -0.2342   -0.0003 C   0  0  0

+   -0.7947   -0.3135   -0.0014 C   0  0  0

+    1.2111    1.0282    0.0145 C   0  0  0

+    1.4353   -1.4534   -0.0206 C   0  0  0

+   -1.5274    0.9008    0.0117 C   0  0  0

+   -1.7024   -1.3369   -0.0128 N   0  0  0

+    2.6893    1.1104    0.0152 C   0  0  0

+    0.4786    2.1383    0.0282 N   0  0  0

+    2.8978   -1.3411   -0.0205 C   0  0  0

+    0.9096   -2.5498   -0.0369 O   0  0  0

+   -2.9294    0.5136    0.0048 C   0  0  0

+   -0.8354    2.1131    0.0267 C   0  0  0

+   -2.9733   -0.8361   -0.0094 C   0  0  0

+    3.4955   -0.1322    0.0000 C   0  0  0

+    3.2392    2.1931    0.0278 O   0  0  0

+   -4.1406    1.4102    0.0102 C   0  0  0

+   -4.2587   -1.6312   -0.0184 C   0  0  0

+    4.8466   -0.0535   -0.0002 O   0  0  0

+   -5.3598    0.5812   -0.4126 C   0  0  0

+   -5.4051   -0.7090    0.4110 C   0  0  0

+    5.3384   -1.3951   -0.0163 C   0  0  0

+   -1.4580   -2.3580    0.0000 H   0  0  0

+    3.4856   -2.2111    0.0000 H   0  0  0

+   -1.3713    3.0160    0.0000 H   0  0  0

+   -3.4254    2.1789    0.0000 H   0  0  0

+   -4.8244    2.2070    0.0000 H   0  0  0

+   -5.0050   -2.3698    0.0000 H   0  0  0

+   -3.6091   -2.4561    0.0000 H   0  0  0

+   -5.7555    1.5538    0.0000 H   0  0  0

+   -6.3936    0.3977    0.0000 H   0  0  0

+   -6.4226   -0.4500    0.0000 H   0  0  0

+   -5.8744   -1.6483    0.0000 H   0  0  0

+    4.3526   -1.7565    0.0000 H   0  0  0

+    5.6998   -2.3809    0.0000 H   0  0  0

+    6.3242   -1.0337    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

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+  6 13  1  0

+  7 14  1  0

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+ 11 16  1  0

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+  8 12  2  0

+  9 14  2  0

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+ 19 30  1  0

+ 20 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 21 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+50-29-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.0009   -0.7465   -0.8815 C   0  0  0

+   -1.2212    0.0908   -0.6054 C   0  0  0

+    1.2392    0.0550   -0.5727 C   0  0  0

+   -0.0290   -1.9981   -0.0020 C   0  0  0

+   -2.2951   -0.4564    0.0722 C   0  0  0

+   -1.2660    1.4071   -1.0247 C   0  0  0

+    2.1863    0.2697   -1.5562 C   0  0  0

+    1.4246    0.5801    0.6928 C   0  0  0

+    1.5409   -2.8728   -0.1478 Cl  0  0  0

+   -0.2927   -1.5191    1.7161 Cl  0  0  0

+   -1.3703   -3.0772   -0.5378 Cl  0  0  0

+   -3.4159    0.3111    0.3261 C   0  0  0

+   -2.3866    2.1758   -0.7713 C   0  0  0

+    3.3221    1.0052   -1.2736 C   0  0  0

+    2.5597    1.3156    0.9765 C   0  0  0

+   -3.4634    1.6274   -0.0980 C   0  0  0

+    3.5107    1.5264   -0.0062 C   0  0  0

+   -4.8711    2.5921    0.2205 Cl  0  0  0

+    4.9369    2.4502    0.3494 Cl  0  0  0

+    0.8746   -1.2353    0.0000 H   0  0  0

+   -2.3597   -1.4555    0.0000 H   0  0  0

+   -0.3883    1.8886    0.0000 H   0  0  0

+    2.5750   -0.6529    0.0000 H   0  0  0

+    0.6384    1.1999    0.0000 H   0  0  0

+   -4.2929   -0.1717    0.0000 H   0  0  0

+   -2.3215    3.1748    0.0000 H   0  0  0

+    4.1058    0.3822    0.0000 H   0  0  0

+    2.1730    2.2391    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  1 20  1  0

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+  7 23  1  0

+  8 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+23255-93-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 59                          1 V2000

+   -4.4454    1.7934   -0.8039 C   0  0  0

+   -4.4203    0.4664   -0.3209 C   0  0  0

+   -3.4640    2.2825   -1.6364 C   0  0  0

+   -5.8107    2.7917   -0.2616 S   0  0  0

+   -3.3295   -0.3469   -0.6973 C   0  0  0

+   -5.4767   -0.0656    0.5252 C   0  0  0

+   -2.4113    1.4613   -2.0022 C   0  0  0

+   -3.5349    3.6995   -2.1447 C   0  0  0

+   -6.7619    2.0296    1.0299 C   0  0  0

+   -2.3485    0.1610   -1.5305 C   0  0  0

+   -3.2411   -1.6533   -0.2322 N   0  0  0

+   -6.4766    0.6722    1.2893 C   0  0  0

+   -5.5340   -1.2799    0.6056 O   0  0  0

+   -2.4081    3.9616   -2.9834 O   0  0  0

+   -7.7210    2.7180    1.7415 C   0  0  0

+   -2.1082   -2.4953   -0.6243 C   0  0  0

+   -7.1948    0.0393    2.3161 C   0  0  0

+   -8.4146    2.0624    2.7417 C   0  0  0

+   -2.2519   -3.8757    0.0196 C   0  0  0

+   -8.1387    0.7304    3.0179 C   0  0  0

+   -1.1159   -4.7200   -0.3735 N   0  0  0

+   -0.4924   -5.1943    0.8692 C   0  0  0

+   -1.6790   -5.9014   -1.0408 C   0  0  0

+    0.9837   -4.7921    0.8849 C   0  0  0

+   -1.1179   -6.0009   -2.4607 C   0  0  0

+   14.5498    0.8767    0.5224 S   0  0  0

+   13.7783   -0.4505   -0.4440 C   0  0  0

+   15.4889    1.5338   -0.4789 O   0  0  0

+   13.6258    1.9154    0.8164 O   0  0  0

+   15.4427    0.3612    1.5003 O   0  0  0

+   -1.5445    1.9107    0.0000 H   0  0  0

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+   -4.5054    3.5928    0.0000 H   0  0  0

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+   -4.0981   -2.1211    0.0000 H   0  0  0

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+   -1.1705   -2.7672    0.0000 H   0  0  0

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+   -3.1896   -3.6038    0.0000 H   0  0  0

+   -2.6859   -4.7503    0.0000 H   0  0  0

+   -8.9599    0.2023    0.0000 H   0  0  0

+   -1.2377   -5.8250    0.0000 H   0  0  0

+   -0.0379   -6.0584    0.0000 H   0  0  0

+   -2.5945   -5.5620    0.0000 H   0  0  0

+   -1.9350   -6.8436    0.0000 H   0  0  0

+    1.2404   -5.7341    0.0000 H   0  0  0

+    1.9257   -4.5354    0.0000 H   0  0  0

+    0.7270   -3.8501    0.0000 H   0  0  0

+   -1.2884   -6.9623    0.0000 H   0  0  0

+   -0.1565   -6.1714    0.0000 H   0  0  0

+   -0.9474   -5.0395    0.0000 H   0  0  0

+   12.9342    0.0402    0.0000 H   0  0  0

+   13.2876   -1.2946    0.0000 H   0  0  0

+   14.6224   -0.9412    0.0000 H   0  0  0

+   16.2889    2.0936    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 26 27  1  0

+ 26 28  1  0

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+ 18 20  1  0

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+ 10 34  1  0

+ 11 35  1  0

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+ 25 53  1  0

+ 25 54  1  0

+ 27 55  1  0

+ 27 56  1  0

+ 27 57  1  0

+ 28 58  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+492-27-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+   -0.8088    0.8512   -0.0028 C   0  0  0

+   -1.3363   -0.4652   -0.0016 C   0  0  0

+    0.5106    1.0425   -0.0021 N   0  0  0

+   -1.6979    1.9432    0.0012 C   0  0  0

+   -0.4462   -1.5623   -0.0002 C   0  0  0

+   -2.7260   -0.6555   -0.0014 C   0  0  0

+    1.3567    0.0289   -0.0003 C   0  0  0

+   -3.0398    1.7209    0.0061 C   0  0  0

+    0.9112   -1.2978    0.0000 C   0  0  0

+   -0.9091   -2.8368    0.0014 O   0  0  0

+   -3.5544    0.4255   -0.0024 C   0  0  0

+    2.8133    0.3026    0.0004 C   0  0  0

+    3.2596    1.5731   -0.0008 O   0  0  0

+    3.6041   -0.6186    0.0020 O   0  0  0

+   -1.3309    2.9133    0.0000 H   0  0  0

+   -3.1207   -1.6146    0.0000 H   0  0  0

+   -3.6907    2.5284    0.0000 H   0  0  0

+    1.5948   -2.0778    0.0000 H   0  0  0

+   -1.2632   -3.8117    0.0000 H   0  0  0

+   -4.5818    0.2830    0.0000 H   0  0  0

+    3.6034    2.5517    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+ 12 14  2  0

+  7  9  2  0

+  8 11  1  0

+  4 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 13 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+134998-78-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 50                          1 V2000

+   -0.9434    0.4583   -0.0575 C   0  0  0

+   -1.1923   -0.9194    0.1420 C   0  0  0

+    0.3865    0.9310   -0.1380 C   0  0  0

+   -2.0099    1.3746   -0.1723 C   0  0  0

+   -0.1111   -1.8219    0.2606 C   0  0  0

+   -2.5133   -1.4089    0.2253 C   0  0  0

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+   -1.7400    2.7251   -0.3684 C   0  0  0

+    1.2628   -1.3307    0.1772 C   0  0  0

+   -0.3674   -3.1834    0.4581 C   0  0  0

+   -3.6481   -0.4777    0.1038 C   0  0  0

+   -2.7328   -2.7681    0.4221 C   0  0  0

+    2.7814    0.4501   -0.0925 O   0  0  0

+   -0.4334    3.1731   -0.4512 C   0  0  0

+    2.0134    2.7993   -0.4208 N   0  3  0

+   -4.4711    1.7818   -0.1929 C   0  0  0

+    2.3024   -2.1990    0.2914 O   0  0  0

+   -1.6644   -3.6407    0.5364 C   0  0  0

+   -4.9630   -0.9365    0.1824 C   0  0  0

+    3.4745    0.6980    1.0299 C   0  0  0

+    2.4196    3.6073    0.3952 O   0  0  0

+    2.7506    2.4055   -1.3068 O   0  5  0

+   -5.7622    1.3095   -0.1059 C   0  0  0

+    2.8047   -2.7923   -0.8028 C   0  0  0

+   -6.0072   -0.0455    0.0654 C   0  0  0

+    4.9297    1.0811    0.9477 C   0  0  0

+    2.9300    0.6138    2.1095 O   0  0  0

+    3.9572   -3.7550   -0.6762 C   0  0  0

+    2.3313   -2.5538   -1.8928 O   0  0  0

+   -2.5196    3.4073    0.0000 H   0  0  0

+    0.4189   -3.8578    0.0000 H   0  0  0

+   -3.7013   -3.1359    0.0000 H   0  0  0

+   -0.2464    4.1920    0.0000 H   0  0  0

+   -4.2955    2.8028    0.0000 H   0  0  0

+   -1.8427   -4.6612    0.0000 H   0  0  0

+   -5.1539   -1.9547    0.0000 H   0  0  0

+   -6.5549    1.9765    0.0000 H   0  0  0

+   -6.9829   -0.3937    0.0000 H   0  0  0

+    5.1934    0.0793    0.0000 H   0  0  0

+    5.9315    1.3448    0.0000 H   0  0  0

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+    3.2931   -4.5501    0.0000 H   0  0  0

+    4.7523   -4.4191    0.0000 H   0  0  0

+    4.6213   -2.9599    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 28 41  1  0

+ 28 42  1  0

+ 28 43  1  0

+ 30 44  1  0

+ 30 45  1  0

+ 30 46  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1794-84-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  6                          1 V2000

+    0.9988   -0.0266   -0.0018 N   0  3  0

+   -0.1451   -0.9418   -0.0017 C   0  0  0

+    0.8153    1.1775   -0.0004 O   0  0  0

+    2.1333   -0.4697    0.0018 O   0  5  0

+   -1.6764    0.0101    0.0006 Cl  0  0  0

+   -0.7694   -1.7308    0.0000 H   0  0  0

+    0.5682   -1.6513    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5329-15-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -1.6424   -0.6272    0.0860 N   0  0  0

+   -2.7330    0.1592   -0.0064 C   0  0  0

+   -0.3607   -0.0563    0.0521 C   0  0  0

+   -4.1026   -0.4610   -0.1095 C   0  0  0

+   -2.6122    1.3662   -0.0066 O   0  0  0

+    0.7658   -0.8746    0.0147 C   0  0  0

+   -0.2154    1.3231    0.0500 C   0  0  0

+    0.6250   -2.2270    0.0111 O   0  0  0

+    2.0295   -0.3090   -0.0191 C   0  0  0

+    1.0457    1.8860    0.0162 C   0  0  0

+    1.9423   -2.7793   -0.0303 C   0  0  0

+    2.1709    1.0722   -0.0158 C   0  0  0

+    3.4468    1.6443   -0.0500 N   0  0  0

+   -1.7493   -1.6630    0.0000 H   0  0  0

+   -4.5322    0.4876    0.0000 H   0  0  0

+   -5.0512   -0.8906    0.0000 H   0  0  0

+   -3.6730   -1.4096    0.0000 H   0  0  0

+   -1.0581    1.9349    0.0000 H   0  0  0

+    2.8734   -0.9191    0.0000 H   0  0  0

+    1.1529    2.9218    0.0000 H   0  0  0

+    1.5397   -3.7396    0.0000 H   0  0  0

+    2.9026   -3.1819    0.0000 H   0  0  0

+    2.3449   -1.8190    0.0000 H   0  0  0

+    4.2909    1.0345    0.0000 H   0  0  0

+    3.5529    2.6802    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  2  2  0

+  6  3  2  0

+  7  3  1  0

+  8  6  1  0

+  9  6  1  0

+ 10  7  2  0

+ 11  8  1  0

+ 12  9  2  0

+ 13 12  1  0

+ 10 12  1  0

+  1 14  1  0

+  4 15  1  0

+  4 16  1  0

+  4 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109621-20-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 30                          1 V2000

+    2.0941    0.2618   -0.2440 C   0  0  1

+    0.8818    1.0628    0.2351 C   0  0  0

+    3.2914    1.1720   -0.3401 C   0  0  0

+    2.3749   -0.8155    0.7082 N   0  0  0

+   -0.5593   -0.0327    0.3509 S   0  0  0

+    4.5251    0.6812   -0.1432 O   0  0  0

+    3.1408    2.3435   -0.5945 O   0  0  0

+    2.9320   -1.9655    0.2797 C   0  0  0

+   -1.8092    1.1504    0.9240 C   0  0  0

+    5.6787    1.5581   -0.2358 C   0  0  0

+    3.2208   -3.0737    1.2593 C   0  0  0

+    3.2008   -2.1085   -0.8943 O   0  0  0

+   -3.1491    0.4325    1.0983 C   0  0  0

+   -4.2033    1.4305    1.5817 C   0  0  0

+   -3.7114   -0.3323   -0.6233 Br  0  0  0

+    1.2472   -0.3440    0.0000 H   0  0  0

+    1.5496    1.8618    0.0000 H   0  0  0

+    0.1627    1.8159    0.0000 H   0  0  0

+    1.3978   -1.1755    0.0000 H   0  0  0

+   -1.0167    1.8259    0.0000 H   0  0  0

+   -2.3962    2.0105    0.0000 H   0  0  0

+    6.3088    0.7291    0.0000 H   0  0  0

+    6.5077    2.1882    0.0000 H   0  0  0

+    5.0486    2.3871    0.0000 H   0  0  0

+    2.2132   -3.3363    0.0000 H   0  0  0

+    3.4834   -4.0813    0.0000 H   0  0  0

+    4.2284   -2.8111    0.0000 H   0  0  0

+   -2.4669   -0.3542    0.0000 H   0  0  0

+   -3.4874    2.1867    0.0000 H   0  0  0

+   -4.9595    2.1464    0.0000 H   0  0  0

+   -4.9192    0.6743    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  8 11  1  0

+  8 12  2  0

+  9 13  1  0

+ 13 14  1  0

+ 13 15  1  0

+  1 16  1  0

+  2 17  1  0

+  2 18  1  0

+  4 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+33213-65-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.6000   -0.8649   -0.7925 C   0  0  1

+   -0.9125   -0.5714   -0.6448 C   0  0  0

+    1.0839    0.6283   -0.9953 C   0  0  0

+    1.1661   -1.1043    0.6050 C   0  0  0

+    1.0587   -2.0538   -2.0681 Cl  0  0  0

+   -0.9377    0.5837    0.3720 C   0  0  0

+   -1.7243   -1.7363   -0.1362 C   0  0  0

+    0.5217    1.1069    0.3946 C   0  0  1

+    2.8791    0.7629   -1.0954 Cl  0  0  0

+    0.2648    1.4351   -2.3842 Cl  0  0  0

+    1.1681    0.0257    1.2910 C   0  0  0

+    1.7252   -2.6345    1.2045 Cl  0  0  0

+   -1.9827    1.5760    0.0349 C   0  0  0

+   -3.0992   -1.3975   -0.2304 O   0  0  0

+    0.7920    2.8319    0.8442 Cl  0  0  0

+    1.7814    0.2530    2.8991 Cl  0  0  0

+   -3.2342    0.9852   -0.3632 O   0  0  0

+   -3.4357   -0.1848    0.6094 S   0  0  0

+   -4.8542   -0.2677    0.6052 O   0  0  0

+   -1.9061   -0.2712    0.0000 H   0  0  0

+   -1.8869    0.1637    0.0000 H   0  0  0

+   -2.0938   -2.7063    0.0000 H   0  0  0

+   -0.8067   -2.2214    0.0000 H   0  0  0

+   -1.1808    2.2350    0.0000 H   0  0  0

+   -2.5380    2.4529    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  2  0

+  4 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+ 11 16  1  0

+ 13 17  1  0

+ 14 18  1  0

+ 18 19  2  0

+  6  8  1  0

+  8 11  1  0

+ 17 18  1  0

+  2 20  1  0

+  6 21  1  0

+  7 22  1  0

+  7 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2564-06-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    2.0073   -0.0134    0.4076 C   0  0  0

+    0.6074   -0.0317    0.9653 C   0  0  0

+    2.6494    1.1916    0.1909 C   0  0  0

+    2.6513   -1.2016    0.1180 C   0  0  0

+   -0.3577    0.0044   -0.1364 N   0  0  0

+    3.9333    1.2084   -0.3206 C   0  0  0

+    3.9356   -1.1848   -0.3936 C   0  0  0

+   -1.6797   -0.0041    0.1253 C   0  0  0

+    4.5754    0.0200   -0.6156 C   0  0  0

+   -2.6724    0.0330   -1.0080 C   0  0  0

+   -2.0706   -0.0417    1.2728 O   0  0  0

+   -4.3473    0.0112   -0.3408 Cl  0  0  0

+    0.0885   -0.8892    0.0000 H   0  0  0

+    1.1053   -0.9016    0.0000 H   0  0  0

+    2.1280    2.0476    0.0000 H   0  0  0

+    2.1442   -2.0661    0.0000 H   0  0  0

+   -0.3422    1.0066    0.0000 H   0  0  0

+    4.4410    2.0726    0.0000 H   0  0  0

+    4.4577   -2.0404    0.0000 H   0  0  0

+    5.5777    0.0236    0.0000 H   0  0  0

+   -2.1535    0.8905    0.0000 H   0  0  0

+   -3.1703    0.9029    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  8 10  1  0

+  8 11  2  0

+ 10 12  1  0

+  7  9  2  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+580-20-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.3219    0.5910   -0.0027 C   0  0  0

+   -0.5507   -0.8081   -0.0009 C   0  0  0

+    0.9987    1.0684   -0.0023 C   0  0  0

+   -1.3592    1.4351    0.0007 N   0  0  0

+    0.5396   -1.6934    0.0018 C   0  0  0

+   -1.8758   -1.2816   -0.0013 C   0  0  0

+    2.0448    0.1744   -0.0001 C   0  0  0

+   -2.5948    0.9964    0.0057 C   0  0  0

+    1.8086   -1.2041    0.0026 C   0  0  0

+   -2.8888   -0.3649   -0.0035 C   0  0  0

+    3.3222    0.6363   -0.0001 O   0  0  0

+    1.1847    2.0899    0.0000 H   0  0  0

+    0.3773   -2.7189    0.0000 H   0  0  0

+   -2.0782   -2.3000    0.0000 H   0  0  0

+   -3.3746    1.6819    0.0000 H   0  0  0

+    2.6119   -1.8620    0.0000 H   0  0  0

+   -3.8772   -0.6829    0.0000 H   0  0  0

+    4.2986    0.9894    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  7  9  2  0

+  8 10  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+577-59-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    0.3927    0.7328    0.0705 C   0  0  0

+    0.3230   -0.6583   -0.0533 C   0  0  0

+    1.6412    1.3620    0.1143 C   0  0  0

+   -0.8411    1.5313    0.1482 C   0  0  0

+    1.4836   -1.3990   -0.1312 C   0  0  0

+   -0.9931   -1.3340   -0.1001 N   0  3  0

+    2.7924    0.6076    0.0352 C   0  0  0

+   -1.6224    1.5875    1.4356 C   0  0  0

+   -1.2289    2.1439   -0.8236 O   0  0  0

+    2.7150   -0.7691   -0.0872 C   0  0  0

+   -1.2054   -2.3033    0.6062 O   0  0  0

+   -1.8637   -0.9207   -0.8449 O   0  5  0

+    1.6997    2.3937    0.0000 H   0  0  0

+    1.4344   -2.4312    0.0000 H   0  0  0

+    3.7150    1.0731    0.0000 H   0  0  0

+   -1.5483    2.6182    0.0000 H   0  0  0

+   -2.6531    1.6616    0.0000 H   0  0  0

+   -1.6965    0.5568    0.0000 H   0  0  0

+    3.5810   -1.3329    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  7 10  1  0

+  3 13  1  0

+  5 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+80-39-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -1.2671    0.8122    0.0925 S   0  0  0

+   -2.1445   -0.4512   -0.5212 N   0  0  0

+   -1.4070    1.8708   -0.8450 O   0  0  0

+   -1.6057    0.8839    1.4707 O   0  0  0

+    0.4319    0.3481    0.0405 C   0  0  0

+   -2.1856   -1.7297    0.1929 C   0  0  0

+    1.1501    0.4850   -1.1324 C   0  0  0

+    1.0480   -0.1478    1.1745 C   0  0  0

+   -3.0590   -2.7186   -0.5818 C   0  0  0

+    2.4832    0.1208   -1.1732 C   0  0  0

+    2.3807   -0.5118    1.1337 C   0  0  0

+    3.0977   -0.3803   -0.0411 C   0  0  0

+    4.5507   -0.7772   -0.0856 C   0  0  0

+   -3.0553   -0.1498    0.0000 H   0  0  0

+   -1.6807   -2.5455    0.0000 H   0  0  0

+   -1.2587   -1.4821    0.0000 H   0  0  0

+    1.1877    1.4436    0.0000 H   0  0  0

+    0.6117   -1.0022    0.0000 H   0  0  0

+   -3.7781   -2.0835    0.0000 H   0  0  0

+   -3.6941   -3.4377    0.0000 H   0  0  0

+   -2.3399   -3.3537    0.0000 H   0  0  0

+    2.9223    0.9738    0.0000 H   0  0  0

+    2.3398   -1.4703    0.0000 H   0  0  0

+    4.2979   -1.7027    0.0000 H   0  0  0

+    5.4762   -1.0300    0.0000 H   0  0  0

+    4.8035    0.1483    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  2  0

+  5  1  1  0

+  6  2  1  0

+  7  5  2  0

+  8  5  1  0

+  9  6  1  0

+ 10  7  1  0

+ 11  8  2  0

+ 12 10  2  0

+ 13 12  1  0

+ 11 12  1  0

+  2 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+129286-37-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+   -0.0804   -0.0520   -0.0068 C   0  0  0

+    0.4616   -1.3512   -0.0048 C   0  0  0

+    1.0354    0.9085   -0.0035 C   0  0  0

+   -1.4851    0.1079   -0.0059 C   0  0  0

+    1.9325   -1.2268   -0.0012 C   0  0  0

+   -0.3905   -2.4652   -0.0055 C   0  0  0

+    2.2083    0.1445    0.0003 C   0  0  0

+    1.1885    2.2868   -0.0030 C   0  0  0

+   -2.3184   -1.0371    0.0023 C   0  0  0

+   -2.0678    1.3844   -0.0126 C   0  0  0

+    3.0217   -2.0826    0.0011 C   0  0  0

+   -1.7401   -2.3208   -0.0049 C   0  0  0

+    3.4964    0.6854    0.0042 C   0  0  0

+    2.4665    2.8414    0.0020 C   0  0  0

+   -3.7135   -0.8732    0.0084 C   0  0  0

+   -3.4238    1.5087   -0.0074 C   0  0  0

+    4.3140   -1.5594    0.0052 C   0  0  0

+    3.6081    2.0861    0.0042 C   0  0  0

+    4.5745   -0.2162    0.0070 C   0  0  0

+   -4.2465    0.3821    0.0040 C   0  0  0

+   -5.5886    0.5366    0.0108 F   0  0  0

+    0.0234   -3.4291    0.0000 H   0  0  0

+    0.3445    2.9099    0.0000 H   0  0  0

+   -1.4608    2.2400    0.0000 H   0  0  0

+    2.8746   -3.1213    0.0000 H   0  0  0

+   -2.3557   -3.1703    0.0000 H   0  0  0

+    2.5582    3.8865    0.0000 H   0  0  0

+   -4.3426   -1.7127    0.0000 H   0  0  0

+   -3.8557    2.4647    0.0000 H   0  0  0

+    5.1239   -2.2262    0.0000 H   0  0  0

+    4.5512    2.5456    0.0000 H   0  0  0

+    5.5630    0.1350    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  2  0

+ 11 17  1  0

+ 13 18  2  0

+ 13 19  1  0

+ 15 20  2  0

+ 20 21  1  0

+  5  7  1  0

+  9 12  1  0

+ 14 18  1  0

+ 16 20  1  0

+ 17 19  2  0

+  6 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+114656-96-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    0.5967    0.1264   -0.0040 C   0  0  0

+   -0.7411   -0.2938   -0.0030 C   0  0  0

+    0.8814    1.5004   -0.0018 C   0  0  0

+    1.7008   -0.8491   -0.0013 C   0  0  0

+   -1.7412    0.7035    0.0004 C   0  0  0

+   -1.3499   -1.5202   -0.0051 N   0  0  0

+   -0.0991    2.3936    0.0017 N   0  0  0

+    2.2978    1.9450   -0.0028 C   0  0  0

+    3.1054   -0.3671   -0.0020 C   0  0  0

+    1.4636   -2.0401    0.0018 O   0  0  0

+   -3.0307   -0.0061    0.0005 C   0  0  0

+   -1.3691    2.0426    0.0028 C   0  0  0

+   -2.7276   -1.3769   -0.0029 C   0  0  0

+    3.3754    0.9594   -0.0057 C   0  0  0

+    2.5613    3.1325   -0.0010 O   0  0  0

+    4.1400   -1.2755    0.0006 N   0  0  0

+   -4.3592    0.4147    0.0036 C   0  0  0

+   -2.4340    3.1089    0.0064 C   0  0  0

+   -3.7653   -2.3030   -0.0033 C   0  0  0

+    5.5836   -1.5250    0.0017 C   0  0  0

+    4.5742   -2.6747    0.0103 C   0  0  0

+   -5.3731   -0.5188    0.0032 C   0  0  0

+   -5.0752   -1.8729   -0.0002 C   0  0  0

+   -0.8459   -2.4358    0.0000 H   0  0  0

+    4.3693    1.2828    0.0000 H   0  0  0

+   -4.5860    1.4350    0.0000 H   0  0  0

+   -1.6945    3.8475    0.0000 H   0  0  0

+   -3.1726    3.8484    0.0000 H   0  0  0

+   -3.1735    2.3703    0.0000 H   0  0  0

+   -3.5518   -3.3261    0.0000 H   0  0  0

+    6.4814   -2.0600    0.0000 H   0  0  0

+    5.9462   -0.5447    0.0000 H   0  0  0

+    3.6491   -3.1611    0.0000 H   0  0  0

+    5.2209   -3.4958    0.0000 H   0  0  0

+   -6.3700   -0.2049    0.0000 H   0  0  0

+   -5.8505   -2.5738    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

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+  7 12  2  0

+  9 14  2  0

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+ 20 21  1  0

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+ 20 32  1  0

+ 21 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-99-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.1508   -0.0924    0.3675 C   0  0  0

+   -1.1817    0.4606   -0.0680 C   0  0  0

+    0.1486   -0.2929    1.8843 C   0  0  0

+    0.4404   -1.6744   -0.4474 Cl  0  0  0

+    1.4581    1.0644   -0.0839 Cl  0  0  0

+   -2.3057   -0.2351    0.1655 O   0  0  0

+   -1.2383    1.5300   -0.6274 O   0  0  0

+   -0.8881   -0.2815    0.0000 H   0  0  0

+    0.1372   -1.3296    0.0000 H   0  0  0

+    1.1853   -0.3043    0.0000 H   0  0  0

+   -3.1872   -0.7807    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+  2  7  2  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  6 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91687-67-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -2.2550   -1.3932   -0.1489 C   0  0  0

+   -3.3791   -0.3896   -0.1505 C   0  0  0

+   -0.9755   -0.9718   -0.1063 N   0  0  0

+   -2.5017   -2.5802   -0.1808 O   0  0  0

+   -4.2704   -0.6202    1.0716 C   0  0  0

+   -2.6344    1.4287   -0.0846 Br  0  0  0

+    0.1174   -1.9475   -0.1048 C   0  0  0

+    1.4377   -1.2227   -0.0533 C   0  0  0

+    2.0136   -0.9216    1.1671 C   0  0  0

+    2.0752   -0.8644   -1.2262 C   0  0  0

+    3.2245   -0.2574    1.2149 C   0  0  0

+    3.2865   -0.2000   -1.1796 C   0  0  0

+    3.8606    0.1062    0.0411 C   0  0  0

+    5.3818    0.9406    0.1004 Cl  0  0  0

+   -4.0519    0.3812    0.0000 H   0  0  0

+   -0.7669    0.0298    0.0000 H   0  0  0

+   -4.5267    0.3703    0.0000 H   0  0  0

+   -5.2609   -0.8765    0.0000 H   0  0  0

+   -4.0141   -1.6107    0.0000 H   0  0  0

+   -0.6459   -2.6288    0.0000 H   0  0  0

+    0.7080   -2.7829    0.0000 H   0  0  0

+    2.4966   -1.8235    0.0000 H   0  0  0

+    1.5786    0.0300    0.0000 H   0  0  0

+    3.7244   -1.1500    0.0000 H   0  0  0

+    2.7998    0.6999    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2 15  1  0

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+  5 19  1  0

+  7 20  1  0

+  7 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+85723-20-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 63 65                          1 V2000

+    3.6088   -1.0344    0.3967 C   0  0  0

+    2.7994   -1.7565   -0.4779 C   0  0  0

+    3.4159    0.3593    0.8167 C   0  0  0

+    4.6483   -1.9015    0.8079 C   0  0  0

+    3.3338   -2.9892   -0.5865 N   0  0  0

+    1.6603   -1.2949   -1.1152 N   0  0  0

+    4.0555    1.4544    0.0589 C   0  0  0

+    2.7292    0.6123    1.7890 O   0  0  0

+    4.4726   -3.0526    0.2234 N   0  0  0

+    5.7653   -1.5539    1.7580 C   0  0  0

+    2.8050   -4.0820   -1.4066 C   0  0  0

+    0.4918   -1.2343   -0.4464 C   0  0  0

+    3.9348    2.7771    0.4979 C   0  0  0

+    4.7885    1.1738   -1.0960 C   0  0  0

+   -0.7281   -0.6514   -1.1122 C   0  0  0

+    0.4219   -1.6488    0.6911 O   0  0  0

+    4.5370    3.7957   -0.2172 C   0  0  0

+    3.2316    3.0583    1.6167 F   0  0  0

+    5.3834    2.2005   -1.7984 C   0  0  0

+   -1.8638   -0.6993   -0.1817 N   0  0  0

+    5.2563    3.5082   -1.3624 C   0  0  0

+   -3.0135   -0.1196   -0.8888 C   0  0  0

+   -4.2383   -0.1383    0.0280 C   0  0  0

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+   -6.0289   -1.0789    0.0000 H   0  0  0

+   -8.9045    1.9641    0.0000 H   0  0  0

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+   -8.8545   -1.6806    0.0000 H   0  0  0

+   -7.8044   -1.9091    0.0000 H   0  0  0

+  -10.2326   -0.0870    0.0000 H   0  0  0

+   -9.7441   -1.2345    0.0000 H   0  0  0

+  1  2  2  0

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+ 31 62  1  0

+ 31 63  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+141511-29-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+   -0.7480    0.6403   -0.0339 C   0  0  0

+   -1.5615   -0.4803    0.1074 C   0  0  0

+    0.7247    0.4689   -0.0156 C   0  0  0

+   -1.3204    1.8971   -0.1952 C   0  0  0

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+   -5.7269   -0.1953   -0.3683 C   0  0  0

+    4.9292   -0.0993    0.0396 N   0  3  0

+    5.6680    0.8449    0.2541 O   0  0  0

+    5.3973   -1.2064   -0.1576 O   0  5  0

+   -0.7219    2.7425    0.0000 H   0  0  0

+   -1.9439   -2.0999    0.0000 H   0  0  0

+   -0.8579   -2.8717    0.0000 H   0  0  0

+    1.1785    2.5080    0.0000 H   0  0  0

+   -3.1214    2.9620    0.0000 H   0  0  0

+   -4.1239   -2.5716    0.0000 H   0  0  0

+   -2.8430   -2.0654    0.0000 H   0  0  0

+    0.0516   -2.9532    0.0000 H   0  0  0

+    1.2630   -2.4342    0.0000 H   0  0  0

+    3.0214   -1.9345    0.0000 H   0  0  0

+    3.5672    2.1783    0.0000 H   0  0  0

+   -4.7263    2.1167    0.0000 H   0  0  0

+   -5.9571    1.5072    0.0000 H   0  0  0

+   -6.2145   -1.4879    0.0000 H   0  0  0

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+   -6.5129    0.4793    0.0000 H   0  0  0

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+  1  2  2  0

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+ 15 33  1  0

+ 15 34  1  0

+ 16 35  1  0

+ 16 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108618-28-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+   -1.5756   -0.2950   -0.0016 C   0  0  0

+   -2.5984    0.6538    0.0001 C   0  0  0

+   -0.1665    0.1374   -0.0002 C   0  0  0

+   -1.8908   -1.6571    0.0011 C   0  0  0

+   -3.9274    0.2356   -0.0008 C   0  0  0

+    0.8166   -0.7774   -0.0019 C   0  0  0

+   -3.2103   -2.0633    0.0056 C   0  0  0

+   -4.2272   -1.1295   -0.0034 C   0  0  0

+   -4.9839    1.2023    0.0005 C   0  0  0

+    2.2249   -0.3452   -0.0005 C   0  0  0

+   -5.8220    1.9691    0.0015 N   0  0  0

+    3.2497   -1.2960   -0.0022 C   0  0  0

+    2.5401    1.0171   -0.0031 C   0  0  0

+    4.5654   -0.8879   -0.0008 C   0  0  0

+    3.8578    1.4172   -0.0018 C   0  0  0

+    4.8748    0.4679    0.0023 C   0  0  0

+    6.2083    0.8772    0.0042 N   0  0  0

+   -2.3687    1.6738    0.0000 H   0  0  0

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+   -1.1256   -2.3696    0.0000 H   0  0  0

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+    5.3324   -1.5984    0.0000 H   0  0  0

+    4.0942    2.4357    0.0000 H   0  0  0

+    6.9738    0.1650    0.0000 H   0  0  0

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+  1  2  1  0

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+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+30039-44-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -0.0896   -0.5452   -0.3862 C   0  0  0

+    0.7296   -1.4840    0.2130 C   0  0  0

+    0.4338    0.6652   -0.8000 C   0  0  0

+   -1.5520   -0.8442   -0.5938 C   0  0  0

+    2.0721   -1.2121    0.3981 C   0  0  0

+    1.7766    0.9372   -0.6148 C   0  0  0

+   -2.3522    0.1389    0.1145 O   0  0  0

+    2.5956   -0.0013   -0.0158 C   0  0  0

+   -3.6921    0.0704    0.0716 C   0  0  0

+    4.0334    0.2897    0.1820 N   0  3  0

+   -4.5226    1.0907    0.8066 C   0  0  0

+   -4.2323   -0.8092   -0.5564 O   0  0  0

+    4.4946    1.3564   -0.1827 O   0  0  0

+    4.7552   -0.5375    0.7095 O   0  5  0

+   -6.0073    0.7872    0.5959 C   0  0  0

+    0.4122   -2.4207    0.0000 H   0  0  0

+   -0.1891    1.4335    0.0000 H   0  0  0

+   -2.4090   -1.3379    0.0000 H   0  0  0

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+   -3.6656    1.5844    0.0000 H   0  0  0

+   -4.8730    2.0156    0.0000 H   0  0  0

+   -6.2054    1.7562    0.0000 H   0  0  0

+   -6.9763    0.5891    0.0000 H   0  0  0

+   -5.8092   -0.1818    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

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+  9 12  2  0

+ 10 13  2  0

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+  6  8  2  0

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+  6 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+134-72-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 61 60                          1 V2000

+  -13.6845   -0.8141   -0.0649 C   0  0  0

+  -14.7224    0.2429    0.2119 C   0  0  2

+  -12.9544   -1.3551    0.9765 C   0  0  0

+  -13.4667   -1.2468   -1.3598 C   0  0  0

+  -14.2523    1.5815   -0.3610 C   0  0  1

+  -14.9100    0.3683    1.6229 O   0  0  0

+  -12.0022   -2.3248    0.7226 C   0  0  0

+  -12.5149   -2.2162   -1.6136 C   0  0  0

+  -15.2298    2.6266   -0.0289 N   0  0  0

+  -12.8933    1.9446    0.2406 C   0  0  0

+  -11.7804   -2.7532   -0.5726 C   0  0  0

+  -15.1734    3.6170   -1.1123 C   0  0  0

+    2.6631   -1.1274    0.1124 C   0  0  0

+    1.6253   -0.0704    0.3892 C   0  0  2

+    3.3938   -1.6683    1.1540 C   0  0  0

+    2.8805   -1.5602   -1.1821 C   0  0  0

+    2.0954    1.2682   -0.1836 C   0  0  1

+    1.4378    0.0550    1.8003 O   0  0  0

+    4.3457   -2.6378    0.9001 C   0  0  0

+    3.8326   -2.5300   -1.4361 C   0  0  0

+    1.1179    2.3133    0.1485 N   0  0  0

+    3.4544    1.6314    0.4180 C   0  0  0

+    4.5671   -3.0666   -0.3955 C   0  0  0

+    1.1743    3.3038   -0.9349 C   0  0  0

+   17.2346    0.3787   -0.1396 S   0  0  0

+   16.1647    1.4352    0.0962 O   0  0  0

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+   16.5838   -0.8736    0.0264 O   0  0  0

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+  -15.2878   -0.4395    0.0000 H   0  0  0

+  -12.3727   -0.6866    0.0000 H   0  0  0

+  -14.1873   -1.7626    0.0000 H   0  0  0

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+  -11.2846   -1.8048    0.0000 H   0  0  0

+  -13.0945   -2.8866    0.0000 H   0  0  0

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+    2.1597   -2.0757    0.0000 H   0  0  0

+    2.6976    0.6180    0.0000 H   0  0  0

+    0.7012    0.5477    0.0000 H   0  0  0

+    5.0636   -2.1183    0.0000 H   0  0  0

+    3.2531   -3.2004    0.0000 H   0  0  0

+    0.2847    2.0115    0.0000 H   0  0  0

+    3.6832    0.7753    0.0000 H   0  0  0

+    4.3105    1.8602    0.0000 H   0  0  0

+    3.2256    2.4875    0.0000 H   0  0  0

+    5.1436   -3.7397    0.0000 H   0  0  0

+    2.0591    3.2534    0.0000 H   0  0  0

+    1.2247    4.1886    0.0000 H   0  0  0

+    0.2895    3.3542    0.0000 H   0  0  0

+   15.5341    2.0579    0.0000 H   0  0  0

+   19.1158    0.5695    0.0000 H   0  0  0

+  1  2  1  0

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+  8 11  1  0

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+ 24 58  1  0

+ 24 59  1  0

+ 26 60  1  0

+ 27 61  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+92-06-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -1.2033   -0.7193    0.0174 C   0  0  0

+   -2.4907    0.0186    0.0384 C   0  0  0

+   -0.0001   -0.0211   -0.0010 C   0  0  0

+   -1.1972   -2.1135    0.0221 C   0  0  0

+   -3.5702   -0.4374   -0.7151 C   0  0  0

+   -2.6261    1.1668    0.8163 C   0  0  0

+    1.2034   -0.7195   -0.0207 C   0  0  0

+   -0.0001   -2.8013    0.0025 C   0  0  0

+   -4.7655    0.2526   -0.6915 C   0  0  0

+   -3.8256    1.8488    0.8324 C   0  0  0

+    2.4908    0.0184   -0.0400 C   0  0  0

+    1.1974   -2.1133   -0.0217 C   0  0  0

+   -4.8927    1.3945    0.0782 C   0  0  0

+    3.5701   -0.4390    0.7129 C   0  0  0

+    2.6263    1.1681   -0.8157 C   0  0  0

+    4.7653    0.2513    0.6913 C   0  0  0

+    3.8258    1.8504   -0.8299 C   0  0  0

+    4.8925    1.3950   -0.0759 C   0  0  0

+   -0.0001    1.0140    0.0000 H   0  0  0

+   -2.0919   -2.6339    0.0000 H   0  0  0

+   -3.6343   -1.4705    0.0000 H   0  0  0

+   -1.7635    1.7389    0.0000 H   0  0  0

+   -0.0001   -3.8364    0.0000 H   0  0  0

+   -5.6318   -0.3139    0.0000 H   0  0  0

+   -3.7664    2.8822    0.0000 H   0  0  0

+    2.0921   -2.6337    0.0000 H   0  0  0

+   -5.7864    1.9166    0.0000 H   0  0  0

+    3.6337   -1.4721    0.0000 H   0  0  0

+    1.7636    1.7401    0.0000 H   0  0  0

+    5.6317   -0.3150    0.0000 H   0  0  0

+    3.7670    2.8838    0.0000 H   0  0  0

+    5.7865    1.9167    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  8 12  1  0

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+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1918-00-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    0.5893   -0.2036   -0.0686 C   0  0  0

+   -0.7977   -0.4034   -0.1204 C   0  0  0

+    1.0966    1.0956    0.0387 C   0  0  0

+    1.5064   -1.3554   -0.1208 C   0  0  0

+   -1.6519    0.6883   -0.0648 C   0  0  0

+   -1.3019   -1.6586   -0.2249 O   0  0  0

+    0.2316    2.1691    0.0927 C   0  0  0

+    2.8116    1.3567    0.1043 Cl  0  0  0

+    1.8440   -1.8946   -1.3087 O   0  0  0

+    1.9585   -1.8191    0.9075 O   0  0  0

+   -1.1372    1.9666    0.0417 C   0  0  0

+   -3.3701    0.4485   -0.1284 Cl  0  0  0

+   -1.5200   -2.1283    1.1069 C   0  0  0

+    0.6096    3.1356    0.0000 H   0  0  0

+    2.3947   -2.7742    0.0000 H   0  0  0

+   -1.7796    2.7817    0.0000 H   0  0  0

+   -2.4613   -1.6912    0.0000 H   0  0  0

+   -1.9571   -3.0696    0.0000 H   0  0  0

+   -0.5787   -2.5654    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  5 11  1  0

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+  6 13  1  0

+  7 11  2  0

+  7 14  1  0

+  9 15  1  0

+ 11 16  1  0

+ 13 17  1  0

+ 13 18  1  0

+ 13 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78-75-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.6998    1.1652   -0.3838 C   0  0  0

+   -0.5863    1.3048    0.4332 C   0  0  0

+    1.6575    2.3034   -0.0258 C   0  0  0

+    1.5507   -0.5598    0.0233 Br  0  0  0

+   -1.8169   -0.1577   -0.0269 Br  0  0  0

+    0.2251    2.3481    0.0000 H   0  0  0

+   -0.2033    2.5205    0.0000 H   0  0  0

+   -1.7034    1.9185    0.0000 H   0  0  0

+    2.6328    1.4828    0.0000 H   0  0  0

+    2.4781    3.2787    0.0000 H   0  0  0

+    0.6822    3.1240    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97-63-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.2888   -0.3797   -0.0013 C   0  0  0

+   -0.8584    0.3282   -0.0003 O   0  0  0

+    1.5824    0.3175   -0.0004 C   0  0  0

+    0.2532   -1.5945    0.0021 O   0  0  0

+   -2.1365   -0.3607   -0.0011 C   0  0  0

+    1.6265    1.8239    0.0016 C   0  0  0

+    2.7149   -0.3813   -0.0015 C   0  0  0

+   -3.2699    0.6672    0.0003 C   0  0  0

+   -2.9545   -1.0795    0.0000 H   0  0  0

+   -1.5148   -1.2547    0.0000 H   0  0  0

+    2.7150    1.7920    0.0000 H   0  0  0

+    1.6584    2.9124    0.0000 H   0  0  0

+    0.5380    1.8558    0.0000 H   0  0  0

+    2.6830   -1.4698    0.0000 H   0  0  0

+    3.6735    0.1354    0.0000 H   0  0  0

+   -2.5384    1.4738    0.0000 H   0  0  0

+   -4.0765    1.3987    0.0000 H   0  0  0

+   -4.0014   -0.1394    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+51-45-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.2579    0.0112    0.3087 C   0  0  0

+   -1.1941    0.0007    0.7120 C   0  0  0

+    1.0181    1.1061    0.1171 C   0  0  0

+    1.0211   -1.0685    0.0833 N   0  0  0

+   -2.0716    0.0221   -0.5411 C   0  0  0

+    2.2650    0.6657   -0.2365 N   0  0  0

+    2.2241   -0.6841   -0.2454 C   0  0  0

+   -3.4870    0.0119   -0.1480 N   0  0  0

+   -1.7039   -0.8547    0.0000 H   0  0  0

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+  1  2  1  0

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+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4196-87-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 58                          1 V2000

+    0.0013    1.3621   -0.3746 C   0  0  0

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+   -2.4335    1.3546   -0.4188 O   0  0  0

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+   -3.6571    1.2423   -0.9710 C   0  0  0

+   -0.0010   -2.0998    0.9556 C   0  0  0

+    3.6595    1.2376   -0.9708 C   0  0  0

+   -3.7687    0.9997   -2.1560 O   0  0  0

+   -4.8632    1.4142   -0.1354 C   0  0  0

+   -0.0009   -1.9663    2.1629 O   0  0  0

+   -0.0018   -3.4525    0.3620 C   0  0  0

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+ 28 22  1  0

+ 29 23  2  0

+ 30 24  2  0

+ 31 26  2  0

+ 32 28  2  0

+ 25 30  1  0

+ 27 31  1  0

+ 29 32  1  0

+  2 33  1  0

+  2 34  1  0

+  3 35  1  0

+  3 36  1  0

+  4 37  1  0

+  4 38  1  0

+  5 39  1  0

+  5 40  1  0

+  5 41  1  0

+ 18 42  1  0

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+ 23 47  1  0

+ 24 48  1  0

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+ 27 51  1  0

+ 28 52  1  0

+ 29 53  1  0

+ 30 54  1  0

+ 31 55  1  0

+ 32 56  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100-21-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.3870    0.0229   -0.0008 C   0  0  0

+   -2.8664    0.0229   -0.0009 C   0  0  0

+   -0.6889    1.2320    0.0005 C   0  0  0

+   -0.6892   -1.1859    0.0037 C   0  0  0

+   -3.5399   -1.1435   -0.0022 O   0  0  0

+   -3.4736    1.0746    0.0003 O   0  0  0

+    0.6889    1.2320    0.0005 C   0  0  0

+    0.6891   -1.1859    0.0037 C   0  0  0

+    1.3870    0.0229   -0.0008 C   0  0  0

+    2.8664    0.0229   -0.0009 C   0  0  0

+    3.5399   -1.1435   -0.0022 O   0  0  0

+    3.4736    1.0746    0.0003 O   0  0  0

+   -1.2090    2.1329    0.0000 H   0  0  0

+   -1.2094   -2.0868    0.0000 H   0  0  0

+   -4.0601   -2.0444    0.0000 H   0  0  0

+    1.2090    2.1329    0.0000 H   0  0  0

+    1.2092   -2.0868    0.0000 H   0  0  0

+    4.0601   -2.0444    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

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+  9 10  1  0

+ 10 11  1  0

+ 10 12  2  0

+  8  9  2  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  7 16  1  0

+  8 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+121-14-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    1.0286   -0.0179   -0.0109 C   0  0  0

+   -0.2225   -0.6052    0.0251 C   0  0  0

+    1.1447    1.3581   -0.0697 C   0  0  0

+    2.2438   -0.8625    0.0196 N   0  3  0

+   -1.3571    0.1837    0.0025 C   0  0  0

+    0.0097    2.1472   -0.0924 C   0  0  0

+    2.5084    1.9982   -0.1086 C   0  0  0

+    2.5068   -1.5855   -0.9247 O   0  0  0

+    2.9807   -0.8345    0.9889 O   0  5  0

+   -1.2410    1.5601   -0.0563 C   0  0  0

+   -2.6966   -0.4450    0.0416 N   0  3  0

+   -3.6965    0.2502    0.0216 O   0  0  0

+   -2.7989   -1.6576    0.0938 O   0  5  0

+   -0.3098   -1.6377    0.0000 H   0  0  0

+    0.0970    3.1798    0.0000 H   0  0  0

+    2.9487    1.0602    0.0000 H   0  0  0

+    3.4464    2.4385    0.0000 H   0  0  0

+    2.0681    2.9362    0.0000 H   0  0  0

+   -2.0915    2.1521    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+  6 10  2  0

+  2 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+29743-15-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 45                          1 V2000

+   -1.0061    0.8984   -0.1235 C   0  0  0

+   -1.6397   -0.2401   -0.0813 N   0  0  0

+    0.4643    0.9232   -0.0951 C   0  0  0

+   -3.0078   -0.2632   -0.1077 C   0  0  0

+    1.1466    2.1437   -0.1403 C   0  0  0

+    1.1853   -0.2736   -0.0169 C   0  0  0

+   -3.6802   -1.3486   -0.6734 C   0  0  0

+   -3.7381    0.7960    0.4362 C   0  0  0

+    2.5234    2.1616   -0.1129 C   0  0  0

+    2.5614   -0.2450    0.0099 C   0  0  0

+   -5.0595   -1.3652   -0.6967 C   0  0  0

+   -5.1166    0.7661    0.4061 C   0  0  0

+    3.2348    0.9701   -0.0406 C   0  0  0

+   -5.7764   -0.3100   -0.1613 C   0  0  0

+    4.5920    0.9930   -0.0139 O   0  0  0

+   -7.2829   -0.3354   -0.1904 C   0  0  0

+    5.0267   -0.3662    0.0609 C   0  0  0

+   -7.8064   -1.0041    1.0822 C   0  0  0

+    6.5556   -0.4116    0.0944 C   0  0  0

+    7.0210   -1.8669    0.1745 C   0  0  0

+    8.5500   -1.9122    0.2080 C   0  0  0

+   -1.5378    1.7856    0.0000 H   0  0  0

+    0.6175    3.0324    0.0000 H   0  0  0

+    0.6859   -1.1794    0.0000 H   0  0  0

+   -3.1716   -2.2492    0.0000 H   0  0  0

+   -3.2671    1.7169    0.0000 H   0  0  0

+    3.0281    3.0644    0.0000 H   0  0  0

+    3.0956   -1.1307    0.0000 H   0  0  0

+   -5.5381   -2.2822    0.0000 H   0  0  0

+   -5.6316    1.6631    0.0000 H   0  0  0

+   -7.0671    0.6762    0.0000 H   0  0  0

+   -8.2200    0.1025    0.0000 H   0  0  0

+    4.0123   -0.5681    0.0000 H   0  0  0

+    5.1129   -1.3969    0.0000 H   0  0  0

+   -8.6208   -0.3665    0.0000 H   0  0  0

+   -8.4440   -1.8185    0.0000 H   0  0  0

+   -6.9920   -1.6417    0.0000 H   0  0  0

+    7.5700   -0.2097    0.0000 H   0  0  0

+    6.4695    0.6191    0.0000 H   0  0  0

+    6.0066   -2.0688    0.0000 H   0  0  0

+    7.1072   -2.8976    0.0000 H   0  0  0

+    8.5194   -2.9461    0.0000 H   0  0  0

+    9.5839   -1.9428    0.0000 H   0  0  0

+    8.5806   -0.8783    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  2  1  0

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+ 13  9  2  0

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+ 10 13  1  0

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+ 16 31  1  0

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+ 19 39  1  0

+ 20 40  1  0

+ 20 41  1  0

+ 21 42  1  0

+ 21 43  1  0

+ 21 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4836-66-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.7513    0.4676    0.0070 C   0  0  0

+   -1.1489   -0.8555   -0.0340 C   0  0  0

+    0.5943    0.7846    0.0298 C   0  0  0

+   -1.7658    1.5453    0.0204 N   0  3  0

+   -0.2012   -1.8619   -0.0524 C   0  0  0

+   -2.6156   -1.2010   -0.0583 C   0  0  0

+    1.5417   -0.2216    0.0114 C   0  0  0

+   -1.8024    2.3586   -0.8855 O   0  0  0

+   -2.5641    1.6187    0.9374 O   0  5  0

+    1.1439   -1.5450   -0.0301 C   0  0  0

+   -2.7697   -2.6211   -0.0996 O   0  0  0

+    2.9822    0.1178    0.0363 N   0  3  0

+    3.8172   -0.7688    0.0202 O   0  0  0

+    3.3327    1.2837    0.0729 O   0  5  0

+    0.8927    1.7772    0.0000 H   0  0  0

+   -0.4996   -2.8545    0.0000 H   0  0  0

+   -2.7378   -0.1717    0.0000 H   0  0  0

+   -3.6521   -1.2062    0.0000 H   0  0  0

+    1.8543   -2.2998    0.0000 H   0  0  0

+   -2.8815   -3.6515    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

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+  7 10  1  0

+  3 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111955-18-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+    1.4686   -0.2066   -0.1695 C   0  0  0

+    0.4459    0.5786    0.5259 N   0  0  0

+    2.7238    0.6474   -0.3626 C   0  0  1

+    1.7856   -1.3638    0.6017 O   0  0  0

+   -0.9071    0.3277    0.2900 C   0  0  0

+    0.7955    1.5018    1.3563 N   0  0  0

+    3.7730   -0.1716   -1.1229 C   0  0  2

+    2.3936    1.8157   -1.1164 O   0  0  0

+    2.6410   -2.1878   -0.1881 C   0  0  0

+   -1.5755    1.0075   -0.7208 C   0  0  0

+   -1.5873   -0.6067    1.0621 C   0  0  0

+   -0.0513    2.0913    2.0036 O   0  0  0

+    3.9922   -1.4959   -0.3827 C   0  0  2

+    5.0019    0.5561   -1.1712 O   0  0  0

+   -2.9139    0.7568   -0.9513 C   0  0  0

+   -2.9252   -0.8522    0.8260 C   0  0  0

+    4.5826   -1.2367    0.8926 O   0  0  0

+   -3.5888   -0.1694   -0.1775 C   0  0  0

+   -5.0234   -0.4350   -0.4272 N   0  3  0

+   -5.6193   -1.2505    0.2535 O   0  0  0

+   -5.6080    0.1620   -1.3134 O   0  5  0

+    0.7173   -0.7115    0.0000 H   0  0  0

+    3.4751    1.1523    0.0000 H   0  0  0

+    2.9947   -0.6339    0.0000 H   0  0  0

+    2.1474    2.6868    0.0000 H   0  0  0

+    1.9451   -2.7667    0.0000 H   0  0  0

+    3.1397   -2.9432    0.0000 H   0  0  0

+   -1.3042    1.8711    0.0000 H   0  0  0

+   -1.1053   -1.3729    0.0000 H   0  0  0

+    4.3806   -2.3135    0.0000 H   0  0  0

+    5.7808    1.0173    0.0000 H   0  0  0

+   -3.3971    1.5222    0.0000 H   0  0  0

+   -3.2006   -1.7145    0.0000 H   0  0  0

+    5.4115   -0.8728    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+ 11 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+937-40-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.7177    0.3748    0.4797 C   0  0  0

+   -0.5832    0.9173    1.0130 C   0  0  0

+    1.7026    1.2425    0.0469 C   0  0  0

+    0.9283   -0.9907    0.4288 C   0  0  0

+   -1.6825    0.4936    0.1422 N   0  0  0

+    2.8961    0.7449   -0.4424 C   0  0  0

+    2.1214   -1.4881   -0.0603 C   0  0  0

+   -2.2116   -0.6732    0.2927 N   0  0  0

+   -2.1808    1.3951   -0.8996 C   0  0  0

+    3.1043   -0.6203   -0.4987 C   0  0  0

+   -3.1255   -1.0254   -0.4314 O   0  0  0

+    0.0147    1.6808    0.0000 H   0  0  0

+   -1.1601    1.6968    0.0000 H   0  0  0

+    1.5446    2.1994    0.0000 H   0  0  0

+    0.1648   -1.5887    0.0000 H   0  0  0

+    3.6601    1.3422    0.0000 H   0  0  0

+    2.2799   -2.4449    0.0000 H   0  0  0

+   -1.3320    1.8643    0.0000 H   0  0  0

+   -2.6500    2.2439    0.0000 H   0  0  0

+   -3.0296    0.9259    0.0000 H   0  0  0

+    4.0159   -0.9511    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+36050-09-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    1.3210    0.1117   -0.0033 C   0  0  0

+    0.1219   -0.6880   -0.0027 C   0  0  0

+    1.1612    1.4819   -0.0015 C   0  0  0

+    2.6569   -0.5062    0.0001 C   0  0  0

+   -1.0540   -0.0299   -0.0004 C   0  0  0

+   -0.5589    1.6810    0.0010 S   0  0  0

+    3.7585    0.2702   -0.0006 N   0  0  0

+    2.7666   -1.7176    0.0036 O   0  0  0

+   -2.4234   -0.5919    0.0001 N   0  3  0

+   -3.3873    0.1527    0.0024 O   0  0  0

+   -2.5863   -1.7990   -0.0018 O   0  5  0

+    0.1622   -1.7218    0.0000 H   0  0  0

+    1.8925    2.2138    0.0000 H   0  0  0

+    4.6975   -0.1642    0.0000 H   0  0  0

+    3.6652    1.3006    0.0000 H   0  0  0

+  1  2  1  0

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+  5  6  1  0

+  2 12  1  0

+  3 13  1  0

+  7 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+81-55-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -1.2783    0.0396   -0.0265 C   0  0  0

+   -1.2761   -1.3678   -0.0258 C   0  0  0

+   -0.0001    0.7804   -0.0015 C   0  0  0

+   -2.4873    0.7272   -0.0449 C   0  0  0

+    0.0002   -2.1052   -0.0002 C   0  0  0

+   -2.4904   -2.0603   -0.0490 C   0  0  0

+    1.2783    0.0399    0.0241 C   0  0  0

+   -0.0002    1.9956   -0.0025 O   0  0  0

+   -3.6832    0.0278   -0.0629 C   0  0  0

+   -2.4963    2.2074   -0.0457 N   0  3  0

+    1.2764   -1.3675    0.0247 C   0  0  0

+    0.0004   -3.3213    0.0000 O   0  0  0

+   -3.6885   -1.3521   -0.0725 C   0  0  0

+   -2.5009   -3.4162   -0.0490 O   0  0  0

+    2.4871    0.7278    0.0472 C   0  0  0

+   -3.1236    2.8131    0.8046 O   0  0  0

+   -1.8763    2.8197   -0.8968 O   0  5  0

+    2.4908   -2.0598    0.0485 C   0  0  0

+    3.6831    0.0285    0.0708 C   0  0  0

+    2.4958    2.2079    0.0462 N   0  3  0

+    3.6887   -1.3513    0.0714 C   0  0  0

+    2.5016   -3.4156    0.0489 O   0  0  0

+    3.1254    2.8127   -0.8031 O   0  0  0

+    1.8733    2.8212    0.8947 O   0  5  0

+   -4.5870    0.5486    0.0000 H   0  0  0

+   -4.5955   -1.8673    0.0000 H   0  0  0

+   -2.5090   -4.4593    0.0000 H   0  0  0

+    4.5869    0.5494    0.0000 H   0  0  0

+    4.5959   -1.8663    0.0000 H   0  0  0

+    2.5099   -4.4587    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  7 11  2  0

+  9 13  1  0

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+  9 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 19 28  1  0

+ 21 29  1  0

+ 22 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+90-46-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -1.1328    0.7541    0.2378 C   0  0  0

+   -1.2221   -0.5780   -0.1268 C   0  0  0

+    0.0000    1.3233    0.6848 O   0  0  0

+   -2.2754    1.5521    0.1508 C   0  0  0

+   -0.0003   -1.4599   -0.0725 C   0  0  0

+   -2.4238   -1.1139   -0.5486 C   0  0  0

+    1.1334    0.7529    0.2409 C   0  0  0

+   -3.4716    1.0171   -0.2762 C   0  0  0

+    1.2211   -0.5774   -0.1290 C   0  0  0

+    0.0010   -2.1972    1.1516 O   0  0  0

+   -3.5519   -0.3185   -0.6240 C   0  0  0

+    2.2775    1.5500    0.1578 C   0  0  0

+    2.4219   -1.1123   -0.5556 C   0  0  0

+    3.4722    1.0161   -0.2730 C   0  0  0

+    3.5506   -0.3182   -0.6281 C   0  0  0

+   -2.1809    2.5489    0.0000 H   0  0  0

+   -0.8914   -1.9167    0.0000 H   0  0  0

+   -2.5211   -2.1105    0.0000 H   0  0  0

+   -4.2951    1.5867    0.0000 H   0  0  0

+    0.0028   -3.1985    0.0000 H   0  0  0

+   -4.4543   -0.7525    0.0000 H   0  0  0

+    2.1834    2.5469    0.0000 H   0  0  0

+    2.5189   -2.1089    0.0000 H   0  0  0

+    4.2960    1.5853    0.0000 H   0  0  0

+    4.4525   -0.7533    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  1  0

+  6 11  1  0

+  7 12  1  0

+  9 13  1  0

+ 12 14  2  0

+ 13 15  2  0

+  7  9  2  0

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+ 14 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

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+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+50-65-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    2.2821    0.7178    0.1717 C   0  0  0

+    0.8147    0.7113    0.3216 C   0  0  0

+    2.9962    1.9186    0.2806 C   0  0  0

+    2.9685   -0.4742   -0.0739 C   0  0  0

+    0.0302    0.4340   -0.7386 N   0  0  0

+    0.3128    0.9561    1.4019 O   0  0  0

+    4.3759    1.9136    0.1384 C   0  0  0

+    2.3407    3.0814    0.5236 O   0  0  0

+    4.3403   -0.4612   -0.2126 C   0  0  0

+   -1.3540    0.3157   -0.5727 C   0  0  0

+    5.0421    0.7300   -0.1093 C   0  0  0

+    5.1923   -1.9427   -0.5177 Cl  0  0  0

+   -1.8878   -0.8083    0.0470 C   0  0  0

+   -2.1971    1.3233   -1.0215 C   0  0  0

+   -3.2554   -0.9212    0.2094 C   0  0  0

+   -0.8380   -2.0685    0.6155 Cl  0  0  0

+   -3.5634    1.2038   -0.8558 C   0  0  0

+   -4.0921    0.0824   -0.2439 C   0  0  0

+   -5.5567   -0.0419   -0.0687 N   0  3  0

+   -6.2948    0.8411   -0.4674 O   0  0  0

+   -6.0237   -1.0272    0.4740 O   0  5  0

+    2.4578   -1.3673    0.0000 H   0  0  0

+    0.2472   -0.5716    0.0000 H   0  0  0

+    4.8968    2.8008    0.0000 H   0  0  0

+    1.8355    3.9776    0.0000 H   0  0  0

+    6.0708    0.7198    0.0000 H   0  0  0

+   -1.8027    2.2735    0.0000 H   0  0  0

+   -3.6529   -1.8701    0.0000 H   0  0  0

+   -4.1517    2.0478    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  7 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 13 16  1  0

+ 14 17  1  0

+ 15 18  1  0

+ 18 19  1  0

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+ 19 21  1  0

+  9 11  1  0

+ 17 18  2  0

+  4 22  1  0

+  5 23  1  0

+  7 24  1  0

+  8 25  1  0

+ 11 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+611-33-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -2.4152    0.9505   -0.0005 Cl  0  0  0

+   -1.1376   -0.2248   -0.0013 C   0  0  0

+    0.2059    0.1922   -0.0005 C   0  0  0

+   -1.4318   -1.5549    0.0029 C   0  0  0

+    1.2307   -0.7863   -0.0012 C   0  0  0

+    0.5253    1.4902    0.0005 N   0  0  0

+   -0.4219   -2.5141    0.0024 C   0  0  0

+    0.8898   -2.1482   -0.0031 C   0  0  0

+    2.5746   -0.3669   -0.0003 C   0  0  0

+    1.7755    1.8843    0.0009 C   0  0  0

+    2.8309    0.9746    0.0011 C   0  0  0

+   -2.4310   -1.8604    0.0000 H   0  0  0

+   -0.6741   -3.5280    0.0000 H   0  0  0

+    1.6384   -2.8770    0.0000 H   0  0  0

+    3.3542   -1.0625    0.0000 H   0  0  0

+    1.9862    2.9077    0.0000 H   0  0  0

+    3.8175    1.3184    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  2  0

+  8  5  2  0

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+ 10  6  2  0

+ 11  9  2  0

+  7  8  1  0

+ 10 11  1  0

+  4 12  1  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+521-61-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+   -0.9818    0.8290    0.1358 C   0  0  0

+   -0.9254   -0.5796    0.1135 C   0  0  0

+    0.2673    1.6086    0.2798 C   0  0  0

+   -2.2051    1.4726    0.0171 C   0  0  0

+    0.3758   -1.2603    0.2338 C   0  0  0

+   -2.1045   -1.3189   -0.0236 C   0  0  0

+    1.5664    0.9274    0.0914 C   0  0  0

+    0.2264    2.7927    0.5497 O   0  0  0

+   -3.3728    0.7251   -0.1239 C   0  0  0

+    1.6176   -0.4797    0.0690 C   0  0  0

+    0.4260   -2.4531    0.4668 O   0  0  0

+   -3.3225   -0.6592   -0.1372 C   0  0  0

+   -2.0597   -2.6739   -0.0460 O   0  0  0

+    2.7353    1.6634   -0.0641 C   0  0  0

+   -4.5681    1.3573   -0.2399 O   0  0  0

+    2.8441   -1.1236   -0.1094 C   0  0  0

+    3.9454    1.0112   -0.2402 C   0  0  0

+   -5.5630    0.3395   -0.3677 C   0  0  0

+    4.0029   -0.3673   -0.2635 C   0  0  0

+    2.9059   -2.4780   -0.1321 O   0  0  0

+    5.2093    1.8146   -0.4083 C   0  0  0

+   -2.2493    2.5106    0.0000 H   0  0  0

+   -4.2053   -1.2070    0.0000 H   0  0  0

+   -2.0254   -3.7122    0.0000 H   0  0  0

+    2.7002    2.7017    0.0000 H   0  0  0

+   -6.3059    1.0657    0.0000 H   0  0  0

+   -6.2892   -0.4034    0.0000 H   0  0  0

+   -4.8201   -0.3867    0.0000 H   0  0  0

+    4.9266   -0.8428    0.0000 H   0  0  0

+    2.9533   -3.5158    0.0000 H   0  0  0

+    5.7666    0.9378    0.0000 H   0  0  0

+    6.0861    2.3719    0.0000 H   0  0  0

+    4.6520    2.6914    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+  4  9  1  0

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+  7 10  2  0

+  9 12  2  0

+ 17 19  1  0

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+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 18 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+ 21 31  1  0

+ 21 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+118174-26-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 39                          1 V2000

+   -3.4247    0.5480   -0.0156 C   0  0  0

+   -3.3648   -0.8629    0.0060 C   0  0  0

+   -2.2883    1.2630   -0.0151 N   0  3  0

+   -4.6771    1.1839   -0.0315 C   0  0  0

+   -2.1458   -1.4860    0.0268 N   0  3  0

+   -4.5478   -1.6011    0.0064 C   0  0  0

+   -1.1086    0.6441    0.0061 C   0  0  0

+   -2.3360    2.4799   -0.0337 O   0  5  0

+   -5.8149    0.4337   -0.0258 C   0  0  0

+   -1.0328   -0.7484    0.0263 C   0  0  0

+   -2.0662   -2.8996    0.0481 O   0  5  0

+   -5.7511   -0.9560   -0.0141 C   0  0  0

+    0.1313    1.4406    0.0069 C   0  0  0

+    1.2847    0.8458    0.0275 N   0  0  0

+    2.4634    1.6030    0.0282 N   0  0  0

+    3.6612    0.9854    0.0496 C   0  0  0

+    3.7249   -0.3597    0.0702 O   0  0  0

+    4.6836    1.6422    0.0502 O   0  0  0

+    5.0096   -1.0274   -0.0392 C   0  0  0

+    5.8868   -0.6443    1.1543 C   0  0  0

+    4.7975   -2.5426   -0.0508 C   0  0  0

+    5.6982   -0.5989   -1.3366 C   0  0  0

+   -4.7350    2.2062    0.0000 H   0  0  0

+   -4.5141   -2.6245    0.0000 H   0  0  0

+   -6.7274    0.8984    0.0000 H   0  0  0

+   -0.1178   -1.2081    0.0000 H   0  0  0

+   -6.6174   -1.5019    0.0000 H   0  0  0

+    0.0827    2.4634    0.0000 H   0  0  0

+    2.4148    2.6258    0.0000 H   0  0  0

+    6.2966   -1.5827    0.0000 H   0  0  0

+    6.8252   -0.2345    0.0000 H   0  0  0

+    5.4770    0.2941    0.0000 H   0  0  0

+    3.7834   -2.4006    0.0000 H   0  0  0

+    4.6555   -3.5567    0.0000 H   0  0  0

+    5.8116   -2.6846    0.0000 H   0  0  0

+    6.2392   -1.4683    0.0000 H   0  0  0

+    6.5676   -0.0579    0.0000 H   0  0  0

+    5.1572    0.2705    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

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+ 19 22  1  0

+  7 10  1  0

+  9 12  1  0

+  4 23  1  0

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+ 15 29  1  0

+ 20 30  1  0

+ 20 31  1  0

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+ 21 33  1  0

+ 21 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2508-23-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+   -1.5289    0.5604    0.0172 C   0  0  0

+   -1.8713   -0.8109   -0.0905 C   0  0  0

+   -0.1822    0.9456   -0.0854 C   0  0  0

+   -2.5436    1.5097    0.2308 C   0  0  0

+   -0.8590   -1.7642   -0.2983 C   0  0  0

+   -3.2196   -1.1935    0.0131 C   0  0  0

+    0.7841   -0.0140   -0.2890 C   0  0  0

+   -3.8378    1.1011    0.3311 C   0  0  0

+    0.4370   -1.3663   -0.3943 C   0  0  0

+   -4.1756   -0.2460    0.2148 C   0  0  0

+    2.1262    0.3661   -0.3922 N   0  0  0

+    3.0185   -0.0557    0.5255 C   0  0  0

+    2.5473    1.1942   -1.4609 O   0  0  0

+    3.0892    0.6166    1.8724 C   0  0  0

+    3.7647   -0.9764    0.2674 O   0  0  0

+    0.0747    1.9446    0.0000 H   0  0  0

+   -2.3153    2.5156    0.0000 H   0  0  0

+   -1.0929   -2.7688    0.0000 H   0  0  0

+   -3.4770   -2.1924    0.0000 H   0  0  0

+   -4.5888    1.8082    0.0000 H   0  0  0

+    1.1832   -2.0785    0.0000 H   0  0  0

+   -5.1691   -0.5232    0.0000 H   0  0  0

+    3.0148    2.1136    0.0000 H   0  0  0

+    4.1150    0.5087    0.0000 H   0  0  0

+    3.1971    1.6424    0.0000 H   0  0  0

+    2.0634    0.7245    0.0000 H   0  0  0

+  1  2  2  0

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+  3  7  2  0

+  4  8  2  0

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+  7  9  1  0

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+  3 16  1  0

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+  9 21  1  0

+ 10 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24260-08-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -1.1345    0.4903   -0.3779 C   0  0  0

+   -0.4583   -0.8336   -0.3990 C   0  0  0

+   -0.4096    1.6160   -0.1878 C   0  0  0

+   -2.5024    0.5709   -0.5580 N   0  0  0

+    0.9930   -0.9175   -0.2139 C   0  0  0

+   -1.1087   -1.8455   -0.5701 O   0  0  0

+    1.0405    1.5303   -0.0030 C   0  0  0

+   -3.3308   -0.1108    0.2577 C   0  0  0

+    1.7157    0.2069   -0.0243 C   0  0  0

+    1.6920    2.5419    0.1674 O   0  0  0

+   -4.8130   -0.1250   -0.0146 C   0  0  0

+   -2.8836   -0.7128    1.2106 O   0  0  0

+    3.0552    0.1286    0.1470 O   0  0  0

+    3.4002   -1.2564    0.0772 C   0  0  0

+    4.9104   -1.4157    0.2644 C   0  0  0

+   -0.8749    2.5323    0.0000 H   0  0  0

+   -2.8207    1.5481    0.0000 H   0  0  0

+    1.4593   -1.8334    0.0000 H   0  0  0

+   -4.8228    0.9027    0.0000 H   0  0  0

+   -5.8407   -0.1348    0.0000 H   0  0  0

+   -4.8032   -1.1527    0.0000 H   0  0  0

+    2.3809   -1.3873    0.0000 H   0  0  0

+    3.4118   -2.2840    0.0000 H   0  0  0

+    4.8026   -2.4377    0.0000 H   0  0  0

+    5.9324   -1.5235    0.0000 H   0  0  0

+    5.0182   -0.3937    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  2  0

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+  8 11  1  0

+  8 12  2  0

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+  7  9  1  0

+  3 16  1  0

+  4 17  1  0

+  5 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 14 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1421-85-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 42                          1 V2000

+    1.5851    2.2113   -0.2638 C   0  0  0

+    0.6781    1.0071   -0.1575 C   0  0  0

+    3.1023    1.9740   -0.2657 C   0  0  0

+    2.3790    2.3089    0.9204 O   0  0  0

+    1.2268   -0.2762   -0.0655 C   0  0  0

+   -0.6735    1.1926   -0.1524 C   0  0  0

+    3.5982    0.5515   -0.1629 C   0  0  0

+    2.6940   -0.4999   -0.0685 C   0  0  0

+    0.3902   -1.3823    0.0324 C   0  0  0

+   -1.5320    0.0962   -0.0547 C   0  0  0

+    4.9563    0.3025   -0.1627 C   0  0  0

+    3.1744   -1.8092    0.0260 C   0  0  0

+   -0.9973   -1.2095    0.0387 C   0  0  0

+   -2.9881    0.2622   -0.0460 C   0  0  0

+    5.4242   -0.9954   -0.0692 C   0  0  0

+    4.5320   -2.0485    0.0259 C   0  0  0

+   -1.8675   -2.3213    0.1381 C   0  0  0

+   -3.8026   -0.8882    0.0553 C   0  0  0

+   -3.5800    1.5237   -0.1356 C   0  0  0

+   -3.2065   -2.1676    0.1459 C   0  0  0

+   -5.1967   -0.7397    0.0645 C   0  0  0

+   -4.9411    1.6350   -0.1245 C   0  0  0

+   -5.7456    0.5059   -0.0239 C   0  0  0

+    1.0626    3.1160    0.0000 H   0  0  0

+    3.8764    2.6756    0.0000 H   0  0  0

+   -1.0659    2.1608    0.0000 H   0  0  0

+    0.7967   -2.3447    0.0000 H   0  0  0

+    5.6318    1.0995    0.0000 H   0  0  0

+    2.5039   -2.6104    0.0000 H   0  0  0

+    6.4524   -1.1808    0.0000 H   0  0  0

+    4.8870   -3.0311    0.0000 H   0  0  0

+   -1.4643   -3.2851    0.0000 H   0  0  0

+   -2.9842    2.3819    0.0000 H   0  0  0

+   -3.8174   -3.0151    0.0000 H   0  0  0

+   -5.8130   -1.5833    0.0000 H   0  0  0

+   -5.3814    2.5824    0.0000 H   0  0  0

+   -6.7849    0.6123    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  9 13  2  0

+ 10 14  1  0

+ 11 15  2  0

+ 12 16  2  0

+ 13 17  1  0

+ 14 18  2  0

+ 14 19  1  0

+ 17 20  2  0

+ 18 21  1  0

+ 19 22  2  0

+ 21 23  2  0

+  3  4  1  0

+  7  8  2  0

+ 10 13  1  0

+ 15 16  1  0

+ 18 20  1  0

+ 22 23  1  0

+  1 24  1  0

+  3 25  1  0

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+  9 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+110520-17-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.2235    0.7165   -0.0036 C   0  0  0

+   -0.2355   -0.6989   -0.0025 C   0  0  0

+    1.0637    1.4394   -0.0026 C   0  0  0

+   -1.4078    1.4390    0.0000 C   0  0  0

+    1.0403   -1.4422   -0.0001 C   0  0  0

+   -1.4318   -1.4007   -0.0030 C   0  0  0

+    2.2738    0.7259   -0.0007 C   0  0  0

+    1.0847    2.8351   -0.0029 C   0  0  0

+   -2.6283    0.7629    0.0045 C   0  0  0

+    2.2618   -0.7480    0.0006 C   0  0  0

+    1.0400   -2.8380    0.0010 C   0  0  0

+   -2.6425   -0.7038   -0.0051 C   0  0  0

+    3.4842    1.4212    0.0007 C   0  0  0

+    2.2895    3.5030   -0.0014 C   0  0  0

+   -3.8686    1.4307    0.0079 C   0  0  0

+    3.4612   -1.4621    0.0024 C   0  0  0

+    2.2342   -3.5247    0.0028 C   0  0  0

+   -3.8900   -1.3526   -0.0053 C   0  0  0

+    3.4844    2.7988    0.0004 C   0  0  0

+   -5.0069    0.6847    0.0117 C   0  0  0

+    3.4400   -2.8394    0.0034 C   0  0  0

+   -4.9917   -0.6403   -0.0068 N   0  0  0

+   -1.3859    2.4856    0.0000 H   0  0  0

+   -1.4275   -2.4476    0.0000 H   0  0  0

+    0.1867    3.3732    0.0000 H   0  0  0

+    0.1338   -3.3621    0.0000 H   0  0  0

+    4.3902    0.8967    0.0000 H   0  0  0

+    2.3033    4.5498    0.0000 H   0  0  0

+   -3.9137    2.4766    0.0000 H   0  0  0

+    4.3753   -0.9518    0.0000 H   0  0  0

+    2.2316   -4.5716    0.0000 H   0  0  0

+   -3.9394   -2.3983    0.0000 H   0  0  0

+    4.3934    3.3181    0.0000 H   0  0  0

+   -5.9308    1.1770    0.0000 H   0  0  0

+    4.3408   -3.3729    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

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+  5 10  2  0

+  5 11  1  0

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+  7 13  1  0

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+ 12 18  1  0

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+ 15 20  2  0

+ 16 21  2  0

+ 18 22  2  0

+  7 10  1  0

+  9 12  1  0

+ 14 19  1  0

+ 17 21  1  0

+ 20 22  1  0

+  4 23  1  0

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+  8 25  1  0

+ 11 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+18458-01-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -0.0358   -0.2145    0.4475 C   0  0  0

+   -1.4956   -0.3867    0.7797 C   0  0  0

+    0.5368    1.0435    0.4798 C   0  0  0

+    0.7320   -1.3149    0.1160 C   0  0  0

+   -2.3282   -0.2552   -0.4972 C   0  0  0

+    1.8756    1.2015    0.1750 C   0  0  0

+    2.0712   -1.1569   -0.1888 C   0  0  0

+   -3.8103   -0.4300   -0.1598 C   0  0  0

+   -3.2203    0.8541   -0.3719 O   0  0  0

+    2.6423    0.1015   -0.1622 C   0  0  0

+    4.1021    0.2737   -0.4944 C   0  0  0

+   -2.0713   -1.2486    0.0000 H   0  0  0

+   -0.9541   -1.2706    0.0000 H   0  0  0

+   -0.0743    1.8807    0.0000 H   0  0  0

+    0.3074   -2.2605    0.0000 H   0  0  0

+   -2.3485   -1.2915    0.0000 H   0  0  0

+    2.3004    2.1470    0.0000 H   0  0  0

+    2.6828   -1.9938    0.0000 H   0  0  0

+   -4.8151   -0.1756    0.0000 H   0  0  0

+   -3.8779   -1.4643    0.0000 H   0  0  0

+    4.2235   -0.7557    0.0000 H   0  0  0

+    5.1315    0.3951    0.0000 H   0  0  0

+    3.9807    1.3031    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

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+  8  9  1  0

+  2 12  1  0

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+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1204-60-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.0474   -0.3894    0.0730 C   0  0  0

+   -1.4915   -0.0515    0.0175 C   0  0  0

+    0.9074    0.6022   -0.1225 C   0  0  0

+    0.3534   -1.7008    0.3271 C   0  0  0

+   -2.3904   -0.9228   -0.5946 C   0  0  0

+   -1.9540    1.1350    0.5821 C   0  0  0

+    2.2642    0.2765   -0.0682 C   0  0  0

+    1.6971   -2.0197    0.3802 C   0  0  0

+   -3.7322   -0.6038   -0.6430 C   0  0  0

+   -3.2983    1.4441    0.5280 C   0  0  0

+    2.6523   -1.0444    0.1823 C   0  0  0

+    3.2827    1.3189   -0.2744 C   0  0  0

+   -4.1853    0.5783   -0.0853 C   0  0  0

+    4.4603    1.0339   -0.2268 O   0  0  0

+    0.6178    1.5932    0.0000 H   0  0  0

+   -0.3531   -2.4537    0.0000 H   0  0  0

+   -2.1168   -1.9183    0.0000 H   0  0  0

+   -1.2790    1.9162    0.0000 H   0  0  0

+    1.9838   -3.0115    0.0000 H   0  0  0

+   -4.4123   -1.3806    0.0000 H   0  0  0

+   -3.5773    2.4381    0.0000 H   0  0  0

+    3.6540   -1.2944    0.0000 H   0  0  0

+    2.9976    2.3112    0.0000 H   0  0  0

+   -5.1938    0.7993    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  7 12  1  0

+  9 13  1  0

+ 12 14  2  0

+  8 11  2  0

+ 10 13  2  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+124-09-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    0.6087   -0.4634    0.0000 C   0  0  0

+   -0.6087    0.4634    0.0000 C   0  0  0

+    1.8882    0.3755    0.0000 C   0  0  0

+   -1.8882   -0.3755    0.0000 C   0  0  0

+    3.1056   -0.5513    0.0000 C   0  0  0

+   -3.1056    0.5513    0.0000 C   0  0  0

+    4.3341    0.2542    0.0000 N   0  0  0

+   -4.3341   -0.2542    0.0000 N   0  0  0

+   -0.1851   -1.2920    0.0000 H   0  0  0

+    1.3423   -1.3458    0.0000 H   0  0  0

+    0.1851    1.2920    0.0000 H   0  0  0

+   -1.3423    1.3458    0.0000 H   0  0  0

+    2.6820    1.2041    0.0000 H   0  0  0

+    1.1546    1.2579    0.0000 H   0  0  0

+   -2.6820   -1.2041    0.0000 H   0  0  0

+   -1.1546   -1.2579    0.0000 H   0  0  0

+    2.3118   -1.3799    0.0000 H   0  0  0

+    3.8392   -1.4337    0.0000 H   0  0  0

+   -2.3118    1.3799    0.0000 H   0  0  0

+   -3.8392    1.4337    0.0000 H   0  0  0

+    5.3588   -0.2622    0.0000 H   0  0  0

+    4.2690    1.3998    0.0000 H   0  0  0

+   -5.3588    0.2622    0.0000 H   0  0  0

+   -4.2690   -1.3998    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

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+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

+  8 23  1  0

+  8 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3740-52-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    0.9743    0.4258   -0.0572 C   0  0  0

+    0.2770   -0.6706   -0.5285 C   0  0  0

+    2.2707    0.2764    0.3995 C   0  0  0

+    0.3353    1.7609   -0.0472 N   0  3  0

+    0.8759   -1.9166   -0.5433 C   0  0  0

+   -1.1362   -0.5079   -1.0258 C   0  0  0

+    2.8694   -0.9692    0.3847 C   0  0  0

+   -0.0298    2.2692   -1.0921 O   0  0  0

+    0.1745    2.3511    1.0061 O   0  5  0

+    2.1720   -2.0658   -0.0872 C   0  0  0

+   -2.0971   -0.7051    0.1182 C   0  0  0

+   -3.4193   -0.6061   -0.0911 O   0  0  0

+   -1.6774   -0.9524    1.2239 O   0  0  0

+    2.8382    1.0735    0.0000 H   0  0  0

+    0.3084   -2.7137    0.0000 H   0  0  0

+   -0.6394    0.3351    0.0000 H   0  0  0

+   -1.7050    0.2883    0.0000 H   0  0  0

+    3.8462   -1.0271    0.0000 H   0  0  0

+    2.5931   -2.9491    0.0000 H   0  0  0

+   -4.3951   -0.5330    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

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+ 11 13  2  0

+  7 10  1  0

+  3 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4316-73-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.4467   -0.6614    0.0000 C   0  0  0

+   -0.9149   -0.0157    0.0000 C   0  0  0

+    1.4826    0.3802    0.0000 N   0  0  0

+   -2.0194   -0.7785    0.0000 O   0  0  0

+   -1.0125    1.1886    0.0000 O   0  0  0

+    2.7779   -0.3126    0.0000 C   0  0  0

+   -0.1349   -1.5971    0.0000 H   0  0  0

+    1.3107   -1.3450    0.0000 H   0  0  0

+    1.3196    1.4698    0.0000 H   0  0  0

+   -2.9259   -1.4046    0.0000 H   0  0  0

+    2.2583   -1.2841    0.0000 H   0  0  0

+    3.7494   -0.8322    0.0000 H   0  0  0

+    3.2975    0.6589    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  1  7  1  0

+  1  8  1  0

+  3  9  1  0

+  4 10  1  0

+  6 11  1  0

+  6 12  1  0

+  6 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5307-02-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.7098    0.2699    0.0018 C   0  0  0

+   -0.7152   -1.1233    0.0004 C   0  0  0

+    0.4927    0.9557    0.0017 C   0  0  0

+   -1.8845    0.9554   -0.0024 O   0  0  0

+    0.4831   -1.8204   -0.0010 C   0  0  0

+   -1.9327   -1.8204    0.0010 N   0  0  0

+    1.6912    0.2538    0.0003 C   0  0  0

+   -1.5518    2.3451    0.0003 C   0  0  0

+    1.6833   -1.1342   -0.0011 C   0  0  0

+    2.9076    0.9465   -0.0003 N   0  0  0

+    0.4987    1.9970    0.0000 H   0  0  0

+    0.4792   -2.8617    0.0000 H   0  0  0

+   -2.8327   -1.2965    0.0000 H   0  0  0

+   -1.9364   -2.8617    0.0000 H   0  0  0

+   -0.5391    2.1026    0.0000 H   0  0  0

+   -1.3093    3.3578    0.0000 H   0  0  0

+   -2.5645    2.5876    0.0000 H   0  0  0

+    2.5825   -1.6593    0.0000 H   0  0  0

+    3.8063    0.4205    0.0000 H   0  0  0

+    2.9138    1.9878    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+  7  9  2  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-73-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.6769   -1.2103   -0.0021 C   0  0  0

+   -0.7096   -1.1915   -0.0013 C   0  0  0

+    1.3866   -0.0188   -0.0015 C   0  0  0

+    1.3403   -2.3964    0.0021 O   0  0  0

+   -1.3866    0.0190    0.0001 C   0  0  0

+    0.7098    1.1914   -0.0001 C   0  0  0

+   -0.6771    1.2102    0.0008 C   0  0  0

+   -2.7454    0.0375    0.0004 O   0  0  0

+    1.4052    2.3589    0.0006 O   0  0  0

+   -1.2418   -2.0850    0.0000 H   0  0  0

+    2.4264   -0.0330    0.0000 H   0  0  0

+    1.8479   -3.3040    0.0000 H   0  0  0

+   -1.1848    2.1178    0.0000 H   0  0  0

+   -3.7852    0.0517    0.0000 H   0  0  0

+    1.9374    3.2524    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  5  7  2  0

+  5  8  1  0

+  6  9  1  0

+  6  7  1  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+779-03-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.2063    0.9486   -0.0026 C   0  0  0

+   -1.2103   -0.5168   -0.0018 C   0  0  0

+    0.0001    1.6482   -0.0024 C   0  0  0

+   -2.4427    1.6296    0.0022 C   0  0  0

+    0.0001   -1.2241   -0.0003 C   0  0  0

+   -2.4468   -1.1919   -0.0021 C   0  0  0

+    1.2062    0.9487   -0.0014 C   0  0  0

+   -3.5993    0.9182    0.0075 C   0  0  0

+    1.2102   -0.5169    0.0005 C   0  0  0

+    0.0002   -2.6119    0.0000 N   0  0  0

+   -3.6017   -0.4764   -0.0032 C   0  0  0

+    2.4427    1.6297   -0.0015 C   0  0  0

+    2.4468   -1.1920    0.0024 C   0  0  0

+    3.5992    0.9183   -0.0009 C   0  0  0

+    3.6016   -0.4764    0.0035 C   0  0  0

+    0.0001    2.6942    0.0000 H   0  0  0

+   -2.4678    2.6753    0.0000 H   0  0  0

+   -2.4755   -2.2375    0.0000 H   0  0  0

+   -4.5119    1.4293    0.0000 H   0  0  0

+   -0.9056   -3.1350    0.0000 H   0  0  0

+    0.9061   -3.1348    0.0000 H   0  0  0

+   -4.5160   -0.9845    0.0000 H   0  0  0

+    2.4678    2.6754    0.0000 H   0  0  0

+    2.4756   -2.2376    0.0000 H   0  0  0

+    4.5118    1.4294    0.0000 H   0  0  0

+    4.5160   -0.9844    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  9 13  1  0

+ 12 14  2  0

+ 13 15  2  0

+  7  9  1  0

+  8 11  1  0

+ 14 15  1  0

+  3 16  1  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+77784-22-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 48                          1 V2000

+   -0.9388    0.4987   -0.0013 C   0  0  0

+   -1.5016   -0.7925   -0.0617 C   0  0  0

+    0.5211    0.6279    0.0485 C   0  0  0

+   -1.7794    1.6171    0.0153 C   0  0  0

+   -0.6348   -1.9705   -0.0951 C   0  0  0

+   -2.8954   -0.9386   -0.0904 C   0  0  0

+    1.3143   -0.5415    0.0329 C   0  0  0

+    1.1309    1.8831    0.1103 C   0  0  0

+   -3.1546    1.4403   -0.0229 C   0  0  0

+   -1.5094    2.9539    0.0656 O   0  0  0

+    0.7146   -1.8184   -0.0405 C   0  0  0

+   -1.1834   -3.2466   -0.1975 N   0  0  0

+   -3.7003    0.1571   -0.0808 C   0  0  0

+   -3.4650   -2.3360   -0.1174 C   0  0  0

+    2.7148   -0.4173    0.0877 C   0  0  0

+    2.4918    1.9819    0.1592 C   0  0  0

+   -3.7532    2.6680   -0.0002 O   0  0  0

+   -2.7213    3.6063   -0.3570 C   0  0  0

+   -2.4473   -3.2742    0.5414 C   0  0  0

+   -0.2664   -4.1576    0.5005 C   0  0  0

+    3.2882    0.8392    0.1492 C   0  0  0

+    3.5002   -1.5275    0.0806 O   0  0  0

+    4.6421    0.9605    0.2004 O   0  0  0

+    3.9435   -1.7112   -1.2654 C   0  0  0

+    4.9295    2.3592    0.2566 C   0  0  0

+    0.5465    2.7455    0.0000 H   0  0  0

+    1.3216   -2.6651    0.0000 H   0  0  0

+   -4.7351    0.0368    0.0000 H   0  0  0

+   -4.3761   -1.8308    0.0000 H   0  0  0

+   -4.0750   -3.1805    0.0000 H   0  0  0

+    2.9401    2.9223    0.0000 H   0  0  0

+   -2.1272    4.4621    0.0000 H   0  0  0

+   -3.5046    4.2931    0.0000 H   0  0  0

+   -3.3311   -3.8258    0.0000 H   0  0  0

+   -2.1495   -4.2725    0.0000 H   0  0  0

+   -1.0006   -4.8967    0.0000 H   0  0  0

+    0.4727   -4.8918    0.0000 H   0  0  0

+    0.4678   -3.4185    0.0000 H   0  0  0

+    3.5447   -2.6736    0.0000 H   0  0  0

+    4.9059   -2.1100    0.0000 H   0  0  0

+    4.3423   -0.7488    0.0000 H   0  0  0

+    5.9500    2.1495    0.0000 H   0  0  0

+    5.1392    3.3797    0.0000 H   0  0  0

+    3.9090    2.5689    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  2  0

+  6 14  1  0

+  7 15  1  0

+  8 16  2  0

+  9 17  1  0

+ 10 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 15 21  2  0

+ 15 22  1  0

+ 21 23  1  0

+ 22 24  1  0

+ 23 25  1  0

+  7 11  1  0

+  9 13  1  0

+ 14 19  1  0

+ 16 21  1  0

+ 17 18  1  0

+  8 26  1  0

+ 11 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 20 37  1  0

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+ 24 39  1  0

+ 24 40  1  0

+ 24 41  1  0

+ 25 42  1  0

+ 25 43  1  0

+ 25 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+72492-12-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -2.6536    0.1356    0.0003 C   0  0  0

+   -1.6323   -0.9779    0.0000 C   0  0  0

+   -1.9159    1.3541    0.0014 O   0  0  0

+   -3.9664   -0.0033   -0.7662 C   0  0  0

+   -3.9675   -0.0044    0.7645 C   0  0  0

+   -0.3341   -0.2804   -0.0002 C   0  0  0

+   -1.8349   -2.1737    0.0002 O   0  0  0

+   -0.5861    1.1024    0.0006 C   0  0  0

+    0.9747   -0.7586   -0.0005 C   0  0  0

+    0.4914    1.9904    0.0000 C   0  0  0

+    2.0397    0.1430   -0.0003 C   0  0  0

+    1.7823    1.5223   -0.0012 C   0  0  0

+    3.4239   -0.3496    0.0002 C   0  0  0

+    4.5714    0.6273    0.0005 C   0  0  0

+    3.6431   -1.5425    0.0003 O   0  0  0

+   -3.7672    1.0241    0.0000 H   0  0  0

+   -4.8905    0.4878    0.0000 H   0  0  0

+   -4.8918    0.4865    0.0000 H   0  0  0

+   -4.1662   -1.0319    0.0000 H   0  0  0

+    1.1580   -1.7890    0.0000 H   0  0  0

+    0.3136    3.0217    0.0000 H   0  0  0

+    2.5802    2.1995    0.0000 H   0  0  0

+    5.2498   -0.1696    0.0000 H   0  0  0

+    5.3683    1.3057    0.0000 H   0  0  0

+    3.8930    1.4242    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  8  1  0

+  6  9  1  0

+  8 10  1  0

+  9 11  2  0

+ 10 12  2  0

+ 11 13  1  0

+ 13 14  1  0

+ 13 15  2  0

+  4  5  1  0

+  6  8  2  0

+ 11 12  1  0

+  4 16  1  0

+  4 17  1  0

+  5 18  1  0

+  5 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1985-51-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 36                          1 V2000

+    0.0000   -0.1561    0.0000 C   0  0  0

+   -1.2492    0.7272    0.0000 C   0  0  0

+    1.2492    0.7272    0.0000 C   0  0  0

+    0.0000   -1.0394    1.2493 C   0  0  0

+    0.0000   -1.0395   -1.2492 C   0  0  0

+   -2.4348   -0.1111    0.0000 O   0  0  0

+    2.4348   -0.1111    0.0000 O   0  0  0

+   -3.6591    0.4529    0.0000 C   0  0  0

+    3.6591    0.4529    0.0000 C   0  0  0

+   -4.8589   -0.3955    0.0000 C   0  0  0

+   -3.7706    1.6631    0.0000 O   0  0  0

+    4.8589   -0.3955    0.0000 C   0  0  0

+    3.7706    1.6631    0.0000 O   0  0  0

+   -4.7206   -1.8962    0.0000 C   0  0  0

+   -6.0677    0.1613    0.0000 C   0  0  0

+    4.7206   -1.8962    0.0000 C   0  0  0

+    6.0677    0.1613    0.0000 C   0  0  0

+   -0.5500    1.5105    0.0000 H   0  0  0

+   -1.9484    1.5105    0.0000 H   0  0  0

+    1.9484    1.5105    0.0000 H   0  0  0

+    0.5500    1.5105    0.0000 H   0  0  0

+   -1.0500   -1.0394    0.0000 H   0  0  0

+    0.0000   -2.0894    0.0000 H   0  0  0

+    1.0500   -1.0394    0.0000 H   0  0  0

+   -1.0500   -1.0395    0.0000 H   0  0  0

+    0.0000   -2.0895    0.0000 H   0  0  0

+    1.0500   -1.0395    0.0000 H   0  0  0

+   -5.7662   -1.9926    0.0000 H   0  0  0

+   -4.6242   -2.9418    0.0000 H   0  0  0

+   -3.6750   -1.7998    0.0000 H   0  0  0

+   -6.1641    1.2069    0.0000 H   0  0  0

+   -6.9250   -0.4450    0.0000 H   0  0  0

+    3.6750   -1.7998    0.0000 H   0  0  0

+    4.6242   -2.9418    0.0000 H   0  0  0

+    5.7662   -1.9926    0.0000 H   0  0  0

+    6.9250   -0.4450    0.0000 H   0  0  0

+    6.1641    1.2069    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  6  8  1  0

+  7  9  1  0

+  8 10  1  0

+  8 11  2  0

+  9 12  1  0

+  9 13  2  0

+ 10 14  1  0

+ 10 15  2  0

+ 12 16  1  0

+ 12 17  2  0

+  2 18  1  0

+  2 19  1  0

+  3 20  1  0

+  3 21  1  0

+  4 22  1  0

+  4 23  1  0

+  4 24  1  0

+  5 25  1  0

+  5 26  1  0

+  5 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+82-71-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.0064    2.6877   -0.0010 N   0  3  0

+   -0.0253    3.2978   -1.0550 O   0  5  0

+    0.0042    3.2956    1.0544 O   0  0  0

+   -0.0027    1.2075   -0.0026 C   0  0  0

+    1.1987    0.5163   -0.0230 C   0  0  0

+   -1.2008    0.5100    0.0221 C   0  0  0

+    2.3747    1.1971   -0.0410 O   0  0  0

+    1.1996   -0.8716   -0.0245 C   0  0  0

+   -2.3801    1.1847    0.0473 O   0  0  0

+   -1.1946   -0.8775    0.0205 C   0  0  0

+    2.4821   -1.6103   -0.0462 N   0  3  0

+    0.0044   -1.5643   -0.0061 C   0  0  0

+   -2.4733   -1.6228    0.0468 N   0  3  0

+    2.6121   -2.5839   -0.7665 O   0  0  0

+    3.4076   -1.2445    0.6561 O   0  5  0

+   -2.5960   -2.5965    0.7681 O   0  0  0

+   -3.4028   -1.2623   -0.6530 O   0  5  0

+    3.2714    1.7162    0.0000 H   0  0  0

+   -3.2794    1.6992    0.0000 H   0  0  0

+    0.0070   -2.6004    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  5  1  0

+  9  6  1  0

+ 10  6  2  0

+ 11  8  1  0

+ 12  8  2  0

+ 13 10  1  0

+ 14 11  2  0

+ 15 11  1  0

+ 16 13  2  0

+ 17 13  1  0

+ 10 12  1  0

+  7 18  1  0

+  9 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91-62-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.2135    0.6525   -0.0030 C   0  0  0

+   -0.4701   -0.7412   -0.0009 C   0  0  0

+    1.1128    1.1140   -0.0024 C   0  0  0

+   -1.3005    1.5464    0.0001 C   0  0  0

+    0.6147   -1.6358    0.0013 C   0  0  0

+   -1.7306   -1.1854   -0.0006 N   0  0  0

+    2.1371    0.2172    0.0003 C   0  0  0

+   -2.5633    1.0254    0.0051 C   0  0  0

+    1.8872   -1.1538    0.0014 C   0  0  0

+   -2.7456   -0.3555   -0.0023 C   0  0  0

+    3.5600    0.7137    0.0010 C   0  0  0

+    1.3123    2.1397    0.0000 H   0  0  0

+   -1.1459    2.5798    0.0000 H   0  0  0

+    0.4443   -2.6667    0.0000 H   0  0  0

+   -3.3917    1.6622    0.0000 H   0  0  0

+    2.6901   -1.8226    0.0000 H   0  0  0

+   -3.7171   -0.7402    0.0000 H   0  0  0

+    3.9043   -0.2729    0.0000 H   0  0  0

+    4.5466    1.0580    0.0000 H   0  0  0

+    3.2157    1.7003    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  7  9  1  0

+  8 10  2  0

+  3 12  1  0

+  4 13  1  0

+  5 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+132898-07-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+    0.7191   -0.3073   -0.0020 C   0  0  0

+   -0.7193   -0.5620   -0.0015 C   0  0  0

+    1.1726    1.0355   -0.0008 C   0  0  0

+    1.6022   -1.3046    0.0019 N   0  0  0

+   -1.5943    0.5275    0.0002 C   0  0  0

+   -1.4714   -1.6862   -0.0023 N   0  0  0

+    0.2356    2.0861    0.0004 C   0  0  0

+    2.4863    1.2842   -0.0012 N   0  0  0

+    2.8901   -1.0354    0.0018 C   0  0  0

+   -2.8714   -0.0064    0.0003 N   0  0  0

+   -1.0976    1.8333    0.0013 C   0  0  0

+   -2.7427   -1.3639   -0.0012 C   0  0  0

+    3.3395    0.2841   -0.0028 C   0  0  0

+    3.8886   -2.1641    0.0067 C   0  0  0

+   -4.1279    0.7470    0.0023 C   0  0  0

+   -2.0654    2.9884    0.0026 C   0  0  0

+   -3.7902   -2.2616   -0.0016 N   0  0  0

+    4.8197    0.5672   -0.0038 C   0  0  0

+    0.5708    3.0725    0.0000 H   0  0  0

+    3.1083   -2.8544    0.0000 H   0  0  0

+    4.5789   -2.9444    0.0000 H   0  0  0

+    4.6689   -1.4738    0.0000 H   0  0  0

+   -3.5922    1.6405    0.0000 H   0  0  0

+   -5.0214    1.2827    0.0000 H   0  0  0

+   -4.6636   -0.1465    0.0000 H   0  0  0

+   -1.2668    3.6575    0.0000 H   0  0  0

+   -2.7345    3.7870    0.0000 H   0  0  0

+   -2.8640    2.3193    0.0000 H   0  0  0

+   -4.7728   -1.9155    0.0000 H   0  0  0

+   -3.5986   -3.2856    0.0000 H   0  0  0

+    5.0154   -0.4561    0.0000 H   0  0  0

+    5.8430    0.7629    0.0000 H   0  0  0

+    4.6240    1.5905    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

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+  8 13  2  0

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+  7 11  2  0

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+  7 19  1  0

+ 14 20  1  0

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+ 16 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+504-88-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    1.9077    0.0114    0.0290 C   0  0  0

+    0.5049    0.5163    0.2482 C   0  0  0

+    2.9569    0.7640    0.3959 O   0  0  0

+    2.0881   -1.0729   -0.4726 O   0  0  0

+   -0.4965   -0.5258   -0.2541 C   0  0  0

+   -1.8603   -0.0350   -0.0410 N   0  3  0

+   -2.2241    1.0009   -0.5683 O   0  0  0

+   -2.6303   -0.6628    0.6636 O   0  5  0

+    0.9568    1.3728    0.0000 H   0  0  0

+   -0.2802    1.0833    0.0000 H   0  0  0

+    3.7438    1.3284    0.0000 H   0  0  0

+   -0.9484   -1.3823    0.0000 H   0  0  0

+    0.2886   -1.0928    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  5  6  1  0

+  6  7  2  0

+  6  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+533-73-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.6921    0.7519    0.0019 C   0  0  0

+   -1.1027   -0.5775    0.0004 C   0  0  0

+    0.6591    1.0576    0.0018 C   0  0  0

+   -1.6160    1.7498   -0.0023 O   0  0  0

+   -0.1601   -1.5927   -0.0011 C   0  0  0

+   -2.4293   -0.8803    0.0009 O   0  0  0

+    1.5994    0.0385    0.0003 C   0  0  0

+    1.1877   -1.2860   -0.0012 C   0  0  0

+    2.9259    0.3377   -0.0002 O   0  0  0

+    0.9677    2.0497    0.0000 H   0  0  0

+   -2.3219    2.5122    0.0000 H   0  0  0

+   -0.4665   -2.5855    0.0000 H   0  0  0

+   -3.4422   -1.1115    0.0000 H   0  0  0

+    1.8933   -2.0486    0.0000 H   0  0  0

+    3.9394    0.5663    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  7  8  1  0

+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  8 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+113163-21-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.1709   -0.3574    0.2231 C   0  0  0

+   -1.2399   -0.3380    0.1170 C   0  0  0

+    0.8899    0.8155    0.0485 C   0  0  0

+    0.8916   -1.6109    0.5113 C   0  0  0

+   -1.8861    0.8892   -0.1705 C   0  0  0

+   -1.9623   -1.4469    0.2827 N   0  0  0

+    0.2350    2.0086   -0.2334 C   0  0  0

+    2.3918    0.7830    0.1695 C   0  0  2

+    2.1877   -1.6987    0.2374 C   0  0  0

+   -1.1224    2.0554   -0.3435 C   0  0  0

+   -3.2897    0.9115   -0.2776 C   0  0  0

+   -3.2703   -1.4311    0.1845 C   0  0  0

+    2.9269   -0.5420   -0.3698 C   0  0  1

+    2.7622    0.9228    1.5425 O   0  0  0

+   -3.9690   -0.2597   -0.0968 C   0  0  0

+    2.7719   -0.5756   -1.7900 O   0  0  0

+    0.3479   -2.4813    0.0000 H   0  0  0

+    0.7728    2.8826    0.0000 H   0  0  0

+    2.2185    1.7945    0.0000 H   0  0  0

+    2.6500   -2.6149    0.0000 H   0  0  0

+   -1.5947    2.9665    0.0000 H   0  0  0

+   -3.7949    1.8048    0.0000 H   0  0  0

+   -3.7825   -2.3204    0.0000 H   0  0  0

+    3.9488   -0.6367    0.0000 H   0  0  0

+    3.7223    1.2852    0.0000 H   0  0  0

+   -4.9952   -0.2660    0.0000 H   0  0  0

+    1.7689   -0.7930    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  8 13  1  0

+  8 14  1  0

+ 11 15  2  0

+ 13 16  1  0

+  7 10  2  0

+  9 13  1  0

+ 12 15  1  0

+  4 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96-17-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+   -0.0816   -0.1965   -0.2191 C   0  0  0

+   -1.1202    0.7567    0.3757 C   0  0  0

+    1.2595    0.0608    0.4183 C   0  0  0

+   -0.5043   -1.6425    0.0483 C   0  0  0

+   -2.4818    0.4955   -0.2714 C   0  0  0

+    2.1982    0.3949   -0.2640 O   0  0  0

+    0.2023    0.8038    0.0000 H   0  0  0

+   -0.2711    1.3569    0.0000 H   0  0  0

+   -1.5275    1.7134    0.0000 H   0  0  0

+    1.5326   -0.9425    0.0000 H   0  0  0

+   -1.5024   -1.3507    0.0000 H   0  0  0

+   -0.7961   -2.6406    0.0000 H   0  0  0

+    0.4938   -1.9343    0.0000 H   0  0  0

+   -2.6777    1.5167    0.0000 H   0  0  0

+   -3.5030    0.2996    0.0000 H   0  0  0

+   -2.2859   -0.5257    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  5 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+121-50-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    2.3938    0.0172   -0.0006 C   0  0  0

+    0.8900    0.1151   -0.0008 C   0  0  0

+    2.9449    1.3030   -0.0022 F   0  0  0

+    2.8162   -0.6698    1.1426 F   0  0  0

+    2.8163   -0.6727   -1.1420 F   0  0  0

+    0.1240   -1.0342    0.0006 C   0  0  0

+    0.2789    1.3557    0.0032 C   0  0  0

+   -1.2618   -0.9435    0.0004 C   0  0  0

+   -1.1006    1.4506    0.0030 C   0  0  0

+   -1.8733    0.3047   -0.0013 C   0  0  0

+   -2.0397   -2.1045    0.0023 N   0  0  0

+   -3.6052    0.4241   -0.0015 Cl  0  0  0

+    0.5843   -1.9661    0.0000 H   0  0  0

+    0.8579    2.2189    0.0000 H   0  0  0

+   -1.5568    2.3845    0.0000 H   0  0  0

+   -3.0768   -2.0352    0.0000 H   0  0  0

+   -1.5812   -3.0373    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  6  8  1  0

+  7  9  2  0

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+  8 11  1  0

+ 10 12  1  0

+  9 10  1  0

+  6 13  1  0

+  7 14  1  0

+  9 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+23214-92-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 68 72                          1 V2000

+   -0.0751    1.9940    0.6790 C   0  0  0

+   -0.4882    0.8076    0.1281 C   0  0  0

+    1.2932    2.2665    0.8169 C   0  0  0

+   -1.0418    3.0433    1.1650 C   0  0  0

+   -1.9437    0.4625   -0.0562 C   0  0  2

+    0.4561   -0.1402   -0.2911 C   0  0  0

+    2.2431    1.3362    0.4042 C   0  0  0

+    1.6943    3.4443    1.3564 O   0  0  0

+   -2.4304    2.8126    0.5732 C   0  0  2

+   -2.8229    1.3512    0.8207 C   0  0  0

+   -2.1523   -0.9053    0.3007 O   0  0  0

+    1.8178    0.1136   -0.1569 C   0  0  0

+    0.0397   -1.3127   -0.8307 O   0  0  0

+    3.6844    1.6119    0.5458 C   0  0  0

+   -2.4032    3.0872   -0.9083 C   0  0  0

+   -3.3738    3.6793    1.2064 O   0  0  0

+   -3.0331   -1.4583   -0.6794 C   0  0  1

+    2.8192   -0.8777   -0.5930 C   0  0  0

+    4.6492    0.5011    0.3927 C   0  0  0

+    4.0752    2.7381    0.7850 O   0  0  0

+   -3.6745    3.4521   -1.6305 C   0  0  0

+   -1.3626    3.0149   -1.5168 O   0  0  0

+   -2.7761   -2.9616   -0.8060 C   0  0  0

+   -4.3851   -1.2307   -0.2860 O   0  0  0

+    4.2228   -0.7193   -0.1665 C   0  0  0

+    2.4916   -1.8148   -1.2956 O   0  0  0

+    5.9706    0.6514    0.7952 C   0  0  0

+   -3.3920    3.6626   -3.0153 O   0  0  0

+   -3.0041   -3.6238    0.5576 C   0  0  1

+   -4.5342   -1.7159    1.0469 C   0  0  2

+    5.1331   -1.7688   -0.3108 C   0  0  0

+    6.8634   -0.3984    0.6460 C   0  0  0

+   -4.4001   -3.2404    1.0616 C   0  0  1

+   -2.9194   -5.0832    0.4135 N   0  0  0

+   -5.9116   -1.3200    1.5826 C   0  0  0

+    6.4526   -1.5965    0.0988 C   0  0  0

+    4.7342   -2.9485   -0.8473 O   0  0  0

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+    5.8783   -3.8046   -0.8594 C   0  0  0

+   -0.1916    3.5660    0.0000 H   0  0  0

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+   -4.4291    4.1053    0.0000 H   0  0  0

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+   -2.0052   -3.5955    0.0000 H   0  0  0

+   -1.9130   -2.4606    0.0000 H   0  0  0

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+   -2.5917    4.2589    0.0000 H   0  0  0

+   -2.0154   -3.7599    0.0000 H   0  0  0

+   -3.5417   -1.8207    0.0000 H   0  0  0

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+   -4.2722   -4.2302    0.0000 H   0  0  0

+   -3.7534   -5.6315    0.0000 H   0  0  0

+   -2.0276   -5.5313    0.0000 H   0  0  0

+   -5.6359   -0.3608    0.0000 H   0  0  0

+   -6.8708   -1.0443    0.0000 H   0  0  0

+   -6.1873   -2.2792    0.0000 H   0  0  0

+    7.0842   -2.3693    0.0000 H   0  0  0

+   -6.2534   -4.3142    0.0000 H   0  0  0

+    5.2804   -4.6037    0.0000 H   0  0  0

+    6.6774   -4.4025    0.0000 H   0  0  0

+    6.4762   -3.0055    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

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+ 37 39  1  0

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+ 35 63  1  0

+ 36 64  1  0

+ 38 65  1  0

+ 39 66  1  0

+ 39 67  1  0

+ 39 68  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+23740-25-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+   -0.6122    0.3857    0.0220 C   0  0  0

+   -1.3801   -0.7955    0.0089 C   0  0  0

+    0.8593    0.3121    0.0164 C   0  0  0

+   -1.2590    1.6201    0.0462 C   0  0  0

+   -0.7764   -2.0700   -0.0120 C   0  0  0

+   -2.7963   -0.7102    0.0174 C   0  0  0

+    1.5005   -0.9425   -0.0050 C   0  0  0

+    1.6260    1.4777    0.0315 C   0  0  0

+   -2.6627    1.6870    0.0595 C   0  0  0

+   -0.7660    2.8896    0.0604 O   0  0  0

+    0.6963   -2.1749   -0.0204 C   0  0  0

+   -1.5308   -3.1587   -0.0235 N   0  0  0

+   -3.4186    0.5495    0.0373 C   0  0  0

+   -3.5304   -1.9058    0.0049 C   0  0  0

+    2.8959   -1.0075   -0.0114 C   0  0  0

+    3.0010    1.3972    0.0253 C   0  0  0

+   -3.0300    3.0024    0.0825 O   0  0  0

+   -1.8626    3.7347   -0.3331 C   0  0  0

+    1.2375   -3.2651   -0.0398 O   0  0  0

+   -2.8478   -3.1064   -0.0157 C   0  0  0

+    3.6371    0.1593    0.0038 C   0  0  0

+    4.9949    0.0974   -0.0019 O   0  0  0

+    5.4699    1.4450    0.0169 C   0  0  0

+    1.1571    2.4118    0.0000 H   0  0  0

+   -4.4617    0.6162    0.0000 H   0  0  0

+   -4.5754   -1.8882    0.0000 H   0  0  0

+    3.3778   -1.9350    0.0000 H   0  0  0

+    3.5714    2.2730    0.0000 H   0  0  0

+   -1.1316    4.4817    0.0000 H   0  0  0

+   -2.5184    4.5486    0.0000 H   0  0  0

+   -3.3912   -3.9992    0.0000 H   0  0  0

+    6.4556    1.0975    0.0000 H   0  0  0

+    5.8174    2.4307    0.0000 H   0  0  0

+    4.4842    1.7925    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  7 11  1  0

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+ 18 29  1  0

+ 18 30  1  0

+ 20 31  1  0

+ 23 32  1  0

+ 23 33  1  0

+ 23 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97055-37-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+   -0.2682    0.1219   -0.0120 C   0  0  0

+   -1.5815    0.3406   -0.0284 C   0  0  0

+    0.6859    1.2765    0.1545 C   0  0  0

+    0.2640   -1.2809   -0.1536 C   0  0  0

+   -2.5158   -0.7949   -0.0441 C   0  0  0

+   -2.1909    1.9661   -0.0312 Cl  0  0  0

+    1.6768    1.0279    1.6401 Cl  0  0  0

+    1.7707    1.3717   -1.2825 Cl  0  0  0

+    1.3167   -1.3797   -1.6140 Cl  0  0  0

+    1.2253   -1.7096    1.3103 Cl  0  0  0

+   -3.0137   -1.2740    1.1132 O   0  0  0

+   -2.8390   -1.3013   -1.1006 O   0  0  0

+    0.3060    1.9995    0.0000 H   0  0  0

+   -0.3297   -1.8418    0.0000 H   0  0  0

+   -3.6022   -1.8403    0.0000 H   0  0  0

+  1  2  2  0

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+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  3 13  1  0

+  4 14  1  0

+ 11 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+95152-79-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -0.3979    0.4225    0.0520 C   0  0  0

+   -1.2160   -0.6504   -0.0738 C   0  0  0

+    1.0853    0.3924    0.0475 C   0  0  0

+   -1.1676    1.5236    0.1763 N   0  0  0

+   -2.5263   -0.1891   -0.0186 N   0  0  0

+   -0.7908   -2.0608   -0.2406 N   0  3  0

+    1.8030    1.3887   -0.6112 C   0  0  0

+    1.7662   -0.6295    0.7070 C   0  0  0

+   -2.4186    1.1692    0.1318 C   0  0  0

+   -3.8005   -0.7105   -0.0796 C   0  0  0

+   -0.6171   -2.5166   -1.3567 O   0  0  0

+   -0.6151   -2.7638    0.7384 O   0  5  0

+    3.1829    1.3559   -0.6117 C   0  0  0

+    3.1459   -0.6523    0.7000 C   0  0  0

+   -4.1166    1.6931    0.1873 S   0  0  0

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+   -6.3284   -0.2849   -0.0286 C   0  0  0

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+    5.9260   -0.5897    0.6090 O   0  0  0

+    5.9584    1.1789   -0.5406 O   0  5  0

+    1.3525    2.2948    0.0000 H   0  0  0

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+   -3.9268   -1.7145    0.0000 H   0  0  0

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+   -7.3099   -0.5312    0.0000 H   0  0  0

+   -6.0821   -1.2664    0.0000 H   0  0  0

+  1  2  2  0

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+  6 11  2  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  2  0

+ 13 17  2  0

+ 16 18  1  0

+ 17 19  1  0

+ 19 20  2  0

+ 19 21  1  0

+  5  9  1  0

+ 14 17  1  0

+ 15 16  1  0

+  7 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3722-54-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 37                          1 V2000

+    0.9725    0.9303   -0.1715 C   0  0  0

+    0.9793   -0.4635    0.0003 C   0  0  0

+   -0.1048    1.6224   -0.5555 O   0  0  0

+    2.1622    1.6234    0.0523 C   0  0  0

+    2.1565   -1.1496    0.3221 C   0  0  0

+   -0.3003   -1.1851   -0.1429 C   0  0  0

+   -1.2995    1.0693   -0.3181 C   0  0  0

+    3.3179    0.9463    0.3992 C   0  0  0

+    3.3248   -0.4384    0.5271 C   0  0  0

+    2.1512   -2.5018    0.4324 O   0  0  0

+   -1.4923   -0.3043   -0.1201 C   0  0  0

+   -0.3704   -2.3944   -0.2684 O   0  0  0

+   -2.4209    1.9037   -0.2698 C   0  0  0

+    4.4615    1.6437    0.6174 O   0  0  0

+    2.3799   -3.0240   -0.8779 C   0  0  0

+   -2.7625   -0.8321    0.0949 C   0  0  0

+   -3.6738    1.3810   -0.0502 C   0  0  0

+    5.1376    1.7318   -0.6385 C   0  0  0

+   -3.8563    0.0135    0.1289 C   0  0  0

+   -5.1028   -0.4888    0.3356 O   0  0  0

+   -6.0035    0.6204    0.3163 C   0  0  0

+    2.1635    2.6492    0.0000 H   0  0  0

+    4.2203   -0.9387    0.0000 H   0  0  0

+   -2.2958    2.9219    0.0000 H   0  0  0

+    1.4403   -3.4355    0.0000 H   0  0  0

+    2.7914   -3.9636    0.0000 H   0  0  0

+    3.3195   -2.6125    0.0000 H   0  0  0

+   -2.8977   -1.8490    0.0000 H   0  0  0

+   -4.4879    2.0052    0.0000 H   0  0  0

+    5.2701    0.7146    0.0000 H   0  0  0

+    6.1548    1.8643    0.0000 H   0  0  0

+    5.0051    2.7490    0.0000 H   0  0  0

+   -5.2072    1.2670    0.0000 H   0  0  0

+   -6.6501    1.4167    0.0000 H   0  0  0

+   -6.7998   -0.0262    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  2  6  1  0

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+  8  9  1  0

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+ 18 32  1  0

+ 21 33  1  0

+ 21 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-50-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.0000    0.0000    0.3982 N   0  0  0

+   -0.0480   -1.3601   -0.1549 C   0  0  0

+    1.2018    0.6385   -0.1548 C   0  0  0

+   -1.1538    0.7216   -0.1548 C   0  0  0

+   -1.0680   -1.3241    0.0000 H   0  0  0

+   -0.0840   -2.3801    0.0000 H   0  0  0

+    0.9720   -1.3961    0.0000 H   0  0  0

+    1.6807   -0.2628    0.0000 H   0  0  0

+    2.1031    1.1174    0.0000 H   0  0  0

+    0.7229    1.5398    0.0000 H   0  0  0

+   -0.6126    1.5870    0.0000 H   0  0  0

+   -2.0192    1.2628    0.0000 H   0  0  0

+   -1.6950   -0.1438    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1734-79-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -1.8537   -0.0090    0.0037 C   0  0  0

+   -1.4158   -1.3224    0.0028 C   0  0  0

+   -0.9420    1.0324    0.0032 C   0  0  0

+   -3.3047    0.2831   -0.0010 N   0  3  0

+   -0.0663   -1.6030    0.0014 C   0  0  0

+    0.4114    0.7688    0.0018 C   0  0  0

+   -3.6936    1.4374   -0.0003 O   0  0  0

+   -4.1099   -0.6307   -0.0057 O   0  5  0

+    0.8622   -0.5558    0.0009 C   0  0  0

+    2.3036   -0.8460   -0.0001 C   0  0  0

+    3.1984    0.1696   -0.0005 C   0  0  0

+    4.5809   -0.1087   -0.0015 C   0  0  0

+    5.3837    0.8025   -0.0019 O   0  0  0

+   -2.1057   -2.0980    0.0000 H   0  0  0

+   -1.2781    2.0146    0.0000 H   0  0  0

+    0.2604   -2.5883    0.0000 H   0  0  0

+    1.0940    1.5509    0.0000 H   0  0  0

+    2.6350   -1.8297    0.0000 H   0  0  0

+    2.8670    1.1533    0.0000 H   0  0  0

+    4.9123   -1.0924    0.0000 H   0  0  0

+  1  2  1  0

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+  6  9  2  0

+  2 14  1  0

+  3 15  1  0

+  5 16  1  0

+  6 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+768-52-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+    0.2340    0.0550   -0.3375 C   0  0  0

+    0.7882   -1.1702    0.0101 C   0  0  0

+    1.0292    1.1941   -0.3536 C   0  0  0

+   -1.1184    0.1406   -0.6759 N   0  0  0

+    2.1273   -1.2524    0.3386 C   0  0  0

+    2.3672    1.1049   -0.0241 C   0  0  0

+   -2.1447   -0.1073    0.3398 C   0  0  0

+    2.9159   -0.1167    0.3217 C   0  0  0

+   -2.8274    1.2116    0.7075 C   0  0  0

+   -3.1850   -1.0830   -0.2141 C   0  0  0

+    0.2135   -2.0037    0.0000 H   0  0  0

+    0.5912    2.1069    0.0000 H   0  0  0

+   -1.2063    1.1492    0.0000 H   0  0  0

+    2.5688   -2.1635    0.0000 H   0  0  0

+    2.9452    1.9361    0.0000 H   0  0  0

+   -1.6636   -0.9981    0.0000 H   0  0  0

+    3.9240   -0.2101    0.0000 H   0  0  0

+   -1.9283    1.6770    0.0000 H   0  0  0

+   -3.2928    2.1107    0.0000 H   0  0  0

+   -3.7265    0.7462    0.0000 H   0  0  0

+   -3.8776   -0.3445    0.0000 H   0  0  0

+   -3.9235   -1.7756    0.0000 H   0  0  0

+   -2.4924   -1.8215    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+64896-26-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -1.5797   -0.3422    0.0013 C   0  0  0

+   -2.5548    0.6558   -0.0058 C   0  0  0

+   -0.2579   -0.0048   -0.0013 N   0  0  0

+   -1.9588   -1.6912    0.0170 C   0  0  0

+   -3.9029    0.3045   -0.0026 C   0  0  0

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+   -3.2911   -2.0365    0.0255 C   0  0  0

+   -4.2702   -1.0510    0.0078 C   0  0  0

+   -4.9405    1.3521   -0.0096 C   0  0  0

+    1.9674   -0.5898    0.0026 C   0  0  0

+   -5.5802   -1.3977    0.0114 O   0  0  0

+   -4.5908    2.6475    0.1140 O   0  0  0

+   -6.1108    1.0473   -0.1269 O   0  0  0

+    2.9447   -1.5903    0.0098 C   0  0  0

+    2.3457    0.7566   -0.0130 C   0  0  0

+    4.2775   -1.2465    0.0072 C   0  0  0

+    3.6684    1.0968   -0.0156 C   0  0  0

+    4.6492    0.1010   -0.0026 C   0  0  0

+    6.0781    0.4724   -0.0055 C   0  0  0

+    6.4366    1.7711   -0.0149 O   0  0  0

+    6.9307   -0.3930    0.0007 O   0  0  0

+   -2.2771    1.6550    0.0000 H   0  0  0

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+   -3.5653   -3.0367    0.0000 H   0  0  0

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+   -4.3205    3.6488    0.0000 H   0  0  0

+    2.6657   -2.5892    0.0000 H   0  0  0

+    1.6205    1.4980    0.0000 H   0  0  0

+    5.0047   -1.9859    0.0000 H   0  0  0

+    3.9456    2.0962    0.0000 H   0  0  0

+    6.7126    2.7708    0.0000 H   0  0  0

+  1  2  1  0

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+  2  5  2  0

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+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 20 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+80-09-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    0.0000   -1.4931    0.0000 S   0  0  0

+   -1.4200   -0.4500   -0.0002 C   0  0  0

+    1.4200   -0.4500    0.0002 C   0  0  0

+   -0.0002   -2.1452    1.2626 O   0  0  0

+    0.0002   -2.1453   -1.2625 O   0  0  0

+   -1.9759   -0.0414   -1.1982 C   0  0  0

+   -1.9799   -0.0459    1.1980 C   0  0  0

+    1.9759   -0.0414    1.1982 C   0  0  0

+    1.9799   -0.0460   -1.1980 C   0  0  0

+   -3.0897    0.7762   -1.2011 C   0  0  0

+   -3.0933    0.7714    1.2005 C   0  0  0

+    3.0897    0.7762    1.2011 C   0  0  0

+    3.0933    0.7714   -1.2005 C   0  0  0

+   -3.6500    1.1872   -0.0006 C   0  0  0

+    3.6500    1.1872    0.0006 C   0  0  0

+   -4.7453    1.9917   -0.0008 O   0  0  0

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+   -1.6674    0.3786    0.0000 H   0  0  0

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+   -3.4034    0.3526    0.0000 H   0  0  0

+    2.7814    1.1964    0.0000 H   0  0  0

+    3.4034    0.3526    0.0000 H   0  0  0

+   -5.1653    2.3002    0.0000 H   0  0  0

+    5.1653    2.3002    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+105708-80-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 43                          1 V2000

+   -5.2722   -0.1148   -0.4826 C   0  0  0

+   -6.1476   -0.9444    0.3473 C   0  0  0

+   -4.0078   -0.6890   -0.9652 C   0  0  0

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+   -3.1372    0.0585   -1.7599 C   0  0  0

+   -6.8462    1.6990   -0.3397 C   0  0  0

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+   -4.5762   -2.8091    0.2125 C   0  0  0

+   -2.4694   -2.5609   -1.0785 C   0  0  0

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+   -8.9320    1.4266    0.9618 C   0  0  0

+   -7.9130   -1.1096    3.0509 O   0  0  0

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+   10.5336    1.2982    0.5785 O   0  0  0

+   20.3529    0.5364    1.4720 Na  0  3  0

+   -4.8987    1.8267    0.0000 H   0  0  0

+   -6.4713   -2.9626    0.0000 H   0  0  0

+   -3.2653    1.0289    0.0000 H   0  0  0

+   -9.1612   -0.9223    0.0000 H   0  0  0

+   -8.2043   -2.2646    0.0000 H   0  0  0

+   -4.4209   -3.7756    0.0000 H   0  0  0

+   -2.3201   -3.5283    0.0000 H   0  0  0

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+ 19 39  1  0

+ 20 40  1  0

+ 22 41  1  0

+ 25 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7570-36-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    2.5169    0.3049   -0.0015 C   0  0  0

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+   -1.7583    0.9277    0.0042 C   0  0  0

+    6.6463   -0.2526   -0.0014 N   0  0  0

+   -3.4472   -1.2759   -0.0012 C   0  0  0

+   -3.1260    1.1051    0.0046 C   0  0  0

+   -3.9697    0.0070   -0.0007 C   0  0  0

+   -5.6901    0.2393   -0.0007 Cl  0  0  0

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+    0.6321   -1.5261    0.0000 H   0  0  0

+    5.3777    2.0458    0.0000 H   0  0  0

+    4.8133   -2.1325    0.0000 H   0  0  0

+   -1.6894   -2.4343    0.0000 H   0  0  0

+   -1.1236    1.7559    0.0000 H   0  0  0

+    7.0424   -1.2179    0.0000 H   0  0  0

+    7.2843    0.5731    0.0000 H   0  0  0

+   -4.0884   -2.0991    0.0000 H   0  0  0

+   -3.5259    2.0688    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  1  0

+  8 11  2  0

+  9 12  1  0

+ 10 13  2  0

+ 11 14  1  0

+ 13 15  1  0

+ 15 16  1  0

+  7  9  1  0

+ 14 15  2  0

+  2 17  1  0

+  3 18  1  0

+  4 19  1  0

+  5 20  1  0

+  6 21  1  0

+  7 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-69-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.2646    0.0001    0.0032 C   0  0  0

+    0.4316   -1.2022    0.0029 C   0  0  0

+    0.4313    1.2020    0.0008 C   0  0  0

+   -1.6614    0.0000    0.0000 N   0  0  0

+    1.8125   -1.1985    0.0002 C   0  0  0

+    1.8126    1.1985   -0.0018 C   0  0  0

+   -2.3939    1.2687    0.0003 C   0  0  0

+   -2.3938   -1.2687   -0.0036 C   0  0  0

+    2.5024    0.0002   -0.0021 C   0  0  0

+   -0.0874   -2.1053    0.0000 H   0  0  0

+   -0.0878    2.1050    0.0000 H   0  0  0

+    2.3351   -2.0995    0.0000 H   0  0  0

+    2.3351    2.0996    0.0000 H   0  0  0

+   -1.4918    1.7895    0.0000 H   0  0  0

+   -2.9147    2.1708    0.0000 H   0  0  0

+   -3.2960    0.7479    0.0000 H   0  0  0

+   -3.2959   -0.7479    0.0000 H   0  0  0

+   -2.9146   -2.1708    0.0000 H   0  0  0

+   -1.4917   -1.7895    0.0000 H   0  0  0

+    3.5440    0.0002    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6  9  2  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3366-65-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.3646   -0.3485    0.0011 C   0  0  0

+   -1.1007   -0.3830    0.0007 C   0  0  0

+    1.0130    0.9077    0.0004 C   0  0  0

+    1.1209   -1.5228   -0.0036 C   0  0  0

+   -1.8092    0.8399   -0.0004 C   0  0  0

+   -1.8031   -1.5899    0.0018 C   0  0  0

+    2.4133    0.9556    0.0007 C   0  0  0

+    0.2465    2.0965   -0.0002 C   0  0  0

+    2.4831   -1.4557   -0.0035 C   0  0  0

+   -1.1015    2.0641   -0.0015 C   0  0  0

+   -3.2111    0.8176   -0.0008 C   0  0  0

+   -3.1688   -1.5779    0.0019 C   0  0  0

+    3.1359   -0.2210    0.0018 C   0  0  0

+   -3.8691   -0.3773   -0.0002 C   0  0  0

+    4.5315   -0.1760    0.0017 N   0  0  0

+    0.6421   -2.4545    0.0000 H   0  0  0

+   -1.2849   -2.5002    0.0000 H   0  0  0

+    2.9090    1.8784    0.0000 H   0  0  0

+    0.7367    3.0222    0.0000 H   0  0  0

+    3.0456   -2.3394    0.0000 H   0  0  0

+   -1.6359    2.9650    0.0000 H   0  0  0

+   -3.7512    1.7151    0.0000 H   0  0  0

+   -3.6945   -2.4839    0.0000 H   0  0  0

+   -4.9165   -0.3902    0.0000 H   0  0  0

+    5.0842   -1.0658    0.0000 H   0  0  0

+    5.0257    0.7476    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  2  0

+ 11 14  2  0

+ 13 15  1  0

+  8 10  1  0

+  9 13  1  0

+ 12 14  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7379-35-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+   -0.4024   -0.0001    0.0030 C   0  0  0

+    0.3082   -1.1921    0.0019 C   0  0  0

+    0.3085    1.1923    0.0016 C   0  0  0

+   -2.1384    0.0000   -0.0011 Cl  0  0  0

+    1.6893   -1.1522   -0.0005 C   0  0  0

+    1.6892    1.1522   -0.0008 C   0  0  0

+    2.3311   -0.0001   -0.0017 N   0  0  0

+   -0.1906   -2.1004    0.0000 H   0  0  0

+   -0.1902    2.1007    0.0000 H   0  0  0

+    2.2271   -2.0379    0.0000 H   0  0  0

+    2.2271    2.0379    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  5  7  2  0

+  6  7  1  0

+  2  8  1  0

+  3  9  1  0

+  5 10  1  0

+  6 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+75-69-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  5  4                          1 V2000

+    0.0000    0.0000   -0.2718 C   0  0  0

+    0.0000    0.0000   -1.6708 F   0  0  0

+   -0.0161    1.6998    0.3292 Cl  0  0  0

+   -1.4640   -0.8639    0.3292 Cl  0  0  0

+    1.4801   -0.8360    0.3292 Cl  0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+98911-07-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -0.2345    1.4635   -0.0136 C   0  0  0

+    0.9098    2.1869    0.1113 O   0  0  0

+   -0.7940    0.8527    1.0997 C   0  0  0

+   -0.8455    1.3411   -1.2531 C   0  0  0

+    1.9393    1.3001    0.0899 C   0  0  0

+   -1.9560    0.1181    0.9734 C   0  0  0

+   -2.0079    0.6065   -1.3806 C   0  0  0

+    3.2482    1.7565    0.0236 C   0  0  0

+    1.6836   -0.0626    0.1398 C   0  0  0

+   -2.5650   -0.0096   -0.2682 C   0  0  0

+    4.2931    0.8536    0.0018 C   0  0  0

+    2.7317   -0.9624    0.1178 C   0  0  0

+   -3.7442   -0.7550   -0.3970 N   0  0  0

+    4.0356   -0.5055    0.0460 C   0  0  0

+   -4.7663   -0.5524    0.4579 C   0  0  0

+   -3.8623   -1.7212   -1.4253 O   0  0  0

+    5.3507   -1.6383    0.0185 Cl  0  0  0

+   -5.9640    0.2523    0.0232 C   0  0  0

+   -4.7220   -1.0177    1.5772 O   0  0  0

+   -0.1325    0.0617    0.0000 H   0  0  0

+   -1.2286    2.2985    0.0000 H   0  0  0

+   -1.5685   -0.8375    0.0000 H   0  0  0

+   -2.6719    1.3954    0.0000 H   0  0  0

+    3.4415    2.7694    0.0000 H   0  0  0

+    0.7108   -0.4045    0.0000 H   0  0  0

+    5.2668    1.1931    0.0000 H   0  0  0

+    2.5408   -1.9758    0.0000 H   0  0  0

+   -3.9874   -2.7448    0.0000 H   0  0  0

+   -5.3889    1.1082    0.0000 H   0  0  0

+   -6.8199    0.8274    0.0000 H   0  0  0

+   -6.5391   -0.6036    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  7 10  2  0

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+  7 23  1  0

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+ 11 26  1  0

+ 12 27  1  0

+ 16 28  1  0

+ 18 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2272-11-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 65 63                          1 V2000

+   -2.2494   -1.7007   -0.8504 C   0  0  0

+   -3.5356   -1.0891   -0.2913 C   0  0  0

+   -1.1189   -1.5283    0.1660 C   0  0  0

+   -4.6491   -1.2590   -1.2925 C   0  0  0

+    0.1673   -2.1399   -0.3930 C   0  0  0

+   -5.8729   -1.4785   -0.8801 C   0  0  0

+    1.2977   -1.9675    0.6234 C   0  0  0

+   -6.5676   -0.4642   -0.0085 C   0  0  0

+    2.5839   -2.5791    0.0644 C   0  0  0

+   -7.9446   -0.1459   -0.5946 C   0  0  0

+    3.7144   -2.4066    1.0808 C   0  0  0

+   -8.6499    0.8838    0.2902 C   0  0  0

+    4.9812   -3.0090    0.5301 C   0  0  0

+  -10.0269    1.2021   -0.2959 C   0  0  0

+    6.1110   -2.9741    1.2542 O   0  0  0

+    4.9800   -3.5235   -0.5631 O   0  0  0

+  -10.7322    2.2318    0.5890 C   0  0  0

+  -12.1092    2.5501    0.0028 C   0  0  0

+  -12.8145    3.5798    0.8877 C   0  0  0

+  -14.1915    3.8981    0.3016 C   0  0  0

+   16.5773    2.4036    0.4624 C   0  0  0

+   15.3164    2.7685   -0.3238 C   0  0  0

+   17.2807    3.6314    0.8570 N   0  0  0

+   15.6806    3.5055   -1.4927 O   0  0  0

+   -2.9004   -2.3733    0.0000 H   0  0  0

+   -1.8200   -2.5325    0.0000 H   0  0  0

+   -2.8846   -0.4165    0.0000 H   0  0  0

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+   -5.6804   -0.1656    0.0000 H   0  0  0

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+    1.9329   -3.2517    0.0000 H   0  0  0

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+   -8.8318   -0.4445    0.0000 H   0  0  0

+   -7.8990   -1.0809    0.0000 H   0  0  0

+    4.3654   -1.7340    0.0000 H   0  0  0

+    3.2850   -1.5748    0.0000 H   0  0  0

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+  -10.9141    0.9035    0.0000 H   0  0  0

+   -9.9813    0.2671    0.0000 H   0  0  0

+    7.0466   -2.9452    0.0000 H   0  0  0

+   -9.8450    2.5304    0.0000 H   0  0  0

+  -10.7778    3.1668    0.0000 H   0  0  0

+  -12.9964    2.2515    0.0000 H   0  0  0

+  -12.0636    1.6151    0.0000 H   0  0  0

+  -11.9273    3.8784    0.0000 H   0  0  0

+  -12.8601    4.5148    0.0000 H   0  0  0

+  -13.9807    4.8101    0.0000 H   0  0  0

+  -15.1035    4.1089    0.0000 H   0  0  0

+  -14.4023    2.9861    0.0000 H   0  0  0

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+   15.0035    1.8863    0.0000 H   0  0  0

+   18.2168    3.6345    0.0000 H   0  0  0

+   16.8100    4.4405    0.0000 H   0  0  0

+   16.0953    4.3447    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  3  5  1  0

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+ 21 60  1  0

+ 22 61  1  0

+ 22 62  1  0

+ 23 63  1  0

+ 23 64  1  0

+ 24 65  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+816-57-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+   -0.1286   -0.2815   -0.2546 N   0  0  0

+    1.2475   -0.1764   -0.7462 C   0  0  0

+   -0.8531    0.8338   -0.0362 C   0  0  0

+   -0.6486   -1.4415   -0.0358 N   0  0  0

+    2.2061   -0.0657    0.4411 C   0  0  0

+   -1.8034    1.2034   -0.9176 N   0  0  0

+   -0.6496    1.5060    0.9551 O   0  0  0

+   -1.7774   -1.5280    0.4133 O   0  0  0

+    3.6432    0.0439   -0.0724 C   0  0  0

+    0.8681   -0.9939    0.0000 H   0  0  0

+    1.7753   -0.9069    0.0000 H   0  0  0

+    2.5855    0.7518    0.0000 H   0  0  0

+    1.6783    0.6649    0.0000 H   0  0  0

+   -1.9405    2.0942    0.0000 H   0  0  0

+   -2.5063    0.6393    0.0000 H   0  0  0

+    3.7117   -0.8547    0.0000 H   0  0  0

+    4.5418    0.1124    0.0000 H   0  0  0

+    3.5747    0.9425    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+82017-48-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -1.1954    0.0218    0.0756 C   0  0  1

+   -0.5387   -1.1267   -0.5688 N   0  0  0

+   -0.9146    1.2842   -0.7298 C   0  0  0

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+    0.6873   -1.5066   -0.2598 C   0  0  0

+    0.5490    2.1410   -0.1074 S   0  0  0

+   -3.4891    0.7041    0.6830 O   0  0  0

+   -3.1480   -1.2375   -0.3157 O   0  0  0

+    1.5667   -0.5860    0.5616 C   0  0  0

+    1.1061   -2.5828   -0.6306 O   0  0  0

+    2.0468    0.8151   -0.4800 S   0  0  0

+    0.7902   -0.0816    1.7797 C   0  0  0

+    2.8157   -1.3403    1.0219 C   0  0  0

+   -0.2364    0.1670    0.0000 H   0  0  0

+   -1.1455   -1.8834    0.0000 H   0  0  0

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+  1  2  1  0

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+ 12 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+214-17-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    0.6552   -0.4246   -0.0006 C   0  0  0

+   -0.7761   -0.0962   -0.0004 C   0  0  0

+    1.5861    0.6293   -0.0003 C   0  0  0

+    1.0923   -1.7591    0.0048 C   0  0  0

+   -1.1629    1.3171    0.0000 C   0  0  0

+   -1.7414   -1.0904   -0.0012 C   0  0  0

+    3.0124    0.2971   -0.0005 C   0  0  0

+    1.1554    1.9693    0.0006 C   0  0  0

+    2.4095   -2.0721    0.0046 C   0  0  0

+   -2.5089    1.6713    0.0006 C   0  0  0

+   -0.1511    2.3077    0.0003 C   0  0  0

+   -3.0936   -0.7387   -0.0015 C   0  0  0

+    3.3966   -1.0646   -0.0009 C   0  0  0

+    3.9931    1.2932   -0.0007 C   0  0  0

+   -3.4849    0.6736    0.0007 C   0  0  0

+   -4.1032   -1.7226   -0.0027 C   0  0  0

+    4.7620   -1.3898   -0.0011 C   0  0  0

+    5.3120    0.9426   -0.0014 C   0  0  0

+   -4.8580    0.9965    0.0017 C   0  0  0

+   -5.4079   -1.3441   -0.0034 C   0  0  0

+    5.6938   -0.3950   -0.0009 C   0  0  0

+   -5.7805   -0.0005    0.0022 C   0  0  0

+    0.3810   -2.5322    0.0000 H   0  0  0

+   -1.4583   -2.1021    0.0000 H   0  0  0

+    1.8766    2.7332    0.0000 H   0  0  0

+    2.7010   -3.0814    0.0000 H   0  0  0

+   -2.7886    2.6839    0.0000 H   0  0  0

+   -0.4219    3.3227    0.0000 H   0  0  0

+    3.7162    2.3066    0.0000 H   0  0  0

+   -3.8483   -2.7418    0.0000 H   0  0  0

+    5.0646   -2.3958    0.0000 H   0  0  0

+    6.0480    1.6922    0.0000 H   0  0  0

+   -5.1651    2.0012    0.0000 H   0  0  0

+   -6.1551   -2.0825    0.0000 H   0  0  0

+    6.7149   -0.6420    0.0000 H   0  0  0

+   -6.8014    0.2472    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 18 21  2  0

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+ 14 29  1  0

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+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3365-85-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+   -1.3861    0.0009   -0.0016 C   0  0  0

+   -2.8687    0.0010   -0.0017 C   0  0  0

+   -0.6887    1.2086    0.0006 C   0  0  0

+   -0.6886   -1.2073    0.0020 C   0  0  0

+   -3.5669   -0.9259   -0.7747 C   0  0  0

+   -3.5671    0.9244    0.7759 C   0  0  0

+    0.6888    1.2085    0.0011 C   0  0  0

+    0.6885   -1.2073    0.0026 C   0  0  0

+   -4.9456   -0.9242   -0.7728 C   0  0  0

+   -4.9453    0.9223    0.7747 C   0  0  0

+    1.3861    0.0007   -0.0005 C   0  0  0

+   -5.6395    0.0005   -0.0011 C   0  0  0

+    2.8687    0.0006    0.0000 C   0  0  0

+   -7.0352    0.0003   -0.0008 N   0  0  0

+    3.5666   -0.9288    0.7702 C   0  0  0

+    3.5674    0.9266   -0.7742 C   0  0  0

+    4.9452   -0.9270    0.7692 C   0  0  0

+    4.9457    0.9247   -0.7721 C   0  0  0

+    5.6395    0.0005    0.0012 C   0  0  0

+    7.0352    0.0008    0.0021 N   0  0  0

+   -1.2055    2.1038    0.0000 H   0  0  0

+   -1.2055   -2.1025    0.0000 H   0  0  0

+   -3.1062   -1.8512    0.0000 H   0  0  0

+   -3.1074    1.8502    0.0000 H   0  0  0

+    1.2057    2.1037    0.0000 H   0  0  0

+    1.2053   -2.1025    0.0000 H   0  0  0

+   -5.4083   -1.8485    0.0000 H   0  0  0

+   -5.4074    1.8470    0.0000 H   0  0  0

+   -7.5522    0.8954    0.0000 H   0  0  0

+   -7.5519   -0.8950    0.0000 H   0  0  0

+    3.1052   -1.8538    0.0000 H   0  0  0

+    3.1071    1.8521    0.0000 H   0  0  0

+    5.4085   -1.8510    0.0000 H   0  0  0

+    5.4084    1.8490    0.0000 H   0  0  0

+    7.5522   -0.8943    0.0000 H   0  0  0

+    7.5519    0.8961    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+835-71-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.0900    0.0132   -0.0024 C   0  0  0

+   -1.3883    0.0112   -0.0022 C   0  0  0

+    0.8388    1.0865   -0.0018 N   0  0  0

+    0.8633   -1.0890    0.0025 O   0  0  0

+   -2.0874   -1.1966   -0.0030 C   0  0  0

+   -2.0909    1.2174    0.0046 C   0  0  0

+    2.1429    0.7090   -0.0023 C   0  0  0

+    2.1563   -0.6953    0.0005 C   0  0  0

+   -3.4672   -1.1914   -0.0023 C   0  0  0

+   -3.4702    1.2085    0.0052 C   0  0  0

+    3.3507    1.4116   -0.0016 C   0  0  0

+    3.3657   -1.3730    0.0042 C   0  0  0

+   -4.1575    0.0075   -0.0008 C   0  0  0

+    4.5418    0.7215   -0.0019 C   0  0  0

+    4.5501   -0.6658    0.0014 C   0  0  0

+   -5.6645    0.0054   -0.0006 C   0  0  0

+   -1.5707   -2.0965    0.0000 H   0  0  0

+   -1.5767    2.1187    0.0000 H   0  0  0

+   -3.9883   -2.0888    0.0000 H   0  0  0

+   -3.9937    2.1045    0.0000 H   0  0  0

+    3.3498    2.4493    0.0000 H   0  0  0

+    3.3800   -2.4106    0.0000 H   0  0  0

+    5.4393    1.2424    0.0000 H   0  0  0

+    5.4541   -1.1753    0.0000 H   0  0  0

+   -5.6659    1.0431    0.0000 H   0  0  0

+   -6.7022    0.0040    0.0000 H   0  0  0

+   -5.6631   -1.0323    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  4  8  1  0

+  5  9  1  0

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+ 12 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+53-96-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.7153   -0.3586   -0.2163 C   0  0  0

+   -2.1903   -0.4083   -0.0639 C   0  0  0

+   -0.2819    0.9605   -0.1025 C   0  0  0

+    0.2194   -1.3730   -0.4348 C   0  0  0

+   -2.6790    0.8784    0.1451 C   0  0  0

+   -3.0819   -1.4825   -0.0991 C   0  0  0

+   -1.4999    1.8201    0.1329 C   0  0  0

+    1.0570    1.2645   -0.2090 C   0  0  0

+    1.5585   -1.0660   -0.5421 C   0  0  0

+   -4.0310    1.0890    0.3159 C   0  0  0

+   -4.4325   -1.2622    0.0724 C   0  0  0

+    1.9839    0.2522   -0.4313 C   0  0  0

+   -4.9086    0.0201    0.2803 C   0  0  0

+    3.3435    0.5600   -0.5396 N   0  0  0

+    4.2410   -0.0660    0.2472 C   0  0  0

+    5.7156    0.1658    0.0404 C   0  0  0

+    3.8618   -0.8161    1.1217 O   0  0  0

+   -0.0868   -2.3612    0.0000 H   0  0  0

+   -2.7192   -2.4514    0.0000 H   0  0  0

+   -0.8266    2.6055    0.0000 H   0  0  0

+   -2.2186    2.5642    0.0000 H   0  0  0

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+    2.2576   -1.8286    0.0000 H   0  0  0

+   -4.3997    2.0556    0.0000 H   0  0  0

+   -5.0898   -2.0611    0.0000 H   0  0  0

+   -5.9289    0.1910    0.0000 H   0  0  0

+    3.5421    1.5753    0.0000 H   0  0  0

+    5.8763   -0.8562    0.0000 H   0  0  0

+    6.7376    0.3265    0.0000 H   0  0  0

+    5.5549    1.1878    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 13 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105361-86-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -0.0693   -0.3841    0.0737 C   0  0  0

+   -1.5157   -0.0560    0.0185 C   0  0  0

+    0.8757    0.6117   -0.1256 C   0  0  0

+    0.3401   -1.6946    0.3320 C   0  0  0

+   -2.4093   -0.9351   -0.5900 C   0  0  0

+   -1.9855    1.1292    0.5799 C   0  0  0

+    2.2454    0.2913   -0.0715 C   0  0  0

+    1.6870   -2.0110    0.3855 C   0  0  0

+   -3.7533   -0.6253   -0.6381 C   0  0  0

+   -3.3319    1.4291    0.5261 C   0  0  0

+    2.6396   -1.0383    0.1848 C   0  0  0

+    3.1670    1.2417   -0.2622 N   0  0  0

+   -4.2137    0.5555   -0.0836 C   0  0  0

+    4.3511    0.9602   -0.2145 O   0  0  0

+    0.5804    1.5981    0.0000 H   0  0  0

+   -0.3612   -2.4484    0.0000 H   0  0  0

+   -2.1294   -1.9259    0.0000 H   0  0  0

+   -1.3173    1.9125    0.0000 H   0  0  0

+    1.9741   -2.9998    0.0000 H   0  0  0

+   -4.4266   -1.4042    0.0000 H   0  0  0

+   -3.6172    2.4184    0.0000 H   0  0  0

+    3.6389   -1.2864    0.0000 H   0  0  0

+   -5.2209    0.7693    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

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+  3 15  1  0

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+  6 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106589-49-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+   -1.1885    0.1813   -0.0149 C   0  0  0

+   -2.4824   -0.5121   -0.0124 C   0  0  0

+   -1.1578    1.5995    0.0400 C   0  0  0

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+   -2.5554   -1.9053   -0.0628 C   0  0  0

+   -0.0007    2.2501    0.0419 N   0  0  0

+   -2.4148    2.3442    0.0944 C   0  0  0

+    1.1999    0.1877   -0.0733 C   0  0  0

+   -3.6006    1.7044    0.0954 C   0  0  0

+   -4.9074   -0.4105    0.0453 C   0  0  0

+   -3.7852   -2.5237   -0.0579 C   0  0  0

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+   -4.9531   -1.7737   -0.0045 C   0  0  0

+    2.3797    2.3195   -0.0023 C   0  0  0

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+    4.9278   -1.7326    0.5583 C   0  0  0

+    0.0042   -1.5799    0.0000 H   0  0  0

+   -1.6788   -2.4779    0.0000 H   0  0  0

+   -2.3938    3.3910    0.0000 H   0  0  0

+   -4.4866    2.2624    0.0000 H   0  0  0

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+   -3.8401   -3.5693    0.0000 H   0  0  0

+   -5.8803   -2.2602    0.0000 H   0  0  0

+    2.3634    3.3664    0.0000 H   0  0  0

+    1.7206   -2.5237    0.0000 H   0  0  0

+    4.4569    2.2296    0.0000 H   0  0  0

+    6.0169   -0.6032    0.0000 H   0  0  0

+    5.3304    0.5834    0.0000 H   0  0  0

+    3.8033   -3.5866    0.0000 H   0  0  0

+    5.3195   -2.7036    0.0000 H   0  0  0

+    5.9599   -1.5566    0.0000 H   0  0  0

+  1  2  1  0

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+ 19 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+82-05-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+   -1.1029   -0.1388    0.0024 C   0  0  0

+   -0.0934   -1.1228    0.0023 C   0  0  0

+   -0.7832    1.2379    0.0016 C   0  0  0

+   -2.4617   -0.5343   -0.0026 C   0  0  0

+    1.3276   -0.7294    0.0013 C   0  0  0

+   -0.4515   -2.4656    0.0026 C   0  0  0

+    0.6262    1.6616    0.0001 C   0  0  0

+   -1.8070    2.1789    0.0013 C   0  0  0

+   -2.7817   -1.9027   -0.0071 C   0  0  0

+   -3.4668    0.4490   -0.0025 C   0  0  0

+    1.6813    0.6338    0.0005 C   0  0  0

+    2.3296   -1.6987    0.0006 C   0  0  0

+   -1.7883   -2.8380    0.0031 C   0  0  0

+    0.9157    2.8442   -0.0004 O   0  0  0

+   -3.1339    1.7724    0.0018 C   0  0  0

+    3.0284    0.9998   -0.0015 C   0  0  0

+    3.6549   -1.3173   -0.0008 C   0  0  0

+    4.0028    0.0250   -0.0026 C   0  0  0

+    0.2919   -3.2008    0.0000 H   0  0  0

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+    4.4040   -2.0467    0.0000 H   0  0  0

+    5.0117    0.2997    0.0000 H   0  0  0

+  1  2  2  0

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+ 13 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68931-03-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 64 63                          1 V2000

+   -0.2346    1.3546    0.8471 C   0  0  0

+   -1.4394    2.0467    0.9498 C   0  0  0

+    0.9529    2.0544    0.7115 C   0  0  0

+   -0.2241   -0.0047    0.8855 O   0  0  0

+   -2.6442    1.3437    1.0876 N   0  0  0

+   -1.4434    3.4330    0.9157 C   0  0  0

+    0.9411    3.4369    0.6783 C   0  0  0

+    1.1401   -0.4109    0.7583 C   0  0  0

+   -3.6675    1.5887    0.2455 C   0  0  0

+   -0.2539    4.1242    0.7801 C   0  0  0

+    1.2228   -1.9382    0.7943 C   0  0  0

+   -4.8612    0.9990    0.4469 O   0  0  0

+   -3.5130    2.3418   -0.6956 O   0  0  0

+    2.6834   -2.3731    0.6580 C   0  0  0

+   -5.9637    1.2629   -0.4603 C   0  0  0

+    2.7661   -3.9005    0.6940 C   0  0  0

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+    4.2267   -4.3354    0.5578 C   0  0  0

+   -6.1459   -1.0875   -1.1233 N   0  0  0

+    4.3095   -5.8627    0.5937 C   0  0  0

+   -6.3900   -2.2550   -0.2659 C   0  0  0

+   -6.7894   -1.3692   -2.4135 C   0  0  0

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+   -7.5481   -0.6603    0.0000 H   0  0  0

+   -7.1404   -2.3464    0.0000 H   0  0  0

+    5.4737   -7.2927    0.0000 H   0  0  0

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+ 26 61  1  0

+ 26 62  1  0

+ 26 63  1  0

+ 27 64  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+20265-97-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+   -3.1962    0.8934    0.1095 C   0  0  0

+   -4.0502   -0.1016    0.5611 C   0  0  0

+   -1.9682    0.5573   -0.4412 C   0  0  0

+   -3.5653    2.1991    0.2015 O   0  0  0

+   -3.6785   -1.4284    0.4629 C   0  0  0

+   -1.5950   -0.7685   -0.5402 C   0  0  0

+   -2.4907    2.9711   -0.3383 C   0  0  0

+   -2.4496   -1.7656   -0.0882 C   0  0  0

+   -2.0725   -3.1095   -0.1886 N   0  0  0

+    9.0103    0.1152    0.0766 Cl  0  0  0

+   -5.0191    0.1131    0.0000 H   0  0  0

+   -1.2690    1.2615    0.0000 H   0  0  0

+   -4.3783   -2.1320    0.0000 H   0  0  0

+   -0.6259   -0.9823    0.0000 H   0  0  0

+   -1.9117    2.1652    0.0000 H   0  0  0

+   -1.6848    3.5501    0.0000 H   0  0  0

+   -3.0697    3.7771    0.0000 H   0  0  0

+   -2.7659   -3.8194    0.0000 H   0  0  0

+   -1.1110   -3.3550    0.0000 H   0  0  0

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+  1  2  2  0

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+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2757-90-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 36                          1 V2000

+   -2.5677   -1.0003    0.0807 C   0  0  0

+   -3.6583   -1.4174    0.8327 C   0  0  0

+   -2.6924    0.0881   -0.7737 C   0  0  0

+   -1.3466   -1.6701    0.1874 N   0  0  0

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+    4.4082    0.4670   -0.6671 C   0  0  1

+    5.5342    0.8599    0.2542 C   0  0  0

+    4.8497   -0.6287   -1.5404 N   0  0  0

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+  1  2  2  0

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+ 15 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13014-18-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    1.5397    0.3994   -0.0005 C   0  0  0

+    0.0331    0.3671   -0.0011 C   0  0  0

+    2.1041    2.1118   -0.0023 Cl  0  0  0

+    2.1582   -0.4358    1.4728 Cl  0  0  0

+    2.1594   -0.4391   -1.4715 Cl  0  0  0

+   -0.6326   -0.8456    0.0001 C   0  0  0

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+   -2.0158   -0.8751    0.0000 C   0  0  0

+    0.2674   -2.3300    0.0009 Cl  0  0  0

+   -2.0652    1.5205    0.0031 C   0  0  0

+   -2.7322    0.3080   -0.0011 C   0  0  0

+   -4.4679    0.2720   -0.0012 Cl  0  0  0

+   -0.1838    2.4586    0.0000 H   0  0  0

+   -2.5155   -1.7844    0.0000 H   0  0  0

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+  1  2  1  0

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+  7 13  1  0

+  8 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+128-13-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 68 71                          1 V2000

+    0.1408   -0.7568    0.5256 C   0  0  1

+    1.3489   -0.7946   -0.3909 C   0  0  1

+   -0.7469    0.4252    0.0501 C   0  0  1

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+ 26 67  1  0

+ 27 68  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+56-72-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 39                          1 V2000

+   -1.3916    0.1864   -0.7434 C   0  0  0

+   -1.8336   -0.9633   -0.0630 C   0  0  0

+   -0.0612    0.2838   -1.1229 C   0  0  0

+   -2.2637    1.1782   -1.0248 O   0  0  0

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+   -0.9340   -1.9961    0.2250 C   0  0  0

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+   -3.7600   -2.2683    1.0634 C   0  0  0

+    0.3717   -1.8842   -0.1560 C   0  0  0

+    2.1173   -0.6511   -1.2018 O   0  0  0

+   -4.3052    2.0170   -0.9444 O   0  0  0

+   -5.7410   -0.0797    0.4712 Cl  0  0  0

+    2.8903    0.0952   -0.0028 P   0  0  0

+    4.4106    0.3878   -0.4444 O   0  0  0

+    2.1506    1.4862    0.3288 O   0  0  0

+    2.8813   -0.9897    1.5123 S   0  0  0

+    4.9772   -0.8661   -0.8304 C   0  0  0

+    2.9440    2.1513    1.3138 C   0  0  0

+    6.4296   -0.6576   -1.2638 C   0  0  0

+    2.2931    3.4879    1.6755 C   0  0  0

+    0.3215    1.1974    0.0000 H   0  0  0

+   -1.3054   -2.9143    0.0000 H   0  0  0

+   -4.6703   -1.8779    0.0000 H   0  0  0

+   -4.1504   -3.1786    0.0000 H   0  0  0

+   -2.8497   -2.6587    0.0000 H   0  0  0

+    0.9649   -2.6775    0.0000 H   0  0  0

+    4.0403   -1.1875    0.0000 H   0  0  0

+    5.2093   -1.8290    0.0000 H   0  0  0

+    3.5164    1.3429    0.0000 H   0  0  0

+    3.7963    2.6560    0.0000 H   0  0  0

+    6.5704   -1.6381    0.0000 H   0  0  0

+    7.4101   -0.5168    0.0000 H   0  0  0

+    6.2888    0.3229    0.0000 H   0  0  0

+    3.1836    3.9216    0.0000 H   0  0  0

+    1.8594    4.3784    0.0000 H   0  0  0

+    1.4026    3.0542    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  8 13  2  0

+  9 14  1  0

+ 12 15  1  0

+ 15 16  1  0

+ 15 17  1  0

+ 15 18  2  0

+ 16 19  1  0

+ 17 20  1  0

+ 19 21  1  0

+ 20 22  1  0

+  7 11  1  0

+  8  9  1  0

+  3 23  1  0

+  6 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 19 29  1  0

+ 19 30  1  0

+ 20 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 21 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1198-61-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    0.0001   -1.6535   -0.0014 C   0  0  0

+   -1.2001   -0.9603   -0.0009 C   0  0  0

+    1.2000   -0.9606   -0.0012 C   0  0  0

+    0.0000   -3.0045    0.0037 F   0  0  0

+   -1.1997    0.4245   -0.0003 C   0  0  0

+   -2.3703   -1.6355   -0.0015 F   0  0  0

+    1.1996    0.4246   -0.0006 C   0  0  0

+    2.3701   -1.6359   -0.0012 F   0  0  0

+    0.0002    1.1169    0.0003 C   0  0  0

+   -2.7028    1.2929    0.0003 Cl  0  0  0

+    2.7028    1.2929    0.0002 Cl  0  0  0

+    0.0002    2.4679    0.0009 F   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  7 11  1  0

+  9 12  1  0

+  7  9  2  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+824-94-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -2.2167   -0.0667   -0.9352 C   0  0  0

+   -3.1854    0.2221    0.5579 Cl  0  0  0

+   -0.7538   -0.1341   -0.5796 C   0  0  0

+   -0.1791   -1.3474   -0.2498 C   0  0  0

+    0.0127    1.0169   -0.5893 C   0  0  0

+    1.1620   -1.4119    0.0762 C   0  0  0

+    1.3538    0.9577   -0.2642 C   0  0  0

+    1.9318   -0.2580    0.0723 C   0  0  0

+    3.2511   -0.3189    0.3930 O   0  0  0

+    3.7607    1.0129    0.2992 C   0  0  0

+   -2.8907   -0.8166    0.0000 H   0  0  0

+   -1.8275   -0.9968    0.0000 H   0  0  0

+   -0.7386   -2.1862    0.0000 H   0  0  0

+   -0.4436    1.9160    0.0000 H   0  0  0

+    1.6161   -2.3121    0.0000 H   0  0  0

+    1.9110    1.7980    0.0000 H   0  0  0

+    4.7024    0.6526    0.0000 H   0  0  0

+    4.1210    1.9546    0.0000 H   0  0  0

+    2.8190    1.3732    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  5  2  0

+  8  6  2  0

+  9  8  1  0

+ 10  9  1  0

+  7  8  1  0

+  1 11  1  0

+  1 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+603-87-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    1.8913    0.0013    0.0198 N   0  3  0

+    2.6833   -0.6483   -0.6392 O   0  5  0

+    2.2760    0.9647    0.6581 O   0  0  0

+    0.4603   -0.3765    0.0401 C   0  0  0

+   -0.5151    0.6013   -0.0582 C   0  0  0

+    0.0978   -1.7068    0.1516 C   0  0  0

+   -0.1601    1.9092   -0.1740 O   0  0  0

+   -1.8615    0.2421   -0.0388 C   0  0  0

+   -1.2372   -2.0639    0.1710 C   0  0  0

+   -2.8518    1.2262   -0.1383 N   0  0  0

+   -2.2174   -1.0931    0.0790 C   0  0  0

+    0.8285   -2.4410    0.0000 H   0  0  0

+    0.1112    2.9089    0.0000 H   0  0  0

+   -1.5031   -3.0650    0.0000 H   0  0  0

+   -2.5868    2.2276    0.0000 H   0  0  0

+   -3.8515    0.9550    0.0000 H   0  0  0

+   -3.2171   -1.3643    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  5  1  0

+  9  6  2  0

+ 10  8  1  0

+ 11  8  2  0

+  9 11  1  0

+  6 12  1  0

+  7 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-35-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    0.0394   -0.6459    0.3827 N   0  0  0

+   -1.3106   -1.1553    0.6362 C   0  0  0

+    0.3830    0.6540    0.4260 C   0  0  0

+    1.0998   -1.4169    0.0815 C   0  0  0

+   -2.1884   -0.0316    1.1204 C   0  0  0

+   -1.8934   -1.7256   -0.6612 C   0  0  0

+    1.8238    0.7708    0.1169 C   0  0  0

+   -0.3653    1.5771    0.6766 O   0  0  0

+    2.2792   -0.5449   -0.1020 C   0  0  0

+    1.0899   -2.6269   -0.0219 O   0  0  0

+   -2.8984    0.7167    0.2628 N   0  0  0

+   -2.2550    0.2011    2.3083 O   0  0  0

+   -2.0436   -0.5836   -1.6720 C   0  0  0

+    2.7094    1.8319    0.0179 C   0  0  0

+    3.6102   -0.7705   -0.4145 C   0  0  0

+   -2.8816    0.5091   -1.0623 C   0  0  0

+    4.0372    1.5915   -0.2989 C   0  0  0

+    4.4840    0.3010   -0.5128 C   0  0  0

+   -3.5543    1.2144   -1.7830 O   0  0  0

+   -0.7664   -2.0086    0.0000 H   0  0  0

+   -2.8457   -2.0682    0.0000 H   0  0  0

+   -1.3558   -2.5831    0.0000 H   0  0  0

+   -3.3110    1.6408    0.0000 H   0  0  0

+   -1.0556   -0.8028    0.0000 H   0  0  0

+   -1.4996    0.2698    0.0000 H   0  0  0

+    2.3642    2.7832    0.0000 H   0  0  0

+    3.9661   -1.7179    0.0000 H   0  0  0

+    4.6956    2.3601    0.0000 H   0  0  0

+    5.4805    0.1244    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  7 14  1  0

+  9 15  1  0

+ 11 16  1  0

+ 14 17  2  0

+ 15 18  2  0

+ 16 19  2  0

+  7  9  2  0

+ 13 16  1  0

+ 17 18  1  0

+  2 20  1  0

+  6 21  1  0

+  6 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+618-39-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    1.6767   -0.0265    0.0021 C   0  0  0

+    2.3155   -1.1615    0.0028 N   0  0  0

+    2.3787    1.1591   -0.0045 N   0  0  0

+    0.1960   -0.0102    0.0022 C   0  0  0

+   -0.4907    1.2033    0.0014 C   0  0  0

+   -0.5174   -1.2088   -0.0028 C   0  0  0

+   -1.8708    1.2120    0.0010 C   0  0  0

+   -1.8969   -1.1872   -0.0032 C   0  0  0

+   -2.5727    0.0202    0.0014 C   0  0  0

+    2.8243   -2.0655    0.0000 H   0  0  0

+    3.4160    1.1477    0.0000 H   0  0  0

+    1.8699    2.0631    0.0000 H   0  0  0

+    0.0347    2.0978    0.0000 H   0  0  0

+   -0.0118   -2.1146    0.0000 H   0  0  0

+   -2.3827    2.1142    0.0000 H   0  0  0

+   -2.4285   -2.0780    0.0000 H   0  0  0

+   -3.6100    0.0316    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  6  2  0

+  9  7  2  0

+  8  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2244-16-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.9358    0.0644    0.3862 C   0  0  1

+   -0.1577   -0.9691   -0.4406 C   0  0  0

+   -0.4879    1.4673   -0.0210 C   0  0  0

+   -2.4115   -0.0884    0.1212 C   0  0  0

+    1.3101   -0.8005   -0.1061 C   0  0  0

+    1.0039    1.6028    0.0551 C   0  0  0

+   -2.9480    0.0849   -1.2763 C   0  0  0

+   -3.2278   -0.3718    1.1058 C   0  0  0

+    1.8310    0.5655    0.0120 C   0  0  0

+    2.0304   -1.7629    0.0590 O   0  0  0

+    3.3188    0.7934    0.0852 C   0  0  0

+    0.1452    0.2479    0.0000 H   0  0  0

+   -1.1361   -1.4641    0.0000 H   0  0  0

+    0.1573   -2.0194    0.0000 H   0  0  0

+   -0.4412    2.5628    0.0000 H   0  0  0

+   -1.5675    1.6591    0.0000 H   0  0  0

+    1.4345    2.6112    0.0000 H   0  0  0

+   -2.6110    1.1283    0.0000 H   0  0  0

+   -3.9914    0.4219    0.0000 H   0  0  0

+   -3.2850   -0.9585    0.0000 H   0  0  0

+   -4.0571    0.3454    0.0000 H   0  0  0

+   -3.4343   -1.4486    0.0000 H   0  0  0

+    3.4848   -0.2904    0.0000 H   0  0  0

+    4.4026    0.9594    0.0000 H   0  0  0

+    3.1528    1.8772    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  2  0

+  9 11  1  0

+  6  9  2  0

+  1 12  1  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  3 16  1  0

+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+  7 20  1  0

+  8 21  1  0

+  8 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+70021-98-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+    0.5536    0.0020   -0.0077 C   0  0  0

+   -0.7473    0.5368    0.0113 C   0  0  0

+    1.6686    0.8742    0.0202 C   0  0  0

+    0.7340   -1.3999   -0.0485 C   0  0  0

+   -1.8660   -0.3295   -0.0164 C   0  0  0

+   -0.9356    1.9359    0.0575 C   0  0  0

+    3.0292    0.3026   -0.0001 C   0  0  0

+    1.4680    2.2498    0.0665 C   0  0  0

+    2.0865   -1.9559   -0.0687 C   0  0  0

+   -0.3842   -2.2411   -0.0697 C   0  0  0

+   -3.2074    0.2541    0.0042 C   0  0  0

+   -1.6705   -1.7117   -0.0620 C   0  0  0

+    0.1867    2.7807    0.0840 C   0  0  0

+   -2.2441    2.4607    0.0757 C   0  0  0

+    3.2004   -1.1038   -0.0469 C   0  0  0

+    4.1430    1.1297    0.0267 C   0  0  0

+   -3.3482    1.6236    0.0499 C   0  0  0

+   -4.4031   -0.6195   -0.0241 N   0  3  0

+    4.5039   -1.6405   -0.0655 C   0  0  0

+    5.4190    0.5783    0.0076 C   0  0  0

+   -5.3628   -0.3164   -0.7103 O   0  0  0

+   -4.4306   -1.8072    0.7464 O   0  5  0

+    5.5941   -0.7942   -0.0380 C   0  0  0

+    2.2980    2.8959    0.0000 H   0  0  0

+    2.2244   -2.9987    0.0000 H   0  0  0

+   -0.2507   -3.2844    0.0000 H   0  0  0

+   -2.5012   -2.3570    0.0000 H   0  0  0

+    0.0543    3.8242    0.0000 H   0  0  0

+   -2.3843    3.5032    0.0000 H   0  0  0

+    4.0219    2.1745    0.0000 H   0  0  0

+   -4.3129    2.0427    0.0000 H   0  0  0

+    4.6452   -2.6828    0.0000 H   0  0  0

+    6.2596    1.2106    0.0000 H   0  0  0

+    6.5662   -1.1959    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+ 11 17  2  0

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+ 15 19  1  0

+ 16 20  2  0

+ 18 21  2  0

+ 18 22  1  0

+ 19 23  2  0

+  8 13  2  0

+  9 15  1  0

+ 10 12  2  0

+ 14 17  1  0

+ 20 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 23 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97851-14-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    0.3994   -0.1654    0.3535 C   0  0  0

+   -0.9615    0.4255    0.3466 C   0  0  0

+    1.4897    0.5871   -0.0801 C   0  0  0

+    0.5909   -1.4720    0.7988 C   0  0  0

+   -2.0564   -0.3451   -0.0390 C   0  0  0

+   -1.1501    1.7517    0.7314 C   0  0  0

+    2.7534    0.0354   -0.0721 C   0  0  0

+    1.8573   -2.0185    0.8045 C   0  0  0

+   -3.3204    0.2097   -0.0430 C   0  0  0

+   -2.4181    2.2960    0.7235 C   0  0  0

+    2.9404   -1.2683    0.3676 C   0  0  0

+    3.9117    0.8339   -0.5323 N   0  3  0

+   -3.5011    1.5277    0.3351 C   0  0  0

+   -4.4846   -0.6076   -0.4524 N   0  3  0

+    4.1868   -1.8093    0.3743 O   0  0  0

+    4.0227    1.9981   -0.1918 O   0  0  0

+    4.7538    0.3268   -1.2515 O   0  5  0

+   -5.6004   -0.1192   -0.4564 O   0  0  0

+   -4.3268   -1.7685   -0.7853 O   0  5  0

+    1.3935    1.5834    0.0000 H   0  0  0

+   -0.2032   -2.0813    0.0000 H   0  0  0

+   -1.9566   -1.3411    0.0000 H   0  0  0

+   -0.3553    2.3601    0.0000 H   0  0  0

+    1.9564   -3.0145    0.0000 H   0  0  0

+   -2.5238    3.2914    0.0000 H   0  0  0

+   -4.4196    1.9256    0.0000 H   0  0  0

+    5.1050   -2.2078    0.0000 H   0  0  0

+  1  2  1  0

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+  4 21  1  0

+  5 22  1  0

+  6 23  1  0

+  8 24  1  0

+ 10 25  1  0

+ 13 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89811-25-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+   -1.3795   -0.0410   -0.0342 C   0  0  0

+   -2.5772   -0.6532    0.0741 O   0  0  0

+   -1.6098    1.3085   -0.2035 C   0  0  0

+   -0.1124   -0.6708    0.0219 C   0  0  0

+   -3.5545    0.2589   -0.0203 C   0  0  0

+   -3.0023    1.4805   -0.1920 C   0  0  0

+    1.0181    0.0681   -0.1019 C   0  0  0

+   -5.0055   -0.0258    0.0510 N   0  3  0

+    2.2847   -0.5613   -0.0457 C   0  0  0

+   -5.8101    0.8833   -0.0471 O   0  0  0

+   -5.3948   -1.1693    0.2079 O   0  5  0

+    3.4082    0.1729   -0.1688 N   0  0  0

+    2.3593   -1.7663    0.1137 O   0  0  0

+    4.7191   -0.4785   -0.1107 C   0  0  0

+    5.8186    0.5725   -0.2755 C   0  0  0

+    5.7113    1.6037    0.8497 C   0  0  0

+    7.1877   -0.1079   -0.2149 C   0  0  0

+   -0.9103    2.0411    0.0000 H   0  0  0

+   -0.0529   -1.6820    0.0000 H   0  0  0

+   -3.4983    2.3637    0.0000 H   0  0  0

+    0.9585    1.0793    0.0000 H   0  0  0

+    3.3486    1.1841    0.0000 H   0  0  0

+    4.1667   -1.3276    0.0000 H   0  0  0

+    5.4988   -1.1251    0.0000 H   0  0  0

+    4.8678    0.9219    0.0000 H   0  0  0

+    6.7188    1.7085    0.0000 H   0  0  0

+    5.6065    2.6112    0.0000 H   0  0  0

+    4.7038    1.4989    0.0000 H   0  0  0

+    6.7369   -1.0150    0.0000 H   0  0  0

+    8.0948   -0.5587    0.0000 H   0  0  0

+    7.6385    0.7992    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  2  0

+  8 11  1  0

+  9 12  1  0

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+ 14 15  1  0

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+ 15 17  1  0

+  5  6  2  0

+  3 18  1  0

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+  7 21  1  0

+ 12 22  1  0

+ 14 23  1  0

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+ 16 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+156-25-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+    0.6419    0.3626   -0.0017 C   0  0  0

+   -0.7103    0.5446   -0.0018 N   0  0  0

+    1.4986    1.4691   -0.0017 C   0  0  0

+    1.1755   -0.9306    0.0042 C   0  0  0

+   -1.4986   -0.4765   -0.0019 N   0  0  0

+    2.8619    1.2815   -0.0011 C   0  0  0

+    2.5403   -1.1100    0.0047 C   0  0  0

+   -2.8536   -0.2942   -0.0020 C   0  0  0

+    3.3890   -0.0070   -0.0006 C   0  0  0

+   -3.7209   -1.3948   -0.0020 C   0  0  0

+   -3.3977    0.9931    0.0038 C   0  0  0

+    4.7690   -0.1927   -0.0004 N   0  0  0

+   -5.0836   -1.1553   -0.0017 C   0  0  0

+   -4.7026    1.1677    0.0042 N   0  0  0

+    5.3258   -1.5478    0.0001 C   0  0  0

+    5.6642    0.9670   -0.0009 C   0  0  0

+   -5.5422    0.1498   -0.0012 C   0  0  0

+    1.1052    2.4326    0.0000 H   0  0  0

+    0.5415   -1.7559    0.0000 H   0  0  0

+    3.4997    2.1039    0.0000 H   0  0  0

+    2.9380   -2.0717    0.0000 H   0  0  0

+   -3.3497   -2.3671    0.0000 H   0  0  0

+   -2.7662    1.8204    0.0000 H   0  0  0

+   -5.7568   -1.9490    0.0000 H   0  0  0

+    4.3632   -1.9433    0.0000 H   0  0  0

+    5.7213   -2.5104    0.0000 H   0  0  0

+    6.2884   -1.1523    0.0000 H   0  0  0

+    6.4880    0.3311    0.0000 H   0  0  0

+    6.3001    1.7908    0.0000 H   0  0  0

+    4.8404    1.6029    0.0000 H   0  0  0

+   -6.5669    0.3319    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  8 10  2  0

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+ 10 13  1  0

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+  7  9  2  0

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+ 15 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106-47-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.9742    0.0001    0.0018 C   0  0  0

+   -1.2783   -1.2022    0.0013 C   0  0  0

+   -1.2785    1.2020    0.0014 C   0  0  0

+   -3.3716    0.0001   -0.0031 N   0  0  0

+    0.1025   -1.1993    0.0004 C   0  0  0

+    0.1028    1.1990    0.0005 C   0  0  0

+    0.7933    0.0001    0.0000 C   0  0  0

+    2.5293    0.0000   -0.0006 Cl  0  0  0

+   -1.7968   -2.1035    0.0000 H   0  0  0

+   -1.7969    2.1034    0.0000 H   0  0  0

+   -3.8915    0.9006    0.0000 H   0  0  0

+   -3.8915   -0.9004    0.0000 H   0  0  0

+    0.6238   -2.0990    0.0000 H   0  0  0

+    0.6242    2.0987    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  7  8  1  0

+  6  7  2  0

+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+532-27-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.8333    0.1001   -0.0010 C   0  0  0

+   -0.6210    0.3259   -0.0002 C   0  0  0

+    1.7135    1.1871    0.0003 C   0  0  0

+    1.3422   -1.2024    0.0026 C   0  0  0

+   -1.5658   -0.8482   -0.0017 C   0  0  0

+   -1.0589    1.4566    0.0017 O   0  0  0

+    3.0745    0.9673   -0.0005 C   0  0  0

+    2.7062   -1.4057    0.0018 C   0  0  0

+   -3.2669   -0.2506   -0.0003 Cl  0  0  0

+    3.5706   -0.3250   -0.0027 C   0  0  0

+    1.3410    2.1618    0.0000 H   0  0  0

+    0.6916   -2.0183    0.0000 H   0  0  0

+   -2.0207   -1.7873    0.0000 H   0  0  0

+   -0.6841   -1.4063    0.0000 H   0  0  0

+    3.7324    1.7773    0.0000 H   0  0  0

+    3.0875   -2.3770    0.0000 H   0  0  0

+    4.6017   -0.4851    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

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+  8 10  2  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+18810-04-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 34                          1 V2000

+   -3.1110    0.1428   -0.3170 C   0  0  0

+   -4.3071    0.1323    0.6370 C   0  0  1

+   -1.8128    0.1341    0.4928 C   0  0  0

+   -5.5858    0.1409   -0.1606 C   0  0  0

+   -4.2581   -1.0762    1.4706 N   0  0  0

+   -0.6167    0.1446   -0.4612 C   0  0  0

+   -6.1553    1.3070   -0.5032 O   0  0  0

+   -6.0982   -0.9021   -0.4917 O   0  0  0

+    0.6815    0.1359    0.3486 C   0  0  0

+    1.8299    0.1459   -0.5674 N   0  0  0

+    3.0373    0.1370    0.2694 C   0  0  0

+    4.2781    0.1468   -0.6256 C   0  0  0

+    5.5167    0.1376    0.2328 C   0  0  0

+    4.2703   -1.0434   -1.4866 N   0  0  0

+    6.0682    1.2959    0.6277 O   0  0  0

+    6.0133   -0.9124    0.5656 O   0  0  0

+   -2.6562    0.9277    0.0000 H   0  0  0

+   -3.5674    0.9267    0.0000 H   0  0  0

+   -4.3080    1.0394    0.0000 H   0  0  0

+   -2.2676   -0.6508    0.0000 H   0  0  0

+   -1.3564   -0.6498    0.0000 H   0  0  0

+   -5.0247   -1.5612    0.0000 H   0  0  0

+   -3.4548   -1.4976    0.0000 H   0  0  0

+   -0.1619    0.9295    0.0000 H   0  0  0

+   -1.0731    0.9285    0.0000 H   0  0  0

+   -6.5534    2.1221    0.0000 H   0  0  0

+    0.2267   -0.6490    0.0000 H   0  0  0

+    1.1379   -0.6481    0.0000 H   0  0  0

+    1.8293    1.0530    0.0000 H   0  0  0

+    2.5819   -0.6476    0.0000 H   0  0  0

+    3.4931   -0.6473    0.0000 H   0  0  0

+    4.2779    1.0539    0.0000 H   0  0  0

+    3.4818   -1.4918    0.0000 H   0  0  0

+    5.0529   -1.5021    0.0000 H   0  0  0

+    6.4582    2.1149    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 30  1  0

+ 11 31  1  0

+ 12 32  1  0

+ 14 33  1  0

+ 14 34  1  0

+ 15 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+394-69-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.5812    0.8967   -0.0026 C   0  0  0

+   -0.0023   -0.3968   -0.0016 C   0  0  0

+    0.2607    2.0224   -0.0019 C   0  0  0

+   -1.9112    1.0299    0.0014 N   0  0  0

+    1.3978   -0.5311    0.0004 C   0  0  0

+   -0.8462   -1.5220   -0.0023 C   0  0  0

+    1.6117    1.8569   -0.0003 C   0  0  0

+   -2.7010   -0.0169    0.0062 C   0  0  0

+    2.1808    0.5857    0.0015 C   0  0  0

+    1.9633   -1.7581    0.0018 F   0  0  0

+   -2.1969   -1.3150   -0.0039 C   0  0  0

+   -0.1454    2.9740    0.0000 H   0  0  0

+   -0.4551   -2.4799    0.0000 H   0  0  0

+    2.2262    2.6893    0.0000 H   0  0  0

+   -3.7258    0.1254    0.0000 H   0  0  0

+    3.2107    0.4873    0.0000 H   0  0  0

+   -2.8444   -2.1219    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  3 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+18296-44-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 60 62                          1 V2000

+    0.6412    1.1630   -0.5365 C   0  0  2

+   -0.2043    0.2162    0.3089 C   0  0  2

+    1.8719    0.3059   -0.8781 C   0  0  2

+    0.7389    2.6533   -0.2712 C   0  0  0

+    0.0985    2.1123   -1.4325 O   0  0  0

+    0.2170   -1.1705   -0.1636 C   0  0  0

+   -1.6926    0.3300    0.0175 C   0  0  1

+    1.3686   -1.1241   -0.7959 C   0  0  0

+    2.9009    0.5152    0.1248 O   0  0  0

+   -0.7065   -2.3056    0.0413 C   0  0  0

+   -2.4380   -0.7413    0.5437 O   0  0  0

+   -2.1968    1.5808    0.5554 O   0  0  0

+    4.1962    0.4034   -0.2092 C   0  0  0

+   -1.9605   -1.9648    0.3652 C   0  0  0

+   -0.2697   -3.7406   -0.1039 C   0  0  0

+   -3.4938    1.8972    0.4156 C   0  0  0

+    5.2641    0.6207    0.8317 C   0  0  0

+    4.5059    0.1286   -1.3443 O   0  0  0

+   -1.3962   -4.6183    0.1585 O   0  0  0

+   -4.0171    3.1955    0.9739 C   0  0  0

+   -4.2416    1.1412   -0.1580 O   0  0  0

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+   -2.4099   -6.8606    0.3591 C   0  0  0

+   -0.1633   -6.4176   -0.1962 O   0  0  0

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+   -3.3443    4.7244   -0.8840 C   0  0  0

+   -0.5790    1.1469    0.0000 H   0  0  0

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+   -1.7933   -7.6520    0.0000 H   0  0  0

+   -4.6798    5.8070    0.0000 H   0  0  0

+   -6.0935    5.9275    0.0000 H   0  0  0

+   -6.2140    4.5138    0.0000 H   0  0  0

+   -2.8610    3.8452    0.0000 H   0  0  0

+   -2.4651    5.2077    0.0000 H   0  0  0

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+  1  2  1  0

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+ 29 55  1  0

+ 29 56  1  0

+ 29 57  1  0

+ 30 58  1  0

+ 30 59  1  0

+ 30 60  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1694-20-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.4754    0.3950   -0.0011 C   0  0  0

+   -0.9846    0.5973   -0.0014 C   0  0  0

+    1.3365    1.4952   -0.0011 C   0  0  0

+    1.0050   -0.8983    0.0050 C   0  0  0

+   -1.8091   -0.4621   -0.0014 C   0  0  0

+    2.7017    1.2981   -0.0008 C   0  0  0

+    2.3719   -1.0799    0.0052 C   0  0  0

+   -3.2690   -0.2598   -0.0016 C   0  0  0

+    3.2188    0.0147   -0.0006 C   0  0  0

+   -4.1304   -1.3603   -0.0017 C   0  0  0

+   -3.7985    1.0331    0.0039 C   0  0  0

+    4.6851   -0.1885   -0.0009 N   0  3  0

+   -5.4952   -1.1633   -0.0020 C   0  0  0

+   -5.1659    1.2148    0.0035 C   0  0  0

+    5.1436   -1.3169   -0.0007 O   0  0  0

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+   -6.0125    0.1204   -0.0023 C   0  0  0

+   -1.3752    1.5588    0.0000 H   0  0  0

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+   -7.0405    0.2628    0.0000 H   0  0  0

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+ 14 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+20702-77-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 79 82                          1 V2000

+   -2.9463   -1.1472   -0.1473 C   0  0  2

+   -4.3787   -0.6188   -0.2522 C   0  0  2

+   -2.0623   -0.2696   -0.8477 O   0  0  0

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+ 43 79  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+69866-21-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 85 94                          1 V2000

+   -7.0915   -1.5450   -0.0931 C   0  0  0

+   -6.7250   -2.5707   -1.1572 C   0  0  0

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+ 51 85  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+150-90-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 13                          1 V2000

+   -2.9394   -1.1354    0.1902 C   0  0  0

+   -3.9118   -0.0208    0.4783 C   0  0  0

+   -1.9133   -1.2375    0.8486 O   0  0  0

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+   -7.0990    1.0962   -0.8501 O   0  0  0

+    6.6853   -0.2941    0.2800 Na  0  3  0

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+   -3.2354    0.3541    0.0000 H   0  0  0

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+   -3.3985   -2.6826    0.0000 H   0  0  0

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+  1  2  1  0

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+  2 11  1  0

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+  5 13  1  0

+  5 14  1  0

+  4 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+89641-97-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+   -0.3177    0.0301   -0.0024 C   0  0  0

+   -1.3769    0.9680   -0.0019 C   0  0  0

+    1.0036    0.4225   -0.0004 C   0  0  0

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+    1.3107    1.7578    0.0021 C   0  0  0

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+    0.2912    2.7017    0.0012 C   0  0  0

+    3.2485   -0.2389    0.0012 O   0  0  0

+    1.8041   -1.7766   -0.0023 O   0  5  0

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+  5 13  1  0

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+  7 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+456-27-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.9716    0.0001    0.0038 C   0  0  0

+   -0.2828   -1.2002    0.0040 C   0  0  0

+   -0.2830    1.2000    0.0020 C   0  0  0

+   -2.4516    0.0000   -0.0007 N   0  3  0

+    1.0964   -1.2075    0.0023 C   0  0  0

+    1.0966    1.2073    0.0004 C   0  0  0

+   -3.0606    1.0549   -0.0009 O   0  0  0

+   -3.0606   -1.0548   -0.0042 O   0  5  0

+    1.7978    0.0001    0.0005 C   0  0  0

+    3.1528    0.0001   -0.0015 N   0  3  0

+    4.1863    0.0001   -0.0031 N   0  0  0

+   -0.8037   -2.0942    0.0000 H   0  0  0

+   -0.8039    2.0940    0.0000 H   0  0  0

+    1.6102   -2.1056    0.0000 H   0  0  0

+    1.6104    2.1054    0.0000 H   0  0  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  3  0

+  6  9  2  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+80657-17-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 45                          1 V2000

+    1.8579   -0.6860   -0.5521 C   0  0  1

+    0.5678   -0.8820    0.2203 C   0  0  1

+    2.5447    0.5611    0.0744 C   0  0  2

+    2.9325   -1.7586   -0.3462 C   0  0  0

+   -0.2513    0.3770    0.0266 C   0  0  0

+   -0.2134   -2.0854   -0.3010 C   0  0  0

+    1.7198    1.7499   -0.2819 C   0  0  0

+    3.9592    0.4989   -0.4872 C   0  0  2

+    2.5999    0.4089    1.5958 C   0  0  0

+    4.2445   -1.0086   -0.7065 C   0  0  0

+   -1.6087    0.3348    0.1073 C   0  0  0

+    0.3825    1.6109   -0.2774 C   0  0  0

+   -1.5386   -2.1686    0.4657 C   0  0  0

+    4.8771    1.0223    0.4749 O   0  0  0

+   -2.2955   -0.8768    0.2699 C   0  0  0

+   -2.3691    1.6388    0.0618 C   0  0  0

+   -3.6584   -0.9147    0.2276 C   0  0  0

+   -3.7076    1.4470   -0.6458 C   0  0  0

+   -4.3998    0.2230   -0.1067 C   0  0  0

+   -5.6065    0.2237    0.0380 O   0  0  0

+    1.2603    0.1707    0.0000 H   0  0  0

+    1.1340   -1.7598    0.0000 H   0  0  0

+    2.1318   -2.4294    0.0000 H   0  0  0

+    3.5294   -2.6158    0.0000 H   0  0  0

+   -0.3696   -3.1182    0.0000 H   0  0  0

+    0.7631   -2.4563    0.0000 H   0  0  0

+    2.1555    2.6992    0.0000 H   0  0  0

+    3.7138    1.5142    0.0000 H   0  0  0

+    1.6179    0.0528    0.0000 H   0  0  0

+    2.9560   -0.5731    0.0000 H   0  0  0

+    3.5819    0.7650    0.0000 H   0  0  0

+    4.6595   -1.9672    0.0000 H   0  0  0

+    5.2431   -0.7021    0.0000 H   0  0  0

+   -0.2072    2.4730    0.0000 H   0  0  0

+   -2.5108   -2.5504    0.0000 H   0  0  0

+   -1.3122   -3.1883    0.0000 H   0  0  0

+    5.7845    1.5397    0.0000 H   0  0  0

+   -1.4068    2.0450    0.0000 H   0  0  0

+   -2.6486    2.6453    0.0000 H   0  0  0

+   -4.1433   -1.8399    0.0000 H   0  0  0

+   -3.6276    2.4885    0.0000 H   0  0  0

+   -4.7068    1.7514    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  8 14  1  0

+ 11 15  1  0

+ 11 16  1  0

+ 15 17  2  0

+ 16 18  1  0

+ 17 19  1  0

+ 19 20  2  0

+  7 12  2  0

+  8 10  1  0

+ 13 15  1  0

+ 18 19  1  0

+  1 21  1  0

+  2 22  1  0

+  4 23  1  0

+  4 24  1  0

+  6 25  1  0

+  6 26  1  0

+  7 27  1  0

+  8 28  1  0

+  9 29  1  0

+  9 30  1  0

+  9 31  1  0

+ 10 32  1  0

+ 10 33  1  0

+ 12 34  1  0

+ 13 35  1  0

+ 13 36  1  0

+ 14 37  1  0

+ 16 38  1  0

+ 16 39  1  0

+ 17 40  1  0

+ 18 41  1  0

+ 18 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+59-67-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.1514   -0.0480    0.0033 C   0  0  0

+    0.5525   -1.2586    0.0029 C   0  0  0

+    0.5668    1.1493    0.0009 C   0  0  0

+   -1.6285   -0.0378    0.0001 C   0  0  0

+    1.9356   -1.2130    0.0001 C   0  0  0

+    1.8834    1.1401   -0.0016 N   0  0  0

+   -2.2941    1.1334    0.0005 O   0  0  0

+   -2.2431   -1.0856   -0.0030 O   0  0  0

+    2.5726    0.0147   -0.0021 C   0  0  0

+    0.0501   -2.1662    0.0000 H   0  0  0

+    0.0588    2.0537    0.0000 H   0  0  0

+    2.4889   -2.0905    0.0000 H   0  0  0

+   -2.8066    2.0353    0.0000 H   0  0  0

+    3.6093    0.0515    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6  9  1  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  7 13  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1155-38-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+    0.8726    2.1547   -0.2534 C   0  0  0

+   -0.1366    1.0337   -0.1533 C   0  0  0

+    2.3631    1.7861   -0.2509 C   0  0  0

+    1.6674    2.1791    0.9339 O   0  0  0

+    0.3005   -0.2966   -0.0627 C   0  0  0

+   -1.4614    1.3384   -0.1524 C   0  0  0

+    2.7344    0.3261   -0.1506 C   0  0  0

+    1.7434   -0.6444   -0.0614 C   0  0  0

+   -0.6246   -1.3255    0.0292 C   0  0  0

+   -2.4213    0.3160   -0.0601 C   0  0  0

+   -1.9018    2.7763   -0.2501 C   0  0  0

+    4.0664   -0.0378   -0.1469 C   0  0  0

+    2.1104   -1.9902    0.0313 C   0  0  0

+   -1.9957   -1.0333    0.0312 C   0  0  0

+   -3.7959    0.6062   -0.0561 C   0  0  0

+    4.4218   -1.3711   -0.0556 C   0  0  0

+    3.4426   -2.3443    0.0350 C   0  0  0

+   -2.9586   -2.0543    0.1238 C   0  0  0

+   -4.6991   -0.4082    0.0353 C   0  0  0

+   -4.2814   -1.7349    0.1235 C   0  0  0

+    0.4331    3.1024    0.0000 H   0  0  0

+    3.1930    2.4207    0.0000 H   0  0  0

+   -0.3017   -2.3190    0.0000 H   0  0  0

+   -0.9029    3.0822    0.0000 H   0  0  0

+   -2.2077    3.7752    0.0000 H   0  0  0

+   -2.9007    2.4704    0.0000 H   0  0  0

+    4.8074    0.6986    0.0000 H   0  0  0

+    1.3741   -2.7313    0.0000 H   0  0  0

+   -4.1222    1.5986    0.0000 H   0  0  0

+    5.4303   -1.6437    0.0000 H   0  0  0

+    3.7124   -3.3535    0.0000 H   0  0  0

+   -2.6610   -3.0557    0.0000 H   0  0  0

+   -5.7206   -0.1892    0.0000 H   0  0  0

+   -4.9945   -2.4983    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  5  8  1  0

+  5  9  2  0

+  6 10  1  0

+  6 11  1  0

+  7 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 12 16  2  0

+ 13 17  2  0

+ 14 18  1  0

+ 15 19  2  0

+ 18 20  2  0

+  3  4  1  0

+  7  8  2  0

+ 10 14  2  0

+ 16 17  1  0

+ 19 20  1  0

+  1 21  1  0

+  3 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+603-02-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    1.0537    0.0874   -0.0048 C   0  0  0

+   -0.2132   -0.4647   -0.0244 C   0  0  0

+    1.2089    1.4594    0.0658 C   0  0  0

+    2.2444   -0.7906   -0.0533 N   0  3  0

+   -1.3253    0.3551    0.0266 C   0  0  0

+   -0.3824   -1.9602   -0.1020 C   0  0  0

+    0.0972    2.2789    0.1169 C   0  0  0

+    2.5903    2.0613    0.0876 C   0  0  0

+    2.7286   -1.1014   -1.1268 O   0  0  0

+    2.7400   -1.2023    0.9803 O   0  5  0

+   -1.1702    1.7266    0.0978 C   0  0  0

+   -2.6822   -0.2361    0.0047 N   0  3  0

+   -3.4086   -0.0578   -0.9565 O   0  0  0

+   -3.0722   -0.9008    0.9478 O   0  5  0

+   -1.4119   -1.8437    0.0000 H   0  0  0

+   -0.4989   -2.9897    0.0000 H   0  0  0

+    0.6471   -2.0767    0.0000 H   0  0  0

+    0.2131    3.3084    0.0000 H   0  0  0

+    3.0041    1.1115    0.0000 H   0  0  0

+    3.5401    2.4751    0.0000 H   0  0  0

+    2.1765    3.0111    0.0000 H   0  0  0

+   -2.0035    2.3422    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+  7 11  1  0

+  6 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  8 21  1  0

+ 11 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104-87-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.8679   -0.2736    0.0024 C   0  0  0

+   -0.0031   -1.3729    0.0013 C   0  0  0

+   -0.3407    1.0215    0.0020 C   0  0  0

+   -2.3252   -0.4790   -0.0021 C   0  0  0

+    1.3609   -1.1723   -0.0002 C   0  0  0

+    1.0261    1.2057    0.0005 C   0  0  0

+   -3.0720    0.4763   -0.0012 O   0  0  0

+    1.8751    0.1129   -0.0006 C   0  0  0

+    3.3674    0.3232   -0.0017 C   0  0  0

+   -0.3873   -2.3374    0.0000 H   0  0  0

+   -0.9765    1.8422    0.0000 H   0  0  0

+   -2.7138   -1.4417    0.0000 H   0  0  0

+    2.0041   -1.9873    0.0000 H   0  0  0

+    1.4190    2.1666    0.0000 H   0  0  0

+    3.5123   -0.7048    0.0000 H   0  0  0

+    4.3954    0.4681    0.0000 H   0  0  0

+    3.2225    1.3512    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  8  9  1  0

+  6  8  2  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  9 15  1  0

+  9 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+73-24-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 16                          1 V2000

+   -0.2089    0.5153   -0.0020 C   0  0  0

+   -0.6885   -0.8052   -0.0012 C   0  0  0

+    1.1822    0.7158   -0.0002 C   0  0  0

+   -1.2893    1.3325    0.0010 N   0  0  0

+    0.1828   -1.8091    0.0001 N   0  0  0

+   -2.0572   -0.7105   -0.0024 N   0  0  0

+    1.9756   -0.3501    0.0021 N   0  0  0

+    1.7133    1.9938   -0.0013 N   0  0  0

+   -2.3751    0.6150    0.0034 C   0  0  0

+    1.4777   -1.5734    0.0006 C   0  0  0

+   -2.7135   -1.4861    0.0000 H   0  0  0

+    2.7207    2.1252    0.0000 H   0  0  0

+    1.0957    2.8006    0.0000 H   0  0  0

+   -3.3202    0.9878    0.0000 H   0  0  0

+    2.1182   -2.3620    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6  9  1  0

+  7 10  1  0

+  6 11  1  0

+  8 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99-48-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+   -0.8496   -0.0479    0.3075 C   0  0  0

+   -0.1502   -0.6565   -0.9146 C   0  0  0

+   -0.3633    1.3932    0.4756 C   0  0  0

+   -2.3403   -0.0526    0.0872 C   0  0  0

+    1.3404   -0.7978   -0.5987 C   0  0  0

+    1.1357    1.4423    0.4233 C   0  0  0

+   -2.9318    0.6946   -1.0803 C   0  0  0

+   -3.1221   -0.7061    0.9105 C   0  0  0

+    1.8765    0.4912   -0.0480 C   0  0  0

+    1.5272   -1.8399    0.3610 O   0  0  0

+    3.3702    0.6907   -0.0435 C   0  0  0

+   -1.2150   -1.0291    0.0000 H   0  0  0

+   -1.0492   -1.1933    0.0000 H   0  0  0

+    0.0802   -1.6779    0.0000 H   0  0  0

+   -0.2727    2.4363    0.0000 H   0  0  0

+   -1.3882    1.6074    0.0000 H   0  0  0

+    2.3813   -0.9111    0.0000 H   0  0  0

+    1.5799    2.3904    0.0000 H   0  0  0

+   -2.1109    1.3445    0.0000 H   0  0  0

+   -3.5817    1.5155    0.0000 H   0  0  0

+   -3.7527    0.0447    0.0000 H   0  0  0

+   -4.1053   -0.3461    0.0000 H   0  0  0

+   -2.9422   -1.7376    0.0000 H   0  0  0

+    1.7119   -2.8705    0.0000 H   0  0  0

+    3.5088   -0.3471    0.0000 H   0  0  0

+    4.4080    0.8293    0.0000 H   0  0  0

+    3.2316    1.7285    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  1  0

+  9 11  1  0

+  6  9  2  0

+  1 12  1  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  3 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+148-24-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.4499    0.9601   -0.0026 C   0  0  0

+   -0.0289   -0.3924   -0.0015 C   0  0  0

+    0.5093    1.9862   -0.0015 C   0  0  0

+   -1.8280    1.2456    0.0010 C   0  0  0

+    1.3524   -0.6798    0.0003 C   0  0  0

+   -0.9371   -1.3718   -0.0017 N   0  0  0

+    1.8342    1.6720    0.0007 C   0  0  0

+   -2.7033    0.1968    0.0054 C   0  0  0

+    2.2553    0.3447    0.0009 C   0  0  0

+    1.7818   -1.9686    0.0018 O   0  0  0

+   -2.2218   -1.1102   -0.0030 C   0  0  0

+    0.2104    2.9765    0.0000 H   0  0  0

+   -2.1686    2.2224    0.0000 H   0  0  0

+    2.5380    2.4302    0.0000 H   0  0  0

+   -3.7226    0.3731    0.0000 H   0  0  0

+    3.2676    0.1315    0.0000 H   0  0  0

+    2.1088   -2.9500    0.0000 H   0  0  0

+   -2.8956   -1.8951    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  6 11  1  0

+  7  9  1  0

+  8 11  2  0

+  3 12  1  0

+  4 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+286-99-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+    2.0076    0.6304    0.6828 C   0  0  0

+    1.9388   -0.4632   -0.3642 C   0  0  0

+    3.1502    0.2045   -0.0575 O   0  0  0

+    1.4787    1.9563    0.2012 C   0  0  0

+    1.7677   -1.8400    0.1449 C   0  0  0

+    0.2040    1.7651   -0.6227 C   0  0  0

+    0.3938   -2.4200   -0.1964 C   0  0  0

+   -1.0180    1.9221    0.2845 C   0  0  0

+   -0.6234   -1.2836   -0.3180 C   0  0  0

+   -2.2708    1.4621   -0.4641 C   0  0  0

+   -1.9007   -1.6595    0.4358 C   0  0  0

+   -3.0919    0.5369    0.4363 C   0  0  0

+   -3.0826   -0.8790   -0.1434 C   0  0  0

+    1.0012    0.4697    0.0000 H   0  0  0

+    0.9240   -0.3683    0.0000 H   0  0  0

+    2.4516    2.2601    0.0000 H   0  0  0

+    1.2505    2.9496    0.0000 H   0  0  0

+    1.9952   -2.8335    0.0000 H   0  0  0

+    2.7856   -1.7883    0.0000 H   0  0  0

+   -0.3366    0.9011    0.0000 H   0  0  0

+    0.7628    0.9127    0.0000 H   0  0  0

+   -0.4358   -3.0121    0.0000 H   0  0  0

+    0.8910   -3.3096    0.0000 H   0  0  0

+   -0.5370    2.8206    0.0000 H   0  0  0

+   -1.6867    2.6913    0.0000 H   0  0  0

+    0.2279   -0.7232    0.0000 H   0  0  0

+   -1.0521   -0.3590    0.0000 H   0  0  0

+   -2.2633    2.4813    0.0000 H   0  0  0

+   -3.2223    1.8274    0.0000 H   0  0  0

+   -2.6440   -2.3568    0.0000 H   0  0  0

+   -1.3944   -2.5440    0.0000 H   0  0  0

+   -3.6380    1.3974    0.0000 H   0  0  0

+   -4.0697    0.2493    0.0000 H   0  0  0

+   -4.0834   -0.6864    0.0000 H   0  0  0

+   -3.4672   -1.8228    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  4  1  0

+  7  5  1  0

+  8  6  1  0

+  9  7  1  0

+ 10  8  1  0

+ 11  9  1  0

+ 12 10  1  0

+ 13 11  1  0

+  2  3  1  0

+ 12 13  1  0

+  1 14  1  0

+  2 15  1  0

+  4 16  1  0

+  4 17  1  0

+  5 18  1  0

+  5 19  1  0

+  6 20  1  0

+  6 21  1  0

+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+  8 25  1  0

+  9 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 11 30  1  0

+ 11 31  1  0

+ 12 32  1  0

+ 12 33  1  0

+ 13 34  1  0

+ 13 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+555-16-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.9675   -0.0275    0.0038 C   0  0  0

+   -0.3905   -1.2858    0.0034 C   0  0  0

+   -0.1734    1.1058    0.0025 C   0  0  0

+   -2.4415    0.1064   -0.0007 N   0  3  0

+    0.9818   -1.4188    0.0018 C   0  0  0

+    1.2007    0.9894    0.0009 C   0  0  0

+   -2.9525    1.2120   -0.0003 O   0  0  0

+   -3.1434   -0.8890   -0.0047 O   0  5  0

+    1.7913   -0.2782    0.0005 C   0  0  0

+    3.2569   -0.4113   -0.0017 C   0  0  0

+    3.9557    0.5796   -0.0028 O   0  0  0

+   -0.9925   -2.1313    0.0000 H   0  0  0

+   -0.6132    2.0459    0.0000 H   0  0  0

+    1.4130   -2.3628    0.0000 H   0  0  0

+    1.7950    1.8403    0.0000 H   0  0  0

+    3.6924   -1.3534    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  2  0

+  6  9  2  0

+  2 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102-06-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    2.0099    0.0147   -0.3849 C   0  0  0

+    0.6679   -0.3524   -0.5290 N   0  0  0

+    3.0163   -0.8665   -0.7575 C   0  0  0

+    2.3387    1.2639    0.1261 C   0  0  0

+    0.0142   -0.9900    0.5013 C   0  0  0

+    4.3406   -0.5008   -0.6138 C   0  0  0

+    3.6644    1.6233    0.2672 C   0  0  0

+   -1.2722   -1.4464    0.3224 N   0  0  0

+    0.6132   -1.1614    1.6460 N   0  0  0

+    4.6645    0.7411   -0.0996 C   0  0  0

+   -2.3120   -0.5378    0.0995 C   0  0  0

+   -3.3003   -0.8262   -0.8324 C   0  0  0

+   -2.3615    0.6524    0.8140 C   0  0  0

+   -4.3261    0.0730   -1.0498 C   0  0  0

+   -3.3896    1.5470    0.5919 C   0  0  0

+   -4.3695    1.2591   -0.3407 C   0  0  0

+    0.1709    0.5156    0.0000 H   0  0  0

+    2.7933   -1.8415    0.0000 H   0  0  0

+    1.6289    1.9685    0.0000 H   0  0  0

+    5.0529   -1.2030    0.0000 H   0  0  0

+    3.8915    2.5974    0.0000 H   0  0  0

+   -1.4597   -2.4289    0.0000 H   0  0  0

+    1.5748   -1.4366    0.0000 H   0  0  0

+    5.6211    1.0332    0.0000 H   0  0  0

+   -3.5165   -1.8027    0.0000 H   0  0  0

+   -1.4601    1.0858    0.0000 H   0  0  0

+   -5.2294   -0.3565    0.0000 H   0  0  0

+   -3.1761    2.5241    0.0000 H   0  0  0

+   -5.1811    1.8437    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  2  0

+  8 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  2  0

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+  7 10  1  0

+ 15 16  1  0

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+  7 21  1  0

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+ 10 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-81-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.5215    0.0000   -0.3525 C   0  0  0

+   -0.6813   -0.7065    0.2760 C   0  0  0

+    0.5873    1.4424    0.1536 C   0  0  0

+    1.8054   -0.7359    0.0360 C   0  0  0

+   -1.9141    0.0000   -0.0970 N   0  0  0

+   -0.3985    0.5548    0.0000 H   0  0  0

+   -1.3680   -1.5326    0.0000 H   0  0  0

+    0.0142   -1.5253    0.0000 H   0  0  0

+    1.6605    1.3934    0.0000 H   0  0  0

+    0.6363    2.5156    0.0000 H   0  0  0

+   -0.4859    1.4914    0.0000 H   0  0  0

+    1.2712   -1.6679    0.0000 H   0  0  0

+    2.7374   -1.2701    0.0000 H   0  0  0

+    2.3396    0.1961    0.0000 H   0  0  0

+   -1.9175    1.0743    0.0000 H   0  0  0

+   -2.8427   -0.5401    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+101901-07-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 45                          1 V2000

+    2.3038    0.3162   -0.3367 C   0  0  0

+    0.8058    0.4474   -0.2066 C   0  0  0

+    2.8856    1.6219   -0.3048 O   0  0  0

+    2.8485   -0.5163    0.8257 C   0  0  0

+    2.6456   -0.3652   -1.6633 C   0  0  0

+    0.2206    1.5597    0.2991 C   0  0  0

+   -0.1560   -0.4619   -0.5498 N   0  0  0

+    2.4853    2.2673    0.9033 C   0  0  0

+    2.1745   -1.8641    0.8374 C   0  0  0

+    3.9203    0.2534   -2.2407 C   0  0  0

+   -1.2061    1.3468    0.2712 C   0  0  0

+    1.0279    2.7401    0.7798 C   0  0  0

+   -1.3936    0.0492   -0.2751 C   0  0  0

+    2.3837   -2.7103    1.8581 O   0  0  0

+    1.4457   -2.1831   -0.0721 O   0  0  0

+   -2.2953    2.1358    0.6561 C   0  0  0

+   -2.6739   -0.4737   -0.4398 C   0  0  0

+   -3.5461    1.5995    0.4824 C   0  0  0

+   -3.7369    0.3293   -0.0483 C   0  0  0

+   -2.8955   -1.8480   -1.0170 C   0  0  0

+   -5.0044   -0.1409   -0.1911 O   0  0  0

+   -2.7816   -2.8926    0.0950 C   0  0  0

+    3.6560   -1.1170    0.0000 H   0  0  0

+    3.5813    0.1736    0.0000 H   0  0  0

+    1.7440   -0.8125    0.0000 H   0  0  0

+    3.0890   -1.2688    0.0000 H   0  0  0

+    0.0270   -1.4516    0.0000 H   0  0  0

+    3.4565    2.5314    0.0000 H   0  0  0

+    2.5095    3.2735    0.0000 H   0  0  0

+    4.3597   -0.6521    0.0000 H   0  0  0

+    4.8258    0.6928    0.0000 H   0  0  0

+    3.4809    1.1589    0.0000 H   0  0  0

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+    0.1468    3.2266    0.0000 H   0  0  0

+    2.6253   -3.6874    0.0000 H   0  0  0

+   -2.1839    3.1361    0.0000 H   0  0  0

+   -4.3428    2.2145    0.0000 H   0  0  0

+   -3.7296   -1.2847    0.0000 H   0  0  0

+   -3.7574   -2.3678    0.0000 H   0  0  0

+   -5.9480   -0.4910    0.0000 H   0  0  0

+   -3.7821   -3.0017    0.0000 H   0  0  0

+   -2.6725   -3.8931    0.0000 H   0  0  0

+   -1.7811   -2.7835    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+  8 12  1  0

+ 11 13  2  0

+ 18 19  1  0

+  4 23  1  0

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+ 20 38  1  0

+ 20 39  1  0

+ 21 40  1  0

+ 22 41  1  0

+ 22 42  1  0

+ 22 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+623-15-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    1.0861    0.2666   -0.0013 C   0  0  0

+   -0.2889    0.5888   -0.0002 C   0  0  0

+    2.1341    1.1676   -0.0004 C   0  0  0

+    1.6121   -0.9766    0.0023 O   0  0  0

+   -1.2215   -0.4047   -0.0013 C   0  0  0

+    3.3123    0.4084   -0.0013 C   0  0  0

+    2.9493   -0.8947    0.0005 C   0  0  0

+   -2.5867   -0.0847   -0.0002 C   0  0  0

+   -3.6181   -1.1835   -0.0014 C   0  0  0

+   -2.9383    1.0788    0.0019 O   0  0  0

+   -0.5866    1.5741    0.0000 H   0  0  0

+    2.0633    2.1944    0.0000 H   0  0  0

+   -0.9238   -1.3900    0.0000 H   0  0  0

+    4.2744    0.7742    0.0000 H   0  0  0

+    3.5966   -1.6949    0.0000 H   0  0  0

+   -4.3686   -0.4791    0.0000 H   0  0  0

+   -4.3225   -1.9340    0.0000 H   0  0  0

+   -2.8676   -1.8879    0.0000 H   0  0  0

+  1  2  1  0

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+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+303-45-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 68 71                          1 V2000

+    3.4798    0.5659   -0.6450 C   0  0  0

+    2.9342   -0.4351    0.1934 C   0  0  0

+    4.8691    0.7860   -0.6493 C   0  0  0

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+ 37 64  1  0

+ 37 65  1  0

+ 38 66  1  0

+ 38 67  1  0

+ 38 68  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+41340-36-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    0.1554   -0.3949   -0.3284 C   0  0  0

+   -0.9939    0.4136   -0.2631 C   0  0  0

+    1.2870    0.5221   -0.4845 C   0  0  0

+    0.0366   -1.7832   -0.2377 C   0  0  0

+   -2.2407   -0.1852   -0.1128 C   0  0  0

+   -0.5774    1.7213   -0.3726 N   0  0  0

+    0.7839    1.7665   -0.5037 C   0  0  0

+    2.7403    0.1409   -0.6011 C   0  0  0

+   -1.1972   -2.3499   -0.0857 C   0  0  0

+   -2.3354   -1.5569   -0.0299 C   0  0  0

+   -3.4835    0.6642   -0.0403 C   0  0  0

+    3.3673    0.0892    0.7936 C   0  0  0

+   -3.7679    1.0284    1.4182 C   0  0  0

+    4.7454   -0.2723    0.6831 O   0  0  0

+    0.8852   -2.3798    0.0000 H   0  0  0

+   -1.2034    2.5485    0.0000 H   0  0  0

+    1.3495    2.6361    0.0000 H   0  0  0

+    2.0547   -0.6376    0.0000 H   0  0  0

+    3.1282   -0.8212    0.0000 H   0  0  0

+   -1.2894   -3.3832    0.0000 H   0  0  0

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+   -3.6679   -0.3566    0.0000 H   0  0  0

+    4.0529    0.8677    0.0000 H   0  0  0

+    2.9794    1.0513    0.0000 H   0  0  0

+   -2.9503    1.6669    0.0000 H   0  0  0

+   -4.4064    1.8460    0.0000 H   0  0  0

+   -4.5855    0.3899    0.0000 H   0  0  0

+    5.7488   -0.5355    0.0000 H   0  0  0

+  1  2  2  0

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+ 12 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1506-02-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 46                          1 V2000

+    2.2471   -2.2732    0.9834 C   0  0  0

+    2.0641   -1.1221   -0.0077 C   0  0  0

+    2.4341   -1.6027   -1.4124 C   0  0  0

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+    0.2543    0.6465   -0.0242 C   0  0  0

+   -0.3530   -1.6728    0.0409 C   0  0  0

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+    2.6316    1.2474   -0.4805 C   0  0  0

+   -1.0882    0.9900   -0.0207 C   0  0  0

+    1.2614    1.7668   -0.0505 C   0  0  0

+   -1.6890   -1.3455    0.0475 C   0  0  0

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+   -3.4843   -1.7066    0.0000 H   0  0  0

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+ 18 43  1  0

+ 18 44  1  0

+ 18 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+81-61-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -1.2862    0.7466    0.0575 C   0  0  0

+   -1.5853   -0.6314    0.0409 C   0  0  0

+    0.1094    1.1891    0.2367 C   0  0  0

+   -2.3126    1.6788   -0.1014 C   0  0  0

+   -0.5000   -1.6167    0.2030 C   0  0  0

+   -2.9058   -1.0500   -0.1293 C   0  0  0

+    1.2006    0.2065    0.0908 C   0  0  0

+    0.3578    2.3500    0.5012 O   0  0  0

+   -3.6246    1.2414   -0.2755 C   0  0  0

+   -2.0342    3.0061   -0.0871 O   0  0  0

+    0.9020   -1.1721    0.0748 C   0  0  0

+   -0.7569   -2.7817    0.4399 O   0  0  0

+   -3.9181   -0.1040   -0.2819 C   0  0  0

+   -3.2030   -2.3732   -0.1466 O   0  0  0

+    2.5235    0.6284   -0.0318 C   0  0  0

+    1.9284   -2.1009   -0.0627 C   0  0  0

+    3.5418   -0.3216   -0.1700 C   0  0  0

+    2.8219    1.9516   -0.0176 O   0  0  0

+    3.2388   -1.6729   -0.1831 C   0  0  0

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+   -3.4306   -3.3867    0.0000 H   0  0  0

+    1.7119   -3.1169    0.0000 H   0  0  0

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+    4.0074   -2.3717    0.0000 H   0  0  0

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+  1  2  2  0

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+ 16 25  1  0

+ 18 26  1  0

+ 19 27  1  0

+ 20 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+42978-43-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 45                          1 V2000

+   -1.2028    0.1277    0.0965 C   0  0  0

+   -2.4402   -0.5343    0.0079 C   0  0  0

+   -1.1405    1.5206   -0.0864 C   0  0  0

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+   -2.5107   -1.9336    0.1909 C   0  0  0

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+ 20 37  1  0

+ 22 38  1  0

+ 24 39  1  0

+ 24 40  1  0

+ 24 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+117-79-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.0110    0.5200    0.0789 C   0  0  0

+   -0.8753   -0.8828    0.0586 C   0  0  0

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+    0.5849   -2.6753    0.4109 O   0  0  0

+   -3.2540   -1.1076   -0.1840 C   0  0  0

+    2.6531    1.5680   -0.1344 C   0  0  0

+   -4.6530    0.8475   -0.2908 N   0  0  0

+    2.9179   -1.2056   -0.1735 C   0  0  0

+    3.8954    0.9843   -0.3134 C   0  0  0

+    4.0271   -0.3922   -0.3310 C   0  0  0

+   -2.3736    2.1266    0.0000 H   0  0  0

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+  1  2  1  0

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+ 13 21  1  0

+ 14 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 17 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68603-42-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 53 52                          1 V2000

+    4.5489    0.0903   -0.1013 N   0  0  0

+    3.3253   -0.1622    0.4042 C   0  0  0

+    5.1240   -0.8041   -1.1090 C   0  0  0

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+   -0.4042    0.1823   -0.3922 C   0  0  0

+   -1.6526   -0.2078    0.4016 C   0  0  0

+   -2.9025    0.1622   -0.3995 C   0  0  0

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+  -10.1201    1.0394    0.0000 H   0  0  0

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+  -10.6751   -0.8354    0.0000 H   0  0  0

+  1  2  1  0

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+ 19 50  1  0

+ 20 51  1  0

+ 20 52  1  0

+ 20 53  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+61499-28-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+    0.0716   -0.6474   -0.6809 N   0  0  0

+   -1.1769   -0.0191   -1.1201 C   0  0  0

+    1.3583   -0.0308   -1.0131 C   0  0  0

+    0.0377   -1.7407    0.0029 N   0  0  0

+   -1.8396    0.6829    0.0669 C   0  0  0

+    1.7520    0.9297    0.0794 C   0  0  0

+    1.0756   -2.2630    0.3680 O   0  0  0

+   -3.0450    1.4871   -0.4244 C   0  0  0

+   -2.2732   -0.2933    1.0161 O   0  0  0

+    3.0441    1.6985   -0.0228 C   0  0  0

+    1.0321    1.0833    1.0367 O   0  0  0

+   -1.9718   -0.3084    0.0000 H   0  0  0

+   -1.2265   -0.8635    0.0000 H   0  0  0

+    1.5000   -0.8648    0.0000 H   0  0  0

+    2.1991   -0.1240    0.0000 H   0  0  0

+   -1.2938    1.3292    0.0000 H   0  0  0

+   -2.5755    2.1908    0.0000 H   0  0  0

+   -3.7487    1.9566    0.0000 H   0  0  0

+   -3.5145    0.7834    0.0000 H   0  0  0

+   -2.6166   -1.0664    0.0000 H   0  0  0

+    3.4766    0.9715    0.0000 H   0  0  0

+    3.7711    2.1310    0.0000 H   0  0  0

+    2.6116    2.4255    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+130933-91-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 42                          1 V2000

+   -1.3908   -0.1370   -0.2960 C   0  0  0

+   -2.0708   -1.4549   -0.5275 C   0  0  2

+    0.0213   -0.0994   -0.1986 C   0  0  0

+   -2.1010    1.0144   -0.1844 C   0  0  0

+   -3.5281   -1.5336   -0.1153 C   0  0  1

+   -2.4827   -2.0907    0.6841 O   0  0  0

+    0.6743    1.1957    0.0176 C   0  0  0

+    0.7530   -1.2955   -0.3114 C   0  0  0

+   -3.6064    0.9700   -0.2754 C   0  0  2

+   -1.4705    2.2435    0.0169 C   0  0  0

+   -4.1197   -0.2633    0.4726 C   0  0  2

+    2.0827    1.2632    0.1202 C   0  0  0

+   -0.1189    2.3473    0.1191 C   0  0  0

+    2.1338   -1.2462   -0.2143 C   0  0  0

+   -3.9987    0.9010   -1.6478 O   0  0  0

+   -3.7698   -0.1704    1.8550 O   0  0  0

+    2.7579    0.0576    0.0030 C   0  0  0

+    3.1008    2.2876    0.3258 C   0  0  0

+    3.0646   -2.3022   -0.2948 C   0  0  0

+    4.2055    0.2952    0.1311 C   0  0  0

+    4.3423    1.7178    0.3316 C   0  0  0

+    4.4030   -2.0638   -0.1743 C   0  0  0

+    5.0200   -0.8260    0.0338 C   0  0  0

+   -1.1677   -1.9787    0.0000 H   0  0  0

+   -4.2859   -2.2517    0.0000 H   0  0  0

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+   -5.1635   -0.2849    0.0000 H   0  0  0

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+   -5.0270    0.7201    0.0000 H   0  0  0

+   -2.7607    0.0975    0.0000 H   0  0  0

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+ 19 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63358-49-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 60 62                          1 V2000

+   -0.2859   -1.4758   -0.4595 C   0  0  2

+   -1.5369   -1.8786    0.3252 C   0  0  2

+    0.3804   -0.2810    0.0649 N   0  0  0

+   -1.2234   -1.1937   -1.6150 C   0  0  0

+   -2.3259   -1.3949   -0.8284 N   0  0  0

+   -1.8977   -0.6526    1.6407 S   0  0  0

+    1.4773   -0.4166    1.0264 C   0  0  2

+   -0.0159    0.9428   -0.3372 C   0  0  0

+   -1.0611   -0.9029   -2.7812 O   0  0  0

+   -3.1808   -0.2392   -0.5956 C   0  0  2

+   -3.4046    0.0980    0.8925 C   0  0  0

+    2.6652   -1.0483    0.3474 C   0  0  0

+    1.0342   -1.2860    2.1748 C   0  0  0

+    0.7322    2.1667    0.1248 C   0  0  1

+   -0.9746    1.0591   -1.0710 O   0  0  0

+   -4.5123   -0.4558   -1.2673 C   0  0  0

+   -4.6759   -0.5663    1.4249 C   0  0  0

+   -3.4394    1.6108    1.1186 C   0  0  0

+    3.8949   -0.4175    0.3804 C   0  0  0

+    2.5246   -2.2607   -0.3027 C   0  0  0

+    1.7430   -1.3015    3.3209 N   0  0  0

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+    4.9856   -0.9948   -0.2409 C   0  0  0

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+   -5.6641    1.3612    0.0000 H   0  0  0

+    5.7995   -0.5662    0.0000 H   0  0  0

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+    0.2902    2.2673    0.0000 H   0  0  0

+    0.6288    3.5233    0.0000 H   0  0  0

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+ 30 57  1  0

+ 30 58  1  0

+ 32 59  1  0

+ 34 60  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+52315-07-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 49                          1 V2000

+   -2.4842   -0.9965    0.4934 C   0  0  2

+   -3.4000    0.0703   -0.1099 C   0  0  2

+   -2.4961    0.4189    1.0743 C   0  0  0

+   -1.2701   -1.1698   -0.3823 C   0  0  0

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+   -1.2804    1.3059    0.7985 C   0  0  0

+   -0.1178   -1.6099    0.1472 O   0  0  0

+   -1.3338   -0.9127   -1.5612 O   0  0  0

+   -5.7833    0.6125   -0.0747 C   0  0  0

+    1.0520   -1.7769   -0.6966 C   0  0  1

+   -7.4068    0.3675    0.4891 Cl  0  0  0

+   -5.4471    1.8555   -1.2391 Cl  0  0  0

+    2.2975   -1.5487    0.1206 C   0  0  0

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+    5.3872    3.7733   -0.2006 C   0  0  0

+   -2.9275   -1.8049    0.0000 H   0  0  0

+   -3.6361    0.9615    0.0000 H   0  0  0

+   -5.0418   -1.0346    0.0000 H   0  0  0

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+ 22 42  1  0

+ 24 43  1  0

+ 25 44  1  0

+ 26 45  1  0

+ 27 46  1  0

+ 28 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1904-98-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.5192    0.9350   -0.0024 C   0  0  0

+   -0.7657   -0.4479   -0.0017 C   0  0  0

+    0.7372    1.3690   -0.0014 N   0  0  0

+   -1.7509    1.5392    0.0014 N   0  0  0

+    0.3358   -1.3210    0.0000 C   0  0  0

+   -2.1113   -0.6139   -0.0030 N   0  0  0

+    1.7454    0.5121    0.0002 C   0  0  0

+   -2.6913    0.5505    0.0041 C   0  0  0

+    1.5583   -0.8015    0.0009 N   0  0  0

+    0.1506   -2.6922    0.0011 N   0  0  0

+    3.0406    1.0032    0.0008 N   0  0  0

+   -1.9307    2.5433    0.0000 H   0  0  0

+   -3.7001    0.7021    0.0000 H   0  0  0

+   -0.7932   -3.0794    0.0000 H   0  0  0

+    0.9578   -3.3159    0.0000 H   0  0  0

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+    3.2043    2.0101    0.0000 H   0  0  0

+  1  2  1  0

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+  4 12  1  0

+  8 13  1  0

+ 10 14  1  0

+ 10 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16051-77-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -0.4397   -0.3650   -0.8556 C   0  0  0

+   -1.6816    0.5686   -0.8892 C   0  0  0

+    0.6242    0.5260   -0.1619 C   0  0  0

+   -0.7938   -1.4160    0.0670 O   0  0  0

+   -2.8426   -0.3356   -0.4243 C   0  0  0

+   -1.4771    1.5934    0.0869 O   0  0  0

+   -0.2578    1.3526    0.8062 C   0  0  0

+    1.5165   -0.2971    0.5920 O   0  0  0

+   -2.1817   -1.7124   -0.1949 C   0  0  0

+   -3.3626    0.1552    0.8130 O   0  0  0

+    2.8134   -0.0848    0.0646 N   0  3  0

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+    3.7675   -0.6759    0.5376 O   0  5  0

+    0.3211   -0.8847    0.0000 H   0  0  0

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+   -3.0412   -2.0443    0.0000 H   0  0  0

+   -1.9187   -2.5954    0.0000 H   0  0  0

+   -4.0326    0.7876    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  8 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+  5  9  1  0

+  6  7  1  0

+  1 14  1  0

+  2 15  1  0

+  3 16  1  0

+  5 17  1  0

+  7 18  1  0

+  7 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2835-39-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    1.3742    0.0685   -0.8489 C   0  0  0

+    0.1560    0.6846   -0.2106 C   0  0  0

+    2.4331   -0.1962    0.2233 C   0  0  0

+   -1.0180    0.0344   -0.2391 O   0  0  0

+    0.2360    1.7637    0.3269 O   0  0  0

+    2.0649   -1.4604    1.0025 C   0  0  0

+    3.7971   -0.3869   -0.4431 C   0  0  0

+   -2.1917    0.6280    0.3759 C   0  0  0

+   -3.3696   -0.2967    0.2063 C   0  0  0

+   -3.2223   -1.4366   -0.4223 C   0  0  0

+    0.5901   -0.5318    0.0000 H   0  0  0

+    1.5745   -0.8985    0.0000 H   0  0  0

+    2.6215    0.7732    0.0000 H   0  0  0

+    1.1168   -1.1842    0.0000 H   0  0  0

+    1.7887   -2.4086    0.0000 H   0  0  0

+    3.0130   -1.7365    0.0000 H   0  0  0

+    3.6604   -1.3649    0.0000 H   0  0  0

+    4.7751   -0.5236    0.0000 H   0  0  0

+    3.9338    0.5911    0.0000 H   0  0  0

+   -1.6228    1.4352    0.0000 H   0  0  0

+   -2.9078    1.3080    0.0000 H   0  0  0

+   -4.2836    0.0773    0.0000 H   0  0  0

+   -4.0072   -2.0359    0.0000 H   0  0  0

+   -2.3108   -1.8167    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+  8  9  1  0

+  9 10  2  0

+  1 11  1  0

+  1 12  1  0

+  3 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1551-44-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+    1.0649    0.1977   -0.1307 C   0  0  0

+   -0.2269    0.6133    0.3857 O   0  0  0

+    2.0433    1.3721   -0.0621 C   0  0  0

+    1.6011   -0.9625    0.7103 C   0  0  0

+   -1.3506    0.0487   -0.0839 C   0  0  0

+    3.4045    0.9342   -0.6063 C   0  0  0

+    2.9624   -1.4004    0.1661 C   0  0  0

+   -2.6914    0.4800    0.4521 C   0  0  0

+   -1.2870   -0.8053   -0.9363 O   0  0  0

+    3.9407   -0.2260    0.2347 C   0  0  0

+   -3.7984   -0.3130   -0.2454 C   0  0  0

+   -5.1597    0.1249    0.2987 C   0  0  0

+    0.3764   -0.5802    0.0000 H   0  0  0

+    2.4849    2.3124    0.0000 H   0  0  0

+    1.1669    1.9299    0.0000 H   0  0  0

+    0.5800   -1.1535    0.0000 H   0  0  0

+    1.5355   -1.9992    0.0000 H   0  0  0

+    4.4256    1.1252    0.0000 H   0  0  0

+    3.4701    1.9709    0.0000 H   0  0  0

+    2.5209   -2.3407    0.0000 H   0  0  0

+    3.8388   -1.9582    0.0000 H   0  0  0

+   -2.1717    1.3795    0.0000 H   0  0  0

+   -3.4610    1.1778    0.0000 H   0  0  0

+    4.6323   -1.0012    0.0000 H   0  0  0

+    4.8092    0.3439    0.0000 H   0  0  0

+   -4.3181   -1.2125    0.0000 H   0  0  0

+   -3.0288   -1.0108    0.0000 H   0  0  0

+   -4.8416    1.1138    0.0000 H   0  0  0

+   -6.1486    0.4430    0.0000 H   0  0  0

+   -5.4778   -0.8640    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  2  0

+  6 10  1  0

+  8 11  1  0

+ 11 12  1  0

+  7 10  1  0

+  1 13  1  0

+  3 14  1  0

+  3 15  1  0

+  4 16  1  0

+  4 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95741-57-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -1.7695    0.3551   -0.0015 C   0  0  0

+   -1.1077   -0.8773   -0.0007 C   0  0  0

+   -0.8763    1.4317   -0.0012 C   0  0  0

+   -3.1603    0.4946    0.0030 C   0  0  0

+    0.3380   -0.5731    0.0000 C   0  0  0

+   -1.8988   -2.0131   -0.0012 C   0  0  0

+    0.4802    0.8466    0.0001 C   0  0  0

+   -1.4262    2.7020   -0.0022 C   0  0  0

+   -3.9283   -0.6824    0.0087 C   0  0  0

+   -3.6793    1.8006    0.0009 C   0  0  0

+    1.4566   -1.3809    0.0010 C   0  0  0

+   -3.2878   -1.8909   -0.0026 C   0  0  0

+    1.7367    1.4168    0.0005 C   0  0  0

+   -2.8118    2.8580   -0.0030 C   0  0  0

+    2.7378   -0.8094    0.0006 C   0  0  0

+   -4.1207   -3.1468   -0.0036 C   0  0  0

+    2.8792    0.6026    0.0008 C   0  0  0

+    3.8899   -1.6161    0.0002 C   0  0  0

+    4.1682    1.1652    0.0002 C   0  0  0

+    5.1206   -1.0350   -0.0009 C   0  0  0

+    5.2594    0.3518    0.0008 C   0  0  0

+   -1.4545   -2.9635    0.0000 H   0  0  0

+   -0.8020    3.5453    0.0000 H   0  0  0

+   -4.9764   -0.6348    0.0000 H   0  0  0

+   -4.7160    1.9619    0.0000 H   0  0  0

+    1.3488   -2.4245    0.0000 H   0  0  0

+    1.8379    2.4611    0.0000 H   0  0  0

+   -3.2066    3.8300    0.0000 H   0  0  0

+   -4.9950   -2.5669    0.0000 H   0  0  0

+   -4.7006   -4.0211    0.0000 H   0  0  0

+   -3.2464   -3.7267    0.0000 H   0  0  0

+    3.8010   -2.6615    0.0000 H   0  0  0

+    4.2881    2.2075    0.0000 H   0  0  0

+    5.9777   -1.6401    0.0000 H   0  0  0

+    6.2194    0.7750    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+ 11 15  2  0

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+ 13 17  2  0

+ 15 18  1  0

+ 17 19  1  0

+ 18 20  2  0

+ 19 21  2  0

+  5  7  2  0

+  9 12  2  0

+ 10 14  2  0

+ 15 17  1  0

+ 20 21  1  0

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+  8 23  1  0

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+ 11 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+23452-05-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+    1.0877   -0.3951    0.0279 C   0  0  0

+   -0.3854   -0.3043    0.0313 C   0  0  0

+    1.8353    0.7757    0.2376 C   0  0  0

+    1.7363   -1.6090   -0.1833 C   0  0  0

+   -0.9616    0.9884   -0.0105 C   0  0  0

+   -1.2016   -1.4217    0.0736 C   0  0  0

+    1.2009    1.9579    0.4475 O   0  0  0

+    3.2186    0.7127    0.2317 C   0  0  0

+    3.1136   -1.6584   -0.1846 C   0  0  0

+    0.9347   -2.8647   -0.4103 C   0  0  0

+   -0.0483    2.1385   -0.0508 C   0  0  0

+   -2.3512    1.1332   -0.0117 C   0  0  0

+   -2.5815   -1.2639    0.0733 C   0  0  0

+    3.8554   -0.5007    0.0235 C   0  0  0

+   -0.3974    3.2086   -0.5124 O   0  0  0

+   -3.1513    0.0035    0.0306 C   0  0  0

+   -2.9113    2.3681   -0.0545 O   0  0  0

+   -3.3825   -2.3590    0.1149 O   0  0  0

+    5.2125   -0.5586    0.0184 O   0  0  0

+   -4.7306   -1.8853    0.1033 C   0  0  0

+   -0.7849   -2.3724    0.0000 H   0  0  0

+    3.7757    1.5886    0.0000 H   0  0  0

+    3.5953   -2.5779    0.0000 H   0  0  0

+    0.0597   -2.3062    0.0000 H   0  0  0

+    0.3762   -3.7397    0.0000 H   0  0  0

+    1.8097   -3.4232    0.0000 H   0  0  0

+   -4.1845    0.1039    0.0000 H   0  0  0

+   -3.3401    3.3134    0.0000 H   0  0  0

+    6.2496   -0.6028    0.0000 H   0  0  0

+   -4.3865   -0.9060    0.0000 H   0  0  0

+   -5.7099   -1.5412    0.0000 H   0  0  0

+   -5.0747   -2.8646    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+  8 14  1  0

+ 11 15  2  0

+ 12 16  2  0

+ 12 17  1  0

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+ 14 19  1  0

+ 18 20  1  0

+  7 11  1  0

+  9 14  2  0

+ 13 16  1  0

+  6 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

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+ 16 27  1  0

+ 17 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+ 20 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+29852-26-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.1962    0.5939   -0.1121 C   0  0  0

+   -1.5315    1.0319   -0.0630 C   0  0  0

+    0.8493    1.5140    0.0833 C   0  0  0

+    0.0956   -0.8187   -0.3605 C   0  0  0

+   -2.5871    0.1131   -0.2580 C   0  0  0

+   -1.8067    2.3965    0.1832 C   0  0  0

+    2.2256    1.0252    0.0258 C   0  0  0

+    0.5504    2.8675    0.3273 C   0  0  0

+   -1.0202   -1.7457   -0.5529 C   0  0  0

+    1.4106   -1.2501   -0.4093 C   0  0  0

+   -2.2929   -1.2952   -0.5109 C   0  0  0

+   -3.9028    0.5767   -0.2037 C   0  0  0

+   -0.7355    3.2976    0.3748 C   0  0  0

+   -3.1403    2.8212    0.2299 C   0  0  0

+    2.4713   -0.3487   -0.2226 C   0  0  0

+    3.3053    1.8971    0.2126 C   0  0  0

+   -0.7482   -3.2054   -0.8108 C   0  0  0

+   -4.1610    1.9144    0.0375 C   0  0  0

+    3.8036   -0.8048   -0.2756 C   0  0  0

+    4.5808    1.4201    0.1544 C   0  0  0

+   -0.6768   -4.0898    0.7588 Cl  0  0  0

+    4.8276    0.0712   -0.0893 C   0  0  0

+    1.3267    3.5660    0.0000 H   0  0  0

+    1.6116   -2.2749    0.0000 H   0  0  0

+   -3.0792   -1.9824    0.0000 H   0  0  0

+   -4.6938   -0.1051    0.0000 H   0  0  0

+   -0.9310    4.3234    0.0000 H   0  0  0

+   -3.3570    3.8428    0.0000 H   0  0  0

+    3.1382    2.9279    0.0000 H   0  0  0

+    0.2102   -3.6202    0.0000 H   0  0  0

+    0.0682   -2.5542    0.0000 H   0  0  0

+   -5.1500    2.2497    0.0000 H   0  0  0

+    3.9997   -1.8305    0.0000 H   0  0  0

+    5.3816    2.0904    0.0000 H   0  0  0

+    5.8117   -0.2781    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

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+  5 11  1  0

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+ 19 22  2  0

+  8 13  2  0

+  9 11  2  0

+ 10 15  1  0

+ 14 18  2  0

+ 20 22  1  0

+  8 23  1  0

+ 10 24  1  0

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+ 13 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+20927-95-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+   -0.2412   -0.0266   -0.0027 C   0  0  0

+   -1.6426   -0.4881   -0.0017 C   0  0  0

+   -0.3031    1.3741   -0.0003 C   0  0  0

+    0.9895   -0.6736   -0.0003 C   0  0  0

+   -2.4252    0.6748    0.0012 C   0  0  0

+   -2.2481   -1.7402   -0.0034 C   0  0  0

+   -1.6020    1.7463    0.0020 O   0  0  0

+    0.8790    2.1044   -0.0002 C   0  0  0

+    2.1525    0.0683   -0.0023 C   0  0  0

+   -3.8103    0.5595    0.0032 C   0  0  0

+   -3.6239   -1.8348   -0.0022 C   0  0  0

+    2.0946    1.4525   -0.0024 C   0  0  0

+    3.4650   -0.6160    0.0007 N   0  3  0

+   -4.4003   -0.6868    0.0023 C   0  0  0

+    4.4927    0.0378   -0.0010 O   0  0  0

+    3.5174   -1.8329    0.0049 O   0  5  0

+    1.0330   -1.7119    0.0000 H   0  0  0

+   -1.6660   -2.6011    0.0000 H   0  0  0

+    0.8472    3.1432    0.0000 H   0  0  0

+   -4.4021    1.4138    0.0000 H   0  0  0

+   -4.0794   -2.7689    0.0000 H   0  0  0

+    2.9750    2.0047    0.0000 H   0  0  0

+   -5.4365   -0.7660    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  8 12  1  0

+  9 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 13 16  1  0

+  5  7  1  0

+  9 12  2  0

+ 11 14  1  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3764-01-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+   -2.7132    1.5163    0.0006 Cl  0  0  0

+   -1.1913    0.6811   -0.0018 C   0  0  0

+   -0.0002    1.3911    0.0005 C   0  0  0

+   -1.1523   -0.6433   -0.0002 N   0  0  0

+    1.1914    0.6810   -0.0010 C   0  0  0

+   -0.0001   -1.2853   -0.0014 C   0  0  0

+    2.7133    1.5162    0.0012 Cl  0  0  0

+    1.1524   -0.6432   -0.0045 N   0  0  0

+   -0.0001   -3.0213    0.0013 Cl  0  0  0

+   -0.0003    2.4311    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  4  2  0

+  7  5  1  0

+  8  5  2  0

+  9  6  1  0

+  6  8  1  0

+  3 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84-56-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+   -0.3127   -0.0570   -0.0021 C   0  0  0

+   -1.7489   -0.3757   -0.0014 C   0  0  0

+    0.0957    1.3483   -0.0004 C   0  0  0

+    0.6376   -1.0652    0.0015 C   0  0  0

+   -2.6829    0.6813    0.0009 C   0  0  0

+   -2.1639   -1.6381   -0.0025 N   0  0  0

+    1.4455    1.6830   -0.0006 C   0  0  0

+   -0.9290    2.3912    0.0019 C   0  0  0

+    1.9958   -0.7345    0.0007 C   0  0  0

+   -2.2369    2.0695    0.0021 C   0  0  0

+   -4.0527    0.3716    0.0017 C   0  0  0

+   -3.4429   -1.9428   -0.0015 C   0  0  0

+    2.4082    0.6711   -0.0022 C   0  0  0

+    2.9898   -1.7335    0.0042 C   0  0  0

+   -4.4213   -0.9578    0.0000 C   0  0  0

+    3.7853    0.9734   -0.0019 C   0  0  0

+    4.3004   -1.3748    0.0032 C   0  0  0

+    4.6933   -0.0373   -0.0031 C   0  0  0

+    0.3400   -2.0696    0.0000 H   0  0  0

+    1.7386    2.6887    0.0000 H   0  0  0

+   -0.6430    3.3989    0.0000 H   0  0  0

+   -2.9514    2.8356    0.0000 H   0  0  0

+   -4.7754    1.1299    0.0000 H   0  0  0

+   -3.7298   -2.9503    0.0000 H   0  0  0

+    2.7201   -2.7457    0.0000 H   0  0  0

+   -5.4347   -1.2228    0.0000 H   0  0  0

+    4.1062    1.9705    0.0000 H   0  0  0

+    5.0342   -2.1224    0.0000 H   0  0  0

+    5.7149    0.1945    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  7 13  2  0

+  9 14  1  0

+ 11 15  1  0

+ 13 16  1  0

+ 14 17  2  0

+ 16 18  2  0

+  8 10  2  0

+  9 13  1  0

+ 12 15  2  0

+ 17 18  1  0

+  4 19  1  0

+  7 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+119-75-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.2526    0.5714    1.2417 N   0  0  0

+   -0.9763    0.6996    0.5896 C   0  0  0

+    1.4327    0.4902    0.4983 C   0  0  0

+   -1.5715   -0.4092    0.0016 C   0  0  0

+   -1.6087    1.9356    0.5327 C   0  0  0

+    2.6385    0.2216    1.1335 C   0  0  0

+    1.4021    0.6723   -0.8789 C   0  0  0

+   -0.9047   -1.7292    0.0655 N   0  3  0

+   -2.7865   -0.2788   -0.6422 C   0  0  0

+   -2.8232    2.0588   -0.1126 C   0  0  0

+    3.8032    0.1416    0.3954 C   0  0  0

+    2.5702    0.5909   -1.6105 C   0  0  0

+   -0.8619   -2.4384   -0.9239 O   0  0  0

+   -0.3988   -2.1062    1.1073 O   0  5  0

+   -3.4103    0.9538   -0.7019 C   0  0  0

+    3.7699    0.3285   -0.9741 C   0  0  0

+    0.1736   -0.3417    0.0000 H   0  0  0

+   -1.0916    2.6923    0.0000 H   0  0  0

+    2.5071   -0.6854    0.0000 H   0  0  0

+    0.7234    1.2882    0.0000 H   0  0  0

+   -3.3075   -1.0328    0.0000 H   0  0  0

+   -3.2551    2.8672    0.0000 H   0  0  0

+    4.4852   -0.4706    0.0000 H   0  0  0

+    2.7003    1.4981    0.0000 H   0  0  0

+   -4.3267    0.9629    0.0000 H   0  0  0

+    4.4305    0.9638    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  2  0

+  5  2  1  0

+  6  3  2  0

+  7  3  1  0

+  8  4  1  0

+  9  4  1  0

+ 10  5  2  0

+ 11  6  1  0

+ 12  7  2  0

+ 13  8  2  0

+ 14  8  1  0

+ 15  9  2  0

+ 16 11  2  0

+ 10 15  1  0

+ 12 16  1  0

+  1 17  1  0

+  5 18  1  0

+  6 19  1  0

+  7 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+82789-18-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+   -1.2394    3.5616    0.0194 C   0  0  0

+   -2.2937    3.5848    0.6092 O   0  0  0

+   -0.5915    4.7077   -0.2424 O   0  0  0

+   -0.6487    2.2456   -0.4166 C   0  0  0

+    0.7268    2.0589    0.2407 C   0  0  0

+   -1.5399    1.1515   -0.0127 N   0  0  0

+    1.1738    0.6457   -0.0391 C   0  0  0

+   -1.1342   -0.0562   -0.7457 C   0  0  0

+    0.3314   -0.3127   -0.4911 C   0  0  0

+    2.4788    0.0424    0.0947 C   0  0  0

+   -1.9417   -1.2328   -0.2612 C   0  0  0

+    1.0151   -1.4854   -0.6571 N   0  0  0

+    2.3248   -1.3098   -0.3102 C   0  0  0

+    3.7186    0.5362    0.5130 C   0  0  0

+   -2.7419   -1.9325   -1.1446 C   0  0  0

+   -1.8777   -1.6157    1.0657 C   0  0  0

+    3.4119   -2.1810   -0.3003 C   0  0  0

+    4.7712   -0.3449    0.5123 C   0  0  0

+   -3.4827   -3.0119   -0.7001 C   0  0  0

+   -2.6183   -2.6947    1.5101 C   0  0  0

+    4.6261   -1.6650    0.1180 C   0  0  0

+   -3.4231   -3.3912    0.6276 C   0  0  0

+   -0.1013    5.5748    0.0000 H   0  0  0

+   -0.0524    3.0434    0.0000 H   0  0  0

+    1.7102    2.2169    0.0000 H   0  0  0

+    0.7147    3.0549    0.0000 H   0  0  0

+   -2.5199    1.3296    0.0000 H   0  0  0

+   -2.1207    0.0815    0.0000 H   0  0  0

+    0.5775   -2.3802    0.0000 H   0  0  0

+    3.8763    1.5197    0.0000 H   0  0  0

+   -3.4862   -1.2706    0.0000 H   0  0  0

+   -0.9052   -1.8311    0.0000 H   0  0  0

+    3.2760   -3.1677    0.0000 H   0  0  0

+    5.6954    0.0266    0.0000 H   0  0  0

+   -4.4541   -2.7918    0.0000 H   0  0  0

+   -1.8757   -3.3585    0.0000 H   0  0  0

+    5.4255   -2.2592    0.0000 H   0  0  0

+   -3.7654   -4.3266    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  1  1  0

+  5  4  1  0

+  6  4  1  0

+  7  5  1  0

+  8  6  1  0

+  9  7  2  0

+ 10  7  1  0

+ 11  8  1  0

+ 12  9  1  0

+ 13 10  2  0

+ 14 10  1  0

+ 15 11  2  0

+ 16 11  1  0

+ 17 13  1  0

+ 18 14  2  0

+ 19 15  1  0

+ 20 16  2  0

+ 21 17  2  0

+ 22 19  2  0

+  8  9  1  0

+ 12 13  1  0

+ 18 21  1  0

+ 20 22  1  0

+  3 23  1  0

+  4 24  1  0

+  5 25  1  0

+  5 26  1  0

+  6 27  1  0

+  8 28  1  0

+ 12 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109-78-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.0270   -0.6636    0.0000 C   0  0  0

+   -1.3511   -0.1465    0.0000 C   0  0  0

+    1.0113    0.5078    0.0000 C   0  0  0

+   -2.4147    0.2526    0.0000 N   0  0  0

+    2.3492    0.0057    0.0000 O   0  0  0

+   -0.4679   -1.6324    0.0000 H   0  0  0

+    0.9336   -1.2648    0.0000 H   0  0  0

+    1.5062    1.4766    0.0000 H   0  0  0

+    0.1047    1.1090    0.0000 H   0  0  0

+    3.3677   -0.3765    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  3  0

+  3  5  1  0

+  1  6  1  0

+  1  7  1  0

+  3  8  1  0

+  3  9  1  0

+  5 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+66789-78-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 38                          1 V2000

+    0.3339    1.1561   -0.2156 O   0  0  0

+   -0.5209    0.0461    0.0661 C   0  0  0

+    1.6111    0.6954   -0.1490 C   0  0  0

+   -1.9591    0.4922    0.0079 C   0  0  0

+    2.6739    1.5578   -0.3802 C   0  0  0

+    1.8540   -0.6356    0.1555 C   0  0  0

+   -2.9490   -0.3921    0.2418 N   0  0  0

+   -2.2259    1.6470   -0.2495 O   0  0  0

+    2.3730    3.2258   -0.7557 Cl  0  0  0

+    3.9723    1.0875   -0.3116 C   0  0  0

+    3.1537   -1.1023    0.2232 C   0  0  0

+   -4.3472    0.0416    0.1852 C   0  0  0

+    4.2126   -0.2415   -0.0129 C   0  0  0

+    3.4584   -2.7682    0.6050 Cl  0  0  0

+   -5.2266   -1.1290   -0.2588 C   0  0  0

+   -4.7839    0.5085    1.5499 C   0  0  0

+    5.8437   -0.8297    0.0727 Cl  0  0  0

+   -5.0225   -1.3817   -1.7540 C   0  0  0

+   -5.6280    1.3667    1.6532 O   0  0  0

+   -4.2350   -0.0291    2.6506 O   0  0  0

+   -4.6678   -2.8530   -1.9788 C   0  0  0

+   -6.3108   -1.0467   -2.5083 C   0  0  0

+   -0.9382   -0.8901    0.0000 H   0  0  0

+    0.3594   -0.4789    0.0000 H   0  0  0

+    1.0722   -1.2985    0.0000 H   0  0  0

+   -2.7312   -1.3937    0.0000 H   0  0  0

+    4.7555    1.7487    0.0000 H   0  0  0

+   -3.8029    0.9101    0.0000 H   0  0  0

+   -5.9927   -0.4480    0.0000 H   0  0  0

+   -5.9683   -1.8365    0.0000 H   0  0  0

+   -4.1031   -0.9285    0.0000 H   0  0  0

+   -3.5027   -0.7463    0.0000 H   0  0  0

+   -5.6642   -3.0932    0.0000 H   0  0  0

+   -4.4276   -3.8494    0.0000 H   0  0  0

+   -3.6714   -2.6128    0.0000 H   0  0  0

+   -6.0528   -0.0547    0.0000 H   0  0  0

+   -7.3028   -0.7887    0.0000 H   0  0  0

+   -6.5688   -2.0387    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  1  0

+  8  4  2  0

+  9  5  1  0

+ 10  5  1  0

+ 11  6  2  0

+ 12  7  1  0

+ 13 10  2  0

+ 14 11  1  0

+ 15 12  1  0

+ 16 12  1  0

+ 17 13  1  0

+ 18 15  1  0

+ 19 16  2  0

+ 20 16  1  0

+ 21 18  1  0

+ 22 18  1  0

+ 11 13  1  0

+  2 23  1  0

+  2 24  1  0

+  6 25  1  0

+  7 26  1  0

+ 10 27  1  0

+ 12 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 18 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 21 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+771-97-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -2.9278    1.3940   -0.0019 N   0  0  0

+   -1.7126    0.7032   -0.0023 C   0  0  0

+   -0.5397    1.4015    0.0001 C   0  0  0

+   -1.7127   -0.7032    0.0006 C   0  0  0

+    0.6836    0.7089   -0.0003 C   0  0  0

+   -2.9278   -1.3940    0.0039 N   0  0  0

+   -0.5397   -1.4015    0.0007 C   0  0  0

+    0.6835   -0.7088   -0.0032 C   0  0  0

+    1.9085    1.3974    0.0027 C   0  0  0

+    1.9085   -1.3974   -0.0031 C   0  0  0

+    3.0758    0.6966    0.0026 C   0  0  0

+    3.0757   -0.6967   -0.0002 C   0  0  0

+   -2.9348    2.4423    0.0000 H   0  0  0

+   -3.8322    0.8638    0.0000 H   0  0  0

+   -0.5511    2.4498    0.0000 H   0  0  0

+   -3.8322   -0.8638    0.0000 H   0  0  0

+   -2.9348   -2.4423    0.0000 H   0  0  0

+   -0.5511   -2.4498    0.0000 H   0  0  0

+    1.9235    2.4457    0.0000 H   0  0  0

+    1.9235   -2.4457    0.0000 H   0  0  0

+    3.9882    1.2130    0.0000 H   0  0  0

+    3.9880   -1.2132    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  4  1  0

+  7  4  2  0

+  8  5  2  0

+  9  5  1  0

+ 10  8  1  0

+ 11  9  2  0

+ 12 10  2  0

+  7  8  1  0

+ 11 12  1  0

+  1 13  1  0

+  1 14  1  0

+  3 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+133-32-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -1.7003   -0.0908   -0.3140 C   0  0  0

+   -2.7589    0.5678    0.3374 C   0  0  0

+   -0.6623    0.9213   -0.5243 C   0  0  0

+   -1.8084   -1.4486   -0.6213 C   0  0  0

+   -2.3794    1.8808    0.5040 N   0  0  0

+   -3.9038   -0.1481    0.6724 C   0  0  0

+   -1.1280    2.0727   -0.0152 C   0  0  0

+    0.6749    0.7097   -1.1863 C   0  0  0

+   -2.9436   -2.1313   -0.2871 C   0  0  0

+   -3.9876   -1.4880    0.3639 C   0  0  0

+    1.7082    0.3083   -0.1317 C   0  0  0

+    3.0658    0.0935   -0.8038 C   0  0  0

+    4.0835   -0.3019    0.2349 C   0  0  0

+    5.3533   -0.5432   -0.1274 O   0  0  0

+    3.7565   -0.4017    1.3938 O   0  0  0

+   -0.9740   -1.9653    0.0000 H   0  0  0

+   -3.0271    2.6181    0.0000 H   0  0  0

+   -4.7470    0.3542    0.0000 H   0  0  0

+   -0.6428    2.9258    0.0000 H   0  0  0

+    1.3944    1.3772    0.0000 H   0  0  0

+    0.3891    1.6486    0.0000 H   0  0  0

+   -2.9489   -3.1127    0.0000 H   0  0  0

+   -4.8590   -1.9395    0.0000 H   0  0  0

+    0.9887   -0.3592    0.0000 H   0  0  0

+    1.9940   -0.6306    0.0000 H   0  0  0

+    3.7854    0.7609    0.0000 H   0  0  0

+    2.7800    1.0324    0.0000 H   0  0  0

+    6.3175   -0.7264    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  6 10  2  0

+  8 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+ 13 15  2  0

+  5  7  1  0

+  9 10  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+635-27-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+    1.2184    0.7308    0.0024 C   0  0  0

+    0.1685   -0.2204    0.0019 C   0  0  0

+    0.9001    2.1002    0.0016 C   0  0  0

+    2.4900    0.3181   -0.0018 N   0  0  0

+   -1.1665    0.2189    0.0001 C   0  0  0

+    0.4890   -1.5907    0.0027 C   0  0  0

+   -0.4035    2.4911    0.0003 C   0  0  0

+    2.7923   -0.9575   -0.0065 C   0  0  0

+   -1.4351    1.5549   -0.0011 C   0  0  0

+   -2.4651   -0.9331   -0.0011 Cl  0  0  0

+    1.8085   -1.9440    0.0040 C   0  0  0

+    1.6618    2.8154    0.0000 H   0  0  0

+   -0.2615   -2.3177    0.0000 H   0  0  0

+   -0.6344    3.5101    0.0000 H   0  0  0

+    3.7977   -1.2419    0.0000 H   0  0  0

+   -2.4277    1.8813    0.0000 H   0  0  0

+    2.0797   -2.9530    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7  9  1  0

+  8 11  1  0

+  3 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+152-20-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+   -0.3146    0.1498    0.1428 P   0  0  0

+   -1.4393    0.3942   -0.9829 O   0  0  0

+   -0.5593   -1.2784    0.8447 O   0  0  0

+    1.6042    0.1748   -0.7582 S   0  0  0

+   -0.3953    1.2204    1.1615 O   0  0  0

+   -2.6691    0.6291   -0.2940 C   0  0  0

+   -0.2562   -2.2761   -0.1323 C   0  0  0

+    2.6435    0.3461    0.7187 C   0  0  0

+   -2.5071    1.4770    0.0000 H   0  0  0

+   -3.5170    0.7911    0.0000 H   0  0  0

+   -2.8311   -0.2188    0.0000 H   0  0  0

+   -1.0821   -2.5270    0.0000 H   0  0  0

+   -0.0053   -3.1020    0.0000 H   0  0  0

+    0.5697   -2.0252    0.0000 H   0  0  0

+    2.7839   -0.5056    0.0000 H   0  0  0

+    3.4952    0.4865    0.0000 H   0  0  0

+    2.5031    1.1978    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  8 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3648-20-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 84 84                          1 V2000

+    0.7174    3.7947   -0.1027 C   0  0  0

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+ 34 84  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+31431-39-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 37                          1 V2000

+   -0.7181   -0.6033    0.1747 C   0  0  0

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+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17241-59-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.6716    0.4612    0.2431 C   0  0  0

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+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+96-23-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.0000    0.1057   -0.1120 C   0  0  0

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+   -2.7214   -0.0253   -0.1996 Cl  0  0  0

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+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+74014-51-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+127129                          1 V2000

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+ 58127  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7226-23-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.0000   -0.6766    0.0078 C   0  0  0

+   -1.1766   -0.0353    0.0669 N   0  0  0

+    1.1766   -0.0351    0.0666 N   0  0  0

+    0.0001   -1.8878   -0.0984 O   0  0  0

+   -1.2442    1.4196    0.2132 C   0  0  0

+   -2.4193   -0.8066   -0.0172 C   0  0  0

+    1.2441    1.4198    0.2129 C   0  0  0

+    2.4194   -0.8064   -0.0168 C   0  0  0

+   -0.0002    2.0474   -0.4244 C   0  0  0

+   -1.5800    2.4094    0.0000 H   0  0  0

+   -2.2712    1.2255    0.0000 H   0  0  0

+   -2.9705    0.0815    0.0000 H   0  0  0

+   -3.3074   -1.3578    0.0000 H   0  0  0

+   -1.8681   -1.6947    0.0000 H   0  0  0

+    2.2712    1.2259    0.0000 H   0  0  0

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+    1.8682   -1.6945    0.0000 H   0  0  0

+    3.3075   -1.3576    0.0000 H   0  0  0

+    2.9706    0.0817    0.0000 H   0  0  0

+    0.6564    2.8606    0.0000 H   0  0  0

+   -0.6570    2.8605    0.0000 H   0  0  0

+  1  2  1  0

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+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+52-86-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 51                          1 V2000

+    4.4836    0.3317    0.2086 C   0  0  0

+    3.0686    0.8352    0.3325 C   0  0  0

+    5.2887    0.2498    1.3297 C   0  0  0

+    4.9742   -0.0536   -1.0248 C   0  0  0

+    2.6538    1.5252   -0.9707 C   0  0  0

+    2.1257   -0.3437    0.5927 C   0  0  0

+    2.9848    1.7654    1.4141 O   0  0  0

+    6.5862   -0.2122    1.2167 C   0  0  0

+    6.2719   -0.5160   -1.1391 C   0  0  0

+    1.1818    1.9317   -0.8782 C   0  0  0

+    0.6812    0.1604    0.6035 C   0  0  0

+    7.0796   -0.5931   -0.0187 C   0  0  0

+    0.3475    0.7381   -0.7028 N   0  0  0

+    8.7094   -1.1737   -0.1614 Cl  0  0  0

+   -1.0429    1.2040   -0.6155 C   0  0  0

+   -1.9726    0.0030   -0.4308 C   0  0  0

+   -3.4207    0.4883   -0.3399 C   0  0  0

+   -4.3364   -0.6947   -0.1580 C   0  0  0

+   -5.7877   -0.4901   -0.0433 C   0  0  0

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+   -7.9998   -1.3876    0.2329 C   0  0  0

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+ 21 46  1  0

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+ 23 48  1  0

+ 24 49  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+92-67-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.3074   -0.0002   -0.0020 C   0  0  0

+   -1.1761    0.0002   -0.0021 C   0  0  0

+    1.0058    1.1351   -0.4108 C   0  0  0

+    1.0049   -1.1337    0.4121 C   0  0  0

+   -1.8757   -1.1327   -0.4129 C   0  0  0

+   -1.8753    1.1318    0.4142 C   0  0  0

+    2.3841    1.1328   -0.4095 C   0  0  0

+    2.3837   -1.1318    0.4119 C   0  0  0

+   -3.2560   -1.1269   -0.4105 C   0  0  0

+   -3.2551    1.1265    0.4125 C   0  0  0

+    3.0780   -0.0007   -0.0010 C   0  0  0

+   -3.9446    0.0006   -0.0014 C   0  0  0

+    4.4737   -0.0009   -0.0005 N   0  0  0

+    0.5191    2.0077    0.0000 H   0  0  0

+    0.5181   -2.0062    0.0000 H   0  0  0

+   -1.3908   -2.0063    0.0000 H   0  0  0

+   -1.3904    2.0054    0.0000 H   0  0  0

+    2.8732    2.0040    0.0000 H   0  0  0

+    2.8722   -2.0034    0.0000 H   0  0  0

+   -3.7467   -1.9973    0.0000 H   0  0  0

+   -3.7451    1.9973    0.0000 H   0  0  0

+   -4.9438    0.0012    0.0000 H   0  0  0

+    4.9732   -0.8663    0.0000 H   0  0  0

+    4.9734    0.8643    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+874-42-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -2.5569   -0.8698   -0.0014 C   0  0  0

+   -2.9940   -2.0010   -0.0021 O   0  0  0

+   -1.1046   -0.6430   -0.0013 C   0  0  0

+   -0.5960    0.6617   -0.0005 C   0  0  0

+   -0.2229   -1.7300    0.0038 C   0  0  0

+   -1.6792    2.0183    0.0010 Cl  0  0  0

+    0.7690    0.8657   -0.0004 C   0  0  0

+    1.1368   -1.5099    0.0039 C   0  0  0

+    1.6338   -0.2157   -0.0011 C   0  0  0

+    3.3492    0.0506   -0.0010 Cl  0  0  0

+   -3.2126   -0.0564    0.0000 H   0  0  0

+   -0.5952   -2.7061    0.0000 H   0  0  0

+    1.1506    1.8382    0.0000 H   0  0  0

+    1.7956   -2.3207    0.0000 H   0  0  0

+  2  1  2  0

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+ 10  9  1  0

+  8  9  1  0

+  1 11  1  0

+  5 12  1  0

+  7 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+117823-31-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+   -0.0138   -0.4721    0.0604 C   0  0  0

+   -1.3247   -0.1643   -0.0012 C   0  0  0

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+   -1.7487    1.2488   -0.0863 C   0  0  0

+   -2.5150   -1.4278    0.0195 Cl  0  0  0

+    2.0444    0.7144    1.3601 Cl  0  0  0

+    2.0619    0.2081   -1.5403 Cl  0  0  0

+    1.5830   -2.1326    0.3660 O   0  0  0

+   -1.9145    1.9714    1.0388 O   0  0  0

+   -1.9476    1.7588   -1.1702 O   0  0  0

+    0.6010    1.4681    0.0000 H   0  0  0

+   -0.2532   -2.5548    0.0000 H   0  0  0

+   -2.1290    2.9064    0.0000 H   0  0  0

+  1  2  2  0

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+  5 10  1  0

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+  3 12  1  0

+  4 13  1  0

+ 10 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7496-02-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+    0.7960    0.1223   -0.0034 C   0  0  0

+    0.3098   -1.1987    0.0151 C   0  0  0

+    2.2444    0.3335   -0.0179 C   0  0  0

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+    4.1508    1.7721   -0.0509 C   0  0  0

+   -2.3394    2.1913   -0.0170 N   0  3  0

+   -3.3817   -0.4748    0.0369 C   0  0  0

+   -3.0461   -2.8474    0.0591 C   0  0  0

+    4.9933    0.6651   -0.0451 C   0  0  0

+   -3.2759    2.2332   -0.7946 O   0  0  0

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+  1  2  1  0

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+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  2  0

+ 11 17  1  0

+ 13 18  2  0

+ 15 19  2  0

+ 15 20  1  0

+ 16 21  1  0

+  7 12  2  0

+  9 10  1  0

+ 14 18  1  0

+ 17 21  2  0

+  4 22  1  0

+  6 23  1  0

+  8 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 21 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+732-11-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -3.4372    0.7234    0.0793 C   0  0  0

+   -3.4481   -0.6709   -0.1263 C   0  0  0

+   -2.0378    1.1519   -0.1280 C   0  0  0

+   -4.6135    1.3819    0.4001 C   0  0  0

+   -2.0550   -1.0427   -0.4516 C   0  0  0

+   -4.6342   -1.3765   -0.0020 C   0  0  0

+   -1.2988    0.0698   -0.4324 N   0  0  0

+   -1.6245    2.2904   -0.0392 O   0  0  0

+   -5.7933    0.6637    0.5166 C   0  0  0

+   -1.6591   -2.1647   -0.6948 O   0  0  0

+   -5.8023   -0.7051    0.3239 C   0  0  0

+    0.1398    0.0991   -0.7075 C   0  0  0

+    1.0563   -0.1356    0.8402 S   0  0  0

+    3.0439   -0.0434    0.1086 P   0  0  0

+    4.0620    0.1390    1.3425 O   0  0  0

+    3.3906   -1.4056   -0.6763 O   0  0  0

+    3.2115    1.4034   -1.0540 S   0  0  0

+    5.3446    0.4249    0.7809 C   0  0  0

+    3.0561   -2.4838    0.1999 C   0  0  0

+   -4.6321    2.4006    0.0000 H   0  0  0

+   -4.6266   -2.3953    0.0000 H   0  0  0

+   -6.6799    1.1658    0.0000 H   0  0  0

+   -6.6858   -1.2125    0.0000 H   0  0  0

+    0.7836    0.8888    0.0000 H   0  0  0

+   -0.3067    1.0149    0.0000 H   0  0  0

+    5.5663   -0.5695    0.0000 H   0  0  0

+    6.3390    0.6466    0.0000 H   0  0  0

+    5.1229    1.4193    0.0000 H   0  0  0

+    2.0830   -2.1819    0.0000 H   0  0  0

+    2.7542   -3.4569    0.0000 H   0  0  0

+    4.0292   -2.7857    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 14 16  1  0

+ 14 17  2  0

+ 15 18  1  0

+ 16 19  1  0

+  5  7  1  0

+  9 11  1  0

+  4 20  1  0

+  6 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 18 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+ 19 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106807-80-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+    0.3963   -0.4797   -0.0014 N   0  0  0

+   -0.8016    0.1380   -0.0005 C   0  0  0

+    1.5302    0.2488   -0.0006 C   0  0  0

+    0.4636   -1.8941    0.0025 O   0  0  0

+   -1.9354   -0.5905   -0.0013 N   0  0  0

+   -0.8593    1.3520    0.0012 O   0  0  0

+    2.8696   -0.4418   -0.0017 C   0  0  0

+    1.4726    1.4598    0.0010 O   0  0  0

+   -3.2375    0.0809   -0.0003 C   0  0  0

+    0.5116   -2.9038    0.0000 H   0  0  0

+   -1.8874   -1.6002    0.0000 H   0  0  0

+    2.4064   -1.3402    0.0000 H   0  0  0

+    3.7680   -0.9050    0.0000 H   0  0  0

+    3.3328    0.4566    0.0000 H   0  0  0

+   -2.7742    0.9793    0.0000 H   0  0  0

+   -4.1359    0.5442    0.0000 H   0  0  0

+   -3.7008   -0.8175    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+  5  9  1  0

+  4 10  1  0

+  5 11  1  0

+  7 12  1  0

+  7 13  1  0

+  7 14  1  0

+  9 15  1  0

+  9 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+65734-38-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.1411   -0.7003    0.2550 C   0  0  0

+    0.7713   -1.6690   -0.1440 C   0  0  0

+    0.3064    0.5639    0.6163 C   0  0  0

+   -1.5060   -0.9953    0.2872 N   0  0  0

+    2.1194   -1.3723   -0.1801 C   0  0  0

+    1.6563    0.8541    0.5778 C   0  0  0

+   -2.4248   -0.0173    0.6898 N   0  0  0

+    2.5616   -0.1123    0.1803 C   0  0  0

+   -3.3939    0.3857   -0.1558 C   0  0  0

+    4.0337    0.2077    0.1400 C   0  0  0

+   -4.3821    1.4377    0.2773 C   0  0  0

+   -3.4705   -0.0983   -1.2651 O   0  0  0

+    4.2615    1.2888   -0.7664 O   0  0  0

+    0.4747   -2.6301    0.0000 H   0  0  0

+   -0.3577    1.3193    0.0000 H   0  0  0

+   -1.8050   -1.9556    0.0000 H   0  0  0

+    2.7863   -2.1252    0.0000 H   0  0  0

+    1.9565    1.8140    0.0000 H   0  0  0

+   -1.8525    0.8098    0.0000 H   0  0  0

+    4.1075   -0.7954    0.0000 H   0  0  0

+    5.0372    0.1403    0.0000 H   0  0  0

+   -3.6490    2.1263    0.0000 H   0  0  0

+   -5.0707    2.1708    0.0000 H   0  0  0

+   -5.1152    0.7491    0.0000 H   0  0  0

+    4.4689    2.2730    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+  9 12  2  0

+ 10 13  1  0

+  6  8  2  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+638-03-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+   -3.1702   -0.9911   -0.1654 C   0  0  0

+   -4.1157   -0.0337   -0.4756 C   0  0  0

+   -1.9845   -0.6186    0.4554 C   0  0  0

+   -3.8833    1.2948   -0.1691 C   0  0  0

+   -5.4019   -0.4367   -1.1495 C   0  0  0

+   -1.7543    0.7164    0.7619 C   0  0  0

+   -1.0262   -1.5845    0.7711 N   0  0  0

+   -2.7043    1.6690    0.4488 C   0  0  0

+    8.2025    0.0840   -0.2053 Cl  0  0  0

+   -3.4138   -1.9713    0.0000 H   0  0  0

+   -4.6438    1.9595    0.0000 H   0  0  0

+   -5.7039    0.5271    0.0000 H   0  0  0

+   -6.3657   -0.7387    0.0000 H   0  0  0

+   -5.0999   -1.4005    0.0000 H   0  0  0

+   -0.7914    1.0213    0.0000 H   0  0  0

+   -1.2915   -2.5591    0.0000 H   0  0  0

+   -0.0496   -1.3269    0.0000 H   0  0  0

+   -2.4645    2.6502    0.0000 H   0  0  0

+    9.2125    0.0840    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+148-79-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 23                          1 V2000

+   -0.0951    0.0237   -0.0024 C   0  0  0

+   -1.5717    0.0314   -0.0022 C   0  0  0

+    0.6987    1.1396   -0.0017 N   0  0  0

+    0.6540   -1.0532    0.0023 N   0  0  0

+   -2.2873   -1.1398   -0.0030 C   0  0  0

+   -2.2510    1.1700    0.0044 N   0  0  0

+    2.0117    0.7071   -0.0022 C   0  0  0

+    1.9626   -0.6979    0.0005 C   0  0  0

+   -3.9573   -0.5044   -0.0015 S   0  0  0

+   -3.5602    1.1855    0.0051 C   0  0  0

+    3.2388    1.3550   -0.0016 C   0  0  0

+    3.1557   -1.4272    0.0042 C   0  0  0

+    4.4028    0.6148   -0.0020 C   0  0  0

+    4.3544   -0.7718    0.0016 C   0  0  0

+    0.3757    2.1236    0.0000 H   0  0  0

+   -1.9523   -2.1198    0.0000 H   0  0  0

+   -4.1985    2.0011    0.0000 H   0  0  0

+    3.2805    2.3898    0.0000 H   0  0  0

+    3.1307   -2.4626    0.0000 H   0  0  0

+    5.3192    1.0974    0.0000 H   0  0  0

+    5.2359   -1.3155    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

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+ 11 13  2  0

+ 12 14  2  0

+  7  8  2  0

+  9 10  1  0

+ 13 14  1  0

+  3 15  1  0

+  5 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 13 20  1  0

+ 14 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+464-43-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    0.1306    0.7762   -0.2466 C   0  0  1

+   -1.1642    0.0504    0.2628 C   0  0  0

+    1.1896    0.2123    0.7488 C   0  0  1

+    0.3996   -0.0047   -1.5687 C   0  0  0

+    0.0551    2.3005   -0.3538 C   0  0  0

+   -0.5783   -1.4040    0.1992 C   0  0  2

+   -1.5270    0.4605    1.6914 C   0  0  0

+   -2.3411    0.2369   -0.6968 C   0  0  0

+    0.7205   -1.2306    1.0438 C   0  0  0

+    2.4690    0.1765    0.1132 O   0  0  0

+   -0.0696   -1.4476   -1.2737 C   0  0  0

+    1.4380    1.1513    0.0000 H   0  0  0

+    1.1887   -0.5711    0.0000 H   0  0  0

+    1.1787    0.5753    0.0000 H   0  0  0

+    1.0252    2.3486    0.0000 H   0  0  0

+    0.0070    3.2706    0.0000 H   0  0  0

+   -0.9150    2.2524    0.0000 H   0  0  0

+   -1.1558   -2.1850    0.0000 H   0  0  0

+   -0.7995    1.1041    0.0000 H   0  0  0

+   -2.1706    1.1880    0.0000 H   0  0  0

+   -2.2545   -0.1831    0.0000 H   0  0  0

+   -2.1891    1.1963    0.0000 H   0  0  0

+   -3.3005    0.3889    0.0000 H   0  0  0

+   -2.4931   -0.7225    0.0000 H   0  0  0

+    0.7047   -2.2018    0.0000 H   0  0  0

+    1.6786   -1.3904    0.0000 H   0  0  0

+    3.4400    0.1493    0.0000 H   0  0  0

+   -0.2261   -2.4062    0.0000 H   0  0  0

+    0.8743   -1.6767    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  6  9  1  0

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+  3 12  1  0

+  4 13  1  0

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+  5 15  1  0

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+  7 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  8 24  1  0

+  9 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1774-66-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    3.2950    1.0117   -0.0035 C   0  0  0

+    1.9117    0.5392   -0.0036 C   0  0  0

+    3.5302    2.2061    0.0006 O   0  0  0

+    4.4090    0.0386   -0.0022 C   0  0  0

+    0.8942    1.4281    0.0008 C   0  0  0

+    5.7311    0.4864   -0.0020 C   0  0  0

+    4.1427   -1.3321    0.0048 C   0  0  0

+   -0.4975    0.9527    0.0006 C   0  0  0

+    6.7654   -0.4266   -0.0003 C   0  0  0

+    5.1860   -2.2341    0.0065 C   0  0  0

+   -1.5538    1.8701    0.0052 C   0  0  0

+   -0.7718   -0.4196   -0.0099 C   0  0  0

+    6.4946   -1.7834    0.0013 C   0  0  0

+   -2.8556    1.4169    0.0050 C   0  0  0

+   -2.0784   -0.8574   -0.0099 C   0  0  0

+   -3.1192    0.0571    0.0004 C   0  0  0

+   -4.9087   -0.5542    0.0009 Br  0  0  0

+    1.7109   -0.4802    0.0000 H   0  0  0

+    1.0949    2.4475    0.0000 H   0  0  0

+    5.9358    1.5050    0.0000 H   0  0  0

+    3.1608   -1.6717    0.0000 H   0  0  0

+    7.7499   -0.0945    0.0000 H   0  0  0

+    4.9892   -3.2543    0.0000 H   0  0  0

+   -1.3575    2.8904    0.0000 H   0  0  0

+    0.0077   -1.1065    0.0000 H   0  0  0

+    7.2770   -2.4670    0.0000 H   0  0  0

+   -3.6411    2.0970    0.0000 H   0  0  0

+   -2.2836   -1.8759    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  2  0

+  6  4  2  0

+  7  4  1  0

+  8  5  1  0

+  9  6  1  0

+ 10  7  2  0

+ 11  8  2  0

+ 12  8  1  0

+ 13  9  2  0

+ 14 11  1  0

+ 15 12  2  0

+ 16 14  2  0

+ 17 16  1  0

+ 10 13  1  0

+ 15 16  1  0

+  2 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4016-11-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.3427    0.0598   -0.5648 C   0  0  0

+   -2.6018   -0.6330   -0.0399 C   0  0  0

+   -2.2282    0.6852    0.3662 O   0  0  0

+   -0.1178   -0.4772    0.1782 C   0  0  0

+    1.0582    0.1698   -0.3121 O   0  0  0

+    2.1618   -0.3714    0.4168 C   0  0  0

+    3.4593    0.2827   -0.0622 C   0  0  0

+   -0.8477    0.9364    0.0000 H   0  0  0

+   -3.6083   -0.6164    0.0000 H   0  0  0

+   -2.3593   -1.6100    0.0000 H   0  0  0

+   -0.7120   -1.2898    0.0000 H   0  0  0

+    0.5469   -1.2332    0.0000 H   0  0  0

+    1.5352   -1.1593    0.0000 H   0  0  0

+    2.7971   -1.1523    0.0000 H   0  0  0

+    3.9125   -0.6162    0.0000 H   0  0  0

+    4.3582    0.7359    0.0000 H   0  0  0

+    3.0061    1.1816    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  6  7  1  0

+  2  3  1  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  4 11  1  0

+  4 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+999-55-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.8978   -0.1247   -0.0012 C   0  0  0

+   -0.4098    0.2031   -0.0004 O   0  0  0

+    1.9199    0.9311    0.0002 C   0  0  0

+    1.2312   -1.2934    0.0020 O   0  0  0

+   -1.4198   -0.8401   -0.0018 C   0  0  0

+    3.2108    0.6074   -0.0006 C   0  0  0

+   -2.7899   -0.2127   -0.0005 C   0  0  0

+   -2.9131    1.0915    0.0016 C   0  0  0

+    1.6425    1.9033    0.0000 H   0  0  0

+   -1.9419   -1.7059    0.0000 H   0  0  0

+   -0.6186   -1.4568    0.0000 H   0  0  0

+    3.4882   -0.3649    0.0000 H   0  0  0

+    3.9141    1.3337    0.0000 H   0  0  0

+   -3.6141   -0.7983    0.0000 H   0  0  0

+   -2.0889    1.6771    0.0000 H   0  0  0

+   -3.8324    1.5124    0.0000 H   0  0  0

+  2  1  1  0

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+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+646-14-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+   -0.0687   -0.1361   -0.1248 C   0  0  0

+   -1.2548    0.5669    0.5383 C   0  0  0

+    1.2377    0.4566    0.4070 C   0  0  0

+   -2.5057   -0.0006    0.0290 N   0  3  0

+    2.4239   -0.2463   -0.2561 C   0  0  0

+   -2.7433   -1.1855    0.1812 O   0  0  0

+   -3.3081    0.7124   -0.5465 O   0  5  0

+    3.7303    0.3463    0.2758 C   0  0  0

+    4.9165   -0.3566   -0.3874 C   0  0  0

+   -0.7647   -0.9009    0.0000 H   0  0  0

+    0.5399   -0.9722    0.0000 H   0  0  0

+   -0.5588    1.3317    0.0000 H   0  0  0

+   -1.8634    1.4030    0.0000 H   0  0  0

+    1.9336    1.2215    0.0000 H   0  0  0

+    0.6291    1.2926    0.0000 H   0  0  0

+    1.7279   -1.0112    0.0000 H   0  0  0

+    3.0325   -1.0824    0.0000 H   0  0  0

+    4.4263    1.1112    0.0000 H   0  0  0

+    3.1217    1.1824    0.0000 H   0  0  0

+    4.3893   -1.2462    0.0000 H   0  0  0

+    5.8061   -0.8838    0.0000 H   0  0  0

+    5.4437    0.5330    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  2  0

+  4  7  1  0

+  5  8  1  0

+  8  9  1  0

+  1 10  1  0

+  1 11  1  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  3 15  1  0

+  5 16  1  0

+  5 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+  9 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+33804-48-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 43                          1 V2000

+    3.7851   -0.1913    0.3363 C   0  0  0

+    3.2148   -1.4526    0.1961 C   0  0  0

+    2.9766    0.9387    0.3975 C   0  0  0

+    5.1726   -0.0602    0.4216 N   0  0  0

+    1.8469   -1.5868    0.1175 C   0  0  0

+    1.6074    0.8132    0.3195 C   0  0  0

+    5.8824    0.3102   -0.6626 C   0  0  0

+    5.8568   -0.3252    1.6896 C   0  0  0

+    1.0302   -0.4528    0.1786 C   0  0  0

+    5.9146   -0.5761   -1.8810 C   0  0  0

+    6.4951    1.3569   -0.6577 O   0  0  0

+   -0.3269   -0.5815    0.1005 N   0  0  0

+   -1.0785    0.4654    0.1571 N   0  0  0

+   -2.4350    0.3367    0.0790 C   0  0  0

+   -3.2516    1.4708    0.1402 C   0  0  0

+   -3.0121   -0.9293   -0.0683 C   0  0  0

+   -4.6195    1.3369    0.0606 C   0  0  0

+   -4.3804   -1.0550   -0.1472 C   0  0  0

+   -5.1899    0.0755   -0.0806 C   0  0  0

+   -6.5743   -0.0559   -0.1603 N   0  0  0

+   -7.1768   -1.3829   -0.3089 C   0  0  0

+   -7.4278    1.1331   -0.0955 C   0  0  0

+    3.8197   -2.2964    0.0000 H   0  0  0

+    3.4086    1.8827    0.0000 H   0  0  0

+    1.4194   -2.5329    0.0000 H   0  0  0

+    1.0065    1.6598    0.0000 H   0  0  0

+    5.4818   -1.2933    0.0000 H   0  0  0

+    6.8249   -0.7002    0.0000 H   0  0  0

+    6.2318    0.6429    0.0000 H   0  0  0

+    4.8771   -0.6138    0.0000 H   0  0  0

+    5.9523   -1.6136    0.0000 H   0  0  0

+    6.9521   -0.5384    0.0000 H   0  0  0

+   -2.8239    2.4168    0.0000 H   0  0  0

+   -2.4111   -1.7758    0.0000 H   0  0  0

+   -5.2243    2.1807    0.0000 H   0  0  0

+   -4.8121   -1.9992    0.0000 H   0  0  0

+   -8.1221   -0.9537    0.0000 H   0  0  0

+   -7.6060   -2.3282    0.0000 H   0  0  0

+   -6.2315   -1.8121    0.0000 H   0  0  0

+   -6.5844    1.7385    0.0000 H   0  0  0

+   -8.0332    1.9765    0.0000 H   0  0  0

+   -8.2712    0.5277    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+  7 11  2  0

+  9 12  1  0

+ 12 13  2  0

+ 13 14  1  0

+ 14 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 16 18  2  0

+ 17 19  2  0

+ 19 20  1  0

+ 20 21  1  0

+ 20 22  1  0

+  6  9  2  0

+ 18 19  1  0

+  2 23  1  0

+  3 24  1  0

+  5 25  1  0

+  6 26  1  0

+  8 27  1  0

+  8 28  1  0

+  8 29  1  0

+ 10 30  1  0

+ 10 31  1  0

+ 10 32  1  0

+ 15 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 21 39  1  0

+ 22 40  1  0

+ 22 41  1  0

+ 22 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-75-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 37                          1 V2000

+    0.5813    0.7003    0.0052 C   0  0  0

+    0.1502   -0.8325   -0.8639 S   0  0  0

+    2.0257    1.0837   -0.3230 C   0  0  0

+   -0.3441    1.8050   -0.4356 C   0  0  0

+   -1.6361   -1.3444    0.1566 P   0  0  0

+    2.9511   -0.0210    0.1178 C   0  0  0

+   -0.5450    2.8689    0.3578 O   0  0  0

+   -0.9054    1.7330   -1.5032 O   0  0  0

+   -2.1942   -2.7450   -0.4081 O   0  0  0

+   -1.3333   -1.4833    1.7318 O   0  0  0

+   -2.9107   -0.0126   -0.1159 S   0  0  0

+    4.2749    0.0972   -0.0706 O   0  0  0

+    2.5015   -1.0132    0.6407 O   0  0  0

+   -1.4366    3.9333   -0.0669 C   0  0  0

+   -2.3315   -2.5948   -1.8225 C   0  0  0

+   -2.5441   -1.9269    2.3476 C   0  0  0

+    5.1665   -0.9672    0.3540 C   0  0  0

+   -1.4876    5.0168    1.0121 C   0  0  0

+    6.6109   -0.5838    0.0259 C   0  0  0

+   -0.4368    0.4816    0.0000 H   0  0  0

+    2.9128    1.6292    0.0000 H   0  0  0

+    1.6150    2.0407    0.0000 H   0  0  0

+   -2.4430    4.2008    0.0000 H   0  0  0

+   -1.9956    3.0547    0.0000 H   0  0  0

+   -1.5629   -1.8922    0.0000 H   0  0  0

+   -3.0341   -1.8262    0.0000 H   0  0  0

+   -3.1001   -3.2974    0.0000 H   0  0  0

+   -2.9023   -0.9491    0.0000 H   0  0  0

+   -3.5219   -2.2851    0.0000 H   0  0  0

+   -2.1859   -2.9047    0.0000 H   0  0  0

+    4.2794   -1.5127    0.0000 H   0  0  0

+    5.5772   -1.9242    0.0000 H   0  0  0

+   -0.4474    5.0658    0.0000 H   0  0  0

+   -1.5366    6.0570    0.0000 H   0  0  0

+   -2.5278    4.9678    0.0000 H   0  0  0

+    6.8781   -1.5903    0.0000 H   0  0  0

+    7.6174   -0.3166    0.0000 H   0  0  0

+    6.3437    0.4227    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  6 13  2  0

+  7 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 12 17  1  0

+ 14 18  1  0

+ 17 19  1  0

+  1 20  1  0

+  3 21  1  0

+  3 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 19 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+80-15-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+    0.4072    0.1151   -0.0009 C   0  0  0

+   -1.0819    0.3468    0.0002 C   0  0  0

+    1.2740    1.1916    0.0010 C   0  0  0

+    0.9061   -1.1743    0.0019 C   0  0  0

+   -1.7597   -0.9112   -0.0022 O   0  0  0

+   -1.4745    1.1353    1.2512 C   0  0  0

+   -1.4755    1.1405   -1.2472 C   0  0  0

+    2.6402    0.9790    0.0000 C   0  0  0

+    2.2718   -1.3868    0.0010 C   0  0  0

+   -3.1992   -0.6179   -0.0010 O   0  0  0

+    3.1390   -0.3100   -0.0030 C   0  0  0

+    0.8998    2.1586    0.0000 H   0  0  0

+    0.2557   -1.9819    0.0000 H   0  0  0

+   -0.5463    1.5975    0.0000 H   0  0  0

+   -1.9367    2.0635    0.0000 H   0  0  0

+   -2.4027    0.6731    0.0000 H   0  0  0

+   -0.5465    1.6012    0.0000 H   0  0  0

+   -1.9362    2.0695    0.0000 H   0  0  0

+   -2.4045    0.6798    0.0000 H   0  0  0

+    3.2906    1.7866    0.0000 H   0  0  0

+    2.6460   -2.3538    0.0000 H   0  0  0

+   -4.2152   -0.4109    0.0000 H   0  0  0

+    4.1636   -0.4695    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  8 11  2  0

+  9 11  1  0

+  3 12  1  0

+  4 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+150-60-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    2.6074    0.5811    0.4296 C   0  0  0

+    1.3370    1.2665    0.8627 C   0  0  0

+    3.5430    1.2692   -0.3196 C   0  0  0

+    2.8394   -0.7343    0.7865 C   0  0  0

+    0.0579    1.0233   -0.4004 S   0  0  0

+    4.7084    0.6404   -0.7169 C   0  0  0

+    4.0045   -1.3629    0.3893 C   0  0  0

+   -0.0580   -1.0234   -0.4002 S   0  0  0

+    4.9378   -0.6763   -0.3650 C   0  0  0

+   -1.3369   -1.2663    0.8631 C   0  0  0

+   -2.6073   -0.5810    0.4301 C   0  0  0

+   -3.5431   -1.2693   -0.3188 C   0  0  0

+   -2.8393    0.7345    0.7868 C   0  0  0

+   -4.7086   -0.6405   -0.7161 C   0  0  0

+   -4.0044    1.3630    0.3897 C   0  0  0

+   -4.9379    0.6763   -0.3644 C   0  0  0

+    2.0431    1.9650    0.0000 H   0  0  0

+    0.8749    2.1456    0.0000 H   0  0  0

+    3.4739    2.2600    0.0000 H   0  0  0

+    2.0342   -1.3156    0.0000 H   0  0  0

+    5.5143    1.2209    0.0000 H   0  0  0

+    4.0737   -2.3536    0.0000 H   0  0  0

+    5.8594   -1.0465    0.0000 H   0  0  0

+   -2.0430   -1.9647    0.0000 H   0  0  0

+   -0.8749   -2.1455    0.0000 H   0  0  0

+   -3.4739   -2.2600    0.0000 H   0  0  0

+   -2.0341    1.3159    0.0000 H   0  0  0

+   -5.5145   -1.2210    0.0000 H   0  0  0

+   -4.0736    2.3537    0.0000 H   0  0  0

+   -5.8594    1.0466    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  1  0

+ 10 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  2  0

+ 14 16  2  0

+  7  9  1  0

+ 15 16  1  0

+  2 17  1  0

+  2 18  1  0

+  3 19  1  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4437-51-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.7237   -0.1696    0.1070 C   0  0  0

+   -0.7238    0.1686    0.1079 C   0  0  0

+    1.7144    0.7605   -0.5444 C   0  0  0

+    1.1063   -1.1875    0.6328 O   0  0  0

+   -1.7148   -0.7596   -0.5458 C   0  0  0

+   -1.1056    1.1873    0.6325 O   0  0  0

+    3.1241    0.1823   -0.4058 C   0  0  0

+   -3.1245   -0.1818   -0.4048 C   0  0  0

+    2.2312    1.6389    0.0000 H   0  0  0

+    0.9183    1.3969    0.0000 H   0  0  0

+   -2.2318   -1.6379    0.0000 H   0  0  0

+   -0.9192   -1.3965    0.0000 H   0  0  0

+    2.7373   -0.7606    0.0000 H   0  0  0

+    4.0670   -0.2045    0.0000 H   0  0  0

+    3.5109    1.1252    0.0000 H   0  0  0

+   -2.7380    0.7612    0.0000 H   0  0  0

+   -4.0675    0.2047    0.0000 H   0  0  0

+   -3.5110   -1.1248    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  2  0

+  5  2  1  0

+  6  2  2  0

+  7  3  1  0

+  8  5  1  0

+  3  9  1  0

+  3 10  1  0

+  5 11  1  0

+  5 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-75-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+   -0.0129    0.0000   -0.1019 S   0  0  0

+   -1.8223    0.0000    0.0275 C   0  0  0

+    0.4386    0.0000    1.3516 O   0  0  0

+    0.4775   -1.2434   -0.5841 O   0  0  0

+    0.4775    1.2434   -0.5841 O   0  0  0

+   -1.8223    1.0025    0.0000 H   0  0  0

+   -2.8248    0.0000    0.0000 H   0  0  0

+   -1.8223   -1.0025    0.0000 H   0  0  0

+    1.4411    0.0000    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4332-51-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    2.0518   -0.0023    0.4770 C   0  0  0

+    0.6195   -0.0046    0.9458 C   0  0  0

+    2.7085    1.1957    0.2679 C   0  0  0

+    2.7105   -1.1985    0.2615 C   0  0  0

+   -0.4871    0.0025   -0.4915 S   0  0  0

+    4.0225    1.1979   -0.1623 C   0  0  0

+    4.0241   -1.1964   -0.1684 C   0  0  0

+   -2.0948   -0.0017    0.3488 C   0  0  0

+    4.6792    0.0020   -0.3832 C   0  0  0

+   -3.2149    0.0034   -0.6934 C   0  0  0

+   -4.8128   -0.0007    0.1417 Cl  0  0  0

+    0.1041   -0.8896    0.0000 H   0  0  0

+    1.1306   -0.8921    0.0000 H   0  0  0

+    2.1859    2.0765    0.0000 H   0  0  0

+    2.1902   -2.0806    0.0000 H   0  0  0

+    4.5433    2.0798    0.0000 H   0  0  0

+    4.5472   -2.0769    0.0000 H   0  0  0

+   -2.6088   -0.8876    0.0000 H   0  0  0

+   -1.5825   -0.8885    0.0000 H   0  0  0

+    5.7034    0.0030    0.0000 H   0  0  0

+   -2.7009    0.8892    0.0000 H   0  0  0

+   -3.7272    0.8903    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  1  0

+ 10 11  1  0

+  7  9  1  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2051-10-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.5265    0.2214    0.0853 C   0  0  0

+   -0.2636   -0.9344   -0.0121 C   0  0  0

+    1.9780    0.0995    0.0335 C   0  0  0

+   -0.1234    1.5323    0.2315 C   0  0  0

+   -1.7391   -0.8346    0.0410 C   0  0  0

+    0.3505   -2.1831   -0.1607 C   0  0  0

+    2.5466   -1.1912   -0.1199 C   0  0  0

+    2.8155    1.2156    0.1320 C   0  0  0

+   -1.5433    1.6288   -0.2666 C   0  0  0

+    0.4502    2.4824    0.7253 O   0  0  0

+   -2.3751    0.4162   -0.0814 C   0  0  0

+   -2.5134   -1.9771    0.2135 C   0  0  0

+    1.7042   -2.3122   -0.2137 C   0  0  0

+    3.9447   -1.3218   -0.1737 C   0  0  0

+    4.1686    1.0518    0.0777 C   0  0  0

+   -1.9781    2.6384   -0.7809 O   0  0  0

+   -3.7631    0.5025   -0.0338 C   0  0  0

+   -3.8931   -1.8759    0.2602 C   0  0  0

+    4.7300   -0.2134   -0.0754 C   0  0  0

+   -4.5150   -0.6464    0.1368 C   0  0  0

+   -0.2426   -3.0419    0.0000 H   0  0  0

+    2.4059    2.1755    0.0000 H   0  0  0

+   -2.0585   -2.9164    0.0000 H   0  0  0

+    2.1256   -3.2670    0.0000 H   0  0  0

+    4.3804   -2.2702    0.0000 H   0  0  0

+    4.7892    1.8909    0.0000 H   0  0  0

+   -4.2307    1.4355    0.0000 H   0  0  0

+   -4.4719   -2.7444    0.0000 H   0  0  0

+    5.7685   -0.3170    0.0000 H   0  0  0

+   -5.5570   -0.5884    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

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+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

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+  7 14  1  0

+  8 15  2  0

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+ 14 25  1  0

+ 15 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+38915-58-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 52                          1 V2000

+   -5.6770    0.0899    0.4473 C   0  0  0

+   -6.6366    0.8067   -0.3072 C   0  0  0

+   -4.5566    0.7713    0.9577 C   0  0  0

+   -5.8384   -1.2926    0.6940 C   0  0  0

+   -7.8043    0.0841   -0.8360 C   0  0  0

+   -6.4947    2.1042   -0.5377 N   0  0  0

+   -4.4441    2.1506    0.6892 C   0  0  0

+   -3.5979    0.1099    1.6986 N   0  0  0

+   -6.9043   -1.9726    0.2232 C   0  0  0

+   -7.9230   -1.2967   -0.5707 C   0  0  0

+   -8.7348    0.7091   -1.5500 N   0  0  0

+   -5.4512    2.7939   -0.0757 C   0  0  0

+   -3.3525    2.8944    1.1666 C   0  0  0

+   -2.5876   -0.3723    0.7474 C   0  0  0

+   -9.0343   -1.9923   -1.0719 C   0  0  0

+   -9.7792    0.0667   -2.0233 C   0  0  0

+   -5.3300    4.1724   -0.3384 C   0  0  0

+   -3.2711    4.2248    0.8907 C   0  0  0

+   -1.4886   -1.1192    1.5057 C   0  0  0

+   -9.9590   -1.2932   -1.8009 C   0  0  0

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+   -0.4363   -1.6214    0.5150 C   0  0  0

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+    2.7241   -3.5506    0.9331 C   0  0  0

+    3.9175   -4.1067   -0.2988 Cl  0  0  0

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+   22.9332    1.5620   -0.6427 Cl  0  0  0

+   -5.0275   -1.8005    0.0000 H   0  0  0

+   -4.0772   -0.7183    0.0000 H   0  0  0

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+   -2.5206    2.4215    0.0000 H   0  0  0

+   -1.7483    0.0871    0.0000 H   0  0  0

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+   -9.0764   -2.9482    0.0000 H   0  0  0

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+   -2.4175    4.6572    0.0000 H   0  0  0

+   -2.3279   -1.5786    0.0000 H   0  0  0

+   -1.4620   -2.0757    0.0000 H   0  0  0

+  -10.8418   -1.6623    0.0000 H   0  0  0

+   -4.2591    5.8177    0.0000 H   0  0  0

+    0.4030   -1.1620    0.0000 H   0  0  0

+   -0.4629   -0.6649    0.0000 H   0  0  0

+    0.1464   -3.1705    0.0000 H   0  0  0

+    2.4271   -2.3259    0.0000 H   0  0  0

+    1.5567   -1.8354    0.0000 H   0  0  0

+    1.8882   -4.0163    0.0000 H   0  0  0

+    2.7587   -4.5068    0.0000 H   0  0  0

+   15.3227    0.4120    0.0000 H   0  0  0

+   23.8901    1.5620    0.0000 H   0  0  0

+  1  2  2  0

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+ 25 48  1  0

+ 25 49  1  0

+ 27 50  1  0

+ 28 51  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10453-89-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+    0.8714    0.0630   -0.8209 C   0  0  0

+   -0.2900   -0.2368    0.1291 C   0  0  0

+    0.4038    1.1261    0.1751 C   0  0  0

+    2.1256   -0.5929   -0.3035 C   0  0  0

+   -1.5937   -0.1119   -0.6163 C   0  0  0

+    1.3089    1.4181    1.3736 C   0  0  0

+   -0.3616    2.3281   -0.3821 C   0  0  0

+    2.0809   -1.8493    0.1670 O   0  0  0

+    3.1715    0.0121   -0.3122 O   0  0  0

+   -2.7215   -0.4035   -0.0170 C   0  0  0

+   -4.0252   -0.2786   -0.7624 C   0  0  0

+   -2.7150   -0.8639    1.4180 C   0  0  0

+    1.5468    0.6943    0.0000 H   0  0  0

+   -0.2174   -1.1585    0.0000 H   0  0  0

+   -1.6664    0.8098    0.0000 H   0  0  0

+    1.5928    0.5382    0.0000 H   0  0  0

+    2.1888    1.7020    0.0000 H   0  0  0

+    1.0250    2.2980    0.0000 H   0  0  0

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+   -1.1415    1.8315    0.0000 H   0  0  0

+    2.0480   -2.7733    0.0000 H   0  0  0

+   -3.9370    0.6417    0.0000 H   0  0  0

+   -4.9455   -0.1904    0.0000 H   0  0  0

+   -4.1134   -1.1989    0.0000 H   0  0  0

+   -3.6395   -0.8770    0.0000 H   0  0  0

+   -2.7019   -1.7884    0.0000 H   0  0  0

+   -1.7905   -0.8508    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  2  3  1  0

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+ 11 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+ 12 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+55256-53-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 50 54                          1 V2000

+   -2.8304    0.0117    0.1728 C   0  0  0

+   -4.3048    0.3108    0.0024 C   0  0  1

+   -2.1875    1.2188    0.4324 C   0  0  0

+   -2.1135   -1.1647    0.1077 C   0  0  0

+   -4.4056    1.7598    0.5744 C   0  0  1

+   -4.5914    0.5462   -1.4688 C   0  0  0

+   -5.1670   -0.6357    0.6372 O   0  0  0

+   -0.8148    1.2335    0.6573 C   0  0  0

+   -3.0682    2.2556    0.4097 O   0  0  0

+   -0.7282   -1.1387    0.3069 C   0  0  0

+   -2.7459   -2.3377   -0.1468 O   0  0  0

+   -5.2489    2.3950   -0.4056 O   0  0  0

+   -5.1136    1.7474   -1.5842 C   0  0  0

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+    0.0795   -2.3678    0.1796 C   0  0  0

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+    3.4152    3.8701    0.0000 H   0  0  0

+    4.2445    4.4644    0.0000 H   0  0  0

+    2.8192    4.2633    0.0000 H   0  0  0

+    3.0203    2.8380    0.0000 H   0  0  0

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+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

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+  5  9  1  0

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+ 28 45  1  0

+ 28 46  1  0

+ 29 47  1  0

+ 29 48  1  0

+ 29 49  1  0

+ 30 50  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+461-58-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.1541   -0.7975    0.0000 N   0  0  0

+   -0.9455    0.0356    0.0000 C   0  0  0

+    1.4028   -0.2713    0.0000 C   0  0  0

+   -2.2123   -0.4982    0.0000 N   0  0  0

+   -0.7834    1.3279    0.0000 N   0  0  0

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+    0.0276   -1.8059    0.0000 H   0  0  0

+   -3.0223    0.1155    0.0000 H   0  0  0

+   -2.3388   -1.5066    0.0000 H   0  0  0

+   -0.6569    2.3363    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  3  0

+  1  7  1  0

+  4  8  1  0

+  4  9  1  0

+  5 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+580-15-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -3.4257    0.6501   -0.0011 N   0  0  0

+   -2.1043    0.1985   -0.0015 C   0  0  0

+   -1.0710    1.1099    0.0002 C   0  0  0

+   -1.8406   -1.1767    0.0022 C   0  0  0

+    0.2548    0.6502    0.0002 C   0  0  0

+   -0.5647   -1.6445    0.0023 C   0  0  0

+    0.5148   -0.7430   -0.0015 C   0  0  0

+    1.3400    1.5475    0.0014 C   0  0  0

+    1.7774   -1.1830   -0.0019 N   0  0  0

+    2.6040    1.0303    0.0009 C   0  0  0

+    2.7898   -0.3506   -0.0007 C   0  0  0

+   -3.6277    1.6766    0.0000 H   0  0  0

+   -4.2137   -0.0381    0.0000 H   0  0  0

+   -1.2732    2.1363    0.0000 H   0  0  0

+   -2.6378   -1.8542    0.0000 H   0  0  0

+   -0.3855   -2.6752    0.0000 H   0  0  0

+    1.1824    2.5817    0.0000 H   0  0  0

+    3.4317    1.6701    0.0000 H   0  0  0

+    3.7635   -0.7333    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  4  2  0

+  7  5  2  0

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+ 10  8  2  0

+ 11  9  2  0

+  6  7  1  0

+ 10 11  1  0

+  1 12  1  0

+  1 13  1  0

+  3 14  1  0

+  4 15  1  0

+  6 16  1  0

+  8 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78-51-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 65 64                          1 V2000

+    0.7023    0.3598   -1.0621 P   0  0  0

+    0.0237   -1.0938   -0.9254 O   0  0  0

+   -0.3325    1.4849   -0.5568 O   0  0  0

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+   -1.0043   -1.1644   -1.9155 C   0  0  0

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+   -2.2682   -2.6997   -0.5422 O   0  0  0

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+   -2.8929   -3.9849   -0.5339 C   0  0  0

+   -3.6971    3.1754    1.1286 C   0  0  0

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+    9.1828   -1.3939    1.1896 C   0  0  0

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+   -3.6262   -3.2490    0.0000 H   0  0  0

+   -4.5043   -4.0570    0.0000 H   0  0  0

+   -5.8847    2.7402    0.0000 H   0  0  0

+   -4.7810    2.2339    0.0000 H   0  0  0

+    6.1063   -0.8690    0.0000 H   0  0  0

+    7.2835   -1.3337    0.0000 H   0  0  0

+   -4.1067   -6.5918    0.0000 H   0  0  0

+   -3.2286   -5.7838    0.0000 H   0  0  0

+   -5.0672    4.7054    0.0000 H   0  0  0

+   -6.1710    5.2117    0.0000 H   0  0  0

+    9.1006    0.2537    0.0000 H   0  0  0

+    7.9234    0.7184    0.0000 H   0  0  0

+   -5.1967   -4.9346    0.0000 H   0  0  0

+   -5.7612   -6.2127    0.0000 H   0  0  0

+   -4.4831   -6.7772    0.0000 H   0  0  0

+   -7.2399    5.2579    0.0000 H   0  0  0

+   -8.2427    4.2851    0.0000 H   0  0  0

+   -7.2699    3.2823    0.0000 H   0  0  0

+    8.4145   -2.0150    0.0000 H   0  0  0

+    9.8039   -2.1622    0.0000 H   0  0  0

+    9.9511   -0.7728    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

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+  7 30  1  0

+  8 31  1  0

+  8 32  1  0

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+ 25 61  1  0

+ 25 62  1  0

+ 26 63  1  0

+ 26 64  1  0

+ 26 65  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2657-25-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    0.6216    1.1825   -0.0039 C   0  0  0

+   -0.6138    0.3993   -0.0033 C   0  0  0

+    0.5713    2.3990   -0.0003 O   0  0  0

+    1.9300    0.4977   -0.0027 C   0  0  0

+   -1.8101    1.0254    0.0012 C   0  0  0

+    3.1115    1.2441   -0.0033 C   0  0  0

+    1.9900   -0.8990    0.0048 C   0  0  0

+   -3.0527    0.2377    0.0018 C   0  0  0

+    4.3296    0.6016   -0.0017 C   0  0  0

+    3.2117   -1.5335    0.0064 C   0  0  0

+   -4.2939    0.8826    0.0065 C   0  0  0

+   -2.9991   -1.1603   -0.0082 C   0  0  0

+    4.3849   -0.7873    0.0005 C   0  0  0

+   -5.4540    0.1371    0.0065 C   0  0  0

+   -4.1679   -1.8912   -0.0081 C   0  0  0

+    5.5873   -1.4166    0.0016 O   0  0  0

+   -5.3924   -1.2455    0.0019 C   0  0  0

+   -0.5707   -0.6402    0.0000 H   0  0  0

+   -1.8532    2.0649    0.0000 H   0  0  0

+    3.0709    2.2837    0.0000 H   0  0  0

+    1.1126   -1.4581    0.0000 H   0  0  0

+    5.2096    1.1565    0.0000 H   0  0  0

+    3.2572   -2.5729    0.0000 H   0  0  0

+   -4.3417    1.9219    0.0000 H   0  0  0

+   -2.0796   -1.6470    0.0000 H   0  0  0

+   -6.3780    0.6153    0.0000 H   0  0  0

+   -4.1296   -2.9309    0.0000 H   0  0  0

+    6.5091   -1.8990    0.0000 H   0  0  0

+   -6.2711   -1.8026    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  2  0

+  6  4  2  0

+  7  4  1  0

+  8  5  1  0

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+ 11  8  2  0

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+ 11 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+74-95-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  5  4                          1 V2000

+    0.0000   -1.0557    0.0000 C   0  0  0

+   -1.6052    0.0793    0.0000 Br  0  0  0

+    1.6052    0.0793    0.0000 Br  0  0  0

+   -0.9819   -2.1556    0.0000 H   0  0  0

+    0.9819   -2.1556    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+619-25-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.8568    0.1738   -0.0330 C   0  0  0

+   -0.2421   -0.6448   -0.2139 C   0  0  0

+    0.6893    1.5418    0.0765 C   0  0  0

+    2.2125   -0.4148    0.0494 N   0  3  0

+   -1.5089   -0.0956   -0.2851 C   0  0  0

+   -0.5771    2.0908    0.0053 C   0  0  0

+    3.1809    0.3066    0.2088 O   0  0  0

+    2.3596   -1.6204   -0.0421 O   0  5  0

+   -1.6764    1.2720   -0.1756 C   0  0  0

+   -2.7070   -0.9881   -0.4828 C   0  0  0

+   -3.6005   -0.8375    0.6222 O   0  0  0

+   -0.1229   -1.6713    0.0000 H   0  0  0

+    1.5171    2.1604    0.0000 H   0  0  0

+   -0.6963    3.1173    0.0000 H   0  0  0

+   -2.6264    1.6786    0.0000 H   0  0  0

+   -3.1298   -1.9310    0.0000 H   0  0  0

+   -1.9009   -1.6347    0.0000 H   0  0  0

+   -4.6195   -0.6657    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  6  9  1  0

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+  3 13  1  0

+  6 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+72-14-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    1.2407   -0.5533   -0.0681 C   0  0  0

+   -0.0842   -1.7070   -0.2031 S   0  0  0

+    2.1645   -0.6801    0.9527 C   0  0  0

+    1.3575    0.4739   -0.9870 C   0  0  0

+   -1.2806   -1.2097    0.8282 N   0  0  0

+   -0.6094   -1.5402   -1.5129 O   0  0  0

+    0.4087   -2.9257    0.3364 O   0  0  0

+    3.2044    0.2225    1.0614 C   0  0  0

+    2.3945    1.3797   -0.8842 C   0  0  0

+   -1.9686   -0.0333    0.5756 C   0  0  0

+    3.3213    1.2585    0.1438 C   0  0  0

+   -2.8617    0.5824    1.3267 N   0  0  0

+   -1.8707    1.0126   -0.8071 S   0  0  0

+    4.3713    2.1734    0.2510 N   0  0  0

+   -3.4271    1.7077    0.9314 C   0  0  0

+   -3.0686    2.2240   -0.2683 C   0  0  0

+    2.4339   -1.5854    0.0000 H   0  0  0

+    0.5210    0.9126    0.0000 H   0  0  0

+   -1.9018   -1.9212    0.0000 H   0  0  0

+    4.0404   -0.2171    0.0000 H   0  0  0

+    2.1208    2.2837    0.0000 H   0  0  0

+    5.2647    1.8669    0.0000 H   0  0  0

+    4.1900    3.1004    0.0000 H   0  0  0

+   -4.3693    1.7744    0.0000 H   0  0  0

+   -3.1501    3.1650    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  2  7  2  0

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+  3 17  1  0

+  4 18  1  0

+  5 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 14 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7203-89-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+    0.3571   -0.3271    0.0040 C   0  0  0

+    1.2681   -1.3843    0.0030 C   0  0  0

+    0.8236    0.9878    0.0022 C   0  0  0

+   -0.9915   -0.5797    0.0010 N   0  0  0

+    2.6227   -1.1236    0.0003 C   0  0  0

+    2.1811    1.2351   -0.0005 C   0  0  0

+   -1.8312    0.3996    0.0019 N   0  0  0

+    3.0789    0.1828   -0.0015 C   0  0  0

+   -3.2082    0.1417   -0.0011 N   0  0  0

+    4.5601    0.4602   -0.0044 C   0  0  0

+   -3.6946   -1.2402   -0.0053 C   0  0  0

+   -4.1618    1.2539   -0.0001 C   0  0  0

+    0.9258   -2.3686    0.0000 H   0  0  0

+    0.1483    1.7815    0.0000 H   0  0  0

+    3.3039   -1.9122    0.0000 H   0  0  0

+    2.5307    2.2168    0.0000 H   0  0  0

+    4.7519   -0.5641    0.0000 H   0  0  0

+    5.5844    0.6520    0.0000 H   0  0  0

+    4.3683    1.4845    0.0000 H   0  0  0

+   -4.6776   -0.8942    0.0000 H   0  0  0

+   -4.0406   -2.2232    0.0000 H   0  0  0

+   -2.7116   -1.5862    0.0000 H   0  0  0

+   -3.3707    1.9322    0.0000 H   0  0  0

+   -4.8401    2.0450    0.0000 H   0  0  0

+   -4.9529    0.5756    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112022-09-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 43                          1 V2000

+   -0.9578    0.5247    0.0410 C   0  0  0

+   -1.9501    1.4679   -0.0485 N   0  0  0

+    0.4399    0.9747    0.0984 C   0  0  0

+   -1.2127   -0.7697    0.0830 N   0  0  0

+   -3.2496    1.0911   -0.1035 C   0  0  0

+   -1.6436    2.7956   -0.0840 C   0  0  0

+    0.6998    2.3389    0.0595 C   0  0  0

+    1.5400    0.0018    0.1944 C   0  0  0

+   -2.4660   -1.2490    0.0400 C   0  0  0

+   -3.5488   -0.3428   -0.0634 C   0  0  0

+   -4.1405    1.9170   -0.1831 O   0  0  0

+   -0.3672    3.2357   -0.0328 C   0  0  0

+    2.8185    0.4197    0.1094 N   0  0  0

+    1.2953   -1.1795    0.3504 O   0  0  0

+   -2.7292   -2.6237    0.0854 C   0  0  0

+   -4.8571   -0.8257   -0.1142 C   0  0  0

+    3.9136   -0.5487    0.2049 C   0  0  0

+   -4.0197   -3.0663    0.0394 C   0  0  0

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+    5.2523    0.1812    0.0788 C   0  0  0

+    6.3504   -0.7899    0.1747 N   0  0  0

+    6.2574   -1.6508   -1.0120 C   0  0  0

+    7.5999   -0.0282    0.0467 C   0  0  0

+   -2.4161    3.4909    0.0000 H   0  0  0

+    1.6790    2.6873    0.0000 H   0  0  0

+   -0.1776    4.2576    0.0000 H   0  0  0

+    3.0291    1.4375    0.0000 H   0  0  0

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+   -5.6584   -0.1638    0.0000 H   0  0  0

+    3.1397   -1.2425    0.0000 H   0  0  0

+    4.5133   -1.3976    0.0000 H   0  0  0

+   -4.2107   -4.0880    0.0000 H   0  0  0

+   -6.0547   -2.5334    0.0000 H   0  0  0

+    6.0262    0.8750    0.0000 H   0  0  0

+    4.6526    1.0301    0.0000 H   0  0  0

+    5.2241   -1.5392    0.0000 H   0  0  0

+    6.1458   -2.6841    0.0000 H   0  0  0

+    7.2907   -1.7624    0.0000 H   0  0  0

+    8.1409   -0.9157    0.0000 H   0  0  0

+    8.4874    0.5128    0.0000 H   0  0  0

+    7.0589    0.8593    0.0000 H   0  0  0

+  1  2  1  0

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+  7 12  1  0

+  9 10  2  0

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+ 22 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+ 23 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+51410-45-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.4939   -0.1134    0.5108 C   0  0  0

+   -1.9554   -0.3299    0.8077 C   0  0  0

+    0.0136    1.1712    0.4424 C   0  0  0

+    0.3384   -1.1993    0.3130 C   0  0  0

+   -2.7428   -0.3628   -0.5037 C   0  0  0

+    1.3528    1.3724    0.1709 C   0  0  0

+    1.6787   -1.0035    0.0411 C   0  0  0

+   -4.2266   -0.5826   -0.2023 C   0  0  0

+   -3.6924    0.7051   -0.5160 O   0  0  0

+    2.1892    0.2842   -0.0333 C   0  0  0

+    3.5072    0.4795   -0.3006 O   0  0  0

+    4.0927   -0.8144   -0.4587 C   0  0  0

+   -2.4029   -1.2641    0.0000 H   0  0  0

+   -1.3405   -1.1635    0.0000 H   0  0  0

+   -0.6312    1.9820    0.0000 H   0  0  0

+   -0.0515   -2.1590    0.0000 H   0  0  0

+   -2.6451   -1.3941    0.0000 H   0  0  0

+    1.7401    2.3332    0.0000 H   0  0  0

+    2.3213   -1.8160    0.0000 H   0  0  0

+   -5.2391   -0.3635    0.0000 H   0  0  0

+   -4.2608   -1.6179    0.0000 H   0  0  0

+    3.1489   -1.2415    0.0000 H   0  0  0

+    4.5198   -1.7582    0.0000 H   0  0  0

+    5.0365   -0.3873    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+ 10 11  1  0

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+  7 10  2  0

+  8  9  1  0

+  2 13  1  0

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+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1769-41-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    1.2372    0.3826   -0.2795 C   0  0  0

+   -0.0855    0.7751   -0.5049 N   0  0  0

+    1.6403   -0.9116   -0.5821 C   0  0  0

+    2.1528    1.2879    0.2422 C   0  0  0

+   -1.0989    0.0721    0.0385 C   0  0  0

+    2.9478   -1.2962   -0.3581 C   0  0  0

+    3.4584    0.8969    0.4636 C   0  0  0

+   -2.4950    0.4090   -0.2996 C   0  0  0

+   -0.8627   -0.8396    0.8073 O   0  0  0

+    3.8551   -0.3944    0.1666 C   0  0  0

+   -3.4672   -0.2653    0.2217 N   0  0  0

+   -4.8070    0.0581   -0.1028 O   0  0  0

+   -0.2462    1.7772    0.0000 H   0  0  0

+    0.9284   -1.6349    0.0000 H   0  0  0

+    1.9072    2.2726    0.0000 H   0  0  0

+    3.1971   -2.2800    0.0000 H   0  0  0

+    4.1735    1.6171    0.0000 H   0  0  0

+   -2.6815    1.4066    0.0000 H   0  0  0

+    4.8396   -0.6408    0.0000 H   0  0  0

+   -5.7936    0.2962    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  2  0

+  8 11  2  0

+ 11 12  1  0

+  7 10  1  0

+  2 13  1  0

+  3 14  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+142713-65-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 33                          1 V2000

+   -3.1110   -0.3123   -0.7434 C   0  0  0

+   -3.6594    0.3574    0.3468 C   0  0  0

+   -1.9160   -0.9984   -0.6012 C   0  0  0

+   -3.7498   -0.2977   -1.9438 O   0  0  0

+   -3.0078    0.3348    1.5690 C   0  0  0

+   -4.8321    1.0327    0.2121 O   0  0  0

+   -1.2707   -1.0170    0.6216 C   0  0  0

+   -2.9489   -1.0623   -2.8472 C   0  0  0

+   -1.8152   -0.3521    1.7040 C   0  0  0

+   -5.1279    1.6050    1.4877 C   0  0  0

+    0.0293   -1.7639    0.7744 C   0  0  0

+    1.1468   -0.8657    0.4737 N   0  0  0

+    2.4140   -1.3191    0.5456 C   0  0  0

+    3.5636   -0.3951    0.2363 C   0  0  0

+    2.6291   -2.4707    0.8592 O   0  0  0

+    4.3656   -0.9550   -0.9402 C   0  0  0

+    2.8675    1.3829   -0.2321 Br  0  0  0

+   -2.1546   -1.8440    0.0000 H   0  0  0

+   -2.7662    1.1796    0.0000 H   0  0  0

+   -3.5556   -1.6978    0.0000 H   0  0  0

+   -2.3134   -1.6690    0.0000 H   0  0  0

+   -2.3422   -0.4268    0.0000 H   0  0  0

+   -1.2468    0.3179    0.0000 H   0  0  0

+   -4.3474    2.0084    0.0000 H   0  0  0

+   -5.5313    2.3855    0.0000 H   0  0  0

+   -5.9084    1.2016    0.0000 H   0  0  0

+   -0.4993   -2.4657    0.0000 H   0  0  0

+    0.6603   -2.3753    0.0000 H   0  0  0

+    1.0010    0.0008    0.0000 H   0  0  0

+    4.2538    0.1486    0.0000 H   0  0  0

+    3.8626   -1.6754    0.0000 H   0  0  0

+    5.0860   -1.4580    0.0000 H   0  0  0

+    4.8686   -0.2346    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+ 13 15  2  0

+ 14 16  1  0

+ 14 17  1  0

+  7  9  2  0

+  3 18  1  0

+  5 19  1  0

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+ 11 28  1  0

+ 12 29  1  0

+ 14 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13014-24-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    2.0046   -0.0007   -0.0004 C   0  0  0

+    0.5230    0.2749   -0.0011 C   0  0  0

+    2.9062    1.5607   -0.0022 Cl  0  0  0

+    2.4397   -0.9443    1.4731 Cl  0  0  0

+    2.4403   -0.9481   -1.4712 Cl  0  0  0

+   -0.3749   -0.7758    0.0001 C   0  0  0

+    0.0627    1.5787    0.0029 C   0  0  0

+   -1.7351   -0.5233    0.0000 C   0  0  0

+   -1.2958    1.8327    0.0028 C   0  0  0

+   -2.1960    0.7822   -0.0013 C   0  0  0

+   -2.8634   -1.8426    0.0009 Cl  0  0  0

+   -3.9025    1.1008   -0.0015 Cl  0  0  0

+   -0.0288   -1.7540    0.0000 H   0  0  0

+    0.7376    2.3668    0.0000 H   0  0  0

+   -1.6406    2.8113    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  6  8  1  0

+  7  9  2  0

+  8 10  2  0

+  8 11  1  0

+ 10 12  1  0

+  9 10  1  0

+  6 13  1  0

+  7 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1107-26-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 71 71                          1 V2000

+    8.0082    0.0222    0.1254 C   0  0  0

+    8.6626   -0.3528   -1.1724 C   0  0  0

+    8.5276   -0.2433    1.3128 C   0  0  0

+    6.7669    0.7041    0.0759 C   0  0  0

+   10.1415   -0.6713   -0.9437 C   0  0  0

+    7.9634   -1.5821   -1.7563 C   0  0  0

+    8.5409    0.8119   -2.1569 C   0  0  0

+    9.8402   -0.9443    1.5096 C   0  0  0

+    7.7583    0.1825    2.5367 C   0  0  0

+    5.6033    0.0012    0.1057 C   0  0  0

+   10.2523   -1.6614    0.2222 C   0  0  0

+    4.3727    0.6773    0.0566 C   0  0  0

+    3.2037   -0.0289    0.0864 C   0  0  0

+    4.3422    2.1815   -0.0291 C   0  0  0

+    1.9770    0.6449    0.0375 C   0  0  0

+    0.7972   -0.0678    0.0677 C   0  0  0

+   -0.4273    0.6049    0.0188 C   0  0  0

+   -1.6087   -0.1087    0.0490 C   0  0  0

+   -0.4578    2.1092   -0.0669 C   0  0  0

+   -2.8320    0.5633    0.0002 C   0  0  0

+   -4.0143   -0.1509    0.0304 C   0  0  0

+   -5.2369    0.5208   -0.0184 C   0  0  0

+   -6.4197   -0.1938    0.0119 C   0  0  0

+   -7.6419    0.4776   -0.0369 C   0  0  0

+   -6.3893   -1.6981    0.0975 C   0  0  0

+   -8.8251   -0.2373   -0.0067 C   0  0  0

+  -10.0469    0.4340   -0.0554 C   0  0  0

+  -11.2304   -0.2810   -0.0251 C   0  0  0

+  -12.4520    0.3901   -0.0739 C   0  0  0

+  -11.1999   -1.7853    0.0605 C   0  0  0

+  -13.4932   -0.2390   -0.0473 O   0  0  0

+    6.7454    1.7492    0.0000 H   0  0  0

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+    7.2521   -0.7321    0.0000 H   0  0  0

+    5.6247   -1.0439    0.0000 H   0  0  0

+    9.6095   -2.4857    0.0000 H   0  0  0

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+   -5.3442   -1.6770    0.0000 H   0  0  0

+   -8.8036   -1.2824    0.0000 H   0  0  0

+  -10.0684    1.4791    0.0000 H   0  0  0

+  -12.4735    1.4352    0.0000 H   0  0  0

+  -12.2450   -1.8065    0.0000 H   0  0  0

+  -11.1787   -2.8304    0.0000 H   0  0  0

+  -10.1548   -1.7641    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+ 29 31  2  0

+  8 11  1  0

+  4 32  1  0

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+ 11 47  1  0

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+ 13 49  1  0

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+ 15 53  1  0

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+ 18 55  1  0

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+ 25 63  1  0

+ 25 64  1  0

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+ 26 66  1  0

+ 27 67  1  0

+ 29 68  1  0

+ 30 69  1  0

+ 30 70  1  0

+ 30 71  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1594-56-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.0206    0.8592    0.0030 C   0  0  0

+   -0.7928   -0.2667    0.0013 C   0  0  0

+    1.3943    0.7167    0.0027 C   0  0  0

+   -0.5843    2.2102   -0.0009 N   0  3  0

+   -0.2210   -1.5330   -0.0009 C   0  0  0

+   -2.5459   -0.0896    0.0023 S   0  0  0

+    1.9602   -0.5450    0.0005 C   0  0  0

+    0.1296    3.1971    0.0007 O   0  0  0

+   -1.7959    2.3350   -0.0056 O   0  5  0

+    1.1531   -1.6683   -0.0012 C   0  0  0

+   -3.6039   -1.5582    0.0000 C   0  0  0

+    3.4329   -0.6938   -0.0003 N   0  3  0

+   -4.2680   -2.4799   -0.0015 N   0  0  0

+    3.9328   -1.8045   -0.0022 O   0  0  0

+    4.1449    0.2944    0.0008 O   0  5  0

+    2.0022    1.5570    0.0000 H   0  0  0

+   -0.8256   -2.3756    0.0000 H   0  0  0

+    1.5805   -2.6132    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

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+  6 11  1  0

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+ 11 13  3  0

+ 12 14  2  0

+ 12 15  1  0

+  7 10  1  0

+  3 16  1  0

+  5 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+499-75-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+    0.9496   -0.1166   -0.0025 C   0  0  0

+   -0.0431   -1.0770   -0.0004 C   0  0  0

+    0.6152    1.2252   -0.0038 C   0  0  0

+    2.3984   -0.5315    0.0028 C   0  0  0

+   -1.3768   -0.6944    0.0005 C   0  0  0

+   -0.7129    1.6090   -0.0029 C   0  0  0

+    3.0901    0.0157   -1.2474 C   0  0  0

+    3.0843    0.0274    1.2510 C   0  0  0

+   -1.7097    0.6522   -0.0008 C   0  0  0

+   -2.3555   -1.6374    0.0021 O   0  0  0

+   -3.1572    1.0713    0.0007 C   0  0  0

+    0.2081   -2.0829    0.0000 H   0  0  0

+    1.3618    1.9446    0.0000 H   0  0  0

+    2.5995   -1.5486    0.0000 H   0  0  0

+   -0.9612    2.6157    0.0000 H   0  0  0

+    3.7334   -0.7975    0.0000 H   0  0  0

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+    2.4468    0.8289    0.0000 H   0  0  0

+    3.7393   -0.7764    0.0000 H   0  0  0

+    3.8881    0.6824    0.0000 H   0  0  0

+    2.4293    0.8312    0.0000 H   0  0  0

+   -3.1021   -2.3568    0.0000 H   0  0  0

+   -2.8688    2.0672    0.0000 H   0  0  0

+   -4.1531    1.3597    0.0000 H   0  0  0

+   -3.4456    0.0754    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

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+  5  9  2  0

+  5 10  1  0

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+  6  9  1  0

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+  6 15  1  0

+  7 16  1  0

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+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+553-26-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.7420   -0.0003   -0.0020 C   0  0  0

+   -0.7420    0.0001   -0.0019 C   0  0  0

+    1.4599    1.1271   -0.4094 C   0  0  0

+    1.4596   -1.1263    0.4109 C   0  0  0

+   -1.4600   -1.1273   -0.4091 C   0  0  0

+   -1.4595    1.1262    0.4111 C   0  0  0

+    2.8395    1.0843   -0.3936 C   0  0  0

+    2.8388   -1.0839    0.3956 C   0  0  0

+   -2.8396   -1.0842   -0.3936 C   0  0  0

+   -2.8387    1.0840    0.3956 C   0  0  0

+    3.4786   -0.0007   -0.0014 N   0  0  0

+   -3.4786    0.0009   -0.0016 N   0  0  0

+    0.9913    2.0133    0.0000 H   0  0  0

+    0.9911   -2.0125    0.0000 H   0  0  0

+   -0.9916   -2.0135    0.0000 H   0  0  0

+   -0.9909    2.0123    0.0000 H   0  0  0

+    3.3504    1.9468    0.0000 H   0  0  0

+    3.3490   -1.9468    0.0000 H   0  0  0

+   -3.3506   -1.9466    0.0000 H   0  0  0

+   -3.3488    1.9469    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+37364-66-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+162167                          1 V2000

+    4.4999    0.3389   -0.3961 C   0  0  1

+    3.0474    0.8082   -0.5003 C   0  0  2

+    4.5294   -1.0385   -0.0167 O   0  0  0

+    5.1790    0.5069   -1.7309 C   0  0  0

+    3.0173    2.2513   -0.7510 N   0  0  0

+    2.3285    0.5073    0.7896 C   0  0  0

+    5.6523   -1.2038    0.8515 C   0  0  2

+    6.3133    1.1956   -1.9605 C   0  0  0

+    4.7629   -0.0081   -2.8973 N   0  0  0

+    2.0020    2.7922   -1.4531 C   0  0  0

+    1.5621   -0.5965    0.8923 N   0  0  0

+    2.4397    1.2585    1.7352 O   0  0  0

+    5.9308   -2.6959    1.0468 C   0  0  1

+    5.3730   -0.5955    2.1110 O   0  0  0

+    6.5756    1.0913   -3.2999 N   0  0  0

+    5.5936    0.3393   -3.8419 C   0  0  0

+    1.9714    4.2544   -1.7071 C   0  0  0

+    1.1118    2.0832   -1.8781 O   0  0  0

+    0.8192   -0.8602    2.1271 C   0  0  1

+    6.1872   -3.3025   -0.2214 O   0  0  0

+    7.1585   -2.8608    1.9497 C   0  0  2

+    6.5750   -0.6209    2.8785 C   0  0  2

+    1.5350    5.0955   -0.7690 N   0  0  0

+    2.4028    4.7685   -2.9249 C   0  0  0

+   -0.5633   -1.4170    1.7815 C   0  0  2

+    1.5829   -1.8806    2.9736 C   0  0  0

+    5.3953   -4.4906   -0.2786 C   0  0  2

+    6.9290   -2.0653    3.2397 C   0  0  1

+    8.3147   -2.3562    1.2783 O   0  0  0

+    6.3791    0.1918    4.1599 C   0  0  0

+    1.5043    6.3925   -0.9851 C   0  0  0

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+ 89162  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110-13-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    1.9038    0.0175   -0.0014 C   0  0  0

+    0.5039    0.5756   -0.0002 C   0  0  0

+    3.0870    0.9508   -0.0007 C   0  0  0

+    2.0774   -1.1775    0.0020 O   0  0  0

+   -0.5039   -0.5756   -0.0013 C   0  0  0

+   -1.9038   -0.0175   -0.0001 C   0  0  0

+   -3.0870   -0.9508   -0.0009 C   0  0  0

+   -2.0774    1.1775    0.0015 O   0  0  0

+    1.0384    1.5715    0.0000 H   0  0  0

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+    3.7870    0.0634    0.0000 H   0  0  0

+    3.9744    1.6508    0.0000 H   0  0  0

+    2.3870    1.8382    0.0000 H   0  0  0

+   -1.0384   -1.5715    0.0000 H   0  0  0

+    0.4252   -1.2192    0.0000 H   0  0  0

+   -3.7870   -0.0634    0.0000 H   0  0  0

+   -3.9744   -1.6508    0.0000 H   0  0  0

+   -2.3870   -1.8382    0.0000 H   0  0  0

+  1  2  1  0

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+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100-16-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.9524   -0.0261    0.0037 C   0  0  0

+   -0.3753   -1.2830    0.0033 C   0  0  0

+   -0.1556    1.1039    0.0024 C   0  0  0

+   -2.4262    0.1097   -0.0006 N   0  3  0

+    0.9994   -1.4133    0.0016 C   0  0  0

+    1.2202    0.9807    0.0007 C   0  0  0

+   -2.9358    1.2159   -0.0002 O   0  0  0

+   -3.1294   -0.8848   -0.0045 O   0  5  0

+    1.8030   -0.2800    0.0003 C   0  0  0

+    3.1938   -0.4081   -0.0015 N   0  0  0

+    3.9824    0.7072   -0.0028 N   0  0  0

+   -0.9757   -2.1285    0.0000 H   0  0  0

+   -0.5913    2.0449    0.0000 H   0  0  0

+    1.4315   -2.3560    0.0000 H   0  0  0

+    1.8173    1.8286    0.0000 H   0  0  0

+    3.6277   -1.3499    0.0000 H   0  0  0

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+    3.5485    1.6490    0.0000 H   0  0  0

+  1  2  1  0

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+  6 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+54-16-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -0.4551   -0.2326    0.2997 C   0  0  0

+   -1.2037   -1.3498   -0.1112 C   0  0  0

+    0.8955   -0.7285    0.5751 C   0  0  0

+   -1.0599    1.0242    0.3735 C   0  0  0

+   -0.3574   -2.4382   -0.0828 N   0  0  0

+   -2.5444   -1.1910   -0.4460 C   0  0  0

+    0.8876   -2.0480    0.3283 C   0  0  0

+    2.0712    0.0881    1.0464 C   0  0  0

+   -2.3928    1.1602    0.0414 C   0  0  0

+   -3.1292    0.0534   -0.3739 C   0  0  0

+    2.8302    0.6105   -0.1461 C   0  0  0

+   -2.9871    2.3813    0.1114 O   0  0  0

+    3.9231    1.3687    0.0336 O   0  0  0

+    2.4550    0.3468   -1.2639 O   0  0  0

+   -0.4805    1.8498    0.0000 H   0  0  0

+   -0.6584   -3.4008    0.0000 H   0  0  0

+   -3.1343   -2.0091    0.0000 H   0  0  0

+    1.6987   -2.6475    0.0000 H   0  0  0

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+    1.1593    0.5191    0.0000 H   0  0  0

+   -4.1351    0.1279    0.0000 H   0  0  0

+   -3.4285    3.2882    0.0000 H   0  0  0

+    4.7518    1.9436    0.0000 H   0  0  0

+  1  2  2  0

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+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+125974-06-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    0.2346   -0.3833    0.2093 C   0  0  0

+   -1.0198   -1.1931    0.4403 C   0  0  0

+   -0.1512    0.8636   -0.0494 C   0  0  0

+    1.6527   -0.8898    0.2672 C   0  0  0

+   -2.1307   -0.2664    0.2826 O   0  0  0

+   -1.1124   -2.2204   -0.5487 O   0  0  0

+   -1.6138    0.9427   -0.0056 C   0  0  0

+    2.7896    0.4655   -0.0816 Cl  0  0  0

+   -2.2639    1.9510   -0.1999 O   0  0  0

+   -0.0913   -1.7544    0.0000 H   0  0  0

+    0.5161    1.7192    0.0000 H   0  0  0

+    1.1697   -1.8614    0.0000 H   0  0  0

+    2.5605   -1.4841    0.0000 H   0  0  0

+   -1.2098   -3.3010    0.0000 H   0  0  0

+  1  2  1  0

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+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6197-30-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 55                          1 V2000

+    2.0886    0.0145    0.0362 C   0  0  0

+    2.1828    1.4843   -0.0379 C   0  0  0

+    3.3070   -0.7936    0.2288 C   0  0  0

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+    0.7691   -2.0385   -0.1250 C   0  0  0

+    2.1830    3.6275    1.0488 C   0  0  0

+    2.4551    3.4898   -1.3333 C   0  0  0

+    5.4807   -1.4932   -0.5195 C   0  0  0

+    4.5750   -2.3711    1.5242 C   0  0  0

+   -1.5770   -0.4090   -0.2252 O   0  0  0

+   -0.3077    1.4093   -0.0820 O   0  0  0

+    0.7057   -3.1719   -0.1686 N   0  0  0

+    2.3606    4.2451   -0.1770 C   0  0  0

+    5.5956   -2.3116    0.5906 C   0  0  0

+   -2.7891    0.3886   -0.2802 C   0  0  0

+   -4.0032   -0.5359   -0.3909 C   0  0  0

+   -5.2804    0.3045   -0.4489 C   0  0  0

+   -3.8886   -1.3780   -1.6631 C   0  0  0

+   -6.1817   -0.0553    0.7340 C   0  0  0

+   -3.9688   -2.8624   -1.3010 C   0  0  0

+   -7.5042    0.7051    0.6172 C   0  0  0

+   -8.4055    0.3454    1.8000 C   0  0  0

+    1.0772    2.2280    0.0000 H   0  0  0

+    3.3689    1.9391    0.0000 H   0  0  0

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+    2.4396    5.2588    0.0000 H   0  0  0

+    6.3820   -2.9561    0.0000 H   0  0  0

+   -2.1382    1.1697    0.0000 H   0  0  0

+   -3.4921    1.1232    0.0000 H   0  0  0

+   -4.8636   -1.0777    0.0000 H   0  0  0

+   -4.5617    1.0238    0.0000 H   0  0  0

+   -5.8400    1.1534    0.0000 H   0  0  0

+   -3.0035   -1.8783    0.0000 H   0  0  0

+   -3.0470   -0.8074    0.0000 H   0  0  0

+   -6.8709   -0.8028    0.0000 H   0  0  0

+   -5.6052   -0.8928    0.0000 H   0  0  0

+   -4.9841   -2.8075    0.0000 H   0  0  0

+   -4.0237   -3.8777    0.0000 H   0  0  0

+   -2.9535   -2.9173    0.0000 H   0  0  0

+   -6.8149    1.4526    0.0000 H   0  0  0

+   -8.0807    1.5427    0.0000 H   0  0  0

+   -8.7824    1.2897    0.0000 H   0  0  0

+   -9.3498   -0.0315    0.0000 H   0  0  0

+   -8.0286   -0.5989    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

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+  4 10  1  0

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+ 21 22  1  0

+ 21 23  1  0

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+ 26 27  1  0

+ 12 18  1  0

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+  5 28  1  0

+  6 29  1  0

+  7 30  1  0

+  8 31  1  0

+ 11 32  1  0

+ 12 33  1  0

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+ 14 35  1  0

+ 18 36  1  0

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+ 25 47  1  0

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+ 25 49  1  0

+ 26 50  1  0

+ 26 51  1  0

+ 27 52  1  0

+ 27 53  1  0

+ 27 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2475-45-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -1.2705    0.7056    0.0514 C   0  0  0

+   -1.2705   -0.7056    0.0509 C   0  0  0

+    0.0001    1.4352    0.2043 C   0  0  0

+   -2.4755    1.3976   -0.0991 C   0  0  0

+    0.0000   -1.4354    0.2024 C   0  0  0

+   -2.4764   -1.3973   -0.0943 C   0  0  0

+    1.2704    0.7057    0.0502 C   0  0  0

+    0.0001    2.6263    0.4546 O   0  0  0

+   -3.6691    0.6879   -0.2487 C   0  0  0

+   -2.4860    2.7855   -0.0994 N   0  0  0

+    1.2704   -0.7059    0.0484 C   0  0  0

+    0.0001   -2.6266    0.4523 O   0  0  0

+   -3.6705   -0.6874   -0.2383 C   0  0  0

+   -2.4870   -2.7852   -0.0960 N   0  0  0

+    2.4757    1.3974   -0.0961 C   0  0  0

+    2.4757   -1.3975   -0.0983 C   0  0  0

+    3.6702    0.6874   -0.2413 C   0  0  0

+    2.4863    2.7852   -0.0966 N   0  0  0

+    3.6701   -0.6875   -0.2434 C   0  0  0

+    2.4863   -2.7853   -0.0993 N   0  0  0

+   -4.5747    1.2036    0.0000 H   0  0  0

+   -1.5874    3.3134    0.0000 H   0  0  0

+   -3.3924    3.2997    0.0000 H   0  0  0

+   -4.5766   -1.2022    0.0000 H   0  0  0

+   -3.3935   -3.2994    0.0000 H   0  0  0

+   -1.5885   -3.3132    0.0000 H   0  0  0

+    4.5760    1.2027    0.0000 H   0  0  0

+    3.3928    3.2994    0.0000 H   0  0  0

+    1.5878    3.3132    0.0000 H   0  0  0

+    4.5759   -1.2029    0.0000 H   0  0  0

+    1.5878   -3.3133    0.0000 H   0  0  0

+    3.3928   -3.2995    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  2  0

+  6 14  1  0

+  7 15  2  0

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+ 17 27  1  0

+ 18 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+ 20 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6237-24-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 46                          1 V2000

+    0.8059    0.0187   -0.4208 C   0  0  0

+   -0.3484    0.8012   -0.6233 C   0  0  0

+    1.9753    0.6248    0.1088 C   0  0  0

+    0.8131   -1.3522   -0.7300 C   0  0  0

+   -0.2830    2.1672   -0.2847 C   0  0  0

+   -1.5025    0.2488   -1.1358 N   0  0  0

+    1.9914    1.9210    0.4153 N   0  0  0

+    3.1236   -0.1691    0.3067 C   0  0  0

+    1.9419   -2.0835   -0.5243 C   0  0  0

+    0.9245    2.6987    0.2403 C   0  0  0

+   -1.3945    3.0093   -0.4596 C   0  0  0

+   -2.2907   -0.2216    0.0111 C   0  0  0

+    3.0947   -1.4906   -0.0094 C   0  0  0

+    0.9769    4.0674    0.5751 C   0  0  0

+   -1.3027    4.3247   -0.1245 C   0  0  0

+   -3.5932   -0.8499   -0.4887 C   0  0  0

+    4.3052   -2.3160    0.2018 N   0  3  0

+   -0.1186    4.8506    0.3924 C   0  0  0

+   -4.4142   -1.3399    0.7058 C   0  0  0

+    4.2905   -3.5013   -0.0779 O   0  0  0

+    5.3159   -1.8097    0.6555 O   0  5  0

+   -5.6647   -1.9431    0.2260 N   0  0  0

+   -5.2913   -3.1531   -0.5186 C   0  0  0

+   -6.4015   -2.3902    1.4157 C   0  0  0

+   -0.0553   -1.8273    0.0000 H   0  0  0

+   -1.9703    1.1211    0.0000 H   0  0  0

+    4.0052    0.2810    0.0000 H   0  0  0

+    1.8925   -3.0721    0.0000 H   0  0  0

+   -2.2957    2.5999    0.0000 H   0  0  0

+   -2.3348   -1.2105    0.0000 H   0  0  0

+   -1.4410   -0.7294    0.0000 H   0  0  0

+    1.8656    4.5032    0.0000 H   0  0  0

+   -2.1133    4.8928    0.0000 H   0  0  0

+   -3.5491    0.1390    0.0000 H   0  0  0

+   -4.4429   -0.3421    0.0000 H   0  0  0

+   -0.0184    5.8354    0.0000 H   0  0  0

+   -4.4583   -2.3288    0.0000 H   0  0  0

+   -3.5645   -1.8477    0.0000 H   0  0  0

+   -6.2371   -3.4450    0.0000 H   0  0  0

+   -4.9994   -4.0989    0.0000 H   0  0  0

+   -4.3455   -2.8612    0.0000 H   0  0  0

+   -6.9150   -1.5440    0.0000 H   0  0  0

+   -7.2477   -2.9037    0.0000 H   0  0  0

+   -5.8880   -3.2364    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

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+ 23 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+ 24 42  1  0

+ 24 43  1  0

+ 24 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1162-65-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+    1.4939    0.2307    0.3202 C   0  0  0

+    0.1209    0.3767    0.3248 C   0  0  0

+    2.6132    1.2351    0.5055 C   0  0  0

+    2.0817   -1.0161    0.1406 C   0  0  0

+   -0.6922   -0.7630    0.1048 C   0  0  0

+   -0.4357    1.5895    0.5662 O   0  0  0

+    3.8378    0.3043    0.7717 C   0  0  0

+    2.9687    1.8219   -0.8477 C   0  0  0

+    1.2740   -2.1457   -0.0246 C   0  0  0

+    3.4382   -0.9239    0.1445 O   0  0  0

+   -2.0834   -0.5701    0.0214 C   0  0  0

+   -0.1002   -2.0292   -0.0379 C   0  0  0

+   -1.6786    1.8782    0.0935 C   0  0  0

+    4.8482    0.9214   -0.0489 O   0  0  0

+    4.2443    1.5838   -1.0605 C   0  0  0

+   -2.6058    0.7302    0.0250 C   0  0  0

+   -3.2002   -1.5595   -0.0748 C   0  0  0

+   -0.8761   -3.1312   -0.1874 O   0  0  0

+   -2.0026    3.0001   -0.2482 O   0  0  0

+   -4.0491    0.7137   -0.0532 C   0  0  0

+   -4.4977   -0.7314   -0.1220 C   0  0  0

+    0.0092   -4.2467   -0.3060 C   0  0  0

+   -4.7743    1.6870   -0.0617 O   0  0  0

+    1.8159    1.8959    0.0000 H   0  0  0

+    4.6504   -0.3376    0.0000 H   0  0  0

+    2.5457    2.7671    0.0000 H   0  0  0

+    1.7083   -3.0858    0.0000 H   0  0  0

+    4.7481    2.4886    0.0000 H   0  0  0

+   -3.8356   -2.3772    0.0000 H   0  0  0

+   -2.4448   -2.2678    0.0000 H   0  0  0

+   -5.4555   -0.3377    0.0000 H   0  0  0

+   -4.9750   -1.6504    0.0000 H   0  0  0

+   -0.8019   -4.8905    0.0000 H   0  0  0

+    0.6530   -5.0578    0.0000 H   0  0  0

+    0.8203   -3.6029    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

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+ 16 20  1  0

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+ 18 22  1  0

+ 20 23  2  0

+  7 10  1  0

+  9 12  1  0

+ 13 16  1  0

+ 14 15  1  0

+ 20 21  1  0

+  3 24  1  0

+  7 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 21 31  1  0

+ 21 32  1  0

+ 22 33  1  0

+ 22 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+148193-33-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.0714    0.5008   -0.0017 C   0  0  0

+   -0.5563   -0.7665   -0.0007 C   0  0  0

+    1.5227    0.4097   -0.0008 C   0  0  0

+   -0.7709    1.6354    0.0020 C   0  0  0

+    0.8170   -1.8868    0.0013 S   0  0  0

+   -1.9275   -0.9026   -0.0010 C   0  0  0

+    2.0979   -0.7567    0.0008 N   0  0  0

+    2.2760    1.5404   -0.0020 O   0  0  0

+   -2.1217    1.4939    0.0064 C   0  0  0

+   -2.7226    0.2334   -0.0022 C   0  0  0

+    3.6435    1.1257   -0.0007 C   0  0  0

+   -4.1141    0.1178   -0.0025 N   0  0  0

+   -0.3497    2.5943    0.0000 H   0  0  0

+   -2.3647   -1.8543    0.0000 H   0  0  0

+   -2.7261    2.3492    0.0000 H   0  0  0

+    3.3396    0.1235    0.0000 H   0  0  0

+    4.6457    0.8218    0.0000 H   0  0  0

+    3.9474    2.1279    0.0000 H   0  0  0

+   -4.7110    0.9783    0.0000 H   0  0  0

+   -4.5609   -0.8294    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

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+  5  7  1  0

+  9 10  1  0

+  4 13  1  0

+  6 14  1  0

+  9 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-09-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  5  4                          1 V2000

+    0.0000   -0.8902    0.0000 C   0  0  0

+   -1.4721    0.1508    0.0000 Cl  0  0  0

+    1.4721    0.1508    0.0000 Cl  0  0  0

+   -0.9005   -1.8990    0.0000 H   0  0  0

+    0.9005   -1.8990    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+577-71-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.1939    0.7888    0.0495 C   0  0  0

+    0.2112   -0.5310   -0.0301 C   0  0  0

+    0.7464    1.8004    0.1107 C   0  0  0

+   -1.6366    1.1193    0.0632 N   0  3  0

+    1.5569   -0.8417   -0.0488 C   0  0  0

+   -0.7982   -1.6117   -0.0950 N   0  3  0

+    2.0937    1.4949    0.0923 C   0  0  0

+   -2.0849    1.9228   -0.7349 O   0  0  0

+   -2.3755    0.5879    0.8726 O   0  5  0

+    2.5026    0.1718    0.0125 C   0  0  0

+   -0.4477   -2.7767   -0.0357 O   0  0  0

+   -1.9792   -1.3359   -0.2075 O   0  5  0

+    3.8273   -0.1313   -0.0062 O   0  0  0

+    0.4408    2.7901    0.0000 H   0  0  0

+    1.8596   -1.8323    0.0000 H   0  0  0

+    2.7975    2.2549    0.0000 H   0  0  0

+    4.8370   -0.3623    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  6 12  1  0

+ 10 13  1  0

+  7 10  2  0

+  3 14  1  0

+  5 15  1  0

+  7 16  1  0

+ 13 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+51568-18-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    0.6916    0.0621   -0.0005 C   0  0  0

+   -0.7051    0.6280    0.0001 C   0  0  0

+    1.8800    0.9887    0.0002 C   0  0  0

+    0.8585   -1.1339    0.0034 O   0  0  0

+   -1.7195   -0.5174   -0.0009 C   0  0  0

+    3.1498    0.1771   -0.0006 C   0  0  0

+   -3.1162    0.0485   -0.0003 C   0  0  0

+    4.4876    0.8710    0.0000 C   0  0  0

+    3.0953   -1.0292   -0.0016 O   0  0  0

+   -3.2832    1.2451    0.0008 O   0  0  0

+   -4.1747   -0.7769   -0.0010 O   0  0  0

+   -0.1650    1.6208    0.0000 H   0  0  0

+   -1.6305    1.2769    0.0000 H   0  0  0

+    2.5924    1.8661    0.0000 H   0  0  0

+    1.0887    1.7957    0.0000 H   0  0  0

+   -2.2596   -1.5102    0.0000 H   0  0  0

+   -0.7941   -1.1663    0.0000 H   0  0  0

+    5.0080   -0.1323    0.0000 H   0  0  0

+    5.4909    1.3914    0.0000 H   0  0  0

+    3.9672    1.8743    0.0000 H   0  0  0

+   -5.0660   -1.4719    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  2  0

+  5  2  1  0

+  6  3  1  0

+  7  5  1  0

+  8  6  1  0

+  9  6  2  0

+ 10  7  2  0

+ 11  7  1  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  3 15  1  0

+  5 16  1  0

+  5 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+420-12-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  7                          1 V2000

+   -0.9403    0.7650    0.0000 C   0  0  0

+   -0.9403   -0.7650    0.0000 C   0  0  0

+    0.7045    0.0000    0.0000 S   0  0  0

+   -0.5510    2.0686    0.0000 H   0  0  0

+   -2.2865    0.9617    0.0000 H   0  0  0

+   -2.2865   -0.9617    0.0000 H   0  0  0

+   -0.5510   -2.0686    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+496-14-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+    0.1401    0.6929   -0.0703 C   0  0  0

+    0.1401   -0.6930   -0.0681 C   0  0  0

+    1.5809    1.1413   -0.1463 C   0  0  0

+   -1.0523    1.3837   -0.0040 C   0  0  0

+    1.5808   -1.1419   -0.1429 C   0  0  0

+   -1.0526   -1.3836   -0.0042 C   0  0  0

+    2.3711    0.0002    0.2352 O   0  0  0

+   -2.2476    0.6915    0.0648 C   0  0  0

+   -2.2481   -0.6912    0.0577 C   0  0  0

+    2.4899    1.6430    0.0000 H   0  0  0

+    1.1737    2.0963    0.0000 H   0  0  0

+   -1.0522    2.4219    0.0000 H   0  0  0

+    1.1735   -2.0969    0.0000 H   0  0  0

+    2.4898   -1.6435    0.0000 H   0  0  0

+   -1.0527   -2.4218    0.0000 H   0  0  0

+   -3.1470    1.2102    0.0000 H   0  0  0

+   -3.1477   -1.2095    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  6  9  2  0

+  5  7  1  0

+  8  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+65271-80-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 60 62                          1 V2000

+    0.7048   -0.5348   -0.0242 C   0  0  0

+   -0.7045   -0.5346    0.0307 C   0  0  0

+    1.3956    0.6811   -0.0528 C   0  0  0

+    1.4411   -1.8085   -0.0570 C   0  0  0

+   -1.3952    0.6815    0.0558 C   0  0  0

+   -1.4413   -1.8081    0.0607 C   0  0  0

+    0.6872    1.8846   -0.0271 C   0  0  0

+    2.7821    0.6917   -0.1063 N   0  0  0

+    0.7034   -3.0838   -0.0329 C   0  0  0

+    2.6570   -1.8086   -0.1045 O   0  0  0

+   -0.6866    1.8848    0.0264 C   0  0  0

+   -2.7816    0.6925    0.1102 N   0  0  0

+   -0.7041   -3.0836    0.0331 C   0  0  0

+   -2.6571   -1.8078    0.1087 O   0  0  0

+    3.5042    1.9660   -0.1363 C   0  0  0

+    1.3932   -4.2982   -0.0645 C   0  0  0

+   -3.5036    1.9669    0.1364 C   0  0  0

+   -1.3946   -4.2977    0.0615 C   0  0  0

+    5.0095    1.6979   -0.1939 C   0  0  0

+    0.6868   -5.4982   -0.0418 C   0  0  0

+    2.7486   -4.3085   -0.1169 O   0  0  0

+   -5.0088    1.6992    0.1960 C   0  0  0

+   -0.6888   -5.4980    0.0355 C   0  0  0

+   -2.7500   -4.3074    0.1147 O   0  0  0

+    5.7336    2.9756   -0.2240 N   0  0  0

+   -5.7327    2.9772    0.2223 N   0  0  0

+    7.1647    2.6486   -0.2786 C   0  0  0

+   -7.1638    2.6505    0.2791 C   0  0  0

+    7.9823    3.9414   -0.3123 C   0  0  0

+   -7.9813    3.9435    0.3090 C   0  0  0

+    7.7130    4.7061    0.8644 O   0  0  0

+   -7.7127    4.7042   -0.8705 O   0  0  0

+    1.2079    2.7951    0.0000 H   0  0  0

+    3.3136   -0.2125    0.0000 H   0  0  0

+   -1.2071    2.7954    0.0000 H   0  0  0

+   -3.3133   -0.2116    0.0000 H   0  0  0

+    3.8035    2.9713    0.0000 H   0  0  0

+    2.5391    2.3768    0.0000 H   0  0  0

+   -2.5385    2.3776    0.0000 H   0  0  0

+   -3.8027    2.9722    0.0000 H   0  0  0

+    4.7102    0.6926    0.0000 H   0  0  0

+    5.9746    1.2871    0.0000 H   0  0  0

+    1.2073   -6.4088    0.0000 H   0  0  0

+    3.7974   -4.3165    0.0000 H   0  0  0

+   -5.9740    1.2886    0.0000 H   0  0  0

+   -4.7097    0.6939    0.0000 H   0  0  0

+   -1.2097   -6.4084    0.0000 H   0  0  0

+   -3.7988   -4.3149    0.0000 H   0  0  0

+    5.3104    3.9353    0.0000 H   0  0  0

+   -5.3093    3.9368    0.0000 H   0  0  0

+    6.8172    1.6590    0.0000 H   0  0  0

+    8.1088    2.1916    0.0000 H   0  0  0

+   -8.1079    2.1936    0.0000 H   0  0  0

+   -6.8164    1.6608    0.0000 H   0  0  0

+    8.7230    3.1988    0.0000 H   0  0  0

+    8.8702    4.4998    0.0000 H   0  0  0

+   -8.8689    4.5024    0.0000 H   0  0  0

+   -8.7223    3.2012    0.0000 H   0  0  0

+    7.3646    5.6954    0.0000 H   0  0  0

+   -7.3635    5.6932    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

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+  5 11  2  0

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+  6 13  1  0

+  6 14  2  0

+  8 15  1  0

+  9 16  1  0

+ 12 17  1  0

+ 13 18  1  0

+ 15 19  1  0

+ 16 20  2  0

+ 16 21  1  0

+ 17 22  1  0

+ 18 23  2  0

+ 18 24  1  0

+ 19 25  1  0

+ 22 26  1  0

+ 25 27  1  0

+ 26 28  1  0

+ 27 29  1  0

+ 28 30  1  0

+ 29 31  1  0

+ 30 32  1  0

+  7 11  1  0

+  9 13  2  0

+ 20 23  1  0

+  7 33  1  0

+  8 34  1  0

+ 11 35  1  0

+ 12 36  1  0

+ 15 37  1  0

+ 15 38  1  0

+ 17 39  1  0

+ 17 40  1  0

+ 19 41  1  0

+ 19 42  1  0

+ 20 43  1  0

+ 21 44  1  0

+ 22 45  1  0

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+ 27 52  1  0

+ 28 53  1  0

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+ 29 55  1  0

+ 29 56  1  0

+ 30 57  1  0

+ 30 58  1  0

+ 31 59  1  0

+ 32 60  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96563-08-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    0.7786   -0.4800   -0.0359 C   0  0  0

+   -0.6987   -0.3400   -0.0419 C   0  0  0

+    1.3638    0.7741   -0.1852 C   0  0  0

+    1.5943   -1.6056    0.0941 C   0  0  0

+   -1.0366    1.0017   -0.1950 C   0  0  0

+   -1.7124   -1.2928    0.0754 C   0  0  0

+    0.2491    1.7855   -0.2947 C   0  0  0

+    2.7366    0.9020   -0.2091 C   0  0  0

+    2.9664   -1.4685    0.0674 C   0  0  0

+   -2.3607    1.3851   -0.2303 C   0  0  0

+   -3.0340   -0.9002    0.0390 C   0  0  0

+   -1.3627   -2.7493    0.2412 C   0  0  0

+    0.3377    2.7705    0.8728 C   0  0  0

+    3.5389   -0.2182   -0.0844 C   0  0  0

+   -3.3601    0.4356   -0.1134 C   0  0  0

+    1.1707   -2.5490    0.0000 H   0  0  0

+    1.2125    2.1615    0.0000 H   0  0  0

+    3.1660    1.8428    0.0000 H   0  0  0

+    3.5677   -2.3099    0.0000 H   0  0  0

+   -2.6055    2.3899    0.0000 H   0  0  0

+   -3.7831   -1.6132    0.0000 H   0  0  0

+   -2.3683   -2.9907    0.0000 H   0  0  0

+   -1.1213   -3.7549    0.0000 H   0  0  0

+   -0.3571   -2.5079    0.0000 H   0  0  0

+    1.3677    2.6778    0.0000 H   0  0  0

+    0.4304    3.8005    0.0000 H   0  0  0

+   -0.6923    2.8632    0.0000 H   0  0  0

+    4.5683   -0.1190    0.0000 H   0  0  0

+   -4.3524    0.7271    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+ 10 15  2  0

+  5  7  1  0

+  9 14  1  0

+ 11 15  1  0

+  4 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+331-39-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.1038   -0.1492   -0.0043 C   0  0  0

+   -1.1108   -1.1216   -0.0032 C   0  0  0

+   -0.4470    1.2079   -0.0026 C   0  0  0

+    1.3095   -0.5519   -0.0011 C   0  0  0

+   -2.4370   -0.7369   -0.0004 C   0  0  0

+   -1.7725    1.5825    0.0002 C   0  0  0

+    2.2797    0.3883   -0.0022 C   0  0  0

+   -2.7707    0.6170    0.0013 C   0  0  0

+   -3.4179   -1.6788    0.0002 O   0  0  0

+    3.6432   -0.0002    0.0009 C   0  0  0

+   -4.0759    0.9926    0.0040 O   0  0  0

+    4.6123    0.9387   -0.0002 O   0  0  0

+    3.9395   -1.1801    0.0045 O   0  0  0

+   -0.8618   -2.1269    0.0000 H   0  0  0

+    0.2954    1.9300    0.0000 H   0  0  0

+    1.5618   -1.5564    0.0000 H   0  0  0

+   -2.0254    2.5868    0.0000 H   0  0  0

+    2.0274    1.3928    0.0000 H   0  0  0

+   -4.1649   -2.3961    0.0000 H   0  0  0

+   -5.0712    1.2790    0.0000 H   0  0  0

+    5.3561    1.6593    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  5  8  2  0

+  5  9  1  0

+  7 10  1  0

+  8 11  1  0

+ 10 12  1  0

+ 10 13  2  0

+  6  8  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+130-26-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -1.6267    1.1776   -0.0023 C   0  0  0

+   -2.3389   -0.0472   -0.0018 C   0  0  0

+   -0.2167    1.1502   -0.0015 C   0  0  0

+   -2.2938    2.3350    0.0022 N   0  0  0

+   -1.6321   -1.2621   -0.0002 C   0  0  0

+   -3.7455   -0.0181   -0.0026 C   0  0  0

+    0.4361   -0.0498   -0.0003 C   0  0  0

+    0.4889    2.3115   -0.0014 O   0  0  0

+   -3.6046    2.3663    0.0069 C   0  0  0

+   -0.2695   -1.2507    0.0010 C   0  0  0

+   -2.4913   -2.7706    0.0009 Cl  0  0  0

+   -4.3652    1.1995   -0.0037 C   0  0  0

+    2.5308   -0.0843    0.0001 I   0  0  0

+   -4.3007   -0.9030    0.0000 H   0  0  0

+    1.0313    3.2043    0.0000 H   0  0  0

+   -4.0913    3.2906    0.0000 H   0  0  0

+    0.2531   -2.1552    0.0000 H   0  0  0

+   -5.4083    1.2553    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 10  1  0

+  9 12  2  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 12 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146795-46-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+   -2.4959   -0.5235   -0.4251 C   0  0  0

+   -3.5542    0.2040    0.1045 C   0  0  0

+   -1.2294    0.0598   -0.5337 N   0  0  0

+   -2.6969   -1.8330   -0.8411 C   0  0  0

+   -4.8033   -0.3749    0.2107 C   0  0  0

+   -3.3430    1.5982    0.5548 N   0  3  0

+   -0.1548   -0.5596   -0.0064 C   0  0  0

+   -3.9477   -2.4080   -0.7272 C   0  0  0

+   -5.0014   -1.6777   -0.2094 C   0  0  0

+   -3.8122    1.9736    1.6142 O   0  0  0

+   -2.7000    2.3699   -0.1341 O   0  5  0

+    1.1931   -0.0127   -0.2300 C   0  0  0

+   -0.2990   -1.5707    0.6545 O   0  0  0

+    2.3642   -0.6491    0.3189 C   0  0  0

+    1.3923    1.1286   -0.9791 C   0  0  0

+    3.5540   -0.0728    0.0584 C   0  0  0

+    3.1107    1.3373   -0.9352 S   0  0  0

+    4.9015   -0.5072    0.4908 N   0  3  0

+    5.8828    0.1358    0.1636 O   0  0  0

+    5.0289   -1.5077    1.1736 O   0  5  0

+   -1.1842    1.0503    0.0000 H   0  0  0

+   -1.9052   -2.4300    0.0000 H   0  0  0

+   -5.5963    0.2203    0.0000 H   0  0  0

+   -4.0344   -3.3957    0.0000 H   0  0  0

+   -5.9120   -2.0701    0.0000 H   0  0  0

+    2.3410   -1.6403    0.0000 H   0  0  0

+    0.7096    1.8477    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  2  0

+  6 11  1  0

+  7 12  1  0

+  7 13  2  0

+ 12 14  1  0

+ 12 15  2  0

+ 14 16  2  0

+ 15 17  1  0

+ 16 18  1  0

+ 18 19  2  0

+ 18 20  1  0

+  8  9  2  0

+ 16 17  1  0

+  3 21  1  0

+  4 22  1  0

+  5 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99-54-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.5307    0.2118    0.0037 C   0  0  0

+   -0.6201   -0.8279    0.0029 C   0  0  0

+   -1.0864    1.5211    0.0027 C   0  0  0

+   -2.9824   -0.0766   -0.0007 N   0  3  0

+    0.7369   -0.5588    0.0012 C   0  0  0

+    0.2689    1.7917    0.0011 C   0  0  0

+   -3.7853    0.8393    0.0000 O   0  0  0

+   -3.3742   -1.2299   -0.0050 O   0  5  0

+    1.1819    0.7522    0.0003 C   0  0  0

+    1.8812   -1.8643    0.0008 Cl  0  0  0

+    2.8844    1.0916   -0.0023 Cl  0  0  0

+   -0.9542   -1.8102    0.0000 H   0  0  0

+   -1.7708    2.3009    0.0000 H   0  0  0

+    0.6017    2.7745    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  9 11  1  0

+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+135086-92-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -2.1400   -0.5861   -0.0007 C   0  0  0

+   -3.6102   -0.6019   -0.0010 C   0  0  0

+   -1.7612    0.7554    0.0005 C   0  0  0

+   -1.2066   -1.5508    0.0035 N   0  0  0

+   -4.0221    0.7418    0.0002 C   0  0  0

+   -4.5617   -1.6223   -0.0024 C   0  0  0

+   -2.8965    1.5374    0.0010 N   0  0  0

+   -0.3808    1.0680    0.0010 C   0  0  0

+    0.0489   -1.2733    0.0026 N   0  0  0

+   -5.3838    1.0356    0.0002 C   0  0  0

+   -5.8926   -1.3119   -0.0028 C   0  0  0

+    0.5067    0.0490    0.0003 N   0  0  0

+   -0.0020    2.2276    0.0017 O   0  0  0

+   -6.3061    0.0129   -0.0009 C   0  0  0

+    1.8820    0.3158    0.0007 N   0  0  0

+    2.7341   -0.6652    0.0000 C   0  0  0

+    4.1811   -0.3844    0.0005 C   0  0  0

+    5.1003   -1.4367   -0.0003 C   0  0  0

+    4.6402    0.9355   -0.0041 C   0  0  0

+    6.4529   -1.1663    0.0002 C   0  0  0

+    5.9954    1.1905   -0.0036 C   0  0  0

+    6.9001    0.1431    0.0014 C   0  0  0

+   -4.2593   -2.6153    0.0000 H   0  0  0

+   -2.9028    2.5754    0.0000 H   0  0  0

+   -5.7027    2.0234    0.0000 H   0  0  0

+   -6.5992   -2.0723    0.0000 H   0  0  0

+   -7.3201    0.2350    0.0000 H   0  0  0

+    2.3958   -1.6465    0.0000 H   0  0  0

+    4.7661   -2.4195    0.0000 H   0  0  0

+    3.9628    1.7220    0.0000 H   0  0  0

+    7.1370   -1.9470    0.0000 H   0  0  0

+    6.3378    2.1704    0.0000 H   0  0  0

+    7.9191    0.3408    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+ 16 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+ 20 31  1  0

+ 21 32  1  0

+ 22 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+38083-17-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 38                          1 V2000

+   -1.2050    0.0393   -0.0413 C   0  0  0

+   -1.4057   -1.4033    0.1163 N   0  0  0

+   -0.4068    0.2853   -1.2008 O   0  0  0

+   -2.5413    0.7182   -0.1983 C   0  0  0

+   -1.5452   -2.0796    1.2982 C   0  0  0

+   -1.4937   -2.3134   -0.8775 C   0  0  0

+    0.8898    0.2825   -0.7929 C   0  0  0

+   -2.7856    2.0587    0.4454 C   0  0  0

+   -3.4163    0.1880   -0.8398 O   0  0  0

+   -1.7080   -3.3795    0.9864 C   0  0  0

+   -1.6724   -3.4934   -0.3495 N   0  0  0

+    1.9070    0.4977   -1.7109 C   0  0  0

+    1.1971    0.0701    0.5433 C   0  0  0

+   -4.2032    2.5315    0.1168 C   0  0  0

+   -2.6289    1.9324    1.9621 C   0  0  0

+   -1.7728    3.0733   -0.0892 C   0  0  0

+    3.2244    0.4949   -1.2942 C   0  0  0

+    2.5153    0.0681    0.9560 C   0  0  0

+    3.5291    0.2778    0.0376 C   0  0  0

+    5.1851    0.2743    0.5586 Cl  0  0  0

+   -1.1285    0.9311    0.0000 H   0  0  0

+   -2.4283   -1.9335    0.0000 H   0  0  0

+   -0.6054   -2.4235    0.0000 H   0  0  0

+   -2.5995   -3.4592    0.0000 H   0  0  0

+    1.8148    1.3880    0.0000 H   0  0  0

+    0.9299   -0.7842    0.0000 H   0  0  0

+   -3.9200    3.3806    0.0000 H   0  0  0

+   -5.0523    2.8147    0.0000 H   0  0  0

+   -4.4864    1.6824    0.0000 H   0  0  0

+   -3.1906    1.2355    0.0000 H   0  0  0

+   -1.9320    1.3707    0.0000 H   0  0  0

+   -2.0672    2.6293    0.0000 H   0  0  0

+   -1.1393    2.4409    0.0000 H   0  0  0

+   -1.1404    3.7068    0.0000 H   0  0  0

+   -2.4063    3.7057    0.0000 H   0  0  0

+    3.4980    1.3472    0.0000 H   0  0  0

+    2.6058   -0.8224    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+963-89-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 38                          1 V2000

+    0.6942    0.1587    0.0028 C   0  0  0

+    0.2708   -1.1956    0.0000 C   0  0  0

+    2.1372    0.4475    0.0024 C   0  0  0

+   -0.1770    1.1556    0.0003 N   0  0  0

+   -1.0913   -1.5002    0.0001 C   0  0  0

+    1.2594   -2.2714   -0.0036 C   0  0  0

+    3.0583   -0.6202   -0.0007 C   0  0  0

+    2.6034    1.7640    0.0046 C   0  0  0

+   -1.4888    0.9354   -0.0046 C   0  0  0

+   -2.0011   -0.4376    0.0031 C   0  0  0

+   -1.5672   -2.9301   -0.0024 C   0  0  0

+    2.5790   -1.9994   -0.0040 C   0  0  0

+    4.4318   -0.3422   -0.0012 C   0  0  0

+    3.9584    2.0057    0.0036 C   0  0  0

+   -2.4136    1.9976   -0.0078 C   0  0  0

+   -3.3920   -0.6496    0.0040 C   0  0  0

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+   -3.7458    1.7275   -0.0133 C   0  0  0

+   -4.2306    0.4209    0.0075 C   0  0  0

+   -5.7197    0.1888    0.0078 C   0  0  0

+    0.9372   -3.2699    0.0000 H   0  0  0

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+   -1.8985   -3.9256    0.0000 H   0  0  0

+   -0.5717   -3.2614    0.0000 H   0  0  0

+    3.2706   -2.7883    0.0000 H   0  0  0

+    5.1269   -1.1281    0.0000 H   0  0  0

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+   -2.0764    2.9911    0.0000 H   0  0  0

+   -3.7787   -1.6249    0.0000 H   0  0  0

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+   -4.4279    2.5247    0.0000 H   0  0  0

+   -5.8813    1.2254    0.0000 H   0  0  0

+   -6.7563    0.0272    0.0000 H   0  0  0

+   -5.5581   -0.8478    0.0000 H   0  0  0

+  1  2  2  0

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+ 17 31  1  0

+ 18 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+610-48-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -2.5907   -2.4639    0.0001 C   0  0  0

+   -2.3924   -0.9700    0.0012 C   0  0  0

+   -1.0901   -0.4264    0.0010 C   0  0  0

+   -3.4655   -0.1382   -0.0031 C   0  0  0

+   -0.9354    1.0321    0.0016 C   0  0  0

+    0.0339   -1.2508    0.0006 C   0  0  0

+   -3.3184    1.2489   -0.0027 C   0  0  0

+    0.3364    1.6025    0.0009 C   0  0  0

+   -2.0946    1.8370    0.0025 C   0  0  0

+    1.3053   -0.6803    0.0008 C   0  0  0

+    1.4599    0.7782   -0.0004 C   0  0  0

+    2.4651   -1.4851   -0.0001 C   0  0  0

+    2.7625    1.3222   -0.0006 C   0  0  0

+    3.6884   -0.8969   -0.0003 C   0  0  0

+    3.8355    0.4907   -0.0014 C   0  0  0

+   -3.6278   -2.3262    0.0000 H   0  0  0

+   -2.7284   -3.5010    0.0000 H   0  0  0

+   -1.5536   -2.6016    0.0000 H   0  0  0

+   -4.4279   -0.5484    0.0000 H   0  0  0

+   -0.0763   -2.2911    0.0000 H   0  0  0

+   -4.1733    1.8518    0.0000 H   0  0  0

+    0.4468    2.6428    0.0000 H   0  0  0

+   -2.0115    2.8799    0.0000 H   0  0  0

+    2.3823   -2.5280    0.0000 H   0  0  0

+    2.9000    2.3593    0.0000 H   0  0  0

+    4.5434   -1.4997    0.0000 H   0  0  0

+    4.7979    0.9009    0.0000 H   0  0  0

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+  8 22  1  0

+  9 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+149-29-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+    0.2420    0.8955   -0.1149 C   0  0  0

+   -0.0448   -0.5246    0.1920 C   0  0  0

+    1.5725    1.0284   -0.1769 O   0  0  0

+   -0.7844    1.7473   -0.2891 C   0  0  0

+    1.1340   -1.1475    0.2636 C   0  0  0

+   -1.4625   -0.9994    0.3771 C   0  0  0

+    2.1443   -0.1777    0.0320 C   0  0  0

+   -2.1737    1.1549   -0.1750 C   0  0  0

+   -2.2317    0.1315    0.8098 O   0  0  0

+   -1.9729   -1.4732   -0.8707 O   0  0  0

+    3.3414   -0.3986    0.0234 O   0  0  0

+   -0.6398    2.7388    0.0000 H   0  0  0

+    1.2732   -2.1397    0.0000 H   0  0  0

+   -0.9511   -1.8610    0.0000 H   0  0  0

+   -2.4214    2.1258    0.0000 H   0  0  0

+   -3.1710    1.0583    0.0000 H   0  0  0

+   -2.7072   -2.1549    0.0000 H   0  0  0

+  1  2  1  0

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+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+  8 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+215-58-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+   -0.2641    0.7070   -0.0036 C   0  0  0

+   -0.2635   -0.7096   -0.0030 C   0  0  0

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+   -1.4592   -1.4080   -0.0039 C   0  0  0

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+    0.1291   -3.3703    0.0000 H   0  0  0

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+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+58086-32-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 45                          1 V2000

+    2.2528    0.2193    0.1226 C   0  0  0

+    0.8866    0.3740   -0.0911 C   0  0  0

+    3.3621    1.2439    0.2440 C   0  0  1

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+    0.0892   -0.7828   -0.1189 C   0  0  0

+    0.4046    1.6056   -0.2875 O   0  0  0

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+   -1.8406    0.7687   -0.0261 C   0  0  0

+   -2.1158   -1.5303   -0.5651 O   0  0  0

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+  8 15  2  0

+ 11 16  1  0

+ 11 17  2  0

+ 12 18  1  0

+ 13 19  1  0

+ 16 20  1  0

+ 18 21  1  0

+ 19 22  2  0

+ 20 23  2  0

+ 20 24  1  0

+ 24 25  1  0

+ 24 26  2  0

+ 25 27  1  0

+  7  9  1  0

+ 10 12  2  0

+ 13 16  2  0

+ 14 15  1  0

+ 22 23  1  0

+  3 28  1  0

+  7 29  1  0

+  8 30  1  0

+ 10 31  1  0

+ 15 32  1  0

+ 19 33  1  0

+ 21 34  1  0

+ 21 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+ 23 38  1  0

+ 27 39  1  0

+ 27 40  1  0

+ 27 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+641-38-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    0.9135   -0.3737    0.0313 C   0  0  0

+   -0.5593   -0.4700    0.0406 C   0  0  0

+    1.5076    0.8828    0.2329 C   0  0  0

+    1.7098   -1.4971   -0.1777 C   0  0  0

+   -1.2947    0.7396   -0.0041 C   0  0  0

+   -1.2274   -1.6810    0.0910 C   0  0  0

+    0.7298    1.9764    0.4407 O   0  0  0

+    2.8882    0.9952    0.2213 C   0  0  0

+    3.0819   -1.3721   -0.1847 C   0  0  0

+    1.0725   -2.8454   -0.3951 C   0  0  0

+   -0.5341    1.9957   -0.0531 C   0  0  0

+   -2.6911    0.7076   -0.0010 C   0  0  0

+   -2.6165   -1.6989    0.0958 C   0  0  0

+    3.6723   -0.1286    0.0155 C   0  0  0

+   -1.0174    3.0112   -0.5167 O   0  0  0

+   -3.3419   -0.5144    0.0486 C   0  0  0

+   -3.4029    1.8616   -0.0456 O   0  0  0

+   -3.2724   -2.8862    0.1459 O   0  0  0

+    5.0258   -0.0145    0.0048 O   0  0  0

+   -0.6943   -2.5708    0.0000 H   0  0  0

+    3.3302    1.9336    0.0000 H   0  0  0

+    3.6754   -2.2228    0.0000 H   0  0  0

+    0.1347   -2.4021    0.0000 H   0  0  0

+    0.6292   -3.7832    0.0000 H   0  0  0

+    2.0103   -3.2887    0.0000 H   0  0  0

+   -4.3787   -0.5456    0.0000 H   0  0  0

+   -3.9475    2.7445    0.0000 H   0  0  0

+   -3.7740   -3.7942    0.0000 H   0  0  0

+    6.0594    0.0726    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  8 14  2  0

+ 11 15  2  0

+ 12 16  1  0

+ 12 17  1  0

+ 13 18  1  0

+ 14 19  1  0

+  7 11  1  0

+  9 14  1  0

+ 13 16  2  0

+  6 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+27532-75-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.9280    0.3942   -0.0039 C   0  0  0

+   -0.8223   -1.0686   -0.0024 C   0  0  0

+    0.2225    1.1804   -0.0031 C   0  0  0

+   -2.2118    0.9814   -0.0001 C   0  0  0

+    0.4292   -1.6813   -0.0003 C   0  0  0

+   -2.0083   -1.8343   -0.0027 C   0  0  0

+    1.4744    0.5677   -0.0010 C   0  0  0

+    0.1139    2.6835   -0.0052 C   0  0  0

+   -3.3119    0.1862    0.0047 C   0  0  0

+    1.5801   -0.8949    0.0005 C   0  0  0

+   -3.2113   -1.2056   -0.0044 C   0  0  0

+    2.6604    1.3332    0.0008 C   0  0  0

+   -4.6776    0.8232    0.0087 C   0  0  0

+    2.8636   -1.4822    0.0021 C   0  0  0

+    3.8634    0.7045    0.0039 C   0  0  0

+    3.9639   -0.6872    0.0024 C   0  0  0

+   -2.3147    2.0229    0.0000 H   0  0  0

+    0.5046   -2.7251    0.0000 H   0  0  0

+   -1.9603   -2.8797    0.0000 H   0  0  0

+    1.1577    2.7589    0.0000 H   0  0  0

+    0.0385    3.7273    0.0000 H   0  0  0

+   -0.9299    2.6081    0.0000 H   0  0  0

+   -4.0863   -1.7797    0.0000 H   0  0  0

+    2.6125    2.3786    0.0000 H   0  0  0

+   -4.2352    1.7716    0.0000 H   0  0  0

+   -5.6260    1.2656    0.0000 H   0  0  0

+   -5.1200   -0.1252    0.0000 H   0  0  0

+    2.9663   -2.5237    0.0000 H   0  0  0

+    4.7384    1.2786    0.0000 H   0  0  0

+    4.9123   -1.1297    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 12 15  2  0

+ 14 16  2  0

+  7 10  2  0

+  9 11  1  0

+ 15 16  1  0

+  4 17  1  0

+  5 18  1  0

+  6 19  1  0

+  8 20  1  0

+  8 21  1  0

+  8 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2358-84-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 34                          1 V2000

+   -2.7082   -0.5124    0.0791 O   0  0  0

+   -3.7205    0.3295    0.3680 C   0  0  0

+   -2.1412   -1.3504    1.1206 C   0  0  0

+   -4.2943    1.1776   -0.6860 C   0  0  0

+   -4.1586    0.3872    1.5001 O   0  0  0

+   -1.0164   -2.2044    0.5321 C   0  0  0

+   -3.7510    1.1061   -2.0899 C   0  0  0

+   -5.2937    2.0089   -0.4008 C   0  0  0

+    0.0000   -1.3525    0.0001 O   0  0  0

+    1.0165   -2.2045   -0.5317 C   0  0  0

+    2.1413   -1.3505   -1.1204 C   0  0  0

+    2.7082   -0.5123   -0.0790 O   0  0  0

+    3.7205    0.3296   -0.3680 C   0  0  0

+    4.2942    1.1779    0.6859 C   0  0  0

+    4.1586    0.3871   -1.5002 O   0  0  0

+    3.7510    1.1065    2.0897 C   0  0  0

+    5.2936    2.0091    0.4006 C   0  0  0

+   -2.9986   -1.5065    0.0000 H   0  0  0

+   -2.3438   -2.1980    0.0000 H   0  0  0

+   -1.5937   -2.8573    0.0000 H   0  0  0

+   -0.4084   -2.8287    0.0000 H   0  0  0

+   -3.8647    0.2421    0.0000 H   0  0  0

+   -2.8870    0.9924    0.0000 H   0  0  0

+   -3.6373    1.9701    0.0000 H   0  0  0

+   -5.1461    2.8678    0.0000 H   0  0  0

+   -6.1113    1.7073    0.0000 H   0  0  0

+    0.4085   -2.8288    0.0000 H   0  0  0

+    1.5938   -2.8574    0.0000 H   0  0  0

+    2.3440   -2.1981    0.0000 H   0  0  0

+    2.9987   -1.5065    0.0000 H   0  0  0

+    3.6374    1.9706    0.0000 H   0  0  0

+    2.8869    0.9929    0.0000 H   0  0  0

+    3.8646    0.2424    0.0000 H   0  0  0

+    6.1112    1.7075    0.0000 H   0  0  0

+    5.1460    2.8680    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  6  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+ 13 15  2  0

+ 14 16  1  0

+ 14 17  2  0

+  3 18  1  0

+  3 19  1  0

+  6 20  1  0

+  6 21  1  0

+  7 22  1  0

+  7 23  1  0

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+  8 25  1  0

+  8 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 11 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+123-05-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 24                          1 V2000

+    0.9620   -0.2012    0.0648 C   0  0  0

+   -0.3542   -0.8732   -0.3316 C   0  0  0

+    2.1360   -1.0281   -0.4632 C   0  0  0

+    1.0169    1.1838   -0.5265 C   0  0  0

+   -1.5282   -0.0463    0.1964 C   0  0  0

+    3.1310   -1.2831    0.6707 C   0  0  0

+    1.1254    2.1451    0.1963 O   0  0  0

+   -2.8443   -0.7183   -0.2000 C   0  0  0

+   -4.0184    0.1086    0.3280 C   0  0  0

+    1.9276    0.2757    0.0000 H   0  0  0

+   -1.1080   -1.6424    0.0000 H   0  0  0

+    0.2836   -1.7410    0.0000 H   0  0  0

+    1.2204   -1.5951    0.0000 H   0  0  0

+    2.2989   -2.0927    0.0000 H   0  0  0

+   -0.0570    1.2656    0.0000 H   0  0  0

+   -0.7744    0.7229    0.0000 H   0  0  0

+   -2.1660    0.8215    0.0000 H   0  0  0

+    2.8636   -2.3264    0.0000 H   0  0  0

+    4.1743   -1.5505    0.0000 H   0  0  0

+    3.3984   -0.2398    0.0000 H   0  0  0

+   -3.5981   -1.4875    0.0000 H   0  0  0

+   -2.2065   -1.5861    0.0000 H   0  0  0

+   -3.3983    0.9891    0.0000 H   0  0  0

+   -4.8989    0.7287    0.0000 H   0  0  0

+   -4.6385   -0.7719    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  8  9  1  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  3 13  1  0

+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  6 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+  9 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+15176-29-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+    0.9482   -0.7910    0.4304 C   0  0  2

+   -0.4926   -0.5495    0.3206 N   0  0  0

+    1.6281    0.4585    0.6799 O   0  0  0

+    1.4949   -1.2726   -0.9318 C   0  0  0

+   -0.9547    0.7270    0.1498 C   0  0  0

+   -1.3486   -1.5856    0.3832 C   0  0  0

+    2.9905    0.2425    0.2519 C   0  0  1

+    2.8693   -0.5771   -1.0519 C   0  0  1

+   -2.2826    0.9495    0.0486 C   0  0  0

+   -2.6770   -1.3924    0.2852 N   0  0  0

+   -0.9160   -2.7124    0.5300 O   0  0  0

+    3.6493    1.5895   -0.0519 C   0  0  0

+    3.9012   -1.5649   -1.0913 O   0  0  0

+   -3.1727   -0.1491    0.1219 C   0  0  0

+   -2.8103    2.3485   -0.1393 C   0  0  0

+    3.6802    2.3833    1.1360 O   0  0  0

+   -4.3745    0.0267    0.0336 O   0  0  0

+   -2.9069    2.6606   -1.6340 C   0  0  0

+    0.5143   -1.7028    0.0000 H   0  0  0

+    0.7370   -1.9399    0.0000 H   0  0  0

+    2.0611   -2.1088    0.0000 H   0  0  0

+   -0.3082    1.5028    0.0000 H   0  0  0

+    3.9550   -0.0567    0.0000 H   0  0  0

+    3.8246   -0.2497    0.0000 H   0  0  0

+   -3.3024   -2.1852    0.0000 H   0  0  0

+    4.3234    0.8377    0.0000 H   0  0  0

+    4.5993    1.9320    0.0000 H   0  0  0

+    4.6307   -2.2632    0.0000 H   0  0  0

+   -3.7993    2.5523    0.0000 H   0  0  0

+   -3.4660    1.5805    0.0000 H   0  0  0

+    3.7195    3.3923    0.0000 H   0  0  0

+   -1.9422    2.9592    0.0000 H   0  0  0

+   -3.2055    3.6253    0.0000 H   0  0  0

+   -3.8716    2.3620    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  6 11  2  0

+  7 12  1  0

+  8 13  1  0

+  9 14  1  0

+  9 15  1  0

+ 12 16  1  0

+ 14 17  2  0

+ 15 18  1  0

+  7  8  1  0

+ 10 14  1  0

+  1 19  1  0

+  4 20  1  0

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+  8 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+58-93-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -1.2743    0.0217   -0.0288 C   0  0  0

+   -1.2038   -1.3607   -0.0294 C   0  0  0

+   -0.1084    0.7712   -0.0350 C   0  0  0

+   -2.8201    0.8696   -0.0061 S   0  0  0

+    0.0447   -1.9843   -0.0185 C   0  0  0

+   -2.3354   -2.1757   -0.0580 N   0  0  0

+    1.1244    0.1504   -0.0301 C   0  0  0

+   -3.8375   -0.3749   -0.4141 N   0  0  0

+   -3.0912    1.1950    1.3503 O   0  0  0

+   -2.8113    1.7710   -1.1046 O   0  0  0

+    1.2006   -1.2318   -0.0188 C   0  0  0

+   -3.6614   -1.6601    0.2836 C   0  0  0

+    2.5985    1.1156   -0.0382 S   0  0  0

+    2.7489   -2.0168   -0.0045 Cl  0  0  0

+    3.4457    0.7369    1.3334 N   0  0  0

+    3.3764    0.6233   -1.1207 O   0  0  0

+    2.1787    2.4630    0.1270 O   0  0  0

+   -0.1628    1.8086    0.0000 H   0  0  0

+    0.1038   -3.0215    0.0000 H   0  0  0

+   -2.2042   -3.2063    0.0000 H   0  0  0

+   -4.8375   -0.0932    0.0000 H   0  0  0

+   -4.6997   -1.6260    0.0000 H   0  0  0

+   -3.8697   -2.6779    0.0000 H   0  0  0

+    3.5528   -0.2964    0.0000 H   0  0  0

+    4.2871    1.3463    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  4 10  2  0

+  5 11  2  0

+  6 12  1  0

+  7 13  1  0

+ 11 14  1  0

+ 13 15  1  0

+ 13 16  2  0

+ 13 17  2  0

+  7 11  1  0

+  8 12  1  0

+  3 18  1  0

+  5 19  1  0

+  6 20  1  0

+  8 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+89-83-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.6324    0.1098    0.0024 C   0  0  0

+    0.1419   -1.0416   -0.0003 C   0  0  0

+   -0.0240    1.3498    0.0040 C   0  0  0

+   -2.1359    0.0075   -0.0025 C   0  0  0

+    1.5256   -0.9441   -0.0015 C   0  0  0

+   -0.4543   -2.2628   -0.0014 O   0  0  0

+    1.3556    1.4443    0.0028 C   0  0  0

+   -2.6975    0.6869    1.2480 C   0  0  0

+   -2.6899    0.6980   -1.2504 C   0  0  0

+    2.1293    0.2987    0.0001 C   0  0  0

+    3.6326    0.4054   -0.0007 C   0  0  0

+   -0.6021    2.2104    0.0000 H   0  0  0

+   -2.5454   -0.9450    0.0000 H   0  0  0

+    2.1063   -1.8030    0.0000 H   0  0  0

+   -0.9092   -3.1945    0.0000 H   0  0  0

+    1.8105    2.3760    0.0000 H   0  0  0

+   -1.8984    1.3475    0.0000 H   0  0  0

+   -3.3581    1.4860    0.0000 H   0  0  0

+   -3.4966    0.0263    0.0000 H   0  0  0

+   -1.8812    1.3468    0.0000 H   0  0  0

+   -3.3387    1.5067    0.0000 H   0  0  0

+   -3.4986    0.0492    0.0000 H   0  0  0

+    3.7060   -0.6288    0.0000 H   0  0  0

+    4.6668    0.4788    0.0000 H   0  0  0

+    3.5592    1.4396    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  4  9  1  0

+  5 10  1  0

+ 10 11  1  0

+  7 10  2  0

+  3 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2457-47-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+    0.0002   -0.6676   -0.0004 C   0  0  0

+   -1.1917    0.0428   -0.0003 C   0  0  0

+    1.1917    0.0427   -0.0003 C   0  0  0

+   -1.1520    1.4254    0.0000 C   0  0  0

+   -2.7133   -0.7929    0.0001 Cl  0  0  0

+    1.1517    1.4257    0.0000 C   0  0  0

+    2.7134   -0.7928    0.0001 Cl  0  0  0

+    0.0000    2.0673    0.0001 N   0  0  0

+    0.0002   -1.7066    0.0000 H   0  0  0

+   -2.0402    1.9646    0.0000 H   0  0  0

+    2.0398    1.9650    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  2  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  8  2  0

+  1  9  1  0

+  4 10  1  0

+  6 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+129018-59-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    0.6946    0.1939   -0.0468 C   0  0  0

+    1.0036   -1.1506    0.2310 C   0  0  0

+    1.9038    0.8467   -0.1805 N   0  0  0

+   -0.6320    0.5891   -0.1245 C   0  0  0

+    2.3568   -1.2435    0.2513 N   0  0  0

+    0.0271   -2.0377    0.4128 N   0  0  0

+    2.8823   -0.0766    0.0109 C   0  0  0

+    2.0960    2.2690   -0.4743 C   0  0  0

+   -1.6190   -0.3766    0.0790 C   0  0  0

+   -1.2389   -1.6951    0.3406 C   0  0  0

+    4.3347    0.2034   -0.0460 N   0  3  0

+   -3.0546   -0.0093    0.0080 C   0  0  0

+    4.8069    1.1086    0.6182 O   0  0  0

+    5.0576   -0.4713   -0.7572 O   0  5  0

+   -3.9679   -0.8707   -0.5973 C   0  0  0

+   -3.4957    1.1957    0.5511 C   0  0  0

+   -5.3020   -0.5239   -0.6606 C   0  0  0

+   -4.8326    1.5324    0.4821 C   0  0  0

+   -5.7336    0.6763   -0.1247 C   0  0  0

+   -0.8763    1.5766    0.0000 H   0  0  0

+    3.1041    2.1328    0.0000 H   0  0  0

+    2.2322    3.2771    0.0000 H   0  0  0

+    1.0879    2.4052    0.0000 H   0  0  0

+   -1.9523   -2.4203    0.0000 H   0  0  0

+   -3.7153   -1.8561    0.0000 H   0  0  0

+   -2.8148    1.9515    0.0000 H   0  0  0

+   -5.9879   -1.2752    0.0000 H   0  0  0

+   -5.0907    2.5164    0.0000 H   0  0  0

+   -6.7234    0.9111    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  6 10  1  0

+  7 11  1  0

+  9 12  1  0

+ 11 13  2  0

+ 11 14  1  0

+ 12 15  1  0

+ 12 16  2  0

+ 15 17  2  0

+ 16 18  1  0

+ 17 19  1  0

+  5  7  2  0

+  9 10  2  0

+ 18 19  2  0

+  4 20  1  0

+  8 21  1  0

+  8 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+73-49-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    1.3087    0.8595   -0.1619 C   0  0  0

+    1.1242   -0.5348   -0.1304 C   0  0  0

+    2.6099    1.3461   -0.2160 N   0  0  0

+    0.2120    1.7024   -0.1332 C   0  0  0

+   -0.1636   -1.0617   -0.0657 C   0  0  0

+    2.3155   -1.4010   -0.1720 C   0  0  0

+    3.6813    0.5522    0.3978 C   0  0  0

+   -1.0616    1.1662   -0.0692 C   0  0  0

+   -1.2467   -0.2087   -0.0374 C   0  0  0

+    3.5321   -0.8594    0.0446 N   0  0  0

+    2.2034   -2.5905   -0.3987 O   0  0  0

+    5.0382    1.0603   -0.0939 C   0  0  0

+   -2.4394    2.2216   -0.0324 Cl  0  0  0

+   -2.8780   -0.8695    0.0445 S   0  0  0

+    6.1549    0.2328    0.5458 C   0  0  0

+   -3.5757   -0.2953    1.4323 N   0  0  0

+   -3.5930   -0.2664   -1.0252 O   0  0  0

+   -2.7188   -2.2676    0.2424 O   0  0  0

+    2.7552    2.3778    0.0000 H   0  0  0

+    0.3454    2.7357    0.0000 H   0  0  0

+   -0.3083   -2.0935    0.0000 H   0  0  0

+    3.8264    1.5840    0.0000 H   0  0  0

+    4.3748   -1.4721    0.0000 H   0  0  0

+    5.8066    1.7640    0.0000 H   0  0  0

+    4.4937    1.9486    0.0000 H   0  0  0

+    5.5346   -0.6043    0.0000 H   0  0  0

+    6.9920   -0.3875    0.0000 H   0  0  0

+    6.7752    1.0699    0.0000 H   0  0  0

+   -3.4046    0.7325    0.0000 H   0  0  0

+   -4.5513   -0.6610    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6 10  1  0

+  6 11  2  0

+  7 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 12 15  1  0

+ 14 16  1  0

+ 14 17  2  0

+ 14 18  2  0

+  7 10  1  0

+  8  9  1  0

+  3 19  1  0

+  4 20  1  0

+  5 21  1  0

+  7 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+655-86-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.4820    0.7350   -0.0044 C   0  0  0

+   -0.4820   -0.7350   -0.0014 C   0  0  0

+    0.6661    1.4030   -0.0046 N   0  0  0

+   -1.7169    1.4163   -0.0013 C   0  0  0

+    0.6661   -1.4029    0.0012 N   0  0  0

+   -1.7169   -1.4163   -0.0009 C   0  0  0

+    1.8157    0.7333   -0.0019 C   0  0  0

+   -2.8788    0.7057    0.0045 C   0  0  0

+    1.8156   -0.7332    0.0010 C   0  0  0

+   -2.8788   -0.7057   -0.0031 C   0  0  0

+    3.0528    1.4109   -0.0016 C   0  0  0

+   -4.0942    1.3871    0.0076 N   0  0  0

+    3.0527   -1.4109    0.0034 C   0  0  0

+   -4.0943   -1.3871   -0.0030 N   0  0  0

+    4.2083    0.6975    0.0014 C   0  0  0

+    4.2083   -0.6975    0.0028 C   0  0  0

+   -1.7403    2.4611    0.0000 H   0  0  0

+   -1.7403   -2.4611    0.0000 H   0  0  0

+    3.0800    2.4556    0.0000 H   0  0  0

+   -4.1074    2.4321    0.0000 H   0  0  0

+   -4.9926    0.8532    0.0000 H   0  0  0

+    3.0798   -2.4556    0.0000 H   0  0  0

+   -4.9927   -0.8532    0.0000 H   0  0  0

+   -4.1075   -2.4321    0.0000 H   0  0  0

+    5.1210    1.2066    0.0000 H   0  0  0

+    5.1210   -1.2066    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 11 15  2  0

+ 13 16  2  0

+  7  9  2  0

+  8 10  1  0

+ 15 16  1  0

+  4 17  1  0

+  6 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109143-18-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -0.6520   -0.0569    0.0856 C   0  0  0

+   -1.6499   -0.3263    1.0332 C   0  0  0

+    0.6878   -0.0969    0.4737 C   0  0  0

+   -1.2697    0.1962   -1.0866 O   0  0  0

+   -1.3020   -0.6313    2.3538 C   0  0  0

+   -2.9217   -0.2027    0.3111 C   0  0  0

+    1.6970    0.1703   -0.4611 N   0  0  0

+    1.0188   -0.4001    1.7824 C   0  0  0

+   -2.6048    0.1068   -0.9534 C   0  0  0

+    0.0298   -0.6656    2.7188 C   0  0  0

+   -2.2697   -0.8921    3.2729 O   0  0  0

+    2.4405    1.3333    0.0413 C   0  0  0

+    2.6213   -0.9707   -0.4221 C   0  0  0

+   -3.5824    0.3248   -2.0437 N   0  3  0

+   -1.6039   -1.1637    4.5079 C   0  0  0

+    1.7646    2.6182   -0.4415 C   0  0  0

+    2.1387   -2.0514   -1.3916 C   0  0  0

+   -4.7754    0.2203   -1.8218 O   0  0  0

+   -3.1936    0.6086   -3.1625 O   0  5  0

+    2.6772    4.0457    0.1751 Cl  0  0  0

+    3.2732   -3.4519   -1.3438 Cl  0  0  0

+   -3.7097   -0.4800    0.0000 H   0  0  0

+    1.8303   -0.5984    0.0000 H   0  0  0

+    0.1284   -1.4951    0.0000 H   0  0  0

+    3.0566    0.7692    0.0000 H   0  0  0

+    3.1020    1.8434    0.0000 H   0  0  0

+    3.3216   -1.4261    0.0000 H   0  0  0

+    3.1804   -0.3501    0.0000 H   0  0  0

+   -1.9194   -1.9371    0.0000 H   0  0  0

+   -0.8305   -1.4792    0.0000 H   0  0  0

+   -1.2884   -0.3903    0.0000 H   0  0  0

+    1.1485    3.1823    0.0000 H   0  0  0

+    1.1031    2.1081    0.0000 H   0  0  0

+    1.4384   -1.5960    0.0000 H   0  0  0

+    1.5796   -2.6720    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  7 12  1  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 13 17  1  0

+ 14 18  2  0

+ 14 19  1  0

+ 16 20  1  0

+ 17 21  1  0

+  6  9  2  0

+  8 10  1  0

+  6 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 12 25  1  0

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+ 13 27  1  0

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+ 15 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6203-18-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+    3.4037   -0.3220    0.0022 N   0  0  0

+    3.8560   -1.7154    0.0030 C   0  0  0

+    4.3843    0.7664   -0.0046 C   0  0  0

+    2.0441   -0.0325    0.0021 C   0  0  0

+    1.6165    1.2930    0.0013 C   0  0  0

+    1.1134   -1.0693   -0.0031 C   0  0  0

+    0.2817    1.5822    0.0007 C   0  0  0

+   -0.2231   -0.7898   -0.0037 C   0  0  0

+   -0.6582    0.5428    0.0009 C   0  0  0

+   -2.0929    0.8482    0.0003 C   0  0  0

+   -3.0008   -0.1594    0.0005 C   0  0  0

+   -4.3770    0.1336   -0.0001 C   0  0  0

+   -5.1902   -0.7689    0.0001 O   0  0  0

+    2.8621   -2.0380    0.0000 H   0  0  0

+    4.1786   -2.7093    0.0000 H   0  0  0

+    4.8499   -1.3928    0.0000 H   0  0  0

+    5.1606    0.0670    0.0000 H   0  0  0

+    5.0837    1.5427    0.0000 H   0  0  0

+    3.6080    1.4658    0.0000 H   0  0  0

+    2.3180    2.0674    0.0000 H   0  0  0

+    1.4387   -2.0623    0.0000 H   0  0  0

+   -0.0382    2.5770    0.0000 H   0  0  0

+   -0.9205   -1.5680    0.0000 H   0  0  0

+   -2.4155    1.8421    0.0000 H   0  0  0

+   -2.6782   -1.1533    0.0000 H   0  0  0

+   -4.6996    1.1275    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  6  2  0

+  9  7  2  0

+ 10  9  1  0

+ 11 10  2  0

+ 12 11  1  0

+ 13 12  2  0

+  8  9  1  0

+  2 14  1  0

+  2 15  1  0

+  2 16  1  0

+  3 17  1  0

+  3 18  1  0

+  3 19  1  0

+  5 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+318-98-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 41                          1 V2000

+    2.7050   -0.2098    0.0778 C   0  0  0

+    1.3987    0.3149   -0.0012 C   0  0  0

+    3.8126    0.6645   -0.0479 C   0  0  0

+    2.9291   -1.5805    0.2843 C   0  0  0

+    0.3237   -0.5065    0.1164 O   0  0  0

+    1.2219    1.6555   -0.1973 C   0  0  0

+    3.5882    2.0374   -0.2493 C   0  0  0

+    5.1150    0.1422    0.0307 C   0  0  0

+    4.2044   -2.0514    0.3557 C   0  0  0

+   -0.8392    0.3151   -0.0055 C   0  0  0

+    2.3137    2.5108   -0.3203 C   0  0  0

+    5.2944   -1.1928    0.2261 C   0  0  0

+   -2.0926   -0.5535    0.1186 C   0  0  0

+   -3.3376    0.3261   -0.0120 C   0  0  0

+   -2.0943   -1.5381   -0.9171 O   0  0  0

+   -4.5410   -0.5078    0.1072 N   0  0  0

+   -5.6938    0.3929   -0.0263 C   0  0  0

+   -6.8669   -0.3686   -0.6465 C   0  0  0

+   -6.0968    0.9135    1.3548 C   0  0  0

+    2.1248   -2.2437    0.0000 H   0  0  0

+    0.2567    2.0495    0.0000 H   0  0  0

+    4.3932    2.6999    0.0000 H   0  0  0

+    5.9376    0.7826    0.0000 H   0  0  0

+    4.3671   -3.0811    0.0000 H   0  0  0

+   -0.1427    1.0908    0.0000 H   0  0  0

+   -1.5286    1.0971    0.0000 H   0  0  0

+    2.1533    3.5409    0.0000 H   0  0  0

+    6.2606   -1.5843    0.0000 H   0  0  0

+   -3.0187   -1.0321    0.0000 H   0  0  0

+   -2.6411    1.1018    0.0000 H   0  0  0

+   -4.0270    1.1081    0.0000 H   0  0  0

+   -2.0961   -2.5806    0.0000 H   0  0  0

+   -4.5708   -1.5499    0.0000 H   0  0  0

+   -4.9550    1.1284    0.0000 H   0  0  0

+   -7.4345    0.5058    0.0000 H   0  0  0

+   -7.7413   -0.9362    0.0000 H   0  0  0

+   -6.2993   -1.2430    0.0000 H   0  0  0

+   -5.2724    1.5516    0.0000 H   0  0  0

+   -6.7349    1.7379    0.0000 H   0  0  0

+   -6.9212    0.2754    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+  7 11  2  0

+  9 12  1  0

+  4 20  1  0

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+  7 22  1  0

+  8 23  1  0

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+ 13 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 19 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+286-20-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.8691    0.8330    0.4048 C   0  0  0

+   -0.9545   -0.6495    0.5350 C   0  0  0

+   -1.3865    0.0140   -0.6504 O   0  0  0

+    0.4229    1.4736   -0.0251 C   0  0  0

+    0.2718   -1.4834    0.2947 C   0  0  0

+    1.6348    0.5725    0.1752 C   0  0  0

+    1.3413   -0.7649   -0.5181 C   0  0  0

+   -1.5751    1.6159    0.0000 H   0  0  0

+   -1.7074   -1.3875    0.0000 H   0  0  0

+    1.1765    2.2108    0.0000 H   0  0  0

+   -0.1874    2.3333    0.0000 H   0  0  0

+   -0.4269   -2.2728    0.0000 H   0  0  0

+    0.9661   -2.2767    0.0000 H   0  0  0

+    2.6225    0.2039    0.0000 H   0  0  0

+    2.1386    1.4986    0.0000 H   0  0  0

+    1.6753   -1.7648    0.0000 H   0  0  0

+    2.3941   -0.7089    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  4  6  1  0

+  5  7  1  0

+  2  3  1  0

+  6  7  1  0

+  1  8  1  0

+  2  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-52-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.4464   -0.2664    0.0024 C   0  0  0

+    0.4918   -1.3032    0.0012 C   0  0  0

+   -0.0096    1.0624    0.0016 C   0  0  0

+   -1.8861   -0.5717   -0.0017 C   0  0  0

+    1.8392   -1.0089   -0.0007 C   0  0  0

+    1.3408    1.3402   -0.0003 C   0  0  0

+   -2.6970    0.3298   -0.0007 O   0  0  0

+    2.2634    0.3083   -0.0015 C   0  0  0

+    0.1750   -2.2917    0.0000 H   0  0  0

+   -0.7003    1.8372    0.0000 H   0  0  0

+   -2.2073   -1.5587    0.0000 H   0  0  0

+    2.5369   -1.7774    0.0000 H   0  0  0

+    1.6665    2.3258    0.0000 H   0  0  0

+    3.2788    0.5237    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  5  8  2  0

+  6  8  1  0

+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+56355-17-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.6884   -1.0583    0.1060 C   0  0  0

+   -1.9040   -1.6524   -0.0202 O   0  0  0

+   -0.1948   -0.7457    1.3648 C   0  0  0

+    0.0639   -0.7684   -1.0231 C   0  0  0

+   -2.8238   -0.6577   -0.0613 C   0  0  0

+    1.0412   -0.1423    1.4903 C   0  0  0

+    1.2997   -0.1647   -0.8919 C   0  0  0

+   -4.1387   -0.7457   -0.0714 N   0  0  0

+   -2.5721    1.0599   -0.1062 S   0  0  0

+    1.7868    0.1504    0.3630 C   0  0  0

+   -4.8960    0.3336   -0.1131 C   0  0  0

+   -4.2912    1.5459   -0.1435 C   0  0  0

+    3.1351    0.8088    0.5030 C   0  0  0

+    4.1941   -0.0838   -0.0911 C   0  0  0

+    3.1267    2.1499   -0.2334 C   0  0  0

+    5.4801    0.3007   -0.0791 O   0  0  0

+    3.8856   -1.1457   -0.5782 O   0  0  0

+   -0.6876    0.1367    0.0000 H   0  0  0

+    0.4678   -1.6949    0.0000 H   0  0  0

+    0.6345    0.7830    0.0000 H   0  0  0

+    1.7969   -1.0447    0.0000 H   0  0  0

+   -5.9039    0.2583    0.0000 H   0  0  0

+   -4.6999    2.4703    0.0000 H   0  0  0

+    4.0503    1.2378    0.0000 H   0  0  0

+    4.1374    2.1562    0.0000 H   0  0  0

+    3.1204    3.1606    0.0000 H   0  0  0

+    2.1160    2.1436    0.0000 H   0  0  0

+    6.4485    0.5902    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  6 10  1  0

+  8 11  1  0

+  9 12  1  0

+ 10 13  1  0

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+ 14 16  1  0

+ 14 17  2  0

+  7 10  2  0

+ 11 12  2  0

+  3 18  1  0

+  4 19  1  0

+  6 20  1  0

+  7 21  1  0

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+ 12 23  1  0

+ 13 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+20020-02-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+    0.1438   -3.1346    0.0027 Cl  0  0  0

+    0.1691   -1.3988    0.0032 C   0  0  0

+    1.3948   -0.7101    0.0005 C   0  0  0

+   -0.9995   -0.6965    0.0006 C   0  0  0

+    1.3960    0.7074    0.0004 C   0  0  0

+    2.6191   -1.3999   -0.0018 C   0  0  0

+   -2.5108   -1.5507   -0.0020 Cl  0  0  0

+   -0.9983    0.6983    0.0005 C   0  0  0

+    0.1716    1.3984    0.0032 C   0  0  0

+    2.6214    1.3953   -0.0019 C   0  0  0

+    3.7864   -0.7000   -0.0040 C   0  0  0

+   -2.5081    1.5552   -0.0029 Cl  0  0  0

+    0.1495    3.1342    0.0032 Cl  0  0  0

+    3.7876    0.6937   -0.0040 C   0  0  0

+    2.6333   -2.4538    0.0000 H   0  0  0

+    2.6372    2.4491    0.0000 H   0  0  0

+    4.7033   -1.2198    0.0000 H   0  0  0

+    4.7053    1.2120    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

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+ 12  8  1  0

+ 13  9  1  0

+ 14 10  2  0

+  8  9  1  0

+ 11 14  1  0

+  6 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 14 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+151378-34-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 42                          1 V2000

+    0.1601    0.1440   -0.1559 C   0  0  0

+   -1.2248    0.0045   -0.2650 C   0  0  0

+    0.7195    1.4358    0.0356 C   0  0  0

+    1.2618   -0.8227   -0.1918 C   0  0  0

+   -1.8070   -1.3630   -0.4798 C   0  0  2

+   -2.0370    1.1145   -0.1832 C   0  0  0

+    2.1762    1.2879    0.1130 C   0  0  0

+   -0.1279    2.5378    0.1105 C   0  0  0

+    2.4509   -0.0859   -0.0299 C   0  0  0

+    1.3588   -2.1973   -0.3406 C   0  0  0

+   -3.2643   -1.5331   -0.0989 C   0  0  1

+   -2.2020   -2.0008    0.7357 O   0  0  0

+   -3.5317    0.9564   -0.2883 C   0  0  2

+   -1.4918    2.3752    0.0006 C   0  0  0

+    3.2443    2.1542    0.2854 C   0  0  0

+    3.7493   -0.6515   -0.0094 C   0  0  0

+    2.6426   -2.7583   -0.3203 C   0  0  0

+   -3.9614   -0.3031    0.4562 C   0  0  2

+   -3.9035    0.8469   -1.6637 O   0  0  0

+    4.5296    1.5966    0.3023 C   0  0  0

+    3.7971   -2.0411   -0.1634 C   0  0  0

+    4.7950    0.2617    0.1623 C   0  0  0

+   -3.6508   -0.1654    1.8442 O   0  0  0

+   -0.8814   -1.8431    0.0000 H   0  0  0

+    0.2765    3.4989    0.0000 H   0  0  0

+    0.5069   -2.7986    0.0000 H   0  0  0

+   -3.9635   -2.3066    0.0000 H   0  0  0

+   -3.7347    1.9792    0.0000 H   0  0  0

+   -2.1150    3.2112    0.0000 H   0  0  0

+    3.1029    3.1873    0.0000 H   0  0  0

+    2.7176   -3.7983    0.0000 H   0  0  0

+   -4.9996   -0.4004    0.0000 H   0  0  0

+   -4.9037    0.5523    0.0000 H   0  0  0

+    5.3411    2.2513    0.0000 H   0  0  0

+    4.7170   -2.5321    0.0000 H   0  0  0

+    5.7820   -0.0745    0.0000 H   0  0  0

+   -2.6976    0.2572    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 21  1  0

+ 16 22  1  0

+ 18 23  1  0

+  7  9  1  0

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+ 11 12  1  0

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+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+129927-37-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 59 59                          1 V2000

+    0.0634   -1.8918    0.6520 C   0  0  0

+   -0.6640   -2.7903   -0.3148 C   0  0  0

+    1.0386   -0.9983   -0.1172 C   0  0  0

+   -0.9333   -1.0322    1.3860 C   0  0  0

+    0.7874   -2.6893    1.5910 O   0  0  0

+   -0.4575   -4.1565   -0.2776 C   0  0  0

+   -1.5421   -2.2487   -1.2351 C   0  0  0

+    1.7396   -0.0505    0.8580 C   0  0  0

+    2.0816   -1.8691   -0.8207 C   0  0  0

+   -1.7300   -0.1957    0.7024 O   0  0  0

+   -1.0152   -1.0960    2.5898 O   0  0  0

+   -1.1248   -4.9808   -1.1645 C   0  0  0

+   -2.2092   -3.0728   -2.1217 C   0  0  0

+    2.7148    0.8429    0.0888 C   0  0  0

+    3.0568   -0.9756   -1.5899 C   0  0  0

+   -2.6027    0.7203    1.4149 C   0  0  0

+   -1.9983   -4.4388   -2.0883 C   0  0  0

+    3.7578   -0.0278   -0.6146 C   0  0  0

+   -3.3255    1.5620    0.4475 C   0  0  0

+   -3.6080   -0.0772    2.2482 C   0  0  0

+   -1.7657    1.6081    2.3380 C   0  0  0

+   -3.9020    2.2333   -0.3241 C   0  0  0

+   -4.6248    3.0749   -1.2915 C   0  0  0

+   -5.5077    4.0017   -0.5706 N   0  0  0

+   -6.1952    4.8075   -1.5884 C   0  0  0

+   -7.1365    5.7999   -0.9028 C   0  0  0

+   12.4233    2.9126   -0.2785 Cl  0  0  0

+    0.3815   -0.4067    0.0000 H   0  0  0

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+    0.3957   -4.3883    0.0000 H   0  0  0

+   -1.6906   -1.3771    0.0000 H   0  0  0

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+    3.3030   -1.8248    0.0000 H   0  0  0

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+   -2.7358   -4.9265    0.0000 H   0  0  0

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+   -4.1575    0.6155    0.0000 H   0  0  0

+   -4.3007   -0.6267    0.0000 H   0  0  0

+   -3.0585   -0.7699    0.0000 H   0  0  0

+   -1.1224    1.0016    0.0000 H   0  0  0

+   -1.1592    2.2514    0.0000 H   0  0  0

+   -2.4090    2.2146    0.0000 H   0  0  0

+   -3.7588    3.2533    0.0000 H   0  0  0

+   -4.3608    3.9187    0.0000 H   0  0  0

+   -6.1643    3.4096    0.0000 H   0  0  0

+   -5.3287    4.9834    0.0000 H   0  0  0

+   -5.9291    5.6506    0.0000 H   0  0  0

+   -6.4950    6.4084    0.0000 H   0  0  0

+   -7.7450    6.4414    0.0000 H   0  0  0

+   -7.7780    5.1914    0.0000 H   0  0  0

+   13.3074    2.9126    0.0000 H   0  0  0

+  1  2  1  0

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+  1  5  1  0

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+ 13 17  1  0

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+ 25 54  1  0

+ 25 55  1  0

+ 26 56  1  0

+ 26 57  1  0

+ 26 58  1  0

+ 27 59  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2403-28-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 40                          1 V2000

+   -1.0411   -1.4603   -0.1165 C   0  0  0

+   -2.0315   -0.5429   -0.0407 C   0  0  0

+    0.3632   -1.0295   -0.0844 C   0  0  0

+   -3.4283   -0.9713   -0.0726 C   0  0  0

+    1.3898   -1.9786   -0.1628 C   0  0  0

+    0.6773    0.3316    0.0191 C   0  0  0

+   -3.7002   -2.1542   -0.1676 O   0  0  0

+   -4.5118    0.0323    0.0103 C   0  0  0

+    2.6949   -1.5756   -0.1327 C   0  0  0

+    1.9836    0.7294    0.0488 C   0  0  0

+   -5.8470   -0.3736   -0.0200 C   0  0  0

+   -4.2034    1.3892    0.1251 C   0  0  0

+    3.0053   -0.2192   -0.0238 C   0  0  0

+   -6.8527    0.5676    0.0583 C   0  0  0

+   -5.2184    2.3197    0.2024 C   0  0  0

+    4.4220    0.2153    0.0087 C   0  0  0

+   -6.5402    1.9110    0.1666 C   0  0  0

+    4.8169    1.3660   -0.6723 C   0  0  0

+    5.3641   -0.5221    0.7253 C   0  0  0

+    6.1373    1.7658   -0.6380 C   0  0  0

+    6.6813   -0.1125    0.7523 C   0  0  0

+    7.0683    1.0275    0.0701 C   0  0  0

+   -1.2717   -2.4689    0.0000 H   0  0  0

+   -1.8009    0.4657    0.0000 H   0  0  0

+    1.1606   -2.9875    0.0000 H   0  0  0

+   -0.0790    1.0376    0.0000 H   0  0  0

+    3.4532   -2.2794    0.0000 H   0  0  0

+    2.2158    1.7376    0.0000 H   0  0  0

+   -6.0814   -1.3813    0.0000 H   0  0  0

+   -3.2158    1.6976    0.0000 H   0  0  0

+   -7.8426    0.2668    0.0000 H   0  0  0

+   -4.9915    3.3292    0.0000 H   0  0  0

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+    5.1775   -1.5398    0.0000 H   0  0  0

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+    7.4034   -0.8535    0.0000 H   0  0  0

+    8.0607    1.3199    0.0000 H   0  0  0

+  2  1  2  0

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+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+60-93-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 53                          1 V2000

+   -3.4868   -1.8298    0.3715 C   0  0  0

+   -2.9833   -0.6372    0.9252 C   0  0  0

+   -2.5777   -2.8478   -0.0097 C   0  0  0

+   -4.8645   -2.0238    0.1866 C   0  0  0

+   -3.9111    0.4733    1.3461 C   0  0  2

+   -1.6309   -0.5149    1.0708 C   0  0  0

+   -3.0769   -4.0405   -0.5632 C   0  0  0

+   -1.2644   -2.6637    0.1596 N   0  0  0

+   -5.3140   -3.1948   -0.3543 C   0  0  0

+   -3.3550    1.8137    0.8612 C   0  0  1

+   -4.0188    0.4897    2.7709 O   0  0  0

+   -0.7923   -1.5549    0.6752 C   0  0  0

+   -4.4173   -4.2018   -0.7250 C   0  0  0

+   -6.6478   -3.3838   -0.5333 O   0  0  0

+   -2.9267    1.6794   -0.5251 N   0  0  0

+   -4.4347    2.8855    1.0061 C   0  0  0

+   -6.8075   -4.6821   -1.1085 C   0  0  0

+   -2.3749    2.9429   -0.9943 C   0  0  0

+   -4.0596    1.2933   -1.3548 C   0  0  0

+   -4.7261    3.4848   -0.3770 C   0  0  1

+   -3.4148    4.0612   -0.9295 C   0  0  1

+   -5.1686    2.3439   -1.3042 C   0  0  0

+   -2.9217    5.1533   -0.0156 C   0  0  0

+   -2.7520    6.3673   -0.4777 C   0  0  0

+   11.4219    0.2380   -0.4300 Cl  0  0  0

+   20.0309   -0.5159    0.1314 Cl  0  0  0

+   -5.4884   -1.2397    0.0000 H   0  0  0

+   -4.4028   -0.3997    0.0000 H   0  0  0

+   -1.2398    0.4076    0.0000 H   0  0  0

+   -2.4728   -4.8399    0.0000 H   0  0  0

+   -2.8374    2.6717    0.0000 H   0  0  0

+   -5.0094    0.6405    0.0000 H   0  0  0

+    0.2002   -1.4170    0.0000 H   0  0  0

+   -4.7719   -5.1389    0.0000 H   0  0  0

+   -5.4358    2.8443    0.0000 H   0  0  0

+   -4.7973    1.9514    0.0000 H   0  0  0

+   -7.8020   -4.5598    0.0000 H   0  0  0

+   -6.9298   -5.6766    0.0000 H   0  0  0

+   -5.8130   -4.8044    0.0000 H   0  0  0

+   -1.5198    2.4205    0.0000 H   0  0  0

+   -1.7409    3.7188    0.0000 H   0  0  0

+   -4.8566    0.6860    0.0000 H   0  0  0

+   -3.5882    0.4091    0.0000 H   0  0  0

+   -5.4501    4.1775    0.0000 H   0  0  0

+   -4.1198    4.7732    0.0000 H   0  0  0

+   -6.0482    2.8238    0.0000 H   0  0  0

+   -5.7580    1.5336    0.0000 H   0  0  0

+   -1.9592    4.8750    0.0000 H   0  0  0

+   -1.8233    6.7433    0.0000 H   0  0  0

+   -3.5420    6.9836    0.0000 H   0  0  0

+   12.4239    0.2380    0.0000 H   0  0  0

+   21.0329   -0.5159    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  2  0

+  9 14  1  0

+ 10 15  1  0

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+ 14 17  1  0

+ 15 18  1  0

+ 15 19  1  0

+ 16 20  1  0

+ 18 21  1  0

+ 19 22  1  0

+ 21 23  1  0

+ 23 24  2  0

+  8 12  2  0

+  9 13  1  0

+ 20 21  1  0

+ 20 22  1  0

+  4 27  1  0

+  5 28  1  0

+  6 29  1  0

+  7 30  1  0

+ 10 31  1  0

+ 11 32  1  0

+ 12 33  1  0

+ 13 34  1  0

+ 16 35  1  0

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+ 17 37  1  0

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+ 22 47  1  0

+ 23 48  1  0

+ 24 49  1  0

+ 24 50  1  0

+ 25 51  1  0

+ 26 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+626-16-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.0002   -0.4333   -0.0001 C   0  0  0

+   -1.0948    0.2578   -0.4842 C   0  0  0

+    1.0949    0.2580    0.4841 C   0  0  0

+   -1.0948    1.6403   -0.4843 C   0  0  0

+   -2.2883   -0.4957   -1.0124 C   0  0  0

+    1.0950    1.6401    0.4840 C   0  0  0

+    2.2883   -0.4955    1.0125 C   0  0  0

+   -0.0003    2.3314    0.0002 C   0  0  0

+   -3.4520   -0.7967    0.3315 Cl  0  0  0

+    3.4520   -0.7967   -0.3314 Cl  0  0  0

+   -0.0002   -1.4046    0.0000 H   0  0  0

+   -1.9455    2.1092    0.0000 H   0  0  0

+   -2.4499   -1.4535    0.0000 H   0  0  0

+   -1.4798   -1.0340    0.0000 H   0  0  0

+    1.9456    2.1091    0.0000 H   0  0  0

+    1.4797   -1.0338    0.0000 H   0  0  0

+    2.4498   -1.4533    0.0000 H   0  0  0

+   -0.0004    3.3027    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  7 10  1  0

+  6  8  1  0

+  1 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+542-85-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+   -0.7473   -0.6709   -0.2125 N   0  0  0

+   -1.7955   -0.0593    0.6082 C   0  0  0

+    0.4353   -0.2794   -0.1094 C   0  0  0

+   -2.8538    0.5686   -0.3010 C   0  0  0

+    1.9052    0.2071    0.0188 S   0  0  0

+   -2.6040   -0.5160    0.0000 H   0  0  0

+   -1.8020   -0.9879    0.0000 H   0  0  0

+   -2.3800    1.3672    0.0000 H   0  0  0

+   -3.6524    1.0424    0.0000 H   0  0  0

+   -3.3276   -0.2300    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  1  0

+  3  5  2  0

+  2  6  1  0

+  2  7  1  0

+  4  8  1  0

+  4  9  1  0

+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3114-70-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -1.4235    0.0000    0.3455 C   0  0  0

+   -0.7359   -1.2492   -0.2090 C   0  0  0

+   -0.7359    1.2492   -0.2090 C   0  0  0

+   -2.8366    0.0000   -0.0558 N   0  0  0

+    0.7359   -1.2492    0.2090 C   0  0  0

+    0.7359    1.2492    0.2090 C   0  0  0

+    1.4235    0.0000   -0.3455 C   0  0  0

+    2.8366    0.0000    0.0558 N   0  0  0

+   -0.3540    0.0000    0.0000 H   0  0  0

+   -1.7457   -1.6013    0.0000 H   0  0  0

+   -0.5574   -2.3036    0.0000 H   0  0  0

+   -0.5574    2.3036    0.0000 H   0  0  0

+   -1.7457    1.6013    0.0000 H   0  0  0

+   -3.3713    0.9262    0.0000 H   0  0  0

+   -3.3713   -0.9262    0.0000 H   0  0  0

+    0.5574   -2.3036    0.0000 H   0  0  0

+    1.7457   -1.6013    0.0000 H   0  0  0

+    1.7457    1.6013    0.0000 H   0  0  0

+    0.5574    2.3036    0.0000 H   0  0  0

+    0.3540    0.0000    0.0000 H   0  0  0

+    3.3713   -0.9262    0.0000 H   0  0  0

+    3.3713    0.9262    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  7  8  1  0

+  6  7  1  0

+  1  9  1  0

+  2 10  1  0

+  2 11  1  0

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+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+  8 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+120404-26-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 43                          1 V2000

+    1.7050    0.5030   -0.1347 C   0  0  0

+    0.3407    0.5478   -0.1345 N   0  0  0

+    2.4455    1.6896   -0.1347 C   0  0  0

+    2.3662   -0.7300   -0.1292 C   0  0  0

+   -0.3406   -0.5476   -0.1346 N   0  0  0

+    3.8214    1.6403   -0.1345 C   0  0  0

+    3.7420   -0.7710   -0.1291 C   0  0  0

+   -1.7049   -0.5028   -0.1343 C   0  0  0

+    4.4754    0.4120   -0.1343 C   0  0  0

+   -2.4456   -1.6897   -0.1344 C   0  0  0

+   -2.3660    0.7298   -0.1282 C   0  0  0

+    5.8677    0.3663   -0.1341 N   0  0  0

+   -3.8211   -1.6404   -0.1342 C   0  0  0

+   -3.7422    0.7708   -0.1280 C   0  0  0

+    6.5582   -0.9258   -0.1340 C   0  0  0

+   -4.4753   -0.4119   -0.1338 C   0  0  0

+    8.0708   -0.6957   -0.1337 C   0  0  0

+   -5.8676   -0.3662   -0.1341 N   0  0  0

+    8.4402    0.0420    1.0331 O   0  0  0

+   -6.5581    0.9259   -0.1338 C   0  0  0

+   -8.0707    0.6958   -0.1341 C   0  0  0

+   -8.4405   -0.0422    1.0323 O   0  0  0

+    1.9556    2.6114    0.0000 H   0  0  0

+    1.8169   -1.6176    0.0000 H   0  0  0

+    4.3747    2.5255    0.0000 H   0  0  0

+    4.2361   -1.6906    0.0000 H   0  0  0

+   -1.9557   -2.6115    0.0000 H   0  0  0

+   -1.8167    1.6175    0.0000 H   0  0  0

+    6.4190    1.2527    0.0000 H   0  0  0

+   -4.3744   -2.5256    0.0000 H   0  0  0

+   -4.2363    1.6903    0.0000 H   0  0  0

+    5.5878   -1.3106    0.0000 H   0  0  0

+    6.8308   -1.9334    0.0000 H   0  0  0

+    8.0143   -1.7380    0.0000 H   0  0  0

+    9.0798   -0.9632    0.0000 H   0  0  0

+   -6.4189   -1.2526    0.0000 H   0  0  0

+    8.9076    0.9754    0.0000 H   0  0  0

+   -5.5877    1.3107    0.0000 H   0  0  0

+   -6.8307    1.9335    0.0000 H   0  0  0

+   -8.0142    1.7381    0.0000 H   0  0  0

+   -9.0797    0.9635    0.0000 H   0  0  0

+   -8.9081   -0.9755    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

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+  7  9  1  0

+ 14 16  2  0

+  3 23  1  0

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+ 19 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+ 21 40  1  0

+ 21 41  1  0

+ 22 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1806-29-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.7403   -0.3356   -0.0411 C   0  0  0

+   -0.7403   -0.3357    0.0408 C   0  0  0

+    1.4837    0.6011    0.6834 C   0  0  0

+    1.3973   -1.2725   -0.8357 C   0  0  0

+   -1.4838    0.6010   -0.6834 C   0  0  0

+   -1.3971   -1.2729    0.8354 C   0  0  0

+    2.8668    0.5937    0.6013 C   0  0  0

+    0.8520    1.5156    1.4647 O   0  0  0

+    2.7755   -1.2686   -0.9082 C   0  0  0

+   -2.8669    0.5937   -0.6010 C   0  0  0

+   -0.8523    1.5155   -1.4650 O   0  0  0

+   -2.7753   -1.2688    0.9083 C   0  0  0

+    3.5082   -0.3368   -0.1941 C   0  0  0

+   -3.5081   -0.3368    0.1947 C   0  0  0

+    0.9881   -2.0619    0.0000 H   0  0  0

+   -0.9879   -2.0623    0.0000 H   0  0  0

+    3.2824    1.3798    0.0000 H   0  0  0

+    0.3466    2.2472    0.0000 H   0  0  0

+    3.1652   -2.0679    0.0000 H   0  0  0

+   -3.2825    1.3798    0.0000 H   0  0  0

+   -0.3470    2.2472    0.0000 H   0  0  0

+   -3.1651   -2.0680    0.0000 H   0  0  0

+    4.3970   -0.3647    0.0000 H   0  0  0

+   -4.3969   -0.3648    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

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+  5 11  1  0

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+ 10 14  2  0

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+  4 15  1  0

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+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3671-78-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 40                          1 V2000

+   -2.3506   -0.3219   -0.2830 C   0  0  0

+   -3.8283   -0.3545   -0.1548 C   0  0  0

+   -1.8776    0.9238    0.1223 C   0  0  0

+   -1.4450   -1.2943   -0.7146 C   0  0  0

+   -4.2792    0.8700    0.3304 C   0  0  0

+   -4.7526   -1.3638   -0.4325 C   0  0  0

+   -3.0710    1.7509    0.5343 C   0  0  0

+   -0.5282    1.1989    0.0935 C   0  0  0

+   -0.0961   -1.0167   -0.7429 C   0  0  0

+   -5.6261    1.0831    0.5350 C   0  0  0

+   -6.0979   -1.1415   -0.2251 C   0  0  0

+    0.3692    0.2305   -0.3419 C   0  0  0

+   -6.5362    0.0785    0.2582 C   0  0  0

+    1.7383    0.5088   -0.3720 N   0  0  0

+    2.6054   -0.3045    0.2629 C   0  0  0

+    4.0607   -0.0877    0.1218 C   0  0  0

+    2.1906   -1.2164    0.9514 O   0  0  0

+    4.9614   -0.9281    0.7779 C   0  0  0

+    4.5404    0.9552   -0.6728 C   0  0  0

+    6.3186   -0.7205    0.6416 C   0  0  0

+    5.8997    1.1517   -0.8005 C   0  0  0

+    6.7872    0.3180   -0.1431 C   0  0  0

+   -1.7542   -2.2628    0.0000 H   0  0  0

+   -4.4205   -2.3247    0.0000 H   0  0  0

+   -2.4024    2.5168    0.0000 H   0  0  0

+   -3.7577    2.5006    0.0000 H   0  0  0

+   -0.2169    2.1667    0.0000 H   0  0  0

+    0.5653   -1.7888    0.0000 H   0  0  0

+   -5.9641    2.0419    0.0000 H   0  0  0

+   -6.7488   -1.9225    0.0000 H   0  0  0

+   -7.5335    0.2761    0.0000 H   0  0  0

+    2.0158    1.4869    0.0000 H   0  0  0

+    4.6614   -1.8995    0.0000 H   0  0  0

+    3.9319    1.7697    0.0000 H   0  0  0

+    6.9333   -1.5302    0.0000 H   0  0  0

+    6.2053    2.1213    0.0000 H   0  0  0

+    7.7843    0.5164    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

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+  5 10  1  0

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+  5  7  1  0

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+  9 28  1  0

+ 10 29  1  0

+ 11 30  1  0

+ 13 31  1  0

+ 14 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+58-27-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+   -0.3811    0.7361   -0.0023 C   0  0  0

+   -0.7754   -0.6139   -0.0016 C   0  0  0

+    1.0595    1.0702   -0.0012 C   0  0  0

+   -1.3454    1.7368    0.0018 C   0  0  0

+    0.2591   -1.6707    0.0001 C   0  0  0

+   -2.1267   -0.9383   -0.0021 C   0  0  0

+    2.0620   -0.0120    0.0006 C   0  0  0

+    1.4160    2.2316   -0.0022 O   0  0  0

+   -2.6896    1.3974    0.0066 C   0  0  0

+    1.6865   -1.2980    0.0012 C   0  0  0

+   -0.0654   -2.8414    0.0011 O   0  0  0

+   -3.0769    0.0712   -0.0033 C   0  0  0

+    3.5288    0.3338    0.0017 C   0  0  0

+   -1.0591    2.7390    0.0000 H   0  0  0

+   -2.4248   -1.9370    0.0000 H   0  0  0

+   -3.4129    2.1478    0.0000 H   0  0  0

+    2.4129   -2.0455    0.0000 H   0  0  0

+   -4.0904   -0.1720    0.0000 H   0  0  0

+    3.7680   -0.6807    0.0000 H   0  0  0

+    4.5433    0.5730    0.0000 H   0  0  0

+    3.2896    1.3483    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  2  0

+  7 13  1  0

+  7 10  2  0

+  9 12  1  0

+  4 14  1  0

+  6 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 12 18  1  0

+ 13 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+811-97-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.3871    0.0000    0.0349 C   0  0  0

+   -0.8663    0.0005    0.9122 C   0  0  0

+    0.3910    1.1418   -0.7735 F   0  0  0

+    1.5255    0.0005    0.8481 F   0  0  0

+    0.3910   -1.1427   -0.7722 F   0  0  0

+   -2.0047    0.0001    0.0989 F   0  0  0

+   -0.4380    0.7421    0.0000 H   0  0  0

+   -1.2946    0.7421    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+26002-80-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 54                          1 V2000

+    4.7692    0.4581   -0.0189 C   0  0  0

+    3.6417   -0.5014   -0.4049 C   0  0  0

+    4.0299   -0.3291    1.0649 C   0  0  0

+    6.0997   -0.1938   -0.2939 C   0  0  0

+    2.3879    0.2851   -0.6888 C   0  0  0

+    4.7798   -1.4809    1.7372 C   0  0  0

+    3.0642    0.4441    1.9652 C   0  0  0

+    7.2089    0.4790   -0.1118 C   0  0  0

+    1.1864   -0.3015   -0.5707 O   0  0  0

+    2.4643    1.4438   -1.0228 O   0  0  0

+    7.1543    1.9049    0.3727 C   0  0  0

+    8.5395   -0.1729   -0.3868 C   0  0  0

+   -0.0215    0.4563   -0.8442 C   0  0  0

+   -1.2255   -0.4267   -0.6399 C   0  0  0

+   -2.1795   -0.0864    0.2997 C   0  0  0

+   -1.3773   -1.5736   -1.3968 C   0  0  0

+   -3.2877   -0.8998    0.4873 C   0  0  0

+   -2.4810   -2.3861   -1.2118 C   0  0  0

+   -4.2277   -0.5671    1.4105 O   0  0  0

+   -3.4348   -2.0535   -0.2699 C   0  0  0

+   -5.1801    0.1513    0.7599 C   0  0  0

+   -6.3511    0.5056    1.4141 C   0  0  0

+   -4.9806    0.5369   -0.5582 C   0  0  0

+   -7.3179    1.2360    0.7504 C   0  0  0

+   -5.9503    1.2670   -1.2171 C   0  0  0

+   -7.1192    1.6140   -0.5645 C   0  0  0

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+    7.1192    2.8203    0.0000 H   0  0  0

+    6.2389    1.8698    0.0000 H   0  0  0

+    8.1365   -0.9955    0.0000 H   0  0  0

+    9.3621   -0.5759    0.0000 H   0  0  0

+    8.9425    0.6497    0.0000 H   0  0  0

+    0.5589    1.1650    0.0000 H   0  0  0

+   -0.6517    1.1211    0.0000 H   0  0  0

+   -2.3121    0.8200    0.0000 H   0  0  0

+   -0.5888   -2.0398    0.0000 H   0  0  0

+   -2.3445   -3.2919    0.0000 H   0  0  0

+   -4.2137   -2.5356    0.0000 H   0  0  0

+   -6.7663   -0.3109    0.0000 H   0  0  0

+   -4.0875    0.7404    0.0000 H   0  0  0

+   -8.2119    1.0362    0.0000 H   0  0  0

+   -5.5379    2.0850    0.0000 H   0  0  0

+   -7.4752    2.4580    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

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+ 21 22  2  0

+ 21 23  1  0

+ 22 24  1  0

+ 23 25  2  0

+ 24 26  2  0

+  2  3  1  0

+ 18 20  2  0

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+  1 27  1  0

+  2 28  1  0

+  4 29  1  0

+  6 30  1  0

+  6 31  1  0

+  6 32  1  0

+  7 33  1  0

+  7 34  1  0

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+ 20 47  1  0

+ 22 48  1  0

+ 23 49  1  0

+ 24 50  1  0

+ 25 51  1  0

+ 26 52  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+113393-59-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    0.6715    0.1341   -0.0035 C   0  0  0

+    0.8156   -1.3416   -0.0007 C   0  0  0

+    1.9668    0.6570   -0.0007 C   0  0  0

+   -0.5032    0.8837   -0.0029 C   0  0  0

+   -0.1933   -2.3076   -0.0020 C   0  0  0

+    2.1859   -1.6033    0.0036 C   0  0  0

+    2.8627   -0.3960    0.0036 C   0  0  0

+    2.3266    2.1204   -0.0024 C   0  0  0

+   -1.8183    0.4052    0.0006 C   0  0  0

+   -1.5650   -2.1033   -0.0061 C   0  0  0

+    0.2633   -3.7437    0.0010 C   0  0  0

+    3.7486    2.2613    0.0015 O   0  0  0

+   -2.2722   -0.9170    0.0041 C   0  0  0

+   -2.8714    1.4392    0.0009 C   0  0  0

+   -4.3234    1.0359    0.0044 C   0  0  0

+   -2.5395    2.7245   -0.0020 C   0  0  0

+   -0.3887    1.9251    0.0000 H   0  0  0

+    2.6279   -2.5531    0.0000 H   0  0  0

+    3.9054   -0.2945    0.0000 H   0  0  0

+    2.3418    3.1679    0.0000 H   0  0  0

+    1.2875    2.2539    0.0000 H   0  0  0

+   -2.1483   -2.9735    0.0000 H   0  0  0

+   -0.7351   -4.0611    0.0000 H   0  0  0

+    0.5807   -4.7421    0.0000 H   0  0  0

+    1.2617   -3.4263    0.0000 H   0  0  0

+    4.7911    2.3646    0.0000 H   0  0  0

+   -3.3142   -1.0252    0.0000 H   0  0  0

+   -4.6038    2.0453    0.0000 H   0  0  0

+   -5.3328    0.7555    0.0000 H   0  0  0

+   -4.0430    0.0265    0.0000 H   0  0  0

+   -1.5301    3.0048    0.0000 H   0  0  0

+   -3.2870    3.4585    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

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+  6  7  1  0

+ 10 13  1  0

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+ 13 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6051-98-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+    0.1013    0.0899   -0.0035 C   0  0  0

+   -1.1748   -0.6682   -0.0024 C   0  0  0

+   -0.1834    1.4555   -0.0010 C   0  0  0

+    1.4469   -0.3329   -0.0013 C   0  0  0

+   -2.2403    0.2477    0.0009 C   0  0  0

+   -1.4436   -2.0304   -0.0044 C   0  0  0

+   -1.6588    1.6121    0.0019 C   0  0  0

+    0.8548    2.3969   -0.0018 C   0  0  0

+    2.4833    0.6363   -0.0027 C   0  0  0

+    1.7785   -1.6984    0.0027 C   0  0  0

+   -3.5498   -0.2131    0.0026 C   0  0  0

+   -2.7564   -2.4780   -0.0031 C   0  0  0

+   -2.2737    2.6589    0.0052 O   0  0  0

+    2.1582    2.0032   -0.0052 C   0  0  0

+    3.8228    0.2093    0.0000 C   0  0  0

+    3.0867   -2.0736    0.0053 C   0  0  0

+   -3.8024   -1.5767    0.0010 C   0  0  0

+    4.1060   -1.1219    0.0039 C   0  0  0

+   -0.6560   -2.7191    0.0000 H   0  0  0

+    0.6249    3.4175    0.0000 H   0  0  0

+    1.0237   -2.4228    0.0000 H   0  0  0

+   -4.3447    0.4671    0.0000 H   0  0  0

+   -2.9553   -3.5051    0.0000 H   0  0  0

+    2.9198    2.7205    0.0000 H   0  0  0

+    4.5983    0.9116    0.0000 H   0  0  0

+    3.3312   -3.0908    0.0000 H   0  0  0

+   -4.7894   -1.9238    0.0000 H   0  0  0

+    5.1039   -1.4361    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

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+  6 12  2  0

+  7 13  2  0

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+ 15 18  2  0

+  5  7  1  0

+  9 14  1  0

+ 12 17  1  0

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+  8 20  1  0

+ 10 21  1  0

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+ 12 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+66194-68-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    1.0516   -0.1019   -0.0804 S   0  0  0

+   -0.1978    0.1185    0.7604 O   0  0  0

+    2.2118   -0.8552    1.0931 C   0  0  0

+    0.6134   -1.0368   -1.0567 O   0  0  0

+    1.4386    1.2218   -0.4227 O   0  0  0

+   -1.2240    0.5575   -0.1320 C   0  0  1

+   -2.5205   -0.1961    0.1716 C   0  0  0

+   -1.4519    2.0592    0.0521 C   0  0  0

+   -2.2926   -1.6977   -0.0124 C   0  0  0

+    1.6477   -1.7240    0.0000 H   0  0  0

+    3.0806   -1.4193    0.0000 H   0  0  0

+    2.7759    0.0136    0.0000 H   0  0  0

+   -1.1607   -0.4765    0.0000 H   0  0  0

+   -2.9251    0.7575    0.0000 H   0  0  0

+   -3.5172   -0.4783    0.0000 H   0  0  0

+   -0.4277    2.2146    0.0000 H   0  0  0

+   -1.6073    3.0834    0.0000 H   0  0  0

+   -2.4761    1.9038    0.0000 H   0  0  0

+   -3.3168   -1.8531    0.0000 H   0  0  0

+   -2.1372   -2.7219    0.0000 H   0  0  0

+   -1.2684   -1.5423    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  1  0

+  6  7  1  0

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+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-08-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.2195   -0.0001    0.0035 C   0  0  0

+    0.9105   -1.1971    0.0022 C   0  0  0

+    0.9109    1.1972    0.0023 C   0  0  0

+   -1.2875    0.0000   -0.0001 C   0  0  0

+    2.2931   -1.1971   -0.0002 C   0  0  0

+    2.2930    1.1972   -0.0002 C   0  0  0

+   -1.7538    1.3190    0.0019 F   0  0  0

+   -1.7511   -0.6567   -1.1451 F   0  0  0

+   -1.7566   -0.6623    1.1394 F   0  0  0

+    2.9842   -0.0002   -0.0015 C   0  0  0

+    0.3921   -2.0950    0.0000 H   0  0  0

+    0.3926    2.0951    0.0000 H   0  0  0

+    2.8115   -2.0950    0.0000 H   0  0  0

+    2.8114    2.0950    0.0000 H   0  0  0

+    4.0210   -0.0003    0.0000 H   0  0  0

+  1  2  2  0

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+  1  4  1  0

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+  6 10  1  0

+  2 11  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+75464-11-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 40                          1 V2000

+   -1.0038   -0.0019    0.7813 C   0  0  0

+   -0.1957   -1.2568    0.6479 C   0  0  0

+   -0.1987    1.2550    0.6494 C   0  0  0

+   -2.1060   -0.0026   -0.2464 C   0  0  0

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+    1.0698    1.2661    0.0696 C   0  0  0

+   -0.7329    2.4439    1.1152 C   0  0  0

+   -3.5471   -0.0033    0.1943 C   0  0  0

+   -1.8344   -0.0027   -1.4231 O   0  0  0

+    1.6651    0.0020   -0.4094 C   0  0  0

+    1.7935   -2.4603   -0.0450 C   0  0  0

+   -0.0186   -3.6296    0.9943 C   0  0  0

+    1.7845    2.4652   -0.0488 C   0  0  0

+   -0.0255    3.6271    1.0022 C   0  0  0

+   -4.4566   -0.0039   -1.0361 C   0  0  0

+    2.6094    0.0029   -1.1760 O   0  0  0

+    1.2373   -3.6428    0.4198 C   0  0  0

+    3.0265   -2.4626   -0.6105 O   0  0  0

+    1.2276    3.6451    0.4218 C   0  0  0

+    3.0148    2.4722   -0.6203 O   0  0  0

+   -5.9197   -0.0046   -0.5887 C   0  0  0

+   -1.4723   -0.8614    0.0000 H   0  0  0

+   -1.7064   -2.5074    0.0000 H   0  0  0

+   -1.7101    2.5009    0.0000 H   0  0  0

+   -3.0581    0.8447    0.0000 H   0  0  0

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+   -0.5048   -4.4792    0.0000 H   0  0  0

+   -0.5146    4.4751    0.0000 H   0  0  0

+   -4.9456   -0.8519    0.0000 H   0  0  0

+   -3.9667   -0.8513    0.0000 H   0  0  0

+    1.7575   -4.4720    0.0000 H   0  0  0

+    4.0054   -2.4644    0.0000 H   0  0  0

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+   -6.8986   -0.0051    0.0000 H   0  0  0

+   -5.9192   -0.9835    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+66267-19-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 44                          1 V2000

+   -0.8066   -0.1915   -0.1399 C   0  0  0

+   -2.2613   -0.3095   -0.2003 C   0  0  0

+   -0.2288    1.1472    0.0067 C   0  0  0

+    0.0201   -1.3085   -0.2123 C   0  0  0

+   -3.0358    0.8369   -0.1159 C   0  0  0

+   -2.9145   -1.6207   -0.3481 C   0  0  0

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+    1.4013   -1.1471   -0.1516 C   0  0  0

+   -2.4433    2.0864    0.0247 C   0  0  0

+   -4.5370    0.7105   -0.1799 C   0  0  2

+   -4.1957   -1.7533   -0.0219 C   0  0  0

+    1.9789    0.1905   -0.0123 C   0  0  0

+    2.2895   -2.3053   -0.2252 C   0  0  0

+   -4.9792   -0.5818    0.5030 C   0  0  1

+   -4.9558    0.6946   -1.5461 O   0  0  0

+    3.4420    0.3222    0.0468 C   0  0  0

+    3.6263   -2.1529   -0.1685 C   0  0  0

+   -4.7784   -0.4680    1.9133 O   0  0  0

+    4.2423   -0.8367   -0.0348 C   0  0  0

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+    5.6375   -0.7097    0.0217 C   0  0  0

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+    6.2054    0.5238    0.1538 C   0  0  0

+   -0.3942   -2.2652    0.0000 H   0  0  0

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+ 23 39  1  0

+ 24 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+35287-69-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 76 81                          1 V2000

+   -5.5028   -0.3795    0.3918 C   0  0  0

+   -5.3588    1.0293   -0.1237 C   0  0  0

+   -4.8033   -0.5431    1.6188 O   0  0  0

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+ 46 76  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2783-94-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 41                          1 V2000

+   -4.0975    0.9701    0.2765 C   0  0  0

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+   14.0948    0.6663   -0.5075 Na  0  3  0

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+ 18 40  1  0

+ 27 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16048-37-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+   -2.2391    0.8047    0.0675 C   0  0  0

+   -3.0853   -0.1806    0.6042 C   0  0  0

+   -0.8799    0.4382   -0.3834 C   0  0  0

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+   -1.8892    3.0867   -0.5556 N   0  3  0

+   -1.3818   -1.9783   -0.0134 C   0  0  0

+   -3.2116   -2.3832    1.3906 O   0  0  0

+   -4.8050    1.4726    0.9218 C   0  0  0

+    0.6156   -1.3664   -1.2352 C   0  0  0

+   -1.2745    3.8189   -0.9485 N   0  0  0

+   -1.0600   -3.3222   -0.1702 C   0  0  0

+    0.9213   -2.7086   -1.3824 C   0  0  0

+    0.0900   -3.6791   -0.8538 C   0  0  0

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+ 16 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+ 19 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2461-43-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+    0.4910   -1.3316    0.6359 C   0  0  0

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+  1  2  2  0

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+ 16 32  1  0

+ 16 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2693-46-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+   -0.5272    0.1939    0.0033 C   0  0  0

+    0.1156   -1.1209    0.0030 C   0  0  0

+    0.3076    1.1841    0.0020 C   0  0  0

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+   -1.5754    2.6980    0.0021 C   0  0  0

+   -4.1220   -0.8818   -0.0074 N   0  0  0

+    3.9690   -0.9532   -0.0036 C   0  0  0

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+   -0.1971   -3.1776    0.0000 H   0  0  0

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+   -2.7142   -2.9919    0.0000 H   0  0  0

+    2.9552    2.2913    0.0000 H   0  0  0

+   -1.9950    3.7122    0.0000 H   0  0  0

+   -4.6466    0.0823    0.0000 H   0  0  0

+   -4.6946   -1.8182    0.0000 H   0  0  0

+    4.8720   -1.5771    0.0000 H   0  0  0

+    5.0664    0.8285    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  6 12  1  0

+  7 13  2  0

+  8 14  2  0

+  9 15  1  0

+ 11 16  1  0

+ 13 17  1  0

+  5  7  1  0

+  9 12  2  0

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+  6 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 11 21  1  0

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+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5422-34-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+   -0.6783   -0.3366    0.0316 C   0  0  0

+   -1.8110    0.6056    0.3478 C   0  0  0

+    0.5754    0.1388   -0.1054 N   0  0  0

+   -0.8939   -1.5234   -0.0947 O   0  0  0

+   -1.9311    1.6500   -0.7639 C   0  0  0

+   -3.0315   -0.1316    0.4426 O   0  0  0

+    1.6766   -0.7772   -0.4128 C   0  0  0

+    2.9833    0.0121   -0.5144 C   0  0  0

+    3.2418    0.6675    0.7290 O   0  0  0

+   -0.8984    1.0991    0.0000 H   0  0  0

+    0.7465    1.1621    0.0000 H   0  0  0

+   -0.9004    1.7685    0.0000 H   0  0  0

+   -2.0496    2.6807    0.0000 H   0  0  0

+   -2.9618    1.5315    0.0000 H   0  0  0

+   -3.9196   -0.6680    0.0000 H   0  0  0

+    0.9287   -1.4963    0.0000 H   0  0  0

+    2.3083   -1.6003    0.0000 H   0  0  0

+    3.2269   -0.9964    0.0000 H   0  0  0

+    4.0183   -0.0598    0.0000 H   0  0  0

+    3.6225    1.6326    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

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+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106-23-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+    1.3196    0.3027    0.0391 C   0  0  0

+    0.0137   -0.1399   -0.6240 C   0  0  0

+    2.4893   -0.4726   -0.5706 C   0  0  0

+    1.5260    1.8012   -0.1908 C   0  0  0

+   -1.1560    0.6354   -0.0143 C   0  0  0

+    3.7756   -0.0367    0.0825 C   0  0  0

+   -2.4423    0.1995   -0.6674 C   0  0  0

+    4.4570   -0.8415    0.6709 O   0  0  0

+   -3.4390   -0.2262    0.0684 C   0  0  0

+   -4.0857    0.6974    1.0683 C   0  0  0

+   -3.9390   -1.6396   -0.0850 C   0  0  0

+    1.1873   -0.7151    0.0000 H   0  0  0

+   -0.7261   -0.8514    0.0000 H   0  0  0

+    0.5470   -1.0169    0.0000 H   0  0  0

+    1.7495   -1.1841    0.0000 H   0  0  0

+    3.0225   -1.3496    0.0000 H   0  0  0

+    2.5428    1.6612    0.0000 H   0  0  0

+    1.6660    2.8180    0.0000 H   0  0  0

+    0.5092    1.9412    0.0000 H   0  0  0

+   -0.4162    1.3469    0.0000 H   0  0  0

+   -1.6892    1.5124    0.0000 H   0  0  0

+    4.0501    0.9523    0.0000 H   0  0  0

+   -2.8089    1.1582    0.0000 H   0  0  0

+   -3.2449    1.2861    0.0000 H   0  0  0

+   -4.6744    1.5382    0.0000 H   0  0  0

+   -4.9265    0.1087    0.0000 H   0  0  0

+   -4.9066   -1.2973    0.0000 H   0  0  0

+   -4.2813   -2.6072    0.0000 H   0  0  0

+   -2.9714   -1.9819    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+ 10 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+94055-76-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 67 67                          1 V2000

+   -8.4556   -0.3071   -0.7336 C   0  0  0

+   -8.9532   -1.2303    0.1766 C   0  0  0

+   -7.1747   -0.4600   -1.2467 C   0  0  0

+   -9.2481    0.7752   -1.1383 N   0  0  0

+   -8.1738   -2.2997    0.5706 C   0  0  0

+   -6.3962   -1.5302   -0.8516 C   0  0  0

+   -9.7793    1.6032   -0.2171 C   0  0  0

+   -6.8938   -2.4520    0.0575 C   0  0  0

+  -10.7341    2.6892   -0.6413 C   0  0  0

+   -9.4888    1.4742    0.9535 O   0  0  0

+   -6.1266   -3.5051    0.4464 O   0  0  0

+  -11.1860    3.4798    0.5882 C   0  0  0

+   -4.8818   -3.3870   -0.2454 C   0  0  0

+  -12.3353    4.7870    0.0775 S   0  3  0

+   -3.9668   -4.5479    0.1495 C   0  0  0

+  -13.8436    3.8067   -0.1563 C   0  0  0

+  -12.6945    5.5380    1.6892 C   0  0  0

+   -2.6340   -4.4215   -0.5911 C   0  0  0

+   -3.7337   -4.5125    1.5589 O   0  0  0

+   -1.7794   -5.5057   -0.2223 O   0  0  0

+   -0.5577   -5.3322   -0.9429 C   0  0  0

+    0.4071   -6.4665   -0.5916 C   0  0  0

+   13.8084    1.2708    0.0436 C   0  0  0

+   13.3265    0.3510    0.9564 C   0  0  0

+   15.0816    1.1278   -0.4750 C   0  0  0

+   12.7968    2.6212   -0.4642 S   0  0  0

+   14.1179   -0.7115    1.3503 C   0  0  0

+   15.8732    0.0650   -0.0810 C   0  0  0

+   13.0715    3.6742    0.4495 O   0  0  0

+   12.9376    2.6996   -1.8760 O   0  0  0

+   11.3489    2.2241   -0.2144 O   0  0  0

+   15.3914   -0.8545    0.8316 C   0  0  0

+   16.2541   -2.0132    1.2607 C   0  0  0

+   -9.9185   -1.2958    0.0000 H   0  0  0

+   -6.6853    0.3746    0.0000 H   0  0  0

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+  6  8  2  0

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+ 27 62  1  0

+ 28 63  1  0

+ 33 64  1  0

+ 33 65  1  0

+ 33 66  1  0

+ 31 67  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+555-77-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+   -0.0517    0.4261    0.6405 N   0  0  0

+   -1.2448    0.6429   -0.1887 C   0  0  0

+    0.0288   -1.0185    0.8949 C   0  0  0

+    1.1087    0.7737   -0.1904 C   0  0  0

+   -2.4078    1.0914    0.6985 C   0  0  0

+    0.1540   -1.7643   -0.4351 C   0  0  0

+    2.2523    1.2533    0.7058 C   0  0  0

+   -3.8721    1.3574   -0.3192 Cl  0  0  0

+    0.2528   -3.5373   -0.1229 Cl  0  0  0

+    3.6766    1.6800   -0.3141 Cl  0  0  0

+   -1.9340    0.0112    0.0000 H   0  0  0

+   -0.9855   -0.2553    0.0000 H   0  0  0

+   -0.8205   -0.6279    0.0000 H   0  0  0

+   -0.7137   -1.5865    0.0000 H   0  0  0

+    0.9255   -0.1430    0.0000 H   0  0  0

+    1.8324    0.1819    0.0000 H   0  0  0

+   -1.7186    1.7231    0.0000 H   0  0  0

+   -2.6672    1.9896    0.0000 H   0  0  0

+    1.0033   -2.1549    0.0000 H   0  0  0

+    0.8965   -1.1963    0.0000 H   0  0  0

+    2.4354    2.1700    0.0000 H   0  0  0

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+  1  2  1  0

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+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13345-62-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+    0.8191    0.3844   -0.0833 C   0  0  0

+    0.0399   -0.8212   -0.3701 C   0  0  0

+    2.2816    0.2716    0.0118 C   0  0  0

+    0.1871    1.6050    0.0884 C   0  0  0

+   -1.3454   -0.7504   -0.4674 C   0  0  0

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+   -1.2049    1.6830   -0.0135 C   0  0  0

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+    4.4390    1.2541    0.3655 C   0  0  0

+   -1.8812    2.9078    0.1549 C   0  0  0

+   -3.3913    0.5857   -0.3812 C   0  0  0

+   -2.6017   -2.7956    0.7865 Cl  0  0  0

+    5.0367    0.0137    0.1825 C   0  0  0

+   -3.2353    2.9459    0.0483 C   0  0  0

+   -3.9824    1.7958   -0.2024 C   0  0  0

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+   -2.6423   -1.0724    0.0000 H   0  0  0

+   -3.1914   -1.9808    0.0000 H   0  0  0

+    2.5367   -3.1019    0.0000 H   0  0  0

+    4.7377   -2.0328    0.0000 H   0  0  0

+    5.0368    2.1087    0.0000 H   0  0  0

+   -1.3385    3.7985    0.0000 H   0  0  0

+   -3.9776   -0.2769    0.0000 H   0  0  0

+    6.0768   -0.0632    0.0000 H   0  0  0

+   -3.7200    3.8694    0.0000 H   0  0  0

+   -5.0235    1.8592    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+ 14 19  2  0

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+  7 13  2  0

+  9 11  1  0

+ 15 19  1  0

+ 20 21  1  0

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+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+589-17-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -1.8174    0.0060   -0.6249 C   0  0  0

+   -1.1375   -1.1923   -0.5138 C   0  0  0

+   -1.1362    1.2023   -0.4966 C   0  0  0

+   -3.3005    0.0085   -0.8923 C   0  0  0

+    0.2240   -1.1951   -0.2742 C   0  0  0

+    0.2248    1.2004   -0.2571 C   0  0  0

+   -4.1935   -0.0064    0.6739 Cl  0  0  0

+    0.9058    0.0013   -0.1457 C   0  0  0

+    2.7680   -0.0018    0.1827 Br  0  0  0

+   -1.6582   -2.0842    0.0000 H   0  0  0

+   -1.6546    2.0955    0.0000 H   0  0  0

+   -2.7881    0.9052    0.0000 H   0  0  0

+   -3.8263    0.8974    0.0000 H   0  0  0

+    0.7420   -2.0886    0.0000 H   0  0  0

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+  1  2  2  0

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+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+522-06-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 34                          1 V2000

+    0.1610    0.7421   -0.1533 C   0  0  0

+   -0.0488   -0.6597   -0.1441 C   0  0  0

+    1.4814    1.2376   -0.1407 C   0  0  0

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+   -1.3693   -1.1523   -0.1531 C   0  0  0

+    0.9895   -1.5023   -0.1261 N   0  0  0

+    2.5199    0.3114   -0.1195 C   0  0  0

+    1.7304    2.5702   -0.1485 O   0  0  0

+   -2.2090    1.1142   -0.1721 C   0  0  0

+   -2.4300   -0.2717   -0.1707 C   0  0  0

+   -1.5968   -2.4934   -0.1449 O   0  0  0

+    2.2368   -1.0718   -0.1132 C   0  0  0

+    3.9848    0.4157   -0.1001 C   0  0  0

+    1.9189    2.9632    1.2124 C   0  0  0

+   -3.4211    1.7450   -0.1856 O   0  0  0

+   -3.7788   -0.4935   -0.1813 O   0  0  0

+   -1.6792   -2.8900    1.2255 C   0  0  0

+    3.4240   -1.7146   -0.0934 O   0  0  0

+    4.4468   -0.8401   -0.0854 C   0  0  0

+   -4.3761    0.7534    0.2342 C   0  0  0

+   -0.7884    2.6293    0.0000 H   0  0  0

+    4.5411    1.2768    0.0000 H   0  0  0

+    2.8433    2.5198    0.0000 H   0  0  0

+    2.3623    3.8876    0.0000 H   0  0  0

+    0.9945    3.4066    0.0000 H   0  0  0

+   -2.6830   -2.6815    0.0000 H   0  0  0

+   -1.8877   -3.8938    0.0000 H   0  0  0

+   -0.6754   -3.0985    0.0000 H   0  0  0

+    5.4387   -1.0991    0.0000 H   0  0  0

+   -5.0247    1.5473    0.0000 H   0  0  0

+   -5.2415    0.2037    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+ 13 19  2  0

+ 15 20  1  0

+  7 12  1  0

+  9 10  2  0

+ 16 20  1  0

+ 18 19  1  0

+  4 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 17 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+ 20 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1768-31-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.2375   -0.8344    0.2264 C   0  0  0

+   -1.0537   -0.0885    0.0085 C   0  0  0

+    1.4845   -0.0838    0.6173 C   0  0  0

+    0.2718   -2.0340    0.0926 O   0  0  0

+   -2.3519   -1.2544   -0.4456 Cl  0  0  0

+   -1.5176    0.7662    1.5268 Cl  0  0  0

+   -0.8364    1.1150   -1.3163 Cl  0  0  0

+    2.9316   -0.9485   -0.0223 Cl  0  0  0

+    1.4253    1.5808   -0.0730 Cl  0  0  0

+    2.4357    0.4785    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+153954-29-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -0.2252   -0.8780    0.0028 C   0  0  0

+   -1.2768    0.0421    0.0024 C   0  0  0

+    1.1468   -0.3764    0.0011 C   0  0  0

+   -0.7693   -2.1162   -0.0004 N   0  0  0

+   -1.0152    1.4145    0.0006 C   0  0  0

+   -2.4410   -0.7065    0.0043 N   0  0  0

+    1.3594    1.0249   -0.0010 C   0  0  0

+    2.1898   -1.2049    0.0020 N   0  0  0

+   -2.0773   -2.0207   -0.0028 C   0  0  0

+    0.2535    1.8959   -0.0006 C   0  0  0

+   -2.1695    2.3833   -0.0003 C   0  0  0

+   -3.8097   -0.1840    0.0046 C   0  0  0

+    2.6099    1.4982   -0.0027 N   0  0  0

+    3.4112   -0.7158    0.0008 C   0  0  0

+   -2.9522   -3.0875   -0.0068 N   0  0  0

+   -1.6683    3.7215   -0.0021 O   0  0  0

+    3.6241    0.6618   -0.0022 C   0  0  0

+    4.5910   -1.6534    0.0017 C   0  0  0

+    0.4115    2.9256    0.0000 H   0  0  0

+   -3.0975    2.8566    0.0000 H   0  0  0

+   -2.7447    1.5147    0.0000 H   0  0  0

+   -3.4382    0.7893    0.0000 H   0  0  0

+   -4.7830    0.1875    0.0000 H   0  0  0

+   -4.1812   -1.1573    0.0000 H   0  0  0

+   -3.9801   -2.9181    0.0000 H   0  0  0

+   -2.5849   -4.0624    0.0000 H   0  0  0

+   -1.3029    4.6971    0.0000 H   0  0  0

+    4.5976    1.0326    0.0000 H   0  0  0

+    3.9428   -2.4690    0.0000 H   0  0  0

+    5.4066   -2.3016    0.0000 H   0  0  0

+    5.2392   -0.8378    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 11 16  1  0

+ 13 17  2  0

+ 14 18  1  0

+  6  9  1  0

+  7 10  1  0

+ 14 17  1  0

+ 10 19  1  0

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+ 12 22  1  0

+ 12 23  1  0

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+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2404-44-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+    2.5154   -0.5027    0.0607 C   0  0  0

+    1.2586    0.3207    0.3495 C   0  0  0

+    3.7544    0.2998    0.4629 C   0  0  0

+    0.0196   -0.4818   -0.0526 C   0  0  0

+    5.0112   -0.5237    0.1741 C   0  0  0

+    4.5696    0.5263   -0.6887 O   0  0  0

+   -1.2372    0.3416    0.2361 C   0  0  0

+   -2.4762   -0.4609   -0.1660 C   0  0  0

+   -3.7330    0.3625    0.1228 C   0  0  0

+   -4.9720   -0.4400   -0.2794 C   0  0  0

+   -6.2288    0.3834    0.0094 C   0  0  0

+    1.7865   -1.3360    0.0000 H   0  0  0

+    3.2400   -1.3398    0.0000 H   0  0  0

+    1.9875    1.1540    0.0000 H   0  0  0

+    0.5340    1.1578    0.0000 H   0  0  0

+    3.3000    1.3094    0.0000 H   0  0  0

+   -0.7093   -1.3151    0.0000 H   0  0  0

+    0.7442   -1.3189    0.0000 H   0  0  0

+    4.7330   -1.5953    0.0000 H   0  0  0

+    6.1155   -0.4440    0.0000 H   0  0  0

+   -0.5083    1.1749    0.0000 H   0  0  0

+   -1.9618    1.1787    0.0000 H   0  0  0

+   -3.2051   -1.2942    0.0000 H   0  0  0

+   -1.7516   -1.2980    0.0000 H   0  0  0

+   -3.0041    1.1958    0.0000 H   0  0  0

+   -4.4576    1.1996    0.0000 H   0  0  0

+   -5.7009   -1.2733    0.0000 H   0  0  0

+   -4.2474   -1.2771    0.0000 H   0  0  0

+   -5.6221    1.3095    0.0000 H   0  0  0

+   -7.1549    0.9901    0.0000 H   0  0  0

+   -6.8355   -0.5427    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  1  0

+  8  7  1  0

+  9  8  1  0

+ 10  9  1  0

+ 11 10  1  0

+  5  6  1  0

+  1 12  1  0

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+  9 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 11 30  1  0

+ 11 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91-93-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+    0.7074    0.0218   -0.0017 C   0  0  0

+   -0.7074   -0.0218   -0.0017 C   0  0  0

+    1.3566    1.2696   -0.0015 C   0  0  0

+    1.4353   -1.1886    0.0040 C   0  0  0

+   -1.3566   -1.2696   -0.0018 C   0  0  0

+   -1.4353    1.1886    0.0044 C   0  0  0

+    2.7131    1.3446   -0.0010 C   0  0  0

+    2.7864   -1.1840    0.0046 C   0  0  0

+   -2.7131   -1.3446   -0.0014 C   0  0  0

+   -2.7864    1.1840    0.0050 C   0  0  0

+    3.5002    0.0990   -0.0007 C   0  0  0

+    3.3348    2.5504   -0.0013 O   0  0  0

+   -3.5002   -0.0990   -0.0007 C   0  0  0

+   -3.3348   -2.5504   -0.0011 O   0  0  0

+    4.8159    0.1358   -0.0003 N   0  0  0

+    2.3081    3.5444   -0.0021 C   0  0  0

+   -4.8159   -0.1358   -0.0008 N   0  0  0

+   -2.3081   -3.5444   -0.0014 C   0  0  0

+    5.4709   -0.9289   -0.0001 C   0  0  0

+   -5.4709    0.9289   -0.0002 C   0  0  0

+    6.1039   -1.9577    0.0002 O   0  0  0

+   -6.1039    1.9577    0.0004 O   0  0  0

+    0.8041    2.1257    0.0000 H   0  0  0

+    0.9352   -2.0764    0.0000 H   0  0  0

+   -0.8041   -2.1257    0.0000 H   0  0  0

+   -0.9352    2.0764    0.0000 H   0  0  0

+    3.3044   -2.0615    0.0000 H   0  0  0

+   -3.3044    2.0615    0.0000 H   0  0  0

+    3.0168    4.2765    0.0000 H   0  0  0

+    1.5760    4.2531    0.0000 H   0  0  0

+    1.5994    2.8123    0.0000 H   0  0  0

+   -3.0168   -4.2765    0.0000 H   0  0  0

+   -1.5760   -4.2531    0.0000 H   0  0  0

+   -1.5994   -2.8123    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

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+  8 27  1  0

+ 10 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+40568-90-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.0813   -0.3718   -0.0016 C   0  0  0

+   -1.4814   -0.2419   -0.0015 C   0  0  0

+    0.7274    0.7787    0.0000 C   0  0  0

+    0.5243   -1.7042    0.0026 C   0  0  0

+   -2.0597    1.0484   -0.0002 C   0  0  0

+   -2.3004   -1.3930   -0.0022 C   0  0  0

+    2.1791    0.6082   -0.0002 C   0  0  0

+    0.1288    2.0525    0.0022 C   0  0  0

+    1.9033   -1.8319    0.0020 C   0  0  0

+   -0.3518   -2.8764    0.0069 C   0  0  0

+   -1.2213    2.1857    0.0005 C   0  0  0

+   -3.4548    1.1656    0.0000 C   0  0  0

+   -1.6936   -2.7217   -0.0026 C   0  0  0

+   -3.6877   -1.2330   -0.0020 C   0  0  0

+    2.7312   -0.6974   -0.0020 C   0  0  0

+    3.0316    1.7192    0.0009 C   0  0  0

+   -4.2430    0.0337   -0.0007 C   0  0  0

+   -4.0958    2.5294    0.0014 C   0  0  0

+    4.1326   -0.8450   -0.0026 C   0  0  0

+    4.3825    1.5377    0.0003 C   0  0  0

+    4.9301    0.2571   -0.0014 C   0  0  0

+    0.7372    2.9139    0.0000 H   0  0  0

+    2.3372   -2.7931    0.0000 H   0  0  0

+    0.0657   -3.8448    0.0000 H   0  0  0

+   -1.6500    3.1492    0.0000 H   0  0  0

+   -2.3137   -3.5747    0.0000 H   0  0  0

+   -4.3143   -2.0812    0.0000 H   0  0  0

+    2.6293    2.6940    0.0000 H   0  0  0

+   -5.2926    0.1364    0.0000 H   0  0  0

+   -3.1414    2.9780    0.0000 H   0  0  0

+   -4.5444    3.4838    0.0000 H   0  0  0

+   -5.0502    2.0808    0.0000 H   0  0  0

+    4.5624   -1.8080    0.0000 H   0  0  0

+    5.0208    2.3772    0.0000 H   0  0  0

+    5.9782    0.1401    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+  5 11  1  0

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+ 15 19  1  0

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+  8 11  2  0

+  9 15  1  0

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+ 14 17  2  0

+ 20 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

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+ 13 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96-48-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -0.7097   -0.0625   -0.0202 C   0  0  0

+    0.1883   -1.2802    0.0060 C   0  0  0

+    0.0309    1.0452   -0.1683 O   0  0  0

+   -1.9141   -0.0854    0.0732 O   0  0  0

+    1.6230   -0.7156   -0.0931 C   0  0  0

+    1.4073    0.7797    0.2340 C   0  0  0

+   -0.7436   -1.8498    0.0000 H   0  0  0

+    0.6749   -2.2580    0.0000 H   0  0  0

+    1.9434   -1.7598    0.0000 H   0  0  0

+    2.6888   -0.4767    0.0000 H   0  0  0

+    2.4989    0.8146    0.0000 H   0  0  0

+    1.4938    1.8685    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  6  1  0

+  2  7  1  0

+  2  8  1  0

+  5  9  1  0

+  5 10  1  0

+  6 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3268-87-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+    1.1782    0.6953   -0.0059 C   0  0  0

+    1.1782   -0.6953   -0.0031 C   0  0  0

+    2.3796    1.3866   -0.0047 C   0  0  0

+    0.0000    1.3759   -0.0040 O   0  0  0

+    2.3796   -1.3867    0.0009 C   0  0  0

+    0.0000   -1.3759   -0.0037 O   0  0  0

+    3.5777    0.6920   -0.0008 C   0  0  0

+    2.3824    3.1226   -0.0088 Cl  0  0  0

+   -1.1782    0.6953    0.0012 C   0  0  0

+    3.5777   -0.6920    0.0020 C   0  0  0

+    2.3823   -3.1226    0.0049 Cl  0  0  0

+   -1.1782   -0.6953   -0.0064 C   0  0  0

+    5.0819    1.5587    0.0007 Cl  0  0  0

+   -2.3796    1.3867    0.0043 C   0  0  0

+    5.0819   -1.5587    0.0075 Cl  0  0  0

+   -2.3796   -1.3867   -0.0059 C   0  0  0

+   -3.5777    0.6920    0.0101 C   0  0  0

+   -2.3824    3.1227    0.0014 Cl  0  0  0

+   -3.5777   -0.6921   -0.0082 C   0  0  0

+   -2.3823   -3.1226   -0.0030 Cl  0  0  0

+   -5.0819    1.5587    0.0139 Cl  0  0  0

+   -5.0819   -1.5587   -0.0075 Cl  0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

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+ 16 20  1  0

+ 17 21  1  0

+ 19 22  1  0

+  7 10  1  0

+  9 12  2  0

+ 17 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+82486-82-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+   -0.8024   -0.1966   -0.2912 N   0  0  0

+   -0.0500    0.4752   -1.3537 C   0  0  0

+   -1.7691    0.5572    0.5109 C   0  0  0

+   -0.6016   -1.5613   -0.0460 N   0  3  0

+    1.2517    1.0378   -0.7793 C   0  0  0

+   -3.1455    0.4908   -0.1540 C   0  0  0

+   -1.2271   -2.1199    0.8373 O   0  0  0

+    0.1985   -2.1892   -0.7162 O   0  5  0

+    2.0357   -0.0293   -0.2420 O   0  0  0

+   -4.1551    1.2781    0.6837 C   0  0  0

+    3.2205    0.5517    0.2714 N   0  3  0

+   -5.5314    1.2117    0.0187 C   0  0  0

+    3.3921    1.7551    0.1934 O   0  0  0

+    4.0682   -0.1519    0.7910 O   0  5  0

+   -0.0417    1.4354    0.0000 H   0  0  0

+   -0.9247    0.8714    0.0000 H   0  0  0

+   -0.9886    1.1165    0.0000 H   0  0  0

+   -2.0848    1.4640    0.0000 H   0  0  0

+    2.0661    1.5466    0.0000 H   0  0  0

+    0.8056    1.8881    0.0000 H   0  0  0

+   -3.9260   -0.0685    0.0000 H   0  0  0

+   -2.8298   -0.4160    0.0000 H   0  0  0

+   -3.3746    1.8374    0.0000 H   0  0  0

+   -4.4708    2.1849    0.0000 H   0  0  0

+   -5.5777    2.1708    0.0000 H   0  0  0

+   -6.4905    1.1654    0.0000 H   0  0  0

+   -5.4851    0.2526    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  9 11  1  0

+ 10 12  1  0

+ 11 13  2  0

+ 11 14  1  0

+  2 15  1  0

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+  3 17  1  0

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+  5 19  1  0

+  5 20  1  0

+  6 21  1  0

+  6 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+617-35-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.2042   -0.3970   -0.0013 C   0  0  0

+   -0.9383    0.3145   -0.0003 O   0  0  0

+    1.5193    0.3048   -0.0004 C   0  0  0

+    0.1636   -1.6090    0.0020 O   0  0  0

+   -2.2193   -0.3690   -0.0012 C   0  0  0

+    2.7985   -0.4919   -0.0015 C   0  0  0

+    1.5596    1.5119    0.0013 O   0  0  0

+   -3.3483    0.6635    0.0003 C   0  0  0

+   -3.0403   -1.0844    0.0000 H   0  0  0

+   -1.6013   -1.2656    0.0000 H   0  0  0

+    2.2228   -1.4162    0.0000 H   0  0  0

+    3.7228   -1.0676    0.0000 H   0  0  0

+    3.3742    0.4324    0.0000 H   0  0  0

+   -2.6134    1.4671    0.0000 H   0  0  0

+   -4.1519    1.3984    0.0000 H   0  0  0

+   -4.0832   -0.1401    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  2  0

+  5  2  1  0

+  6  3  1  0

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+  8  5  1  0

+  5  9  1  0

+  5 10  1  0

+  6 11  1  0

+  6 12  1  0

+  6 13  1  0

+  8 14  1  0

+  8 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+683-51-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.0070    0.6569   -0.0015 C   0  0  0

+   -1.4280    0.3687    0.0012 C   0  0  0

+    0.4339    1.9221    0.0003 C   0  0  0

+    1.1540   -0.6462    0.0002 Cl  0  0  0

+   -1.8159   -0.7809   -0.0004 O   0  0  0

+   -2.1215    1.1566    0.0000 H   0  0  0

+    1.4630    2.1287    0.0000 H   0  0  0

+   -0.2596    2.7100    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111-84-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+    0.0000   -0.3926    0.0000 C   0  0  0

+   -1.2492    0.4908    0.0000 C   0  0  0

+    1.2492    0.4908    0.0000 C   0  0  0

+   -2.4985   -0.3926    0.0000 C   0  0  0

+    2.4985   -0.3926    0.0000 C   0  0  0

+   -3.7477    0.4908    0.0000 C   0  0  0

+    3.7477    0.4908    0.0000 C   0  0  0

+   -4.9969   -0.3926    0.0000 C   0  0  0

+    4.9969   -0.3926    0.0000 C   0  0  0

+   -0.7642   -1.2486    0.0000 H   0  0  0

+    0.7642   -1.2486    0.0000 H   0  0  0

+   -0.4850    1.3468    0.0000 H   0  0  0

+   -2.0134    1.3468    0.0000 H   0  0  0

+    2.0134    1.3468    0.0000 H   0  0  0

+    0.4850    1.3468    0.0000 H   0  0  0

+   -3.2627   -1.2486    0.0000 H   0  0  0

+   -1.7343   -1.2486    0.0000 H   0  0  0

+    1.7343   -1.2486    0.0000 H   0  0  0

+    3.2627   -1.2486    0.0000 H   0  0  0

+   -2.9835    1.3468    0.0000 H   0  0  0

+   -4.5119    1.3468    0.0000 H   0  0  0

+    4.5119    1.3468    0.0000 H   0  0  0

+    2.9835    1.3468    0.0000 H   0  0  0

+   -5.6595    0.5443    0.0000 H   0  0  0

+   -5.9338   -1.0551    0.0000 H   0  0  0

+   -4.3344   -1.3295    0.0000 H   0  0  0

+    4.3344   -1.3295    0.0000 H   0  0  0

+    5.9338   -1.0551    0.0000 H   0  0  0

+    5.6595    0.5443    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  3  5  1  0

+  4  6  1  0

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+  1 10  1  0

+  1 11  1  0

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+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+  8 25  1  0

+  8 26  1  0

+  9 27  1  0

+  9 28  1  0

+  9 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+517-66-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 50                          1 V2000

+   -0.7500    0.4236    0.0328 C   0  0  0

+   -1.7205   -0.5691   -0.1205 C   0  0  0

+    0.6825    0.0416    0.0397 C   0  0  0

+   -1.1244    1.7572    0.1833 C   0  0  0

+   -1.2986   -2.0077   -0.2543 C   0  0  0

+   -3.0545   -0.2215   -0.1526 C   0  0  0

+    1.0255   -1.2852    0.2989 C   0  0  0

+    1.6738    0.9857   -0.2070 C   0  0  0

+   -2.4745    2.0946    0.1756 C   0  0  0

+   -0.3903    2.8948    0.3509 O   0  0  0

+   -0.0549   -2.2909    0.5855 C   0  0  0

+   -2.3885   -2.8807    0.2035 N   0  0  0

+   -3.4279    1.1060    0.0063 C   0  0  0

+   -4.1278   -1.2479   -0.3874 C   0  0  0

+    2.3524   -1.6641    0.2999 C   0  0  0

+    3.0038    0.6013   -0.2005 C   0  0  0

+   -2.5873    3.4446    0.3458 O   0  0  0

+   -1.2855    3.9796    0.0425 C   0  0  0

+   -3.5389   -2.6231   -0.6624 C   0  0  0

+   -1.9624   -4.2616   -0.0603 C   0  0  0

+    3.3426   -0.7256    0.0508 C   0  0  0

+    3.9785    1.5190   -0.4400 O   0  0  0

+    4.6492   -1.1024    0.0532 O   0  0  0

+    3.3233    2.7698   -0.6593 C   0  0  0

+    4.6747   -2.5024    0.3387 C   0  0  0

+   -1.0662   -3.0197    0.0000 H   0  0  0

+    1.4272    1.9943    0.0000 H   0  0  0

+   -0.4811   -3.2377    0.0000 H   0  0  0

+    0.7889   -2.8960    0.0000 H   0  0  0

+   -4.4348    1.3594    0.0000 H   0  0  0

+   -4.7509   -0.4173    0.0000 H   0  0  0

+   -5.0268   -1.7675    0.0000 H   0  0  0

+    2.5994   -2.6726    0.0000 H   0  0  0

+   -0.4227    4.5572    0.0000 H   0  0  0

+   -1.7741    4.8958    0.0000 H   0  0  0

+   -4.5573   -2.8256    0.0000 H   0  0  0

+   -3.5514   -3.6614    0.0000 H   0  0  0

+   -2.9546   -4.5677    0.0000 H   0  0  0

+   -1.6563   -5.2538    0.0000 H   0  0  0

+   -0.9702   -3.9555    0.0000 H   0  0  0

+    4.2431    3.2516    0.0000 H   0  0  0

+    2.8415    3.6896    0.0000 H   0  0  0

+    2.4035    2.2880    0.0000 H   0  0  0

+    3.6365   -2.5213    0.0000 H   0  0  0

+    4.6936   -3.5406    0.0000 H   0  0  0

+    5.7129   -2.4835    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+  6 13  1  0

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+  8 16  1  0

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+ 10 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 15 21  1  0

+ 16 22  1  0

+ 21 23  1  0

+ 22 24  1  0

+ 23 25  1  0

+  7 11  1  0

+  9 13  2  0

+ 14 19  1  0

+ 16 21  2  0

+ 17 18  1  0

+  5 26  1  0

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+ 11 28  1  0

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+ 24 41  1  0

+ 24 42  1  0

+ 24 43  1  0

+ 25 44  1  0

+ 25 45  1  0

+ 25 46  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13676-54-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 44                          1 V2000

+    4.6337   -0.5064   -0.0896 N   0  0  0

+    3.4895    0.3030   -0.0669 C   0  0  0

+    5.6886   -0.3812    0.7356 C   0  0  0

+    4.8422   -1.5308   -0.9361 C   0  0  0

+    2.8986    0.7054   -1.2568 C   0  0  0

+    2.9416    0.6992    1.1458 C   0  0  0

+    6.6808   -1.4219    0.3870 C   0  0  0

+    5.8068    0.4458    1.6165 O   0  0  0

+    6.1635   -2.1245   -0.6348 C   0  0  0

+    4.0761   -1.9049   -1.8004 O   0  0  0

+    1.7707    1.5027   -1.2312 C   0  0  0

+    1.8140    1.4963    1.1650 C   0  0  0

+    1.2305    1.8999   -0.0222 C   0  0  0

+    0.0001    2.7697    0.0022 C   0  0  0

+   -1.2299    1.8993    0.0252 C   0  0  0

+   -1.7699    1.4999    1.2336 C   0  0  0

+   -1.8196    1.5064   -1.1625 C   0  0  0

+   -2.8977    0.7024    1.2579 C   0  0  0

+   -2.9471    0.7092   -1.1446 C   0  0  0

+   -3.4887    0.3021    0.0674 C   0  0  0

+   -4.6328   -0.5074    0.0888 N   0  0  0

+   -5.6876   -0.3812   -0.7364 C   0  0  0

+   -4.8414   -1.5330    0.9339 C   0  0  0

+   -6.6797   -1.4225   -0.3893 C   0  0  0

+   -5.8054    0.4466   -1.6166 O   0  0  0

+   -6.1626   -2.1264    0.6316 C   0  0  0

+   -4.0753   -1.9083    1.7977 O   0  0  0

+    2.4514    0.0609    0.0000 H   0  0  0

+    3.3979    1.3374    0.0000 H   0  0  0

+    7.4637   -1.3722    0.0000 H   0  0  0

+    6.3628   -2.8833    0.0000 H   0  0  0

+    1.3119    0.8663    0.0000 H   0  0  0

+    2.2636    2.1392    0.0000 H   0  0  0

+    0.5224    3.3550    0.0000 H   0  0  0

+   -0.5225    3.3548    0.0000 H   0  0  0

+   -1.3102    0.8642    0.0000 H   0  0  0

+   -2.2636    2.1532    0.0000 H   0  0  0

+   -2.4512    0.0573    0.0000 H   0  0  0

+   -3.4093    1.3431    0.0000 H   0  0  0

+   -7.4626   -1.3725    0.0000 H   0  0  0

+   -6.3624   -2.8850    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

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+ 23 27  2  0

+  7  9  2  0

+ 12 13  1  0

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+ 11 32  1  0

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+ 16 36  1  0

+ 17 37  1  0

+ 18 38  1  0

+ 19 39  1  0

+ 24 40  1  0

+ 26 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+71708-92-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+    1.7612   -0.0546    0.2784 C   0  0  0

+    3.0531    0.4721    0.4061 N   0  0  0

+    1.0878   -0.5223    1.3992 C   0  0  0

+    1.1514   -0.1039   -0.9679 C   0  0  0

+    4.0132    0.1226   -0.4729 C   0  0  0

+    3.3501    1.3716    1.4586 O   0  0  0

+   -0.1853   -1.0412    1.2728 C   0  0  0

+   -0.1220   -0.6232   -1.0932 C   0  0  0

+    5.0797   -0.8635   -0.0712 C   0  0  0

+    4.0189    0.6018   -1.5871 O   0  0  0

+   -0.7920   -1.0956    0.0260 C   0  0  0

+   -2.0457   -1.6067   -0.0980 O   0  0  0

+   -2.9020   -0.5517   -0.0952 C   0  0  0

+   -4.2701   -0.7674   -0.0147 C   0  0  0

+   -2.4092    0.7437   -0.1672 C   0  0  0

+   -5.1386    0.3071   -0.0121 C   0  0  0

+   -3.2818    1.8143   -0.1642 C   0  0  0

+   -4.6454    1.5963   -0.0896 C   0  0  0

+    1.5795   -1.4286    0.0000 H   0  0  0

+    0.9124    0.8991    0.0000 H   0  0  0

+    3.6734    2.3507    0.0000 H   0  0  0

+    0.0580   -2.0432    0.0000 H   0  0  0

+   -0.6169    0.2813    0.0000 H   0  0  0

+    4.3797   -1.6206    0.0000 H   0  0  0

+    5.8368   -1.5635    0.0000 H   0  0  0

+    5.7797   -0.1064    0.0000 H   0  0  0

+   -4.6404   -1.7297    0.0000 H   0  0  0

+   -1.3913    0.9081    0.0000 H   0  0  0

+   -6.1570    0.1457    0.0000 H   0  0  0

+   -2.9145    2.7778    0.0000 H   0  0  0

+   -5.2953    2.3968    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

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+  7 11  1  0

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+  8 11  2  0

+ 17 18  1  0

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+  9 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+552-16-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.3190    0.7488   -0.0314 C   0  0  0

+    0.4559   -0.6378    0.0561 C   0  0  0

+    1.4583    1.5552   -0.0737 C   0  0  0

+   -1.0249    1.3597   -0.0852 C   0  0  0

+    1.7141   -1.2022    0.1003 C   0  0  0

+   -0.7460   -1.5005    0.1020 N   0  3  0

+    2.7100    0.9779   -0.0288 C   0  0  0

+   -1.7281    1.3403   -1.2340 O   0  0  0

+   -1.4959    1.8796    0.9065 O   0  0  0

+    2.8385   -0.3973    0.0580 C   0  0  0

+   -0.7624   -2.5549   -0.5074 O   0  0  0

+   -1.7187   -1.1558    0.7491 O   0  5  0

+    1.3633    2.5859    0.0000 H   0  0  0

+    1.8172   -2.2321    0.0000 H   0  0  0

+    3.5549    1.5759    0.0000 H   0  0  0

+   -2.7628    1.3118    0.0000 H   0  0  0

+    3.7801   -0.8271    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  7 10  1  0

+  3 13  1  0

+  5 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+134998-79-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+   -0.1735    0.4133    0.0085 C   0  0  0

+    0.1641   -0.9506   -0.0097 C   0  0  0

+    0.8510    1.3807    0.0214 C   0  0  0

+   -1.5332    0.7986    0.0079 C   0  0  0

+    1.5219   -1.3283   -0.0124 C   0  0  0

+   -0.8584   -1.9256   -0.0246 C   0  0  0

+    2.2175    0.9756    0.0153 C   0  0  0

+    0.4993    2.7337    0.0398 C   0  0  0

+   -2.5380   -0.1991   -0.0118 C   0  0  0

+   -1.8443    2.1604    0.0263 C   0  0  0

+    2.5414   -0.3324    0.0057 C   0  0  0

+    1.8424   -2.6887   -0.0320 C   0  0  0

+   -2.2128   -1.5121   -0.0203 C   0  0  0

+   -0.4978   -3.2754   -0.0438 C   0  0  0

+    3.2530    2.0714    0.0133 C   0  0  0

+   -0.8324    3.1014    0.0446 C   0  0  0

+   -3.9636    0.2001   -0.0121 N   0  3  0

+    3.9684   -0.8188    0.0199 C   0  0  0

+    0.8360   -3.6356   -0.0473 C   0  0  0

+    4.6153    1.5348    0.4442 C   0  0  0

+   -4.7468   -0.3378    0.7499 O   0  0  0

+   -4.3533    1.0665   -0.7744 O   0  5  0

+    4.9273    0.2925   -0.3984 C   0  0  0

+    1.2500    3.4732    0.0000 H   0  0  0

+   -2.8515    2.4704    0.0000 H   0  0  0

+    2.8515   -2.9923    0.0000 H   0  0  0

+   -2.9776   -2.2370    0.0000 H   0  0  0

+   -1.2440   -4.0195    0.0000 H   0  0  0

+    3.7605    2.9949    0.0000 H   0  0  0

+    2.4014    2.6921    0.0000 H   0  0  0

+   -1.0827    4.1250    0.0000 H   0  0  0

+    3.5041   -1.7648    0.0000 H   0  0  0

+    4.8475   -1.3999    0.0000 H   0  0  0

+    1.0922   -4.6578    0.0000 H   0  0  0

+    5.6683    1.5758    0.0000 H   0  0  0

+    4.7916    2.5737    0.0000 H   0  0  0

+    5.5689   -0.5435    0.0000 H   0  0  0

+    5.8760    0.7512    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  2  0

+  9 17  1  0

+ 11 18  1  0

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+ 15 20  1  0

+ 17 21  2  0

+ 17 22  1  0

+ 18 23  1  0

+  7 11  2  0

+  9 13  2  0

+ 10 16  1  0

+ 14 19  2  0

+ 20 23  1  0

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+ 15 30  1  0

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+ 18 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+ 23 37  1  0

+ 23 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+90147-21-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+   -0.9588    0.0674    0.0039 C   0  0  0

+   -2.1045   -0.6454   -0.0112 O   0  0  0

+   -1.2952    1.4056    0.0263 C   0  0  0

+    0.3534   -0.4628    0.0032 C   0  0  0

+   -3.1508    0.1918    0.0008 C   0  0  0

+   -2.6967    1.4649    0.0239 C   0  0  0

+    1.4232    0.3729    0.0196 C   0  0  0

+   -4.5749   -0.2124   -0.0092 N   0  3  0

+    2.7332   -0.1565    0.0189 C   0  0  0

+   -5.4489    0.6359    0.0033 O   0  0  0

+   -4.8726   -1.3933   -0.0300 O   0  5  0

+    3.7970    0.6745    0.0352 O   0  0  0

+    2.9026   -1.3616    0.0036 O   0  0  0

+    4.9641   -0.1474   -0.0296 C   0  0  0

+    5.7743    0.2148   -1.2760 C   0  0  0

+    5.8189    0.0813    1.2185 C   0  0  0

+   -0.6555    2.1912    0.0000 H   0  0  0

+    0.4943   -1.4660    0.0000 H   0  0  0

+   -3.2628    2.3051    0.0000 H   0  0  0

+    1.2823    1.3761    0.0000 H   0  0  0

+    4.7867   -1.1448    0.0000 H   0  0  0

+    6.1878   -0.7101    0.0000 H   0  0  0

+    6.6992    0.6283    0.0000 H   0  0  0

+    5.3608    1.1397    0.0000 H   0  0  0

+    6.0807   -0.8974    0.0000 H   0  0  0

+    6.7976    0.3431    0.0000 H   0  0  0

+    5.5571    1.0600    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  2  0

+  8 11  1  0

+  9 12  1  0

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+ 12 14  1  0

+ 14 15  1  0

+ 14 16  1  0

+  5  6  2  0

+  3 17  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+ 14 21  1  0

+ 15 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1732-29-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+    0.0104   -0.6968    0.0103 C   0  0  0

+   -1.2384   -0.3185   -0.0042 C   0  0  0

+    1.0959    0.3003    0.0014 C   0  0  0

+    0.3517   -2.1314    0.0419 C   0  0  0

+   -1.5878    1.1132   -0.0306 C   0  0  0

+   -2.3189   -1.3225    0.0053 C   0  0  0

+    2.3414   -0.1132    0.0170 C   0  0  0

+    0.7543    1.7324   -0.0241 C   0  0  0

+   -0.6057   -3.0280    0.0553 C   0  0  0

+    1.7799   -2.4933    0.0576 C   0  0  0

+   -0.5085    2.1149   -0.0407 C   0  0  0

+   -2.8534    1.4603   -0.0449 C   0  0  0

+   -2.0204   -2.5997    0.0283 C   0  0  0

+   -3.7078   -0.8311   -0.0122 C   0  0  0

+    2.6871   -1.5402    0.0425 C   0  0  0

+    3.3385    0.8043    0.0089 N   0  3  0

+   -3.9332    0.4652   -0.0350 C   0  0  0

+   -3.1751    2.7836   -0.0693 O   0  0  0

+    4.1817    0.7795   -0.8697 O   0  0  0

+    3.3915    1.6538    0.8802 O   0  5  0

+    1.4978    2.4327    0.0000 H   0  0  0

+   -0.3735   -4.0226    0.0000 H   0  0  0

+    2.0631   -3.4746    0.0000 H   0  0  0

+   -0.7384    3.1101    0.0000 H   0  0  0

+   -2.7655   -3.2983    0.0000 H   0  0  0

+   -4.4880   -1.4902    0.0000 H   0  0  0

+    3.6738   -1.8043    0.0000 H   0  0  0

+   -4.9005    0.7933    0.0000 H   0  0  0

+   -3.4164    3.7761    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  2  0

+  3  8  1  0

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+  6 13  2  0

+  6 14  1  0

+  7 15  1  0

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+ 12 17  1  0

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+ 16 19  2  0

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+  8 11  2  0

+  9 13  1  0

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+ 14 17  2  0

+  8 21  1  0

+  9 22  1  0

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+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+95-68-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.6819    0.8002    0.0018 C   0  0  0

+   -1.1026   -0.5234    0.0004 C   0  0  0

+    0.6677    1.0943    0.0017 C   0  0  0

+   -1.6966    1.9144   -0.0028 C   0  0  0

+   -0.1637   -1.5475   -0.0011 C   0  0  0

+   -2.4666   -0.8243    0.0010 N   0  0  0

+    1.5994    0.0727    0.0001 C   0  0  0

+    1.1839   -1.2465   -0.0013 C   0  0  0

+    3.0711    0.3973    0.0000 C   0  0  0

+    0.9839    2.0868    0.0000 H   0  0  0

+   -0.9265    2.6158    0.0000 H   0  0  0

+   -2.3980    2.6845    0.0000 H   0  0  0

+   -2.4667    1.2130    0.0000 H   0  0  0

+   -0.4760   -2.5412    0.0000 H   0  0  0

+   -3.1695   -0.0556    0.0000 H   0  0  0

+   -2.7809   -1.8174    0.0000 H   0  0  0

+    1.8883   -2.0138    0.0000 H   0  0  0

+    3.2955   -0.6199    0.0000 H   0  0  0

+    4.0883    0.6217    0.0000 H   0  0  0

+    2.8467    1.4145    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  2  0

+  5  8  2  0

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+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+27729-98-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    0.3498    1.0622   -0.7152 C   0  0  2

+   -0.4495    1.1647    0.5854 C   0  0  1

+    1.6872    0.4271   -0.4342 C   0  0  0

+    0.2381    2.2825    0.0199 O   0  0  0

+   -1.9187    1.2646    0.2655 C   0  0  0

+    1.8292   -0.9462   -0.5096 C   0  0  0

+    2.7723    1.2182   -0.1069 C   0  0  0

+   -2.7315    0.0431    0.1508 C   0  0  0

+   -2.4313    2.3513    0.1026 O   0  0  0

+    3.0550   -1.5297   -0.2521 C   0  0  0

+    3.9994    0.6368    0.1511 C   0  0  0

+   -4.0955    0.1316   -0.1459 C   0  0  0

+   -2.1430   -1.2123    0.3323 C   0  0  0

+    4.1415   -0.7385    0.0815 C   0  0  0

+   -4.8502   -1.0173   -0.2516 C   0  0  0

+   -2.9114   -2.3523    0.2233 C   0  0  0

+    5.3404   -1.3079    0.3334 F   0  0  0

+   -4.2614   -2.2561   -0.0649 C   0  0  0

+    0.0621    0.0818    0.0000 H   0  0  0

+   -0.5492    0.1478    0.0000 H   0  0  0

+    0.9945   -1.5355    0.0000 H   0  0  0

+    2.6767    2.2355    0.0000 H   0  0  0

+    3.1494   -2.5471    0.0000 H   0  0  0

+    4.8336    1.2269    0.0000 H   0  0  0

+   -4.5513    1.0461    0.0000 H   0  0  0

+   -1.1243   -1.2913    0.0000 H   0  0  0

+   -5.8696   -0.9471    0.0000 H   0  0  0

+   -2.4639   -3.2709    0.0000 H   0  0  0

+   -4.8376   -3.0999    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

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+  2  4  1  0

+ 11 14  2  0

+ 16 18  2  0

+  1 19  1  0

+  2 20  1  0

+  6 21  1  0

+  7 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+119-15-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    0.8529   -0.7652   -0.2703 C   0  0  0

+    0.3881    0.2491   -1.0979 C   0  0  0

+    2.1221   -0.6873    0.2689 C   0  0  0

+   -0.0133   -1.9253    0.0381 N   0  3  0

+   -0.8948    0.1733   -1.6453 N   0  0  0

+    1.2025    1.3391   -1.3802 C   0  0  0

+    2.9298    0.3988   -0.0142 C   0  0  0

+   -0.1010   -2.3325    1.1827 O   0  0  0

+   -0.6383   -2.4726   -0.8526 O   0  5  0

+   -2.0160    0.3660   -0.8301 C   0  0  0

+    2.4702    1.4105   -0.8377 C   0  0  0

+    4.2892    0.4791    0.5659 N   0  3  0

+   -3.2313   -0.2134   -1.1716 C   0  0  0

+   -1.9128    1.1320    0.3235 C   0  0  0

+    5.0019    1.4351    0.3176 O   0  0  0

+    4.6952   -0.4109    1.2917 O   0  5  0

+   -4.3369   -0.0227   -0.3668 C   0  0  0

+   -3.0198    1.3217    1.1274 C   0  0  0

+   -4.2342    0.7474    0.7826 C   0  0  0

+   -5.3238    0.9351    1.5744 O   0  0  0

+    2.5284   -1.4376    0.0000 H   0  0  0

+   -0.9422   -0.6786    0.0000 H   0  0  0

+    0.7989    2.0908    0.0000 H   0  0  0

+    2.9118    2.1405    0.0000 H   0  0  0

+   -3.1147   -1.0586    0.0000 H   0  0  0

+   -1.2252    1.6371    0.0000 H   0  0  0

+   -5.0245   -0.5279    0.0000 H   0  0  0

+   -3.1355    2.1670    0.0000 H   0  0  0

+   -6.1646    1.0799    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 17 19  1  0

+ 19 20  1  0

+  7 11  1  0

+ 18 19  2  0

+  3 21  1  0

+  5 22  1  0

+  6 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 20 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+622-96-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.9731    0.0010   -0.2937 C   0  0  0

+   -0.2887   -1.1966   -0.2004 C   0  0  0

+   -0.2880    1.1977   -0.1989 C   0  0  0

+   -2.4652    0.0017   -0.5050 C   0  0  0

+    1.0806   -1.1973   -0.0123 C   0  0  0

+    1.0817    1.1970   -0.0108 C   0  0  0

+   -3.1724   -0.0023    0.8517 C   0  0  0

+    1.7659   -0.0003    0.0825 C   0  0  0

+    3.2590   -0.0010    0.2870 C   0  0  0

+   -0.8080   -2.0910    0.0000 H   0  0  0

+   -0.8065    2.0926    0.0000 H   0  0  0

+   -1.9495    0.8982    0.0000 H   0  0  0

+   -2.9856    0.8955    0.0000 H   0  0  0

+    1.5991   -2.0922    0.0000 H   0  0  0

+    1.6010    2.0914    0.0000 H   0  0  0

+   -3.1782    1.0319    0.0000 H   0  0  0

+   -4.2066   -0.0081    0.0000 H   0  0  0

+   -3.1666   -1.0365    0.0000 H   0  0  0

+    3.2585   -1.0353    0.0000 H   0  0  0

+    4.2933   -0.0015    0.0000 H   0  0  0

+    3.2595    1.0333    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  8  9  1  0

+  6  8  2  0

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+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+286-75-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+   -1.8024    0.7628    0.1527 C   0  0  0

+   -1.7478   -0.6880   -0.3067 C   0  0  0

+   -1.1718    0.3462   -1.0654 O   0  0  0

+   -0.6757    1.0525    1.1862 C   0  0  0

+   -0.8766   -1.6928    0.3143 C   0  0  0

+    0.5382    1.5460    0.3732 C   0  0  0

+    0.5223   -1.3013    0.8330 C   0  0  0

+    1.1573    0.6409   -0.6254 C   0  0  0

+    1.3193   -0.8554   -0.4213 C   0  0  0

+    2.3469    0.0556   -0.0650 O   0  0  0

+   -2.5949    1.3538    0.0000 H   0  0  0

+   -2.6673   -1.0510    0.0000 H   0  0  0

+   -0.8983    0.0893    0.0000 H   0  0  0

+    0.0766    0.4112    0.0000 H   0  0  0

+   -1.7104   -2.2239    0.0000 H   0  0  0

+   -0.4735   -2.5954    0.0000 H   0  0  0

+    1.3918    2.0446    0.0000 H   0  0  0

+    0.1016    2.4329    0.0000 H   0  0  0

+    0.3534   -2.2753    0.0000 H   0  0  0

+    1.3291   -1.8726    0.0000 H   0  0  0

+    0.2300    0.2983    0.0000 H   0  0  0

+    1.8918   -1.6613    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  4  6  1  0

+  5  7  1  0

+  6  8  1  0

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+  5 15  1  0

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+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+881-03-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -0.5850    0.2101   -0.0019 C   0  0  0

+   -1.5440   -0.8337   -0.0014 C   0  0  0

+    0.7828   -0.1111   -0.0009 C   0  0  0

+   -1.0209    1.5462    0.0023 C   0  0  0

+   -1.1082   -2.1694    0.0008 C   0  0  0

+   -2.9122   -0.5121   -0.0025 C   0  0  0

+    1.1680   -1.4168    0.0007 C   0  0  0

+    1.7997    0.9646   -0.0010 N   0  3  0

+   -2.3540    1.8196    0.0068 C   0  0  0

+    0.2253   -2.4428    0.0023 C   0  0  0

+   -3.2970    0.7932   -0.0041 C   0  0  0

+    2.6360   -1.7575    0.0018 C   0  0  0

+    2.2174    1.4078    1.0538 O   0  0  0

+    2.2187    1.4064   -1.0558 O   0  5  0

+   -0.3247    2.3260    0.0000 H   0  0  0

+   -1.8044   -2.9492    0.0000 H   0  0  0

+   -3.6305   -1.2716    0.0000 H   0  0  0

+   -2.6756    2.8143    0.0000 H   0  0  0

+    0.5469   -3.4375    0.0000 H   0  0  0

+   -4.3153    1.0297    0.0000 H   0  0  0

+    2.3997   -2.7758    0.0000 H   0  0  0

+    3.6543   -1.9938    0.0000 H   0  0  0

+    2.8723   -0.7392    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  8 13  2  0

+  8 14  1  0

+  7 10  2  0

+  9 11  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100310-95-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+   -2.6188   -0.0532   -0.0270 C   0  0  0

+   -1.7390   -1.1410   -0.0676 C   0  0  0

+   -1.9376    1.1668    0.0381 C   0  0  0

+   -4.0110   -0.1719   -0.0436 C   0  0  0

+   -0.3776   -0.5743   -0.0228 C   0  0  0

+   -2.3075   -2.4021   -0.1344 C   0  0  0

+   -0.4986    0.8365    0.0415 C   0  0  0

+   -2.7117    2.3135    0.0818 C   0  0  0

+   -4.5483   -1.4692   -0.1052 C   0  0  0

+   -4.7612    1.0156    0.0022 C   0  0  0

+    0.8877   -1.1585   -0.0330 C   0  0  0

+   -3.6949   -2.5372   -0.1567 C   0  0  0

+    0.6465    1.6209    0.0935 C   0  0  0

+   -4.1022    2.2128    0.0609 C   0  0  0

+    2.0154   -0.3738    0.0191 C   0  0  0

+    1.9009    1.0202    0.0835 C   0  0  0

+    3.3855   -1.0006    0.0098 C   0  0  0

+    3.1300    1.8388    0.1383 C   0  0  0

+    4.3593   -0.1041   -0.7524 C   0  0  0

+    3.8426   -1.1664    1.3535 O   0  0  0

+    4.2833    1.3107   -0.2477 C   0  0  0

+    5.6902   -0.5973   -0.5865 O   0  0  0

+   -1.6974   -3.2527    0.0000 H   0  0  0

+   -2.2542    3.2550    0.0000 H   0  0  0

+   -5.5847   -1.6161    0.0000 H   0  0  0

+   -5.8075    0.9841    0.0000 H   0  0  0

+    0.9794   -2.2013    0.0000 H   0  0  0

+   -4.1023   -3.5014    0.0000 H   0  0  0

+    0.5660    2.6646    0.0000 H   0  0  0

+   -4.6670    3.0941    0.0000 H   0  0  0

+    2.9890   -1.9694    0.0000 H   0  0  0

+    3.0473    2.8823    0.0000 H   0  0  0

+    3.3898    0.2905    0.0000 H   0  0  0

+    4.8266   -1.5233    0.0000 H   0  0  0

+    5.1487    1.8996    0.0000 H   0  0  0

+    6.6717   -0.9610    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+ 11 15  2  0

+ 13 16  2  0

+ 15 17  1  0

+ 16 18  1  0

+ 17 19  1  0

+ 17 20  1  0

+ 18 21  2  0

+ 19 22  1  0

+  5  7  2  0

+  9 12  2  0

+ 10 14  2  0

+ 15 16  1  0

+ 19 21  1  0

+  6 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+591-17-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.9735   -0.8478    0.0002 C   0  0  0

+   -2.3315   -0.5896   -0.0001 C   0  0  0

+   -0.0706    0.1999    0.0002 C   0  0  0

+   -2.7871    0.7153    0.0000 C   0  0  0

+   -3.3154   -1.7311   -0.0001 C   0  0  0

+   -0.5271    1.5059   -0.0001 C   0  0  0

+    1.7872   -0.1526    0.0000 Br  0  0  0

+   -1.8849    1.7630    0.0000 C   0  0  0

+   -0.6317   -1.8270    0.0000 H   0  0  0

+   -3.8061    0.9086    0.0000 H   0  0  0

+   -4.1010   -1.0540    0.0000 H   0  0  0

+   -3.9925   -2.5167    0.0000 H   0  0  0

+   -2.5298   -2.4082    0.0000 H   0  0  0

+    0.1496    2.2919    0.0000 H   0  0  0

+   -2.2272    2.7420    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  2  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  8  2  0

+  1  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1466-88-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -1.1285   -0.2938    0.0254 C   0  0  0

+   -2.3512    0.2864    0.0486 C   0  0  0

+    0.0811    0.5416   -0.0026 C   0  0  0

+   -3.5114   -0.5148    0.0754 C   0  0  0

+    1.3469   -0.0542   -0.0267 C   0  0  0

+   -0.0274    1.9368   -0.0111 C   0  0  0

+   -4.6084    0.0057    0.0962 O   0  0  0

+    1.4731   -1.5290   -0.0246 N   0  3  0

+    2.4763    0.7363   -0.0528 C   0  0  0

+    1.1115    2.7128   -0.0373 C   0  0  0

+    2.2494   -2.0727    0.7405 O   0  0  0

+    0.8007   -2.1988   -0.7879 O   0  5  0

+    2.3604    2.1154   -0.0552 C   0  0  0

+   -1.0448   -1.3284    0.0000 H   0  0  0

+   -2.4348    1.3210    0.0000 H   0  0  0

+   -3.4278   -1.5494    0.0000 H   0  0  0

+   -0.9631    2.3860    0.0000 H   0  0  0

+    3.4162    0.2959    0.0000 H   0  0  0

+    1.0327    3.7478    0.0000 H   0  0  0

+    3.2146    2.7051    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  2  0

+  8  5  1  0

+  9  5  1  0

+ 10  6  2  0

+ 11  8  2  0

+ 12  8  1  0

+ 13  9  2  0

+ 10 13  1  0

+  1 14  1  0

+  2 15  1  0

+  4 16  1  0

+  6 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 13 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2212-67-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+    0.6788    0.4412    0.3801 N   0  0  0

+   -0.5804    0.8124    0.0751 C   0  0  0

+    1.7471    1.4201    0.3351 C   0  0  0

+    0.9556   -0.9515    0.7615 C   0  0  0

+   -1.8849   -0.3710    0.1274 S   0  0  0

+   -0.8164    1.9641   -0.2362 O   0  0  0

+    2.8696    0.9281   -0.5920 C   0  0  0

+    1.6299   -1.6593   -0.4149 C   0  0  0

+   -3.5760    0.1275   -0.2823 C   0  0  0

+    3.6484   -0.1827    0.1184 C   0  0  0

+    3.1404   -1.5556   -0.3100 C   0  0  0

+   -4.5074   -1.0801   -0.1598 C   0  0  0

+    2.3110    2.3363    0.0000 H   0  0  0

+    0.9176    2.1052    0.0000 H   0  0  0

+   -0.1099   -0.8024    0.0000 H   0  0  0

+    0.4642   -1.9086    0.0000 H   0  0  0

+    3.9065    1.2150    0.0000 H   0  0  0

+    2.9465    2.0012    0.0000 H   0  0  0

+    0.7018   -2.2034    0.0000 H   0  0  0

+    1.9472   -2.6873    0.0000 H   0  0  0

+   -3.1471    1.1141    0.0000 H   0  0  0

+   -4.5023    0.6747    0.0000 H   0  0  0

+    4.5622   -0.7506    0.0000 H   0  0  0

+    4.3878    0.5988    0.0000 H   0  0  0

+    3.0625   -2.6286    0.0000 H   0  0  0

+    4.1918   -1.7835    0.0000 H   0  0  0

+   -5.3593   -0.4231    0.0000 H   0  0  0

+   -5.1644   -1.9320    0.0000 H   0  0  0

+   -3.6555   -1.7371    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+  8 11  1  0

+  9 12  1  0

+ 10 11  1  0

+  3 13  1  0

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+  4 15  1  0

+  4 16  1  0

+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+103-83-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+    0.2421    0.1092   -0.3976 C   0  0  0

+    0.7177   -1.1368   -0.0350 C   0  0  0

+    1.0899    1.2014   -0.3913 C   0  0  0

+   -1.1989    0.2762   -0.8057 C   0  0  0

+    2.0412   -1.2911    0.3339 C   0  0  0

+    2.4129    1.0472   -0.0225 C   0  0  0

+   -2.0723   -0.2022    0.2742 N   0  0  0

+    2.8887   -0.1993    0.3402 C   0  0  0

+   -2.5036    0.9843    1.0253 C   0  0  0

+   -3.2726   -0.7551   -0.3672 C   0  0  0

+    0.1038   -1.9260    0.0000 H   0  0  0

+    0.7030    2.1233    0.0000 H   0  0  0

+   -0.7790    1.1835    0.0000 H   0  0  0

+   -1.9294    0.9589    0.0000 H   0  0  0

+    2.4281   -2.2130    0.0000 H   0  0  0

+    3.0268    1.8364    0.0000 H   0  0  0

+    3.8776   -0.3465    0.0000 H   0  0  0

+   -1.5640    1.3259    0.0000 H   0  0  0

+   -2.8452    1.9239    0.0000 H   0  0  0

+   -3.4432    0.6427    0.0000 H   0  0  0

+   -3.6909    0.1530    0.0000 H   0  0  0

+   -4.1807   -1.1734    0.0000 H   0  0  0

+   -2.8543   -1.6632    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  7  9  1  0

+  7 10  1  0

+  6  8  1  0

+  2 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108618-29-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    1.4466    0.3562   -0.0014 C   0  0  0

+   -0.0113    0.5553   -0.0015 C   0  0  0

+    2.3043    1.4625   -0.0014 C   0  0  0

+    1.9761   -0.9392    0.0046 C   0  0  0

+   -0.8351   -0.5077   -0.0015 C   0  0  0

+    3.6569    1.2772   -0.0013 C   0  0  0

+    3.3292   -1.1235    0.0047 C   0  0  0

+   -2.2938   -0.3084   -0.0017 C   0  0  0

+    4.1857   -0.0179   -0.0011 C   0  0  0

+   -3.1522   -1.4125   -0.0017 C   0  0  0

+   -2.8248    0.9857    0.0040 C   0  0  0

+    5.6046   -0.2117   -0.0010 C   0  0  0

+   -4.5161   -1.2219   -0.0014 C   0  0  0

+   -4.1896    1.1677    0.0043 C   0  0  0

+    6.7301   -0.3654   -0.0009 N   0  0  0

+   -5.0403    0.0666   -0.0011 C   0  0  0

+   -6.4217    0.2553   -0.0012 N   0  0  0

+   -0.4074    1.5248    0.0000 H   0  0  0

+    1.9085    2.4321    0.0000 H   0  0  0

+    1.3348   -1.7671    0.0000 H   0  0  0

+   -0.4390   -1.4772    0.0000 H   0  0  0

+    4.2987    2.1048    0.0000 H   0  0  0

+    3.7256   -2.0929    0.0000 H   0  0  0

+   -2.7583   -2.3829    0.0000 H   0  0  0

+   -2.1852    1.8150    0.0000 H   0  0  0

+   -5.1596   -2.0482    0.0000 H   0  0  0

+   -4.5880    2.1363    0.0000 H   0  0  0

+   -6.8178    1.2248    0.0000 H   0  0  0

+   -7.0633   -0.5725    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  8 10  2  0

+  8 11  1  0

+  9 12  1  0

+ 10 13  1  0

+ 11 14  2  0

+ 12 15  3  0

+ 13 16  2  0

+ 16 17  1  0

+  7  9  2  0

+ 14 16  1  0

+  2 18  1  0

+  3 19  1  0

+  4 20  1  0

+  5 21  1  0

+  6 22  1  0

+  7 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+62-23-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.4163    0.0231   -0.0008 C   0  0  0

+   -2.8935    0.0355   -0.0008 C   0  0  0

+   -0.7049    1.2248    0.0006 C   0  0  0

+   -0.7253   -1.1899    0.0036 C   0  0  0

+   -3.5768   -1.1255   -0.0022 O   0  0  0

+   -3.4921    1.0925    0.0003 O   0  0  0

+    0.6742    1.2060    0.0005 C   0  0  0

+    0.6544   -1.1942    0.0036 C   0  0  0

+    1.3529   -0.0001   -0.0009 C   0  0  0

+    2.8330   -0.0124   -0.0009 N   0  3  0

+    3.4332   -1.0723   -0.0021 O   0  0  0

+    3.4508    1.0373    0.0003 O   0  5  0

+   -1.2119    2.1284    0.0000 H   0  0  0

+   -1.2474   -2.0849    0.0000 H   0  0  0

+   -4.1024   -2.0185    0.0000 H   0  0  0

+    1.2033    2.0969    0.0000 H   0  0  0

+    1.1685   -2.0938    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  7  9  1  0

+  9 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+  8  9  2  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  7 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98736-49-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    0.0562   -0.9913    0.4768 C   0  0  0

+   -0.6609    0.1868    0.4657 C   0  0  0

+    1.4736   -1.0039    0.9885 C   0  0  0

+   -0.5249   -2.1630    0.0245 C   0  0  0

+   -1.9743    0.1966   -0.0089 C   0  0  0

+    2.3114   -0.1664    0.1266 N   0  0  0

+   -1.8274   -2.1616   -0.4415 C   0  0  0

+   -2.5523   -0.9880   -0.4690 C   0  0  0

+   -2.7249    1.4161   -0.0229 C   0  0  0

+    2.3547    1.1094    0.3120 N   0  0  0

+    3.1000   -0.7779   -0.9460 C   0  0  0

+   -3.3203    2.3834   -0.0341 N   0  0  0

+    3.0512    1.8057   -0.4046 O   0  0  0

+   -0.1771    1.0401    0.0000 H   0  0  0

+    1.2141   -1.9499    0.0000 H   0  0  0

+    2.3216   -1.4970    0.0000 H   0  0  0

+   -0.0083   -2.9969    0.0000 H   0  0  0

+   -2.3056   -3.0180    0.0000 H   0  0  0

+   -3.5320   -1.0367    0.0000 H   0  0  0

+    2.4989   -1.5531    0.0000 H   0  0  0

+    3.8752   -1.3790    0.0000 H   0  0  0

+    3.7011   -0.0027    0.0000 H   0  0  0

+  1  2  2  0

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+  4  7  2  0

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+  6 10  1  0

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+  9 12  3  0

+ 10 13  2  0

+  7  8  1  0

+  2 14  1  0

+  3 15  1  0

+  3 16  1  0

+  4 17  1  0

+  7 18  1  0

+  8 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-38-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.0002   -1.0212    0.0000 C   0  0  0

+   -1.1971   -0.3301    0.0001 C   0  0  0

+    1.1972   -0.3299   -0.0002 C   0  0  0

+   -1.1971    1.0525    0.0000 C   0  0  0

+   -2.5023   -1.0835   -0.0001 C   0  0  0

+    1.1972    1.0522   -0.0003 C   0  0  0

+    2.5023   -1.0835    0.0002 C   0  0  0

+   -0.0001    1.7435    0.0002 C   0  0  0

+   -0.0002   -2.0581    0.0000 H   0  0  0

+   -2.0951    1.5710    0.0000 H   0  0  0

+   -3.0207   -0.1854    0.0000 H   0  0  0

+   -3.4004   -1.6019    0.0000 H   0  0  0

+   -1.9839   -1.9816    0.0000 H   0  0  0

+    2.0952    1.5707    0.0000 H   0  0  0

+    1.9838   -1.9815    0.0000 H   0  0  0

+    3.4003   -1.6020    0.0000 H   0  0  0

+    3.0208   -0.1855    0.0000 H   0  0  0

+   -0.0001    2.7804    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  4  8  2  0

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+  1  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+101-02-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 39                          1 V2000

+    0.0450   -0.1440   -0.1867 P   0  0  0

+    0.9804   -1.1846   -0.9831 O   0  0  0

+    0.5673    1.1533   -0.9845 O   0  0  0

+   -1.2463   -0.3727   -1.1207 O   0  0  0

+    2.1899   -1.1793   -0.3635 C   0  0  0

+    0.0095    2.2360   -0.3817 C   0  0  0

+   -2.0901   -1.1855   -0.4321 C   0  0  0

+    2.4410   -2.0611    0.6775 C   0  0  0

+    3.1776   -0.2959   -0.7748 C   0  0  0

+    0.6174    2.8031    0.7287 C   0  0  0

+   -1.1661    2.7797   -0.8794 C   0  0  0

+   -3.0104   -0.6424    0.4523 C   0  0  0

+   -2.0365   -2.5596   -0.6169 C   0  0  0

+    3.6714   -2.0538    1.3058 C   0  0  0

+    4.4061   -0.2926   -0.1433 C   0  0  0

+    0.0483    3.9038    1.3397 C   0  0  0

+   -1.7311    3.8801   -0.2649 C   0  0  0

+   -3.8672   -1.4709    1.1512 C   0  0  0

+   -2.8952   -3.3836    0.0842 C   0  0  0

+    4.6519   -1.1687    0.8980 C   0  0  0

+   -1.1261    4.4401    0.8454 C   0  0  0

+   -3.8079   -2.8401    0.9696 C   0  0  0

+    1.8876   -2.7987    0.0000 H   0  0  0

+    2.8474    0.5651    0.0000 H   0  0  0

+    1.5260    2.6458    0.0000 H   0  0  0

+   -1.8046    2.1144    0.0000 H   0  0  0

+   -3.1187    0.2733    0.0000 H   0  0  0

+   -1.1814   -2.9046    0.0000 H   0  0  0

+    4.0049   -2.9135    0.0000 H   0  0  0

+    4.9621    0.4430    0.0000 H   0  0  0

+    0.6842    4.5715    0.0000 H   0  0  0

+   -2.6391    4.0405    0.0000 H   0  0  0

+   -4.7237   -1.1293    0.0000 H   0  0  0

+   -2.7905   -4.2997    0.0000 H   0  0  0

+    5.5377   -1.4248    0.0000 H   0  0  0

+   -1.2723    5.3505    0.0000 H   0  0  0

+   -4.5995   -3.3130    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

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+ 18 22  2  0

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+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+156-59-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  6  5                          1 V2000

+    0.6565   -1.1230    0.0000 C   0  0  0

+   -0.6565   -1.1230    0.0000 C   0  0  0

+    1.5245    0.3804    0.0000 Cl  0  0  0

+   -1.5245    0.3804    0.0000 Cl  0  0  0

+    1.3075   -2.2506    0.0000 H   0  0  0

+   -1.3075   -2.2506    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  1  5  1  0

+  2  6  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+155379-82-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.5154    0.2489    0.0157 C   0  0  0

+    0.0454   -1.0191   -0.0570 C   0  0  0

+    0.2998    1.3618    0.0819 C   0  0  0

+   -1.9869    0.4084    0.0160 N   0  3  0

+    1.4261   -1.1684   -0.0627 C   0  0  0

+   -0.7810   -2.1472   -0.1242 N   0  0  0

+    1.6801    1.2125    0.0758 C   0  0  0

+   -2.5227    1.1180   -0.8163 O   0  0  0

+   -2.6619   -0.1700    0.8487 O   0  5  0

+    2.2411   -0.0558    0.0031 C   0  0  0

+    2.0349   -2.5448   -0.1411 C   0  0  0

+    2.5065    2.3406    0.1434 N   0  0  0

+   -0.1202    2.3140    0.0000 H   0  0  0

+   -1.8156   -2.0344    0.0000 H   0  0  0

+   -0.3614   -3.0996    0.0000 H   0  0  0

+    3.2757   -0.1679    0.0000 H   0  0  0

+    1.0832   -2.9658    0.0000 H   0  0  0

+    2.4559   -3.4965    0.0000 H   0  0  0

+    2.9866   -2.1238    0.0000 H   0  0  0

+    3.5411    2.2278    0.0000 H   0  0  0

+    2.0869    3.2930    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5908-27-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -2.3027   -0.1937   -0.0693 S   0  0  0

+   -2.8700   -1.4963   -0.0897 O   0  0  0

+   -2.5377    0.8210   -1.0359 O   0  0  0

+   -2.7018    0.4102    1.2696 O   0  0  0

+   -0.5572   -0.4321   -0.0403 C   0  0  0

+    0.3229    0.7421   -0.0153 C   0  0  0

+   -0.0681   -1.6862   -0.0360 C   0  0  0

+    1.7227    0.5772    0.0086 C   0  0  0

+   -0.2134    2.0293   -0.0155 C   0  0  0

+    1.3236   -1.9415   -0.0126 C   0  0  0

+    2.2818   -0.7904    0.0086 C   0  0  0

+    2.5548    1.6906    0.0313 C   0  0  0

+    0.6298    3.1277    0.0077 C   0  0  0

+    1.7375   -3.0840   -0.0090 O   0  0  0

+    3.4806   -0.9755    0.0287 O   0  0  0

+    2.0021    2.9617    0.0303 C   0  0  0

+   -3.2766    1.2799    0.0000 H   0  0  0

+   -0.7318   -2.4901    0.0000 H   0  0  0

+   -1.2471    2.1644    0.0000 H   0  0  0

+    3.5903    1.5701    0.0000 H   0  0  0

+    0.2259    4.0888    0.0000 H   0  0  0

+    2.6251    3.7976    0.0000 H   0  0  0

+  2  1  2  0

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+  5  1  1  0

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+  8  6  2  0

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+ 10 11  1  0

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+  4 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+ 16 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+14064-58-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    1.3217   -0.5201    0.0073 C   0  0  0

+    2.2700   -1.5467    0.0078 C   0  0  0

+    1.7440    0.8117    0.0032 C   0  0  0

+   -0.1169   -0.8408    0.0050 C   0  0  0

+    3.6142   -1.2390    0.0042 C   0  0  0

+    3.0920    1.1042   -0.0003 C   0  0  0

+   -1.0250    0.1478    0.0046 C   0  0  0

+    4.0250    0.0826    0.0002 C   0  0  0

+   -2.4636   -0.1730    0.0023 C   0  0  0

+    5.4699    0.4047   -0.0037 N   0  3  0

+   -3.4109    0.8535    0.0018 C   0  0  0

+   -2.8853   -1.5052   -0.0052 C   0  0  0

+    5.8347    1.5668   -0.0072 O   0  0  0

+    6.2938   -0.4923   -0.0032 O   0  5  0

+   -4.7599    0.5439   -0.0003 C   0  0  0

+   -4.2329   -1.8010   -0.0073 C   0  0  0

+   -5.1689   -0.7833   -0.0020 C   0  0  0

+   -5.6850    1.5395   -0.0003 O   0  0  0

+   -6.9683    0.9109   -0.0027 C   0  0  0

+    1.9632   -2.5384    0.0000 H   0  0  0

+    1.0451    1.5791    0.0000 H   0  0  0

+   -0.4279   -1.8311    0.0000 H   0  0  0

+    4.3196   -2.0005    0.0000 H   0  0  0

+    3.4072    2.0932    0.0000 H   0  0  0

+   -0.7141    1.1382    0.0000 H   0  0  0

+   -3.1042    1.8452    0.0000 H   0  0  0

+   -2.1853   -2.2716    0.0000 H   0  0  0

+   -4.5452   -2.7909    0.0000 H   0  0  0

+   -6.1814   -1.0122    0.0000 H   0  0  0

+   -7.4249    1.8431    0.0000 H   0  0  0

+   -7.9005    0.4543    0.0000 H   0  0  0

+   -6.5117   -0.0213    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  6  8  2  0

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+ 12 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 19 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2687-41-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -0.0800   -1.1113    0.0924 C   0  0  0

+   -1.2477   -1.7984   -0.0186 O   0  0  0

+    0.3986   -0.7550    1.3448 C   0  0  0

+    0.6358   -0.7715   -1.0470 C   0  0  0

+   -2.2457   -0.8753   -0.0476 C   0  0  0

+    1.5850   -0.0574    1.4581 C   0  0  0

+    1.8220   -0.0741   -0.9348 C   0  0  0

+   -3.5707   -1.2851   -0.0066 C   0  0  0

+   -1.9385    0.4758   -0.1125 C   0  0  0

+    2.2988    0.2874    0.3184 C   0  0  0

+   -4.5846   -0.3483   -0.0359 C   0  0  0

+   -2.9517    1.4140   -0.1419 C   0  0  0

+    3.5022    0.9956    0.4327 N   0  0  0

+   -4.2779    1.0045   -0.1066 C   0  0  0

+    4.6267    0.5085   -0.1283 C   0  0  0

+   -5.3049    1.9544   -0.1369 N   0  0  0

+    5.8909    1.3287   -0.1168 C   0  0  0

+    4.6212   -0.5901   -0.6425 O   0  0  0

+   -0.1720    0.1051    0.0000 H   0  0  0

+    1.1192   -1.6835    0.0000 H   0  0  0

+    1.0985    0.8530    0.0000 H   0  0  0

+    2.3964   -0.9318    0.0000 H   0  0  0

+   -3.7990   -2.2918    0.0000 H   0  0  0

+   -0.9524    0.7810    0.0000 H   0  0  0

+   -5.5704   -0.6543    0.0000 H   0  0  0

+   -2.7227    2.4205    0.0000 H   0  0  0

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+   -5.0768    2.9611    0.0000 H   0  0  0

+   -6.2908    1.6486    0.0000 H   0  0  0

+    6.4527    0.4628    0.0000 H   0  0  0

+    6.7568    1.8905    0.0000 H   0  0  0

+    5.3291    2.1946    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

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+ 13 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+518-82-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -1.3506    0.4907    0.0745 C   0  0  0

+   -1.3273   -0.9171    0.0906 C   0  0  0

+   -0.0910    1.2457    0.2238 C   0  0  0

+   -2.5656    1.1598   -0.0883 C   0  0  0

+   -0.0394   -1.6250    0.2562 C   0  0  0

+   -2.5130   -1.6288   -0.0502 C   0  0  0

+    1.1942    0.5396    0.0805 C   0  0  0

+   -0.1138    2.4383    0.4622 O   0  0  0

+   -3.7410    0.4276   -0.2331 C   0  0  0

+   -2.6005    2.5153   -0.1050 O   0  0  0

+    1.2228   -0.8699    0.0963 C   0  0  0

+   -0.0182   -2.8109    0.5204 O   0  0  0

+   -3.7121   -0.9518   -0.2063 C   0  0  0

+    2.3857    1.2560   -0.0715 C   0  0  0

+    2.4317   -1.5371   -0.0391 C   0  0  0

+   -4.9943   -1.7289   -0.3592 C   0  0  0

+    3.5885    0.5727   -0.2054 C   0  0  0

+    2.3674    2.6117   -0.0887 O   0  0  0

+    3.6122   -0.8122   -0.1905 C   0  0  0

+    4.7934   -1.4676   -0.3222 O   0  0  0

+   -2.4992   -2.6674    0.0000 H   0  0  0

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+   -5.5327   -0.8406    0.0000 H   0  0  0

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+   -4.4559   -2.6172    0.0000 H   0  0  0

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+    2.3534    3.6503    0.0000 H   0  0  0

+    5.7017   -1.9716    0.0000 H   0  0  0

+  1  2  2  0

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+ 16 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+624-92-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.9349   -0.3442   -0.4203 S   0  0  0

+   -0.9349   -0.3443    0.4203 S   0  0  0

+    1.7401    0.9190    0.6027 C   0  0  0

+   -1.7401    0.9189   -0.6027 C   0  0  0

+    2.6875    0.3151    0.0000 H   0  0  0

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+   -0.7927    1.5228    0.0000 H   0  0  0

+   -2.3440    1.8663    0.0000 H   0  0  0

+   -2.6875    0.3150    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+  4  9  1  0

+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5667-20-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+   -0.3939    0.4734    0.0022 C   0  0  0

+   -1.3608   -0.5462    0.0016 C   0  0  0

+    0.9613    0.1024    0.0010 C   0  0  0

+   -1.0586    1.6539   -0.0013 N   0  0  0

+   -2.5780    0.0869    0.0031 N   0  0  0

+   -0.9626   -1.8140   -0.0006 N   0  0  0

+    1.2636   -1.1919   -0.0008 N   0  0  0

+    1.9582    1.0623    0.0011 N   0  0  0

+   -2.3404    1.4292   -0.0040 C   0  0  0

+    0.3191   -2.1147   -0.0021 C   0  0  0

+    3.3188    0.6699   -0.0002 O   0  0  0

+   -3.4922   -0.3637    0.0000 H   0  0  0

+    1.7131    2.0516    0.0000 H   0  0  0

+   -3.0605    2.1505    0.0000 H   0  0  0

+    0.5926   -3.0965    0.0000 H   0  0  0

+    4.2981    0.3875    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  6 10  1  0

+  8 11  1  0

+  5  9  1  0

+  7 10  2  0

+  5 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 11 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+159092-80-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    1.7330    0.2476    0.0081 C   0  0  0

+    0.3711   -0.2945   -0.0046 C   0  0  0

+    1.9050    1.6501    0.0256 C   0  0  0

+    2.8522   -0.5869    0.0089 C   0  0  0

+   -0.7181    0.6063    0.0013 C   0  0  0

+    0.1316   -1.6694   -0.0225 C   0  0  0

+    0.7735    2.4987    0.0311 C   0  0  0

+    3.2033    2.1794    0.0377 C   0  0  0

+    4.1039   -0.0405    0.0213 C   0  0  0

+    2.6831   -2.0574   -0.0031 N   0  3  0

+   -0.4792    2.0003    0.0195 C   0  0  0

+   -2.0246    0.0989   -0.0106 C   0  0  0

+   -1.1536   -2.1326   -0.0343 C   0  0  0

+    4.2773    1.3385    0.0325 C   0  0  0

+    2.6032   -2.6698    1.0467 O   0  0  0

+    2.6238   -2.6550   -1.0628 O   0  5  0

+   -1.6294    2.9321    0.0255 N   0  3  0

+   -2.2269   -1.2503   -0.0277 C   0  0  0

+   -1.6560    3.8716   -0.7492 O   0  0  0

+   -2.5491    2.7593    0.8051 O   0  5  0

+   -3.6086   -1.7813   -0.0397 N   0  3  0

+   -3.7986   -2.9843   -0.0550 O   0  0  0

+   -4.5555   -1.0152   -0.0344 O   0  5  0

+    0.9298   -2.3399    0.0000 H   0  0  0

+    0.9111    3.5320    0.0000 H   0  0  0

+    3.3473    3.2118    0.0000 H   0  0  0

+    4.9387   -0.6648    0.0000 H   0  0  0

+   -2.8387    0.7500    0.0000 H   0  0  0

+   -1.3310   -3.1598    0.0000 H   0  0  0

+    5.2411    1.7355    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  8 14  2  0

+ 10 15  2  0

+ 10 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+ 17 19  2  0

+ 17 20  1  0

+ 18 21  1  0

+ 21 22  2  0

+ 21 23  1  0

+  7 11  2  0

+  9 14  1  0

+ 13 18  2  0

+  6 24  1  0

+  7 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+764-42-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.4690    0.4846    0.0000 C   0  0  0

+   -0.4690   -0.4846    0.0000 C   0  0  0

+    1.8581    0.1368    0.0000 C   0  0  0

+   -1.8581   -0.1368    0.0000 C   0  0  0

+    2.9600   -0.1392    0.0000 N   0  0  0

+   -2.9600    0.1392    0.0000 N   0  0  0

+    0.1912    1.4573    0.0000 H   0  0  0

+   -0.1912   -1.4573    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  3  5  3  0

+  4  6  3  0

+  1  7  1  0

+  2  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+28657-80-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -0.4036    0.7132   -0.1642 C   0  0  0

+   -0.2375   -0.6800   -0.0245 C   0  0  0

+    0.7057    1.5220   -0.2356 N   0  0  0

+   -1.6876    1.2426   -0.2214 C   0  0  0

+   -1.3464   -1.5202    0.0518 C   0  0  0

+    1.1403   -1.1970    0.0366 C   0  0  0

+    1.9046    1.0776   -0.1822 N   0  0  0

+    0.5052    2.9659   -0.3808 C   0  0  0

+   -2.7846    0.4046   -0.1405 C   0  0  0

+   -2.6143   -0.9795   -0.0107 C   0  0  0

+    2.2174   -0.1932   -0.0547 C   0  0  0

+    1.3772   -2.3867    0.1561 O   0  0  0

+    0.7330    3.6505    0.9684 C   0  0  0

+   -4.1217    0.6740   -0.1726 O   0  0  0

+   -3.8463   -1.5657    0.0405 O   0  0  0

+    3.6290   -0.6102   -0.0030 C   0  0  0

+   -4.7647   -0.4984    0.3604 C   0  0  0

+    4.6078    0.3126   -0.0870 O   0  0  0

+    3.9113   -1.7863    0.1154 O   0  0  0

+   -1.8223    2.2676    0.0000 H   0  0  0

+   -1.2199   -2.5462    0.0000 H   0  0  0

+   -0.2909    3.6253    0.0000 H   0  0  0

+   -0.3978    2.4626    0.0000 H   0  0  0

+    1.7139    3.3241    0.0000 H   0  0  0

+    1.0594    4.6314    0.0000 H   0  0  0

+   -0.2479    3.9769    0.0000 H   0  0  0

+   -5.6054    0.1033    0.0000 H   0  0  0

+   -5.4623   -1.2613    0.0000 H   0  0  0

+    5.3600    1.0218    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+  6 12  2  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 11 16  1  0

+ 14 17  1  0

+ 16 18  1  0

+ 16 19  2  0

+  7 11  2  0

+  9 10  2  0

+ 15 17  1  0

+  4 20  1  0

+  5 21  1  0

+  8 22  1  0

+  8 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-22-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+   -1.3848    0.0001   -0.0012 C   0  0  0

+   -2.7848    0.0001   -0.0008 N   0  0  0

+   -0.6906    1.2024    0.0001 C   0  0  0

+   -0.6904   -1.2027    0.0030 C   0  0  0

+   -3.5173   -1.2687   -0.0021 C   0  0  0

+   -3.5173    1.2688    0.0009 C   0  0  0

+    0.6906    1.2024    0.0002 C   0  0  0

+    0.6903   -1.2027    0.0032 C   0  0  0

+    1.3848    0.0001   -0.0009 C   0  0  0

+    2.7848    0.0001   -0.0008 N   0  0  0

+    3.5173   -1.2687   -0.0020 C   0  0  0

+    3.5173    1.2688    0.0005 C   0  0  0

+   -1.2135    2.1081    0.0000 H   0  0  0

+   -1.2133   -2.1084    0.0000 H   0  0  0

+   -4.4230   -0.7458    0.0000 H   0  0  0

+   -4.0402   -2.1744    0.0000 H   0  0  0

+   -2.6116   -1.7916    0.0000 H   0  0  0

+   -2.6116    1.7917    0.0000 H   0  0  0

+   -4.0402    2.1745    0.0000 H   0  0  0

+   -4.4230    0.7459    0.0000 H   0  0  0

+    1.2135    2.1081    0.0000 H   0  0  0

+    1.2132   -2.1084    0.0000 H   0  0  0

+    2.6116   -1.7916    0.0000 H   0  0  0

+    4.0402   -2.1744    0.0000 H   0  0  0

+    4.4230   -0.7458    0.0000 H   0  0  0

+    4.4230    0.7459    0.0000 H   0  0  0

+    4.0402    2.1745    0.0000 H   0  0  0

+    2.6116    1.7917    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  7  9  2  0

+  9 10  1  0

+ 10 11  1  0

+ 10 12  1  0

+  8  9  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+ 12 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67-99-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 38                          1 V2000

+    0.0948    1.2544    0.0076 C   0  0  1

+    0.4517   -0.1383   -0.3575 N   0  0  0

+    1.3388    2.1075   -0.2009 C   0  0  0

+   -1.0603    1.6419   -0.8859 C   0  0  0

+   -0.4528    1.2771    1.7338 S   0  0  0

+    1.8707   -0.2010   -0.6494 C   0  0  1

+   -0.5262   -1.0759   -0.4100 C   0  0  0

+    2.4724    1.1075   -0.1607 C   0  0  0

+   -2.0683    0.7178   -0.9462 N   0  0  0

+   -1.0918    2.6870   -1.5003 O   0  0  0

+   -2.0060   -0.0589    1.6214 S   0  0  0

+    2.5487   -1.3416    0.1097 C   0  0  2

+   -1.9172   -0.5074   -0.1370 C   0  0  2

+   -0.3177   -2.2464   -0.6497 O   0  0  0

+    3.7294    1.2597    0.2168 C   0  0  0

+   -3.2514    0.9361   -1.7821 C   0  0  0

+    4.0405   -1.1452    0.1121 C   0  0  0

+    2.2331   -2.5857   -0.5185 O   0  0  0

+   -2.9972   -1.5286   -0.4997 C   0  0  0

+    4.5935    0.0596    0.1651 C   0  0  0

+   -2.8180   -2.7100    0.2840 O   0  0  0

+    2.0638    2.8044    0.0000 H   0  0  0

+    0.7038    2.8873    0.0000 H   0  0  0

+    2.8749   -0.1481    0.0000 H   0  0  0

+    1.5535   -1.4858    0.0000 H   0  0  0

+    4.1331    2.1807    0.0000 H   0  0  0

+   -3.0689    1.9250    0.0000 H   0  0  0

+   -4.2403    1.1186    0.0000 H   0  0  0

+   -3.4339   -0.0528    0.0000 H   0  0  0

+    4.6376   -1.9544    0.0000 H   0  0  0

+    1.9858   -3.5604    0.0000 H   0  0  0

+   -3.5272   -0.6740    0.0000 H   0  0  0

+   -3.9409   -1.8761    0.0000 H   0  0  0

+    5.5944    0.1569    0.0000 H   0  0  0

+   -2.6672   -3.7042    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  2  0

+  8 15  2  0

+  9 16  1  0

+ 12 17  1  0

+ 12 18  1  0

+ 13 19  1  0

+ 15 20  1  0

+ 19 21  1  0

+  6  8  1  0

+  9 13  1  0

+ 13 11  1  0

+ 17 20  2  0

+  3 22  1  0

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+ 12 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+102873-32-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.4757   -0.3785    0.4851 C   0  0  0

+   -0.9778   -0.2922    0.7709 C   0  0  0

+    1.1704    0.7476    0.0476 C   0  0  0

+    1.1520   -1.5841    0.6585 C   0  0  0

+   -1.9046   -0.4985   -0.2491 C   0  0  0

+   -1.4210   -0.0103    2.0613 C   0  0  0

+    2.5221    0.6617   -0.2168 C   0  0  0

+    0.4597    2.0333   -0.1335 N   0  3  0

+    2.5042   -1.6586    0.3911 C   0  0  0

+   -3.2552   -0.4171    0.0223 C   0  0  0

+   -2.7744    0.0688    2.3216 C   0  0  0

+    3.1875   -0.5394   -0.0484 C   0  0  0

+    1.0380    2.9845   -0.6279 O   0  0  0

+   -0.7035    2.1401    0.2117 O   0  5  0

+   -3.6897   -0.1316    1.3044 C   0  0  0

+   -4.2408   -0.6360   -1.0601 N   0  3  0

+    4.6375   -0.6255   -0.3336 N   0  3  0

+   -5.4331   -0.5644   -0.8218 O   0  0  0

+   -3.8595   -0.8878   -2.1892 O   0  5  0

+    5.2255   -1.6818   -0.1860 O   0  0  0

+    5.2425    0.3601   -0.7158 O   0  5  0

+    0.6521   -2.3862    0.0000 H   0  0  0

+   -1.8296   -1.4406    0.0000 H   0  0  0

+   -1.1305    0.8890    0.0000 H   0  0  0

+    3.0275    1.4603    0.0000 H   0  0  0

+    2.9438   -2.4952    0.0000 H   0  0  0

+   -2.8486    1.0110    0.0000 H   0  0  0

+   -4.6190    0.0403    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+  7 12  1  0

+  8 13  2  0

+  8 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 12 17  1  0

+ 16 18  2  0

+ 16 19  1  0

+ 17 20  2  0

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+  9 12  2  0

+ 11 15  2  0

+  4 22  1  0

+  5 23  1  0

+  6 24  1  0

+  7 25  1  0

+  9 26  1  0

+ 11 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+505-70-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    3.1038   -0.0085   -0.0013 C   0  0  0

+    1.7458    0.5486   -0.0003 C   0  0  0

+    4.1709    0.8161   -0.0005 O   0  0  0

+    3.2665   -1.2130    0.0022 O   0  0  0

+    0.6765   -0.2776   -0.0011 C   0  0  0

+   -0.6765    0.2775   -0.0001 C   0  0  0

+   -1.7457   -0.5486   -0.0009 C   0  0  0

+   -3.1038    0.0085    0.0001 C   0  0  0

+   -4.1709   -0.8161   -0.0007 O   0  0  0

+   -3.2665    1.2130    0.0016 O   0  0  0

+    1.6101    1.5528    0.0000 H   0  0  0

+    4.9728    1.4357    0.0000 H   0  0  0

+    0.8121   -1.2818    0.0000 H   0  0  0

+   -0.8121    1.2818    0.0000 H   0  0  0

+   -1.6100   -1.5528    0.0000 H   0  0  0

+   -4.9728   -1.4357    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  5  6  1  0

+  6  7  2  0

+  7  8  1  0

+  8  9  1  0

+  8 10  2  0

+  2 11  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+126-72-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 34                          1 V2000

+   -0.4504   -0.9129   -0.8187 P   0  0  0

+   -1.8028   -0.9579    0.0538 O   0  0  0

+   -0.0948    0.6154   -1.1790 O   0  0  0

+    0.7565   -1.5594    0.0283 O   0  0  0

+   -0.6437   -1.6822   -2.0682 O   0  0  0

+   -2.8723   -0.5991   -0.8234 C   0  0  0

+    0.0667    1.3055    0.0619 C   0  0  0

+    1.8543   -1.7187   -0.8724 C   0  0  0

+   -4.1937   -0.6225   -0.0525 C   0  0  0

+    0.4080    2.7718   -0.2107 C   0  0  0

+    3.0411   -2.3321   -0.1266 C   0  0  0

+   -5.3389   -0.2383   -0.9916 C   0  0  0

+   -4.5064   -2.4290    0.6573 Br  0  0  0

+    0.5809    3.5106    1.1179 C   0  0  0

+    2.0796    2.8751   -1.2403 Br  0  0  0

+    4.2165   -2.5026   -1.0910 C   0  0  0

+    3.5711   -1.1464    1.3494 Br  0  0  0

+   -7.0368   -0.2683   -0.0011 Br  0  0  0

+    1.0194    5.3948    0.7677 Br  0  0  0

+    5.7415   -3.2907   -0.1326 Br  0  0  0

+   -2.2015    0.1452    0.0000 H   0  0  0

+   -3.2877    0.3127    0.0000 H   0  0  0

+    0.7977    0.6203    0.0000 H   0  0  0

+    1.0255    1.5963    0.0000 H   0  0  0

+    2.6327   -1.0878    0.0000 H   0  0  0

+    1.5885   -0.7526    0.0000 H   0  0  0

+   -4.0410    0.3678    0.0000 H   0  0  0

+   -0.5677    2.9995    0.0000 H   0  0  0

+    2.7349   -3.2861    0.0000 H   0  0  0

+   -4.6681    0.5060    0.0000 H   0  0  0

+   -5.7543    0.6735    0.0000 H   0  0  0

+    1.3119    2.8254    0.0000 H   0  0  0

+    1.5397    3.8015    0.0000 H   0  0  0

+    4.9948   -1.8716    0.0000 H   0  0  0

+    3.9506   -1.5366    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

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+ 12 30  1  0

+ 12 31  1  0

+ 14 32  1  0

+ 14 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+621-31-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.4385   -0.0881   -0.0032 C   0  0  0

+   -0.6605   -0.9365   -0.0021 C   0  0  0

+    0.2508    1.2885   -0.0016 C   0  0  0

+    1.7308   -0.6177    0.0001 N   0  0  0

+   -1.9411   -0.4072    0.0005 C   0  0  0

+   -1.0277    1.8121    0.0010 C   0  0  0

+    2.8897    0.2785   -0.0010 C   0  0  0

+   -2.1225    0.9691    0.0020 C   0  0  0

+   -3.0189   -1.2349    0.0010 O   0  0  0

+    4.1756   -0.5506    0.0031 C   0  0  0

+   -0.5227   -1.9686    0.0000 H   0  0  0

+    1.0741    1.9259    0.0000 H   0  0  0

+    1.8706   -1.6495    0.0000 H   0  0  0

+   -1.1665    2.8440    0.0000 H   0  0  0

+    3.5492    1.0842    0.0000 H   0  0  0

+    2.1637    1.0249    0.0000 H   0  0  0

+   -3.0848    1.3667    0.0000 H   0  0  0

+   -3.8447   -1.8691    0.0000 H   0  0  0

+    3.6114   -1.4257    0.0000 H   0  0  0

+    5.0507   -1.1148    0.0000 H   0  0  0

+    4.7398    0.3245    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+26946-33-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+   -1.1742    0.3886   -0.5835 C   0  0  0

+   -2.0610   -0.5897   -0.1721 C   0  0  0

+   -0.0007    0.0213   -1.4547 C   0  0  0

+   -1.3652    1.7038   -0.2021 C   0  0  0

+   -3.1376   -0.2565    0.6258 C   0  0  0

+   -1.8561   -1.9953   -0.5878 N   0  3  0

+    1.1670   -0.3696   -0.5858 C   0  0  0

+   -2.4429    2.0449    0.5916 C   0  0  0

+   -3.3295    1.0632    1.0152 C   0  0  0

+   -1.8696   -2.2889   -1.7698 O   0  0  0

+   -1.6740   -2.8584    0.2520 O   0  5  0

+    2.0670    0.5929   -0.1657 C   0  0  0

+    1.3329   -1.6885   -0.2058 C   0  0  0

+   -4.4174    1.4038    1.8223 N   0  0  0

+    3.1377    0.2383    0.6308 C   0  0  0

+    1.8826    2.0044   -0.5708 N   0  3  0

+    2.4017   -2.0502    0.5909 C   0  0  0

+    3.3104   -1.0871    1.0102 C   0  0  0

+    1.8794    2.3038   -1.7514 O   0  0  0

+    1.7339    2.8667    0.2765 O   0  5  0

+    4.3923   -1.4492    1.8158 N   0  0  0

+    0.6866    0.6372    0.0000 H   0  0  0

+   -0.1964    0.9232    0.0000 H   0  0  0

+   -0.6619    2.3013    0.0000 H   0  0  0

+   -3.8390   -0.8563    0.0000 H   0  0  0

+   -2.6845    2.9356    0.0000 H   0  0  0

+    0.6181   -2.2722    0.0000 H   0  0  0

+   -4.6190    2.3044    0.0000 H   0  0  0

+   -5.0966    0.7789    0.0000 H   0  0  0

+    3.8493    0.8259    0.0000 H   0  0  0

+    2.6247   -2.9457    0.0000 H   0  0  0

+    4.5762   -2.3536    0.0000 H   0  0  0

+    5.0836   -0.8377    0.0000 H   0  0  0

+  1  2  1  0

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+ 14 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 17 31  1  0

+ 21 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+611-34-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -0.4231    0.8824   -0.0025 C   0  0  0

+    0.0177   -0.4641   -0.0010 C   0  0  0

+    0.5291    1.9160   -0.0018 C   0  0  0

+   -1.7326    1.1527    0.0010 N   0  0  0

+    1.4008   -0.7439    0.0007 C   0  0  0

+   -0.9367   -1.4947   -0.0017 C   0  0  0

+    1.8581    1.6192    0.0003 C   0  0  0

+   -2.6267    0.1932    0.0058 C   0  0  0

+    2.3017    0.3007    0.0009 C   0  0  0

+    1.8516   -2.0608    0.0018 N   0  0  0

+   -2.2597   -1.1494   -0.0038 C   0  0  0

+    0.2174    2.9120    0.0000 H   0  0  0

+   -0.6440   -2.4964    0.0000 H   0  0  0

+    2.5564    2.3948    0.0000 H   0  0  0

+   -3.6400    0.4429    0.0000 H   0  0  0

+    3.3258    0.1000    0.0000 H   0  0  0

+    1.1655   -2.8472    0.0000 H   0  0  0

+    2.8757   -2.2618    0.0000 H   0  0  0

+   -2.9934   -1.8916    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

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+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+16650-32-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+    0.6793   -0.3927    0.0020 C   0  0  0

+   -0.7234   -0.1944    0.0011 C   0  0  0

+    1.5386    0.7207    0.0009 C   0  0  0

+    1.1827   -1.7066   -0.0018 C   0  0  0

+   -1.2287    1.1195   -0.0006 C   0  0  0

+   -1.5444   -1.2493    0.0021 N   0  0  0

+    1.0116    1.9784   -0.0012 C   0  0  0

+    2.8781    0.5452    0.0013 F   0  0  0

+    0.2887   -2.7394   -0.0062 C   0  0  0

+   -0.3671    2.1755   -0.0012 C   0  0  0

+   -2.5627    1.3329   -0.0010 F   0  0  0

+   -1.0790   -2.4749    0.0041 C   0  0  0

+    2.1918   -1.8838    0.0000 H   0  0  0

+    1.6381    2.7890    0.0000 H   0  0  0

+    0.6237   -3.7076    0.0000 H   0  0  0

+   -0.7397    3.1298    0.0000 H   0  0  0

+   -1.7386   -3.2588    0.0000 H   0  0  0

+  1  2  2  0

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+  4 13  1  0

+  7 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 12 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1214-32-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.0966   -0.5340   -0.0009 C   0  0  0

+   -1.5796   -0.4889   -0.0010 C   0  0  0

+    0.4072    0.7638    0.0000 C   0  0  0

+    0.7897   -1.6132    0.0036 C   0  0  0

+   -2.0028    0.8381   -0.0001 C   0  0  0

+   -2.5289   -1.5139   -0.0018 C   0  0  0

+   -0.7697    1.7083    0.0006 C   0  0  0

+    1.7690    0.9805    0.0003 C   0  0  0

+    2.1501   -1.3868    0.0025 C   0  0  0

+   -3.3468    1.1397    0.0004 C   0  0  0

+   -3.8724   -1.2099   -0.0017 C   0  0  0

+    2.6413   -0.0934   -0.0004 C   0  0  0

+   -4.2886    0.1168    0.0000 C   0  0  0

+    4.1027    0.1419   -0.0006 N   0  3  0

+   -5.6505    0.4214    0.0010 N   0  0  0

+    4.8717   -0.8027   -0.0012 O   0  0  0

+    4.5363    1.2801   -0.0002 O   0  5  0

+    0.4232   -2.5895    0.0000 H   0  0  0

+   -2.2201   -2.5100    0.0000 H   0  0  0

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+   -3.6579    2.1350    0.0000 H   0  0  0

+   -4.5792   -1.9767    0.0000 H   0  0  0

+   -5.9622    1.4166    0.0000 H   0  0  0

+   -6.3565   -0.3461    0.0000 H   0  0  0

+  1  2  1  0

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+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78111-17-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+125131                          1 V2000

+    7.5090    0.2541   -1.7466 C   0  0  1

+    7.4983   -0.3688   -0.4618 O   0  0  0

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+107673-63-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+   -0.6447    0.6262   -0.0054 C   0  0  0

+   -1.1193   -0.6856   -0.0029 C   0  0  0

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+   -4.3382    1.1813    0.0016 N   0  3  0

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+ 23 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+50935-04-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 64 68                          1 V2000

+    2.0198    0.3269   -1.0873 O   0  0  0

+    1.6956   -0.7566   -0.2138 C   0  0  0

+    3.2738    0.8517   -0.6466 C   0  0  0

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+ 37 64  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+129401-88-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -0.8393   -0.0694    0.7787 N   0  0  0

+   -2.1360   -0.0470    0.2602 C   0  0  0

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+ 16 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+123-11-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.3214   -0.2698    0.0024 C   0  0  0

+   -0.6058   -1.4735    0.0011 C   0  0  0

+   -0.6319    0.9491    0.0024 C   0  0  0

+   -2.7899   -0.2856   -0.0024 C   0  0  0

+    0.7599   -1.4563   -0.0001 C   0  0  0

+    0.7446    0.9553    0.0012 C   0  0  0

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+    3.2062    1.1332   -0.0009 C   0  0  0

+   -1.1159   -2.3834    0.0000 H   0  0  0

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+ 10 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+103-17-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    1.9701   -0.4412    0.0027 C   0  0  0

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+  8 10  1  0

+  8 11  2  0

+  9 12  1  0

+ 10 13  2  0

+ 11 14  1  0

+ 13 15  1  0

+ 15 16  1  0

+  7  9  1  0

+ 14 15  2  0

+  2 17  1  0

+  2 18  1  0

+  3 19  1  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+319-84-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.2492   -0.4636   -0.6086 C   0  0  0

+   -1.2492    0.4636    0.6086 C   0  0  0

+    0.0000   -1.3464   -0.5772 C   0  0  0

+   -2.7214   -1.5039   -0.5716 Cl  0  0  0

+    0.0000    1.3464    0.5772 C   0  0  0

+   -2.7214    1.5039    0.5716 Cl  0  0  0

+    1.2492   -0.4636   -0.6086 C   0  0  0

+    0.0000   -2.3343    0.9311 Cl  0  0  0

+    1.2492    0.4636    0.6086 C   0  0  0

+    0.0000    2.3343   -0.9311 Cl  0  0  0

+    2.7214   -1.5039   -0.5716 Cl  0  0  0

+    2.7214    1.5039    0.5716 Cl  0  0  0

+   -0.2304    0.0639    0.0000 H   0  0  0

+   -0.2304   -0.0639    0.0000 H   0  0  0

+   -1.0188   -1.8739    0.0000 H   0  0  0

+   -1.0188    1.8739    0.0000 H   0  0  0

+    0.2304    0.0639    0.0000 H   0  0  0

+    0.2304   -0.0639    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  7 11  1  0

+  9 12  1  0

+  7  9  1  0

+  1 13  1  0

+  2 14  1  0

+  3 15  1  0

+  5 16  1  0

+  7 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5234-68-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    1.4308   -0.0250    0.1318 C   0  0  0

+   -0.0104    0.0177    0.3892 C   0  0  0

+    2.0613    1.0949   -0.2044 C   0  0  0

+    2.2857   -1.5617    0.2835 S   0  0  0

+   -0.8779   -0.3596   -0.5709 N   0  0  0

+   -0.4248    0.3940    1.4702 O   0  0  0

+    3.3332    1.2906   -0.5241 O   0  0  0

+    1.1997    2.3312   -0.2263 C   0  0  0

+    3.8602   -1.0669   -0.4864 C   0  0  0

+   -2.2533   -0.2071   -0.3696 C   0  0  0

+    4.2011    0.3300    0.0547 C   0  0  0

+   -3.1023   -1.2970   -0.5108 C   0  0  0

+   -2.7727    1.0337   -0.0224 C   0  0  0

+   -4.4604   -1.1430   -0.3113 C   0  0  0

+   -4.1313    1.1808    0.1756 C   0  0  0

+   -4.9748    0.0946    0.0286 C   0  0  0

+   -0.7248   -1.3732    0.0000 H   0  0  0

+    2.0407    2.9173    0.0000 H   0  0  0

+    0.6136    3.1722    0.0000 H   0  0  0

+    0.3587    1.7451    0.0000 H   0  0  0

+    3.9862   -2.0842    0.0000 H   0  0  0

+    4.8836   -1.1264    0.0000 H   0  0  0

+    5.1293   -0.1050    0.0000 H   0  0  0

+    4.8109    1.1540    0.0000 H   0  0  0

+   -2.7049   -2.2420    0.0000 H   0  0  0

+   -2.1596    1.8553    0.0000 H   0  0  0

+   -5.0766   -1.9622    0.0000 H   0  0  0

+   -4.5317    2.1245    0.0000 H   0  0  0

+   -5.9908    0.2307    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+  4  9  1  0

+  5 10  1  0

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+  9 11  1  0

+ 15 16  1  0

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+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2597-03-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 36                          1 V2000

+   -0.8788   -0.0339    0.2230 C   0  0  0

+   -2.3292   -0.4403    0.1759 C   0  0  0

+    0.1015   -1.1725   -0.7934 S   0  0  0

+   -0.7325    1.3681   -0.3100 C   0  0  0

+   -3.0186   -0.6790    1.3498 C   0  0  0

+   -2.9719   -0.5689   -1.0415 C   0  0  0

+    2.0349   -0.7927   -0.0110 P   0  0  0

+   -0.2268    2.3343    0.4727 O   0  0  0

+   -1.0703    1.6225   -1.4418 O   0  0  0

+   -4.3492   -1.0519    1.3065 C   0  0  0

+   -4.3021   -0.9416   -1.0848 C   0  0  0

+    2.1310   -1.3730    1.4877 O   0  0  0

+    3.1390   -1.5113   -0.9366 O   0  0  0

+    2.3453    1.0447    0.0132 S   0  0  0

+   -0.0858    3.6851   -0.0408 C   0  0  0

+   -4.9901   -1.1860    0.0893 C   0  0  0

+    1.6597   -2.7212    1.4395 C   0  0  0

+    4.4162   -1.0577   -0.4837 C   0  0  0

+    0.5104    4.5836    1.0446 C   0  0  0

+    0.0913    0.2698    0.0000 H   0  0  0

+   -2.7150   -1.6491    0.0000 H   0  0  0

+   -3.2089    0.4196    0.0000 H   0  0  0

+   -4.1078   -2.0393    0.0000 H   0  0  0

+   -4.6095    0.0273    0.0000 H   0  0  0

+   -0.6781    4.5113    0.0000 H   0  0  0

+   -1.0684    3.4248    0.0000 H   0  0  0

+   -5.9688   -1.4609    0.0000 H   0  0  0

+    0.7001   -2.3858    0.0000 H   0  0  0

+    1.3243   -3.6808    0.0000 H   0  0  0

+    2.6193   -3.0566    0.0000 H   0  0  0

+    4.7564   -2.0156    0.0000 H   0  0  0

+    5.3741   -0.7175    0.0000 H   0  0  0

+    4.0760   -0.0998    0.0000 H   0  0  0

+    1.3574    4.0216    0.0000 H   0  0  0

+    1.0724    5.4306    0.0000 H   0  0  0

+   -0.3366    5.1456    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  4  9  2  0

+  5 10  1  0

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+  7 12  1  0

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+  7 14  2  0

+  8 15  1  0

+ 10 16  2  0

+ 12 17  1  0

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+ 15 19  1  0

+ 11 16  1  0

+  1 20  1  0

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+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+ 19 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+333-41-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 40                          1 V2000

+    0.4739   -1.1052    0.6455 O   0  0  0

+   -0.6818   -0.4700    0.3334 C   0  0  0

+    1.6752   -0.1683    0.1247 P   0  0  0

+   -1.8512   -1.0759    0.5030 N   0  0  0

+   -0.6616    0.8317   -0.1654 C   0  0  0

+    1.6186    1.2494    0.8856 O   0  0  0

+    3.0847   -0.8846    0.4284 O   0  0  0

+    1.4996    0.1042   -1.7104 S   0  0  0

+   -2.9776   -0.4618    0.2013 C   0  0  0

+   -1.8663    1.4371   -0.4684 C   0  0  0

+    2.7924    1.9698    0.5045 C   0  0  0

+    3.0295   -2.1782   -0.1762 C   0  0  0

+   -2.9928    0.7659   -0.2769 N   0  0  0

+   -4.2841   -1.1838    0.4083 C   0  0  0

+   -1.8987    2.8433   -1.0093 C   0  0  0

+    2.8006    3.3342    1.1968 C   0  0  0

+    4.3458   -2.9159    0.0766 C   0  0  0

+   -5.1490   -0.3996    1.3972 C   0  0  0

+   -5.0184   -1.3029   -0.9286 C   0  0  0

+    0.1843    1.3443    0.0000 H   0  0  0

+    3.1454    1.0459    0.0000 H   0  0  0

+    3.7656    2.1464    0.0000 H   0  0  0

+    2.0599   -1.9830    0.0000 H   0  0  0

+    2.6859   -3.1057    0.0000 H   0  0  0

+   -3.9610   -2.1186    0.0000 H   0  0  0

+   -0.9099    2.8661    0.0000 H   0  0  0

+   -1.9215    3.8321    0.0000 H   0  0  0

+   -2.8875    2.8205    0.0000 H   0  0  0

+    3.7897    3.3283    0.0000 H   0  0  0

+    2.8065    4.3233    0.0000 H   0  0  0

+    1.8115    3.3401    0.0000 H   0  0  0

+    3.8623   -3.7787    0.0000 H   0  0  0

+    5.2086   -3.3994    0.0000 H   0  0  0

+    4.8293   -2.0531    0.0000 H   0  0  0

+   -4.4846    0.3331    0.0000 H   0  0  0

+   -5.8817    0.2648    0.0000 H   0  0  0

+   -5.8134   -1.1323    0.0000 H   0  0  0

+   -5.1768   -0.3266    0.0000 H   0  0  0

+   -5.9947   -1.4613    0.0000 H   0  0  0

+   -4.8600   -2.2792    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  2  0

+  2  5  1  0

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+ 18 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 19 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+59804-37-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+   -2.1884    1.0437    0.0857 C   0  0  0

+   -2.8918   -0.1590    0.2123 C   0  0  0

+   -0.7542    1.1603   -0.0771 C   0  0  0

+   -3.4520    2.2763    0.1670 S   0  0  0

+   -1.9854   -1.6894    0.1824 S   0  0  0

+   -4.2603   -0.0458    0.3542 C   0  0  0

+   -0.0380    0.0372   -0.4486 C   0  0  0

+   -0.1276    2.3442    0.1297 O   0  0  0

+   -4.8499    1.1792    0.3600 C   0  0  0

+   -0.6760   -1.1877   -0.7012 N   0  0  0

+   -1.5279   -1.9288    1.5062 O   0  0  0

+   -2.7184   -2.5920   -0.6345 O   0  0  0

+    1.3657    0.1240   -0.5763 C   0  0  0

+   -0.1702   -2.0459   -1.7754 C   0  0  0

+    2.1597   -0.2487    0.4469 N   0  0  0

+    1.8591    0.5361   -1.6117 O   0  0  0

+    3.5330   -0.0287    0.3784 C   0  0  0

+    4.0254    1.0191   -0.3923 C   0  0  0

+    4.3577   -0.8154    1.0519 N   0  0  0

+    5.3919    1.2267   -0.4511 C   0  0  0

+    5.6650   -0.6411    1.0146 C   0  0  0

+    6.2227    0.3759    0.2657 C   0  0  0

+   -4.8338   -0.8798    0.0000 H   0  0  0

+    0.3459    3.2388    0.0000 H   0  0  0

+   -5.8357    1.4084    0.0000 H   0  0  0

+   -1.0422   -2.5598    0.0000 H   0  0  0

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+    5.7134    2.1864    0.0000 H   0  0  0

+    6.2372   -1.4759    0.0000 H   0  0  0

+    7.2255    0.5131    0.0000 H   0  0  0

+  1  2  2  0

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+ 14 28  1  0

+ 15 29  1  0

+ 18 30  1  0

+ 20 31  1  0

+ 21 32  1  0

+ 22 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+56438-59-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    3.7632    0.2874   -0.1550 C   0  0  0

+    2.2912    0.1814    0.2485 C   0  0  0

+    4.6470    0.0095    1.0626 C   0  0  0

+    4.4058   -0.9720    0.0524 O   0  0  0

+    1.4073    0.4593   -0.9690 C   0  0  0

+   -0.0425    0.3548   -0.5716 C   0  0  0

+   -0.7157    1.4734   -0.1167 C   0  0  0

+   -0.6990   -0.8585   -0.6679 C   0  0  0

+   -2.0451    1.3803    0.2479 C   0  0  0

+   -2.0280   -0.9567   -0.3047 C   0  0  0

+   -2.7044    0.1633    0.1571 C   0  0  0

+   -4.0119    0.0691    0.5155 O   0  0  0

+   -4.3989   -1.2914    0.3123 C   0  0  0

+    3.8793    1.2801    0.0000 H   0  0  0

+    1.6452   -0.5813    0.0000 H   0  0  0

+    2.7438   -0.7097    0.0000 H   0  0  0

+    5.6123   -0.2496    0.0000 H   0  0  0

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+   -0.1560   -1.6976    0.0000 H   0  0  0

+   -2.5862    2.2206    0.0000 H   0  0  0

+   -2.4868   -1.8447    0.0000 H   0  0  0

+   -5.3602   -1.0179    0.0000 H   0  0  0

+   -4.6724   -2.2527    0.0000 H   0  0  0

+   -3.4376   -1.5649    0.0000 H   0  0  0

+  1  2  1  0

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+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+298-02-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+    1.2318    0.1645   -0.0608 P   0  0  0

+   -0.5089    0.0124    1.1397 S   0  0  0

+    2.5193    0.3682    0.8841 O   0  0  0

+    1.4076   -1.1829   -0.9243 O   0  0  0

+    1.0681    1.6221   -1.2103 S   0  0  0

+   -1.7871    0.1417   -0.1409 C   0  0  0

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+    1.4001   -2.2710    0.0019 C   0  0  0

+   -3.4266    0.0387    0.6286 S   0  0  0

+    4.8769    0.8991    0.8651 C   0  0  0

+    1.5643   -3.5888   -0.7580 C   0  0  0

+   -4.4756    0.1918   -0.8434 C   0  0  0

+   -5.9472    0.1301   -0.4294 C   0  0  0

+   -1.2547    0.9726    0.0000 H   0  0  0

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+  1  2  1  0

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+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+96014-36-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.0772    0.4201   -0.0029 C   0  0  0

+   -1.2783   -0.1605   -0.0019 C   0  0  0

+   -0.0861    1.8129    0.0003 C   0  0  0

+    1.3556   -0.1334   -0.0010 C   0  0  0

+   -2.1744    0.9187    0.0018 C   0  0  0

+   -1.7608   -1.4673   -0.0042 C   0  0  0

+   -1.4436    2.0930    0.0030 N   0  0  0

+    1.0378    2.6335    0.0001 C   0  0  0

+    2.4630    0.6968   -0.0022 C   0  0  0

+    1.5289   -1.6035    0.0017 N   0  3  0

+   -3.5435    0.6679    0.0028 C   0  0  0

+   -3.1198   -1.6954   -0.0029 C   0  0  0

+    2.2990    2.0794   -0.0030 C   0  0  0

+    3.7498    0.1456    0.0002 N   0  0  0

+    1.6009   -2.2102   -1.0520 O   0  0  0

+    1.5995   -2.2064    1.0576 O   0  5  0

+   -4.0070   -0.6298    0.0001 C   0  0  0

+   -1.0951   -2.2711    0.0000 H   0  0  0

+   -1.8551    3.0521    0.0000 H   0  0  0

+    0.9249    3.6711    0.0000 H   0  0  0

+   -4.2194    1.4632    0.0000 H   0  0  0

+   -3.4827   -2.6740    0.0000 H   0  0  0

+    3.1377    2.7006    0.0000 H   0  0  0

+    3.8736   -0.8907    0.0000 H   0  0  0

+    4.5854    0.7710    0.0000 H   0  0  0

+   -5.0346   -0.8122    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  8 13  2  0

+  9 14  1  0

+ 10 15  2  0

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+ 11 17  2  0

+  5  7  1  0

+  9 13  1  0

+ 12 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 17 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112-34-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+    0.0638   -1.5107   -0.5039 C   0  0  0

+   -1.3336   -1.5422    0.1185 C   0  0  0

+    0.8811   -0.5790    0.2074 O   0  0  0

+   -1.9183   -0.2405    0.0424 O   0  0  0

+    2.1659   -0.5951   -0.4180 C   0  0  0

+   -3.2146   -0.3347    0.6364 C   0  0  0

+    3.0947    0.3865    0.2995 C   0  0  0

+   -3.8987    1.0330    0.5871 C   0  0  0

+    4.4703    0.3691   -0.3701 C   0  0  0

+   -4.0272    1.4525   -0.7729 O   0  0  0

+    5.3991    1.3507    0.3474 C   0  0  0

+   -0.1623   -2.4987    0.0000 H   0  0  0

+    0.9663   -1.9720    0.0000 H   0  0  0

+   -2.3051   -1.8310    0.0000 H   0  0  0

+   -1.1764   -2.5435    0.0000 H   0  0  0

+    1.9044   -1.5743    0.0000 H   0  0  0

+    3.0508   -1.0893    0.0000 H   0  0  0

+   -4.1723   -0.6664    0.0000 H   0  0  0

+   -3.0103   -1.3274    0.0000 H   0  0  0

+    3.3563    1.3657    0.0000 H   0  0  0

+    2.2098    0.8807    0.0000 H   0  0  0

+   -4.8975    1.2053    0.0000 H   0  0  0

+   -4.5031    0.2194    0.0000 H   0  0  0

+    4.2087   -0.6101    0.0000 H   0  0  0

+    5.3552   -0.1251    0.0000 H   0  0  0

+   -4.3240    2.4216    0.0000 H   0  0  0

+    6.1353    0.6541    0.0000 H   0  0  0

+    6.0957    2.0869    0.0000 H   0  0  0

+    4.6629    2.0473    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+  1 12  1  0

+  1 13  1  0

+  2 14  1  0

+  2 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  9 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1319-77-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 48                          1 V2000

+  -13.5263    0.6485    0.0528 C   0  0  0

+  -14.3872   -0.3578    0.4452 C   0  0  0

+  -12.2732    0.3306   -0.4511 C   0  0  0

+  -14.0014   -1.6812    0.3357 C   0  0  0

+  -15.7484   -0.0132    0.9926 C   0  0  0

+  -11.8884   -0.9977   -0.5594 C   0  0  0

+  -11.4241    1.3189   -0.8374 O   0  0  0

+  -12.7535   -2.0006   -0.1660 C   0  0  0

+    0.0634    1.4019   -0.0897 C   0  0  0

+   -0.8015    0.3910    0.3044 C   0  0  0

+    1.3108    1.0854   -0.5913 C   0  0  0

+   -0.3603    2.8437    0.0235 C   0  0  0

+   -0.4107   -0.9353    0.1936 C   0  0  0

+   -2.0291    0.6999    0.7987 O   0  0  0

+    1.6980   -0.2376   -0.7009 C   0  0  0

+    0.8381   -1.2466   -0.3088 C   0  0  0

+   12.8076    1.1790    0.1864 C   0  0  0

+   11.9459    0.1718    0.5792 C   0  0  0

+   14.0573    0.8661   -0.3163 C   0  0  0

+   12.3820    2.6201    0.3005 C   0  0  0

+   12.3316   -1.1504    0.4702 C   0  0  0

+   14.4476   -0.4542   -0.4271 C   0  0  0

+   13.5846   -1.4669   -0.0336 C   0  0  0

+   13.9665   -2.7667   -0.1413 O   0  0  0

+  -13.8276    1.5979    0.0000 H   0  0  0

+  -14.6940   -2.3971    0.0000 H   0  0  0

+  -15.5040    0.9524    0.0000 H   0  0  0

+  -16.7140    0.2312    0.0000 H   0  0  0

+  -15.9928   -0.9788    0.0000 H   0  0  0

+  -10.9153   -1.2101    0.0000 H   0  0  0

+  -10.7750    2.0744    0.0000 H   0  0  0

+  -12.4551   -2.9509    0.0000 H   0  0  0

+    2.0022    1.8024    0.0000 H   0  0  0

+    0.5953    3.1245    0.0000 H   0  0  0

+   -0.6411    3.7993    0.0000 H   0  0  0

+   -1.3159    2.5629    0.0000 H   0  0  0

+   -1.1000   -1.6543    0.0000 H   0  0  0

+   -2.9950    0.9430    0.0000 H   0  0  0

+    2.6720   -0.4458    0.0000 H   0  0  0

+    1.1423   -2.1951    0.0000 H   0  0  0

+   10.9721    0.3813    0.0000 H   0  0  0

+   14.7466    1.5851    0.0000 H   0  0  0

+   13.3373    2.9022    0.0000 H   0  0  0

+   12.0999    3.5754    0.0000 H   0  0  0

+   11.4267    2.3380    0.0000 H   0  0  0

+   11.6402   -1.8674    0.0000 H   0  0  0

+   15.4219   -0.6610    0.0000 H   0  0  0

+   14.2473   -3.7223    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  4  8  2  0

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+ 19 22  2  0

+ 21 23  2  0

+ 23 24  1  0

+  6  8  1  0

+ 15 16  2  0

+ 22 23  1  0

+  1 25  1  0

+  4 26  1  0

+  5 27  1  0

+  5 28  1  0

+  5 29  1  0

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+ 20 43  1  0

+ 20 44  1  0

+ 20 45  1  0

+ 21 46  1  0

+ 22 47  1  0

+ 24 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+129117-54-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+    0.8091   -0.1964   -0.0022 C   0  0  0

+   -0.6545   -0.0158   -0.0007 C   0  0  0

+    1.3698    1.0889   -0.0007 C   0  0  0

+    1.6347   -1.3186    0.0004 C   0  0  0

+   -0.8861    1.3672    0.0017 C   0  0  0

+   -1.7284   -0.9036   -0.0020 C   0  0  0

+    0.3386    2.0149    0.0017 N   0  0  0

+    2.7542    1.2316   -0.0012 C   0  0  0

+    3.0095   -1.1594   -0.0012 C   0  0  0

+    1.0332   -2.7003    0.0054 C   0  0  0

+   -2.1945    1.8413    0.0026 C   0  0  0

+   -3.0217   -0.4156   -0.0008 C   0  0  0

+    3.5643    0.1176   -0.0037 C   0  0  0

+    3.3682    2.6079    0.0005 C   0  0  0

+    3.8434   -2.2838    0.0014 N   0  0  0

+   -3.2504    0.9562    0.0012 C   0  0  0

+   -4.0727   -1.2788   -0.0020 O   0  0  0

+   -5.2601   -0.4837   -0.0003 C   0  0  0

+   -1.5569   -1.9334    0.0000 H   0  0  0

+    0.4663    3.0511    0.0000 H   0  0  0

+    0.0760   -2.2836    0.0000 H   0  0  0

+    0.6165   -3.6575    0.0000 H   0  0  0

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+   -2.3763    2.8694    0.0000 H   0  0  0

+    4.6021    0.2316    0.0000 H   0  0  0

+    4.3216    2.1825    0.0000 H   0  0  0

+    3.7936    3.5613    0.0000 H   0  0  0

+    2.4148    3.0333    0.0000 H   0  0  0

+    3.4281   -3.2417    0.0000 H   0  0  0

+    4.8806   -2.1645    0.0000 H   0  0  0

+   -4.2297    1.3181    0.0000 H   0  0  0

+   -4.6792    0.3838    0.0000 H   0  0  0

+   -6.1276    0.0972    0.0000 H   0  0  0

+   -5.8410   -1.3512    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

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+  5  7  1  0

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+ 15 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+21711-71-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+    0.4249   -0.6017   -0.0707 C   0  0  0

+   -1.0308   -0.3444   -0.0493 C   0  0  0

+    1.3799    0.5009    0.0679 C   0  0  0

+    0.9141   -1.8969   -0.2172 C   0  0  0

+   -1.8337   -0.9373    0.9278 C   0  0  0

+   -1.6083    0.4971   -1.0024 C   0  0  0

+    2.7609    0.2099    0.0425 C   0  0  0

+    0.9527    1.7549    0.2148 N   0  0  0

+    2.2758   -2.1218   -0.2349 C   0  0  0

+   -3.1909   -0.6930    0.9419 C   0  0  0

+   -2.9673    0.7328   -0.9766 C   0  0  0

+    3.1812   -1.0777   -0.1089 C   0  0  0

+    1.7567    2.6627    0.3291 O   0  0  0

+   -3.7577    0.1376   -0.0093 C   0  0  0

+    0.2584   -2.6968    0.0000 H   0  0  0

+   -1.5989   -1.9446    0.0000 H   0  0  0

+   -1.0497    1.3675    0.0000 H   0  0  0

+    3.4518    0.9796    0.0000 H   0  0  0

+    2.6269   -3.0946    0.0000 H   0  0  0

+   -3.7534   -1.5609    0.0000 H   0  0  0

+   -3.2100    1.7382    0.0000 H   0  0  0

+    4.1950   -1.2826    0.0000 H   0  0  0

+   -4.7782    0.3057    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+  4  9  2  0

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+  4 15  1  0

+  5 16  1  0

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+  7 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91-63-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.2178    0.5966   -0.0027 C   0  0  0

+   -0.4798   -0.7961   -0.0004 C   0  0  0

+    1.0445    1.0359   -0.0022 N   0  0  0

+   -1.2990    1.4954    0.0005 C   0  0  0

+    0.6037   -1.6942    0.0018 C   0  0  0

+   -1.8080   -1.2523   -0.0009 C   0  0  0

+    2.0563    0.2020    0.0003 C   0  0  0

+   -2.5734    1.0185    0.0056 C   0  0  0

+    1.8686   -1.1781    0.0017 C   0  0  0

+   -2.8287   -0.3516   -0.0035 C   0  0  0

+    3.4596    0.7515    0.0002 C   0  0  0

+   -1.1246    2.5257    0.0000 H   0  0  0

+    0.4451   -2.7270    0.0000 H   0  0  0

+   -2.0116   -2.2772    0.0000 H   0  0  0

+   -3.3736    1.6904    0.0000 H   0  0  0

+    2.6945   -1.8182    0.0000 H   0  0  0

+   -3.8166   -0.6920    0.0000 H   0  0  0

+    3.8406   -0.2215    0.0000 H   0  0  0

+    4.4326    1.1325    0.0000 H   0  0  0

+    3.0786    1.7245    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  7  9  2  0

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+  4 12  1  0

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+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+113163-22-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+   -0.0773   -0.1369   -0.2884 C   0  0  0

+   -0.8596   -1.3585   -0.6731 C   0  0  2

+    1.3233   -0.2275   -0.1609 C   0  0  0

+   -0.6930    1.0548   -0.0665 C   0  0  0

+   -2.3316   -1.3487   -0.3090 C   0  0  1

+   -1.3664   -2.0759    0.4539 O   0  0  0

+    2.0637    0.9255    0.1948 C   0  0  0

+    1.9565   -1.3859   -0.3728 N   0  0  0

+   -2.1918    1.1546   -0.1934 C   0  0  2

+    0.0402    2.1902    0.2813 C   0  0  0

+   -2.8344   -0.1006    0.3967 C   0  0  2

+    1.3931    2.1396    0.4139 C   0  0  0

+    3.4625    0.8278    0.3203 C   0  0  0

+    3.2589   -1.4808   -0.2581 C   0  0  0

+   -2.5462    1.2729   -1.5727 O   0  0  0

+   -2.5303   -0.1862    1.7904 O   0  0  0

+    4.0463   -0.3851    0.0897 C   0  0  0

+   -0.0193   -1.9239    0.0000 H   0  0  0

+   -3.1354   -1.9649    0.0000 H   0  0  0

+   -1.9962    2.1484    0.0000 H   0  0  0

+   -0.4275    3.0886    0.0000 H   0  0  0

+   -3.8462   -0.0549    0.0000 H   0  0  0

+    1.9240    3.0021    0.0000 H   0  0  0

+    4.0310    1.6660    0.0000 H   0  0  0

+    3.6880   -2.3982    0.0000 H   0  0  0

+   -3.5069    1.5936    0.0000 H   0  0  0

+   -1.5554   -0.4606    0.0000 H   0  0  0

+    5.0553   -0.4734    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  3  7  2  0

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+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96-18-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.0000    0.3952   -0.1173 C   0  0  0

+   -1.2492    1.0062    0.5207 C   0  0  0

+    1.2492    1.0062    0.5207 C   0  0  0

+    0.0000   -1.3880    0.1491 Cl  0  0  0

+   -2.7214    0.2862   -0.2311 Cl  0  0  0

+    2.7214    0.2862   -0.2311 Cl  0  0  0

+    0.0000    1.6243    0.0000 H   0  0  0

+   -0.4809    1.9656    0.0000 H   0  0  0

+   -2.0175    1.9656    0.0000 H   0  0  0

+    2.0175    1.9656    0.0000 H   0  0  0

+    0.4809    1.9656    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105-13-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -1.3122   -0.2042   -0.2594 C   0  0  0

+   -0.6644   -1.4052   -0.0347 C   0  0  0

+   -0.5880    0.9709   -0.3348 C   0  0  0

+   -2.8094   -0.1773   -0.4286 C   0  0  0

+    0.7084   -1.4332    0.1150 C   0  0  0

+    0.7854    0.9482   -0.1857 C   0  0  0

+   -3.3887    0.6460    0.5857 O   0  0  0

+    1.4375   -0.2551    0.0398 C   0  0  0

+    2.7883   -0.2802    0.1864 O   0  0  0

+    3.2426    1.0687    0.0599 C   0  0  0

+   -1.2012   -2.2842    0.0000 H   0  0  0

+   -1.0827    1.8743    0.0000 H   0  0  0

+   -3.7570   -0.5810    0.0000 H   0  0  0

+   -2.6124   -1.1883    0.0000 H   0  0  0

+    1.2005   -2.3380    0.0000 H   0  0  0

+    1.3197    1.8288    0.0000 H   0  0  0

+   -3.9814    1.4884    0.0000 H   0  0  0

+    4.2187    0.7399    0.0000 H   0  0  0

+    3.5714    2.0448    0.0000 H   0  0  0

+    2.2665    1.3975    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  8  9  1  0

+  9 10  1  0

+  6  8  2  0

+  2 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97055-38-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.1427   -0.3000   -0.0822 C   0  0  0

+   -1.4483   -1.0229    0.1532 C   0  0  0

+   -0.3863    0.9999    0.0694 C   0  0  0

+    1.1841   -0.9309   -0.4182 C   0  0  0

+   -2.4313    0.0086    0.4487 O   0  0  0

+   -1.8294   -1.7174   -1.0361 O   0  0  0

+   -1.8017    1.1973    0.3982 C   0  0  0

+    0.7900    2.2659   -0.0961 Cl  0  0  0

+    2.4327    0.3569   -0.6011 Cl  0  0  0

+    1.6684   -2.0536    0.9068 Cl  0  0  0

+   -3.0645   -2.3773   -0.7512 C   0  0  0

+   -2.3281    2.2746    0.5965 O   0  0  0

+   -0.6977   -1.7706    0.0000 H   0  0  0

+    0.4214   -1.6662    0.0000 H   0  0  0

+   -3.5638   -1.4429    0.0000 H   0  0  0

+   -3.9989   -2.8766    0.0000 H   0  0  0

+   -2.5652   -3.3117    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  6 11  1  0

+  7 12  2  0

+  5  7  1  0

+  2 13  1  0

+  4 14  1  0

+ 11 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1711-06-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.0035    0.4510    0.0038 C   0  0  0

+    0.6912   -0.7658    0.0038 C   0  0  0

+    0.7205    1.6512    0.0004 C   0  0  0

+   -1.4696    0.4687    0.0011 C   0  0  0

+    2.0704   -0.7744    0.0006 C   0  0  0

+    2.0991    1.6266   -0.0028 C   0  0  0

+   -2.0635    1.5264    0.0010 O   0  0  0

+   -2.3556   -1.0242   -0.0019 Cl  0  0  0

+    2.7731    0.4176   -0.0032 C   0  0  0

+    2.8140   -2.0852    0.0007 C   0  0  0

+    0.1627   -1.6652    0.0000 H   0  0  0

+    0.2138    2.5631    0.0000 H   0  0  0

+    2.6355    2.5213    0.0000 H   0  0  0

+    3.8162    0.4050    0.0000 H   0  0  0

+    1.9066   -2.5999    0.0000 H   0  0  0

+    3.3287   -2.9926    0.0000 H   0  0  0

+    3.7214   -1.5705    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  6  9  1  0

+  2 11  1  0

+  3 12  1  0

+  6 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106636-46-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.3419    0.2645    0.0396 C   0  0  0

+   -1.2462   -0.8785   -0.1183 C   0  0  0

+    1.1353    0.2291    0.0339 C   0  0  0

+   -1.1075    1.3361    0.1826 N   0  0  0

+   -2.5512   -0.3427   -0.0443 N   0  0  0

+   -0.9136   -2.1343   -0.2915 N   0  0  0

+    1.8590    1.2383   -0.6061 C   0  0  0

+    1.8146   -0.8105    0.6732 C   0  0  0

+   -2.3812    0.9974    0.1327 C   0  0  0

+   -3.8418   -0.8105   -0.1092 C   0  0  0

+   -1.7794   -2.9830   -0.4087 O   0  0  0

+    3.2374    1.1989   -0.6075 C   0  0  0

+    3.1937   -0.8372    0.6639 C   0  0  0

+   -4.0010    1.6017    0.2096 S   0  0  0

+   -4.8566    0.0490    0.0092 C   0  0  0

+    3.9040    0.1626    0.0232 C   0  0  0

+   -6.3388   -0.2205   -0.0291 C   0  0  0

+    5.3838    0.1269    0.0170 N   0  3  0

+    5.9733   -0.7836    0.5711 O   0  0  0

+    6.0119    1.0079   -0.5422 O   0  5  0

+    1.4127    2.1390    0.0000 H   0  0  0

+    1.3276   -1.6899    0.0000 H   0  0  0

+   -4.0193   -1.8000    0.0000 H   0  0  0

+    3.7315    2.0743    0.0000 H   0  0  0

+    3.6462   -1.7349    0.0000 H   0  0  0

+   -6.5186    0.7686    0.0000 H   0  0  0

+   -7.3279   -0.4003    0.0000 H   0  0  0

+   -6.1590   -1.2096    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  2  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  2  0

+ 12 16  1  0

+ 15 17  1  0

+ 16 18  1  0

+ 18 19  2  0

+ 18 20  1  0

+  5  9  1  0

+ 13 16  2  0

+ 14 15  1  0

+  7 21  1  0

+  8 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 17 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+120-71-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.8661    0.0864    0.0018 C   0  0  0

+   -0.0956   -1.0748    0.0006 C   0  0  0

+   -0.2463    1.3245    0.0018 C   0  0  0

+   -2.2237    0.0036   -0.0027 O   0  0  0

+    1.2883   -0.9842   -0.0006 C   0  0  0

+   -0.7166   -2.3291    0.0010 N   0  0  0

+    1.1345    1.4072    0.0007 C   0  0  0

+   -2.7192    1.3439   -0.0001 C   0  0  0

+    1.8995    0.2561   -0.0005 C   0  0  0

+    3.4033    0.3530   -0.0013 C   0  0  0

+   -0.8187    2.1920    0.0000 H   0  0  0

+    1.8658   -1.8483    0.0000 H   0  0  0

+   -1.7538   -2.3954    0.0000 H   0  0  0

+   -0.1406   -3.1941    0.0000 H   0  0  0

+    1.5979    2.3374    0.0000 H   0  0  0

+   -1.7444    1.7043    0.0000 H   0  0  0

+   -3.0796    2.3187    0.0000 H   0  0  0

+   -3.6940    0.9835    0.0000 H   0  0  0

+    3.4701   -0.6841    0.0000 H   0  0  0

+    4.4404    0.4198    0.0000 H   0  0  0

+    3.3365    1.3901    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+  7  9  2  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7570-37-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    1.4511    0.4670   -0.0019 C   0  0  0

+   -0.0137    0.6261   -0.0018 C   0  0  0

+    2.2789    1.5936   -0.0019 C   0  0  0

+    2.0175   -0.8107    0.0040 C   0  0  0

+   -0.8069   -0.4578   -0.0018 C   0  0  0

+    3.6481    1.4398   -0.0014 C   0  0  0

+    3.3883   -0.9544    0.0044 C   0  0  0

+   -2.2715   -0.2987   -0.0018 C   0  0  0

+    4.2063    0.1678   -0.0009 C   0  0  0

+   -3.0988   -1.4256   -0.0018 C   0  0  0

+   -2.8377    0.9798    0.0040 C   0  0  0

+    5.5571    0.0211   -0.0005 O   0  0  0

+   -4.4679   -1.2727   -0.0013 C   0  0  0

+   -4.2073    1.1243    0.0045 C   0  0  0

+    5.8200   -1.3835    0.0000 C   0  0  0

+   -5.0272    0.0006   -0.0008 C   0  0  0

+   -6.4143    0.1512   -0.0008 N   0  0  0

+   -0.4347    1.5805    0.0000 H   0  0  0

+    1.8606    2.5492    0.0000 H   0  0  0

+    1.4038   -1.6542    0.0000 H   0  0  0

+   -0.3859   -1.4122    0.0000 H   0  0  0

+    4.2665    2.2799    0.0000 H   0  0  0

+    3.8120   -1.9076    0.0000 H   0  0  0

+   -2.6800   -2.3810    0.0000 H   0  0  0

+   -2.2235    1.8230    0.0000 H   0  0  0

+   -5.0859   -2.1131    0.0000 H   0  0  0

+   -4.6304    2.0778    0.0000 H   0  0  0

+    4.7947   -1.5754    0.0000 H   0  0  0

+    6.0119   -2.4088    0.0000 H   0  0  0

+    6.8453   -1.1916    0.0000 H   0  0  0

+   -6.8353    1.1056    0.0000 H   0  0  0

+   -7.0303   -0.6906    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  8 10  2  0

+  8 11  1  0

+  9 12  1  0

+ 10 13  1  0

+ 11 14  2  0

+ 12 15  1  0

+ 13 16  2  0

+ 16 17  1  0

+  7  9  2  0

+ 14 16  1  0

+  2 18  1  0

+  3 19  1  0

+  4 20  1  0

+  5 21  1  0

+  6 22  1  0

+  7 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+22788-18-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 30                          1 V2000

+    1.4736   -0.3353   -0.3348 N   0  0  0

+    0.1235    0.5686    0.1040 P   0  0  0

+    2.6405    0.3363    0.2529 C   0  0  0

+    1.3497   -1.6341    0.3405 C   0  0  0

+   -1.2091   -0.1697   -0.4168 O   0  0  0

+    0.0659    0.7138    1.7797 N   0  0  0

+    0.2118    1.9146   -0.5051 O   0  0  0

+    3.1879    1.3666   -0.7369 C   0  0  0

+    0.9438   -2.7015   -0.6777 C   0  0  0

+   -2.3146    0.6420   -0.0157 C   0  0  0

+    4.6200    2.1910   -0.0157 Cl  0  0  0

+    0.7917   -4.2955    0.1510 Cl  0  0  0

+   -3.6194   -0.0067   -0.4822 C   0  0  0

+   -4.7853    0.8493   -0.0593 C   0  0  0

+   -6.0380    0.4744   -0.3622 O   0  0  0

+   -4.5924    1.8732    0.5526 O   0  0  0

+    2.8270   -0.6580    0.0000 H   0  0  0

+    3.6406    0.1836    0.0000 H   0  0  0

+    2.0563   -2.3581    0.0000 H   0  0  0

+    2.3038   -1.2976    0.0000 H   0  0  0

+    0.6938    1.5071    0.0000 H   0  0  0

+   -0.9350    0.8609    0.0000 H   0  0  0

+    3.0014    2.3609    0.0000 H   0  0  0

+    2.1878    1.5193    0.0000 H   0  0  0

+    0.2372   -1.9775    0.0000 H   0  0  0

+   -0.0103   -3.0380    0.0000 H   0  0  0

+   -1.5945    1.3526    0.0000 H   0  0  0

+   -2.9025    1.4653    0.0000 H   0  0  0

+   -4.3395   -0.7173    0.0000 H   0  0  0

+   -3.0315   -0.8300    0.0000 H   0  0  0

+   -7.0072    0.1843    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  8 11  1  0

+  9 12  1  0

+ 10 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 14 16  2  0

+  3 17  1  0

+  3 18  1  0

+  4 19  1  0

+  4 20  1  0

+  6 21  1  0

+  6 22  1  0

+  8 23  1  0

+  8 24  1  0

+  9 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 15 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+551-06-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -1.0276    0.3041   -0.0020 C   0  0  0

+   -1.9713   -0.7494   -0.0012 C   0  0  0

+    0.4091   -0.0274   -0.0009 C   0  0  0

+   -1.4662    1.6247    0.0019 C   0  0  0

+   -1.5228   -2.0838    0.0011 C   0  0  0

+   -3.3426   -0.4448   -0.0022 C   0  0  0

+    0.7867   -1.3936    0.0010 C   0  0  0

+    1.3220    0.9257   -0.0020 N   0  0  0

+   -2.8203    1.8932    0.0065 C   0  0  0

+   -0.1739   -2.3799    0.0026 C   0  0  0

+   -3.7474    0.8591   -0.0040 C   0  0  0

+    2.5361    0.6282   -0.0010 C   0  0  0

+    4.0450    0.2584    0.0002 S   0  0  0

+   -0.7764    2.4065    0.0000 H   0  0  0

+   -2.2191   -2.8598    0.0000 H   0  0  0

+   -4.0488   -1.2118    0.0000 H   0  0  0

+    1.7966   -1.6528    0.0000 H   0  0  0

+   -3.1503    2.8822    0.0000 H   0  0  0

+    0.1255   -3.3786    0.0000 H   0  0  0

+   -4.7660    1.0815    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  8 12  2  0

+ 12 13  2  0

+  7 10  1  0

+  9 11  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+480-22-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -1.2079    0.1176   -0.0025 C   0  0  0

+   -1.2057   -1.3479   -0.0019 C   0  0  0

+   -0.0001    0.8227   -0.0020 C   0  0  0

+   -2.4486    0.7954    0.0023 C   0  0  0

+    0.0000   -2.0483   -0.0003 C   0  0  0

+   -2.4425   -2.0283   -0.0024 C   0  0  0

+    1.2082    0.1177   -0.0010 C   0  0  0

+   -0.0003    2.1789   -0.0022 O   0  0  0

+   -3.6071    0.0747    0.0074 C   0  0  0

+   -2.4870    2.1525    0.0014 O   0  0  0

+    1.2061   -1.3478    0.0007 C   0  0  0

+   -3.6007   -1.3183   -0.0035 C   0  0  0

+    2.4485    0.7955    0.0000 C   0  0  0

+    2.4424   -2.0280    0.0018 C   0  0  0

+    3.6073    0.0747    0.0014 C   0  0  0

+    2.4867    2.1525   -0.0010 O   0  0  0

+    3.6010   -1.3178    0.0023 C   0  0  0

+    0.0000   -3.0941    0.0000 H   0  0  0

+   -2.4671   -3.0738    0.0000 H   0  0  0

+   -0.0005    3.2247    0.0000 H   0  0  0

+   -4.5224    0.5805    0.0000 H   0  0  0

+   -2.5166    3.1979    0.0000 H   0  0  0

+   -4.5120   -1.8313    0.0000 H   0  0  0

+    2.4669   -3.0735    0.0000 H   0  0  0

+    4.5226    0.5806    0.0000 H   0  0  0

+    2.5161    3.1979    0.0000 H   0  0  0

+    4.5123   -1.8308    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  2  0

+ 11 14  2  0

+ 13 15  1  0

+ 13 16  1  0

+ 14 17  1  0

+  7 11  1  0

+  9 12  1  0

+ 15 17  2  0

+  5 18  1  0

+  6 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+21739-91-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+   -0.9919   -0.2834    0.0059 C   0  0  0

+   -2.1011    0.6717    0.0906 C   0  0  0

+   -0.0347   -0.3428    1.0288 C   0  0  0

+   -0.8876   -1.1446   -1.0951 C   0  0  0

+   -1.9269    1.9586   -0.3288 C   0  0  0

+   -3.7730    0.1204    0.7810 Br  0  0  0

+    0.9961   -1.2349    0.9448 C   0  0  0

+    0.1478   -2.0329   -1.1684 C   0  0  0

+   -0.7354    2.3349   -0.9483 C   0  0  0

+    1.0974   -2.0837   -0.1532 C   0  0  0

+    0.1898    1.4069   -1.2448 O   0  0  0

+   -0.5128    3.6255   -1.2486 O   0  0  0

+    2.1234   -2.9677   -0.2313 O   0  0  0

+    1.9564   -3.6872   -1.4547 C   0  0  0

+   13.1552    1.1978    0.7900 Na  0  3  0

+    0.3351    0.5627    0.0000 H   0  0  0

+   -1.7501   -1.6059    0.0000 H   0  0  0

+   -2.6752    2.5885    0.0000 H   0  0  0

+    1.8600   -0.7762    0.0000 H   0  0  0

+   -0.2161   -2.9408    0.0000 H   0  0  0

+    1.0036   -3.4661    0.0000 H   0  0  0

+    1.7353   -4.6400    0.0000 H   0  0  0

+    2.9092   -3.9083    0.0000 H   0  0  0

+   -0.3466    4.5894    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 13 14  1  0

+  8 10  2  0

+  3 16  1  0

+  4 17  1  0

+  5 18  1  0

+  7 19  1  0

+  8 20  1  0

+ 14 21  1  0

+ 14 22  1  0

+ 14 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5862-77-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -0.5295   -0.1048    0.0025 C   0  0  0

+    0.3916   -1.1504    0.0009 C   0  0  0

+   -0.0871    1.2069    0.0025 C   0  0  0

+   -1.8638   -0.3732   -0.0015 O   0  0  0

+    1.7502   -0.8745   -0.0007 C   0  0  0

+   -0.0541   -2.4770    0.0005 N   0  0  0

+    1.2682    1.4816    0.0008 C   0  0  0

+   -2.5385    0.8865    0.0014 C   0  0  0

+    2.1892    0.4427   -0.0008 C   0  0  0

+   -4.0509    0.6550   -0.0029 C   0  0  0

+    3.5600    0.7232   -0.0020 N   0  0  0

+   -0.7759    1.9879    0.0000 H   0  0  0

+    2.4405   -1.6541    0.0000 H   0  0  0

+   -1.0748   -2.6833    0.0000 H   0  0  0

+    0.6349   -3.2578    0.0000 H   0  0  0

+    1.5985    2.4692    0.0000 H   0  0  0

+   -1.5709    1.2712    0.0000 H   0  0  0

+   -2.8114    1.8914    0.0000 H   0  0  0

+   -4.2085    1.6843    0.0000 H   0  0  0

+   -5.0802    0.4974    0.0000 H   0  0  0

+   -3.8933   -0.3743    0.0000 H   0  0  0

+    4.2509   -0.0559    0.0000 H   0  0  0

+    3.8893    1.7111    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  8 10  1  0

+  9 11  1  0

+  7  9  2  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1591-56-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 40                          1 V2000

+   -4.0285    0.3049   -0.3967 C   0  0  0

+   -3.5324   -0.9860   -0.5452 C   0  0  0

+   -3.1566    1.3707   -0.1977 C   0  0  0

+   -5.4049    0.5326   -0.4532 N   0  0  0

+   -2.1752   -1.2140   -0.4958 C   0  0  0

+   -1.7984    1.1512   -0.1471 C   0  0  0

+   -6.2341   -0.1439    0.3661 C   0  0  0

+   -1.2954   -0.1455   -0.2960 C   0  0  0

+   -7.7264    0.0058    0.2189 C   0  0  0

+   -5.7793   -0.8731    1.2218 O   0  0  0

+    0.0509   -0.3675   -0.2460 N   0  0  0

+    0.8609    0.6194   -0.0616 N   0  0  0

+    2.2066    0.3975   -0.0115 C   0  0  0

+    3.0866    1.4663    0.1883 C   0  0  0

+    2.7093   -0.9004   -0.1542 C   0  0  0

+    4.4434    1.2384    0.2386 C   0  0  0

+    4.0670   -1.1202   -0.1027 C   0  0  0

+    4.9397   -0.0532    0.0910 C   0  0  0

+    6.3131   -0.2796    0.1421 N   0  0  0

+    6.8377   -1.6387   -0.0131 C   0  0  0

+    7.2331    0.8412    0.3510 C   0  0  0

+   -4.1877   -1.7878    0.0000 H   0  0  0

+   -3.5238    2.3389    0.0000 H   0  0  0

+   -5.6713    1.5333    0.0000 H   0  0  0

+   -1.8126   -2.1840    0.0000 H   0  0  0

+   -1.1469    1.9561    0.0000 H   0  0  0

+   -7.6230    1.0361    0.0000 H   0  0  0

+   -8.7567    0.1092    0.0000 H   0  0  0

+   -7.8298   -1.0245    0.0000 H   0  0  0

+    2.7240    2.4362    0.0000 H   0  0  0

+    2.0575   -1.7050    0.0000 H   0  0  0

+    5.0987    2.0402    0.0000 H   0  0  0

+    4.4341   -2.0885    0.0000 H   0  0  0

+    5.8716   -2.0116    0.0000 H   0  0  0

+    7.2106   -2.6048    0.0000 H   0  0  0

+    7.8038   -1.2658    0.0000 H   0  0  0

+    8.0335    0.1842    0.0000 H   0  0  0

+    7.8901    1.6416    0.0000 H   0  0  0

+    6.4327    1.4982    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  7  9  1  0

+  7 10  2  0

+  8 11  1  0

+ 11 12  2  0

+ 12 13  1  0

+ 13 14  2  0

+ 13 15  1  0

+ 14 16  1  0

+ 15 17  2  0

+ 16 18  2  0

+ 18 19  1  0

+ 19 20  1  0

+ 19 21  1  0

+  6  8  1  0

+ 17 18  1  0

+  2 22  1  0

+  3 23  1  0

+  4 24  1  0

+  5 25  1  0

+  6 26  1  0

+  9 27  1  0

+  9 28  1  0

+  9 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 21 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98911-08-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+    1.7636    1.2029    0.4433 C   0  0  0

+    0.7918    2.1523    0.4838 O   0  0  0

+    2.0652    0.5672   -0.7535 C   0  0  0

+    2.4596    0.8717    1.5968 C   0  0  0

+   -0.3988    1.4961    0.4844 C   0  0  0

+    3.0544   -0.3978   -0.7920 C   0  0  0

+    1.2005    0.9832   -2.2002 Cl  0  0  0

+    3.4473   -0.0931    1.5537 C   0  0  0

+   -1.5839    2.2096    0.3794 C   0  0  0

+   -0.4280    0.1122    0.5845 C   0  0  0

+    3.7432   -0.7296    0.3611 C   0  0  0

+   -2.7936    1.5435    0.3795 C   0  0  0

+   -1.6368   -0.5547    0.5848 C   0  0  0

+    4.9850   -1.9417    0.3103 Cl  0  0  0

+   -2.8236    0.1595    0.4849 C   0  0  0

+   -4.0506   -0.5168    0.4857 N   0  0  0

+   -4.3685   -1.3371   -0.5354 C   0  0  0

+   -4.9566   -0.3385    1.5591 O   0  0  0

+   -5.5492   -2.2659   -0.4161 C   0  0  0

+   -3.7044   -1.3276   -1.5503 O   0  0  0

+    3.0518    1.7210    0.0000 H   0  0  0

+    2.4604   -1.2459    0.0000 H   0  0  0

+    4.2923    0.5053    0.0000 H   0  0  0

+   -1.5639    3.2448    0.0000 H   0  0  0

+    0.4580   -0.4236    0.0000 H   0  0  0

+   -3.6792    2.0799    0.0000 H   0  0  0

+   -1.6563   -1.5899    0.0000 H   0  0  0

+   -5.9725   -0.1386    0.0000 H   0  0  0

+   -6.1894   -1.4521    0.0000 H   0  0  0

+   -6.3630   -2.9061    0.0000 H   0  0  0

+   -4.9090   -3.0797    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  6 11  2  0

+  9 12  1  0

+ 10 13  2  0

+ 11 14  1  0

+ 12 15  2  0

+ 15 16  1  0

+ 16 17  1  0

+ 16 18  1  0

+ 17 19  1  0

+ 17 20  2  0

+  8 11  1  0

+ 13 15  1  0

+  4 21  1  0

+  6 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+ 19 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108354-48-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.2779   -0.6285   -0.0017 C   0  0  0

+   -1.1805   -0.5448   -0.0008 C   0  0  0

+    1.0186    0.5563   -0.0012 C   0  0  0

+    1.1570   -1.6564    0.0025 N   0  0  0

+   -1.7889    0.7353    0.0005 C   0  0  0

+   -1.9401   -1.6391   -0.0017 N   0  0  0

+    0.3717    1.7946    0.0001 C   0  0  0

+    2.3496    0.1764   -0.0018 N   0  0  0

+    2.3815   -1.1868   -0.0003 C   0  0  0

+   -0.9820    1.8888    0.0014 C   0  0  0

+   -3.1228    0.8276    0.0013 N   0  0  0

+   -3.2508   -1.5233   -0.0013 C   0  0  0

+    1.1968    3.0556    0.0006 C   0  0  0

+    3.5087    1.0724   -0.0015 C   0  0  0

+    3.5274   -1.9550    0.0025 N   0  0  0

+   -3.8524   -0.2659    0.0009 C   0  0  0

+   -1.4286    2.8241    0.0000 H   0  0  0

+   -3.8414   -2.3750    0.0000 H   0  0  0

+    2.0640    2.4881    0.0000 H   0  0  0

+    1.7643    3.9228    0.0000 H   0  0  0

+    0.3296    3.6231    0.0000 H   0  0  0

+    4.1425    0.2524    0.0000 H   0  0  0

+    4.3287    1.7062    0.0000 H   0  0  0

+    2.8749    1.8924    0.0000 H   0  0  0

+    3.4580   -2.9891    0.0000 H   0  0  0

+    4.4576   -1.4980    0.0000 H   0  0  0

+   -4.8862   -0.1923    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 11 16  2  0

+  7 10  2  0

+  8  9  1  0

+ 12 16  1  0

+ 10 17  1  0

+ 12 18  1  0

+ 13 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+145-39-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 37                          1 V2000

+    0.0000   -0.4193    0.0085 C   0  0  0

+   -1.1971    0.2723   -0.0077 C   0  0  0

+    1.1972    0.2711   -0.0086 C   0  0  0

+   -0.0006   -1.9257    0.0512 C   0  0  0

+   -1.1966    1.6540   -0.0410 C   0  0  0

+   -2.4792   -0.4671    0.0102 N   0  3  0

+    1.1977    1.6533   -0.0419 C   0  0  0

+    2.4788   -0.4692    0.0091 N   0  3  0

+    0.0031   -2.4763   -1.3763 C   0  0  0

+    1.2465   -2.4154    0.7899 C   0  0  0

+   -1.2520   -2.4147    0.7831 C   0  0  0

+    0.0010    2.3446   -0.0576 C   0  0  0

+   -2.5014    2.4078   -0.0586 C   0  0  0

+   -3.1499   -0.4988    1.0264 O   0  0  0

+   -2.8637   -1.0437   -0.9914 O   0  5  0

+    2.5031    2.4061   -0.0607 C   0  0  0

+    2.8549   -1.0596   -0.9876 O   0  0  0

+    3.1572   -0.4882    1.0205 O   0  5  0

+    0.0016    3.8512   -0.0934 C   0  0  0

+   -1.0334   -2.4833    0.0000 H   0  0  0

+    0.0101   -3.5128    0.0000 H   0  0  0

+    1.0396   -2.4693    0.0000 H   0  0  0

+    0.8677   -3.3802    0.0000 H   0  0  0

+    2.2113   -2.7942    0.0000 H   0  0  0

+    1.6253   -1.4506    0.0000 H   0  0  0

+   -1.6293   -1.4493    0.0000 H   0  0  0

+   -2.2174   -2.7920    0.0000 H   0  0  0

+   -0.8747   -3.3801    0.0000 H   0  0  0

+   -1.9829    3.3053    0.0000 H   0  0  0

+   -3.3989    2.9263    0.0000 H   0  0  0

+   -3.0199    1.5103    0.0000 H   0  0  0

+    3.0209    1.5082    0.0000 H   0  0  0

+    3.4010    2.9239    0.0000 H   0  0  0

+    1.9853    3.3040    0.0000 H   0  0  0

+    1.0381    3.8508    0.0000 H   0  0  0

+    0.0020    4.8877    0.0000 H   0  0  0

+   -1.0349    3.8516    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  2  0

+  6 15  1  0

+  7 16  1  0

+  8 17  2  0

+  8 18  1  0

+ 12 19  1  0

+  7 12  2  0

+  9 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 13 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 19 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+464-10-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  6                          1 V2000

+    0.0000    0.0000   -0.2358 C   0  0  0

+    0.0000    0.0000   -1.7008 N   0  3  0

+   -0.9268    1.6052    0.4196 Br  0  0  0

+   -0.9268   -1.6052    0.4196 Br  0  0  0

+    1.8536    0.0000    0.4195 Br  0  0  0

+   -1.0549    0.0000   -2.3097 O   0  0  0

+    1.0548    0.0000   -2.3098 O   0  5  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+33372-39-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 43                          1 V2000

+    1.9197    0.4041   -0.0019 C   0  0  0

+    2.3037   -0.9593    0.0703 C   0  0  0

+    2.8683    1.4030   -0.0626 N   0  0  0

+    0.6283    0.6937   -0.0151 N   0  0  0

+    1.2860   -1.9429    0.1302 C   0  0  0

+    3.6463   -1.3506    0.0833 C   0  0  0

+    2.5924    2.1735   -1.2825 C   0  0  0

+    2.6094    2.3004    1.0712 C   0  0  0

+   -0.2991   -0.2642    0.0377 C   0  0  0

+    0.0054   -1.5492    0.1163 N   0  0  0

+    1.6438   -3.2969    0.2015 C   0  0  0

+    3.9599   -2.6767    0.1534 C   0  0  0

+    3.6329    1.8285   -2.3498 C   0  0  0

+    3.3673    1.7989    2.3020 C   0  0  0

+   -1.7211    0.1260    0.0198 C   0  0  0

+    2.9619   -3.6451    0.2123 C   0  0  0

+    3.4495    0.4764   -2.7743 O   0  0  0

+    4.7734    1.9190    2.0773 O   0  0  0

+   -3.1733   -0.9111    0.0779 S   0  0  0

+   -2.2723    1.3803   -0.0397 C   0  0  0

+   -4.4066    0.3781    0.0129 C   0  0  0

+   -3.6421    1.5010   -0.0440 C   0  0  0

+   -5.8819    0.2561    0.0229 N   0  3  0

+   -6.5761    1.2556   -0.0281 O   0  0  0

+   -6.4017   -0.8439    0.0821 O   0  5  0

+    4.3883   -0.6458    0.0000 H   0  0  0

+    2.6934    3.1919    0.0000 H   0  0  0

+    1.5767    2.0484    0.0000 H   0  0  0

+    2.9080    3.2792    0.0000 H   0  0  0

+    1.5861    2.3082    0.0000 H   0  0  0

+    0.9202   -4.0206    0.0000 H   0  0  0

+    4.9422   -2.9636    0.0000 H   0  0  0

+    4.6365    1.6286    0.0000 H   0  0  0

+    3.8944    2.8179    0.0000 H   0  0  0

+    2.5754    1.1507    0.0000 H   0  0  0

+    3.7522    0.8507    0.0000 H   0  0  0

+    3.2211   -4.6351    0.0000 H   0  0  0

+    3.3120   -0.5377    0.0000 H   0  0  0

+    5.7930    2.0061    0.0000 H   0  0  0

+   -1.6758    2.2118    0.0000 H   0  0  0

+   -4.0804    2.4258    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 11 16  2  0

+ 13 17  1  0

+ 14 18  1  0

+ 15 19  1  0

+ 15 20  2  0

+ 19 21  1  0

+ 20 22  1  0

+ 21 23  1  0

+ 23 24  2  0

+ 23 25  1  0

+  9 10  2  0

+ 12 16  1  0

+ 21 22  2  0

+  6 26  1  0

+  7 27  1  0

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+ 14 36  1  0

+ 16 37  1  0

+ 17 38  1  0

+ 18 39  1  0

+ 20 40  1  0

+ 22 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109883-99-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+   -0.4024    1.0135    0.0000 C   0  0  1

+   -1.7364    0.2348    0.0000 C   0  0  2

+    0.9316    0.2348    0.0000 C   0  0  1

+   -0.4024   -0.5291    0.0000 C   0  0  0

+   -0.7415    2.5413    0.0000 C   0  0  0

+   -1.7364   -1.3079    0.0000 C   0  0  0

+   -2.8879    1.3042    0.0000 C   0  0  1

+    0.9316   -1.3079    0.0000 C   0  0  1

+    2.4295    0.6968    0.0000 C   0  0  0

+   -2.2395    2.6755    0.0000 O   0  0  0

+    0.2199    3.7039    0.0000 O   0  0  0

+   -0.4024   -2.0830    0.0000 C   0  0  0

+   -3.0630   -2.0830    0.0000 C   0  0  0

+   -4.3970    1.0583    0.0000 O   0  0  0

+    2.4295   -1.7663    0.0000 C   0  0  0

+    0.7005   -2.7798    0.0000 O   0  0  0

+    3.2791   -0.5291    0.0000 C   0  0  0

+   -3.0630   -3.6033    0.0000 O   0  0  0

+    4.5908   -1.3079    0.0000 C   0  0  0

+    4.5908    0.2348    0.0000 C   0  0  0

+    1.0634    1.3802    0.0000 H   0  0  0

+   -0.7942   -1.6134    0.0000 H   0  0  0

+    0.7332   -0.7280    0.0000 H   0  0  0

+   -3.2214    0.2006    0.0000 H   0  0  0

+    3.4392    1.2533    0.0000 H   0  0  0

+    1.9790    1.7581    0.0000 H   0  0  0

+   -0.4024   -3.2359    0.0000 H   0  0  0

+   -4.0630   -1.5091    0.0000 H   0  0  0

+   -5.5349    0.8729    0.0000 H   0  0  0

+    1.9820   -2.8289    0.0000 H   0  0  0

+    3.4412   -2.3192    0.0000 H   0  0  0

+    0.5217   -3.9188    0.0000 H   0  0  0

+    4.0022   -2.2993    0.0000 H   0  0  0

+    5.5822   -1.8965    0.0000 H   0  0  0

+    5.1794   -0.3165    0.0000 H   0  0  0

+    5.1710   -0.7615    0.0000 H   0  0  0

+    5.5871    0.8150    0.0000 H   0  0  0

+    4.0106    1.2311    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  6

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  5 10  1  0

+  5 11  2  0

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+  8 15  1  0

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+ 13 18  2  0

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+ 17 20  1  0

+  2  4  1  1

+  7 10  1  0

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+  4 22  1  0

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+ 15 31  1  0

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+ 19 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 20 37  1  0

+ 20 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+123-66-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    0.2247   -0.6659    0.0000 C   0  0  0

+   -1.0506    0.1369    0.0000 C   0  0  0

+    1.4248    0.2832    0.0000 C   0  0  0

+   -2.2379   -0.4893    0.0000 O   0  0  0

+   -1.0044    1.3443    0.0000 O   0  0  0

+    2.7196   -0.5319    0.0000 C   0  0  0

+   -3.4666    0.2843    0.0000 C   0  0  0

+    3.9197    0.4171    0.0000 C   0  0  0

+   -4.6667   -0.6648    0.0000 C   0  0  0

+    5.2145   -0.3980    0.0000 C   0  0  0

+   -0.4925   -1.5617    0.0000 H   0  0  0

+    1.0337   -1.4797    0.0000 H   0  0  0

+    2.1420    1.1790    0.0000 H   0  0  0

+    0.6158    1.0970    0.0000 H   0  0  0

+    2.0024   -1.4277    0.0000 H   0  0  0

+    3.5285   -1.3457    0.0000 H   0  0  0

+   -2.7494    1.1800    0.0000 H   0  0  0

+   -4.2755    1.0981    0.0000 H   0  0  0

+    4.6369    1.3129    0.0000 H   0  0  0

+    3.1108    1.2309    0.0000 H   0  0  0

+   -5.3785    0.2352    0.0000 H   0  0  0

+   -5.5667   -1.3766    0.0000 H   0  0  0

+   -3.9549   -1.5648    0.0000 H   0  0  0

+    4.6032   -1.3691    0.0000 H   0  0  0

+    6.1856   -1.0093    0.0000 H   0  0  0

+    5.8258    0.5731    0.0000 H   0  0  0

+  1  2  1  0

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+  2  5  2  0

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+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16582-03-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    1.2951    0.4222    0.0033 C   0  0  0

+    0.9270   -0.9981   -0.0003 C   0  0  0

+    2.6710    0.7679    0.0025 C   0  0  0

+    0.3534    1.3572    0.0017 N   0  0  0

+   -0.3535   -1.3571   -0.0002 N   0  0  0

+    1.9539   -1.9648   -0.0044 C   0  0  0

+    3.6109   -0.2220   -0.0016 C   0  0  0

+    3.0592    2.1048    0.0054 N   0  0  0

+   -0.9268    0.9983   -0.0032 C   0  0  0

+   -1.2950   -0.4223    0.0033 C   0  0  0

+    3.2535   -1.5683   -0.0050 C   0  0  0

+   -1.9540    1.9649   -0.0054 C   0  0  0

+   -2.6710   -0.7680    0.0041 C   0  0  0

+   -3.2535    1.5682   -0.0109 C   0  0  0

+   -3.6109    0.2219    0.0081 C   0  0  0

+   -3.0592   -2.1049    0.0012 N   0  0  0

+    1.7163   -2.9815    0.0000 H   0  0  0

+    4.6225    0.0363    0.0000 H   0  0  0

+    4.0731    2.3540    0.0000 H   0  0  0

+    2.3364    2.8583    0.0000 H   0  0  0

+    4.0052   -2.2929    0.0000 H   0  0  0

+   -1.7166    2.9816    0.0000 H   0  0  0

+   -4.0052    2.2928    0.0000 H   0  0  0

+   -4.6225   -0.0364    0.0000 H   0  0  0

+   -4.0731   -2.3541    0.0000 H   0  0  0

+   -2.3364   -2.8584    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  7  2  0

+  3  8  1  0

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+ 11 21  1  0

+ 12 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+134109-03-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+   -0.1413   -0.4300   -0.1354 C   0  0  0

+   -1.6005   -0.4959   -0.2053 C   0  0  0

+    0.4846    0.8919   -0.0188 C   0  0  0

+    0.6397   -1.5771   -0.1715 C   0  0  0

+   -2.3321    0.6790   -0.1582 C   0  0  0

+   -2.3000   -1.7859   -0.3237 C   0  0  0

+    1.8732    1.0042    0.0498 C   0  0  0

+   -0.3448    2.0320    0.0221 C   0  0  0

+    2.0293   -1.4670   -0.1024 C   0  0  0

+   -1.6950    1.9108   -0.0460 C   0  0  0

+   -3.8366    0.6062   -0.2321 C   0  0  2

+   -3.5879   -1.8630   -0.0052 C   0  0  0

+    2.6594   -0.1480    0.0076 C   0  0  0

+    2.6181    2.5664    0.1861 Cl  0  0  0

+    2.8530   -2.6119   -0.1360 C   0  0  0

+   -4.3316   -0.6497    0.4817 C   0  0  1

+   -4.2450    0.5684   -1.6009 O   0  0  0

+    4.0669   -0.0726    0.0745 C   0  0  0

+    4.2015   -2.4690   -0.0676 C   0  0  0

+   -4.1374   -0.5051    1.8900 O   0  0  0

+    4.8016   -1.2136    0.0320 C   0  0  0

+    0.1879   -2.5196    0.0000 H   0  0  0

+   -1.7388   -2.6676    0.0000 H   0  0  0

+    0.0873    2.9837    0.0000 H   0  0  0

+   -2.2778    2.7784    0.0000 H   0  0  0

+   -3.9100    1.6488    0.0000 H   0  0  0

+   -4.0710   -2.7898    0.0000 H   0  0  0

+    2.4261   -3.5659    0.0000 H   0  0  0

+   -5.3728   -0.7407    0.0000 H   0  0  0

+   -5.2857    0.4721    0.0000 H   0  0  0

+    4.5427    0.8580    0.0000 H   0  0  0

+    4.8047   -3.3225    0.0000 H   0  0  0

+   -3.2991    0.1191    0.0000 H   0  0  0

+    5.8447   -1.1477    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  3  7  2  0

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+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+60768-66-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+   -0.8091    0.6649   -0.0025 C   0  0  0

+   -1.2097   -0.6920   -0.0011 C   0  0  0

+    0.5809    0.9196   -0.0019 C   0  0  0

+   -1.9324    1.5824    0.0014 C   0  0  0

+   -0.2944   -1.7224    0.0014 C   0  0  0

+   -2.9782   -0.5781   -0.0024 S   0  0  0

+    1.4681   -0.1112   -0.0001 C   0  0  0

+   -3.1457    1.1220    0.0057 N   0  0  0

+    1.0452   -1.4347    0.0026 C   0  0  0

+    2.9186    0.1838    0.0000 N   0  3  0

+    3.7256   -0.7284    0.0016 O   0  0  0

+    3.3051    1.3389   -0.0016 O   0  5  0

+    0.9279    1.9022    0.0000 H   0  0  0

+   -1.7652    2.6110    0.0000 H   0  0  0

+   -0.6187   -2.7127    0.0000 H   0  0  0

+    1.7452   -2.2067    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+ 10 11  2  0

+ 10 12  1  0

+  6  8  1  0

+  7  9  2  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57404-88-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+   -0.8107   -0.2008    0.0504 C   0  0  0

+   -2.1967    0.0319   -0.0029 C   0  0  0

+    0.0767    0.8913    0.1642 C   0  0  0

+   -0.3191   -1.5248   -0.0164 C   0  0  0

+   -2.6874    1.3554    0.0557 C   0  0  0

+   -3.0865   -1.0601   -0.1150 C   0  0  0

+    1.4596    0.6340    0.2182 C   0  0  0

+   -0.4398    2.2045    0.2203 C   0  0  0

+    1.0624   -1.7426    0.0372 C   0  0  0

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+   -2.5672   -2.3760   -0.1742 C   0  0  0

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+    2.4259    1.7399    0.3414 C   0  0  0

+   -4.9290    0.4906   -0.1066 C   0  0  0

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+    3.6969    1.5394    0.0111 C   0  0  0

+    4.1606    0.2014   -0.4945 C   0  0  2

+    3.8362   -0.9901    1.5800 O   0  0  0

+    3.9254    0.1163   -1.9015 O   0  0  0

+    0.2230    3.0208    0.0000 H   0  0  0

+    1.4369   -2.7251    0.0000 H   0  0  0

+   -0.8726   -3.5865    0.0000 H   0  0  0

+   -2.1335    3.4186    0.0000 H   0  0  0

+   -4.4509    2.5450    0.0000 H   0  0  0

+   -3.2285   -3.1935    0.0000 H   0  0  0

+   -5.1396   -1.6102    0.0000 H   0  0  0

+    2.0672    2.7283    0.0000 H   0  0  0

+   -5.9663    0.6625    0.0000 H   0  0  0

+    3.2549   -1.9673    0.0000 H   0  0  0

+    4.3717    2.3458    0.0000 H   0  0  0

+    5.2040    0.0714    0.0000 H   0  0  0

+    4.8765   -1.1433    0.0000 H   0  0  0

+    2.9366   -0.2415    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96-54-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.6950    0.0000    0.0018 N   0  0  0

+    0.0994   -1.1081    0.0008 C   0  0  0

+    0.0994    1.1081    0.0008 C   0  0  0

+   -2.1600    0.0000   -0.0018 C   0  0  0

+    1.3860   -0.7045   -0.0009 C   0  0  0

+    1.3860    0.7045   -0.0009 C   0  0  0

+   -0.2246   -2.0780    0.0000 H   0  0  0

+   -0.2246    2.0780    0.0000 H   0  0  0

+   -2.1600    1.0226    0.0000 H   0  0  0

+   -3.1826    0.0000    0.0000 H   0  0  0

+   -2.1600   -1.0226    0.0000 H   0  0  0

+    2.2102   -1.3098    0.0000 H   0  0  0

+    2.2102    1.3098    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  3  6  2  0

+  5  6  1  0

+  2  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+159092-69-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.4920    0.1201    0.0009 C   0  0  0

+   -0.9379    0.4428    0.0008 C   0  0  0

+    1.4270    1.1801    0.0001 C   0  0  0

+    0.9435   -1.2006   -0.0040 C   0  0  0

+   -1.3269    1.8013    0.0000 C   0  0  0

+   -1.9130   -0.5563    0.0011 C   0  0  0

+    2.7969    0.8829    0.0001 C   0  0  0

+    0.9732    2.5197   -0.0002 C   0  0  0

+    2.2852   -1.4574   -0.0043 C   0  0  0

+   -0.3419    2.8163   -0.0012 C   0  0  0

+   -2.6920    2.1213   -0.0001 C   0  0  0

+   -3.2347   -0.2121    0.0005 C   0  0  0

+    3.2076   -0.4182    0.0009 C   0  0  0

+   -3.6214    1.1229    0.0006 C   0  0  0

+   -4.2670   -1.2730    0.0003 N   0  3  0

+    4.6552   -0.7269    0.0010 N   0  3  0

+   -5.4477   -0.9738   -0.0002 O   0  0  0

+   -3.9358   -2.4451    0.0007 O   0  5  0

+    5.0309   -1.8855    0.0017 O   0  0  0

+    5.4708    0.1778    0.0003 O   0  5  0

+    0.2584   -1.9892    0.0000 H   0  0  0

+   -1.6330   -1.5627    0.0000 H   0  0  0

+    3.5008    1.6548    0.0000 H   0  0  0

+    1.6721    3.2960    0.0000 H   0  0  0

+    2.6216   -2.4464    0.0000 H   0  0  0

+   -0.6399    3.8175    0.0000 H   0  0  0

+   -2.9962    3.1206    0.0000 H   0  0  0

+   -4.6376    1.3649    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+ 11 14  2  0

+ 12 15  1  0

+ 13 16  1  0

+ 15 17  2  0

+ 15 18  1  0

+ 16 19  2  0

+ 16 20  1  0

+  8 10  2  0

+  9 13  2  0

+ 12 14  1  0

+  4 21  1  0

+  6 22  1  0

+  7 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+70021-99-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+    0.5775   -0.6557   -0.0039 C   0  0  0

+   -0.8196   -0.8198   -0.0113 C   0  0  0

+    1.1275    0.6485    0.0254 C   0  0  0

+    1.4170   -1.7932   -0.0317 C   0  0  0

+   -1.6642    0.3121    0.0099 C   0  0  0

+   -1.3763   -2.1206   -0.0407 C   0  0  0

+    2.5945    0.8103    0.0330 C   0  0  0

+    0.2837    1.7540    0.0471 C   0  0  0

+    2.8695   -1.6217   -0.0234 C   0  0  0

+    0.8484   -3.0715   -0.0663 C   0  0  0

+   -3.0630    0.1357    0.0018 C   0  0  0

+   -1.0943    1.5960    0.0385 C   0  0  0

+   -0.5331   -3.2339   -0.0616 C   0  0  0

+   -2.8325   -2.2615   -0.0478 C   0  0  0

+    3.4285   -0.3357    0.0110 C   0  0  0

+    3.1644    2.0751    0.0611 C   0  0  0

+   -3.6212   -1.1325   -0.0273 C   0  0  0

+   -3.9488    1.3228    0.0242 N   0  3  0

+    4.8285   -0.1703    0.0181 C   0  0  0

+    4.5475    2.2142    0.0675 C   0  0  0

+   -4.8915    1.3648    0.7942 O   0  0  0

+   -3.6994    2.4088   -0.8497 O   0  5  0

+    5.3686    1.0998    0.0462 C   0  0  0

+    0.6955    2.7217    0.0000 H   0  0  0

+    3.4968   -2.4658    0.0000 H   0  0  0

+    1.4719   -3.9184    0.0000 H   0  0  0

+   -1.7169    2.4435    0.0000 H   0  0  0

+   -0.9453   -4.2014    0.0000 H   0  0  0

+   -3.2731   -3.2164    0.0000 H   0  0  0

+    2.5501    2.9287    0.0000 H   0  0  0

+   -4.6679   -1.2350    0.0000 H   0  0  0

+    5.4592   -1.0119    0.0000 H   0  0  0

+    4.9742    3.1754    0.0000 H   0  0  0

+    6.4132    1.2220    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  2  0

+  7 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 15 19  1  0

+ 16 20  2  0

+ 18 21  2  0

+ 18 22  1  0

+ 19 23  2  0

+  8 12  2  0

+  9 15  1  0

+ 10 13  2  0

+ 14 17  2  0

+ 20 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 23 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+532-28-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.1492   -0.0908    0.3108 C   0  0  0

+   -1.3047   -0.2482    0.6745 C   0  0  0

+    0.9153    0.8800    0.9290 C   0  0  0

+    0.7183   -0.9207   -0.6367 C   0  0  0

+   -2.1245    0.6063   -0.2000 C   0  0  0

+   -1.6927   -1.6132    0.5062 O   0  0  0

+    2.2488    1.0243    0.5955 C   0  0  0

+    2.0522   -0.7763   -0.9704 C   0  0  0

+   -2.7571    1.2657   -0.8749 N   0  0  0

+    2.8166    0.1980   -0.3565 C   0  0  0

+   -0.9872    0.6239    0.0000 H   0  0  0

+    0.4661    1.6922    0.0000 H   0  0  0

+    0.3306   -1.7640    0.0000 H   0  0  0

+   -1.9465   -2.5060    0.0000 H   0  0  0

+    2.6361    1.8678    0.0000 H   0  0  0

+    2.5026   -1.5878    0.0000 H   0  0  0

+    3.7443    0.1687    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  3  0

+  7 10  1  0

+  8 10  2  0

+  2 11  1  0

+  3 12  1  0

+  4 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+14191-22-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.4944   -0.5870   -0.0007 C   0  0  0

+   -1.9655   -0.4874   -0.0006 C   0  0  0

+   -0.0066    0.7281    0.0003 C   0  0  0

+    0.3939   -1.6600    0.0034 C   0  0  0

+   -2.2716    0.8814    0.0005 C   0  0  0

+   -2.9902   -1.4310   -0.0014 C   0  0  0

+   -1.0857    1.5938    0.0010 N   0  0  0

+    1.3681    0.9453    0.0004 C   0  0  0

+    1.7518   -1.4249    0.0019 C   0  0  0

+   -3.6045    1.2818    0.0004 C   0  0  0

+   -4.3040   -1.0150   -0.0010 C   0  0  0

+    2.2356   -0.1255   -0.0004 C   0  0  0

+   -4.6084    0.3378   -0.0007 C   0  0  0

+    3.6964    0.1136   -0.0008 N   0  3  0

+    4.4678   -0.8290   -0.0015 O   0  0  0

+    4.1271    1.2529   -0.0003 O   0  5  0

+    0.0335   -2.6355    0.0000 H   0  0  0

+   -2.7645   -2.4461    0.0000 H   0  0  0

+   -1.0155    2.6314    0.0000 H   0  0  0

+    1.7409    1.9161    0.0000 H   0  0  0

+    2.4161   -2.2250    0.0000 H   0  0  0

+   -3.8430    2.2940    0.0000 H   0  0  0

+   -5.0700   -1.7183    0.0000 H   0  0  0

+   -5.6027    0.6425    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+ 10 13  2  0

+ 12 14  1  0

+ 14 15  2  0

+ 14 16  1  0

+  5  7  1  0

+  9 12  1  0

+ 11 13  1  0

+  4 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+122547-49-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -1.6313    1.0882    0.5912 N   0  0  0

+   -2.4057   -0.0480    1.1234 C   0  0  1

+   -0.3858    0.7456    0.0710 C   0  0  0

+   -2.6454    1.3706   -0.2581 C   0  0  0

+   -3.4722    0.1520    0.0524 C   0  0  2

+   -1.3185   -1.4560    0.6912 S   0  0  0

+    0.0006   -0.5703   -0.0007 C   0  0  0

+    0.4742    1.7444   -0.3792 C   0  0  0

+   -2.8280    2.2985   -1.0178 O   0  0  0

+   -4.8678    0.4579    0.5997 C   0  0  1

+    1.2874   -1.1221   -0.5582 C   0  0  1

+    1.7234    1.4316   -0.7678 O   0  0  0

+    0.0554    3.0220   -0.4254 O   0  0  0

+   -5.8442    0.6368   -0.5645 C   0  0  0

+   -5.3036   -0.6244    1.4249 O   0  0  0

+    2.0387   -1.8894    0.5470 C   0  0  0

+    0.9920   -2.0615   -1.6053 O   0  0  0

+    2.1748   -3.3260   -0.0138 C   0  0  0

+    1.9940   -3.0986   -1.5363 C   0  0  0

+   12.9224    1.1477    0.7566 Na  0  3  0

+   -2.9218   -0.8911    0.0000 H   0  0  0

+   -3.6691   -0.8167    0.0000 H   0  0  0

+   -4.6729    1.4270    0.0000 H   0  0  0

+    1.8460   -0.3065    0.0000 H   0  0  0

+   -5.6660    1.6091    0.0000 H   0  0  0

+   -6.8165    0.8150    0.0000 H   0  0  0

+   -6.0224   -0.3355    0.0000 H   0  0  0

+   -5.6728   -1.5414    0.0000 H   0  0  0

+    3.0071   -2.0881    0.0000 H   0  0  0

+    2.5119   -1.0215    0.0000 H   0  0  0

+    1.6431   -4.1594    0.0000 H   0  0  0

+    3.1358   -3.5578    0.0000 H   0  0  0

+    2.9665   -2.9213    0.0000 H   0  0  0

+    2.2967   -2.1575    0.0000 H   0  0  0

+   -0.2525    3.9613    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+ 11  7  1  0

+  8 12  2  0

+  8 13  1  0

+ 10 14  1  0

+ 10 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+ 16 18  1  0

+ 17 19  1  0

+  4  5  1  0

+  6  7  1  0

+ 18 19  1  0

+  2 21  1  0

+  5 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 13 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99-30-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -1.3724   -0.0001    0.0038 C   0  0  0

+   -0.6829   -1.1984    0.0031 C   0  0  0

+   -0.6826    1.1986    0.0027 C   0  0  0

+   -2.8527   -0.0001   -0.0003 N   0  3  0

+    0.6996   -1.2024    0.0012 C   0  0  0

+    0.6994    1.2025    0.0009 C   0  0  0

+   -3.4617    1.0547    0.0004 O   0  0  0

+   -3.4617   -1.0549   -0.0044 O   0  5  0

+    1.3960   -0.0001    0.0001 C   0  0  0

+    1.5644   -2.7076   -0.0004 Cl  0  0  0

+    1.5642    2.7078   -0.0011 Cl  0  0  0

+    2.7942   -0.0001   -0.0014 N   0  0  0

+   -1.2047   -2.0976    0.0000 H   0  0  0

+   -1.2043    2.0979    0.0000 H   0  0  0

+    3.3140   -0.9005    0.0000 H   0  0  0

+    3.3140    0.9003    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  6 11  1  0

+  9 12  1  0

+  6  9  1  0

+  2 13  1  0

+  3 14  1  0

+ 12 15  1  0

+ 12 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+80-46-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+    1.7051   -0.2827    0.0000 C   0  0  0

+    0.2051   -0.1374   -0.0008 C   0  0  0

+    2.3517    1.1040   -0.0026 C   0  0  0

+    2.1428   -1.0472    1.2509 C   0  0  0

+    2.1436   -1.0522   -1.2476 C   0  0  0

+   -0.5972   -1.2633    0.0012 C   0  0  0

+   -0.3665    1.1218    0.0022 C   0  0  0

+    3.8746    0.9565   -0.0018 C   0  0  0

+   -1.9727   -1.1328    0.0009 C   0  0  0

+   -1.7410    1.2576    0.0019 C   0  0  0

+   -2.5484    0.1292   -0.0014 C   0  0  0

+   -3.9011    0.2601   -0.0021 O   0  0  0

+    2.5677    2.1183    0.0000 H   0  0  0

+    1.3683    1.4332    0.0000 H   0  0  0

+    1.2428   -1.5625    0.0000 H   0  0  0

+    2.6581   -1.9472    0.0000 H   0  0  0

+    3.0428   -0.5319    0.0000 H   0  0  0

+    1.2426   -1.5656    0.0000 H   0  0  0

+    2.6570   -1.9532    0.0000 H   0  0  0

+    3.0446   -0.5388    0.0000 H   0  0  0

+   -0.1663   -2.2065    0.0000 H   0  0  0

+    0.2374    1.9649    0.0000 H   0  0  0

+    3.7746   -0.0757    0.0000 H   0  0  0

+    4.9068    0.8565    0.0000 H   0  0  0

+    3.9746    1.9887    0.0000 H   0  0  0

+   -2.5741   -1.9776    0.0000 H   0  0  0

+   -2.1692    2.2021    0.0000 H   0  0  0

+   -4.9333    0.3600    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  1  0

+  6  9  1  0

+  7 10  2  0

+  9 11  2  0

+ 11 12  1  0

+ 10 11  1  0

+  3 13  1  0

+  3 14  1  0

+  4 15  1  0

+  4 16  1  0

+  4 17  1  0

+  5 18  1  0

+  5 19  1  0

+  5 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+  8 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 12 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-70-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    0.6097   -0.2950   -0.4122 C   0  0  1

+   -0.5612    0.3448    0.3364 C   0  0  1

+    1.9278    0.2519    0.1396 C   0  0  1

+    0.5708   -1.7125   -0.2350 O   0  0  0

+   -1.8714   -0.0035   -0.3728 C   0  0  2

+   -0.5982   -0.1513    1.6760 O   0  0  0

+    3.0987   -0.3880   -0.6090 C   0  0  0

+    1.9667    1.6693   -0.0376 O   0  0  0

+   -2.9464    1.0146    0.0129 C   0  0  0

+   -2.2919   -1.3118    0.0191 O   0  0  0

+    4.3297    0.1228   -0.0936 O   0  0  0

+   -4.1701    0.6892   -0.6495 O   0  0  0

+    0.6640    0.7203    0.0000 H   0  0  0

+   -0.4393    1.3543    0.0000 H   0  0  0

+    1.8735   -0.7634    0.0000 H   0  0  0

+    0.5429   -2.7289    0.0000 H   0  0  0

+   -1.1711   -0.7406    0.0000 H   0  0  0

+   -0.6738   -1.1653    0.0000 H   0  0  0

+    2.4237   -1.1484    0.0000 H   0  0  0

+    3.6887   -1.2161    0.0000 H   0  0  0

+    1.9946    2.6857    0.0000 H   0  0  0

+   -2.1238    1.6123    0.0000 H   0  0  0

+   -3.3833    1.9327    0.0000 H   0  0  0

+   -2.6030   -2.2798    0.0000 H   0  0  0

+    5.2688    0.5125    0.0000 H   0  0  0

+   -5.1527    0.4279    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  7 11  1  0

+  9 12  1  0

+  1 13  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108-44-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.0239   -1.0109    0.0000 C   0  0  0

+   -1.2300   -0.3378    0.0002 C   0  0  0

+    1.1677   -0.2974   -0.0002 C   0  0  0

+   -1.2521    1.0446    0.0001 C   0  0  0

+   -2.5235   -1.1112   -0.0001 C   0  0  0

+    1.1420    1.0917   -0.0002 C   0  0  0

+    2.3892   -0.9748    0.0002 N   0  0  0

+   -0.0673    1.7582    0.0000 C   0  0  0

+   -0.0081   -2.0503    0.0000 H   0  0  0

+   -2.1612    1.5487    0.0000 H   0  0  0

+   -3.0569   -0.2190    0.0000 H   0  0  0

+   -3.4157   -1.6446    0.0000 H   0  0  0

+   -1.9901   -2.0034    0.0000 H   0  0  0

+    2.0321    1.6286    0.0000 H   0  0  0

+    2.4071   -2.0141    0.0000 H   0  0  0

+    3.2803   -0.4396    0.0000 H   0  0  0

+   -0.0872    2.7975    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  2  0

+  2  5  1  0

+  3  6  1  0

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+  1  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2257-09-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    1.6128   -0.2253    0.3871 C   0  0  0

+    0.2463   -0.6799    0.8310 C   0  0  0

+    1.9527    1.1126    0.4575 C   0  0  0

+    2.5284   -1.1472   -0.0852 C   0  0  0

+   -0.7167   -0.6361   -0.3572 C   0  0  0

+    3.2063    1.5296    0.0502 C   0  0  0

+    3.7817   -0.7303   -0.4923 C   0  0  0

+   -2.0451   -1.0780    0.0743 N   0  0  0

+    4.1197    0.6088   -0.4273 C   0  0  0

+   -3.0242   -0.3079   -0.0292 C   0  0  0

+   -4.2411    0.6493   -0.1578 S   0  0  0

+   -0.1819   -1.5735    0.0000 H   0  0  0

+    0.9016   -1.4232    0.0000 H   0  0  0

+    1.2272    1.7874    0.0000 H   0  0  0

+    2.2988   -2.1111    0.0000 H   0  0  0

+   -0.2885    0.2575    0.0000 H   0  0  0

+   -1.3719    0.1072    0.0000 H   0  0  0

+    3.4362    2.4934    0.0000 H   0  0  0

+    4.5077   -1.4046    0.0000 H   0  0  0

+    5.0754    0.8703    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

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+  7  9  1  0

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+  2 13  1  0

+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104-88-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.5227   -0.2737    0.0024 C   0  0  0

+   -0.7055   -1.4090    0.0014 C   0  0  0

+   -0.9410    0.9988    0.0023 C   0  0  0

+   -2.9866   -0.4170   -0.0026 C   0  0  0

+    0.6655   -1.2670    0.0003 C   0  0  0

+    0.4311    1.1254    0.0013 C   0  0  0

+   -3.6924    0.5691   -0.0017 O   0  0  0

+    1.2345   -0.0038    0.0003 C   0  0  0

+    2.9623    0.1654   -0.0011 Cl  0  0  0

+   -1.1311   -2.3573    0.0000 H   0  0  0

+   -1.5424    1.8465    0.0000 H   0  0  0

+   -3.4161   -1.3635    0.0000 H   0  0  0

+    1.2740   -2.1097    0.0000 H   0  0  0

+    0.8646    2.0701    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  8  9  1  0

+  6  8  1  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+344-07-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -1.6756   -0.0002    0.0015 C   0  0  0

+   -0.9826   -1.1999    0.0010 C   0  0  0

+   -0.9825    1.2000    0.0012 C   0  0  0

+   -3.0266   -0.0002   -0.0035 F   0  0  0

+    0.4034   -1.1995    0.0003 C   0  0  0

+   -1.6578   -2.3701    0.0008 F   0  0  0

+    0.4031    1.1996    0.0005 C   0  0  0

+   -1.6578    2.3701    0.0012 F   0  0  0

+    1.0956   -0.0001    0.0001 C   0  0  0

+    1.0792   -2.3693    0.0003 F   0  0  0

+    1.0788    2.3695   -0.0002 F   0  0  0

+    2.8316    0.0000   -0.0008 Cl  0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  7  2  0

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+  5  9  2  0

+  5 10  1  0

+  7 11  1  0

+  9 12  1  0

+  7  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+27730-03-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -2.6771   -1.2033   -0.2924 C   0  0  0

+   -3.2882   -2.2425   -0.1619 O   0  0  0

+   -1.1978   -1.2299   -0.5785 C   0  0  0

+   -3.3814    0.0838   -0.1774 C   0  0  0

+   -0.4230   -1.2222    0.7407 C   0  0  0

+   -0.6259   -2.4145   -0.0204 O   0  0  0

+   -4.7551    0.1125    0.0823 C   0  0  0

+   -2.6790    1.2847   -0.3216 C   0  0  0

+    0.9719   -0.7046    0.5011 C   0  0  0

+   -5.4077    1.3227    0.1891 C   0  0  0

+   -3.3458    2.4864   -0.2120 C   0  0  0

+    1.2345    0.6483    0.6061 C   0  0  0

+    1.9901   -1.5837    0.1816 C   0  0  0

+   -4.7068    2.5065    0.0400 C   0  0  0

+    2.5142    1.1232    0.3862 C   0  0  0

+    3.2694   -1.1089   -0.0382 C   0  0  0

+    3.5309    0.2450    0.0612 C   0  0  0

+    4.9009    0.7535   -0.1742 N   0  3  0

+    5.7968   -0.0204   -0.4605 O   0  0  0

+    5.1323    1.9457   -0.0816 O   0  5  0

+   -1.1937   -0.2028    0.0000 H   0  0  0

+   -0.6095   -0.2122    0.0000 H   0  0  0

+   -5.2907   -0.7639    0.0000 H   0  0  0

+   -1.6519    1.2731    0.0000 H   0  0  0

+   -6.4346    1.3433    0.0000 H   0  0  0

+   -2.8182    3.3676    0.0000 H   0  0  0

+    0.4513    1.3128    0.0000 H   0  0  0

+    1.8078   -2.5945    0.0000 H   0  0  0

+   -5.2089    3.4025    0.0000 H   0  0  0

+    2.6966    2.1340    0.0000 H   0  0  0

+    4.0529   -1.7730    0.0000 H   0  0  0

+  2  1  2  0

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+  5  6  1  0

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+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+127128-50-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 35                          1 V2000

+   -1.6892   -0.2624    0.0677 C   0  0  0

+   -2.8631    0.2690   -0.3449 O   0  0  0

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+   -7.6415   -0.4163   -0.1301 O   0  0  0

+    4.2629    0.4109   -0.0798 C   0  0  0

+    5.5315   -0.1634    0.3661 C   0  0  0

+    6.6835    0.4237    0.0337 C   0  0  0

+    7.9909   -0.1682    0.4933 C   0  0  0

+    8.8432   -0.5298   -0.7248 C   0  0  0

+   -1.6660   -1.2638    0.0000 H   0  0  0

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+   -4.4238   -1.4271    0.0000 H   0  0  0

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+   -5.6166   -1.5883    0.0000 H   0  0  0

+   -5.5524    2.2908    0.0000 H   0  0  0

+    3.1168   -1.1865    0.0000 H   0  0  0

+   -8.5708   -0.0423    0.0000 H   0  0  0

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+    8.1052   -1.1634    0.0000 H   0  0  0

+    8.4520   -1.4519    0.0000 H   0  0  0

+    9.7653   -0.9210    0.0000 H   0  0  0

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+  1  2  1  0

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+ 14 31  1  0

+ 15 32  1  0

+ 15 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 16 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102-07-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    2.3729    0.5090   -0.0997 C   0  0  0

+    1.1504    1.1800   -0.2154 N   0  0  0

+    2.6557   -0.5693   -0.9274 C   0  0  0

+    3.3083    0.9239    0.8394 C   0  0  0

+   -0.0061    0.4938   -0.1258 C   0  0  0

+    3.8636   -1.2293   -0.8110 C   0  0  0

+    4.5140    0.2599    0.9507 C   0  0  0

+   -1.1781    1.1137   -0.3682 N   0  0  0

+    0.0078   -0.6845    0.1738 O   0  0  0

+    4.7905   -0.8171    0.1284 C   0  0  0

+   -2.3848    0.4426   -0.1407 C   0  0  0

+   -3.5898    1.1254   -0.2385 C   0  0  0

+   -2.3799   -0.9093    0.1779 C   0  0  0

+   -4.7792    0.4600   -0.0138 C   0  0  0

+   -3.5724   -1.5688    0.4014 C   0  0  0

+   -4.7707   -0.8846    0.3083 C   0  0  0

+    1.1334    2.1938    0.0000 H   0  0  0

+    1.8569   -1.1938    0.0000 H   0  0  0

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+   -1.5056   -1.4227    0.0000 H   0  0  0

+   -5.6555    0.9701    0.0000 H   0  0  0

+   -3.5793   -2.5827    0.0000 H   0  0  0

+   -5.6460   -1.3964    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+809-73-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 74 75                          1 V2000

+   -4.0961    1.1751    0.0042 C   0  0  0

+   -4.5948   -0.2006    0.0019 C   0  0  0

+   -2.7666    1.4113    0.0039 C   0  0  0

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+   -3.6527   -1.3204   -0.0006 C   0  0  0

+   -5.7953   -0.4140    0.0026 O   0  0  0

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+   -5.6218    2.5229   -1.4117 C   0  0  0

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+   -2.3231   -1.0841   -0.0009 C   0  0  0

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+ 32 74  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+101901-08-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 45                          1 V2000

+    2.2714    0.1276   -0.4092 C   0  0  0

+    0.8093    0.4426   -0.2064 C   0  0  0

+    2.9977    1.3549   -0.5116 O   0  0  0

+    2.7923   -0.6786    0.7823 C   0  0  0

+    2.4479   -0.6815   -1.6957 C   0  0  0

+    0.3871    1.6495    0.2432 C   0  0  0

+   -0.2679   -0.3690   -0.4226 N   0  0  0

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+    1.9743   -1.9350    0.9349 C   0  0  0

+    3.7445   -0.2595   -2.3897 C   0  0  0

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+    2.1523   -2.7260    2.0046 O   0  0  0

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+   -2.0201    2.5385    0.6950 C   0  0  0

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+   -4.4611   -1.3861   -1.2381 O   0  0  0

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+   -2.1774   -1.6305    0.0000 H   0  0  0

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+  1  2  1  0

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+ 21 42  1  0

+ 22 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+132742-01-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    0.5556   -0.0079   -0.0643 C   0  0  0

+   -0.7415    0.5340   -0.0139 C   0  0  0

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+    3.1213   -1.0822   -0.1652 C   0  0  0

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+   -3.3039    1.6043    0.0844 C   0  0  0

+   -4.3341   -0.6485    0.0660 N   0  3  0

+    4.4923   -1.6370   -0.2190 C   0  0  0

+    5.3132    0.5312    0.6132 C   0  0  0

+   -5.2693   -0.4226   -0.6808 O   0  0  0

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+    5.6253    1.5319    0.0000 H   0  0  0

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+  1  2  1  0

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+ 19 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+120812-50-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 44                          1 V2000

+   -0.3162    0.6430    0.0016 C   0  0  0

+    0.2858   -0.6309   -0.0076 C   0  0  0

+    0.4949    1.7904    0.0116 C   0  0  0

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+   -1.9084   -1.6212   -0.0201 C   0  0  0

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+    0.3285   -3.6578   -1.0894 O   0  0  0

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+   -4.6437   -0.9547    0.7655 O   0  0  0

+   -4.5406    0.5109   -0.7484 O   0  5  0

+    4.4783   -1.0998    0.4099 C   0  0  0

+   -3.3416    2.1785    0.0000 H   0  0  0

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+  1  2  2  0

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+ 20 36  1  0

+ 20 37  1  0

+ 23 38  1  0

+ 26 39  1  0

+ 26 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+699-18-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    1.2552    0.2681   -0.0013 C   0  0  0

+   -0.1800    0.5896   -0.0001 C   0  0  0

+    2.2767    1.1693   -0.0003 C   0  0  0

+    1.7888   -0.9692    0.0024 O   0  0  0

+   -1.0806   -0.3889   -0.0013 C   0  0  0

+    3.4729    0.4260   -0.0015 C   0  0  0

+    3.1287   -0.8773    0.0004 C   0  0  0

+   -2.5248   -0.0654   -0.0001 N   0  3  0

+   -2.8885    1.0971    0.0019 O   0  0  0

+   -3.3497   -0.9616   -0.0012 O   0  5  0

+   -0.4818    1.5543    0.0000 H   0  0  0

+    2.1924    2.1766    0.0000 H   0  0  0

+   -0.7788   -1.3536    0.0000 H   0  0  0

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+  1  2  1  0

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+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+523-47-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 40                          1 V2000

+    1.4215    1.4402   -0.5961 C   0  0  0

+    0.6351    2.7153   -0.9070 C   0  0  0

+    2.9210    1.7367   -0.6629 C   0  0  0

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+    2.9860   -1.9537    0.0000 H   0  0  0

+   -2.1436   -2.6039    0.0000 H   0  0  0

+   -0.6686   -2.5929    0.0000 H   0  0  0

+    0.0560   -3.0969    0.0000 H   0  0  0

+    1.2316   -4.1323    0.0000 H   0  0  0

+    2.2670   -2.9567    0.0000 H   0  0  0

+   -3.6280   -1.4270    0.0000 H   0  0  0

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+   -4.4973    0.1036    0.0000 H   0  0  0

+  2  1  1  0

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+ 13 34  1  0

+ 13 35  1  0

+ 14 36  1  0

+ 15 37  1  0

+ 15 38  1  0

+ 15 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3958-60-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.6958    0.2482   -1.1705 C   0  0  0

+   -2.0945    0.2609    0.2110 Br  0  0  0

+    0.6188    0.6577   -0.5581 C   0  0  0

+    1.4608   -0.2998   -0.0247 C   0  0  0

+    0.9852    1.9906   -0.5349 C   0  0  0

+    1.0712   -1.7275   -0.0550 N   0  3  0

+    2.6670    0.0758    0.5368 C   0  0  0

+    2.1909    2.3662    0.0268 C   0  0  0

+    0.9321   -2.3431    0.9867 O   0  0  0

+    0.8898   -2.2868   -1.1217 O   0  5  0

+    3.0308    1.4089    0.5651 C   0  0  0

+   -1.0936   -0.6214    0.0000 H   0  0  0

+   -0.0639   -0.4696    0.0000 H   0  0  0

+    0.2977    2.6553    0.0000 H   0  0  0

+    3.3551   -0.5883    0.0000 H   0  0  0

+    2.4500    3.2867    0.0000 H   0  0  0

+    3.9626    1.6240    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  4  1  0

+  8  5  2  0

+  9  6  2  0

+ 10  6  1  0

+ 11  7  2  0

+  8 11  1  0

+  1 12  1  0

+  1 13  1  0

+  5 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+18172-67-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.0185   -0.6094    0.8600 C   0  0  1

+    1.0850   -0.3517   -0.2216 C   0  0  0

+    0.4165    0.7737    1.4253 C   0  0  0

+   -1.3584   -0.4460    0.2230 C   0  0  0

+    0.8016    1.1458   -0.0150 C   0  0  2

+    2.4959   -0.7733    0.1935 C   0  0  0

+    0.6916   -0.8662   -1.6077 C   0  0  0

+   -1.6945    0.9762   -0.2018 C   0  0  0

+   -2.1842   -1.4490    0.0550 C   0  0  0

+   -0.4246    1.5725   -0.8264 C   0  0  0

+    0.0803   -1.6475    0.0000 H   0  0  0

+   -0.0064    1.7238    0.0000 H   0  0  0

+   -0.6209    0.7017    0.0000 H   0  0  0

+    1.5892    1.8248    0.0000 H   0  0  0

+    2.1982   -1.7697    0.0000 H   0  0  0

+    3.4923   -1.0710    0.0000 H   0  0  0

+    2.7936    0.2231    0.0000 H   0  0  0

+   -0.1345   -0.2345    0.0000 H   0  0  0

+    0.0599   -1.6923    0.0000 H   0  0  0

+    1.5177   -1.4979    0.0000 H   0  0  0

+   -2.0706    1.9457    0.0000 H   0  0  0

+   -2.6877    0.6678    0.0000 H   0  0  0

+   -3.2100   -1.2780    0.0000 H   0  0  0

+   -1.8194   -2.4228    0.0000 H   0  0  0

+    0.1630    2.4305    0.0000 H   0  0  0

+   -1.0982    2.3648    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  4  8  1  0

+  4  9  2  0

+  5 10  1  0

+  3  5  1  0

+  8 10  1  0

+  1 11  1  0

+  3 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+  7 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+75-21-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  7                          1 V2000

+    0.7650   -0.4826    0.0000 C   0  0  0

+   -0.7650   -0.4825    0.0000 C   0  0  0

+    0.0000    0.7244    0.0000 O   0  0  0

+    0.9656   -1.5354    0.0000 H   0  0  0

+    1.7617   -0.0885    0.0000 H   0  0  0

+   -1.7616   -0.0883    0.0000 H   0  0  0

+   -0.9657   -1.5353    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+32341-80-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 53 52                          1 V2000

+   -8.0546   -0.2068    0.0505 C   0  0  0

+   -8.9939    0.7681   -0.2577 C   0  0  0

+   -6.8473    0.1547    0.6287 C   0  0  0

+   -8.3205   -1.5145   -0.2091 O   0  0  0

+   -8.7236    2.0963    0.0124 C   0  0  0

+  -10.5068    0.3191   -0.9812 Cl  0  0  0

+   -6.5810    1.4839    0.8971 C   0  0  0

+   -7.1773   -2.2603    0.2139 C   0  0  0

+   -7.5178    2.4542    0.5896 C   0  0  0

+   -7.4089   -3.7262   -0.0478 C   0  0  0

+   -7.1802    4.1231    0.9280 Cl  0  0  0

+   -6.4626   -4.6228    0.2720 O   0  0  0

+   -8.4465   -4.0945   -0.5455 O   0  0  0

+   10.0300    0.2299    0.1987 N   0  0  0

+    8.6895    0.7759   -0.0519 C   0  0  0

+   10.9034    1.3738    0.4932 C   0  0  0

+    9.9397   -0.5610    1.4333 C   0  0  0

+    8.0393    0.0191   -1.2118 C   0  0  0

+   11.9175    1.5460   -0.6395 C   0  0  0

+   10.7923   -1.8237    1.2936 C   0  0  0

+    6.5844    0.4683   -1.3620 C   0  0  0

+    8.7505    0.2965   -2.4198 O   0  0  0

+   12.7061    2.8396   -0.4257 C   0  0  0

+   12.8169    0.4355   -0.6464 O   0  0  0

+   10.8391   -2.5585    2.6348 C   0  0  0

+   10.2191   -2.6782    0.3020 O   0  0  0

+   -6.0967   -0.5290    0.0000 H   0  0  0

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+   -5.6066    1.7694    0.0000 H   0  0  0

+   -6.2065   -2.5576    0.0000 H   0  0  0

+   -6.7470   -1.3406    0.0000 H   0  0  0

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+    7.8527    1.3510    0.0000 H   0  0  0

+   11.0101    2.3835    0.0000 H   0  0  0

+    9.9600    1.7492    0.0000 H   0  0  0

+    9.0051   -0.1643    0.0000 H   0  0  0

+    9.2941   -1.3446    0.0000 H   0  0  0

+    8.0761   -0.9956    0.0000 H   0  0  0

+   11.3478    2.3864    0.0000 H   0  0  0

+   11.7533   -1.4959    0.0000 H   0  0  0

+    6.8839    1.4384    0.0000 H   0  0  0

+    5.6143    0.7678    0.0000 H   0  0  0

+    6.2849   -0.5018    0.0000 H   0  0  0

+    9.6964    0.6655    0.0000 H   0  0  0

+   13.5730    2.3111    0.0000 H   0  0  0

+   13.2346    3.7065    0.0000 H   0  0  0

+   11.8392    3.3681    0.0000 H   0  0  0

+   13.4559   -0.3535    0.0000 H   0  0  0

+    9.8258   -2.6230    0.0000 H   0  0  0

+   10.9036   -3.5718    0.0000 H   0  0  0

+   11.8524   -2.4940    0.0000 H   0  0  0

+    9.6535   -3.5214    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

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+ 20 25  1  0

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+  7  9  2  0

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+  5 28  1  0

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+  8 30  1  0

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+ 12 32  1  0

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+ 23 48  1  0

+ 24 49  1  0

+ 25 50  1  0

+ 25 51  1  0

+ 25 52  1  0

+ 26 53  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1088-56-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -1.1228    0.7738    0.0030 C   0  0  0

+   -1.1462   -0.6982    0.0015 C   0  0  0

+    0.0151    1.4201    0.0030 N   0  0  0

+   -2.4274    1.4723   -0.0019 C   0  0  0

+    0.0344   -1.3784    0.0003 N   0  0  0

+   -2.3162   -1.3150    0.0011 N   0  0  0

+    1.1786    0.7563    0.0018 C   0  0  0

+   -3.5400    0.7021   -0.0073 N   0  0  0

+   -2.4967    2.6861   -0.0008 O   0  0  0

+    1.2091   -0.6566    0.0005 C   0  0  0

+    0.0551   -2.8432   -0.0006 C   0  0  0

+   -3.4607   -0.6361    0.0018 C   0  0  0

+    2.3933    1.4704    0.0019 C   0  0  0

+    2.4345   -1.3182   -0.0008 C   0  0  0

+   -4.5013   -1.2703    0.0013 O   0  0  0

+    3.5772    0.7977    0.0002 C   0  0  0

+    3.6051   -0.5933   -0.0016 C   0  0  0

+    4.8720    1.5687   -0.0002 C   0  0  0

+    4.9289   -1.3134   -0.0029 C   0  0  0

+   -4.4685    1.1541    0.0000 H   0  0  0

+   -0.9775   -2.8578    0.0000 H   0  0  0

+    0.0697   -3.8758    0.0000 H   0  0  0

+    1.0877   -2.8286    0.0000 H   0  0  0

+    2.3857    2.5030    0.0000 H   0  0  0

+    2.4652   -2.3504    0.0000 H   0  0  0

+    5.4003    0.6814    0.0000 H   0  0  0

+    5.7593    2.0970    0.0000 H   0  0  0

+    4.3437    2.4560    0.0000 H   0  0  0

+    4.4355   -2.2205    0.0000 H   0  0  0

+    5.8360   -1.8068    0.0000 H   0  0  0

+    5.4223   -0.4063    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  4  9  2  0

+  5 10  1  0

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+  7 13  1  0

+ 10 14  1  0

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+ 16 18  1  0

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+  7 10  2  0

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+ 16 17  1  0

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+ 11 23  1  0

+ 13 24  1  0

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+ 18 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+ 19 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104-03-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -1.0190    0.0039   -0.6947 C   0  0  0

+   -0.3443   -1.1939   -0.5522 C   0  0  0

+   -0.3427    1.2004   -0.5444 C   0  0  0

+   -2.4905    0.0058   -1.0200 C   0  0  0

+    1.0069   -1.1956   -0.2595 C   0  0  0

+    1.0080    1.1987   -0.2518 C   0  0  0

+   -3.2876   -0.0014    0.2589 C   0  0  0

+    1.6830    0.0005   -0.1093 C   0  0  0

+   -4.6292   -0.0011    0.2136 O   0  0  0

+   -2.7192   -0.0073    1.3251 O   0  0  0

+    3.1297   -0.0013    0.2036 N   0  3  0

+    3.7255    1.0527    0.3360 O   0  0  0

+    3.7244   -1.0569    0.3288 O   0  5  0

+   -0.8562   -2.0685    0.0000 H   0  0  0

+   -0.8529    2.0760    0.0000 H   0  0  0

+   -1.9857    0.8845    0.0000 H   0  0  0

+   -3.0021    0.8806    0.0000 H   0  0  0

+    1.5170   -2.0712    0.0000 H   0  0  0

+    1.5199    2.0733    0.0000 H   0  0  0

+   -5.6426   -0.0009    0.0000 H   0  0  0

+  1  2  2  0

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+  6  8  1  0

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+  3 15  1  0

+  4 16  1  0

+  4 17  1  0

+  5 18  1  0

+  6 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63017-87-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -1.0452    0.4370   -0.0328 C   0  0  0

+   -1.4872   -0.9068    0.0524 C   0  0  0

+    0.3335    0.7095   -0.0457 C   0  0  0

+   -1.9941    1.4717   -0.0970 C   0  0  0

+   -0.5381   -1.9410    0.1220 C   0  0  0

+   -2.8659   -1.1790    0.0663 C   0  0  0

+    1.2235   -0.3177    0.0236 C   0  0  0

+    0.8237    2.1316   -0.1364 C   0  0  0

+   -3.3211    1.1706   -0.0765 C   0  0  0

+    0.7889   -1.6394    0.1065 C   0  0  0

+   -3.7558   -0.1516   -0.0022 C   0  0  0

+    2.6748   -0.0271    0.0093 N   0  3  0

+    3.3501   -0.3455   -0.9530 O   0  0  0

+    3.1936    0.5305    0.9597 O   0  5  0

+   -1.6829    2.4681    0.0000 H   0  0  0

+   -0.8490   -2.9375    0.0000 H   0  0  0

+   -3.2052   -2.1662    0.0000 H   0  0  0

+    1.8106    1.7914    0.0000 H   0  0  0

+    1.1639    3.1185    0.0000 H   0  0  0

+   -0.1632    2.4718    0.0000 H   0  0  0

+   -4.0235    1.9428    0.0000 H   0  0  0

+    1.4915   -2.4115    0.0000 H   0  0  0

+   -4.7793   -0.3570    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-47-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.4783   -0.0001    0.0032 C   0  0  0

+    0.2229   -1.2073    0.0018 C   0  0  0

+    0.2232    1.2075    0.0018 C   0  0  0

+   -1.9103    0.0000    0.0000 C   0  0  0

+    1.6026   -1.2000   -0.0009 C   0  0  0

+    1.6024    1.2001   -0.0009 C   0  0  0

+   -3.0463    0.0000   -0.0025 N   0  0  0

+    2.2911   -0.0002   -0.0022 C   0  0  0

+   -0.2924   -2.1080    0.0000 H   0  0  0

+   -0.2920    2.1082    0.0000 H   0  0  0

+    2.1250   -2.0966    0.0000 H   0  0  0

+    2.1249    2.0967    0.0000 H   0  0  0

+    3.3288   -0.0002    0.0000 H   0  0  0

+  1  2  2  0

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+  1  4  1  0

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+  4  7  3  0

+  5  8  2  0

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+  2  9  1  0

+  3 10  1  0

+  5 11  1  0

+  6 12  1  0

+  8 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+26541-56-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -1.0427   -0.2753    0.2466 C   0  0  0

+   -2.4328   -0.3723    0.3203 N   0  0  0

+   -0.4363    0.1250   -0.9393 C   0  0  0

+   -0.2659   -0.5734    1.3606 C   0  0  0

+   -3.0880    0.5686    0.7312 O   0  0  0

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+    1.1075   -0.4777    1.2899 C   0  0  0

+   -3.4079    1.5731   -0.0945 C   0  0  0

+   -3.8456   -2.3072    0.9362 C   0  0  0

+   -2.9662   -1.8850   -1.2134 O   0  0  0

+    1.7174   -0.0818    0.1006 C   0  0  0

+   -4.2186    2.7373    0.4139 C   0  0  0

+   -3.0453    1.5460   -1.2511 O   0  0  0

+    3.1951    0.0213    0.0223 C   0  0  0

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+    3.8659   -0.3999   -1.1247 C   0  0  0

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+ 13 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+130933-92-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 38                          1 V2000

+    0.3418    0.2239   -0.0917 C   0  0  0

+   -0.2244   -1.0821   -0.0701 C   0  0  0

+    1.8053    0.3484   -0.1448 C   0  0  0

+   -0.4455    1.3816   -0.0584 C   0  0  0

+   -1.6305   -1.2261   -0.0165 C   0  0  0

+    0.6152   -2.2025   -0.1017 C   0  0  0

+    2.5684   -0.8060   -0.1717 C   0  0  0

+    2.4164    1.6826   -0.1683 C   0  0  0

+   -1.8359    1.2506   -0.0012 C   0  0  0

+   -2.3640   -0.0447    0.0094 C   0  0  0

+   -2.6038   -2.3095    0.0227 C   0  0  0

+    1.9683   -2.0586   -0.1504 C   0  0  0

+    4.0762   -0.6964   -0.2243 C   0  0  0

+    3.7213    1.8866   -0.2145 C   0  0  0

+   -2.7575    2.3153    0.0366 C   0  0  0

+   -3.7826   -0.3386    0.0630 C   0  0  0

+   -3.8660   -1.7962    0.0692 C   0  0  0

+    4.6792    0.7189   -0.2465 C   0  0  0

+    4.5393   -0.0388    0.9570 O   0  0  0

+   -4.0966    2.0455    0.0915 C   0  0  0

+   -4.6327    0.7589    0.0928 C   0  0  0

+    0.0014    2.3313    0.0000 H   0  0  0

+    0.1960   -3.1647    0.0000 H   0  0  0

+    1.7827    2.5193    0.0000 H   0  0  0

+   -2.3683   -3.3323    0.0000 H   0  0  0

+    2.5738   -2.9159    0.0000 H   0  0  0

+    4.5931   -1.6099    0.0000 H   0  0  0

+    4.0953    2.8673    0.0000 H   0  0  0

+   -2.4181    3.3085    0.0000 H   0  0  0

+   -4.7532   -2.3570    0.0000 H   0  0  0

+    5.6956    0.9808    0.0000 H   0  0  0

+   -4.7626    2.8567    0.0000 H   0  0  0

+   -5.6731    0.6206    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  2  0

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+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

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+  9 15  1  0

+ 10 16  1  0

+ 11 17  2  0

+ 13 18  1  0

+ 13 19  1  0

+ 15 20  2  0

+ 16 21  2  0

+  7 12  1  0

+  9 10  1  0

+ 14 18  1  0

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+ 20 21  1  0

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+ 11 25  1  0

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+ 14 28  1  0

+ 15 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+80-82-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.1656   -0.7097   -0.0027 C   0  0  0

+   -1.1809    0.2281   -0.0117 C   0  0  0

+    1.5169   -0.1866    0.0058 S   0  0  0

+   -0.4703   -2.0582    0.0055 C   0  0  0

+   -0.8547    1.6719   -0.0142 N   0  3  0

+   -2.5011   -0.1824   -0.0189 C   0  0  0

+    2.3801   -1.4324    0.1443 O   0  0  0

+    1.7714    0.3164   -1.2986 O   0  0  0

+    1.6895    0.5391    1.2153 O   0  0  0

+   -1.7901   -2.4686    0.0045 C   0  0  0

+   -1.7440    2.4973    0.0926 O   0  0  0

+    0.3029    2.0346   -0.1231 O   0  5  0

+   -2.8056   -1.5305   -0.0166 C   0  0  0

+    0.2912   -2.7616    0.0000 H   0  0  0

+   -3.2626    0.5210    0.0000 H   0  0  0

+    2.9705   -2.2845    0.0000 H   0  0  0

+   -2.0185   -3.4797    0.0000 H   0  0  0

+   -3.7955   -1.8382    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  5 12  1  0

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+ 10 13  1  0

+  4 14  1  0

+  6 15  1  0

+  7 16  1  0

+ 10 17  1  0

+ 13 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+21919-05-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    1.3230   -0.7272   -0.0945 C   0  0  0

+    2.5233   -1.4408   -0.1369 N   0  0  0

+    1.3406    0.6625   -0.0842 C   0  0  0

+    0.1136   -1.4053   -0.0684 C   0  0  0

+    2.5641   -2.2707    1.0746 C   0  0  0

+    2.1667   -2.8585   -0.2810 C   0  0  0

+    0.1555    1.3731   -0.0417 C   0  0  0

+    2.6325    1.3841   -0.1183 N   0  3  0

+   -1.0817   -0.6882   -0.0260 C   0  0  0

+   -1.0528    0.7076   -0.0098 C   0  0  0

+    2.6503    2.6020   -0.1093 O   0  0  0

+    3.6779    0.7601   -0.1553 O   0  5  0

+   -2.3754   -1.4037    0.0010 C   0  0  0

+   -2.3186    1.4735    0.0361 N   0  3  0

+   -3.0585   -1.5176    1.1572 N   0  0  0

+   -2.8229   -1.8892   -1.0196 O   0  0  0

+   -2.4055    2.4648    0.7384 O   0  0  0

+   -3.2733    1.1125   -0.6285 O   0  5  0

+    0.0984   -2.4416    0.0000 H   0  0  0

+    3.2054   -3.0848    0.0000 H   0  0  0

+    3.5347   -1.9074    0.0000 H   0  0  0

+    1.1438   -3.0248    0.0000 H   0  0  0

+    2.7248   -3.7317    0.0000 H   0  0  0

+    0.1745    2.4093    0.0000 H   0  0  0

+   -3.7172   -0.7175    0.0000 H   0  0  0

+   -3.4220   -2.4881    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  7 10  2  0

+  8 11  2  0

+  8 12  1  0

+  9 13  1  0

+ 10 14  1  0

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+ 14 18  1  0

+  5  6  1  0

+  9 10  1  0

+  4 19  1  0

+  5 20  1  0

+  5 21  1  0

+  6 22  1  0

+  6 23  1  0

+  7 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3234-02-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.4971    0.4274   -0.1132 C   0  0  0

+   -0.4990   -0.4271   -0.1122 C   0  0  0

+    0.2215    1.9060   -0.0203 C   0  0  0

+    2.2786   -0.1972   -0.2235 Br  0  0  0

+   -0.2230   -1.9060   -0.0233 C   0  0  0

+   -2.2805    0.1973   -0.2222 Br  0  0  0

+    0.7389    2.4104    1.2125 O   0  0  0

+   -0.7265   -2.4109    1.2151 O   0  0  0

+   -0.3934    2.8517    0.0000 H   0  0  0

+   -0.8259    1.4872    0.0000 H   0  0  0

+    0.4009   -2.8458    0.0000 H   0  0  0

+    0.8224   -1.4821    0.0000 H   0  0  0

+    1.5466    3.1978    0.0000 H   0  0  0

+   -1.5230   -3.2097    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  5  8  1  0

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+  3 10  1  0

+  5 11  1  0

+  5 12  1  0

+  7 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2980-32-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -1.0059    0.8559    0.2100 C   0  0  0

+   -1.0744   -0.5444    0.1339 C   0  0  0

+    0.1233    1.5295    0.4511 O   0  0  0

+   -2.1870    1.5792    0.0428 C   0  0  0

+    0.1856   -1.3073    0.2387 C   0  0  0

+   -2.2962   -1.2024   -0.0492 C   0  0  0

+    1.2757    0.9086    0.1757 C   0  0  0

+   -3.3902    0.9276   -0.1620 C   0  0  0

+    1.4027   -0.4830    0.0722 C   0  0  0

+    0.2196   -2.5075    0.4433 O   0  0  0

+   -3.4536   -0.4609   -0.2018 C   0  0  0

+   -2.3445   -2.5580   -0.0772 O   0  0  0

+    2.4240    1.6884   -0.0177 C   0  0  0

+   -4.5248    1.6540   -0.3261 O   0  0  0

+    2.6406   -1.0800   -0.1845 C   0  0  0

+    3.6409    1.0935   -0.2840 C   0  0  0

+    2.3387    3.0443    0.0582 O   0  0  0

+    3.7590   -0.2839   -0.3648 C   0  0  0

+    2.7455   -2.4318   -0.2561 O   0  0  0

+   -2.1596    2.6096    0.0000 H   0  0  0

+   -4.3690   -0.9348    0.0000 H   0  0  0

+   -2.3812   -3.5881    0.0000 H   0  0  0

+   -5.3929    2.2098    0.0000 H   0  0  0

+    4.4911    1.6762    0.0000 H   0  0  0

+    2.2740    4.0730    0.0000 H   0  0  0

+    4.6945   -0.7167    0.0000 H   0  0  0

+    2.8252   -3.4595    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

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+ 13 16  2  0

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+  7  9  2  0

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+ 16 18  1  0

+  4 20  1  0

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+ 12 22  1  0

+ 14 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+ 19 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+71400-33-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.3076    0.4013   -0.0064 C   0  0  0

+   -0.9826   -0.9516   -0.0048 C   0  0  0

+   -0.3215    1.3381   -0.0054 O   0  0  0

+   -2.6364    0.7917   -0.0031 C   0  0  0

+    0.3215   -1.3381   -0.0024 O   0  0  0

+   -1.9890   -1.9031   -0.0053 C   0  0  0

+    0.9826    0.9516   -0.0030 C   0  0  0

+   -3.6372   -0.1632    0.0017 C   0  0  0

+    1.3076   -0.4013   -0.0014 C   0  0  0

+   -3.3143   -1.5070   -0.0073 C   0  0  0

+    1.9890    1.9031   -0.0025 C   0  0  0

+   -5.0571    0.2551    0.0052 N   0  3  0

+    2.6364   -0.7917    0.0006 C   0  0  0

+    3.3143    1.5070   -0.0004 C   0  0  0

+   -5.9394   -0.5846    0.0095 O   0  0  0

+   -5.3432    1.4391    0.0039 O   0  5  0

+    3.6372    0.1632    0.0011 C   0  0  0

+    5.0571   -0.2551    0.0037 N   0  3  0

+    5.9394    0.5846    0.0041 O   0  0  0

+    5.3432   -1.4391    0.0055 O   0  5  0

+   -2.8811    1.7999    0.0000 H   0  0  0

+   -1.7490   -2.9124    0.0000 H   0  0  0

+   -4.0676   -2.2203    0.0000 H   0  0  0

+    1.7490    2.9124    0.0000 H   0  0  0

+    2.8811   -1.7999    0.0000 H   0  0  0

+    4.0676    2.2203    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  7 11  1  0

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+ 17 18  1  0

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+  7  9  2  0

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+ 14 17  1  0

+  4 21  1  0

+  6 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121153-49-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+    0.8904    1.0574    0.3453 C   0  0  1

+    1.8697   -0.1006    0.2667 C   0  0  2

+    1.4664    0.6339   -0.8915 O   0  0  0

+   -0.5726    0.6702    0.4909 C   0  0  2

+    1.2656   -1.4691    0.3329 C   0  0  0

+   -0.8959   -0.5632   -0.3471 C   0  0  1

+   -1.3976    1.7596    0.0729 O   0  0  0

+    0.0131   -1.6940    0.0512 C   0  0  0

+   -2.2554   -0.9450   -0.1278 O   0  0  0

+    1.0848    2.0811    0.0000 H   0  0  0

+    2.9107   -0.0556    0.0000 H   0  0  0

+   -1.5947    0.4674    0.0000 H   0  0  0

+    1.9097   -2.2882    0.0000 H   0  0  0

+    0.1231   -0.3456    0.0000 H   0  0  0

+   -2.0267    2.5903    0.0000 H   0  0  0

+   -0.3520   -2.6699    0.0000 H   0  0  0

+   -3.2586   -1.2267    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+103-23-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 68 67                          1 V2000

+    6.7476    0.3774   -0.2173 C   0  0  0

+    5.5260   -0.5436   -0.1960 C   0  0  0

+    8.0233   -0.4670   -0.1966 C   0  0  0

+    6.7211    1.2304   -1.4872 C   0  0  0

+    4.3153    0.2577   -0.2156 O   0  0  0

+    8.8325   -0.1377    1.0594 C   0  0  0

+    6.7580    2.7120   -1.1072 C   0  0  0

+    3.1140   -0.3410   -0.2020 C   0  0  0

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+    1.8574    0.4907   -0.2223 C   0  0  0

+    3.0401   -1.5466   -0.1734 O   0  0  0

+   10.9706   -0.5659    2.2791 C   0  0  0

+    0.6359   -0.4303   -0.2010 C   0  0  0

+   -0.6398    0.4140   -0.2217 C   0  0  0

+   -1.8614   -0.5070   -0.2004 C   0  0  0

+   -3.1180    0.3247   -0.2207 C   0  0  0

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+  -10.9486    0.7104    2.2688 C   0  0  0

+    7.7056    0.9115    0.0000 H   0  0  0

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+   -1.1063   -1.3025    0.0000 H   0  0  0

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+ 26 67  1  0

+ 26 68  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+18699-02-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -1.2380   -0.2624   -0.5168 C   0  0  0

+   -0.4759   -1.0572    0.3192 C   0  0  0

+   -0.6965    0.8844   -1.0688 C   0  0  0

+   -2.6598   -0.6496   -0.8324 C   0  0  0

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+   -4.9090   -0.2430    0.1013 O   0  0  0

+   -3.1372    0.6514    1.0732 O   0  0  0

+    2.6982    0.7989    0.3413 N   0  0  0

+    3.6969   -0.0773    0.1146 C   0  0  0

+    5.1030    0.2557    0.5422 C   0  0  0

+    3.4639   -1.1338   -0.4337 O   0  0  0

+   -0.7386   -1.9971    0.0000 H   0  0  0

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+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+123447-62-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 56                          1 V2000

+   -2.4034   -0.1851   -0.3230 C   0  0  0

+   -3.3642   -1.1608   -0.0227 N   0  0  0

+   -2.7048    1.1776   -0.2171 C   0  0  0

+   -1.1341   -0.5790   -0.7255 C   0  0  0

+   -4.6015   -0.8203    0.3753 C   0  0  0

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+   -0.1815    0.3839   -1.0232 C   0  0  0

+   -4.9817    0.5383    0.5056 C   0  0  0

+   -5.2205   -2.4608    0.5622 S   0  0  0

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+   -0.4913    1.7421   -0.9200 C   0  0  0

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+ 30 51  1  0

+ 30 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+57781-14-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 64 67                          1 V2000

+    3.2005    0.8801    0.5347 C   0  0  2

+    1.8033    0.5985   -0.0080 C   0  0  2

+    3.3091    2.4237    0.6067 C   0  0  0

+    4.2451    0.3262   -0.3998 C   0  0  0

+    3.3517    0.3029    1.8585 O   0  0  0

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+    1.1163   -0.6478    0.5162 C   0  0  0

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+ 29 62  1  0

+ 29 63  1  0

+ 31 64  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+115314-17-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+   -0.3337    0.8408   -0.3787 C   0  0  0

+   -1.3142    0.2174    0.3707 C   0  0  0

+    1.1382    1.4161    0.4005 S   0  0  0

+   -0.5056    1.0076   -1.7399 C   0  0  0

+   -2.4689   -0.2338   -0.2405 C   0  0  0

+    1.8489    0.2027    0.9829 O   0  0  0

+    1.9728    1.8853   -0.6495 O   0  0  0

+    0.7094    2.1847    1.5161 O   0  0  0

+   -1.6581    0.5511   -2.3522 C   0  0  0

+   -2.6433   -0.0618   -1.6012 C   0  0  0

+   -3.5184   -0.9016    0.5617 N   0  3  0

+    2.2669   -0.6010   -0.1223 C   0  0  0

+   -4.5359   -1.2993    0.0231 O   0  0  0

+   -3.3645   -1.0535    1.7603 O   0  5  0

+    2.9922   -1.8441    0.3967 C   0  0  1

+    3.4398   -2.7046   -0.7866 C   0  0  0

+    4.3384   -1.8449   -0.0827 O   0  0  0

+   -0.9203   -0.5592    0.0000 H   0  0  0

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+   -3.5088    0.0346    0.0000 H   0  0  0

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+    1.8228   -1.3500    0.0000 H   0  0  0

+    2.2296   -2.2646    0.0000 H   0  0  0

+    2.7086   -3.1776    0.0000 H   0  0  0

+    3.9797   -3.3879    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67-20-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+    2.3830    0.1955    0.0036 N   0  0  0

+    2.8532   -1.2006    0.0047 C   0  0  0

+    3.4818    0.9716   -0.0017 C   0  0  0

+    1.1567    0.5957    0.0023 N   0  0  0

+    4.3632   -1.0679   -0.0008 C   0  0  0

+    4.6126    0.2565   -0.0042 N   0  0  0

+    3.4508    2.1854   -0.0040 O   0  0  0

+    0.1605   -0.2989    0.0024 C   0  0  0

+    5.1772   -1.9663   -0.0011 O   0  0  0

+   -1.1516    0.1294    0.0010 C   0  0  0

+   -2.2560   -0.6530    0.0009 O   0  0  0

+   -1.6210    1.5293    0.0058 C   0  0  0

+   -3.3471    0.1177   -0.0007 C   0  0  0

+   -2.9826    1.4666    0.0022 C   0  0  0

+   -4.7461   -0.3866   -0.0021 N   0  3  0

+   -5.6767    0.3992   -0.0034 O   0  0  0

+   -4.9963   -1.7804   -0.0018 O   0  5  0

+    1.8707   -1.4471    0.0000 H   0  0  0

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+    0.3698   -1.2900    0.0000 H   0  0  0

+   -1.0485    2.3649    0.0000 H   0  0  0

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+  1  2  1  0

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+  2 18  1  0

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+  6 20  1  0

+  8 21  1  0

+ 12 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2493-84-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 40                          1 V2000

+    0.3966    1.5307    0.0001 O   0  0  0

+   -0.5613    0.4702   -0.0006 C   0  0  0

+    1.6235    0.9510   -0.0005 C   0  0  0

+   -1.9736    1.0587    0.0001 C   0  0  0

+    2.7648    1.7443   -0.0001 C   0  0  0

+    1.7354   -0.4349    0.0042 C   0  0  0

+   -2.9992   -0.0767   -0.0006 C   0  0  0

+    4.0117    1.1600   -0.0003 C   0  0  0

+    2.9780   -1.0270    0.0040 C   0  0  0

+   -4.4115    0.5118    0.0001 C   0  0  0

+    4.1287   -0.2328   -0.0009 C   0  0  0

+   -5.4370   -0.6236   -0.0007 C   0  0  0

+    5.4620   -0.8628   -0.0011 C   0  0  0

+   -6.8493   -0.0351    0.0000 C   0  0  0

+    5.5618   -2.0737   -0.0016 O   0  0  0

+    6.5697   -0.0955   -0.0007 O   0  0  0

+   -7.8749   -1.1705   -0.0007 C   0  0  0

+   -9.2872   -0.5820    0.0000 C   0  0  0

+   -1.0771   -0.4561    0.0000 H   0  0  0

+    0.3008   -0.1470    0.0000 H   0  0  0

+   -1.4578    1.9850    0.0000 H   0  0  0

+   -2.8356    1.6759    0.0000 H   0  0  0

+    2.6752    2.8007    0.0000 H   0  0  0

+    0.8624   -1.0365    0.0000 H   0  0  0

+   -3.5150   -1.0030    0.0000 H   0  0  0

+   -2.1372   -0.6939    0.0000 H   0  0  0

+    4.8818    1.7658    0.0000 H   0  0  0

+    3.0624   -2.0838    0.0000 H   0  0  0

+   -3.8957    1.4381    0.0000 H   0  0  0

+   -5.2736    1.1290    0.0000 H   0  0  0

+   -5.9528   -1.5499    0.0000 H   0  0  0

+   -4.5749   -1.2408    0.0000 H   0  0  0

+   -6.3335    0.8912    0.0000 H   0  0  0

+   -7.7113    0.5821    0.0000 H   0  0  0

+    7.4412    0.5082    0.0000 H   0  0  0

+   -8.3907   -2.0968    0.0000 H   0  0  0

+   -7.0129   -1.7877    0.0000 H   0  0  0

+   -8.8794    0.3966    0.0000 H   0  0  0

+  -10.2658   -0.1742    0.0000 H   0  0  0

+   -9.6950   -1.5606    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  1  0

+  8  5  1  0

+  9  6  2  0

+ 10  7  1  0

+ 11  8  2  0

+ 12 10  1  0

+ 13 11  1  0

+ 14 12  1  0

+ 15 13  2  0

+ 16 13  1  0

+ 17 14  1  0

+ 18 17  1  0

+  9 11  1  0

+  2 19  1  0

+  2 20  1  0

+  4 21  1  0

+  4 22  1  0

+  5 23  1  0

+  6 24  1  0

+  7 25  1  0

+  7 26  1  0

+  8 27  1  0

+  9 28  1  0

+ 10 29  1  0

+ 10 30  1  0

+ 12 31  1  0

+ 12 32  1  0

+ 14 33  1  0

+ 14 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+ 18 38  1  0

+ 18 39  1  0

+ 18 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+129-73-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 53                          1 V2000

+    0.0108   -0.9058   -1.0630 C   0  0  0

+   -1.2377   -0.1636   -0.6611 C   0  0  0

+    1.2216   -0.0846   -0.7018 C   0  0  0

+    0.0652   -2.2263   -0.3389 C   0  0  0

+   -1.4233    0.2109    0.6569 C   0  0  0

+   -2.1925    0.1464   -1.6124 C   0  0  0

+    2.4247   -0.7109   -0.4335 C   0  0  0

+    1.1283    1.2941   -0.6450 C   0  0  0

+   -0.0396   -3.4081   -1.0479 C   0  0  0

+    0.2255   -2.2558    1.0341 C   0  0  0

+   -2.5663    0.8914    1.0287 C   0  0  0

+   -3.3376    0.8264   -1.2475 C   0  0  0

+    3.5365    0.0387   -0.1021 C   0  0  0

+    2.2359    2.0496   -0.3144 C   0  0  0

+    0.0103   -4.6196   -0.3835 C   0  0  0

+    0.2754   -3.4668    1.6982 C   0  0  0

+   -3.5299    1.1993    0.0770 C   0  0  0

+    3.4449    1.4232   -0.0386 C   0  0  0

+    0.1648   -4.6489    0.9896 C   0  0  0

+   -4.6872    1.8868    0.4496 N   0  0  0

+    4.5671    2.1843    0.2966 N   0  0  0

+   -5.7025    2.2107   -0.5557 C   0  0  0

+   -4.8857    2.2840    1.8457 C   0  0  0

+    4.4686    3.6444    0.3631 C   0  0  0

+    5.8426    1.5224    0.5817 C   0  0  0

+   -0.8460   -1.4169    0.0000 H   0  0  0

+   -0.6912    0.8887    0.0000 H   0  0  0

+   -2.6038   -0.7626    0.0000 H   0  0  0

+    2.4812   -1.7070    0.0000 H   0  0  0

+    0.2309    1.7301    0.0000 H   0  0  0

+   -1.0370   -3.3845    0.0000 H   0  0  0

+    0.9788   -1.6017    0.0000 H   0  0  0

+   -2.1566    1.8011    0.0000 H   0  0  0

+   -4.0638    0.1423    0.0000 H   0  0  0

+    4.4323   -0.4004    0.0000 H   0  0  0

+    2.1758    3.0455    0.0000 H   0  0  0

+   -0.7448   -5.2716    0.0000 H   0  0  0

+    1.2727   -3.4928    0.0000 H   0  0  0

+    0.7646   -5.4461    0.0000 H   0  0  0

+   -5.3993    3.1612    0.0000 H   0  0  0

+   -6.6530    2.5139    0.0000 H   0  0  0

+   -6.0057    1.2602    0.0000 H   0  0  0

+   -3.9933    2.7300    0.0000 H   0  0  0

+   -5.3317    3.1764    0.0000 H   0  0  0

+   -5.7781    1.8380    0.0000 H   0  0  0

+    5.4640    3.7116    0.0000 H   0  0  0

+    4.4014    4.6398    0.0000 H   0  0  0

+    3.4732    3.5772    0.0000 H   0  0  0

+    5.3831    0.6369    0.0000 H   0  0  0

+    6.7281    1.0629    0.0000 H   0  0  0

+    6.3021    2.4079    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  2  0

+ 11 17  2  0

+ 13 18  2  0

+ 15 19  2  0

+ 17 20  1  0

+ 18 21  1  0

+ 20 22  1  0

+ 20 23  1  0

+ 21 24  1  0

+ 21 25  1  0

+ 12 17  1  0

+ 14 18  1  0

+ 16 19  1  0

+  1 26  1  0

+  5 27  1  0

+  6 28  1  0

+  7 29  1  0

+  8 30  1  0

+  9 31  1  0

+ 10 32  1  0

+ 11 33  1  0

+ 12 34  1  0

+ 13 35  1  0

+ 14 36  1  0

+ 15 37  1  0

+ 16 38  1  0

+ 19 39  1  0

+ 22 40  1  0

+ 22 41  1  0

+ 22 42  1  0

+ 23 43  1  0

+ 23 44  1  0

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+ 24 46  1  0

+ 24 47  1  0

+ 24 48  1  0

+ 25 49  1  0

+ 25 50  1  0

+ 25 51  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+670-54-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.0000    0.6936    0.0026 C   0  0  0

+    0.0000   -0.6936    0.0009 C   0  0  0

+    1.2402    1.4096    0.0020 C   0  0  0

+   -1.2401    1.4096   -0.0010 C   0  0  0

+   -1.2402   -1.4096    0.0015 C   0  0  0

+    1.2401   -1.4096   -0.0015 C   0  0  0

+    2.2240    1.9776    0.0015 N   0  0  0

+   -2.2239    1.9776   -0.0039 N   0  0  0

+   -2.2240   -1.9776    0.0020 N   0  0  0

+    2.2239   -1.9776   -0.0034 N   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  3  0

+  4  8  3  0

+  5  9  3  0

+  6 10  3  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+104953-00-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+    2.2932   -0.1231   -0.1661 C   0  0  0

+    0.7880   -0.0784   -0.1084 C   0  0  0

+    3.0560    1.1743    0.1090 C   0  0  0

+    3.0129    0.0983    1.0484 O   0  0  0

+    2.8899   -1.0993   -1.1818 C   0  0  0

+    0.0795   -1.2052    0.2703 C   0  0  0

+    0.1211    1.0905   -0.4288 C   0  0  0

+   -1.2983   -1.1713    0.3253 C   0  0  0

+   -1.2568    1.1385   -0.3781 C   0  0  0

+   -1.9782    0.0037   -0.0024 C   0  0  0

+   -3.4085    0.0462    0.0524 C   0  0  0

+   -4.5432    0.0799    0.0959 N   0  0  0

+    4.0142    1.4916    0.0000 H   0  0  0

+    2.4217    1.9594    0.0000 H   0  0  0

+    2.0287   -1.6257    0.0000 H   0  0  0

+    3.4163   -1.9605    0.0000 H   0  0  0

+    3.7511   -0.5729    0.0000 H   0  0  0

+    0.5567   -2.0946    0.0000 H   0  0  0

+    0.6431    1.9543    0.0000 H   0  0  0

+   -1.8133   -2.0394    0.0000 H   0  0  0

+   -1.7272    2.0315    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  6  8  2  0

+  7  9  1  0

+  8 10  1  0

+ 10 11  1  0

+ 11 12  3  0

+  3  4  1  0

+  9 10  2  0

+  3 13  1  0

+  3 14  1  0

+  5 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+113600-17-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+   -2.2774    0.0342   -0.0022 C   0  0  0

+   -1.6203   -1.2007   -0.0035 C   0  0  0

+   -1.3802    1.1074   -0.0003 C   0  0  0

+   -3.6678    0.1788    0.0027 C   0  0  0

+   -0.1736   -0.9019   -0.0020 C   0  0  0

+   -2.4157   -2.3336   -0.0048 C   0  0  0

+   -0.0260    0.5172    0.0001 C   0  0  0

+   -1.9253    2.3798   -0.0001 C   0  0  0

+   -4.1818    1.4868    0.0008 C   0  0  0

+   -4.4401   -0.9953    0.0097 C   0  0  0

+    0.9418   -1.7141   -0.0016 C   0  0  0

+   -3.8042   -2.2062   -0.0030 C   0  0  0

+    1.2328    1.0826    0.0017 C   0  0  0

+   -3.3103    2.5409   -0.0022 C   0  0  0

+    2.2252   -1.1471    0.0009 C   0  0  0

+    2.3716    0.2642    0.0003 C   0  0  0

+    3.3740   -1.9585    0.0026 C   0  0  0

+    3.6646    0.8226   -0.0003 C   0  0  0

+    4.6077   -1.3831    0.0032 C   0  0  0

+    4.7538    0.0024   -0.0005 C   0  0  0

+    3.8249    2.1641   -0.0011 F   0  0  0

+   -1.9752   -3.2850    0.0000 H   0  0  0

+   -1.2984    3.2202    0.0000 H   0  0  0

+   -5.2171    1.6520    0.0000 H   0  0  0

+   -5.4873   -0.9438    0.0000 H   0  0  0

+    0.8302   -2.7566    0.0000 H   0  0  0

+   -4.3869   -3.0777    0.0000 H   0  0  0

+    1.3380    2.1257    0.0000 H   0  0  0

+   -3.7012    3.5137    0.0000 H   0  0  0

+    3.2805   -3.0027    0.0000 H   0  0  0

+    5.4612   -1.9920    0.0000 H   0  0  0

+    5.7153    0.4205    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+ 11 15  2  0

+ 13 16  2  0

+ 15 17  1  0

+ 16 18  1  0

+ 17 19  2  0

+ 18 20  2  0

+ 18 21  1  0

+  5  7  2  0

+  9 14  2  0

+ 10 12  2  0

+ 15 16  1  0

+ 19 20  1  0

+  6 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 17 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+60827-45-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+   -0.5508    0.0620   -0.1964 C   0  0  0

+   -1.8477    0.7415    0.2476 C   0  0  0

+    0.6458    0.8167    0.3863 C   0  0  0

+   -0.5361   -1.2881    0.2716 O   0  0  0

+   -2.9653    0.0366   -0.2967 O   0  0  0

+    2.1741    0.0159   -0.1369 Cl  0  0  0

+    0.3811   -0.4454    0.0000 H   0  0  0

+   -1.1990    1.5812    0.0000 H   0  0  0

+   -2.5615    1.5266    0.0000 H   0  0  0

+    1.2945    1.6563    0.0000 H   0  0  0

+   -0.0680    1.6018    0.0000 H   0  0  0

+   -0.5245   -2.3491    0.0000 H   0  0  0

+   -3.8627   -0.5294    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+118-96-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.5360    1.1965    0.0221 C   0  0  0

+   -1.2261   -0.0009    0.0020 C   0  0  0

+    0.8466    1.1976    0.0213 C   0  0  0

+   -1.2771    2.4777    0.0383 N   0  3  0

+   -0.5339   -1.1975   -0.0189 C   0  0  0

+   -2.7331   -0.0021    0.0035 C   0  0  0

+    1.5386    0.0013    0.0003 C   0  0  0

+   -1.2316    3.2198   -0.9264 O   0  0  0

+   -1.9323    2.7898    1.0164 O   0  5  0

+    0.8482   -1.1964   -0.0203 C   0  0  0

+   -1.2730   -2.4798   -0.0395 N   0  3  0

+    3.0188    0.0025   -0.0001 N   0  3  0

+   -1.2255   -3.2255    0.9224 O   0  0  0

+   -1.9286   -2.7892   -1.0182 O   0  5  0

+    3.6286   -1.0517   -0.0186 O   0  0  0

+    3.6270    1.0576    0.0180 O   0  5  0

+    1.3641    2.0957    0.0000 H   0  0  0

+   -2.7339    1.0344    0.0000 H   0  0  0

+   -3.7696   -0.0029    0.0000 H   0  0  0

+   -2.7323   -1.0386    0.0000 H   0  0  0

+    1.3671   -2.0937    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  7 12  1  0

+ 11 13  2  0

+ 11 14  1  0

+ 12 15  2  0

+ 12 16  1  0

+  7 10  1  0

+  3 17  1  0

+  6 18  1  0

+  6 19  1  0

+  6 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-99-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.9856   -0.0008    0.0021 C   0  0  0

+   -0.3396   -1.2274    0.0012 C   0  0  0

+   -0.2316    1.1576    0.0012 C   0  0  0

+   -2.4910    0.0686   -0.0024 C   0  0  0

+    1.0471   -1.2429   -0.0005 C   0  0  0

+    1.0859    1.1048   -0.0004 N   0  0  0

+    1.7339   -0.0439   -0.0012 C   0  0  0

+   -0.8802   -2.1119    0.0000 H   0  0  0

+   -0.7074    2.0786    0.0000 H   0  0  0

+   -2.4433    1.1041    0.0000 H   0  0  0

+   -3.5265    0.1163    0.0000 H   0  0  0

+   -2.5387   -0.9669    0.0000 H   0  0  0

+    1.5619   -2.1427    0.0000 H   0  0  0

+    2.7705   -0.0473    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  5  7  2  0

+  6  7  1  0

+  2  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+33685-60-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.7334   -1.2042    0.0018 C   0  0  0

+   -0.7333   -1.2042    0.0018 C   0  0  0

+    1.4346    0.0000    0.0009 C   0  0  0

+    1.4115   -2.4424   -0.0031 C   0  0  0

+   -1.4345   -0.0001    0.0008 C   0  0  0

+   -1.4115   -2.4423    0.0023 C   0  0  0

+    0.7332    1.2045   -0.0001 C   0  0  0

+    2.9162   -0.0001    0.0015 N   0  3  0

+    0.6977   -3.5969   -0.0077 C   0  0  0

+   -0.7332    1.2044   -0.0001 C   0  0  0

+   -2.9162   -0.0001    0.0003 N   0  3  0

+   -0.6977   -3.5969    0.0028 C   0  0  0

+    1.4113    2.4425   -0.0015 C   0  0  0

+    3.5256   -0.0011   -1.0531 O   0  0  0

+    3.5248    0.0010    1.0565 O   0  5  0

+   -1.4115    2.4424   -0.0006 C   0  0  0

+   -3.5256    0.0005    1.0549 O   0  0  0

+   -3.5248   -0.0008   -1.0548 O   0  5  0

+    0.6975    3.5971   -0.0029 C   0  0  0

+   -0.6978    3.5970   -0.0011 C   0  0  0

+    2.4565   -2.4699    0.0000 H   0  0  0

+   -2.4565   -2.4698    0.0000 H   0  0  0

+    1.2067   -4.5100    0.0000 H   0  0  0

+   -1.2067   -4.5100    0.0000 H   0  0  0

+    2.4563    2.4700    0.0000 H   0  0  0

+   -2.4565    2.4698    0.0000 H   0  0  0

+    1.2065    4.5102    0.0000 H   0  0  0

+   -1.2069    4.5100    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  8 15  1  0

+ 10 16  1  0

+ 11 17  2  0

+ 11 18  1  0

+ 13 19  2  0

+ 16 20  2  0

+  7 10  2  0

+  9 12  1  0

+ 19 20  1  0

+  4 21  1  0

+  6 22  1  0

+  9 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 16 26  1  0

+ 19 27  1  0

+ 20 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-06-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    0.1252    0.2831   -0.5259 C   0  0  0

+   -1.2822   -0.0059   -0.0711 C   0  0  0

+    0.7977    1.1360    0.5332 C   0  0  0

+    0.7974   -1.0378   -0.8493 C   0  0  0

+    0.0464    1.1011   -1.8165 C   0  0  0

+   -2.1883    1.0280    0.0720 C   0  0  0

+   -1.6687   -1.3059    0.1975 C   0  0  0

+    1.9270    0.6564    1.0961 N   0  0  0

+    0.3381    2.2087    0.8617 O   0  0  0

+    1.9268   -1.3444   -0.1764 N   0  0  0

+    0.3376   -1.7900   -1.6815 O   0  0  0

+    1.2146    2.0878   -1.8669 C   0  0  0

+   -3.4794    0.7628    0.4892 C   0  0  0

+   -2.9594   -1.5710    0.6146 C   0  0  0

+    2.4472   -0.5251    0.7445 C   0  0  0

+   -3.8641   -0.5361    0.7632 C   0  0  0

+    3.4665   -0.8799    1.3021 O   0  0  0

+   -0.4222    1.9598    0.0000 H   0  0  0

+   -0.8888    0.8141    0.0000 H   0  0  0

+   -1.8766    1.9552    0.0000 H   0  0  0

+   -1.0075   -2.0268    0.0000 H   0  0  0

+    2.6141    1.3526    0.0000 H   0  0  0

+    2.2805   -2.2565    0.0000 H   0  0  0

+    1.8458    1.3405    0.0000 H   0  0  0

+    1.9619    2.7190    0.0000 H   0  0  0

+    0.5834    2.8351    0.0000 H   0  0  0

+   -4.1410    1.4834    0.0000 H   0  0  0

+   -3.2717   -2.4980    0.0000 H   0  0  0

+   -4.8198   -0.7450    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  1  0

+  3  9  2  0

+  4 10  1  0

+  4 11  2  0

+  5 12  1  0

+  6 13  1  0

+  7 14  2  0

+  8 15  1  0

+ 13 16  2  0

+ 15 17  2  0

+ 10 15  1  0

+ 14 16  1  0

+  5 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55-63-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+   -0.0266    0.0284   -0.1725 C   0  0  0

+   -1.2883    0.8787   -0.0114 C   0  0  0

+    1.2097    0.9075    0.0262 C   0  0  0

+   -0.0292   -1.0170    0.8018 O   0  0  0

+   -2.4430    0.0576   -0.1969 O   0  0  0

+    2.3865    0.1416   -0.2395 O   0  0  0

+    0.1058   -2.2362    0.0943 N   0  3  0

+   -3.5721    0.8969   -0.0364 N   0  3  0

+    3.4907    1.0053   -0.0398 N   0  3  0

+    0.0878   -2.2387   -1.1236 O   0  0  0

+    0.2399   -3.2823    0.7035 O   0  5  0

+   -3.4213    2.0797    0.2118 O   0  0  0

+   -4.6942    0.4359   -0.1465 O   0  5  0

+    4.6246    0.5920   -0.2037 O   0  0  0

+    3.3065    2.1616    0.2958 O   0  5  0

+    0.7859   -0.3921    0.0000 H   0  0  0

+   -0.6899    1.5708    0.0000 H   0  0  0

+   -1.9039    1.5556    0.0000 H   0  0  0

+    1.8006    1.6060    0.0000 H   0  0  0

+    0.5905    1.5811    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  7 10  2  0

+  7 11  1  0

+  8 12  2  0

+  8 13  1  0

+  9 14  2  0

+  9 15  1  0

+  1 16  1  0

+  2 17  1  0

+  2 18  1  0

+  3 19  1  0

+  3 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3066-70-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    2.0898    0.3799    0.2172 O   0  0  0

+    0.9666    1.1186   -0.3314 C   0  0  0

+    3.3503    0.7305   -0.1073 C   0  0  0

+   -0.3411    0.5211    0.1916 C   0  0  0

+    4.4870   -0.0171    0.4479 C   0  0  0

+    3.5466    1.6650   -0.8592 O   0  0  0

+   -1.5246    1.2996   -0.3865 C   0  0  0

+   -0.4659   -1.3630   -0.3557 Br  0  0  0

+    4.2436   -1.1758    1.3803 C   0  0  0

+    5.7314    0.3290    0.1275 C   0  0  0

+   -3.2051    0.5318    0.2856 Br  0  0  0

+    1.6717    1.8478    0.0000 H   0  0  0

+    0.3810    1.9468    0.0000 H   0  0  0

+   -0.2635    1.5324    0.0000 H   0  0  0

+   -0.8195    2.0288    0.0000 H   0  0  0

+   -2.1101    2.1279    0.0000 H   0  0  0

+    3.2509   -0.9673    0.0000 H   0  0  0

+    4.0351   -2.1685    0.0000 H   0  0  0

+    5.2363   -1.3843    0.0000 H   0  0  0

+    6.4554   -0.3814    0.0000 H   0  0  0

+    5.9846    1.3112    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  2  0

+  7 11  1  0

+  2 12  1  0

+  2 13  1  0

+  4 14  1  0

+  7 15  1  0

+  7 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106626-55-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 43                          1 V2000

+   -1.1144    0.5896    0.0290 C   0  0  0

+   -2.1484    1.6219   -0.0767 C   0  0  0

+    0.2887    1.0050    0.0820 C   0  0  0

+   -1.4783   -0.7539    0.0825 C   0  0  0

+   -3.4335    1.2899   -0.1272 N   0  0  0

+   -1.7460    2.9753   -0.1229 C   0  0  0

+    0.5795    2.3582    0.0299 C   0  0  0

+    1.3681    0.0051    0.1889 C   0  0  0

+   -2.8412   -1.0615    0.0318 C   0  0  0

+   -3.8234    0.0211   -0.0841 C   0  0  0

+   -0.4317    3.3077   -0.0704 C   0  0  0

+    2.6563    0.3923    0.1048 N   0  0  0

+    1.0956   -1.1685    0.3529 O   0  0  0

+   -3.2940   -2.3950    0.0809 C   0  0  0

+   -5.1928   -0.3185   -0.1382 C   0  0  0

+    3.7281   -0.6007    0.2109 C   0  0  0

+   -4.6272   -2.6507    0.0295 C   0  0  0

+   -5.5635   -1.6236   -0.0919 C   0  0  0

+    5.0839    0.0968    0.0836 C   0  0  0

+    6.1587   -0.8989    0.1900 N   0  0  0

+    6.0491   -1.7662   -0.9906 C   0  0  0

+    7.4261   -0.1676    0.0603 C   0  0  0

+   -0.7546   -1.5090    0.0000 H   0  0  0

+   -2.4701    3.7300    0.0000 H   0  0  0

+    1.5779    2.6699    0.0000 H   0  0  0

+   -0.1698    4.3203    0.0000 H   0  0  0

+    2.8923    1.4112    0.0000 H   0  0  0

+   -2.6071   -3.1837    0.0000 H   0  0  0

+   -5.9198    0.4334    0.0000 H   0  0  0

+    2.9332   -1.2804    0.0000 H   0  0  0

+    4.3111   -1.4690    0.0000 H   0  0  0

+   -4.9573   -3.6432    0.0000 H   0  0  0

+   -6.5816   -1.8633    0.0000 H   0  0  0

+    5.8788    0.7765    0.0000 H   0  0  0

+    4.5009    0.9651    0.0000 H   0  0  0

+    5.0114   -1.6351    0.0000 H   0  0  0

+    5.9180   -2.8039    0.0000 H   0  0  0

+    7.0868   -1.8973    0.0000 H   0  0  0

+    7.9488   -1.0735    0.0000 H   0  0  0

+    8.3320    0.3551    0.0000 H   0  0  0

+    6.9034    0.7383    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  8 12  1  0

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+ 10 15  1  0

+ 12 16  1  0

+ 14 17  2  0

+ 15 18  2  0

+ 16 19  1  0

+ 19 20  1  0

+ 20 21  1  0

+ 20 22  1  0

+  7 11  1  0

+  9 10  1  0

+ 17 18  1  0

+  4 23  1  0

+  6 24  1  0

+  7 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 22 39  1  0

+ 22 40  1  0

+ 22 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+79305-82-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    1.8382    0.3431   -0.0019 C   0  0  0

+    0.4037    0.6782   -0.0018 C   0  0  0

+    2.7957    1.3616   -0.0022 C   0  0  0

+    2.2456   -0.9945    0.0043 C   0  0  0

+   -0.5147   -0.3016   -0.0015 C   0  0  0

+    4.1362    1.0443   -0.0018 C   0  0  0

+    3.5875   -1.3037    0.0047 C   0  0  0

+   -1.9499    0.0336   -0.0014 C   0  0  0

+    4.5374   -0.2873   -0.0010 C   0  0  0

+   -2.9072   -0.9832   -0.0011 C   0  0  0

+   -2.3580    1.3703    0.0041 C   0  0  0

+    5.8957   -0.6046   -0.0006 N   0  0  0

+   -4.2547   -0.6593   -0.0011 C   0  0  0

+   -3.7025    1.6809    0.0041 C   0  0  0

+   -4.6496    0.6741   -0.0014 C   0  0  0

+   -5.2165   -1.6725   -0.0012 N   0  0  0

+    0.1012    1.6768    0.0000 H   0  0  0

+    2.4954    2.3608    0.0000 H   0  0  0

+    1.5338   -1.7574    0.0000 H   0  0  0

+   -0.2122   -1.3002    0.0000 H   0  0  0

+    4.8514    1.8040    0.0000 H   0  0  0

+    3.8922   -2.3016    0.0000 H   0  0  0

+   -2.6090   -1.9831    0.0000 H   0  0  0

+   -1.6462    2.1332    0.0000 H   0  0  0

+    6.1982   -1.6032    0.0000 H   0  0  0

+    6.6093    0.1566    0.0000 H   0  0  0

+   -4.0053    2.6794    0.0000 H   0  0  0

+   -5.6647    0.9155    0.0000 H   0  0  0

+   -6.2310   -1.4288    0.0000 H   0  0  0

+   -4.9203   -2.6730    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

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+  8 10  1  0

+  8 11  2  0

+  9 12  1  0

+ 10 13  2  0

+ 11 14  1  0

+ 13 15  1  0

+ 13 16  1  0

+  7  9  1  0

+ 14 15  2  0

+  2 17  1  0

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+  4 19  1  0

+  5 20  1  0

+  6 21  1  0

+  7 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24325-70-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+    0.8710   -0.3842    0.0071 C   0  0  0

+    1.7236   -1.4910    0.0065 C   0  0  0

+    1.4105    0.9050    0.0039 C   0  0  0

+   -0.5905   -0.5753    0.0048 C   0  0  0

+    3.0904   -1.3044    0.0029 C   0  0  0

+    2.7788    1.0761    0.0003 C   0  0  0

+   -1.4068    0.4904    0.0053 C   0  0  0

+    3.6173   -0.0251   -0.0002 C   0  0  0

+   -2.8683    0.2993    0.0030 C   0  0  0

+    5.0851    0.1669   -0.0036 N   0  3  0

+   -3.7209    1.4061    0.0035 C   0  0  0

+   -3.4078   -0.9899   -0.0055 C   0  0  0

+    5.5522    1.2918   -0.0063 O   0  0  0

+    5.8257   -0.8001   -0.0036 O   0  5  0

+   -5.0877    1.2194    0.0009 C   0  0  0

+   -4.7761   -1.1610   -0.0081 C   0  0  0

+   -5.6146   -0.0599   -0.0023 C   0  0  0

+   -7.1089   -0.2553   -0.0046 C   0  0  0

+    1.3296   -2.4513    0.0000 H   0  0  0

+    0.7828    1.7317    0.0000 H   0  0  0

+   -0.9886   -1.5340    0.0000 H   0  0  0

+    3.7251   -2.1258    0.0000 H   0  0  0

+    3.1809    2.0331    0.0000 H   0  0  0

+   -1.0087    1.4491    0.0000 H   0  0  0

+   -3.3269    2.3664    0.0000 H   0  0  0

+   -2.7801   -1.8166    0.0000 H   0  0  0

+   -5.7224    2.0407    0.0000 H   0  0  0

+   -5.1782   -2.1180    0.0000 H   0  0  0

+   -7.2435    0.7740    0.0000 H   0  0  0

+   -8.1382   -0.3899    0.0000 H   0  0  0

+   -6.9743   -1.2846    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  5  8  2  0

+  7  9  1  0

+  8 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  2  0

+ 10 14  1  0

+ 11 15  1  0

+ 12 16  2  0

+ 15 17  2  0

+ 17 18  1  0

+  6  8  1  0

+ 16 17  1  0

+  2 19  1  0

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+  4 21  1  0

+  5 22  1  0

+  6 23  1  0

+  7 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 18 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+38915-40-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 67 66                          1 V2000

+   -2.6800    1.3261   -0.3392 C   0  0  0

+   -4.0112    1.7031   -0.6168 C   0  0  0

+   -1.7834    2.2714    0.2168 C   0  0  0

+   -2.2674    0.0776   -0.5954 N   0  0  0

+   -4.3932    3.0233   -0.3233 C   0  0  0

+   -4.9087    0.8046   -1.1592 N   0  0  0

+   -2.1646    3.5182    0.4884 N   0  0  0

+   -0.4531    1.8663    0.4854 C   0  0  0

+   -1.0346   -0.3000   -0.3471 C   0  0  0

+   -3.4036    3.9382    0.2509 C   0  0  0

+   -5.6971    3.4884   -0.5651 C   0  0  0

+   -5.4003   -0.0231   -0.0495 C   0  0  0

+   -0.0938    0.5865    0.1977 C   0  0  0

+   -0.6628   -1.5749   -0.6228 O   0  0  0

+   -3.7984    5.2593    0.5408 C   0  0  0

+   -6.0151    4.7756   -0.2625 C   0  0  0

+   -6.4049   -1.0464   -0.5828 C   0  0  0

+   -1.8120   -2.2333   -1.1595 C   0  0  0

+   -5.0757    5.6501    0.2835 C   0  0  0

+   -6.9170   -1.9084    0.5730 C   0  0  0

+   -1.4589   -3.6839   -1.4938 C   0  0  0

+   -5.5496    7.2804    0.6459 Cl  0  0  0

+   -7.8815   -2.8910    0.0610 N   0  0  0

+   -2.6893   -4.3888   -2.0684 C   0  0  0

+   -8.3315   -3.6814    1.2145 C   0  0  0

+   -9.0472   -2.1318   -0.4111 C   0  0  0

+   -2.3362   -5.8395   -2.4027 C   0  0  0

+   -7.9112   -5.1407    1.0280 C   0  0  0

+   -9.5420   -2.7258   -1.7314 C   0  0  0

+   -8.4634   -6.1108    2.4438 Cl  0  0  0

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+ 32 66  1  0

+ 33 67  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4643-05-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+   -0.5733   -0.8094    0.0000 C   0  0  0

+   -2.0728   -0.6589    0.0000 C   0  0  0

+    0.1926    0.2553    0.0000 C   0  0  0

+   -2.4122    0.7292    0.0000 O   0  0  0

+    1.9199    0.0819    0.0000 Cl  0  0  0

+   -0.1208   -1.8131    0.0000 H   0  0  0

+   -3.1650   -0.7978    0.0000 H   0  0  0

+   -2.0582   -1.7598    0.0000 H   0  0  0

+   -0.2599    1.2590    0.0000 H   0  0  0

+   -2.6737    1.7987    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  1  0

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+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92134-96-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 33                          1 V2000

+   -1.4422    0.5098    0.6030 C   0  0  0

+   -2.3489   -0.5501    0.1223 N   0  0  0

+   -0.1251    0.4448   -0.1728 C   0  0  0

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+    2.0122   -0.8168   -0.4606 C   0  0  0

+    0.9230   -0.6792    1.6923 O   0  0  0

+    3.0029    0.1391    0.2071 C   0  0  0

+    2.5352   -2.1461   -0.4249 O   0  0  0

+    4.3315    0.1080   -0.5510 C   0  0  0

+    2.4730    1.4660    0.1852 O   0  0  0

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+    2.1018    2.3955    0.0000 H   0  0  0

+    5.9771    1.6956    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 30  1  0

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+ 16 32  1  0

+ 17 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55965-84-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -6.1257    0.8883    0.0177 C   0  0  0

+   -6.9221   -0.1528    0.3872 C   0  0  0

+   -4.6803    0.0951   -0.5121 S   0  0  0

+   -6.4755    2.5881    0.0600 Cl  0  0  0

+   -6.3940   -1.4212    0.2451 C   0  0  0

+   -5.1412   -1.5281   -0.2447 N   0  0  0

+   -7.0390   -2.4123    0.5525 O   0  0  0

+   -4.3624   -2.7449   -0.4882 C   0  0  0

+    7.7475    1.0369    0.0018 C   0  0  0

+    6.9583    0.0053    0.3680 N   0  0  0

+    9.0087    0.7404   -0.4813 C   0  0  0

+    7.3593    2.1919    0.0892 O   0  0  0

+    7.9291   -1.3656    0.0562 S   0  0  0

+    5.5960    0.0501    0.9050 C   0  0  0

+    9.3471   -0.5747   -0.5460 C   0  0  0

+   -7.9359   -0.0210    0.0000 H   0  0  0

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+ 14 21  1  0

+ 14 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+110-80-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.4832   -0.8955    0.1895 C   0  0  0

+   -0.4966    0.0597   -0.2222 O   0  0  0

+    1.8579   -0.4734   -0.3328 C   0  0  0

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+    2.1940    0.8114    0.1949 O   0  0  0

+   -2.8505    0.5961   -0.1138 C   0  0  0

+   -0.3452   -1.5013    0.0000 H   0  0  0

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+    2.8816   -0.5465    0.0000 H   0  0  0

+   -2.5535   -1.0287    0.0000 H   0  0  0

+   -1.2523   -1.2843    0.0000 H   0  0  0

+    2.4537    1.8043    0.0000 H   0  0  0

+   -2.1658    1.3606    0.0000 H   0  0  0

+   -3.6150    1.2808    0.0000 H   0  0  0

+   -3.5352   -0.1684    0.0000 H   0  0  0

+  1  2  1  0

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+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+90421-79-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+    1.2032   -0.4807    0.0414 C   0  0  0

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+    3.5485    0.1806   -0.1181 C   0  0  0

+    2.9545   -2.1291   -0.0004 C   0  0  0

+   -2.3699    0.1085    0.2299 C   0  0  0

+    3.9227   -1.1373   -0.0954 C   0  0  0

+   -3.6289   -0.7548    0.3323 C   0  0  0

+   -4.8639    0.1474    0.3740 C   0  0  0

+   -4.4532   -0.5328   -0.8137 O   0  0  0

+    0.9193   -2.5982    0.0000 H   0  0  0

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+    3.2509   -3.1354    0.0000 H   0  0  0

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+   -3.4525   -1.7889    0.0000 H   0  0  0

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+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+35077-51-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 45                          1 V2000

+    4.4729    0.3244   -0.2961 C   0  0  0

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+ 23 42  1  0

+ 23 43  1  0

+ 23 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5296-38-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+   -1.0103   -1.1039   -0.6618 C   0  0  0

+   -2.4323   -1.2100   -1.1493 C   0  0  0

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+   -3.2466   -1.6423    0.0000 H   0  0  0

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+    1.6193    0.6473    0.0000 H   0  0  0

+   -2.5916    1.4414    0.0000 H   0  0  0

+   -4.0969   -1.4208    0.0000 H   0  0  0

+   -4.0378    2.9169    0.0000 H   0  0  0

+   -5.5432    0.0559    0.0000 H   0  0  0

+   -5.6607    2.1171    0.0000 H   0  0  0

+    3.6660    1.0368    0.0000 H   0  0  0

+    2.6846    0.4597    0.0000 H   0  0  0

+    5.4666   -0.5170    0.0000 H   0  0  0

+    6.4549    0.7441    0.0000 H   0  0  0

+    6.2505    2.0256    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

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+  7 10  2  0

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+ 14 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 17 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+31464-26-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+   -2.2921   -0.9883   -0.1350 C   0  0  0

+   -1.6827   -1.5483    0.9844 C   0  0  0

+   -1.5371   -0.2670   -1.0552 C   0  0  0

+   -3.6596   -1.1552   -0.3376 N   0  0  0

+   -0.3305   -1.3904    1.1852 C   0  0  0

+   -0.1840   -0.1046   -0.8613 C   0  0  0

+   -4.6121   -0.2531    0.3143 C   0  0  0

+   -4.1457   -2.2329   -1.2027 C   0  0  0

+    0.4321   -0.6658    0.2624 C   0  0  0

+   -4.5784    1.1109   -0.3780 C   0  0  0

+    1.7730   -0.5070    0.4580 N   0  0  0

+   -5.5356    2.0174    0.2771 C   0  0  0

+    2.4744    0.1612   -0.3938 N   0  0  0

+   -6.2742    2.7169    0.7826 N   0  0  0

+    3.8181    0.3203   -0.1978 C   0  0  0

+    4.5813    1.0437   -1.1185 C   0  0  0

+    4.4340   -0.2346    0.9270 C   0  0  0

+    5.9359    1.2004   -0.9140 C   0  0  0

+    5.7900   -0.0696    1.1183 C   0  0  0

+    6.5401    0.6434    0.1998 C   0  0  0

+   -1.9561   -2.3918    0.0000 H   0  0  0

+   -1.9156    0.5349    0.0000 H   0  0  0

+    0.0456   -2.1934    0.0000 H   0  0  0

+    0.0862    0.7399    0.0000 H   0  0  0

+   -5.4669   -0.0173    0.0000 H   0  0  0

+   -5.0478   -1.0253    0.0000 H   0  0  0

+   -4.9540   -1.8683    0.0000 H   0  0  0

+   -4.5103   -3.0412    0.0000 H   0  0  0

+   -3.3374   -2.5975    0.0000 H   0  0  0

+   -3.7236    0.8751    0.0000 H   0  0  0

+   -4.1427    1.8831    0.0000 H   0  0  0

+    4.2061    1.8471    0.0000 H   0  0  0

+    4.1668   -1.0801    0.0000 H   0  0  0

+    6.2104    2.0435    0.0000 H   0  0  0

+    6.1681   -0.8716    0.0000 H   0  0  0

+    7.4268    0.6502    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+131-73-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+   -1.1969   -0.1777    0.6447 C   0  0  0

+   -1.3208   -1.2365   -0.2466 C   0  0  0

+   -2.2652    0.6876    0.8431 C   0  0  0

+   -0.0025    0.0127    1.3440 N   0  0  0

+   -2.5046   -1.4250   -0.9318 C   0  0  0

+   -0.1852   -2.1614   -0.4609 N   0  3  0

+   -3.4465    0.4931    0.1543 C   0  0  0

+   -2.1377    1.8172    1.7912 N   0  3  0

+    1.1948    0.1906    0.6462 C   0  0  0

+   -3.5664   -0.5615   -0.7318 C   0  0  0

+    0.2276   -2.3681   -1.5880 O   0  0  0

+    0.3365   -2.7158    0.4899 O   0  5  0

+   -1.5888    1.6513    2.8658 O   0  0  0

+   -2.5815    2.9125    1.4967 O   0  5  0

+    1.3262    1.2396   -0.2548 C   0  0  0

+    2.2588   -0.6780    0.8562 C   0  0  0

+   -4.8340   -0.7668   -1.4682 N   0  3  0

+    2.5114    1.4128   -0.9425 C   0  0  0

+    0.1971    2.1705   -0.4780 N   0  3  0

+    3.4408   -0.4990    0.1653 C   0  0  0

+    2.1255   -1.7937    1.8199 N   0  3  0

+   -5.7699   -0.0072   -1.2932 O   0  0  0

+   -4.9411   -1.6954   -2.2492 O   0  5  0

+    3.5664    0.5434   -0.7350 C   0  0  0

+   -0.2107    2.3734   -1.6076 O   0  0  0

+   -0.3241    2.7334    0.4680 O   0  5  0

+    1.5750   -1.6108    2.8909 O   0  0  0

+    2.5662   -2.8945    1.5418 O   0  5  0

+    4.8350    0.7322   -1.4739 N   0  3  0

+    5.7653   -0.0327   -1.2921 O   0  0  0

+    4.9487    1.6525   -2.2636 O   0  5  0

+   -0.1384    0.8953    0.0000 H   0  0  0

+   -2.7363   -2.2874    0.0000 H   0  0  0

+   -4.0935    1.1085    0.0000 H   0  0  0

+    2.7514    2.2729    0.0000 H   0  0  0

+    4.0817   -1.1208    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+ 21 27  2  0

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+ 29 30  2  0

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+  7 10  2  0

+ 20 24  1  0

+  4 32  1  0

+  5 33  1  0

+  7 34  1  0

+ 18 35  1  0

+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+29964-84-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 41                          1 V2000

+   -3.2560   -0.2342   -0.0400 O   0  0  0

+   -4.4773    0.3254    0.0705 C   0  0  0

+   -2.0668    0.5931    0.0582 C   0  0  0

+   -5.6809   -0.5119   -0.0288 C   0  0  0

+   -4.5831    1.5224    0.2524 O   0  0  0

+   -0.8220   -0.2823   -0.1002 C   0  0  0

+   -5.5497   -1.9961   -0.2543 C   0  0  0

+   -6.8867    0.0406    0.0803 C   0  0  0

+    0.4311    0.5895    0.0032 C   0  0  0

+    1.6758   -0.2860   -0.1552 C   0  0  0

+    2.9289    0.5858   -0.0518 C   0  0  0

+    4.1737   -0.2896   -0.2102 C   0  0  0

+    5.4268    0.5821   -0.1068 C   0  0  0

+    6.6716   -0.2933   -0.2652 C   0  0  0

+    7.9246    0.5785   -0.1617 C   0  0  0

+    6.6943   -1.3520    0.8391 C   0  0  0

+   -1.3060    1.4439    0.0000 H   0  0  0

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+   -5.4492   -3.1330    0.0000 H   0  0  0

+   -4.4128   -1.8956    0.0000 H   0  0  0

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+   -7.8172   -0.6203    0.0000 H   0  0  0

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+    2.1724    1.4404    0.0000 H   0  0  0

+    3.4129   -1.1404    0.0000 H   0  0  0

+    4.9301   -1.1443    0.0000 H   0  0  0

+    6.1876    1.4329    0.0000 H   0  0  0

+    4.6704    1.4368    0.0000 H   0  0  0

+    5.6644   -0.8301    0.0000 H   0  0  0

+    8.5764   -0.3584    0.0000 H   0  0  0

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+    7.2728    1.5154    0.0000 H   0  0  0

+    5.5532   -1.3765    0.0000 H   0  0  0

+    6.7188   -2.4931    0.0000 H   0  0  0

+    7.8354   -1.3275    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 37  1  0

+ 15 38  1  0

+ 15 39  1  0

+ 16 40  1  0

+ 16 41  1  0

+ 16 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+17573-23-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+   -0.3058   -0.2419    0.0466 C   0  0  0

+   -1.6791    0.0573   -0.0017 C   0  0  0

+    0.6365    0.8085    0.0901 C   0  0  0

+    0.1184   -1.5907    0.0454 C   0  0  0

+   -2.1024    1.4050   -0.0086 C   0  0  0

+   -2.6237   -0.9929   -0.0433 C   0  0  0

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+    1.4880   -1.8748    0.0933 C   0  0  0

+   -0.8498   -2.6220   -0.0032 C   0  0  0

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+   -3.4720    1.6815   -0.0563 C   0  0  0

+   -2.1715   -2.3346   -0.0378 C   0  0  0

+   -3.9834   -0.6748   -0.0900 C   0  0  0

+    2.4105   -0.8536    0.1431 C   0  0  0

+    3.0275    1.5457    0.1915 C   0  0  0

+   -4.3864    0.6471   -0.0956 C   0  0  0

+    3.8834   -1.1723    0.1972 C   0  0  0

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+    4.6705   -0.1208   -0.5817 C   0  0  0

+    0.8913    2.9321    0.0000 H   0  0  0

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+   -0.5367   -3.6290    0.0000 H   0  0  0

+   -1.4473    3.4444    0.0000 H   0  0  0

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+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7696-62-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -0.0513   -0.7693    0.0028 C   0  0  0

+    0.9323   -1.7589    0.0007 C   0  0  0

+    0.3043    0.5803    0.0031 C   0  0  0

+   -1.3591   -1.1206   -0.0013 O   0  0  0

+    2.2502   -1.4152   -0.0009 C   0  0  0

+    1.6167    0.9430    0.0015 C   0  0  0

+   -2.1128    0.0935    0.0022 C   0  0  0

+    2.6199   -0.0519   -0.0005 C   0  0  0

+   -3.6074   -0.2341   -0.0022 C   0  0  0

+    3.9071    0.2938   -0.0017 N   0  0  0

+   -4.4144    1.0657    0.0015 C   0  0  0

+    4.2217    1.4705   -0.0013 O   0  0  0

+   -5.9089    0.7381   -0.0028 C   0  0  0

+    0.6565   -2.7686    0.0000 H   0  0  0

+   -0.4403    1.3160    0.0000 H   0  0  0

+    2.9868   -2.1589    0.0000 H   0  0  0

+    1.8816    1.9557    0.0000 H   0  0  0

+   -1.1668    0.5415    0.0000 H   0  0  0

+   -2.4510    1.0841    0.0000 H   0  0  0

+   -4.5534   -0.6822    0.0000 H   0  0  0

+   -3.2691   -1.2247    0.0000 H   0  0  0

+   -3.4684    1.5138    0.0000 H   0  0  0

+   -4.7527    2.0563    0.0000 H   0  0  0

+   -6.1330    1.7606    0.0000 H   0  0  0

+   -6.9314    0.5140    0.0000 H   0  0  0

+   -5.6848   -0.2844    0.0000 H   0  0  0

+  1  2  2  0

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+  6  8  1  0

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+  9 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5447-99-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+   -0.1253   -0.3114   -0.3127 C   0  0  0

+   -1.4253    0.2348    0.2809 C   0  0  0

+    0.9805    0.5897    0.0212 N   0  3  0

+    0.1557   -1.6997    0.2657 C   0  0  0

+   -1.7063    1.6231   -0.2975 C   0  0  0

+   -2.5039   -0.6441   -0.0449 O   0  0  0

+    1.6224    1.1213   -0.8670 O   0  0  0

+    1.2580    0.8072    1.1871 O   0  5  0

+    1.4558   -2.2459   -0.3279 C   0  0  0

+   -0.9434   -0.9816    0.0000 H   0  0  0

+   -0.6072    0.9050    0.0000 H   0  0  0

+   -0.9019   -1.7003    0.0000 H   0  0  0

+   -0.0529   -2.7365    0.0000 H   0  0  0

+   -0.6697    1.8329    0.0000 H   0  0  0

+   -1.9161    2.6597    0.0000 H   0  0  0

+   -2.7429    1.4133    0.0000 H   0  0  0

+   -3.3238   -1.3122    0.0000 H   0  0  0

+    1.0462   -3.2209    0.0000 H   0  0  0

+    2.4308   -2.6555    0.0000 H   0  0  0

+    1.8654   -1.2709    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

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+  1 10  1  0

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+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7665-72-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+    1.7453    0.0168    0.0438 C   0  0  0

+    0.5349    0.2149   -0.6894 O   0  0  0

+    1.6617    0.7623    1.3773 C   0  0  0

+    1.9438   -1.4774    0.3064 C   0  0  0

+    2.9265    0.5533   -0.7672 C   0  0  0

+   -0.5255   -0.3037    0.1160 C   0  0  0

+   -1.8571   -0.1218   -0.6152 C   0  0  0

+   -2.9924   -0.6771    0.2471 C   0  0  0

+   -2.7135    0.7216    0.1577 O   0  0  0

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+    2.8834   -1.3526    0.0000 H   0  0  0

+    3.3185   -0.3097    0.0000 H   0  0  0

+    3.7895    0.9453    0.0000 H   0  0  0

+    2.5345    1.4163    0.0000 H   0  0  0

+   -0.9484   -1.1520    0.0000 H   0  0  0

+    0.1422   -0.9765    0.0000 H   0  0  0

+   -1.7065   -1.0576    0.0000 H   0  0  0

+   -3.9401   -0.6965    0.0000 H   0  0  0

+   -2.7692   -1.5983    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+  5 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+74339-98-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 47                          1 V2000

+    0.5614    0.3191    0.0492 C   0  0  0

+   -0.7331    0.8312    0.1076 C   0  0  0

+    1.5454    1.3839   -0.0208 C   0  0  0

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+   -2.9648   -2.6685    1.6436 O   0  0  0

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+ 23 39  1  0

+ 24 40  1  0

+ 25 41  1  0

+ 26 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+117467-28-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 69 72                          1 V2000

+    0.8839   -0.7072   -1.0473 N   0  0  0

+   -0.1528   -1.2695   -1.9261 C   0  0  1

+    1.6612    0.4492   -1.1969 C   0  0  0

+    0.5626   -1.5973   -0.1064 C   0  0  0

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+   -1.1799    0.1280   -2.4458 S   0  0  0

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+ 40 66  1  0

+ 40 67  1  0

+ 41 68  1  0

+ 41 69  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+797-63-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 54                          1 V2000

+    1.9323    0.1153   -0.2052 C   0  0  1

+    1.2611   -1.2666    0.0097 C   0  0  2

+    3.4076   -0.1664    0.0635 C   0  0  2

+    1.5811    0.5436   -1.6190 C   0  0  0

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+   -0.2376   -1.0347    0.1115 C   0  0  1

+    1.9409   -1.7459    1.2973 C   0  0  0

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+    4.0571    1.0220    0.6402 C   0  0  0

+    4.0656   -0.5545   -1.1442 O   0  0  0

+    0.0648    0.7773   -1.6469 C   0  0  0

+    1.8512    2.5320    0.4235 C   0  0  0

+   -0.7254   -0.4577   -1.2180 C   0  0  2

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+    4.5751    1.9699    1.1001 C   0  0  0

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+   -4.6931   -1.3664    0.0000 H   0  0  0

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+ 19 47  1  0

+ 19 48  1  0

+ 20 49  1  0

+ 21 50  1  0

+ 21 51  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6281-32-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+   -2.1090   -1.3387    0.0002 C   0  0  0

+   -3.4595   -0.8718    0.0011 O   0  0  0

+   -1.1700   -0.1600    0.0011 C   0  0  0

+    0.2249   -0.3466    0.0004 C   0  0  0

+   -1.6492    1.1193   -0.0032 C   0  0  0

+    1.0702    0.7909    0.0013 C   0  0  0

+    0.7910   -1.6318   -0.0007 C   0  0  0

+   -0.7627    2.1936   -0.0022 C   0  0  0

+    0.5364    2.0162    0.0023 N   0  0  0

+    2.4641    0.6065    0.0007 C   0  0  0

+    2.1453   -1.7704   -0.0009 C   0  0  0

+    2.9785   -0.6532   -0.0008 C   0  0  0

+   -2.5600   -2.2817    0.0000 H   0  0  0

+   -1.2231   -1.8934    0.0000 H   0  0  0

+   -4.4474   -0.5303    0.0000 H   0  0  0

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+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+580-16-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.2916    0.6426   -0.0028 C   0  0  0

+   -0.5674   -0.7477   -0.0005 C   0  0  0

+    1.0398    1.0868   -0.0024 C   0  0  0

+   -1.3665    1.5515    0.0004 C   0  0  0

+    0.5041   -1.6589    0.0017 C   0  0  0

+   -1.8341   -1.1741   -0.0009 N   0  0  0

+    2.0554    0.1733    0.0003 C   0  0  0

+   -2.6363    1.0480    0.0056 C   0  0  0

+    1.7834   -1.1984    0.0017 C   0  0  0

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+    2.5676   -1.8732    0.0000 H   0  0  0

+   -3.8046   -0.6980    0.0000 H   0  0  0

+    4.3265    0.9291    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  7  9  1  0

+  8 10  2  0

+  3 12  1  0

+  4 13  1  0

+  5 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2498-75-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.0098   -0.0040   -0.0022 C   0  0  0

+   -1.4586   -0.2538   -0.0015 C   0  0  0

+    0.4629    1.3815   -0.0003 C   0  0  0

+    0.8930   -1.0541    0.0012 C   0  0  0

+   -2.3471    0.8417    0.0009 C   0  0  0

+   -1.9624   -1.5556   -0.0029 C   0  0  0

+    1.8261    1.6541   -0.0003 C   0  0  0

+   -0.5143    2.4691    0.0022 C   0  0  0

+    2.2653   -0.7861    0.0005 C   0  0  0

+   -1.8352    2.2085    0.0022 C   0  0  0

+   -3.7284    0.6015    0.0015 C   0  0  0

+   -3.3239   -1.7590   -0.0018 C   0  0  0

+    2.7417    0.5989   -0.0022 C   0  0  0

+    3.2123   -1.8295    0.0045 C   0  0  0

+   -4.1980   -0.6796   -0.0003 C   0  0  0

+    4.1311    0.8378   -0.0023 C   0  0  0

+    4.5381   -1.5314    0.0043 C   0  0  0

+   -5.6847   -0.9266    0.0004 C   0  0  0

+    4.9919   -0.2134   -0.0041 C   0  0  0

+    0.5495   -2.0444    0.0000 H   0  0  0

+   -1.3074   -2.3740    0.0000 H   0  0  0

+    2.1652    2.6460    0.0000 H   0  0  0

+   -0.1826    3.4635    0.0000 H   0  0  0

+   -2.5134    3.0078    0.0000 H   0  0  0

+   -4.4003    1.4061    0.0000 H   0  0  0

+   -3.7038   -2.7360    0.0000 H   0  0  0

+    2.8962   -2.8289    0.0000 H   0  0  0

+    4.4976    1.8199    0.0000 H   0  0  0

+    5.2373   -2.3124    0.0000 H   0  0  0

+   -5.8565    0.1075    0.0000 H   0  0  0

+   -6.7188   -1.0984    0.0000 H   0  0  0

+   -5.5129   -1.9607    0.0000 H   0  0  0

+    6.0237   -0.0285    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  2  0

+ 13 16  1  0

+ 14 17  2  0

+ 15 18  1  0

+ 16 19  2  0

+  8 10  2  0

+  9 13  2  0

+ 12 15  1  0

+ 17 19  1  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3244-54-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.7372    0.4522   -0.0023 C   0  0  0

+   -0.7373    0.4520   -0.0010 C   0  0  0

+    1.1350    1.7973   -0.0006 C   0  0  0

+    1.6960   -0.5583    0.0004 C   0  0  0

+   -1.1353    1.7974    0.0014 C   0  0  0

+   -1.6956   -0.5583   -0.0016 C   0  0  0

+   -0.0001    2.5881    0.0016 N   0  0  0

+    2.4919    2.1068   -0.0010 C   0  0  0

+    3.0349   -0.2320   -0.0020 C   0  0  0

+   -2.4917    2.1068    0.0027 C   0  0  0

+   -3.0350   -0.2319    0.0001 C   0  0  0

+    3.4298    1.0971   -0.0029 C   0  0  0

+    4.0552   -1.3044    0.0008 N   0  3  0

+   -3.4299    1.0968    0.0016 C   0  0  0

+   -4.0552   -1.3043   -0.0006 N   0  3  0

+    5.2392   -1.0185   -0.0012 O   0  0  0

+    3.7108   -2.4726    0.0053 O   0  5  0

+   -5.2392   -1.0185    0.0009 O   0  0  0

+   -3.7108   -2.4726   -0.0027 O   0  5  0

+    1.4024   -1.5556    0.0000 H   0  0  0

+   -1.4019   -1.5556    0.0000 H   0  0  0

+    0.0000    3.6277    0.0000 H   0  0  0

+    2.7981    3.1003    0.0000 H   0  0  0

+   -2.7979    3.1003    0.0000 H   0  0  0

+    4.4421    1.3340    0.0000 H   0  0  0

+   -4.4422    1.3336    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

+  8 12  2  0

+  9 13  1  0

+ 10 14  1  0

+ 11 15  1  0

+ 13 16  2  0

+ 13 17  1  0

+ 15 18  2  0

+ 15 19  1  0

+  5  7  1  0

+  9 12  1  0

+ 11 14  2  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17075-03-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+    0.7831   -0.0055   -0.0022 C   0  0  0

+   -0.4672   -0.3792   -0.0017 C   0  0  0

+    1.1298    1.4282   -0.0010 C   0  0  0

+    1.8649   -1.0066    0.0023 C   0  0  0

+   -1.5437    0.6291   -0.0001 C   0  0  0

+   -0.8223   -1.8097   -0.0024 C   0  0  0

+    0.1760    2.3287    0.0008 C   0  0  0

+    2.5593    1.7851   -0.0015 C   0  0  0

+    1.5177   -2.4376    0.0076 C   0  0  0

+    3.1119   -0.5974    0.0018 C   0  0  0

+   -1.2405    1.9053    0.0009 C   0  0  0

+   -2.9347    0.1431    0.0010 C   0  0  0

+    0.2533   -2.8155   -0.0038 C   0  0  0

+   -2.0893   -2.1519   -0.0014 C   0  0  0

+    3.4629    0.8285   -0.0030 C   0  0  0

+   -2.2256    2.8357    0.0019 N   0  0  0

+   -3.1651   -1.1525    0.0004 C   0  0  0

+    0.4304    3.4002    0.0000 H   0  0  0

+    2.8685    2.8421    0.0000 H   0  0  0

+    2.3166   -3.1957    0.0000 H   0  0  0

+    3.9196   -1.3461    0.0000 H   0  0  0

+   -3.7732    0.8571    0.0000 H   0  0  0

+    0.0014   -3.8876    0.0000 H   0  0  0

+   -2.3537   -3.2210    0.0000 H   0  0  0

+    4.5278    1.1093    0.0000 H   0  0  0

+   -1.9710    3.9072    0.0000 H   0  0  0

+   -3.2808    2.5204    0.0000 H   0  0  0

+   -4.2094   -1.5022    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  8 15  2  0

+ 11 16  1  0

+ 12 17  2  0

+  7 11  1  0

+  9 13  2  0

+ 10 15  1  0

+ 14 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+74-96-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+   -1.2848    0.6981    0.0000 C   0  0  0

+   -2.2974   -0.4489    0.0000 C   0  0  0

+    0.5384   -0.0375    0.0000 Br  0  0  0

+   -0.6600    1.8507    0.0000 H   0  0  0

+   -2.3594    1.4491    0.0000 H   0  0  0

+   -3.2802    0.4188    0.0000 H   0  0  0

+   -3.1651   -1.4317    0.0000 H   0  0  0

+   -1.3146   -1.3166    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+503-30-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+    1.1226   -0.0001   -0.1537 C   0  0  0

+    0.0403   -1.0488    0.1650 C   0  0  0

+    0.0404    1.0488    0.1650 C   0  0  0

+   -0.9032    0.0001   -0.1324 O   0  0  0

+    1.8922   -0.7779    0.0000 H   0  0  0

+    1.8923    0.7776    0.0000 H   0  0  0

+   -0.7641   -1.7906    0.0000 H   0  0  0

+    0.7919   -1.8440    0.0000 H   0  0  0

+    0.7922    1.8439    0.0000 H   0  0  0

+   -0.7639    1.7907    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  4  1  0

+  1  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57835-92-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+   -0.3281    0.7959   -0.0157 C   0  0  0

+   -1.2555   -0.3480    0.0115 C   0  0  0

+    0.9694    0.6057   -0.0139 C   0  0  0

+   -0.9040    2.1531   -0.0510 C   0  0  0

+   -0.6797   -1.7054    0.0411 C   0  0  0

+   -2.5530   -0.1576    0.0089 C   0  0  0

+    1.5385   -0.7497    0.0149 C   0  0  0

+    1.8601    1.7828   -0.0419 C   0  0  0

+   -2.3722    2.2780   -0.0566 C   0  0  0

+   -0.1105    3.1965   -0.0756 C   0  0  0

+    0.7884   -1.8303    0.0417 C   0  0  0

+   -1.4735   -2.7486    0.0660 C   0  0  0

+   -3.1222    1.1977   -0.0214 C   0  0  0

+   -3.4440   -1.3346    0.0366 C   0  0  0

+    2.8860   -0.8912    0.0153 N   0  3  0

+    1.3511    2.9959   -0.0680 C   0  0  0

+   -2.9350   -2.5477    0.0642 C   0  0  0

+    3.4256   -1.5866   -0.8266 O   0  0  0

+    3.5578   -0.3230    0.8576 O   0  5  0

+    2.9111    1.6505    0.0000 H   0  0  0

+   -2.8230    3.2366    0.0000 H   0  0  0

+   -0.5153    4.1754    0.0000 H   0  0  0

+    1.2392   -2.7889    0.0000 H   0  0  0

+   -1.0689   -3.7276    0.0000 H   0  0  0

+   -4.1757    1.3083    0.0000 H   0  0  0

+   -4.4950   -1.2022    0.0000 H   0  0  0

+    1.9964    3.8360    0.0000 H   0  0  0

+   -3.5804   -3.3878    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

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+ 12 17  1  0

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+  7 11  2  0

+  9 13  2  0

+ 10 16  1  0

+ 14 17  2  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+61396-61-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+   -1.3622   -0.0772   -0.2322 C   0  0  0

+   -2.8182    0.0092    0.0411 C   0  0  0

+   -0.7200    0.9437   -0.9303 C   0  0  0

+   -0.6313   -1.1764    0.2131 C   0  0  0

+   -3.6167   -1.1287   -0.0562 C   0  0  0

+   -3.3908    1.2270    0.4016 C   0  0  0

+    0.6343    0.8584   -1.1814 C   0  0  0

+    0.7230   -1.2514   -0.0435 C   0  0  0

+   -4.9701   -1.0427    0.1996 C   0  0  0

+   -4.7456    1.3016    0.6552 C   0  0  0

+    1.3543   -0.2379   -0.7414 C   0  0  0

+   -5.5343    0.1702    0.5520 C   0  0  0

+    2.8329   -0.3257   -1.0190 C   0  0  0

+    3.6069    0.3233    0.1303 C   0  0  0

+    5.1081    0.2342   -0.1516 C   0  0  0

+    5.8821    0.8831    0.9976 C   0  0  0

+    5.7406   -0.5335    0.8744 O   0  0  0

+   -1.1835    1.8490    0.0000 H   0  0  0

+   -1.1364   -2.0592    0.0000 H   0  0  0

+   -3.1764   -2.0455    0.0000 H   0  0  0

+   -2.8223    2.0704    0.0000 H   0  0  0

+    1.1452    1.7379    0.0000 H   0  0  0

+    1.1919   -2.1539    0.0000 H   0  0  0

+   -5.5439   -1.8825    0.0000 H   0  0  0

+   -5.1912    2.2159    0.0000 H   0  0  0

+   -6.5476    0.2583    0.0000 H   0  0  0

+    2.5028   -1.2877    0.0000 H   0  0  0

+    3.6713   -0.9015    0.0000 H   0  0  0

+    3.9370    1.2853    0.0000 H   0  0  0

+    2.7685    0.8991    0.0000 H   0  0  0

+    4.7889    1.1999    0.0000 H   0  0  0

+    6.8852    1.0514    0.0000 H   0  0  0

+    5.4563    1.8068    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

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+  8 11  2  0

+ 10 12  2  0

+ 16 17  1  0

+  3 18  1  0

+  4 19  1  0

+  5 20  1  0

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+  7 22  1  0

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+  9 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7493-63-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -0.5329    0.5430    0.4970 C   0  0  0

+   -1.6260   -0.0909    0.0285 O   0  0  0

+   -0.6521    1.5781    1.1224 O   0  0  0

+    0.8059   -0.0218    0.2560 C   0  0  0

+   -2.9462    0.4627    0.2712 C   0  0  0

+    1.7585    0.7056   -0.4752 C   0  0  0

+    1.1382   -1.2832    0.7589 C   0  0  0

+   -3.9878   -0.4303   -0.3522 C   0  0  0

+    1.4440    1.9618   -0.9754 N   0  0  0

+    3.0182    0.1614   -0.6950 C   0  0  0

+    2.3919   -1.8054    0.5304 C   0  0  0

+   -3.6237   -1.5150   -0.9901 C   0  0  0

+    3.3284   -1.0868   -0.1965 C   0  0  0

+   -2.4368    1.2896    0.0000 H   0  0  0

+   -3.6846    1.0936    0.0000 H   0  0  0

+    0.4060   -1.9213    0.0000 H   0  0  0

+   -4.9241   -0.1721    0.0000 H   0  0  0

+    2.1420    2.6371    0.0000 H   0  0  0

+    0.5101    2.2286    0.0000 H   0  0  0

+    3.7590    0.7895    0.0000 H   0  0  0

+    2.5177   -2.7684    0.0000 H   0  0  0

+   -4.2666   -2.2430    0.0000 H   0  0  0

+   -2.6718   -1.7077    0.0000 H   0  0  0

+    4.2452   -1.4074    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  1  0

+  6  4  2  0

+  7  4  1  0

+  8  5  1  0

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+ 12  8  2  0

+ 13 10  2  0

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+  5 14  1  0

+  5 15  1  0

+  7 16  1  0

+  8 17  1  0

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+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+504-29-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.8999   -0.0391    0.0020 C   0  0  0

+   -0.1886   -1.2349    0.0013 C   0  0  0

+   -0.2647    1.1226    0.0011 N   0  0  0

+   -2.2897   -0.0642   -0.0022 N   0  0  0

+    1.1938   -1.1952   -0.0004 C   0  0  0

+    1.0532    1.1906   -0.0005 C   0  0  0

+    1.8213    0.0438   -0.0013 C   0  0  0

+   -0.6884   -2.1438    0.0000 H   0  0  0

+   -2.8244    0.8246    0.0000 H   0  0  0

+   -2.7920   -0.9717    0.0000 H   0  0  0

+    1.7495   -2.0710    0.0000 H   0  0  0

+    1.5179    2.1179    0.0000 H   0  0  0

+    2.8566    0.1067    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  6  7  2  0

+  2  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+123-72-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+   -0.1429   -0.4927   -0.2579 C   0  0  0

+   -1.2411    0.5326    0.0312 C   0  0  0

+    1.1793    0.2153   -0.4046 C   0  0  0

+   -2.5835   -0.1862    0.1801 C   0  0  0

+    2.0929   -0.0517    0.3387 O   0  0  0

+   -0.9964   -1.2269    0.0000 H   0  0  0

+    0.4937   -1.4213    0.0000 H   0  0  0

+   -0.3876    1.2668    0.0000 H   0  0  0

+   -1.8777    1.4612    0.0000 H   0  0  0

+    1.0628    1.3351    0.0000 H   0  0  0

+   -3.1150    0.8063    0.0000 H   0  0  0

+   -3.5760   -0.7177    0.0000 H   0  0  0

+   -2.0520   -1.1787    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  2  0

+  1  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2873-97-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+    0.8028   -1.2037    0.0575 C   0  0  0

+   -0.3777   -0.6760    0.7461 N   0  0  0

+    1.3619   -0.1372   -0.8864 C   0  0  0

+    1.8683   -1.5814    1.0885 C   0  0  0

+    0.4111   -2.4436   -0.7488 C   0  0  0

+   -1.3993   -0.1611    0.0337 C   0  0  0

+    1.5476    1.1539   -0.1317 C   0  0  0

+   -2.5262    0.4843    0.7248 C   0  0  0

+   -1.3896   -0.2299   -1.1804 O   0  0  0

+    2.2497    2.3154   -0.7868 C   0  0  0

+    1.1338    1.2579    0.9980 O   0  0  0

+   -3.5344    0.9925    0.0218 C   0  0  0

+   -0.7653   -1.4917    0.0000 H   0  0  0

+    1.9281   -0.8408    0.0000 H   0  0  0

+    2.2329    0.1014    0.0000 H   0  0  0

+    1.5666   -2.4326    0.0000 H   0  0  0

+    2.7195   -1.8831    0.0000 H   0  0  0

+    2.1700   -0.7302    0.0000 H   0  0  0

+   -0.4501   -2.1715    0.0000 H   0  0  0

+    0.1390   -3.3048    0.0000 H   0  0  0

+    1.2723   -2.7157    0.0000 H   0  0  0

+   -2.0984    1.2797    0.0000 H   0  0  0

+    3.0226    1.8482    0.0000 H   0  0  0

+    2.7169    3.0883    0.0000 H   0  0  0

+    1.4768    2.7826    0.0000 H   0  0  0

+   -3.5856    1.8942    0.0000 H   0  0  0

+   -4.2897    0.4973    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+  3  7  1  0

+  6  8  1  0

+  6  9  2  0

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+  8 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+24934-91-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+    0.9422    0.0393   -0.0940 P   0  0  0

+    1.1522   -1.2618   -1.0187 O   0  0  0

+    0.9655    1.3607   -1.0136 O   0  0  0

+   -0.9244   -0.0955    0.9021 S   0  0  0

+    2.3128    0.1344    1.1650 S   0  0  0

+    1.1802   -2.3907   -0.1431 C   0  0  0

+    0.7954    2.4767   -0.1374 C   0  0  0

+   -2.0457   -0.0563   -0.5233 C   0  0  0

+    1.3782   -3.6672   -0.9629 C   0  0  0

+    0.8084    3.7715   -0.9524 C   0  0  0

+   -3.7516   -0.1596    0.0511 Cl  0  0  0

+    0.3004   -1.9594    0.0000 H   0  0  0

+    0.3911   -2.9715    0.0000 H   0  0  0

+   -0.0737    2.9290    0.0000 H   0  0  0

+   -0.0014    1.9065    0.0000 H   0  0  0

+   -1.5531    0.7907    0.0000 H   0  0  0

+   -2.5597    0.7778    0.0000 H   0  0  0

+    0.4100   -3.8174    0.0000 H   0  0  0

+    1.5284   -4.6354    0.0000 H   0  0  0

+    2.3464   -3.5170    0.0000 H   0  0  0

+    1.7882    3.7617    0.0000 H   0  0  0

+    0.8182    4.7513    0.0000 H   0  0  0

+   -0.1714    3.7813    0.0000 H   0  0  0

+  1  2  1  0

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+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+618-46-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.7982    0.6734   -0.0012 C   0  0  0

+   -3.3153   -0.1705   -0.0017 Cl  0  0  0

+   -1.7789    1.8863    0.0044 O   0  0  0

+   -0.5343   -0.0834   -0.0015 C   0  0  0

+    0.6889    0.5926   -0.0011 C   0  0  0

+   -0.5527   -1.4814    0.0037 C   0  0  0

+    1.8690   -0.1237   -0.0013 C   0  0  0

+    0.6341   -2.1835    0.0034 C   0  0  0

+    3.3901    0.7130   -0.0003 Cl  0  0  0

+    1.8420   -1.5082   -0.0020 C   0  0  0

+    0.7101    1.6358    0.0000 H   0  0  0

+   -1.4624   -1.9923    0.0000 H   0  0  0

+    0.6214   -3.2268    0.0000 H   0  0  0

+    2.7368   -2.0449    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  6  2  0

+  9  7  1  0

+ 10  7  2  0

+  8 10  1  0

+  5 11  1  0

+  6 12  1  0

+  8 13  1  0

+ 10 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+58775-50-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 51                          1 V2000

+    2.4450    0.3660    0.1806 C   0  0  0

+    2.0732   -0.9442    0.4695 C   0  0  0

+    3.9483    0.3814    0.0021 C   0  0  1

+    1.4950    1.3625    0.0997 C   0  0  0

+    0.7365   -1.2434    0.7115 C   0  0  0

+    3.1529   -1.7721    0.4545 O   0  0  0

+    4.3557   -1.0018    0.6005 C   0  0  1

+    4.2724    0.1819   -1.4666 C   0  0  0

+    4.5941    1.5012    0.6113 O   0  0  0

+    0.1474    1.0476    0.3090 C   0  0  0

+    1.8639    2.6379   -0.1800 O   0  0  0

+   -0.2436   -0.2556    0.6568 C   0  0  0

+    5.3118   -1.4629   -0.3731 O   0  0  0

+    5.0377   -0.8831   -1.5629 C   0  0  0

+   -0.9041    2.0728    0.1587 C   0  0  0

+   -1.5058   -0.5944    0.9428 O   0  0  0

+   -2.2709    1.5170    0.0510 C   0  0  0

+   -0.6679    3.2672    0.1262 O   0  0  0

+   -2.4724    0.1875    0.4509 C   0  0  0

+   -3.3256    2.2979   -0.4300 C   0  0  0

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+   -4.5885    1.7397   -0.5474 C   0  0  0

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+   -3.7885   -2.6719   -0.4866 C   0  0  0

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+   -2.0569   -3.8038    0.8102 C   0  0  0

+    0.4562   -2.2019    0.0000 H   0  0  0

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+   -4.6613   -3.1571    0.0000 H   0  0  0

+   -3.6228   -4.7495    0.0000 H   0  0  0

+   -2.4107   -5.4744    0.0000 H   0  0  0

+   -1.6858   -4.2623    0.0000 H   0  0  0

+   -2.2824   -4.7766    0.0000 H   0  0  0

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+  6  7  1  0

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+ 29 45  1  0

+ 29 46  1  0

+ 29 47  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6334-18-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -2.4574   -0.7009    0.0005 C   0  0  0

+   -3.5937   -0.2773    0.0010 O   0  0  0

+   -1.3234    0.2357    0.0015 C   0  0  0

+   -0.0105   -0.2492    0.0009 C   0  0  0

+   -1.5514    1.6161   -0.0028 C   0  0  0

+    0.2863   -1.9596   -0.0010 Cl  0  0  0

+    1.0489    0.6385    0.0013 C   0  0  0

+   -0.4840    2.4879   -0.0024 C   0  0  0

+    2.6791    0.0417    0.0000 Cl  0  0  0

+    0.8126    2.0023    0.0024 C   0  0  0

+   -2.2841   -1.7303    0.0000 H   0  0  0

+   -2.5279    1.9849    0.0000 H   0  0  0

+   -0.6537    3.5179    0.0000 H   0  0  0

+    1.6163    2.6684    0.0000 H   0  0  0

+  2  1  2  0

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+ 10  7  2  0

+  8 10  1  0

+  1 11  1  0

+  5 12  1  0

+  8 13  1  0

+ 10 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+112-95-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 62 61                          1 V2000

+    0.6222   -0.4450   -0.0049 C   0  0  0

+   -0.6222    0.4450    0.0049 C   0  0  0

+    1.8762    0.4316    0.0047 C   0  0  0

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+    9.3715    0.3917    0.0043 C   0  0  0

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+ 20 60  1  0

+ 20 61  1  0

+ 20 62  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+127-47-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 56                          1 V2000

+    4.6438   -0.2457   -0.2116 C   0  0  0

+    5.5159    0.4606    0.7852 C   0  0  0

+    4.9334   -1.4240   -0.7345 C   0  0  0

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+    4.6418    1.0634    1.8867 C   0  0  0

+    6.1665   -2.2078   -0.3904 C   0  0  0

+    3.9711   -2.0147   -1.7325 C   0  0  0

+    2.2376    0.1025    0.0063 C   0  0  0

+    7.1993   -1.2981    0.2778 C   0  0  0

+    1.0390    0.7292   -0.3901 C   0  0  0

+   -0.1270    0.4268    0.2404 C   0  0  0

+    1.0498    1.7345   -1.5127 C   0  0  0

+   -1.3256    1.0535   -0.1559 C   0  0  0

+   -2.4888    0.7518    0.4730 C   0  0  0

+   -3.7318    1.4017    0.0620 C   0  0  0

+   -4.8770    1.1046    0.6813 C   0  0  0

+   -3.7210    2.4070   -1.0607 C   0  0  0

+   -6.0077    0.4720   -0.0883 C   0  0  0

+   -6.5292   -0.6583    0.6592 O   0  0  0

+   -7.6104   -1.3167    0.2131 C   0  0  0

+   -8.2055   -2.4317    1.0339 C   0  0  0

+   -8.1066   -1.0155   -0.8466 O   0  0  0

+    3.5057    1.3200    0.0000 H   0  0  0

+    7.4071   -0.3180    0.0000 H   0  0  0

+    6.7616    0.3626    0.0000 H   0  0  0

+    7.0452    1.0587    0.0000 H   0  0  0

+    6.8074    2.3405    0.0000 H   0  0  0

+    5.5256    2.1027    0.0000 H   0  0  0

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+    5.6011   -2.9358    0.0000 H   0  0  0

+    6.8381   -2.8392    0.0000 H   0  0  0

+    3.4889   -1.2291    0.0000 H   0  0  0

+    3.1855   -2.4969    0.0000 H   0  0  0

+    4.4533   -2.8003    0.0000 H   0  0  0

+    2.1327   -0.8133    0.0000 H   0  0  0

+    7.8100   -1.9886    0.0000 H   0  0  0

+    7.8885   -0.6859    0.0000 H   0  0  0

+   -0.2319   -0.4890    0.0000 H   0  0  0

+    1.9716    1.7246    0.0000 H   0  0  0

+    1.0597    2.6563    0.0000 H   0  0  0

+    0.1280    1.7444    0.0000 H   0  0  0

+   -1.2207    1.9693    0.0000 H   0  0  0

+   -2.5937   -0.1640    0.0000 H   0  0  0

+   -5.2206    1.9600    0.0000 H   0  0  0

+   -2.7992    2.3971    0.0000 H   0  0  0

+   -3.7111    3.3288    0.0000 H   0  0  0

+   -4.6428    2.4169    0.0000 H   0  0  0

+   -6.1872    1.3762    0.0000 H   0  0  0

+   -6.9231    0.5807    0.0000 H   0  0  0

+   -9.0187   -1.9977    0.0000 H   0  0  0

+   -8.6395   -3.2449    0.0000 H   0  0  0

+   -7.3923   -2.8657    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  2  0

+  5 11  1  0

+ 10 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+ 13 15  1  0

+ 15 16  2  0

+ 16 17  1  0

+ 17 18  2  0

+ 17 19  1  0

+ 18 20  1  0

+ 20 21  1  0

+ 21 22  1  0

+ 22 23  1  0

+ 22 24  2  0

+  8 11  1  0

+  4 25  1  0

+  5 26  1  0

+  5 27  1  0

+  6 28  1  0

+  6 29  1  0

+  6 30  1  0

+  7 31  1  0

+  7 32  1  0

+  7 33  1  0

+  8 34  1  0

+  8 35  1  0

+  9 36  1  0

+  9 37  1  0

+  9 38  1  0

+ 10 39  1  0

+ 11 40  1  0

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+ 13 42  1  0

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+ 18 48  1  0

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+ 19 51  1  0

+ 20 52  1  0

+ 20 53  1  0

+ 23 54  1  0

+ 23 55  1  0

+ 23 56  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100-17-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.9134   -0.0299    0.0037 C   0  0  0

+   -0.3344   -1.2857    0.0033 C   0  0  0

+   -0.1178    1.1007    0.0023 C   0  0  0

+   -2.3874    0.1041   -0.0005 N   0  3  0

+    1.0409   -1.4134    0.0014 C   0  0  0

+    1.2584    0.9783    0.0005 C   0  0  0

+   -2.8984    1.2097   -0.0001 O   0  0  0

+   -3.0893   -0.8913   -0.0043 O   0  5  0

+    1.8416   -0.2802    0.0000 C   0  0  0

+    3.1951   -0.4032   -0.0014 O   0  0  0

+    3.7302    0.9218   -0.0027 C   0  0  0

+   -0.9332   -2.1322    0.0000 H   0  0  0

+   -0.5542    2.0412    0.0000 H   0  0  0

+    1.4746   -2.3552    0.0000 H   0  0  0

+    1.8547    1.8265    0.0000 H   0  0  0

+    4.6916    0.5335    0.0000 H   0  0  0

+    4.1185    1.8832    0.0000 H   0  0  0

+    2.7688    1.3101    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  1  0

+  6  9  2  0

+  2 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68053-32-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 40                          1 V2000

+   -1.6298   -0.1030    0.0680 C   0  0  2

+   -1.1540   -1.5299   -0.1234 C   0  0  2

+   -0.5859    0.9656   -0.1004 C   0  0  0

+   -1.3738   -0.9888    1.2899 C   0  0  0

+   -3.0506    0.2640   -0.2752 C   0  0  0

+    0.3100   -1.7296   -0.4733 C   0  0  1

+   -2.1362   -2.5764   -0.6534 C   0  0  0

+    0.7004    0.6491    0.0149 C   0  0  0

+   -0.9824    2.3434   -0.3895 C   0  0  0

+   -3.7827    0.7064    0.5773 O   0  0  0

+    1.1991   -0.7586    0.2984 C   0  0  2

+    0.6938   -3.0719   -0.1684 O   0  0  0

+    1.9051    1.5439   -0.1224 C   0  0  0

+   -2.1561    2.6507   -0.3848 O   0  0  0

+    2.6275   -0.7771   -0.2957 C   0  0  0

+    3.1482    0.6429    0.0487 C   0  0  0

+    4.2525    1.0607   -0.9243 C   0  0  0

+    3.6563    0.6969    1.4909 C   0  0  0

+   -2.4241   -0.7678    0.0000 H   0  0  0

+   -2.0621   -1.8124    0.0000 H   0  0  0

+   -3.4668   -0.7254    0.0000 H   0  0  0

+   -0.0549   -0.7202    0.0000 H   0  0  0

+   -2.9188   -1.8419    0.0000 H   0  0  0

+   -2.8707   -3.3590    0.0000 H   0  0  0

+   -1.3536   -3.3109    0.0000 H   0  0  0

+   -0.2326    3.1115    0.0000 H   0  0  0

+    1.6252   -1.7437    0.0000 H   0  0  0

+    0.9889   -4.1039    0.0000 H   0  0  0

+    2.6199    2.3446    0.0000 H   0  0  0

+    1.1810    2.3362    0.0000 H   0  0  0

+    2.4928   -1.8420    0.0000 H   0  0  0

+    3.6704   -1.0308    0.0000 H   0  0  0

+    4.6323    0.0568    0.0000 H   0  0  0

+    5.2564    1.4405    0.0000 H   0  0  0

+    3.8727    2.0646    0.0000 H   0  0  0

+    3.7697   -0.3704    0.0000 H   0  0  0

+    4.7236    0.8103    0.0000 H   0  0  0

+    3.5429    1.7642    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  2  0

+  3  9  1  0

+  5 10  2  0

+  6 11  1  0

+  6 12  1  0

+  8 13  1  0

+  9 14  2  0

+ 11 15  1  0

+ 13 16  1  0

+ 16 17  1  0

+ 16 18  1  0

+  2  4  1  0

+  8 11  1  0

+ 15 16  1  0

+  4 19  1  0

+  4 20  1  0

+  5 21  1  0

+  6 22  1  0

+  7 23  1  0

+  7 24  1  0

+  7 25  1  0

+  9 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 17 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+141-04-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 43                          1 V2000

+   -3.1169   -0.3248    0.1284 C   0  0  0

+   -4.3166    0.2772    0.1290 O   0  0  0

+   -1.8581    0.5038    0.1294 C   0  0  0

+   -3.0462   -1.5309    0.1321 O   0  0  0

+   -5.5294   -0.5211    0.1281 C   0  0  0

+   -0.6390   -0.4207    0.1284 C   0  0  0

+   -6.7485    0.4035    0.1291 C   0  0  0

+    0.6390    0.4205    0.1294 C   0  0  0

+   -6.7190    1.2876   -1.1193 C   0  0  0

+   -8.0265   -0.4377    0.1281 C   0  0  0

+    1.8581   -0.5041    0.1285 C   0  0  0

+    3.1169    0.3245    0.1294 C   0  0  0

+    4.3166   -0.2775    0.1288 O   0  0  0

+    3.0462    1.5307    0.1307 O   0  0  0

+    5.5294    0.5208    0.1297 C   0  0  0

+    6.7485   -0.4038    0.1288 C   0  0  0

+    6.7191   -1.2852   -1.1215 C   0  0  0

+    8.0265    0.4374    0.1298 C   0  0  0

+   -1.0777    1.3214    0.0000 H   0  0  0

+   -2.5823    1.3716    0.0000 H   0  0  0

+   -6.3098   -1.3387    0.0000 H   0  0  0

+   -4.8052   -1.3889    0.0000 H   0  0  0

+   -1.4194   -1.2383    0.0000 H   0  0  0

+    0.0852   -1.2885    0.0000 H   0  0  0

+   -5.7280    0.8893    0.0000 H   0  0  0

+    1.4194    1.2381    0.0000 H   0  0  0

+   -0.0852    1.2883    0.0000 H   0  0  0

+   -5.5894    1.2499    0.0000 H   0  0  0

+   -6.6813    2.4172    0.0000 H   0  0  0

+   -7.8486    1.3253    0.0000 H   0  0  0

+   -8.6479    0.5064    0.0000 H   0  0  0

+   -8.9706   -1.0591    0.0000 H   0  0  0

+   -7.4051   -1.3818    0.0000 H   0  0  0

+    1.0777   -1.3217    0.0000 H   0  0  0

+    2.5823   -1.3719    0.0000 H   0  0  0

+    6.3098    1.3384    0.0000 H   0  0  0

+    4.8052    1.3886    0.0000 H   0  0  0

+    5.7280   -0.8896    0.0000 H   0  0  0

+    5.5895   -1.2475    0.0000 H   0  0  0

+    6.6814   -2.4148    0.0000 H   0  0  0

+    7.8487   -1.3229    0.0000 H   0  0  0

+    8.6479   -0.5067    0.0000 H   0  0  0

+    8.9706    1.0588    0.0000 H   0  0  0

+    7.4051    1.3815    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  7 10  1  0

+  8 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 12 14  2  0

+ 13 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+ 16 18  1  0

+  3 19  1  0

+  3 20  1  0

+  5 21  1  0

+  5 22  1  0

+  6 23  1  0

+  6 24  1  0

+  7 25  1  0

+  8 26  1  0

+  8 27  1  0

+  9 28  1  0

+  9 29  1  0

+  9 30  1  0

+ 10 31  1  0

+ 10 32  1  0

+ 10 33  1  0

+ 11 34  1  0

+ 11 35  1  0

+ 15 36  1  0

+ 15 37  1  0

+ 16 38  1  0

+ 17 39  1  0

+ 17 40  1  0

+ 17 41  1  0

+ 18 42  1  0

+ 18 43  1  0

+ 18 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+105836-99-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.6754   -0.2070   -0.0033 C   0  0  0

+   -1.1223   -1.5665   -0.0023 C   0  0  0

+   -0.8641    0.8453   -0.0035 N   0  0  0

+   -3.0778   -0.0459    0.0017 C   0  0  0

+    0.1932   -1.7535   -0.0010 N   0  0  0

+   -2.0139   -2.6609   -0.0022 C   0  0  0

+    0.4512    0.6584   -0.0027 C   0  0  0

+   -3.8783   -1.1420    0.0074 C   0  0  0

+   -3.6717    1.3100    0.0013 N   0  3  0

+    1.0044   -0.7015   -0.0006 C   0  0  0

+   -3.3522   -2.4351   -0.0031 C   0  0  0

+    1.3430    1.7527   -0.0026 C   0  0  0

+   -4.8823    1.4446    0.0056 O   0  0  0

+   -2.9499    2.2910   -0.0034 O   0  5  0

+    2.4068   -0.8626    0.0006 C   0  0  0

+    2.6813    1.5266   -0.0016 C   0  0  0

+    3.2073    0.2335    0.0007 C   0  0  0

+    4.6765    0.0530    0.0020 N   0  3  0

+    5.4095    1.0257    0.0021 O   0  0  0

+    5.1523   -1.0682    0.0029 O   0  5  0

+   -1.6553   -3.6136    0.0000 H   0  0  0

+   -4.8887   -1.0179    0.0000 H   0  0  0

+   -3.9889   -3.2293    0.0000 H   0  0  0

+    0.9846    2.7055    0.0000 H   0  0  0

+    2.8152   -1.7951    0.0000 H   0  0  0

+    3.3182    2.3208    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+  9 13  2  0

+  9 14  1  0

+ 10 15  1  0

+ 12 16  2  0

+ 15 17  2  0

+ 17 18  1  0

+ 18 19  2  0

+ 18 20  1  0

+  7 10  1  0

+  8 11  1  0

+ 16 17  1  0

+  6 21  1  0

+  8 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+95-80-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.7546    0.7435    0.0019 C   0  0  0

+   -1.1412   -0.5912    0.0004 C   0  0  0

+    0.5934    1.0740    0.0018 C   0  0  0

+   -1.7216    1.7514   -0.0023 N   0  0  0

+   -0.1852   -1.5889   -0.0008 C   0  0  0

+   -2.6046   -0.9509    0.0005 C   0  0  0

+    1.5507    0.0697    0.0002 C   0  0  0

+    1.1572   -1.2634   -0.0009 C   0  0  0

+    2.9083    0.3979   -0.0004 N   0  0  0

+    0.8859    2.0743    0.0000 H   0  0  0

+   -1.4311    2.7523    0.0000 H   0  0  0

+   -2.7336    1.5026    0.0000 H   0  0  0

+   -0.4776   -2.5892    0.0000 H   0  0  0

+   -2.8534    0.0611    0.0000 H   0  0  0

+   -3.6166   -1.1997    0.0000 H   0  0  0

+   -2.3558   -1.9629    0.0000 H   0  0  0

+    1.8758   -2.0182    0.0000 H   0  0  0

+    3.6269   -0.3569    0.0000 H   0  0  0

+    3.2027    1.3976    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

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+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+74-11-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -1.1503    0.0225   -0.0010 C   0  0  0

+   -2.6268    0.0360   -0.0007 C   0  0  0

+   -0.4380    1.2242    0.0007 C   0  0  0

+   -0.4602   -1.1915    0.0028 C   0  0  0

+   -3.3110   -1.1245   -0.0024 O   0  0  0

+   -3.2246    1.0935    0.0010 O   0  0  0

+    0.9405    1.2050    0.0008 C   0  0  0

+    0.9188   -1.1975    0.0030 C   0  0  0

+    1.6193   -0.0027   -0.0007 C   0  0  0

+    3.3552   -0.0185   -0.0010 Cl  0  0  0

+   -0.9460    2.1304    0.0000 H   0  0  0

+   -0.9846   -2.0883    0.0000 H   0  0  0

+   -3.8386   -2.0194    0.0000 H   0  0  0

+    1.4714    2.0980    0.0000 H   0  0  0

+    1.4333   -2.1001    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  7  9  1  0

+  9 10  1  0

+  8  9  2  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  7 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+610-30-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.4607    0.4995    0.0175 C   0  0  0

+   -0.8984   -0.8253   -0.0440 C   0  0  0

+    0.8903    0.7755    0.0432 C   0  0  0

+   -1.4445    1.6050    0.0489 N   0  3  0

+    0.0364   -1.8616   -0.0790 C   0  0  0

+   -2.3439   -1.1286   -0.0713 C   0  0  0

+    1.8115   -0.2566    0.0081 C   0  0  0

+   -1.3811    2.5002   -0.7746 O   0  0  0

+   -2.3174    1.6195    0.8982 O   0  5  0

+    1.3849   -1.5712   -0.0528 C   0  0  0

+   -2.7658   -2.4055    0.0077 O   0  0  0

+   -3.1521   -0.2266   -0.1649 O   0  0  0

+    3.2599    0.0473    0.0355 N   0  3  0

+    4.0730   -0.8590    0.0048 O   0  0  0

+    3.6385    1.2037    0.0887 O   0  5  0

+    1.2160    1.7574    0.0000 H   0  0  0

+   -0.2815   -2.8461    0.0000 H   0  0  0

+    2.0783   -2.3390    0.0000 H   0  0  0

+   -3.0904   -3.3878    0.0000 H   0  0  0

+  1  2  1  0

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+ 13 15  1  0

+  7 10  2  0

+  3 16  1  0

+  5 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+80-52-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 34                          1 V2000

+    2.1565    0.0309    0.0144 C   0  0  0

+    0.7200    0.0107   -0.5119 C   0  0  0

+    2.8728    1.2786   -0.5060 C   0  0  0

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+    2.8648   -1.1696   -0.4493 N   0  0  0

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+   -3.6070   -0.0272   -0.5610 C   0  0  0

+   -2.1874    0.0148    1.4340 N   0  0  0

+    1.2664   -0.9179    0.0000 H   0  0  0

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+ 12 33  1  0

+ 12 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2475-46-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 40                          1 V2000

+    0.3977    0.1672    0.1707 C   0  0  0

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+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+115664-49-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 40                          1 V2000

+   -0.6520    0.7643    0.1143 C   0  0  0

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+ 24 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+148193-34-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    1.3426    0.2131   -0.0329 C   0  0  0

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+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105-74-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 74 73                          1 V2000

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+ 25 67  1  0

+ 26 68  1  0

+ 26 69  1  0

+ 27 70  1  0

+ 27 71  1  0

+ 28 72  1  0

+ 28 73  1  0

+ 28 74  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1070-13-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+    0.6765   -0.6641   -0.1043 C   0  0  0

+   -0.6642   -0.2407   -0.6466 C   0  0  0

+    1.7013    0.3403    0.1785 C   0  0  0

+    0.9268   -1.9552    0.1231 C   0  0  0

+   -1.6201    0.0360    0.5156 C   0  0  0

+    1.4720    1.5145   -0.0235 O   0  0  0

+   -2.9813    0.4659   -0.0350 C   0  0  0

+    0.0829    0.4544    0.0000 H   0  0  0

+   -0.9006    0.7520    0.0000 H   0  0  0

+    2.6757    0.0375    0.0000 H   0  0  0

+    0.1564   -2.6243    0.0000 H   0  0  0

+    1.8915   -2.2879    0.0000 H   0  0  0

+   -2.3672   -0.6591    0.0000 H   0  0  0

+   -1.3837   -0.9567    0.0000 H   0  0  0

+   -2.6740    1.4389    0.0000 H   0  0  0

+   -3.9543    0.7732    0.0000 H   0  0  0

+   -3.2886   -0.5071    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+226-36-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -1.3809   -0.2125   -0.0013 C   0  0  0

+   -2.8443   -0.3177   -0.0013 C   0  0  0

+   -0.7768    1.0699    0.0010 C   0  0  0

+   -0.5816   -1.3523    0.0023 C   0  0  0

+   -3.6107    0.8691    0.0009 C   0  0  0

+   -3.4888   -1.5552   -0.0040 C   0  0  0

+    0.5493    1.1864    0.0007 N   0  0  0

+   -1.5857    2.2329    0.0032 C   0  0  0

+    0.8070   -1.1836    0.0021 C   0  0  0

+   -2.9318    2.1600    0.0028 C   0  0  0

+   -5.0085    0.7837    0.0009 C   0  0  0

+   -4.8545   -1.6070   -0.0044 C   0  0  0

+    1.3449    0.1279   -0.0013 C   0  0  0

+    1.6953   -2.3403    0.0062 C   0  0  0

+   -5.6106   -0.4415   -0.0013 C   0  0  0

+    2.8053    0.2928   -0.0016 C   0  0  0

+    3.0352   -2.1833    0.0063 C   0  0  0

+    3.6310   -0.8514   -0.0038 C   0  0  0

+    3.3847    1.5637   -0.0002 C   0  0  0

+    5.0237   -0.6908   -0.0041 C   0  0  0

+    4.7452    1.6881   -0.0010 C   0  0  0

+    5.5611    0.5636   -0.0022 C   0  0  0

+   -1.0083   -2.3099    0.0000 H   0  0  0

+   -2.9281   -2.4410    0.0000 H   0  0  0

+   -1.1255    3.1748    0.0000 H   0  0  0

+   -3.4978    3.0424    0.0000 H   0  0  0

+   -5.5896    1.6562    0.0000 H   0  0  0

+   -5.3374   -2.5375    0.0000 H   0  0  0

+    1.2874   -3.3060    0.0000 H   0  0  0

+   -6.6571   -0.5037    0.0000 H   0  0  0

+    3.6557   -3.0283    0.0000 H   0  0  0

+    2.7780    2.4187    0.0000 H   0  0  0

+    5.6501   -1.5314    0.0000 H   0  0  0

+    5.1784    2.6428    0.0000 H   0  0  0

+    6.6029    0.6802    0.0000 H   0  0  0

+  1  2  2  0

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+  8 10  1  0

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+ 15 30  1  0

+ 17 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1817-73-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.1301    1.1424   -0.0017 C   0  0  0

+   -1.8907   -0.0108   -0.0223 C   0  0  0

+    0.2558    1.0581    0.0145 C   0  0  0

+   -1.7918    2.4664   -0.0033 N   0  3  0

+   -1.2738   -1.2480   -0.0266 C   0  0  0

+    0.8732   -0.1874    0.0101 C   0  0  0

+    1.0280    2.2224    0.0348 N   0  0  0

+   -2.6151    2.7368    0.8526 O   0  0  0

+   -1.5130    3.2856   -0.8604 O   0  5  0

+    0.1064   -1.3363   -0.0105 C   0  0  0

+   -2.0924   -2.4811   -0.0481 N   0  3  0

+    2.7602   -0.3087    0.0328 Br  0  0  0

+   -1.5504   -3.5719   -0.0520 O   0  0  0

+   -3.3079   -2.4051   -0.0620 O   0  5  0

+   -2.9259    0.0517    0.0000 H   0  0  0

+    2.0631    2.1581    0.0000 H   0  0  0

+    0.5661    3.1509    0.0000 H   0  0  0

+    0.5660   -2.2659    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+ 11 14  1  0

+  6 10  2  0

+  2 15  1  0

+  7 16  1  0

+  7 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+556-52-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+   -0.3000   -0.0698   -0.5311 C   0  0  0

+   -1.5974   -0.6784    0.0050 C   0  0  0

+   -1.2786    0.7055    0.1641 O   0  0  0

+    0.8518   -0.4069    0.4179 C   0  0  0

+    2.0635    0.1615   -0.0829 O   0  0  0

+    0.1612    0.8218    0.0000 H   0  0  0

+   -2.6012   -0.6736    0.0000 H   0  0  0

+   -1.3813   -1.6587    0.0000 H   0  0  0

+    0.3125   -1.2535    0.0000 H   0  0  0

+    1.5145   -1.1608    0.0000 H   0  0  0

+    2.9723    0.5878    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  2  3  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4548-53-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 47                          1 V2000

+   -4.3095    3.0474    0.1198 C   0  0  0

+   -5.0105    1.8231    0.2549 C   0  0  0

+   -2.9112    3.0375   -0.0471 C   0  0  0

+   -5.0239    4.2558    0.1606 C   0  0  0

+   -4.2978    0.6089    0.2205 C   0  0  0

+   -6.4053    1.8413    0.4215 C   0  0  0

+   -2.2357    1.8619   -0.0786 C   0  0  0

+   -2.0363    4.5576   -0.2160 S   0  0  0

+   -6.3754    4.2361    0.3287 C   0  0  0

+   -2.9133    0.6350    0.0538 C   0  0  0

+   -4.9503   -0.5725    0.3485 O   0  0  0

+   -7.0653    3.0321    0.4511 C   0  0  0

+   -2.1470    4.9165   -1.5864 O   0  0  0

+   -2.4460    5.3628    0.8808 O   0  0  0

+   -0.5614    4.2620    0.0162 O   0  0  0

+   -2.2128   -0.5332    0.0189 N   0  0  0

+   -0.9322   -0.5130   -0.1352 N   0  0  0

+   -0.2294   -1.6851   -0.1702 C   0  0  0

+   -0.8949   -2.9072   -0.0394 C   0  0  0

+    1.1571   -1.6674   -0.3427 C   0  0  0

+   -0.1794   -4.0853   -0.0762 C   0  0  0

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+    1.1945   -4.0598   -0.2421 C   0  0  0

+   -1.0161   -5.6272    0.0891 S   0  0  0

+    1.9692   -5.3518   -0.2807 C   0  0  0

+   -1.0142   -6.2084   -1.2076 O   0  0  0

+   -0.4863   -6.2303    1.2616 O   0  0  0

+   -2.4738   -5.3224    0.4034 O   0  0  0

+   14.0890    1.5464   -0.2441 Na  0  3  0

+   22.6678    2.4837    0.4810 Na  0  3  0

+   -4.5159    5.1616    0.0000 H   0  0  0

+   -6.9383    0.9499    0.0000 H   0  0  0

+   -1.1972    1.8707    0.0000 H   0  0  0

+   -6.9027    5.1309    0.0000 H   0  0  0

+   -5.4524   -1.4816    0.0000 H   0  0  0

+   -8.1038    3.0395    0.0000 H   0  0  0

+   -1.9332   -2.9317    0.0000 H   0  0  0

+    2.8979   -2.8382    0.0000 H   0  0  0

+    2.7919   -0.8580    0.0000 H   0  0  0

+    2.3860    0.5535    0.0000 H   0  0  0

+    0.9745    0.1476    0.0000 H   0  0  0

+    1.0785   -5.8859    0.0000 H   0  0  0

+    2.5033   -6.2425    0.0000 H   0  0  0

+    2.8599   -4.8177    0.0000 H   0  0  0

+    0.4569    4.0579    0.0000 H   0  0  0

+   -3.4904   -5.1098    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

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+ 26 43  1  0

+ 26 44  1  0

+ 26 45  1  0

+ 15 46  1  0

+ 29 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+135086-93-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -3.1244   -0.5780   -0.0003 C   0  0  0

+   -4.5947   -0.5647   -0.0010 C   0  0  0

+   -2.7192    0.7558    0.0011 C   0  0  0

+   -2.2103   -1.5609    0.0041 N   0  0  0

+   -4.9799    0.7868    0.0000 C   0  0  0

+   -5.5661   -1.5661   -0.0024 C   0  0  0

+   -3.8388    1.5601    0.0013 N   0  0  0

+   -1.3330    1.0411    0.0016 C   0  0  0

+   -0.9495   -1.3083    0.0041 N   0  0  0

+   -6.3356    1.1075   -0.0007 C   0  0  0

+   -6.8906   -1.2295   -0.0027 C   0  0  0

+   -0.4658    0.0047    0.0007 N   0  0  0

+   -0.9313    2.1930    0.0024 O   0  0  0

+   -7.2779    0.1032   -0.0025 C   0  0  0

+    0.9146    0.2443    0.0007 N   0  0  0

+    1.7472   -0.7533   -0.0001 C   0  0  0

+    3.1992   -0.5013   -0.0001 C   0  0  0

+    4.0976   -1.5722   -0.0010 C   0  0  0

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+    5.4546   -1.3293   -0.0009 C   0  0  0

+    5.0438    1.0381   -0.0047 C   0  0  0

+    5.9285   -0.0275    0.0001 C   0  0  0

+    7.6389    0.2694    0.0008 Cl  0  0  0

+   -5.2828   -2.5667    0.0000 H   0  0  0

+   -3.8246    2.6000    0.0000 H   0  0  0

+   -6.6354    2.1033    0.0000 H   0  0  0

+   -7.6134   -1.9772    0.0000 H   0  0  0

+   -8.2892    0.3457    0.0000 H   0  0  0

+    1.3889   -1.7296    0.0000 H   0  0  0

+    3.7431   -2.5499    0.0000 H   0  0  0

+    3.0207    1.6103    0.0000 H   0  0  0

+    6.1241   -2.1251    0.0000 H   0  0  0

+    5.4059    2.0130    0.0000 H   0  0  0

+  1  2  1  0

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+  5  7  1  0

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+ 14 28  1  0

+ 16 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7119-89-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  6                          1 V2000

+    0.1545    0.0936   -0.5512 C   0  0  0

+   -1.1676   -0.3264   -0.0803 N   0  3  0

+    0.5766    1.6850    0.1836 Cl  0  0  0

+    1.3825   -1.1355   -0.0694 Cl  0  0  0

+   -1.2917   -1.3706    0.5344 O   0  0  0

+   -2.1427    0.3686   -0.3034 O   0  5  0

+   -0.5987    0.8113    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  1  7  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+817-99-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.9118   -0.1396   -0.0009 C   0  0  0

+   -0.3665    0.2877   -0.0002 N   0  0  0

+    1.9615    0.7895    0.0003 C   0  0  0

+    1.1550   -1.3337    0.0025 O   0  0  0

+   -1.4634   -0.6833   -0.0014 C   0  0  0

+    3.1470    0.3932   -0.0004 N   0  3  0

+   -2.7813    0.0477   -0.0002 C   0  0  0

+    4.2130    0.0368   -0.0010 N   0  5  0

+   -3.9367   -0.6461   -0.0011 N   0  0  0

+   -2.8021    1.2603    0.0015 O   0  0  0

+   -0.5683    1.2781    0.0000 H   0  0  0

+    1.7597    1.7799    0.0000 H   0  0  0

+   -2.0504   -1.5061    0.0000 H   0  0  0

+   -0.7122   -1.3596    0.0000 H   0  0  0

+   -4.8206   -0.1558    0.0000 H   0  0  0

+   -3.9193   -1.6567    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  1  0

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+  7 10  2  0

+  2 11  1  0

+  3 12  1  0

+  5 13  1  0

+  5 14  1  0

+  9 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+73-31-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+   -1.0667   -0.5844    0.2701 C   0  0  0

+   -1.9710   -1.5083   -0.2830 C   0  0  0

+    0.1668   -1.3306    0.5307 C   0  0  0

+   -1.4552    0.7433    0.4624 C   0  0  0

+   -1.3215   -2.7231   -0.3480 N   0  0  0

+   -3.2483   -1.0881   -0.6392 C   0  0  0

+   -0.0501   -2.5968    0.1410 C   0  0  0

+    1.4383   -0.7808    1.1239 C   0  0  0

+   -2.7287    1.1395    0.1067 C   0  0  0

+   -3.6190    0.2242   -0.4493 C   0  0  0

+    2.3448   -0.2694    0.0025 C   0  0  0

+   -3.1126    2.4310    0.2916 O   0  0  0

+    3.5810    0.2650    0.5792 N   0  0  0

+   -4.4629    2.5300   -0.1655 C   0  0  0

+    4.5349    0.7741   -0.2254 C   0  0  0

+    5.8064    1.3239    0.3679 C   0  0  0

+    4.3699    0.7898   -1.4268 O   0  0  0

+   -0.7355    1.4509    0.0000 H   0  0  0

+   -1.7968   -3.6134    0.0000 H   0  0  0

+   -3.9770   -1.7864    0.0000 H   0  0  0

+    0.6379   -3.3352    0.0000 H   0  0  0

+    1.3573   -1.7868    0.0000 H   0  0  0

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+   -4.3891    3.5366    0.0000 H   0  0  0

+   -5.4695    2.6038    0.0000 H   0  0  0

+   -4.5367    1.5234    0.0000 H   0  0  0

+    6.2070    0.3975    0.0000 H   0  0  0

+    6.7328    1.7245    0.0000 H   0  0  0

+    5.4058    2.2503    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  6 10  2  0

+  8 11  1  0

+  9 12  1  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 15 16  1  0

+ 15 17  2  0

+  5  7  1  0

+  9 10  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+139-40-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+    1.1487   -0.7233   -0.0521 C   0  0  0

+   -0.0002   -1.3890   -0.0026 N   0  0  0

+    1.1456    0.6074   -0.0513 N   0  0  0

+    2.3441   -1.4112   -0.0985 N   0  0  0

+   -1.1488   -0.7232    0.0475 C   0  0  0

+    0.0001    1.2676   -0.0013 C   0  0  0

+    3.6104   -0.6764   -0.1530 C   0  0  0

+   -1.1453    0.6078    0.0480 N   0  0  0

+   -2.3441   -1.4108    0.0994 N   0  0  0

+    0.0004    3.0036    0.0002 Cl  0  0  0

+    4.1102   -0.4155    1.2693 C   0  0  0

+    4.6479   -1.5041   -0.9143 C   0  0  0

+   -3.6102   -0.6758    0.1547 C   0  0  0

+   -4.1137   -0.4197   -1.2672 C   0  0  0

+   -4.6457   -1.5007    0.9216 C   0  0  0

+    2.3459   -2.4071    0.0000 H   0  0  0

+    3.1299    0.1959    0.0000 H   0  0  0

+   -2.3461   -2.4067    0.0000 H   0  0  0

+    4.5710   -1.2983    0.0000 H   0  0  0

+    4.9930    0.0453    0.0000 H   0  0  0

+    3.6494    0.4673    0.0000 H   0  0  0

+    4.0268   -2.2826    0.0000 H   0  0  0

+    5.4264   -2.1252    0.0000 H   0  0  0

+    5.2690   -0.7256    0.0000 H   0  0  0

+   -3.1343    0.1990    0.0000 H   0  0  0

+   -3.6622    0.4679    0.0000 H   0  0  0

+   -5.0013    0.0318    0.0000 H   0  0  0

+   -4.5652   -1.3073    0.0000 H   0  0  0

+   -5.2662   -0.7218    0.0000 H   0  0  0

+   -5.4246   -2.1212    0.0000 H   0  0  0

+   -4.0252   -2.2796    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7 11  1  0

+  7 12  1  0

+  9 13  1  0

+ 13 14  1  0

+ 13 15  1  0

+  6  8  2  0

+  4 16  1  0

+  7 17  1  0

+  9 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+129-43-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -1.1570    0.3129    0.0415 C   0  0  0

+   -0.9242   -1.0765    0.0273 C   0  0  0

+   -0.0227    1.2431    0.1975 C   0  0  0

+   -2.4598    0.7968   -0.0981 C   0  0  0

+    0.4564   -1.5884    0.1687 C   0  0  0

+   -1.9917   -1.9533   -0.1196 C   0  0  0

+    1.3570    0.7350    0.0307 C   0  0  0

+   -0.2192    2.4136    0.4598 O   0  0  0

+   -3.5150   -0.1000   -0.2499 C   0  0  0

+   -2.6961    2.1317   -0.0854 O   0  0  0

+    1.5916   -0.6523    0.0168 C   0  0  0

+    0.6554   -2.7633    0.4063 O   0  0  0

+   -3.2808   -1.4592   -0.2522 C   0  0  0

+    2.4232    1.6162   -0.1131 C   0  0  0

+    2.8882   -1.1312   -0.1398 C   0  0  0

+    3.7073    1.1231   -0.2686 C   0  0  0

+    3.9381   -0.2404   -0.2811 C   0  0  0

+   -1.8256   -2.9771    0.0000 H   0  0  0

+   -4.4900    0.2536    0.0000 H   0  0  0

+   -2.8769    3.1530    0.0000 H   0  0  0

+   -4.0822   -2.1176    0.0000 H   0  0  0

+    2.2559    2.6398    0.0000 H   0  0  0

+    3.0687   -2.1525    0.0000 H   0  0  0

+    4.5099    1.7800    0.0000 H   0  0  0

+    4.9125   -0.5958    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  7 14  1  0

+ 11 15  1  0

+ 14 16  2  0

+ 15 17  2  0

+  7 11  2  0

+  9 13  2  0

+ 16 17  1  0

+  6 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99-55-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.7370    0.1244    0.0036 C   0  0  0

+    0.1201   -0.9582    0.0033 C   0  0  0

+   -0.2288    1.4108    0.0017 C   0  0  0

+   -2.2011   -0.0920   -0.0003 N   0  3  0

+    1.4944   -0.7541    0.0012 C   0  0  0

+    1.1383    1.6174   -0.0005 C   0  0  0

+   -2.9578    0.8624   -0.0001 O   0  0  0

+   -2.6493   -1.2245   -0.0037 O   0  5  0

+    2.0013    0.5389   -0.0007 C   0  0  0

+    2.3643   -1.8470    0.0004 N   0  0  0

+    3.4912    0.7651   -0.0035 C   0  0  0

+   -0.2616   -1.9228    0.0000 H   0  0  0

+   -0.8748    2.2224    0.0000 H   0  0  0

+    1.5163    2.5834    0.0000 H   0  0  0

+    1.9844   -2.8123    0.0000 H   0  0  0

+    3.3902   -1.6933    0.0000 H   0  0  0

+    3.6469   -0.2605    0.0000 H   0  0  0

+    4.5168    0.9208    0.0000 H   0  0  0

+    3.3355    1.7907    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  9 11  1  0

+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-50-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.0001   -1.0056   -0.0001 N   0  0  0

+   -1.1444   -0.3449    0.0001 C   0  0  0

+    1.1444   -0.3450   -0.0001 C   0  0  0

+   -1.1445    1.0385   -0.0001 C   0  0  0

+   -2.4494   -1.0985    0.0001 C   0  0  0

+    1.1443    1.0389    0.0001 C   0  0  0

+    2.4495   -1.0984    0.0001 C   0  0  0

+    0.0000    1.6994   -0.0001 N   0  0  0

+   -2.0230    1.5456    0.0000 H   0  0  0

+   -2.9567   -0.2201    0.0000 H   0  0  0

+   -3.3278   -1.6058    0.0000 H   0  0  0

+   -1.9421   -1.9769    0.0000 H   0  0  0

+    2.0227    1.5462    0.0000 H   0  0  0

+    1.9424   -1.9769    0.0000 H   0  0  0

+    3.3280   -1.6055    0.0000 H   0  0  0

+    2.9566   -0.2199    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  2  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104-94-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.9780   -0.2858    0.0021 C   0  0  0

+   -0.1215   -1.3765    0.0014 C   0  0  0

+   -0.4624    1.0020    0.0017 C   0  0  0

+   -2.3242   -0.4788   -0.0025 O   0  0  0

+    1.2459   -1.1814    0.0003 C   0  0  0

+    0.9044    1.1989    0.0006 C   0  0  0

+   -2.9273    0.8167   -0.0005 C   0  0  0

+    1.7629    0.1072   -0.0002 C   0  0  0

+    3.1481    0.3058   -0.0018 N   0  0  0

+   -0.5090   -2.3420    0.0000 H   0  0  0

+   -1.1056    1.8197    0.0000 H   0  0  0

+    1.8883   -1.9998    0.0000 H   0  0  0

+    1.2909    2.1648    0.0000 H   0  0  0

+   -1.9841    1.2558    0.0000 H   0  0  0

+   -3.3664    1.7599    0.0000 H   0  0  0

+   -3.8705    0.3776    0.0000 H   0  0  0

+    3.7909   -0.5123    0.0000 H   0  0  0

+    3.5352    1.2715    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  8  9  1  0

+  6  8  1  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+610-49-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.0643    0.3974   -0.0029 C   0  0  0

+   -0.8955   -1.0591   -0.0016 C   0  0  0

+    0.0490    1.2325   -0.0029 C   0  0  0

+   -2.3782    0.9295    0.0017 C   0  0  0

+    0.3822   -1.6168    0.0002 C   0  0  0

+   -2.0463   -1.8760   -0.0017 C   0  0  0

+    1.3272    0.6757   -0.0016 C   0  0  0

+   -3.4463    0.0786    0.0072 C   0  0  0

+   -2.5779    2.3075    0.0002 N   0  0  0

+    1.4972   -0.7809    0.0007 C   0  0  0

+   -3.2786   -1.3038   -0.0030 C   0  0  0

+    2.4780    1.4927   -0.0011 C   0  0  0

+    2.8055   -1.3111    0.0020 C   0  0  0

+    3.7077    0.9177    0.0007 C   0  0  0

+    3.8696   -0.4682    0.0021 C   0  0  0

+   -0.0724    2.2710    0.0000 H   0  0  0

+    0.5031   -2.6554    0.0000 H   0  0  0

+   -1.9510   -2.9172    0.0000 H   0  0  0

+   -4.4139    0.4749    0.0000 H   0  0  0

+   -1.7567    2.9548    0.0000 H   0  0  0

+   -3.5490    2.6950    0.0000 H   0  0  0

+   -4.1244   -1.9185    0.0000 H   0  0  0

+    2.3840    2.5341    0.0000 H   0  0  0

+    2.9539   -2.3461    0.0000 H   0  0  0

+    4.5557    1.5293    0.0000 H   0  0  0

+    4.8358   -0.8679    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+  7 12  1  0

+ 10 13  1  0

+ 12 14  2  0

+ 13 15  2  0

+  7 10  1  0

+  8 11  2  0

+ 14 15  1  0

+  3 16  1  0

+  5 17  1  0

+  6 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102-13-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+    1.9348    0.3567    0.4535 C   0  0  0

+    0.5689    0.7130    0.9813 C   0  0  0

+    2.5134    1.1237   -0.5408 C   0  0  0

+    2.6115   -0.7333    0.9675 C   0  0  0

+   -0.4840    0.0028    0.1701 C   0  0  0

+    3.7660    0.7969   -1.0248 C   0  0  0

+    3.8646   -1.0602    0.4833 C   0  0  0

+   -1.7832    0.1717    0.4618 O   0  0  0

+   -0.1586   -0.7186   -0.7430 O   0  0  0

+    4.4405   -0.2969   -0.5148 C   0  0  0

+   -2.7977   -0.5126   -0.3198 C   0  0  0

+   -4.1844   -0.1509    0.2160 C   0  0  0

+   -4.3933    1.3612    0.1108 C   0  0  0

+   -5.2534   -0.8719   -0.6076 C   0  0  0

+    1.0283    1.5621    0.0000 H   0  0  0

+   -0.1462    1.3616    0.0000 H   0  0  0

+    2.1963    2.0356    0.0000 H   0  0  0

+    2.0387   -1.5104    0.0000 H   0  0  0

+    4.3400    1.5732    0.0000 H   0  0  0

+    4.1817   -1.9721    0.0000 H   0  0  0

+    5.4049   -0.3422    0.0000 H   0  0  0

+   -3.2571   -1.3617    0.0000 H   0  0  0

+   -2.0826   -1.1612    0.0000 H   0  0  0

+   -4.0219   -1.1026    0.0000 H   0  0  0

+   -3.4370    1.4933    0.0000 H   0  0  0

+   -4.5254    2.3175    0.0000 H   0  0  0

+   -5.3496    1.2291    0.0000 H   0  0  0

+   -5.7932   -0.0715    0.0000 H   0  0  0

+   -6.0538   -1.4117    0.0000 H   0  0  0

+   -4.7136   -1.6723    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  5  9  2  0

+  6 10  1  0

+  8 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 12 14  1  0

+  7 10  2  0

+  2 15  1  0

+  2 16  1  0

+  3 17  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+63390-11-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+   -0.3349    0.0002   -0.0027 C   0  0  0

+   -1.8181    0.0006   -0.0020 C   0  0  0

+    0.3634    1.2052   -0.0687 C   0  0  0

+    0.3627   -1.2044    0.0684 C   0  0  0

+   -2.5169   -0.9681   -0.7214 C   0  0  0

+   -2.5155    0.9658    0.7225 C   0  0  0

+    1.7431    1.2028   -0.0693 C   0  0  0

+    1.7428   -1.2028    0.0676 C   0  0  0

+   -3.8954   -0.9658   -0.7194 C   0  0  0

+   -3.8944    0.9643    0.7217 C   0  0  0

+    2.4373   -0.0005   -0.0046 C   0  0  0

+    2.6131    2.7029   -0.1514 Cl  0  0  0

+    2.6121   -2.7028    0.1566 Cl  0  0  0

+   -4.5889    0.0013   -0.0008 C   0  0  0

+    3.8350   -0.0009   -0.0057 N   0  0  0

+   -5.9852    0.0017   -0.0002 N   0  0  0

+   -0.1558    2.1079    0.0000 H   0  0  0

+   -0.1569   -2.1069    0.0000 H   0  0  0

+   -2.0433   -1.8955    0.0000 H   0  0  0

+   -2.0420    1.8933    0.0000 H   0  0  0

+   -4.3718   -1.8918    0.0000 H   0  0  0

+   -4.3693    1.8911    0.0000 H   0  0  0

+    4.3554   -0.9029    0.0000 H   0  0  0

+    4.3559    0.9008    0.0000 H   0  0  0

+   -6.5056    0.9037    0.0000 H   0  0  0

+   -6.5061   -0.9000    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  7 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 14 16  1  0

+  8 11  2  0

+ 10 14  2  0

+  3 17  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+585-07-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    1.7133    0.1507    0.0106 C   0  0  0

+    0.3422    0.6198   -0.0801 O   0  0  0

+    2.0204   -0.7604   -1.1795 C   0  0  0

+    2.6644    1.3491   -0.0059 C   0  0  0

+    1.9000   -0.6307    1.3127 C   0  0  0

+   -0.6763   -0.2622   -0.0347 C   0  0  0

+   -2.0642    0.2193    0.0013 C   0  0  0

+   -0.4466   -1.4556   -0.0234 O   0  0  0

+   -2.3490    1.6991   -0.0126 C   0  0  0

+   -3.0696   -0.6514    0.0461 C   0  0  0

+    1.0628   -1.0832    0.0000 H   0  0  0

+    2.3432   -1.7180    0.0000 H   0  0  0

+    2.9780   -0.4376    0.0000 H   0  0  0

+    3.4559    0.7209    0.0000 H   0  0  0

+    3.2926    2.1406    0.0000 H   0  0  0

+    1.8729    1.9773    0.0000 H   0  0  0

+    0.9172   -0.8655    0.0000 H   0  0  0

+    2.1348   -1.6135    0.0000 H   0  0  0

+    2.8828   -0.3959    0.0000 H   0  0  0

+   -1.3567    1.8901    0.0000 H   0  0  0

+   -2.5400    2.6914    0.0000 H   0  0  0

+   -3.3413    1.5081    0.0000 H   0  0  0

+   -4.0244   -0.3206    0.0000 H   0  0  0

+   -2.8786   -1.6437    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  6  7  1  0

+  6  8  2  0

+  7  9  1  0

+  7 10  2  0

+  3 11  1  0

+  3 12  1  0

+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  5 18  1  0

+  5 19  1  0

+  9 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+19660-16-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.1401    0.4952   -0.2010 C   0  0  0

+   -1.2083    0.9939    0.3225 C   0  0  0

+    1.2705    1.2515    0.4999 C   0  0  0

+    0.3139   -1.4287    0.1641 Br  0  0  0

+   -2.2811    0.2762   -0.3427 O   0  0  0

+    3.0032    0.6107   -0.1728 Br  0  0  0

+   -3.5653    0.5506   -0.0387 C   0  0  0

+   -4.6510   -0.1757   -0.7119 C   0  0  0

+   -3.8253    1.3987    0.7920 O   0  0  0

+   -5.9190    0.0952   -0.4118 C   0  0  0

+    0.0244    1.4733    0.0000 H   0  0  0

+   -0.6825    1.8267    0.0000 H   0  0  0

+   -1.9139    1.6811    0.0000 H   0  0  0

+    1.7963    2.0843    0.0000 H   0  0  0

+    0.5649    1.9387    0.0000 H   0  0  0

+   -4.4654   -1.1429    0.0000 H   0  0  0

+   -6.2224    1.0322    0.0000 H   0  0  0

+   -6.5788   -0.6360    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  7  8  1  0

+  7  9  2  0

+  8 10  2  0

+  1 11  1  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  3 15  1  0

+  8 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+83504-80-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.6290   -0.7800   -0.0097 C   0  0  0

+   -1.0138   -1.3920   -0.1863 S   0  0  0

+    1.1992   -0.6737    1.2644 C   0  0  0

+    1.3594   -0.4081   -1.1450 C   0  0  0

+   -2.3819   -0.2867   -0.0795 C   0  0  0

+    2.4661   -0.2029    1.4089 C   0  0  0

+    2.6272    0.0644   -1.0171 C   0  0  0

+   -3.6806   -0.7826   -0.0878 C   0  0  0

+   -2.1652    1.0824    0.0191 C   0  0  0

+    3.2087    0.1800    0.2675 C   0  0  0

+   -4.7500    0.0864   -0.0040 C   0  0  0

+   -3.2399    1.9456    0.1026 C   0  0  0

+    4.4489    0.6419    0.4009 N   0  0  0

+   -4.5305    1.4491    0.0882 C   0  0  0

+    5.0855    0.9707   -0.5841 O   0  0  0

+    1.4724   -1.6607    0.0000 H   0  0  0

+    0.9476    0.5295    0.0000 H   0  0  0

+    2.8799   -1.1397    0.0000 H   0  0  0

+    2.3476    1.0496    0.0000 H   0  0  0

+   -3.8426   -1.7938    0.0000 H   0  0  0

+   -1.2099    1.4514    0.0000 H   0  0  0

+   -5.7069   -0.2785    0.0000 H   0  0  0

+   -3.0821    2.9575    0.0000 H   0  0  0

+   -5.3258    2.0943    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  2  0

+  8 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 11 14  1  0

+ 13 15  2  0

+  7 10  1  0

+ 12 14  2  0

+  3 16  1  0

+  4 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107-70-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+    0.6010   -1.0759   -0.2778 C   0  0  0

+   -0.7883   -0.5215    0.0439 C   0  0  0

+    1.6339   -0.0007   -0.0589 C   0  0  0

+   -0.9032    0.8055   -0.4736 O   0  0  0

+   -1.8540   -1.4129   -0.5968 C   0  0  0

+   -0.9887   -0.4966    1.5606 C   0  0  0

+    3.1005   -0.3336   -0.1566 C   0  0  0

+    1.2865    1.1277    0.1947 O   0  0  0

+   -2.2150    1.2656   -0.1428 C   0  0  0

+    0.0938   -1.9865    0.0000 H   0  0  0

+    1.4390   -1.6957    0.0000 H   0  0  0

+   -2.5227   -0.6134    0.0000 H   0  0  0

+   -2.6535   -2.0816    0.0000 H   0  0  0

+   -1.1853   -2.2124    0.0000 H   0  0  0

+   -0.8602    0.5378    0.0000 H   0  0  0

+   -2.0231   -0.3681    0.0000 H   0  0  0

+   -1.1172   -1.5310    0.0000 H   0  0  0

+    2.8698   -1.3501    0.0000 H   0  0  0

+    4.1170   -0.5643    0.0000 H   0  0  0

+    3.3312    0.6829    0.0000 H   0  0  0

+   -1.8700    2.2492    0.0000 H   0  0  0

+   -3.1986    1.6106    0.0000 H   0  0  0

+   -2.5600    0.2820    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  1 10  1  0

+  1 11  1  0

+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+  7 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+609-65-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.2348    0.3762   -0.0013 C   0  0  0

+   -2.7771   -0.4208   -0.0015 Cl  0  0  0

+   -1.1783    1.5880    0.0042 O   0  0  0

+    0.0045   -0.4186   -0.0016 C   0  0  0

+    1.2495    0.2198   -0.0013 C   0  0  0

+   -0.0564   -1.8158    0.0037 C   0  0  0

+    1.3389    1.9535   -0.0001 Cl  0  0  0

+    2.4070   -0.5336   -0.0017 C   0  0  0

+    1.1082   -2.5531    0.0034 C   0  0  0

+    2.3369   -1.9147   -0.0022 C   0  0  0

+   -0.9815   -2.2991    0.0000 H   0  0  0

+    3.3368   -0.0595    0.0000 H   0  0  0

+    1.0637   -3.5958    0.0000 H   0  0  0

+    3.2149   -2.4789    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  5  1  0

+  9  6  2  0

+ 10  8  2  0

+  9 10  1  0

+  6 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 10 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78415-72-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -0.1973   -0.1617   -0.0018 C   0  0  0

+   -1.6514    0.1317   -0.0011 C   0  0  0

+    0.7295    0.8952   -0.0004 C   0  0  0

+    0.2380   -1.4678    0.0019 C   0  0  0

+   -2.3533    0.2801    1.1985 C   0  0  0

+   -2.3561    0.2732   -1.2004 C   0  0  0

+    2.0876    0.5946   -0.0007 C   0  0  0

+    1.5492   -1.7748    0.0018 N   0  0  0

+   -0.7776   -2.5811    0.0066 C   0  0  0

+   -3.7049    0.5530    1.1538 C   0  0  0

+   -3.7071    0.5464   -1.1544 C   0  0  0

+    2.4915   -0.8127   -0.0024 C   0  0  0

+    3.0684    1.6379    0.0003 C   0  0  0

+   -4.3335    0.6739    0.0001 N   0  0  0

+    3.6731   -1.1115   -0.0026 O   0  0  0

+    3.8466    2.4656    0.0010 N   0  0  0

+    0.4081    1.8765    0.0000 H   0  0  0

+   -2.1443    1.2913    0.0000 H   0  0  0

+   -2.5601   -0.7390    0.0000 H   0  0  0

+    1.8374   -2.7663    0.0000 H   0  0  0

+   -1.5404   -1.8852    0.0000 H   0  0  0

+   -1.4735   -3.3439    0.0000 H   0  0  0

+   -0.0148   -3.2770    0.0000 H   0  0  0

+   -3.5052    1.5661    0.0000 H   0  0  0

+   -3.9124   -0.4655    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  7 13  1  0

+ 10 14  2  0

+ 12 15  2  0

+ 13 16  3  0

+  8 12  1  0

+ 11 14  1  0

+  3 17  1  0

+  5 18  1  0

+  6 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+139-59-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    0.6063    0.9075    0.0199 C   0  0  0

+   -0.5934    1.5471    0.0465 O   0  0  0

+    1.1760    0.5526   -1.1945 C   0  0  0

+    1.2625    0.6151    1.2064 C   0  0  0

+   -1.5522    0.5845    0.0291 C   0  0  0

+    2.3941   -0.0969   -1.2224 C   0  0  0

+    2.4810   -0.0346    1.1802 C   0  0  0

+   -2.8879    0.9364   -0.1011 C   0  0  0

+   -1.1967   -0.7528    0.1359 C   0  0  0

+    3.0491   -0.3951   -0.0344 C   0  0  0

+   -3.8608   -0.0444   -0.1190 C   0  0  0

+   -2.1733   -1.7292    0.1174 C   0  0  0

+    4.2835   -1.0533   -0.0619 N   0  0  0

+   -3.5044   -1.3754   -0.0073 C   0  0  0

+    0.6594   -0.3424    0.0000 H   0  0  0

+    1.7162    1.5436    0.0000 H   0  0  0

+    1.9367   -1.0236    0.0000 H   0  0  0

+    3.0013    0.8583    0.0000 H   0  0  0

+   -3.1595    1.9335    0.0000 H   0  0  0

+   -0.1988   -1.0213    0.0000 H   0  0  0

+   -4.8595    0.2211    0.0000 H   0  0  0

+   -1.9049   -2.7271    0.0000 H   0  0  0

+    4.3184   -2.0861    0.0000 H   0  0  0

+    5.1605   -0.5067    0.0000 H   0  0  0

+   -4.2345   -2.1068    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  6 10  1  0

+  8 11  1  0

+  9 12  2  0

+ 10 13  1  0

+ 11 14  2  0

+  7 10  2  0

+ 12 14  1  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111-30-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    0.0000   -0.2658    0.0006 C   0  0  0

+   -1.2289    0.6170   -0.2259 C   0  0  0

+    1.2289    0.6180    0.2231 C   0  0  0

+   -2.4393   -0.2535   -0.4451 C   0  0  0

+    2.4393   -0.2515    0.4463 C   0  0  0

+   -3.3840   -0.1735    0.3028 O   0  0  0

+    3.3840   -0.1749   -0.3020 O   0  0  0

+   -0.7464   -1.0981    0.0000 H   0  0  0

+    0.7469   -1.0977    0.0000 H   0  0  0

+   -0.4825    1.4493    0.0000 H   0  0  0

+   -1.9758    1.4489    0.0000 H   0  0  0

+    1.9753    1.4503    0.0000 H   0  0  0

+    0.4820    1.4499    0.0000 H   0  0  0

+   -2.1416   -1.3311    0.0000 H   0  0  0

+    2.1400   -1.3287    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  2  0

+  5  7  2  0

+  1  8  1  0

+  1  9  1  0

+  2 10  1  0

+  2 11  1  0

+  3 12  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+33399-00-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 34                          1 V2000

+    2.6065    0.5890    0.2311 P   0  0  0

+    1.1242    1.1842    0.0296 O   0  0  0

+    2.8968   -0.5218   -0.8976 O   0  0  0

+    3.6843    1.7782    0.1034 O   0  0  0

+    2.7116   -0.0302    1.5712 O   0  0  0

+    0.2583    0.1530    0.2143 C   0  0  0

+    4.2392   -0.9702   -0.7003 C   0  0  0

+    3.3934    2.7128    1.1445 C   0  0  0

+   -1.2000    0.4042    0.2251 C   0  0  0

+    0.7224   -1.0838    0.3856 C   0  0  0

+    4.5808   -2.0331   -1.7464 C   0  0  0

+    4.3870    3.8745    1.0793 C   0  0  0

+   -1.8698    0.6955   -0.9649 C   0  0  0

+   -1.9117    0.3452    1.4230 C   0  0  0

+   -0.4785   -2.5427    0.4579 Br  0  0  0

+   -3.2306    0.9285   -0.9482 C   0  0  0

+   -0.9936    0.7652   -2.4619 Cl  0  0  0

+   -3.2714    0.5798    1.4272 C   0  0  0

+   -3.9301    0.8735    0.2454 C   0  0  0

+   -5.6408    1.1680    0.2592 Cl  0  0  0

+    5.2345   -0.8705    0.0000 H   0  0  0

+    4.3503    0.0239    0.0000 H   0  0  0

+    2.7675    3.4931    0.0000 H   0  0  0

+    2.5103    2.2430    0.0000 H   0  0  0

+    1.7092   -1.2480    0.0000 H   0  0  0

+    3.6284   -2.3392    0.0000 H   0  0  0

+    4.8869   -2.9855    0.0000 H   0  0  0

+    5.5332   -1.7270    0.0000 H   0  0  0

+    5.1472    3.2243    0.0000 H   0  0  0

+    5.0372    4.6347    0.0000 H   0  0  0

+    3.6268    4.5247    0.0000 H   0  0  0

+   -1.9558   -0.6542    0.0000 H   0  0  0

+   -3.1850    1.9278    0.0000 H   0  0  0

+   -3.5624   -0.3773    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  1  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+  9 14  2  0

+ 10 15  1  0

+ 13 16  2  0

+ 13 17  1  0

+ 14 18  1  0

+ 16 19  1  0

+ 19 20  1  0

+ 18 19  2  0

+  7 21  1  0

+  7 22  1  0

+  8 23  1  0

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+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 14 32  1  0

+ 16 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109143-19-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+    0.5409    0.0861    0.3315 C   0  0  0

+   -0.8439    0.2843    0.3376 C   0  0  0

+    1.2499    0.1870    1.5206 C   0  0  0

+    1.2048   -0.2170   -0.8619 N   0  0  0

+   -1.5085    0.5827    1.5376 C   0  0  0

+   -1.8875    0.2577   -0.6941 C   0  0  0

+    0.5859    0.4830    2.7047 C   0  0  0

+    2.5975   -0.0039    1.5266 O   0  0  0

+    2.4168    0.6123   -0.8931 C   0  0  0

+    1.6508   -1.6125   -0.7542 C   0  0  0

+   -2.8187    0.7197    1.2459 O   0  0  0

+   -0.7793    0.6790    2.7166 C   0  0  0

+   -3.0399    0.5283   -0.0669 C   0  0  0

+    2.8406   -1.2099    2.2536 C   0  0  0

+    2.0385    2.0558   -1.2312 C   0  0  0

+    0.4486   -2.5457   -0.9115 C   0  0  0

+   -4.3645    0.6064   -0.7236 N   0  3  0

+    3.5262    3.0737   -1.2695 Cl  0  0  0

+    0.9960   -4.2585   -0.7792 Cl  0  0  0

+   -5.3570    0.8596   -0.0646 O   0  0  0

+   -4.4617    0.4175   -1.9230 O   0  5  0

+   -1.9853   -0.6926    0.0000 H   0  0  0

+    0.8508    1.4009    0.0000 H   0  0  0

+    2.8626   -0.2327    0.0000 H   0  0  0

+    3.3072    0.9586    0.0000 H   0  0  0

+    2.1446   -2.4304    0.0000 H   0  0  0

+    2.5207   -1.2175    0.0000 H   0  0  0

+   -0.7739    1.6343    0.0000 H   0  0  0

+    1.9041   -1.3987    0.0000 H   0  0  0

+    3.0294   -2.1464    0.0000 H   0  0  0

+    3.7771   -1.0211    0.0000 H   0  0  0

+    1.5927    2.9008    0.0000 H   0  0  0

+    1.1481    1.7095    0.0000 H   0  0  0

+   -0.0452   -1.7278    0.0000 H   0  0  0

+   -0.4213   -2.9407    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 13 17  1  0

+ 15 18  1  0

+ 16 19  1  0

+ 17 20  2  0

+ 17 21  1  0

+  7 12  2  0

+ 11 13  1  0

+  6 22  1  0

+  7 23  1  0

+  9 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 12 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 15 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+84174-20-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.1739   -0.7298   -0.5255 C   0  0  0

+    0.6644   -1.7110   -0.0300 C   0  0  0

+    0.2931    0.5607   -0.6957 C   0  0  0

+   -1.5973   -1.0684   -0.8867 C   0  0  0

+    1.9714   -1.4044    0.2966 C   0  0  0

+    1.5989    0.8723   -0.3707 C   0  0  0

+   -2.5120   -0.3191   -0.0219 N   0  0  0

+    2.4423   -0.1107    0.1268 C   0  0  0

+   -2.8225    0.8987   -0.3129 N   0  0  0

+   -3.0742   -0.9527    1.1734 C   0  0  0

+    3.7273    0.1935    0.4477 O   0  0  0

+   -3.5830    1.5218    0.4061 O   0  0  0

+    3.9058    1.5828    0.1649 C   0  0  0

+    0.3560   -2.6521    0.0000 H   0  0  0

+   -0.3666    1.2994    0.0000 H   0  0  0

+   -2.3751   -1.6815    0.0000 H   0  0  0

+   -1.1661   -1.9600    0.0000 H   0  0  0

+    2.6289   -2.1450    0.0000 H   0  0  0

+    1.9045    1.8143    0.0000 H   0  0  0

+   -3.8150   -0.2954    0.0000 H   0  0  0

+   -3.7315   -1.6935    0.0000 H   0  0  0

+   -2.3334   -1.6100    0.0000 H   0  0  0

+    4.8881    1.4566    0.0000 H   0  0  0

+    4.0320    2.5651    0.0000 H   0  0  0

+    2.9235    1.7090    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  7  9  1  0

+  7 10  1  0

+  8 11  1  0

+  9 12  2  0

+ 11 13  1  0

+  6  8  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  4 17  1  0

+  5 18  1  0

+  6 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106-90-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -2.1692    0.4494   -0.4103 C   0  0  0

+   -3.4051   -0.4521   -0.3806 C   0  0  0

+   -3.0228    0.3588    0.7322 O   0  0  0

+   -0.9154   -0.3962   -0.1785 C   0  0  0

+    0.2574    0.4593   -0.2066 O   0  0  0

+    1.4831   -0.0711   -0.0241 C   0  0  0

+    2.6701    0.7948   -0.0526 C   0  0  0

+    1.6066   -1.2654    0.1640 O   0  0  0

+    3.8802    0.2711    0.1276 C   0  0  0

+   -1.9274    1.4214    0.0000 H   0  0  0

+   -4.4033   -0.3684    0.0000 H   0  0  0

+   -3.1348   -1.4166    0.0000 H   0  0  0

+   -1.5676   -1.1564    0.0000 H   0  0  0

+   -0.2356   -1.1319    0.0000 H   0  0  0

+    2.5592    1.7903    0.0000 H   0  0  0

+    3.9953   -0.7239    0.0000 H   0  0  0

+    4.6844    0.8683    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  6  7  1  0

+  6  8  2  0

+  7  9  2  0

+  2  3  1  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  4 13  1  0

+  4 14  1  0

+  7 15  1  0

+  9 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13071-79-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 35                          1 V2000

+    1.6097    0.1476   -0.0343 P   0  0  0

+   -0.0313   -0.0273    1.2965 S   0  0  0

+    2.9672    0.3396    0.8099 O   0  0  0

+    1.7188   -1.1859   -0.9299 O   0  0  0

+    1.3548    1.6224   -1.1444 S   0  0  0

+   -1.4059    0.0936    0.1191 C   0  0  0

+    3.9684    0.7760   -0.1116 C   0  0  0

+    1.8056   -2.2867   -0.0229 C   0  0  0

+   -2.9798   -0.0294    1.0125 S   0  0  0

+    5.2910    0.9784    0.6305 C   0  0  0

+    1.9122   -3.5920   -0.8139 C   0  0  0

+   -4.1411    0.1183   -0.3732 C   0  0  0

+   -5.5756    0.0398    0.1529 C   0  0  0

+   -3.9283    1.4607   -1.0760 C   0  0  0

+   -3.8986   -1.0208   -1.3654 C   0  0  0

+   -0.8720    0.9526    0.0000 H   0  0  0

+   -1.9314    0.9578    0.0000 H   0  0  0

+    4.2531    1.7465    0.0000 H   0  0  0

+    3.2097    1.4449    0.0000 H   0  0  0

+    0.8922   -1.8523    0.0000 H   0  0  0

+    0.9732   -2.8613    0.0000 H   0  0  0

+    5.4440   -0.0214    0.0000 H   0  0  0

+    6.2908    1.1314    0.0000 H   0  0  0

+    5.1380    1.9782    0.0000 H   0  0  0

+    0.9041   -3.6743    0.0000 H   0  0  0

+    1.9945   -4.6001    0.0000 H   0  0  0

+    2.9203   -3.5097    0.0000 H   0  0  0

+   -5.6309    1.0497    0.0000 H   0  0  0

+   -6.5855   -0.0155    0.0000 H   0  0  0

+   -5.5203   -0.9701    0.0000 H   0  0  0

+   -2.9293    1.3023    0.0000 H   0  0  0

+   -3.7699    2.4597    0.0000 H   0  0  0

+   -4.9273    1.6191    0.0000 H   0  0  0

+   -4.8879   -1.2314    0.0000 H   0  0  0

+   -3.6880   -2.0101    0.0000 H   0  0  0

+   -2.9093   -0.8102    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

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+  6 16  1  0

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+ 13 28  1  0

+ 13 29  1  0

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+ 14 31  1  0

+ 14 32  1  0

+ 14 33  1  0

+ 15 34  1  0

+ 15 35  1  0

+ 15 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95-14-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 15                          1 V2000

+    0.1693    0.7184   -0.0025 C   0  0  0

+    0.1980   -0.6870   -0.0001 C   0  0  0

+    1.4819    1.1263   -0.0018 N   0  0  0

+   -1.0505    1.3867    0.0001 C   0  0  0

+    1.4904   -1.0699    0.0020 N   0  0  0

+   -1.0114   -1.3949   -0.0006 C   0  0  0

+    2.2613   -0.0400    0.0011 N   0  0  0

+   -2.2161    0.6732    0.0050 C   0  0  0

+   -2.1945   -0.7157   -0.0034 C   0  0  0

+    1.8277    2.1033    0.0000 H   0  0  0

+   -1.0754    2.4227    0.0000 H   0  0  0

+   -1.0070   -2.4312    0.0000 H   0  0  0

+   -3.1241    1.1728    0.0000 H   0  0  0

+   -3.0873   -1.2419    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  6  9  2  0

+  5  7  2  0

+  8  9  1  0

+  3 10  1  0

+  4 11  1  0

+  6 12  1  0

+  8 13  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+321-60-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+    0.8448    0.2305   -0.0546 C   0  0  0

+   -0.6370    0.3023   -0.0679 C   0  0  0

+    1.5747    1.0124    0.8382 C   0  0  0

+    1.5116   -0.6236   -0.9312 C   0  0  0

+   -1.3960   -0.8399    0.1899 C   0  0  0

+   -1.2764    1.5117   -0.3321 C   0  0  0

+    2.9533    0.9413    0.8465 C   0  0  0

+    2.8900   -0.6866   -0.9142 C   0  0  0

+   -2.7767   -0.7658    0.1758 C   0  0  0

+   -0.7834   -2.0152    0.4520 F   0  0  0

+   -2.6550    1.5730   -0.3433 C   0  0  0

+    3.6099    0.0959   -0.0292 C   0  0  0

+   -3.4037    0.4367   -0.0929 C   0  0  0

+    1.1912    1.9611    0.0000 H   0  0  0

+    1.0420   -1.5328    0.0000 H   0  0  0

+   -0.7290    2.3763    0.0000 H   0  0  0

+    3.4267    1.8485    0.0000 H   0  0  0

+    3.2797   -1.6328    0.0000 H   0  0  0

+   -3.3305   -1.6263    0.0000 H   0  0  0

+   -3.1202    2.4845    0.0000 H   0  0  0

+    4.6323    0.0532    0.0000 H   0  0  0

+   -4.4257    0.4889    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  3 14  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91-58-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.7661    0.5749   -0.0028 C   0  0  0

+   -1.1356   -0.7936   -0.0005 C   0  0  0

+    0.5954    0.9210   -0.0024 C   0  0  0

+   -1.7692    1.5595    0.0004 C   0  0  0

+   -0.1332   -1.7782    0.0018 C   0  0  0

+   -2.4979   -1.1392   -0.0009 C   0  0  0

+    1.5402   -0.0606    0.0002 C   0  0  0

+   -3.0781    1.1871    0.0057 C   0  0  0

+    1.1761   -1.4067    0.0017 C   0  0  0

+   -3.4415   -0.1585   -0.0035 C   0  0  0

+    3.2218    0.3707    0.0001 Cl  0  0  0

+    0.8833    1.9305    0.0000 H   0  0  0

+   -1.5101    2.5767    0.0000 H   0  0  0

+   -0.3929   -2.7953    0.0000 H   0  0  0

+   -2.7861   -2.1486    0.0000 H   0  0  0

+   -3.8253    1.9244    0.0000 H   0  0  0

+    1.9229   -2.1444    0.0000 H   0  0  0

+   -4.4583   -0.4194    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  7  9  2  0

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+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+34592-47-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.3309    0.0394    0.5069 C   0  0  2

+   -1.7446    0.0052   -0.0140 C   0  0  0

+    0.4479    1.1880   -0.1863 C   0  0  0

+    0.3224   -1.2557    0.2412 N   0  0  0

+   -2.7023    0.7208    0.5964 O   0  0  0

+   -2.0160   -0.6664   -0.9810 O   0  0  0

+    2.1539    0.4932   -0.2217 S   0  0  0

+    1.7878   -1.1569    0.5161 C   0  0  0

+   -0.8455    0.9824    0.0000 H   0  0  0

+    0.9214    2.1523    0.0000 H   0  0  0

+   -0.4811    1.7275    0.0000 H   0  0  0

+   -0.2096   -2.1889    0.0000 H   0  0  0

+   -3.5629    1.3638    0.0000 H   0  0  0

+    1.7578   -2.2307    0.0000 H   0  0  0

+    2.8539   -1.2888    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  8 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2634-33-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 16                          1 V2000

+   -0.1692    0.5828    0.0020 C   0  0  0

+   -0.4722   -0.7983    0.0007 C   0  0  0

+    1.2608    0.8457    0.0011 C   0  0  0

+   -1.2632    1.4762   -0.0016 C   0  0  0

+   -1.7716   -1.2598    0.0019 C   0  0  0

+    1.1311   -1.5532   -0.0015 S   0  0  0

+    2.1009   -0.1470   -0.0007 N   0  0  0

+    1.7182    2.1252    0.0017 O   0  0  0

+   -2.5378    1.0017   -0.0060 C   0  0  0

+   -2.8060   -0.3618    0.0044 C   0  0  0

+   -1.0928    2.5044    0.0000 H   0  0  0

+   -1.9652   -2.2839    0.0000 H   0  0  0

+    2.0690    3.1066    0.0000 H   0  0  0

+   -3.3320    1.6766    0.0000 H   0  0  0

+   -3.7917   -0.7003    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  8  1  0

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+  6  7  1  0

+  9 10  1  0

+  4 11  1  0

+  5 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2008-39-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+   -2.1976   -0.2259    0.0492 C   0  0  0

+   -3.1710    0.7065   -0.2839 C   0  0  0

+   -0.9497    0.2005    0.4775 C   0  0  0

+   -2.4695   -1.5550   -0.0392 O   0  0  0

+   -2.8940    2.0572   -0.1878 C   0  0  0

+   -4.7347    0.1763   -0.8200 Cl  0  0  0

+   -0.6769    1.5519    0.5722 C   0  0  0

+   -1.2859   -2.2464    0.3645 C   0  0  0

+   -1.6476    2.4798    0.2400 C   0  0  0

+   -1.5220   -3.7329    0.2888 C   0  0  0

+   -1.3018    4.1768    0.3600 Cl  0  0  0

+   -2.6073   -4.1619   -0.0783 O   0  0  0

+   -0.6282   -4.5106    0.5943 O   0  0  0

+   12.5070   -0.5558   -0.2697 N   0  0  0

+   11.4771    0.4307   -0.6221 C   0  0  0

+   13.6965    0.2034    0.1389 C   0  0  0

+   -0.1770   -0.4777    0.0000 H   0  0  0

+   -3.6648    2.7375    0.0000 H   0  0  0

+    0.3039    1.8600    0.0000 H   0  0  0

+   -0.2982   -2.5317    0.0000 H   0  0  0

+   -0.8809   -1.3015    0.0000 H   0  0  0

+   13.1273   -1.3757    0.0000 H   0  0  0

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+    0.1474   -5.1854    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  8 10  1  0

+  9 11  1  0

+ 10 12  2  0

+ 10 13  1  0

+ 14 15  1  0

+ 14 16  1  0

+  7  9  2  0

+  3 17  1  0

+  5 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 13 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5064-31-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 21                          1 V2000

+   -5.9073    0.0065   -0.3587 N   0  0  0

+   -6.2663   -1.3251   -0.8644 C   0  0  0

+   -4.7456    0.4550   -1.1380 C   0  0  0

+   -7.0187    0.9030   -0.7038 C   0  0  0

+   -6.9444   -2.1112    0.2280 C   0  0  0

+   -3.4787    0.0527   -0.4279 C   0  0  0

+   -7.0326    2.0740    0.2446 C   0  0  0

+   -7.4384   -3.2026   -0.0202 O   0  0  0

+   -7.0009   -1.6580    1.3630 O   0  0  0

+   -3.5382   -0.5581    0.6304 O   0  0  0

+   -2.3907    0.3369   -0.9099 O   0  0  0

+   -6.1710    2.1726    1.1075 O   0  0  0

+   -7.9055    2.9262    0.1516 O   0  0  0

+    6.7124   -0.0570   -0.2155 Na  0  3  0

+   15.3700   -0.0137   -0.0024 Na  0  3  0

+   24.0275    0.0296    0.2107 Na  0  3  0

+   -5.8522   -2.1111    0.0000 H   0  0  0

+   -5.3833   -1.2269    0.0000 H   0  0  0

+   -4.2397    1.1853    0.0000 H   0  0  0

+   -5.2950    1.1531    0.0000 H   0  0  0

+   -7.8860    1.0954    0.0000 H   0  0  0

+   -7.4040    0.1025    0.0000 H   0  0  0

+   -7.1108   -0.7764    0.0000 H   0  0  0

+   -1.5311    0.5614    0.0000 H   0  0  0

+   -8.5412    3.5468    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  2  0

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+  2 17  1  0

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+  3 19  1  0

+  3 20  1  0

+  4 21  1  0

+  4 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97509-27-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.6932   -0.4145    0.1783 C   0  0  0

+   -0.6295   -0.8053    0.0889 C   0  0  0

+    1.0414    0.9507    0.1682 C   0  0  0

+    1.7679   -1.4252    0.2800 C   0  0  0

+   -1.6311    0.1726   -0.0147 C   0  0  0

+   -0.9865   -2.2419    0.1018 N   0  3  0

+    0.0860    1.9086    0.0660 C   0  0  0

+    2.4948    1.3374    0.2732 C   0  0  2

+    3.0149   -1.0839   -0.0113 C   0  0  0

+   -1.2696    1.5436   -0.0284 C   0  0  0

+   -2.9886   -0.1839   -0.1049 C   0  0  0

+   -1.2130   -2.8037    1.1585 O   0  0  0

+   -1.0536   -2.8622   -0.9443 O   0  5  0

+    3.3574    0.3076   -0.4531 C   0  0  1

+    2.8750    1.3914    1.6496 O   0  0  0

+   -2.2758    2.5185   -0.1352 C   0  0  0

+   -3.9350    0.7887   -0.2061 C   0  0  0

+    3.1479    0.4196   -1.8622 O   0  0  0

+   -3.5794    2.1361   -0.2216 C   0  0  0

+    1.5156   -2.4394    0.0000 H   0  0  0

+    0.3566    2.9181    0.0000 H   0  0  0

+    2.2866    2.3616    0.0000 H   0  0  0

+    3.7634   -1.8133    0.0000 H   0  0  0

+   -3.2685   -1.1909    0.0000 H   0  0  0

+    4.3755    0.5438    0.0000 H   0  0  0

+    3.9098    1.5384    0.0000 H   0  0  0

+   -2.0252    3.5332    0.0000 H   0  0  0

+   -4.9459    0.5232    0.0000 H   0  0  0

+    2.2262    0.9123    0.0000 H   0  0  0

+   -4.3285    2.8650    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  2  0

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+  7 10  1  0

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+  8 22  1  0

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+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5355-16-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+    0.6288   -0.1862    1.1386 C   0  0  0

+   -0.6864   -0.0358    1.8589 C   0  0  0

+    1.1724    0.8907    0.4634 C   0  0  0

+    1.2918   -1.3992    1.1592 C   0  0  0

+   -1.8183   -0.2073    0.8788 C   0  0  0

+    2.3818    0.7543   -0.1990 C   0  0  0

+    2.4987   -1.5421    0.5004 C   0  0  0

+   -2.5789    0.8895    0.4671 C   0  0  0

+   -2.1234   -1.4514    0.3631 C   0  0  0

+    3.0465   -0.4681   -0.1826 C   0  0  0

+    2.9178    1.8126   -0.8640 O   0  0  0

+   -3.5689    0.6991   -0.3989 N   0  0  0

+   -2.3051    2.1572    0.9539 N   0  0  0

+   -3.1245   -1.5689   -0.4971 N   0  0  0

+    4.2337   -0.6070   -0.8313 O   0  0  0

+    2.0130    2.9061   -0.6976 C   0  0  0

+   -3.8327   -0.5120   -0.8663 C   0  0  0

+    4.6578   -1.9570   -0.6319 C   0  0  0

+   -4.8705   -0.6764   -1.7670 N   0  0  0

+   -0.2054    0.7499    0.0000 H   0  0  0

+   -1.1958    0.7318    0.0000 H   0  0  0

+    0.7344    1.7011    0.0000 H   0  0  0

+    0.7760   -2.1625    0.0000 H   0  0  0

+    2.9328   -2.3546    0.0000 H   0  0  0

+   -1.5135   -2.1418    0.0000 H   0  0  0

+   -1.4280    2.4390    0.0000 H   0  0  0

+   -2.9877    2.7758    0.0000 H   0  0  0

+    2.7227    3.4934    0.0000 H   0  0  0

+    1.4257    3.6158    0.0000 H   0  0  0

+    1.3033    2.3188    0.0000 H   0  0  0

+    3.7789   -2.2331    0.0000 H   0  0  0

+    4.9339   -2.8359    0.0000 H   0  0  0

+    5.5367   -1.6809    0.0000 H   0  0  0

+   -5.4503    0.0395    0.0000 H   0  0  0

+   -5.2006   -1.5364    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

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+  7 10  1  0

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+  2 20  1  0

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+ 16 28  1  0

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+ 16 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98451-51-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    0.5138    0.3782   -0.1852 C   0  0  0

+   -0.4326   -0.6184   -0.0482 C   0  0  0

+    1.8652    0.0637   -0.1236 C   0  0  0

+    0.0806    1.8044   -0.4075 C   0  0  0

+   -0.0360   -1.9280    0.1505 C   0  0  0

+   -1.8729   -0.2842   -0.1137 N   0  3  0

+    2.2602   -1.2533    0.0757 C   0  0  0

+    2.8249    1.0691   -0.2613 N   0  0  0

+   -0.0758    2.4568    0.8542 O   0  0  0

+    1.3089   -2.2447    0.2123 C   0  0  0

+   -2.5914   -0.4954    0.8469 O   0  0  0

+   -2.3398    0.2022   -1.1281 O   0  5  0

+   -0.9135    2.0779    0.0000 H   0  0  0

+   -0.6387    1.0658    0.0000 H   0  0  0

+   -0.7418   -2.6796    0.0000 H   0  0  0

+    3.2625   -1.4951    0.0000 H   0  0  0

+    3.8267    0.8255    0.0000 H   0  0  0

+    2.5350    2.0585    0.0000 H   0  0  0

+   -0.3162    3.4594    0.0000 H   0  0  0

+    1.6011   -3.2334    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  4 13  1  0

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+  5 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+626-17-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.0001   -0.6790   -0.0004 C   0  0  0

+   -1.2051    0.0210   -0.0003 C   0  0  0

+    1.2051    0.0211   -0.0003 C   0  0  0

+   -1.1975    1.4185    0.0000 C   0  0  0

+   -2.4481   -0.6899    0.0000 C   0  0  0

+    1.1977    1.4182    0.0000 C   0  0  0

+    2.4481   -0.6899    0.0001 C   0  0  0

+   -0.0001    2.1055    0.0002 C   0  0  0

+   -3.4342   -1.2539    0.0003 N   0  0  0

+    3.4342   -1.2540    0.0003 N   0  0  0

+   -0.0001   -1.7243    0.0000 H   0  0  0

+   -2.1006    1.9448    0.0000 H   0  0  0

+    2.1008    1.9444    0.0000 H   0  0  0

+   -0.0001    3.1508    0.0000 H   0  0  0

+  1  2  2  0

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+  6  8  1  0

+  1 11  1  0

+  4 12  1  0

+  6 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+28322-02-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.0972    0.6300   -0.1617 C   0  0  0

+   -1.2670   -0.2794   -0.1012 C   0  0  0

+   -0.5138    1.9383    0.0651 C   0  0  0

+    1.2613    0.3719   -0.3919 C   0  0  0

+   -2.4164    0.4606    0.1637 C   0  0  0

+   -1.3650   -1.6633   -0.2611 C   0  0  0

+   -2.0067    1.9080    0.2845 C   0  0  0

+    0.4002    2.9706    0.0583 C   0  0  0

+    2.1704    1.4190   -0.3976 C   0  0  0

+    1.6980   -0.9365   -0.6156 N   0  0  0

+   -3.6392   -0.1680    0.2670 C   0  0  0

+   -2.5924   -2.2833   -0.1560 C   0  0  0

+    1.7404    2.7127   -0.1745 C   0  0  0

+    2.6813   -1.4579    0.1445 C   0  0  0

+   -3.7287   -1.5395    0.1075 C   0  0  0

+    3.2422   -2.8188   -0.1787 C   0  0  0

+    3.1149   -0.8318    1.0885 O   0  0  0

+   -0.5062   -2.2344    0.0000 H   0  0  0

+   -1.9259    2.9362    0.0000 H   0  0  0

+   -3.0219    2.0897    0.0000 H   0  0  0

+    0.0680    3.9469    0.0000 H   0  0  0

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+    0.9110   -1.6030    0.0000 H   0  0  0

+   -4.5015    0.3977    0.0000 H   0  0  0

+   -2.6500   -3.3130    0.0000 H   0  0  0

+    2.4204    3.4881    0.0000 H   0  0  0

+   -4.6514   -2.0001    0.0000 H   0  0  0

+    2.2887   -3.2118    0.0000 H   0  0  0

+    3.6352   -3.7723    0.0000 H   0  0  0

+    4.1957   -2.4258    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+ 12 25  1  0

+ 13 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+22181-94-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 43                          1 V2000

+    3.0051   -0.5057    0.0003 S   0  0  0

+    1.5053    0.5076    0.0012 C   0  0  0

+    4.5893    0.2655    0.0012 C   0  0  0

+    0.2751   -0.4022    0.0002 C   0  0  0

+    5.7647   -0.5055    0.0006 C   0  0  0

+    4.7011    1.5908   -0.0031 N   0  0  0

+   -0.9926    0.4543    0.0009 C   0  0  0

+    6.9987    0.1664    0.0008 C   0  0  0

+    6.0331   -1.8331   -0.0003 N   0  0  0

+    5.8840    2.1770   -0.0029 C   0  0  0

+   -2.2227   -0.4555   -0.0001 C   0  0  0

+    7.9615   -0.8109    0.0001 N   0  0  0

+    7.0105    1.4956    0.0010 N   0  0  0

+    7.3218   -2.0147   -0.0005 C   0  0  0

+   -3.4715    0.3881    0.0006 C   0  0  0

+   -4.6833   -0.2018   -0.0001 N   0  0  0

+   -3.3860    1.5979    0.0018 O   0  0  0

+   -5.8972    0.6183    0.0006 C   0  0  0

+   -7.1088   -0.2778   -0.0003 C   0  0  0

+   -8.3397    0.2577    0.0001 O   0  0  0

+   -6.9723   -1.4783   -0.0015 O   0  0  0

+   -9.5071   -0.6057   -0.0009 C   0  0  0

+  -10.7748    0.2508   -0.0002 C   0  0  0

+    2.1821    1.2991    0.0000 H   0  0  0

+    0.7954    1.2695    0.0000 H   0  0  0

+   -0.4017   -1.1936    0.0000 H   0  0  0

+    0.9850   -1.1641    0.0000 H   0  0  0

+   -0.3158    1.2458    0.0000 H   0  0  0

+   -1.7025    1.2162    0.0000 H   0  0  0

+    5.9277    3.2174    0.0000 H   0  0  0

+   -2.8994   -1.2470    0.0000 H   0  0  0

+   -1.5128   -1.2174    0.0000 H   0  0  0

+    8.9920   -0.6607    0.0000 H   0  0  0

+    7.7945   -2.9426    0.0000 H   0  0  0

+   -4.7567   -1.2406    0.0000 H   0  0  0

+   -5.2204    1.4098    0.0000 H   0  0  0

+   -6.6071    1.3802    0.0000 H   0  0  0

+  -10.1839   -1.3972    0.0000 H   0  0  0

+   -8.7972   -1.3676    0.0000 H   0  0  0

+  -10.1918    1.1137    0.0000 H   0  0  0

+  -11.6377    0.8338    0.0000 H   0  0  0

+  -11.3578   -0.6121    0.0000 H   0  0  0

+  2  1  1  0

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+ 22 20  1  0

+ 23 22  1  0

+ 10 13  1  0

+ 12 14  1  0

+  2 24  1  0

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+  7 28  1  0

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+ 10 30  1  0

+ 11 31  1  0

+ 11 32  1  0

+ 12 33  1  0

+ 14 34  1  0

+ 16 35  1  0

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+ 18 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+ 23 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+104-28-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 36                          1 V2000

+   -2.2151   -0.6923    0.1274 C   0  0  0

+   -3.3300   -1.4748    0.4517 C   0  0  0

+   -2.3881    0.6504   -0.2284 C   0  0  0

+   -0.8674   -1.2771    0.1664 C   0  0  0

+   -4.5894   -0.9208    0.4192 C   0  0  0

+   -3.6522    1.1948   -0.2578 C   0  0  0

+    0.2067   -0.5200   -0.1470 C   0  0  0

+   -4.7557    0.4135    0.0651 C   0  0  0

+    1.5069   -1.0841   -0.1094 C   0  0  0

+   -6.0000    0.9551    0.0345 O   0  0  0

+    2.5797   -0.3280   -0.4224 O   0  0  0

+    1.6553   -2.2499    0.2050 O   0  0  0

+   -5.8466    2.3203   -0.3589 C   0  0  0

+    3.7287   -1.1676   -0.2932 C   0  0  0

+    4.9866   -0.3670   -0.6359 C   0  0  0

+    5.1038    0.7417    0.2580 O   0  0  0

+    6.2910    1.4463   -0.1113 C   0  0  0

+    6.4764    2.6521    0.8121 C   0  0  0

+   -3.2294   -2.4895    0.0000 H   0  0  0

+   -1.5740    1.2644    0.0000 H   0  0  0

+   -0.7633   -2.2915    0.0000 H   0  0  0

+   -5.4072   -1.5299    0.0000 H   0  0  0

+   -3.7588    2.2089    0.0000 H   0  0  0

+    0.1025    0.4944    0.0000 H   0  0  0

+   -4.8333    2.2064    0.0000 H   0  0  0

+   -5.7327    3.3336    0.0000 H   0  0  0

+   -6.8599    2.4342    0.0000 H   0  0  0

+    3.0297   -1.9100    0.0000 H   0  0  0

+    4.3786   -1.9533    0.0000 H   0  0  0

+    5.3293   -1.3274    0.0000 H   0  0  0

+    5.9991   -0.2462    0.0000 H   0  0  0

+    6.5984    0.4741    0.0000 H   0  0  0

+    7.3077    1.5246    0.0000 H   0  0  0

+    7.4842    2.4971    0.0000 H   0  0  0

+    6.6314    3.6599    0.0000 H   0  0  0

+    5.4686    2.8071    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+  9 12  2  0

+ 10 13  1  0

+ 11 14  1  0

+ 14 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+ 17 18  1  0

+  6  8  2  0

+  2 19  1  0

+  3 20  1  0

+  4 21  1  0

+  5 22  1  0

+  6 23  1  0

+  7 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 17 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6341-85-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 16                          1 V2000

+    0.5631    0.2585    0.1220 C   0  0  0

+   -0.7716   -0.1895    0.7210 C   0  0  0

+    1.8405   -0.3825    0.6680 C   0  0  0

+    1.3151   -0.7023   -0.6218 O   0  0  0

+    0.6334    1.7205   -0.3237 C   0  0  0

+   -1.9150    0.5667    0.0415 C   0  0  0

+   -1.5781   -0.7792   -0.3006 O   0  0  0

+   -0.2962   -1.1081    0.0000 H   0  0  0

+    2.5327   -1.1511    0.0000 H   0  0  0

+    2.4676    0.4401    0.0000 H   0  0  0

+    1.6666    1.6708    0.0000 H   0  0  0

+    0.6831    2.7537    0.0000 H   0  0  0

+   -0.3998    1.7702    0.0000 H   0  0  0

+   -1.6016    1.5524    0.0000 H   0  0  0

+   -2.9488    0.5990    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  4  1  0

+  6  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+821-95-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 32                          1 V2000

+    0.0472   -0.3973    0.1373 C   0  0  0

+   -1.2260    0.4394   -0.0036 C   0  0  0

+    1.2699    0.5202    0.0746 C   0  0  0

+   -2.4487   -0.4782    0.0591 C   0  0  0

+    2.5431   -0.3164    0.2155 C   0  0  0

+   -3.7219    0.3585   -0.0818 C   0  0  0

+    3.7659    0.6011    0.1529 C   0  0  0

+   -4.9447   -0.5591   -0.0191 C   0  0  0

+    5.0199   -0.2230    0.2916 C   0  0  0

+   -6.2178    0.2776   -0.1600 C   0  0  0

+    5.9131   -0.2229   -0.6667 C   0  0  0

+   -0.6859   -1.2737    0.0000 H   0  0  0

+    0.8335   -1.2263    0.0000 H   0  0  0

+   -0.4929    1.3158    0.0000 H   0  0  0

+   -2.0124    1.2684    0.0000 H   0  0  0

+    2.0030    1.3967    0.0000 H   0  0  0

+    0.4836    1.3492    0.0000 H   0  0  0

+   -3.1818   -1.3546    0.0000 H   0  0  0

+   -1.6623   -1.3072    0.0000 H   0  0  0

+    1.8100   -1.1928    0.0000 H   0  0  0

+    3.3294   -1.1454    0.0000 H   0  0  0

+   -2.9888    1.2349    0.0000 H   0  0  0

+   -4.5082    1.1875    0.0000 H   0  0  0

+    4.4991    1.4775    0.0000 H   0  0  0

+    2.9796    1.4302    0.0000 H   0  0  0

+   -5.6779   -1.4355    0.0000 H   0  0  0

+   -4.1584   -1.3881    0.0000 H   0  0  0

+    4.6925   -1.3177    0.0000 H   0  0  0

+   -5.5902    1.2325    0.0000 H   0  0  0

+   -7.1727    0.9052    0.0000 H   0  0  0

+   -6.8454   -0.6773    0.0000 H   0  0  0

+    6.4845   -1.2124    0.0000 H   0  0  0

+    6.4843    0.7667    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  1  0

+  6  4  1  0

+  7  5  1  0

+  8  6  1  0

+  9  7  1  0

+ 10  8  1  0

+ 11  9  2  0

+  1 12  1  0

+  1 13  1  0

+  2 14  1  0

+  2 15  1  0

+  3 16  1  0

+  3 17  1  0

+  4 18  1  0

+  4 19  1  0

+  5 20  1  0

+  5 21  1  0

+  6 22  1  0

+  6 23  1  0

+  7 24  1  0

+  7 25  1  0

+  8 26  1  0

+  8 27  1  0

+  9 28  1  0

+ 10 29  1  0

+ 10 30  1  0

+ 10 31  1  0

+ 11 32  1  0

+ 11 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5694-00-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+    0.6151    0.0552   -0.6980 C   0  0  0

+   -0.7751    0.0007   -0.1190 C   0  0  0

+    1.5320    0.8317    0.2493 C   0  0  0

+    1.5265   -0.5961    0.1893 O   0  0  0

+   -1.4493    1.1423    0.1238 N   0  0  0

+   -1.2874   -1.0704    0.1285 O   0  0  0

+    0.3435   -0.8528    0.0000 H   0  0  0

+    2.4544    1.0493    0.0000 H   0  0  0

+    1.1052    1.6779    0.0000 H   0  0  0

+   -0.9835    1.9677    0.0000 H   0  0  0

+   -2.3970    1.1330    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  4  1  0

+  1  7  1  0

+  3  8  1  0

+  3  9  1  0

+  5 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+539-21-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+   -1.9143   -0.6873    0.0043 C   0  0  0

+   -1.2714   -2.0037    0.0026 C   0  0  0

+   -1.0957    0.5276    0.0043 C   0  0  0

+   -3.2310   -0.5959    0.0004 N   0  0  0

+    0.0726   -2.0970    0.0010 C   0  0  0

+    0.2483    0.4343    0.0028 C   0  0  0

+   -3.8458    0.6630    0.0021 N   0  0  0

+    0.8911   -0.8820    0.0010 C   0  0  0

+   -5.2187    0.7583   -0.0020 C   0  0  0

+    2.2079   -0.9734   -0.0001 N   0  0  0

+   -5.8225    1.9947   -0.0004 N   0  0  0

+   -5.9472   -0.3230   -0.0075 N   0  0  0

+    2.9907    0.1884   -0.0001 N   0  0  0

+    4.3353    0.0951   -0.0012 C   0  0  0

+    4.9267   -1.1159   -0.0024 N   0  0  0

+    5.2919    1.5149   -0.0012 S   0  0  0

+   -1.8481   -2.8596    0.0000 H   0  0  0

+   -1.5486    1.4550    0.0000 H   0  0  0

+    0.5255   -3.0244    0.0000 H   0  0  0

+    0.8250    1.2902    0.0000 H   0  0  0

+   -3.2691    1.5189    0.0000 H   0  0  0

+   -5.2458    2.8506    0.0000 H   0  0  0

+   -6.8521    2.0662    0.0000 H   0  0  0

+   -6.5239   -1.1789    0.0000 H   0  0  0

+    2.5378    1.1158    0.0000 H   0  0  0

+    4.3500   -1.9718    0.0000 H   0  0  0

+    5.9563   -1.1874    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

+  8 10  2  0

+  9 11  1  0

+  9 12  2  0

+ 10 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 14 16  2  0

+  6  8  1  0

+  2 17  1  0

+  3 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+123-42-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    1.0960   -0.1489    0.0335 C   0  0  0

+   -0.1539   -0.9994   -0.2020 C   0  0  0

+    1.1728    0.2471    1.5093 C   0  0  0

+    2.3402   -0.9555   -0.3436 C   0  0  0

+    1.0294    1.0290   -0.7729 O   0  0  0

+   -1.3826   -0.1418   -0.0417 C   0  0  0

+   -2.7496   -0.7761   -0.0423 C   0  0  0

+   -1.2718    1.0538    0.0874 O   0  0  0

+   -0.8961   -1.8276    0.0000 H   0  0  0

+    0.5784   -1.8363    0.0000 H   0  0  0

+    2.2645    0.0354    0.0000 H   0  0  0

+    1.3845    1.3388    0.0000 H   0  0  0

+    0.0811    0.4588    0.0000 H   0  0  0

+    1.7352   -1.8886    0.0000 H   0  0  0

+    3.2734   -1.5604    0.0000 H   0  0  0

+    2.9451   -0.0224    0.0000 H   0  0  0

+    0.9666    2.1393    0.0000 H   0  0  0

+   -3.2177    0.2327    0.0000 H   0  0  0

+   -3.7584   -1.2442    0.0000 H   0  0  0

+   -2.2815   -1.7849    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  6  7  1  0

+  6  8  2  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  7 18  1  0

+  7 19  1  0

+  7 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2912-62-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.9327    0.0065    0.2833 C   0  0  0

+   -0.4866   -0.4159    0.5631 C   0  0  0

+    1.6868    0.5977    1.2793 C   0  0  0

+    1.4822   -0.2025   -0.9680 C   0  0  0

+   -1.4208    0.3157   -0.3660 C   0  0  0

+   -0.6477   -2.1924    0.3010 Cl  0  0  0

+    2.9889    0.9853    1.0226 C   0  0  0

+    2.7839    0.1849   -1.2246 C   0  0  0

+   -1.3079    0.1856   -1.5615 O   0  0  0

+   -2.6592    1.3453    0.2819 Cl  0  0  0

+    3.5364    0.7815   -0.2300 C   0  0  0

+   -0.3207    0.4584    0.0000 H   0  0  0

+    1.2781    1.3883    0.0000 H   0  0  0

+    1.4492   -1.0918    0.0000 H   0  0  0

+    3.0187    1.8747    0.0000 H   0  0  0

+    3.1947   -0.6045    0.0000 H   0  0  0

+    4.4154    0.9206    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  7 11  2  0

+  8 11  1  0

+  2 12  1  0

+  3 13  1  0

+  4 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+538-41-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    1.7514    0.3040   -0.0014 C   0  0  0

+    0.4012    0.5050   -0.0016 N   0  0  0

+    2.6234    1.3981   -0.0014 C   0  0  0

+    2.2666   -0.9963    0.0046 C   0  0  0

+   -0.4012   -0.5050   -0.0016 N   0  0  0

+    3.9841    1.1913   -0.0013 C   0  0  0

+    3.6291   -1.1950    0.0047 C   0  0  0

+   -1.7514   -0.3040   -0.0017 C   0  0  0

+    4.4931   -0.1043   -0.0012 C   0  0  0

+   -2.6234   -1.3981   -0.0017 C   0  0  0

+   -2.2667    0.9963    0.0040 C   0  0  0

+    5.8709   -0.3094   -0.0015 N   0  0  0

+   -3.9841   -1.1913   -0.0014 C   0  0  0

+   -3.6291    1.1950    0.0043 C   0  0  0

+   -4.4931    0.1043   -0.0011 C   0  0  0

+   -5.8709    0.3094   -0.0008 N   0  0  0

+    2.2426    2.3697    0.0000 H   0  0  0

+    1.6192   -1.8148    0.0000 H   0  0  0

+    4.6351    2.0069    0.0000 H   0  0  0

+    4.0143   -2.1649    0.0000 H   0  0  0

+   -2.2426   -2.3697    0.0000 H   0  0  0

+   -1.6193    1.8148    0.0000 H   0  0  0

+    6.2539   -1.2801    0.0000 H   0  0  0

+    6.5201    0.5077    0.0000 H   0  0  0

+   -4.6351   -2.0069    0.0000 H   0  0  0

+   -4.0143    2.1649    0.0000 H   0  0  0

+   -6.2539    1.2801    0.0000 H   0  0  0

+   -6.5201   -0.5077    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  8 10  1  0

+  8 11  2  0

+  9 12  1  0

+ 10 13  2  0

+ 11 14  1  0

+ 13 15  1  0

+ 15 16  1  0

+  7  9  2  0

+ 14 15  2  0

+  3 17  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67-45-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -0.8070   -0.0374   -0.0012 C   0  0  0

+   -1.9657    0.6619   -0.0003 O   0  0  0

+    0.4704    0.4859    0.0004 C   0  0  0

+   -1.1725   -1.4680    0.0021 C   0  0  0

+   -2.9974   -0.1866   -0.0017 C   0  0  0

+    1.5293   -0.3331   -0.0008 N   0  0  0

+   -2.5350   -1.5052    0.0048 C   0  0  0

+   -4.4304    0.2140   -0.0008 N   0  3  0

+    2.7230    0.1559    0.0007 N   0  0  0

+   -5.3009   -0.6378   -0.0023 O   0  0  0

+   -4.7821    1.5857    0.0017 O   0  5  0

+    3.8574   -0.5573   -0.0002 C   0  0  0

+    3.0610    1.5875   -0.0025 C   0  0  0

+    4.9662    0.1896    0.0018 O   0  0  0

+    3.8766   -1.7711   -0.0023 O   0  0  0

+    4.6019    1.6003    0.0013 C   0  0  0

+    0.6077    1.4989    0.0000 H   0  0  0

+   -0.5345   -2.2667    0.0000 H   0  0  0

+   -3.1148   -2.3471    0.0000 H   0  0  0

+    3.1343    2.6071    0.0000 H   0  0  0

+    2.0505    1.7421    0.0000 H   0  0  0

+    5.6092    1.7745    0.0000 H   0  0  0

+    4.5102    2.6184    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  8 10  2  0

+  8 11  1  0

+  9 12  1  0

+  9 13  1  0

+ 12 14  1  0

+ 12 15  2  0

+ 13 16  1  0

+  5  7  2  0

+ 14 16  1  0

+  3 17  1  0

+  4 18  1  0

+  7 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+ 16 22  1  0

+ 16 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1007-28-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -2.1159   -0.9560   -0.0004 N   0  0  0

+   -3.3779   -0.2119    0.0014 C   0  0  0

+   -0.9145   -0.2770    0.0012 C   0  0  0

+   -4.5499   -1.1954   -0.0009 C   0  0  0

+    0.2321   -0.9522   -0.0004 N   0  0  0

+   -0.9015    1.0517   -0.0012 N   0  0  0

+    1.3844   -0.3019    0.0011 C   0  0  0

+    0.2572    1.7018    0.0003 C   0  0  0

+    2.8781   -1.1865   -0.0010 Cl  0  0  0

+    1.4006    1.0208    0.0046 N   0  0  0

+    0.2750    3.0817   -0.0026 N   0  0  0

+   -2.1250   -1.9541    0.0000 H   0  0  0

+   -2.7770    0.5851    0.0000 H   0  0  0

+   -4.1018    0.4753    0.0000 H   0  0  0

+   -5.1915   -0.4308    0.0000 H   0  0  0

+   -5.3145   -1.8370    0.0000 H   0  0  0

+   -3.9083   -1.9600    0.0000 H   0  0  0

+    1.1458    3.5696    0.0000 H   0  0  0

+   -0.5829    3.5919    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  5  1  0

+  8  6  2  0

+  9  7  1  0

+ 10  7  2  0

+ 11  8  1  0

+  8 10  1  0

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+  2 13  1  0

+  2 14  1  0

+  4 15  1  0

+  4 16  1  0

+  4 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+105596-42-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 33                          1 V2000

+   -0.1491    0.3445    0.1087 C   0  0  0

+   -1.4013   -0.4167    0.0635 C   0  0  0

+   -0.1293    1.7346    0.2421 C   0  0  0

+    1.0748   -0.3583    0.0196 C   0  0  0

+   -2.6503    0.2022    0.1504 C   0  0  0

+   -1.3350   -1.8228   -0.0721 C   0  0  0

+   -1.4270    2.5008    0.3445 C   0  0  0

+    1.0598    2.4023    0.2797 C   0  0  0

+    2.2809    0.3555    0.0607 C   0  0  0

+    1.0729   -1.7667   -0.1091 C   0  0  0

+   -2.7398    1.7028    0.2963 C   0  0  0

+   -3.7901   -0.5461    0.1042 C   0  0  0

+   -0.0783   -2.4654   -0.1617 C   0  0  0

+   -2.5237   -2.5650   -0.1167 C   0  0  0

+   -2.1752    2.3242   -0.8601 O   0  0  0

+    2.2637    1.7133    0.1864 C   0  0  0

+    3.5713   -0.3639   -0.0314 N   0  3  0

+   -3.7266   -1.9285   -0.0291 C   0  0  0

+    3.7684   -1.3513    0.6540 O   0  0  0

+    4.4360    0.0315   -0.7927 O   0  5  0

+   -1.2702    3.5330    0.0000 H   0  0  0

+    1.0641    3.4464    0.0000 H   0  0  0

+    1.9824   -2.2794    0.0000 H   0  0  0

+   -3.7244    2.0500    0.0000 H   0  0  0

+   -4.7200   -0.0714    0.0000 H   0  0  0

+   -0.0403   -3.5088    0.0000 H   0  0  0

+   -2.4864   -3.6084    0.0000 H   0  0  0

+    3.1636    2.2428    0.0000 H   0  0  0

+   -4.6084   -2.4875    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

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+  4 10  1  0

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+  6 13  1  0

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+ 14 18  2  0

+  7 21  1  0

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+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+72848-48-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.2874    0.4464   -0.0071 C   0  0  0

+   -0.9453   -0.9812   -0.0054 C   0  0  0

+   -0.3270    1.3643   -0.0066 N   0  0  0

+   -2.6496    0.8168   -0.0034 C   0  0  0

+    0.3268   -1.3641   -0.0029 N   0  0  0

+   -1.9917   -1.9288   -0.0061 C   0  0  0

+    0.9454    0.9813   -0.0045 C   0  0  0

+   -3.6059   -0.1462    0.0016 C   0  0  0

+    1.2874   -0.4461   -0.0019 C   0  0  0

+   -3.2806   -1.5038   -0.0083 C   0  0  0

+    1.9917    1.9288   -0.0034 C   0  0  0

+   -5.0312    0.2534    0.0060 N   0  3  0

+    2.6494   -0.8167    0.0006 C   0  0  0

+    3.2808    1.5038   -0.0008 C   0  0  0

+   -5.9023   -0.5979    0.0106 O   0  0  0

+   -5.3328    1.4334    0.0051 O   0  5  0

+    3.6060    0.1462    0.0014 C   0  0  0

+    5.0312   -0.2535    0.0045 N   0  3  0

+    5.9024    0.5976    0.0052 O   0  0  0

+    5.3327   -1.4336    0.0063 O   0  5  0

+   -2.9130    1.8001    0.0000 H   0  0  0

+   -1.7808   -2.9247    0.0000 H   0  0  0

+   -4.0298   -2.1930    0.0000 H   0  0  0

+    1.7808    2.9247    0.0000 H   0  0  0

+    2.9126   -1.8001    0.0000 H   0  0  0

+    4.0300    2.1930    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+ 11 14  2  0

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+ 13 17  2  0

+ 17 18  1  0

+ 18 19  2  0

+ 18 20  1  0

+  7  9  2  0

+  8 10  1  0

+ 14 17  1  0

+  4 21  1  0

+  6 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106-24-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+    1.6817   -1.0532    0.2429 C   0  0  0

+    0.2636   -1.2231    0.7239 C   0  0  0

+    2.3715    0.0026    0.5973 C   0  0  0

+    2.3082   -2.1009   -0.6407 C   0  0  0

+   -0.6955   -0.5766   -0.2776 C   0  0  0

+    2.8321    0.9870   -0.4467 C   0  0  0

+   -2.1135   -0.7465    0.2035 C   0  0  0

+    2.5398    2.3159   -0.0101 O   0  0  0

+   -3.0029    0.1847   -0.0374 C   0  0  0

+   -3.6501    0.9223    1.1063 C   0  0  0

+   -3.3787    0.5184   -1.4581 C   0  0  0

+   -0.4533   -1.8166    0.0000 H   0  0  0

+    0.6306   -2.0784    0.0000 H   0  0  0

+    3.1846   -0.4503    0.0000 H   0  0  0

+    1.5094   -2.5786    0.0000 H   0  0  0

+    2.7859   -2.8997    0.0000 H   0  0  0

+    3.1070   -1.6232    0.0000 H   0  0  0

+    0.0214    0.0169    0.0000 H   0  0  0

+   -1.0626    0.2787    0.0000 H   0  0  0

+    3.5174    0.3572    0.0000 H   0  0  0

+    3.6388    1.4511    0.0000 H   0  0  0

+   -2.4279   -1.6225    0.0000 H   0  0  0

+    2.3399    3.2249    0.0000 H   0  0  0

+   -2.9505    1.5361    0.0000 H   0  0  0

+   -4.2639    1.6219    0.0000 H   0  0  0

+   -4.3497    0.3085    0.0000 H   0  0  0

+   -2.7607    1.2143    0.0000 H   0  0  0

+   -4.0746    1.1364    0.0000 H   0  0  0

+   -3.9967   -0.1775    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  2  0

+  9 10  1  0

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+  2 12  1  0

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+ 10 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+122-62-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 80 79                          1 V2000

+    9.2483    0.4319   -0.2009 C   0  0  0

+    8.0237   -0.4853   -0.2022 C   0  0  0

+   10.5213   -0.4169   -0.2020 C   0  0  0

+    9.2242    1.3165   -1.4491 C   0  0  0

+    6.8157    0.3202   -0.2011 O   0  0  0

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+    5.6124   -0.2746   -0.2019 C   0  0  0

+   12.5198   -1.0886    1.1385 C   0  0  0

+    4.3586    0.5615   -0.2008 C   0  0  0

+    5.5345   -1.4803   -0.2035 O   0  0  0

+   13.3136   -0.8190    2.4184 C   0  0  0

+    3.1340   -0.3558   -0.2020 C   0  0  0

+    1.8611    0.4931   -0.2009 C   0  0  0

+    0.6365   -0.4242   -0.2021 C   0  0  0

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+  -12.9462   -0.2561    0.0000 H   0  0  0

+  1  2  1  0

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+ 29 77  1  0

+ 30 78  1  0

+ 30 79  1  0

+ 30 80  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+21314-05-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.8322   -0.7283    0.1590 N   0  0  0

+   -1.8323    0.1909   -0.0493 C   0  0  0

+    0.5465   -0.4807    0.1083 C   0  0  0

+   -1.4292   -1.9259    0.4304 C   0  0  0

+   -3.0403   -0.5101    0.1032 C   0  0  0

+   -1.8695    1.4875   -0.3382 N   0  0  0

+    1.3421   -1.1610   -0.8034 C   0  0  0

+    1.1182    0.4497    0.9659 C   0  0  0

+   -2.7236   -1.7935    0.4003 N   0  0  0

+   -4.2432    0.1986   -0.0584 C   0  0  0

+   -3.0203    2.1103   -0.4805 C   0  0  0

+    2.7006   -0.9148   -0.8510 C   0  0  0

+    2.4769    0.6914    0.9136 C   0  0  0

+   -4.1809    1.4943   -0.3468 N   0  0  0

+   -5.4641   -0.4383    0.0793 N   0  0  0

+    3.2679    0.0079    0.0081 C   0  0  0

+    4.7239    0.2694   -0.0454 N   0  3  0

+    5.2249    1.0820    0.7109 O   0  0  0

+    5.4209   -0.3282   -0.8458 O   0  5  0

+   -0.9540   -2.7892    0.0000 H   0  0  0

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+   -5.5062   -1.4229    0.0000 H   0  0  0

+  1  2  1  0

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+  5  9  1  0

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+  4 20  1  0

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+  8 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+589-18-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.8603   -0.2019   -0.2601 C   0  0  0

+   -0.0710   -1.3174   -0.0499 C   0  0  0

+   -0.2842    1.0537   -0.3053 C   0  0  0

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+    1.0813    1.1941   -0.1402 C   0  0  0

+   -3.0332    0.3704    0.5761 O   0  0  0

+    1.8703    0.0789    0.0699 C   0  0  0

+    3.3587    0.2319    0.2493 C   0  0  0

+   -0.4967   -2.2548    0.0000 H   0  0  0

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+    4.3828    0.3372    0.0000 H   0  0  0

+    3.2534    1.2560    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  8  9  1  0

+  6  8  2  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+994-05-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    0.0280   -0.4062   -0.0037 C   0  0  0

+   -1.4773   -0.5061    0.2512 C   0  0  0

+    0.4661    0.9305    0.2482 O   0  0  0

+    0.7679   -1.3693    0.9268 C   0  0  0

+    0.3243   -0.7743   -1.4589 C   0  0  0

+   -2.1310    0.8511   -0.0162 C   0  0  0

+    1.8673    0.9652   -0.0299 C   0  0  0

+   -2.4765   -0.8387    0.0000 H   0  0  0

+   -1.2745   -1.5395    0.0000 H   0  0  0

+   -0.0672   -2.0109    0.0000 H   0  0  0

+    1.4095   -2.2044    0.0000 H   0  0  0

+    1.6030   -0.7277    0.0000 H   0  0  0

+   -0.4961   -1.4346    0.0000 H   0  0  0

+    0.9846   -1.5947    0.0000 H   0  0  0

+    1.1447   -0.1140    0.0000 H   0  0  0

+   -1.1822    1.3081    0.0000 H   0  0  0

+   -2.5880    1.7999    0.0000 H   0  0  0

+   -3.0798    0.3941    0.0000 H   0  0  0

+    1.8934   -0.0876    0.0000 H   0  0  0

+    2.9201    0.9913    0.0000 H   0  0  0

+    1.8412    2.0180    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  2  8  1  0

+  2  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  7 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95-50-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    0.1417    0.6922    0.0028 C   0  0  0

+    0.1417   -0.6922    0.0003 C   0  0  0

+    1.3403    1.3831    0.0028 C   0  0  0

+   -1.3614    1.5607   -0.0015 Cl  0  0  0

+    1.3402   -1.3832   -0.0021 C   0  0  0

+   -1.3615   -1.5607    0.0008 Cl  0  0  0

+    2.5367    0.6913    0.0004 C   0  0  0

+    2.5367   -0.6913   -0.0021 C   0  0  0

+    1.3410    2.4207    0.0000 H   0  0  0

+    1.3409   -2.4208    0.0000 H   0  0  0

+    3.4354    1.2098    0.0000 H   0  0  0

+    3.4355   -1.2098    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  8  1  0

+  3  9  1  0

+  5 10  1  0

+  7 11  1  0

+  8 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1148-79-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    1.1562    0.7314   -0.0035 C   0  0  0

+    0.0001    0.0842   -0.0037 N   0  0  0

+    1.1911    2.1250   -0.0006 C   0  0  0

+    2.4268   -0.0350   -0.0002 C   0  0  0

+   -1.1563    0.7315   -0.0012 C   0  0  0

+    0.0001    2.8322    0.0021 C   0  0  0

+    2.3934   -1.4272    0.0027 C   0  0  0

+    3.5851    0.6118   -0.0054 N   0  0  0

+   -1.1912    2.1247    0.0014 C   0  0  0

+   -2.4268   -0.0349   -0.0015 C   0  0  0

+    3.5873   -2.1289    0.0058 C   0  0  0

+    4.7347   -0.0306   -0.0027 C   0  0  0

+   -2.3934   -1.4272   -0.0045 C   0  0  0

+   -3.5852    0.6118    0.0065 N   0  0  0

+    4.7756   -1.4135    0.0059 C   0  0  0

+   -3.5872   -2.1289   -0.0048 C   0  0  0

+   -4.7347   -0.0306    0.0065 C   0  0  0

+   -4.7756   -1.4135   -0.0021 C   0  0  0

+    2.1002    2.6275    0.0000 H   0  0  0

+    0.0001    3.8709    0.0000 H   0  0  0

+    1.4857   -1.9322    0.0000 H   0  0  0

+   -2.1003    2.6272    0.0000 H   0  0  0

+    3.5928   -3.1676    0.0000 H   0  0  0

+    5.6227    0.5083    0.0000 H   0  0  0

+   -1.4857   -1.9322    0.0000 H   0  0  0

+    5.6874   -1.9112    0.0000 H   0  0  0

+   -3.5926   -3.1676    0.0000 H   0  0  0

+   -5.6228    0.5082    0.0000 H   0  0  0

+   -5.6873   -1.9112    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  3  2  0

+  7  4  2  0

+  8  4  1  0

+  9  5  2  0

+ 10  5  1  0

+ 11  7  1  0

+ 12  8  2  0

+ 13 10  2  0

+ 14 10  1  0

+ 15 11  2  0

+ 16 13  1  0

+ 17 14  2  0

+ 18 16  2  0

+  6  9  1  0

+ 12 15  1  0

+ 17 18  1  0

+  3 19  1  0

+  6 20  1  0

+  7 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+612-83-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.7058   -0.2276    0.2666 C   0  0  0

+   -0.7058    0.2277    0.2665 C   0  0  0

+    1.7185    0.6382   -0.1433 C   0  0  0

+    1.0223   -1.5202    0.6822 C   0  0  0

+   -1.7185   -0.6381   -0.1435 C   0  0  0

+   -1.0223    1.5204    0.6819 C   0  0  0

+    3.0309    0.2125   -0.1419 C   0  0  0

+    2.3351   -1.9418    0.6821 C   0  0  0

+   -3.0309   -0.2124   -0.1423 C   0  0  0

+   -2.3351    1.9419    0.6816 C   0  0  0

+    3.3432   -1.0793    0.2682 C   0  0  0

+    4.2930    1.2895   -0.6527 Cl  0  0  0

+   -3.3432    1.0793    0.2680 C   0  0  0

+   -4.2929   -1.2896   -0.6527 Cl  0  0  0

+    4.6725   -1.5089    0.2686 N   0  0  0

+   -4.6726    1.5086    0.2691 N   0  0  0

+    1.5163    1.6523    0.0000 H   0  0  0

+    0.2657   -2.2252    0.0000 H   0  0  0

+   -1.5163   -1.6522    0.0000 H   0  0  0

+   -0.2657    2.2254    0.0000 H   0  0  0

+    2.5390   -2.9556    0.0000 H   0  0  0

+   -2.5391    2.9557    0.0000 H   0  0  0

+    4.8891   -2.5201    0.0000 H   0  0  0

+    5.4399   -0.8157    0.0000 H   0  0  0

+   -4.8894    2.5197    0.0000 H   0  0  0

+   -5.4398    0.8153    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  2  0

+  7 12  1  0

+  9 13  2  0

+  9 14  1  0

+ 11 15  1  0

+ 13 16  1  0

+  8 11  1  0

+ 10 13  1  0

+  3 17  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+114451-08-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -0.2258   -0.1908   -0.0124 C   0  0  0

+   -1.6615   -0.4554   -0.0292 C   0  0  0

+    0.2094    1.1367    0.0544 C   0  0  0

+    0.8704   -0.9709   -0.0428 N   0  0  0

+   -2.5612    0.6360    0.0225 C   0  0  0

+   -2.1695   -1.7591   -0.0955 C   0  0  0

+    1.5880    1.0835    0.0558 N   0  0  0

+   -0.7178    2.1818    0.1040 C   0  0  0

+    1.9399   -0.2273   -0.0057 C   0  0  0

+   -2.0533    1.9487    0.0888 C   0  0  0

+   -3.8780    0.4088    0.0075 N   0  0  0

+   -3.5284   -1.9234   -0.1075 C   0  0  0

+    2.5019    2.2270    0.1145 C   0  0  0

+    3.3303   -0.7351   -0.0223 N   0  3  0

+   -4.3601   -0.8096   -0.0545 C   0  0  0

+    4.1293   -0.2964   -0.8301 O   0  0  0

+    3.6753   -1.5917    0.7719 O   0  5  0

+   -1.5353   -2.5767    0.0000 H   0  0  0

+   -0.3765    3.1586    0.0000 H   0  0  0

+   -2.7097    2.7486    0.0000 H   0  0  0

+   -3.9357   -2.8746    0.0000 H   0  0  0

+    3.3102    1.5810    0.0000 H   0  0  0

+    3.1479    3.0353    0.0000 H   0  0  0

+    1.6936    2.8730    0.0000 H   0  0  0

+   -5.3858   -0.9461    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  2  0

+ 14 16  2  0

+ 14 17  1  0

+  7  9  1  0

+  8 10  2  0

+ 12 15  1  0

+  6 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+51042-51-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+   -2.0374   -0.5085   -0.0018 C   0  0  0

+   -3.0478    0.4570   -0.0008 C   0  0  0

+   -0.6216   -0.0986   -0.0009 C   0  0  0

+   -2.3757   -1.8640    0.0021 C   0  0  0

+   -4.3703    0.0660   -0.0012 C   0  0  0

+    0.3464   -1.0287   -0.0019 C   0  0  0

+   -3.7029   -2.2401    0.0069 C   0  0  0

+   -4.6979   -1.2787   -0.0026 C   0  0  0

+   -5.4420    1.0870    0.0004 N   0  3  0

+    1.7622   -0.6188   -0.0009 C   0  0  0

+   -6.6105    0.7433    0.0000 O   0  0  0

+   -5.1553    2.2708    0.0020 O   0  5  0

+    2.7727   -1.5843   -0.0019 C   0  0  0

+    2.1006    0.7367   -0.0048 C   0  0  0

+    4.0951   -1.1933   -0.0010 C   0  0  0

+    3.4277    1.1128   -0.0038 C   0  0  0

+    4.4227    0.1513    0.0010 C   0  0  0

+    5.8446    0.5630    0.0020 N   0  3  0

+    6.1363    1.7455    0.0037 O   0  0  0

+    6.7229   -0.2809    0.0011 O   0  5  0

+   -2.8035    1.4656    0.0000 H   0  0  0

+   -0.3731    0.9090    0.0000 H   0  0  0

+   -1.6304   -2.5861    0.0000 H   0  0  0

+    0.0979   -2.0363    0.0000 H   0  0  0

+   -3.9557   -3.2466    0.0000 H   0  0  0

+   -5.6947   -1.5673    0.0000 H   0  0  0

+    2.5285   -2.5929    0.0000 H   0  0  0

+    1.3553    1.4588    0.0000 H   0  0  0

+    4.8465   -1.9091    0.0000 H   0  0  0

+    3.6805    2.1193    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 17 18  1  0

+ 18 19  2  0

+ 18 20  1  0

+  7  8  2  0

+ 16 17  2  0

+  2 21  1  0

+  3 22  1  0

+  4 23  1  0

+  6 24  1  0

+  7 25  1  0

+  8 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+34331-95-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.4844    1.2045    0.4074 C   0  0  0

+   -0.1763   -0.0007    0.6391 C   0  0  0

+    1.8679    1.2060   -0.0786 C   0  0  0

+   -0.1583    2.4419    0.6273 C   0  0  0

+    0.4863   -1.2042    0.4059 C   0  0  0

+   -1.5980   -0.0023    1.1390 C   0  0  0

+    2.5310    0.0022   -0.3109 C   0  0  0

+    2.5068    2.4445   -0.3031 C   0  0  0

+    0.5142    3.5972    0.3912 C   0  0  0

+    1.8701   -1.2026   -0.0801 C   0  0  0

+   -0.1521   -2.4431    0.6303 C   0  0  0

+   -2.8310   -0.0020   -0.3923 Br  0  0  0

+    3.9528    0.0037   -0.8104 C   0  0  0

+    1.8324    3.5985   -0.0663 C   0  0  0

+    2.5114   -2.4399   -0.3053 C   0  0  0

+    0.5227   -3.5968    0.3933 C   0  0  0

+    1.8392   -3.5953   -0.0691 C   0  0  0

+   -1.1888    2.4667    0.0000 H   0  0  0

+   -2.1132   -0.8951    0.0000 H   0  0  0

+   -1.0820   -0.8946    0.0000 H   0  0  0

+    3.5372    2.4716    0.0000 H   0  0  0

+    0.0000    4.4905    0.0000 H   0  0  0

+   -1.1825   -2.4706    0.0000 H   0  0  0

+    3.9539   -1.0271    0.0000 H   0  0  0

+    4.9836    0.0048    0.0000 H   0  0  0

+    3.9517    1.0345    0.0000 H   0  0  0

+    2.3450    4.4928    0.0000 H   0  0  0

+    3.5419   -2.4650    0.0000 H   0  0  0

+    0.0103   -4.4912    0.0000 H   0  0  0

+    2.3536   -4.4885    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+ 10 15  1  0

+ 11 16  2  0

+ 15 17  2  0

+  7 10  2  0

+  9 14  1  0

+ 16 17  1  0

+  4 18  1  0

+  6 19  1  0

+  6 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+65-85-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.1252   -0.0182    0.0033 C   0  0  0

+    0.6000   -1.2116    0.0029 C   0  0  0

+    0.5518    1.2027    0.0009 C   0  0  0

+   -1.6022   -0.0476    0.0000 C   0  0  0

+    1.9788   -1.1770    0.0002 C   0  0  0

+    1.9313    1.2228   -0.0018 C   0  0  0

+   -2.2988    1.1055    0.0004 O   0  0  0

+   -2.1885   -1.1114   -0.0030 O   0  0  0

+    2.6436    0.0368   -0.0022 C   0  0  0

+    0.1027   -2.1223    0.0000 H   0  0  0

+    0.0187    2.0929    0.0000 H   0  0  0

+    2.5188   -2.0630    0.0000 H   0  0  0

+    2.4357    2.1295    0.0000 H   0  0  0

+   -2.8353    1.9936    0.0000 H   0  0  0

+    3.6810    0.0574    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6  9  2  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+94-70-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.1297   -0.0450   -0.0022 C   0  0  0

+   -0.9398   -0.9378   -0.0004 C   0  0  0

+   -0.1111    1.3189   -0.0020 C   0  0  0

+    1.4073   -0.5117    0.0014 O   0  0  0

+   -2.2406   -0.4559    0.0017 C   0  0  0

+   -0.7024   -2.3172   -0.0011 N   0  0  0

+   -1.4105    1.7920    0.0000 C   0  0  0

+    2.2646    0.6316   -0.0017 C   0  0  0

+   -2.4725    0.9067    0.0019 C   0  0  0

+    3.7246    0.1741    0.0022 C   0  0  0

+    0.6852    1.9872    0.0000 H   0  0  0

+   -3.0408   -1.1195    0.0000 H   0  0  0

+   -1.5015   -2.9822    0.0000 H   0  0  0

+    0.2730   -2.6768    0.0000 H   0  0  0

+   -1.5893    2.8161    0.0000 H   0  0  0

+    2.6856    1.5821    0.0000 H   0  0  0

+    1.3677    1.1573    0.0000 H   0  0  0

+   -3.4477    1.2667    0.0000 H   0  0  0

+    3.4137   -0.8179    0.0000 H   0  0  0

+    4.7166   -0.1368    0.0000 H   0  0  0

+    4.0355    1.1661    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  8 10  1  0

+  7  9  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1520-21-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -2.4834    0.4531   -0.0001 C   0  0  0

+   -3.2905   -0.5991   -0.0020 C   0  0  0

+   -1.0185    0.2604   -0.0008 C   0  0  0

+   -0.1676    1.3669    0.0013 C   0  0  0

+   -0.4825   -1.0289    0.0022 C   0  0  0

+    1.1984    1.1840    0.0010 C   0  0  0

+    0.8840   -1.2054    0.0020 C   0  0  0

+    1.7291   -0.1010   -0.0013 C   0  0  0

+    3.1126   -0.2829   -0.0020 N   0  0  0

+   -2.8827    1.4166    0.0000 H   0  0  0

+   -4.3246   -0.4631    0.0000 H   0  0  0

+   -2.8912   -1.5626    0.0000 H   0  0  0

+   -0.5652    2.3311    0.0000 H   0  0  0

+   -1.1159   -1.8575    0.0000 H   0  0  0

+    1.8347    2.0104    0.0000 H   0  0  0

+    1.2850   -2.1682    0.0000 H   0  0  0

+    3.5119   -1.2464    0.0000 H   0  0  0

+    3.7474    0.5447    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  5  2  0

+  8  6  2  0

+  9  8  1  0

+  7  8  1  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+95-69-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.2215    0.8139    0.0018 C   0  0  0

+   -1.7426   -0.4734    0.0004 C   0  0  0

+    0.1467    1.0037    0.0017 C   0  0  0

+   -2.1479    2.0025   -0.0028 C   0  0  0

+   -0.8857   -1.5668   -0.0011 C   0  0  0

+   -3.1264   -0.6684    0.0010 N   0  0  0

+    0.9978   -0.0871    0.0001 C   0  0  0

+    0.4812   -1.3711   -0.0013 C   0  0  0

+    2.7168    0.1552    0.0000 Cl  0  0  0

+    0.5381    1.9690    0.0000 H   0  0  0

+   -1.3264    2.6428    0.0000 H   0  0  0

+   -2.7882    2.8240    0.0000 H   0  0  0

+   -2.9694    1.3622    0.0000 H   0  0  0

+   -1.2739   -2.5333    0.0000 H   0  0  0

+   -3.7680    0.1521    0.0000 H   0  0  0

+   -3.5162   -1.6343    0.0000 H   0  0  0

+    1.1241   -2.1906    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  7  8  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88020-91-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -0.1961    0.6039   -0.0663 C   0  0  0

+   -0.0055   -0.6741   -0.1172 C   0  0  0

+    1.0728    1.3219    0.0453 C   0  0  0

+   -1.4840    1.2854   -0.1164 C   0  0  0

+    1.4450   -0.9086   -0.0409 C   0  0  0

+   -1.2159   -1.5100   -0.2312 C   0  0  0

+    2.0826    0.2525    0.0545 C   0  0  0

+    1.0165    2.6290    0.1050 C   0  0  0

+   -2.5602    0.5436   -0.2228 C   0  0  0

+   -1.4447    2.7558   -0.0419 C   0  0  0

+    2.2261   -2.1596   -0.0554 C   0  0  0

+   -2.4004   -0.9264   -0.2741 C   0  0  0

+    3.5505    0.2810    0.1455 C   0  0  0

+   -0.2679    3.3467    0.0620 C   0  0  0

+    3.5371   -2.1292    0.0255 C   0  0  0

+   -3.6314   -1.7879   -0.3903 C   0  0  0

+    4.2398   -0.8391    0.1328 C   0  0  0

+   -4.4770   -1.5651    0.7399 O   0  0  0

+   -1.1358   -2.6005    0.0000 H   0  0  0

+    1.9475    3.2025    0.0000 H   0  0  0

+   -3.5543    0.9989    0.0000 H   0  0  0

+   -2.3676    3.3423    0.0000 H   0  0  0

+    1.7069   -3.1220    0.0000 H   0  0  0

+    4.0746    1.2407    0.0000 H   0  0  0

+   -0.2437    4.4399    0.0000 H   0  0  0

+    4.1064   -3.0628    0.0000 H   0  0  0

+   -4.1478   -2.7518    0.0000 H   0  0  0

+   -2.8137   -2.5138    0.0000 H   0  0  0

+    5.3329   -0.8102    0.0000 H   0  0  0

+   -5.5344   -1.2865    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  1  0

+ 11 15  2  0

+ 12 16  1  0

+ 13 17  2  0

+ 16 18  1  0

+  5  7  2  0

+  9 12  1  0

+ 10 14  2  0

+ 15 17  1  0

+  6 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+98025-31-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+   -2.8865   -0.7102    0.1840 C   0  0  2

+   -4.0897    0.1955    0.1284 C   0  0  0

+   -1.6113    0.1292    0.0832 C   0  0  0

+   -2.9369   -1.6605   -0.9350 N   0  0  0

+   -4.6017    0.7017    1.2613 O   0  0  0

+   -4.5936    0.4660   -0.9359 O   0  0  0

+   -0.1630   -0.9609    0.1501 S   0  0  0

+    1.1255    0.2336    0.0174 C   0  0  0

+    2.3907   -0.1542    0.0258 C   0  0  0

+    0.7352    1.9192   -0.1242 Cl  0  0  0

+    3.6602    1.0226   -0.1049 Cl  0  0  0

+    2.7810   -1.8399    0.1674 Cl  0  0  0

+   -1.8933   -1.2799    0.0000 H   0  0  0

+   -0.8227    0.9594    0.0000 H   0  0  0

+   -2.3460    1.0074    0.0000 H   0  0  0

+   -3.9574   -2.1797    0.0000 H   0  0  0

+   -1.9770   -2.2847    0.0000 H   0  0  0

+   -5.4159    1.5067    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  7  8  1  0

+  8  9  2  0

+  8 10  1  0

+  9 11  1  0

+  9 12  1  0

+  1 13  1  0

+  3 14  1  0

+  3 15  1  0

+  4 16  1  0

+  4 17  1  0

+  5 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67411-86-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+    0.3817    0.1322    0.0026 C   0  0  0

+   -0.4693   -0.9890    0.0009 C   0  0  0

+    1.8290   -0.0891    0.0018 C   0  0  0

+   -0.1574    1.4306   -0.0009 C   0  0  0

+   -1.9165   -0.7675    0.0011 C   0  0  0

+    0.0701   -2.2873   -0.0014 C   0  0  0

+    2.3152   -1.4171   -0.0004 C   0  0  0

+    2.7309    0.9788    0.0027 C   0  0  0

+   -1.4938    1.6404   -0.0066 C   0  0  0

+    0.7742    2.6151    0.0015 C   0  0  0

+   -2.4025    0.5606    0.0031 C   0  0  0

+   -2.8187   -1.8351   -0.0012 C   0  0  0

+    1.4065   -2.4969   -0.0024 C   0  0  0

+    3.7013   -1.6377   -0.0013 C   0  0  0

+    4.0727    0.7298    0.0014 C   0  0  0

+    0.0097    3.8224   -0.0027 O   0  0  0

+   -3.7885    0.7816    0.0032 C   0  0  0

+   -4.1605   -1.5858   -0.0015 C   0  0  0

+    4.5548   -0.5750    0.0000 C   0  0  0

+   -4.6423   -0.2809    0.0013 C   0  0  0

+   -0.5805   -3.1148    0.0000 H   0  0  0

+    2.3769    1.9701    0.0000 H   0  0  0

+   -1.8624    2.6264    0.0000 H   0  0  0

+    1.5227    1.8750    0.0000 H   0  0  0

+    1.5942    3.2752    0.0000 H   0  0  0

+   -2.4649   -2.8265    0.0000 H   0  0  0

+    1.7752   -3.4829    0.0000 H   0  0  0

+    4.0801   -2.6198    0.0000 H   0  0  0

+    4.7510    1.5348    0.0000 H   0  0  0

+   -0.5535    4.7117    0.0000 H   0  0  0

+   -4.1671    1.7638    0.0000 H   0  0  0

+   -4.8390   -2.3906    0.0000 H   0  0  0

+    5.5938   -0.7441    0.0000 H   0  0  0

+   -5.6812   -0.1115    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  2  0

+  7 14  1  0

+  8 15  2  0

+ 10 16  1  0

+ 11 17  1  0

+ 12 18  2  0

+ 14 19  2  0

+ 17 20  2  0

+  7 13  1  0

+  9 11  1  0

+ 15 19  1  0

+ 18 20  1  0

+  6 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+71422-67-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 45                          1 V2000

+   -1.6054   -1.2920   -0.1625 C   0  0  0

+   -2.8453   -1.7344   -0.5039 O   0  0  0

+   -1.1302   -1.4859    1.1269 C   0  0  0

+   -0.8130   -0.6515   -1.1055 C   0  0  0

+   -3.7087   -0.7204   -0.2442 C   0  0  0

+    0.1301   -1.0368    1.4740 C   0  0  0

+   -2.1189   -2.2922    2.3042 Cl  0  0  0

+    0.4472   -0.2028   -0.7591 C   0  0  0

+   -1.4051   -0.4149   -2.7201 Cl  0  0  0

+   -5.0654   -0.8886   -0.4989 C   0  0  0

+   -3.2530    0.4168    0.2538 N   0  0  0

+    0.9206   -0.3917    0.5326 C   0  0  0

+   -5.9352    0.1543   -0.2292 C   0  0  0

+   -5.6601   -2.3854   -1.1467 Cl  0  0  0

+   -4.0579    1.4279    0.5210 C   0  0  0

+    2.1981    0.0636    0.8842 N   0  0  0

+   -5.4152    1.3332    0.2877 C   0  0  0

+    3.2697   -0.3065    0.1554 C   0  0  0

+   -6.3237    2.4951    0.5968 C   0  0  0

+    4.4790    0.2287    0.4154 N   0  0  0

+    3.1455   -1.1231   -0.7364 O   0  0  0

+   -5.5668    3.5571    1.1032 F   0  0  0

+   -6.9744    2.9023   -0.5729 F   0  0  0

+   -7.2735    2.1046    1.5469 F   0  0  0

+    5.5505   -0.1415   -0.3134 C   0  0  0

+    6.8736    0.4441   -0.0290 C   0  0  0

+    5.4263   -0.9580   -1.2052 O   0  0  0

+    7.2791    1.6154   -0.6784 C   0  0  0

+    7.7288   -0.1652    0.8964 C   0  0  0

+    8.5209    2.1576   -0.4053 C   0  0  0

+    6.4592    2.2147   -1.5693 F   0  0  0

+    8.9668    0.3908    1.1572 C   0  0  0

+    7.3450   -1.2932    1.5332 F   0  0  0

+    9.3616    1.5460    0.5067 C   0  0  0

+    0.5934   -1.8584    0.0000 H   0  0  0

+    0.4649    0.7403    0.0000 H   0  0  0

+   -6.8692    0.0228    0.0000 H   0  0  0

+   -3.6781    2.2913    0.0000 H   0  0  0

+    2.1935    1.0068    0.0000 H   0  0  0

+    4.4394    1.1711    0.0000 H   0  0  0

+    8.6232    3.0953    0.0000 H   0  0  0

+    9.6640   -0.2445    0.0000 H   0  0  0

+   10.2609    1.8304    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

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+  6 12  2  0

+ 10 13  2  0

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+ 12 16  1  0

+ 13 17  1  0

+ 16 18  1  0

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+ 19 23  1  0

+ 19 24  1  0

+ 20 25  1  0

+ 25 26  1  0

+ 25 27  2  0

+ 26 28  2  0

+ 26 29  1  0

+ 28 30  1  0

+ 28 31  1  0

+ 29 32  2  0

+ 29 33  1  0

+ 30 34  2  0

+  8 12  1  0

+ 15 17  2  0

+ 32 34  1  0

+  6 35  1  0

+  8 36  1  0

+ 13 37  1  0

+ 15 38  1  0

+ 16 39  1  0

+ 20 40  1  0

+ 30 41  1  0

+ 32 42  1  0

+ 34 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+580-22-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -0.2560    0.5924   -0.0029 C   0  0  0

+   -0.5234   -0.7984   -0.0009 C   0  0  0

+    1.0087    1.0286   -0.0022 N   0  0  0

+   -1.3329    1.4955    0.0003 C   0  0  0

+    0.5563   -1.7048    0.0014 C   0  0  0

+   -1.8526   -1.2490   -0.0007 C   0  0  0

+    2.0218    0.1867    0.0004 C   0  0  0

+   -2.6100    1.0242    0.0051 C   0  0  0

+    1.8222   -1.2012    0.0015 C   0  0  0

+   -2.8706   -0.3441   -0.0025 C   0  0  0

+    3.3161    0.6847    0.0006 N   0  0  0

+   -1.1543    2.5225    0.0000 H   0  0  0

+    0.3904   -2.7339    0.0000 H   0  0  0

+   -2.0596   -2.2706    0.0000 H   0  0  0

+   -3.4054    1.6979    0.0000 H   0  0  0

+    2.6409   -1.8465    0.0000 H   0  0  0

+   -3.8574   -0.6799    0.0000 H   0  0  0

+    4.1267    0.0293    0.0000 H   0  0  0

+    3.4784    1.7144    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+  7  9  2  0

+  8 10  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+69304-47-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    2.8260   -0.5596    0.3736 C   0  0  2

+    1.4478   -1.0488    0.2867 N   0  0  0

+    2.8173    0.8555    0.6620 O   0  0  0

+    3.5020   -0.6762   -1.0106 C   0  0  0

+    1.2152   -2.3704    0.3347 C   0  0  0

+    0.4263   -0.1508    0.1641 C   0  0  0

+    4.1004    1.3432    0.2132 C   0  0  1

+    4.3597    0.6045   -1.1185 C   0  0  1

+   -0.0283   -2.8760    0.2591 N   0  0  0

+    2.1562   -3.1318    0.4495 O   0  0  0

+   -0.8594   -0.6034    0.0829 C   0  0  0

+    4.0112    2.8482   -0.0475 C   0  0  0

+    5.7406    0.2471   -1.2040 O   0  0  0

+   -1.0915   -2.0545    0.1314 C   0  0  0

+   -1.9877    0.3402   -0.0497 C   0  0  0

+    3.6827    3.5235    1.1683 O   0  0  0

+   -2.2200   -2.5055    0.0624 O   0  0  0

+   -3.2366   -0.1089   -0.0127 C   0  0  0

+   -4.6813    1.0993   -0.1825 Br  0  0  0

+    2.9128   -1.5771    0.0000 H   0  0  0

+    3.1899   -1.6485    0.0000 H   0  0  0

+    4.4214   -1.1207    0.0000 H   0  0  0

+    0.6205    0.8517    0.0000 H   0  0  0

+    5.1015    1.5445    0.0000 H   0  0  0

+    3.3467    0.7331    0.0000 H   0  0  0

+   -0.1666   -3.8878    0.0000 H   0  0  0

+    4.9762    2.5142    0.0000 H   0  0  0

+    4.6889    3.6121    0.0000 H   0  0  0

+    6.7292   -0.0088    0.0000 H   0  0  0

+   -1.8093    1.3457    0.0000 H   0  0  0

+    3.2360    4.4418    0.0000 H   0  0  0

+   -3.4150   -1.1144    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 14 17  2  0

+ 15 18  2  0

+ 18 19  1  0

+  7  8  1  0

+ 11 14  1  0

+  1 20  1  0

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+  7 24  1  0

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+ 12 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2747-04-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+   -0.2506    0.2070   -0.2605 C   0  0  0

+   -1.0259   -0.9671   -0.2614 C   0  0  0

+    1.2013    0.0985   -0.1008 C   0  0  0

+   -0.8671    1.4537   -0.4164 C   0  0  0

+   -2.4016   -0.8747   -0.4121 C   0  0  0

+   -0.4267   -2.1684   -0.1167 O   0  0  0

+    1.7405   -1.1401    0.0406 C   0  0  0

+    2.0733    1.3276   -0.0940 C   0  0  0

+   -2.2214    1.5261   -0.5691 C   0  0  0

+   -2.9957    0.3676   -0.5595 C   0  0  0

+    0.9032   -2.2750    0.0296 C   0  0  0

+    3.9519    0.7971    0.1395 Br  0  0  0

+   -4.3427    0.4567   -0.7069 O   0  0  0

+    1.3996   -3.3798    0.1570 O   0  0  0

+   -5.1348    0.5080    0.3763 C   0  0  0

+   -6.6330    0.4824    0.2161 C   0  0  0

+   -4.6462    0.5748    1.4794 O   0  0  0

+   -0.2986    2.3167    0.0000 H   0  0  0

+   -2.9816   -1.7300    0.0000 H   0  0  0

+    2.7674   -1.2561    0.0000 H   0  0  0

+    2.4654    2.2838    0.0000 H   0  0  0

+    1.1679    1.8259    0.0000 H   0  0  0

+   -2.6840    2.4502    0.0000 H   0  0  0

+   -6.6507    1.5157    0.0000 H   0  0  0

+   -7.6663    0.4647    0.0000 H   0  0  0

+   -6.6153   -0.5509    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

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+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 16 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+85-98-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 41                          1 V2000

+   -1.0198    1.0633   -0.3000 N   0  0  0

+   -1.7743   -0.0846   -0.0327 C   0  0  0

+    0.0717    1.3398    0.4406 C   0  0  0

+   -1.4130    1.9611   -1.3888 C   0  0  0

+   -3.1591   -0.0072    0.0332 C   0  0  0

+   -1.1399   -1.3047    0.1616 C   0  0  0

+    1.3014    1.0985   -0.0553 N   0  0  0

+   -0.0530    1.8071    1.5562 O   0  0  0

+   -2.1915    3.1471   -0.8158 C   0  0  0

+   -3.9010   -1.1421    0.2968 C   0  0  0

+   -1.8873   -2.4357    0.4247 C   0  0  0

+    1.7708   -0.2162   -0.1531 C   0  0  0

+    2.1467    2.2125   -0.4921 C   0  0  0

+   -3.2662   -2.3543    0.4949 C   0  0  0

+    1.4425   -0.9919   -1.2569 C   0  0  0

+    2.5709   -0.7459    0.8511 C   0  0  0

+    2.8311    2.8405    0.7237 C   0  0  0

+    1.9078   -2.2891   -1.3506 C   0  0  0

+    3.0329   -2.0434    0.7514 C   0  0  0

+    2.6997   -2.8152   -0.3468 C   0  0  0

+   -0.3976    1.9054    0.0000 H   0  0  0

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+   -3.6178    0.9004    0.0000 H   0  0  0

+   -0.1244   -1.3578    0.0000 H   0  0  0

+   -1.3414    3.7051    0.0000 H   0  0  0

+   -2.7495    3.9972    0.0000 H   0  0  0

+   -3.0416    2.5891    0.0000 H   0  0  0

+   -4.9167   -1.0930    0.0000 H   0  0  0

+   -1.4323   -3.3451    0.0000 H   0  0  0

+    1.8670    3.1902    0.0000 H   0  0  0

+    1.1472    2.3998    0.0000 H   0  0  0

+   -3.8181   -3.2084    0.0000 H   0  0  0

+    0.4260   -0.9634    0.0000 H   0  0  0

+    3.3717   -0.1192    0.0000 H   0  0  0

+    3.5186    2.0912    0.0000 H   0  0  0

+    3.5804    3.5280    0.0000 H   0  0  0

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+    1.1072   -2.9161    0.0000 H   0  0  0

+    4.0493   -2.0767    0.0000 H   0  0  0

+    2.9890   -3.7901    0.0000 H   0  0  0

+  1  2  1  0

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+ 17 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+ 18 38  1  0

+ 19 39  1  0

+ 20 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+103-84-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    0.2329    0.3603   -0.2733 C   0  0  0

+    0.6680   -0.9275   -0.5563 C   0  0  0

+    1.1279    1.2989    0.2239 C   0  0  0

+   -1.1029    0.7135   -0.4940 N   0  0  0

+    1.9887   -1.2714   -0.3428 C   0  0  0

+    2.4469    0.9489    0.4352 C   0  0  0

+   -2.0924   -0.0066    0.0708 C   0  0  0

+    2.8771   -0.3347    0.1523 C   0  0  0

+   -3.5300    0.2930   -0.2677 C   0  0  0

+   -1.8258   -0.8957    0.8514 O   0  0  0

+   -0.0254   -1.6720    0.0000 H   0  0  0

+    0.8517    2.2781    0.0000 H   0  0  0

+   -1.2904    1.7135    0.0000 H   0  0  0

+    2.2685   -2.2496    0.0000 H   0  0  0

+    3.1429    1.6910    0.0000 H   0  0  0

+    3.8705   -0.5545    0.0000 H   0  0  0

+   -3.3224    1.2890    0.0000 H   0  0  0

+   -4.5260    0.5006    0.0000 H   0  0  0

+   -3.7376   -0.7030    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  5 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+544-16-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+   -0.1675   -0.5868    0.0000 C   0  0  0

+   -1.3822    0.3435    0.0000 C   0  0  0

+    1.0491    0.2058    0.0000 O   0  0  0

+   -2.6641   -0.4916    0.0000 C   0  0  0

+    2.1352   -0.3456    0.0000 N   0  0  0

+   -3.8788    0.4387    0.0000 C   0  0  0

+    3.1557    0.3192    0.0000 O   0  0  0

+   -0.9434   -1.3920    0.0000 H   0  0  0

+    0.5449   -1.4487    0.0000 H   0  0  0

+   -0.6063    1.1487    0.0000 H   0  0  0

+   -2.0946    1.2054    0.0000 H   0  0  0

+   -3.4400   -1.2968    0.0000 H   0  0  0

+   -1.9517   -1.3535    0.0000 H   0  0  0

+   -3.1989    1.3265    0.0000 H   0  0  0

+   -4.7666    1.1186    0.0000 H   0  0  0

+   -4.5587   -0.4491    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  2  0

+  1  8  1  0

+  1  9  1  0

+  2 10  1  0

+  2 11  1  0

+  4 12  1  0

+  4 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+563-04-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 49                          1 V2000

+    0.1683   -1.3288   -0.1610 P   0  0  0

+   -1.0526   -2.3587    0.0414 O   0  0  0

+    0.2382   -0.3257    1.0964 O   0  0  0

+    1.5495   -2.1487   -0.2709 O   0  0  0

+   -0.0434   -0.5504   -1.4018 O   0  0  0

+   -2.1691   -1.6100    0.2406 C   0  0  0

+    0.0861    0.9320    0.6045 C   0  0  0

+    2.5479   -1.2292   -0.3384 C   0  0  0

+   -2.8742   -1.1116   -0.8450 C   0  0  0

+   -2.6090   -1.3476    1.5301 C   0  0  0

+   -1.1647    1.5315    0.6050 C   0  0  0

+    1.1828    1.6206    0.1062 C   0  0  0

+    3.2152   -0.8425    0.8145 C   0  0  0

+    2.9051   -0.6798   -1.5614 C   0  0  0

+   -4.0090   -0.3507   -0.6398 C   0  0  0

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+ 25 44  1  0

+ 25 45  1  0

+ 25 46  1  0

+ 26 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+586-78-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.9399    0.0001   -0.0008 C   0  0  0

+   -3.4199    0.0001   -0.0009 N   0  3  0

+   -1.2490    1.1972    0.0011 C   0  0  0

+   -1.2488   -1.1975    0.0031 C   0  0  0

+   -4.0289   -1.0548   -0.0026 O   0  0  0

+   -4.0289    1.0549    0.0007 O   0  5  0

+    0.1334    1.1977    0.0012 C   0  0  0

+    0.1332   -1.1980    0.0032 C   0  0  0

+    0.8252    0.0000   -0.0007 C   0  0  0

+    2.7162    0.0000   -0.0005 Br  0  0  0

+   -1.7677    2.0951    0.0000 H   0  0  0

+   -1.7675   -2.0953    0.0000 H   0  0  0

+    0.6516    2.0958    0.0000 H   0  0  0

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+  1  2  1  0

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+  8  9  1  0

+  3 11  1  0

+  4 12  1  0

+  7 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+42373-04-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 45                          1 V2000

+   -1.3994    0.7154    0.1854 C   0  0  0

+   -2.4739    1.5550   -0.1206 C   0  0  0

+   -0.2929    1.6000    0.5966 C   0  0  0

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+   -0.7848    2.9117    0.5074 C   0  0  0

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+ 23 41  1  0

+ 24 42  1  0

+ 25 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+155379-83-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -0.4963   -0.0222    0.0029 C   0  0  0

+    0.2408   -1.1897    0.0016 C   0  0  0

+    0.1500    1.2071    0.0022 C   0  0  0

+   -1.9751   -0.0807   -0.0012 N   0  3  0

+    1.6286   -1.1347   -0.0004 C   0  0  0

+   -0.4605   -2.5235    0.0028 C   0  0  0

+    1.5373    1.2620    0.0002 C   0  0  0

+   -0.5974    2.3909    0.0031 N   0  0  0

+   -2.5864   -0.1077    1.0520 O   0  0  0

+   -2.5809   -0.1018   -1.0576 O   0  5  0

+    2.2747    0.0941   -0.0010 C   0  0  0

+    2.3760   -2.3186   -0.0022 N   0  0  0

+    2.2386    2.5959   -0.0005 C   0  0  0

+   -1.3825   -2.0387    0.0000 H   0  0  0

+   -0.9453   -3.4455    0.0000 H   0  0  0

+    0.4615   -3.0083    0.0000 H   0  0  0

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+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57470-96-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 54                          1 V2000

+   -0.1468   -0.5215   -0.3210 C   0  0  0

+   -1.2889   -1.3381   -0.3267 C   0  0  0

+   -0.2794    0.8500   -0.4779 C   0  0  0

+    1.0823   -1.0719   -0.1570 O   0  0  0

+   -2.5528   -0.7589   -0.4909 C   0  0  0

+   -1.1585   -2.7909   -0.1618 C   0  0  0

+   -1.5291    1.4124   -0.6391 C   0  0  0

+    2.0243    0.0020   -0.1965 C   0  0  0

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+   -2.3872   -3.6633   -0.1685 C   0  0  0

+   -0.0616   -3.2891   -0.0201 O   0  0  0

+    3.4386   -0.5534   -0.0164 C   0  0  0

+   -3.9310    1.1923   -0.8110 N   0  0  0

+    4.4472    0.5963   -0.0588 C   0  0  0

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+   -4.9003    0.9672    0.0980 C   0  0  0

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+ 25 53  1  0

+ 25 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+518-83-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.7620    0.6152    0.0741 C   0  0  0

+   -0.7741   -0.7948    0.0836 C   0  0  0

+    0.5173    1.3351    0.1937 C   0  0  0

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+    0.4997   -1.5364    0.2129 C   0  0  0

+   -1.9777   -1.4750   -0.0291 C   0  0  0

+    1.7850    0.5930    0.0137 C   0  0  0

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+   -3.1613    0.6220   -0.1721 C   0  0  0

+   -1.9619    2.6744   -0.0644 O   0  0  0

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+    0.4970   -2.7238    0.4710 O   0  0  0

+   -3.1699   -0.7629   -0.1521 C   0  0  0

+    2.9840    1.2739   -0.1657 C   0  0  0

+    2.9674   -1.5125   -0.1459 C   0  0  0

+   -4.3458   -1.4312   -0.2629 O   0  0  0

+    4.1603    0.5637   -0.3333 C   0  0  0

+    4.1522   -0.8193   -0.3228 C   0  0  0

+   -1.9902   -2.5129    0.0000 H   0  0  0

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+ 17 25  1  0

+ 18 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3524-68-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 38                          1 V2000

+    0.0000   -0.8041   -0.2821 C   0  0  0

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+   -0.0001   -3.1700   -0.7749 O   0  0  0

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+   -4.8589   -0.7608   -0.5176 C   0  0  0

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+   -6.0677   -0.8611    0.0301 C   0  0  0

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+ 21 38  1  0

+ 21 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+634-90-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -0.8669   -0.0001    0.0018 C   0  0  0

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+   -0.1743    1.1989    0.0016 C   0  0  0

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+    1.9002   -0.0002   -0.0002 C   0  0  0

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+  7  9  1  0

+  5 11  1  0

+  7 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4651-67-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 66 69                          1 V2000

+   -0.0892   -2.9562   -0.0914 C   0  0  0

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+ 26 64  1  0

+ 27 65  1  0

+ 28 66  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+159092-81-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.7761   -0.3321    0.0019 C   0  0  0

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+   -0.9228    1.9216   -0.0143 C   0  0  0

+   -2.8977    0.4709   -0.0175 C   0  0  0

+   -2.6173   -1.9082   -0.0087 C   0  0  0

+    0.9740    3.4590   -0.0098 N   0  3  0

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+   -3.4336   -0.7838   -0.0155 C   0  0  0

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+    3.4773   -3.4990    0.0425 O   0  5  0

+   -4.9045   -0.9495   -0.0210 N   0  3  0

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+    1.2727   -2.3938    0.0000 H   0  0  0

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+   -3.5214    1.3061    0.0000 H   0  0  0

+   -3.0479   -2.8575    0.0000 H   0  0  0

+    4.5460    0.2236    0.0000 H   0  0  0

+  1  2  1  0

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+ 14 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98644-23-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 45                          1 V2000

+    0.2995   -1.4995    0.0353 C   0  0  0

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+ 26 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68641-49-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+    1.4719   -0.0173    0.0539 N   0  0  0

+    0.0469    0.7429    0.3383 P   0  0  0

+    1.7228   -1.3137    0.2826 C   0  0  0

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+    0.8959   -2.0788    0.7380 O   0  0  0

+    3.7015   -0.5422   -0.5550 C   0  0  0

+   -2.3142   -0.4681    0.3513 C   0  0  0

+   -1.2215   -0.7133   -1.6439 C   0  0  0

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+   -2.5803   -1.4380   -1.6982 C   0  0  0

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+ 15 22  1  0

+ 15 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107534-94-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 83 87                          1 V2000

+    6.6000    0.4949   -0.3403 C   0  0  1

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+ 37 83  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142-09-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+   -1.1536   -0.2405    0.0000 O   0  0  0

+   -2.3593    0.3624    0.0000 C   0  0  0

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+ 12 29  1  0

+ 12 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5405-53-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.7419   -0.5879   -0.0011 C   0  0  0

+   -0.7420   -0.5880   -0.0007 C   0  0  0

+    1.2055    0.7246   -0.0005 C   0  0  0

+    1.6607   -1.6391    0.0033 C   0  0  0

+   -1.2057    0.7249    0.0001 C   0  0  0

+   -1.6605   -1.6389   -0.0011 C   0  0  0

+    0.0000    1.6324    0.0003 C   0  0  0

+    2.5600    0.9831   -0.0003 C   0  0  0

+    3.0137   -1.3711    0.0018 C   0  0  0

+   -2.5597    0.9834    0.0002 C   0  0  0

+   -3.0139   -1.3708   -0.0006 C   0  0  0

+    3.4650   -0.0634   -0.0006 C   0  0  0

+   -3.4650   -0.0635   -0.0005 C   0  0  0

+    4.9184    0.2167   -0.0004 N   0  3  0

+   -4.9185    0.2166    0.0001 N   0  3  0

+    5.7160   -0.7038   -0.0008 O   0  0  0

+    5.3169    1.3677    0.0001 O   0  5  0

+   -5.7160   -0.7039   -0.0006 O   0  0  0

+   -5.3169    1.3676    0.0012 O   0  5  0

+    1.3259   -2.6213    0.0000 H   0  0  0

+   -1.3257   -2.6211    0.0000 H   0  0  0

+    0.6988    2.3995    0.0000 H   0  0  0

+   -0.6986    2.3997    0.0000 H   0  0  0

+    2.9008    1.9632    0.0000 H   0  0  0

+    3.6956   -2.1533    0.0000 H   0  0  0

+   -2.9004    1.9635    0.0000 H   0  0  0

+   -3.6958   -2.1529    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

+  8 12  2  0

+ 10 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 14 16  2  0

+ 14 17  1  0

+ 15 18  2  0

+ 15 19  1  0

+  5  7  1  0

+  9 12  1  0

+ 11 13  2  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6943-00-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -1.9173   -2.2260   -0.3370 O   0  0  0

+   -2.3683   -1.1135   -0.1679 C   0  0  0

+   -1.6438   -0.0004    0.0006 N   0  0  0

+   -3.8393   -0.7620   -0.1203 C   0  0  0

+   -2.3683    1.1127    0.1695 C   0  0  0

+   -0.2414   -0.0003    0.0001 C   0  0  0

+   -3.8393    0.7624    0.1136 C   0  0  0

+   -1.9173    2.2252    0.3383 O   0  0  0

+    0.4534    1.0283   -0.6208 C   0  0  0

+    0.4541   -1.0263    0.6258 C   0  0  0

+    1.8348    1.0262   -0.6200 C   0  0  0

+    1.8350   -1.0241    0.6240 C   0  0  0

+    2.5257   -0.0003   -0.0008 C   0  0  0

+    4.2617   -0.0005   -0.0019 Cl  0  0  0

+   -4.8323   -0.6842    0.0000 H   0  0  0

+   -3.9944   -1.7459    0.0000 H   0  0  0

+   -3.9939    1.7464    0.0000 H   0  0  0

+   -4.8324    0.6849    0.0000 H   0  0  0

+   -0.0133    1.9083    0.0000 H   0  0  0

+   -0.0118   -1.9067    0.0000 H   0  0  0

+    2.3035    1.9051    0.0000 H   0  0  0

+    2.3033   -1.9032    0.0000 H   0  0  0

+  2  1  2  0

+  3  2  1  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  1  0

+  8  5  2  0

+  9  6  2  0

+ 10  6  1  0

+ 11  9  1  0

+ 12 10  2  0

+ 13 11  2  0

+ 14 13  1  0

+  5  7  1  0

+ 12 13  1  0

+  4 15  1  0

+  4 16  1  0

+  7 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+928-51-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    1.3868   -0.4385    0.0000 C   0  0  0

+    0.0451    0.2969    0.0000 C   0  0  0

+    2.5273    0.5813    0.0000 C   0  0  0

+   -1.0954   -0.7230    0.0000 C   0  0  0

+    3.7804   -0.1055    0.0000 O   0  0  0

+   -2.6765    0.1436    0.0000 Cl  0  0  0

+    0.7250   -1.3760    0.0000 H   0  0  0

+    2.2435   -1.2020    0.0000 H   0  0  0

+    0.7068    1.2344    0.0000 H   0  0  0

+   -0.8116    1.0603    0.0000 H   0  0  0

+    3.1890    1.5188    0.0000 H   0  0  0

+    1.6706    1.3448    0.0000 H   0  0  0

+   -1.7571   -1.6605    0.0000 H   0  0  0

+   -0.2387   -1.4864    0.0000 H   0  0  0

+    4.7867   -0.6570    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  1  7  1  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+548-93-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.5253   -0.3564   -0.0522 C   0  0  0

+   -0.4767    0.6202    0.0463 C   0  0  0

+    1.9450    0.0359   -0.0474 C   0  0  0

+    0.1686   -1.7054   -0.1493 C   0  0  0

+   -1.8163    0.2354    0.0405 C   0  0  0

+   -0.1356    1.9645    0.1496 N   0  0  0

+    2.7301   -0.2879    0.9990 O   0  0  0

+    2.4084    0.6516   -0.9871 O   0  0  0

+   -1.1597   -2.0686   -0.1477 C   0  0  0

+   -2.1506   -1.1032   -0.0620 C   0  0  0

+   -2.7946    1.1754    0.1361 O   0  0  0

+    0.9054   -2.4360    0.0000 H   0  0  0

+    0.8630    2.2464    0.0000 H   0  0  0

+   -0.8790    2.6883    0.0000 H   0  0  0

+    3.6893   -0.6835    0.0000 H   0  0  0

+   -1.4191   -3.0732    0.0000 H   0  0  0

+   -3.1487   -1.3868    0.0000 H   0  0  0

+   -3.5428    1.8943    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  9 10  2  0

+  4 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+19406-51-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    1.1984    0.0829    0.0016 C   0  0  0

+    0.0002   -0.6057   -0.0390 C   0  0  0

+    1.2020    1.4616    0.0853 C   0  0  0

+    2.4789   -0.6585   -0.0386 N   0  3  0

+   -1.1985    0.0829    0.0045 C   0  0  0

+    0.0002   -2.1099   -0.1305 C   0  0  0

+    0.0001    2.1563    0.1288 C   0  0  0

+    2.8007   -1.3692    0.8967 O   0  0  0

+    3.2107   -0.5580   -1.0071 O   0  5  0

+   -1.2022    1.4612    0.0879 C   0  0  0

+   -2.4789   -0.6585   -0.0387 N   0  3  0

+    0.0000    3.5504    0.2135 N   0  0  0

+   -3.2092   -0.5566   -1.0081 O   0  0  0

+   -2.8022   -1.3705    0.8952 O   0  5  0

+    2.1006    1.9785    0.0000 H   0  0  0

+   -1.0364   -2.1099    0.0000 H   0  0  0

+    0.0002   -3.1465    0.0000 H   0  0  0

+    1.0368   -2.1099    0.0000 H   0  0  0

+   -2.1008    1.9780    0.0000 H   0  0  0

+    0.8977    4.0688    0.0000 H   0  0  0

+   -0.8978    4.0687    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  7 12  1  0

+ 11 13  2  0

+ 11 14  1  0

+  7 10  1  0

+  3 15  1  0

+  6 16  1  0

+  6 17  1  0

+  6 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+126-73-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 43                          1 V2000

+   -0.0035   -0.6995   -0.2044 P   0  0  0

+   -1.3174   -0.8438    0.7148 O   0  0  0

+   -0.0098    0.7390   -0.9275 O   0  0  0

+    1.3117   -0.8324    0.7146 O   0  0  0

+    0.0011   -1.7670   -1.2296 O   0  0  0

+   -2.4331   -0.9444   -0.1723 C   0  0  0

+    0.0100    1.7224    0.1091 C   0  0  0

+    2.4247   -0.9580   -0.1728 C   0  0  0

+   -3.7209   -1.0847    0.6418 C   0  0  0

+    0.0052    3.1199   -0.5137 C   0  0  0

+    3.7137   -1.0890    0.6411 C   0  0  0

+   -4.9155   -1.1924   -0.3081 C   0  0  0

+    0.0263    4.1729    0.5962 C   0  0  0

+    4.9053   -1.2234   -0.3090 C   0  0  0

+   -6.2033   -1.3327    0.5061 C   0  0  0

+    0.0215    5.5704   -0.0266 C   0  0  0

+    6.1942   -1.3544    0.5049 C   0  0  0

+   -2.0303   -0.0603    0.0000 H   0  0  0

+   -3.0023   -0.1570    0.0000 H   0  0  0

+    0.8454    1.2263    0.0000 H   0  0  0

+    0.8535    2.2045    0.0000 H   0  0  0

+    1.8505   -1.7417    0.0000 H   0  0  0

+    2.8196   -1.8457    0.0000 H   0  0  0

+   -4.1237   -1.9688    0.0000 H   0  0  0

+   -3.1517   -1.8721    0.0000 H   0  0  0

+   -0.8302    3.6159    0.0000 H   0  0  0

+   -0.8383    2.6378    0.0000 H   0  0  0

+    4.2878   -0.3052    0.0000 H   0  0  0

+    3.3187   -0.2013    0.0000 H   0  0  0

+   -4.5127   -0.3083    0.0000 H   0  0  0

+   -5.4847   -0.4050    0.0000 H   0  0  0

+    0.8617    3.6769    0.0000 H   0  0  0

+    0.8698    4.6550    0.0000 H   0  0  0

+    4.3312   -2.0072    0.0000 H   0  0  0

+    5.3003   -2.1111    0.0000 H   0  0  0

+   -6.3085   -0.3669    0.0000 H   0  0  0

+   -7.1691   -1.4379    0.0000 H   0  0  0

+   -6.0981   -2.2985    0.0000 H   0  0  0

+    0.9931    5.5737    0.0000 H   0  0  0

+    0.0182    6.5420    0.0000 H   0  0  0

+   -0.9501    5.5671    0.0000 H   0  0  0

+    6.0960   -2.3210    0.0000 H   0  0  0

+    7.1608   -1.4526    0.0000 H   0  0  0

+    6.2924   -0.3878    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  1  0

+  7 10  1  0

+  8 11  1  0

+  9 12  1  0

+ 10 13  1  0

+ 11 14  1  0

+ 12 15  1  0

+ 13 16  1  0

+ 14 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  9 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+ 14 34  1  0

+ 14 35  1  0

+ 15 36  1  0

+ 15 37  1  0

+ 15 38  1  0

+ 16 39  1  0

+ 16 40  1  0

+ 16 41  1  0

+ 17 42  1  0

+ 17 43  1  0

+ 17 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+542-56-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+   -0.4701   -0.6873   -0.2128 C   0  0  0

+   -1.6918    0.0345    0.3594 C   0  0  0

+    0.7345    0.0374    0.1509 O   0  0  0

+   -1.7587    1.4532   -0.2095 C   0  0  0

+   -2.9610   -0.7291   -0.0238 C   0  0  0

+    1.8237   -0.3726   -0.2084 N   0  0  0

+    2.8341    0.2353    0.0967 O   0  0  0

+   -1.1516   -1.4983    0.0000 H   0  0  0

+    0.2178   -1.4928    0.0000 H   0  0  0

+   -0.7844    0.5811    0.0000 H   0  0  0

+   -0.7006    1.5031    0.0000 H   0  0  0

+   -1.8086    2.5113    0.0000 H   0  0  0

+   -2.8168    1.4033    0.0000 H   0  0  0

+   -3.5071    0.1786    0.0000 H   0  0  0

+   -3.8687   -1.2752    0.0000 H   0  0  0

+   -2.4149   -1.6368    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  1  0

+  6  7  2  0

+  1  8  1  0

+  1  9  1  0

+  2 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  5 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+611-35-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -2.4716    0.9262   -0.0003 Cl  0  0  0

+   -1.1574   -0.2081   -0.0015 C   0  0  0

+    0.1803    0.2334   -0.0006 C   0  0  0

+   -1.3916   -1.5557    0.0024 C   0  0  0

+    1.2207   -0.7283   -0.0011 C   0  0  0

+    0.4991    1.6007    0.0004 C   0  0  0

+   -0.3220   -2.4464    0.0019 C   0  0  0

+    0.9221   -2.0314   -0.0020 N   0  0  0

+    2.5565   -0.2900   -0.0002 C   0  0  0

+    1.8046    1.9871    0.0007 C   0  0  0

+    2.8297    1.0431    0.0011 C   0  0  0

+   -2.3720   -1.9160    0.0000 H   0  0  0

+   -0.2609    2.3173    0.0000 H   0  0  0

+   -0.5154   -3.4729    0.0000 H   0  0  0

+    3.3363   -0.9850    0.0000 H   0  0  0

+    2.0409    3.0046    0.0000 H   0  0  0

+    3.8237    1.3639    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  2  0

+  8  5  2  0

+  9  5  1  0

+ 10  6  2  0

+ 11  9  2  0

+  7  8  1  0

+ 10 11  1  0

+  4 12  1  0

+  6 13  1  0

+  7 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+48134-75-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    0.3194   -0.0001   -0.0016 C   0  0  0

+   -1.1643    0.0004   -0.0019 C   0  0  0

+    1.0377    1.1241   -0.4191 C   0  0  0

+    1.0367   -1.1222    0.4216 C   0  0  0

+   -1.8639   -1.1369   -0.4014 C   0  0  0

+   -1.8633    1.1357    0.4026 C   0  0  0

+    2.4165    1.0812   -0.4031 C   0  0  0

+    2.4160   -1.0801    0.4058 C   0  0  0

+   -3.2439   -1.1311   -0.3993 C   0  0  0

+   -3.2436    1.1304    0.4008 C   0  0  0

+    3.0558   -0.0007   -0.0011 N   0  3  0

+   -3.9328    0.0008   -0.0016 C   0  0  0

+    4.5208   -0.0013   -0.0013 C   0  0  0

+    0.5705    2.0094    0.0000 H   0  0  0

+    0.5694   -2.0074    0.0000 H   0  0  0

+   -1.3774   -2.0117    0.0000 H   0  0  0

+   -1.3768    2.0105    0.0000 H   0  0  0

+    2.9261    1.9428    0.0000 H   0  0  0

+    2.9247   -1.9422    0.0000 H   0  0  0

+   -3.7362   -2.0027    0.0000 H   0  0  0

+   -3.7352    2.0024    0.0000 H   0  0  0

+   -4.9338    0.0013    0.0000 H   0  0  0

+    4.5204   -1.0023    0.0000 H   0  0  0

+    5.5218   -0.0017    0.0000 H   0  0  0

+    4.5212    0.9997    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  9 12  1  0

+ 11 13  1  0

+  8 11  2  0

+ 10 12  2  0

+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+120-36-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    0.1886   -0.0303    0.7097 C   0  0  0

+   -0.5725   -1.0361    0.1302 C   0  0  0

+    1.4814   -0.2688    1.0561 O   0  0  0

+   -0.3699    1.2201    0.9296 C   0  0  0

+   -1.8869   -0.7909   -0.2215 C   0  0  0

+    0.1255   -2.6001   -0.1530 Cl  0  0  0

+    2.2494   -0.2081   -0.1475 C   0  0  0

+   -1.6821    1.4624    0.5718 C   0  0  0

+   -2.4430    0.4557    0.0038 C   0  0  0

+    2.7755    1.1912   -0.3376 C   0  0  0

+    3.4225   -1.1857   -0.0537 C   0  0  0

+   -4.0936    0.7613   -0.4387 Cl  0  0  0

+    3.5290    1.4851   -1.4089 O   0  0  0

+    2.5192    2.0485    0.4742 O   0  0  0

+    0.2496    2.0074    0.0000 H   0  0  0

+   -2.5073   -1.5775    0.0000 H   0  0  0

+    1.9458   -1.1628    0.0000 H   0  0  0

+   -2.0448    2.3962    0.0000 H   0  0  0

+    2.7812   -1.9553    0.0000 H   0  0  0

+    4.1921   -1.8270    0.0000 H   0  0  0

+    4.0638   -0.4161    0.0000 H   0  0  0

+    4.4623    1.8491    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  7 10  1  0

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+ 10 14  2  0

+  8  9  1  0

+  4 15  1  0

+  5 16  1  0

+  7 17  1  0

+  8 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1937-35-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 71 76                          1 V2000

+   -7.6698   -0.6552   -0.1492 C   0  0  0

+   -9.0518   -0.9303   -0.0193 C   0  0  0

+   -6.7185   -1.7644   -0.0942 C   0  0  0

+   -7.2398    0.6685   -0.3332 C   0  0  0

+   -9.9723    0.1302   -0.0711 C   0  0  0

+   -9.4816   -2.2584    0.1589 C   0  0  0

+   -5.3851   -1.5415   -0.2143 N   0  0  0

+   -7.2143   -3.0617    0.0858 C   0  0  0

+   -8.1727    1.6826   -0.3846 C   0  0  0

+   -5.9163    0.9479   -0.4590 O   0  0  0

+   -9.5293    1.4064   -0.2450 C   0  0  0

+   -8.5877   -3.2801    0.2078 C   0  0  0

+   -4.5812   -1.9188    0.7214 N   0  0  0

+   -6.3357   -4.1360    0.1421 N   0  0  0

+  -10.6938    2.7272   -0.3083 S   0  0  0

+   -3.2407   -1.6948    0.6006 C   0  0  0

+  -10.1129    3.7141   -1.1496 O   0  0  0

+  -11.9604    2.1158   -0.5109 O   0  0  0

+  -10.7522    3.3493    1.0796 O   0  0  0

+   -2.3680   -2.1038    1.6152 C   0  0  0

+   -2.7365   -1.0609   -0.5406 C   0  0  0

+   -1.0167   -1.8757    1.4892 C   0  0  0

+   -1.3952   -0.8361   -0.6626 C   0  0  0

+   -0.5215   -1.2375    0.3501 C   0  0  0

+    0.9323   -0.9915    0.2133 C   0  0  0

+    1.5546   -1.1593   -1.0255 C   0  0  0

+    1.6786   -0.5864    1.3219 C   0  0  0

+    2.9058   -0.9303   -1.1512 C   0  0  0

+    3.0195   -0.3585    1.2001 C   0  0  0

+    3.6508   -0.5301   -0.0366 C   0  0  0

+    4.9915   -0.3024   -0.1569 N   0  0  0

+    5.6778    0.0666    0.8712 N   0  0  0

+    7.0142    0.2936    0.7514 C   0  0  0

+    7.7547    0.6933    1.8675 C   0  0  0

+    7.6455    0.1191   -0.4948 C   0  0  0

+    9.1393    0.9246    1.7286 C   0  0  0

+    7.1361    0.8607    3.0955 N   0  0  0

+    8.9758    0.3387   -0.6389 C   0  0  0

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+    9.9204    1.3276    2.8234 C   0  0  0

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+   11.2551    1.5434    2.6567 C   0  0  0

+   10.2769    1.3770   -2.5660 O   0  0  0

+   10.4752   -1.0989   -2.1118 O   0  0  0

+    8.6288   -0.1623   -3.2183 O   0  0  0

+   11.8580    1.3698    1.4133 C   0  0  0

+  -10.9682   -0.0617    0.0000 H   0  0  0

+  -10.4751   -2.4628    0.0000 H   0  0  0

+   -7.8603    2.6475    0.0000 H   0  0  0

+   -4.9239    1.1574    0.0000 H   0  0  0

+   -8.9328   -4.2339    0.0000 H   0  0  0

+   -6.6946   -5.0846    0.0000 H   0  0  0

+   -5.3347   -3.9725    0.0000 H   0  0  0

+  -10.8470    4.3591    0.0000 H   0  0  0

+   -2.5050   -3.1088    0.0000 H   0  0  0

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+   -1.2614    0.1693    0.0000 H   0  0  0

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+    3.2349   -1.8897    0.0000 H   0  0  0

+    3.0687    0.6546    0.0000 H   0  0  0

+    7.5917   -0.8937    0.0000 H   0  0  0

+    6.8760    1.8411    0.0000 H   0  0  0

+    6.4171    0.1453    0.0000 H   0  0  0

+    9.6030    2.2909    0.0000 H   0  0  0

+   11.4586    0.0199    0.0000 H   0  0  0

+   11.3160    2.5558    0.0000 H   0  0  0

+    7.6441   -0.4053    0.0000 H   0  0  0

+   12.8666    1.4771    0.0000 H   0  0  0

+  1  2  1  0

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+ 40 67  1  0

+ 42 68  1  0

+ 43 69  1  0

+ 46 70  1  0

+ 47 71  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105837-00-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.1479    0.1680   -0.0068 C   0  0  0

+   -1.1479   -1.3000   -0.0034 C   0  0  0

+   -0.0001    0.8368   -0.0067 N   0  0  0

+   -2.3864    0.8456   -0.0042 C   0  0  0

+   -0.0001   -1.9688    0.0003 N   0  0  0

+   -2.3863   -1.9777   -0.0037 C   0  0  0

+    1.1480    0.1679   -0.0034 C   0  0  0

+   -3.5408    0.1319    0.0012 C   0  0  0

+    1.1480   -1.2998    0.0009 C   0  0  0

+   -3.5408   -1.2641   -0.0070 C   0  0  0

+    2.3863    0.8455   -0.0027 C   0  0  0

+   -4.8337    0.8526    0.0043 N   0  3  0

+    2.3862   -1.9776    0.0046 C   0  0  0

+    3.5408    0.1319    0.0012 C   0  0  0

+   -5.8792    0.2278    0.0092 O   0  0  0

+   -4.8520    2.0705    0.0020 O   0  5  0

+    3.5408   -1.2641    0.0049 C   0  0  0

+    4.8337    0.8526    0.0014 N   0  3  0

+    5.8792    0.2278    0.0049 O   0  0  0

+    4.8520    2.0705   -0.0017 O   0  5  0

+   -2.4134    1.8632    0.0000 H   0  0  0

+   -2.4132   -2.9953    0.0000 H   0  0  0

+   -4.4299   -1.7598    0.0000 H   0  0  0

+    2.4132    1.8631    0.0000 H   0  0  0

+    2.4130   -2.9952    0.0000 H   0  0  0

+    4.4299   -1.7598    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+ 11 14  2  0

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+  7  9  2  0

+  8 10  1  0

+ 14 17  1  0

+  4 21  1  0

+  6 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 17 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+191-07-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 42                          1 V2000

+   -0.4799    1.3252    0.0022 C   0  0  0

+   -1.3878    0.2472    0.0018 C   0  0  0

+    0.9078    1.0782    0.0017 C   0  0  0

+   -0.9602    2.6519   -0.0028 C   0  0  0

+   -0.9078   -1.0782    0.0009 C   0  0  0

+   -2.7769    0.4944    0.0019 C   0  0  0

+    1.3877   -0.2470    0.0007 C   0  0  0

+    1.8167    2.1574    0.0017 C   0  0  0

+   -2.3523    2.8690   -0.0077 C   0  0  0

+   -0.0299    3.7095   -0.0022 C   0  0  0

+    0.4798   -1.3252   -0.0002 C   0  0  0

+   -1.8166   -2.1575    0.0005 C   0  0  0

+   -3.2279    1.8292    0.0028 C   0  0  0

+   -3.6606   -0.6023    0.0006 C   0  0  0

+    2.7768   -0.4944   -0.0003 C   0  0  0

+    1.3087    3.4711    0.0027 C   0  0  0

+    3.1981    1.8807    0.0003 C   0  0  0

+    0.9602   -2.6519   -0.0011 C   0  0  0

+   -3.1977   -1.8808    0.0006 C   0  0  0

+   -1.3085   -3.4716   -0.0004 C   0  0  0

+    3.6609    0.6026    0.0003 C   0  0  0

+    3.2277   -1.8288   -0.0013 C   0  0  0

+    0.0298   -3.7099   -0.0015 C   0  0  0

+    2.3519   -2.8689   -0.0012 C   0  0  0

+   -2.7227    3.8587    0.0000 H   0  0  0

+   -0.3789    4.7069    0.0000 H   0  0  0

+   -4.2662    2.0257    0.0000 H   0  0  0

+   -4.7029   -0.4283    0.0000 H   0  0  0

+    1.9805    4.2867    0.0000 H   0  0  0

+    3.8873    2.6817    0.0000 H   0  0  0

+   -3.8869   -2.6818    0.0000 H   0  0  0

+   -1.9803   -4.2872    0.0000 H   0  0  0

+    4.7032    0.4286    0.0000 H   0  0  0

+    4.2660   -2.0252    0.0000 H   0  0  0

+    0.3788   -4.7073    0.0000 H   0  0  0

+    2.7223   -3.8585    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  7 11  1  0

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+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+ 23 35  1  0

+ 24 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+19246-18-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    0.1637   -0.8283    0.0151 C   0  0  0

+   -0.9427   -0.0743    0.1697 N   0  0  0

+    1.5031   -0.3013    0.4614 C   0  0  2

+    0.0805   -1.9330   -0.4785 O   0  0  0

+   -2.2448   -0.5866   -0.2642 C   0  0  0

+    2.1655    0.4517   -0.6941 C   0  0  0

+    2.3593   -1.4230    0.8696 N   0  0  0

+   -3.3089    0.4425    0.0181 C   0  0  0

+    3.7779    1.0861   -0.1569 S   0  0  0

+   -4.5885    0.1890   -0.2982 O   0  0  0

+   -3.0102    1.4958    0.5292 O   0  0  0

+   -0.8283    0.9461    0.0000 H   0  0  0

+    0.9131    0.5391    0.0000 H   0  0  0

+   -3.0562   -1.2159    0.0000 H   0  0  0

+   -1.7370   -1.4791    0.0000 H   0  0  0

+    2.1558    1.4785    0.0000 H   0  0  0

+    1.2031    0.8096    0.0000 H   0  0  0

+    1.9640   -2.3706    0.0000 H   0  0  0

+    3.3777   -1.2916    0.0000 H   0  0  0

+    4.7334    1.4620    0.0000 H   0  0  0

+   -5.5957   -0.0105    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

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+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+  9 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99-61-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.8776    0.1586   -0.0034 C   0  0  0

+   -0.1989   -0.7028   -0.0033 C   0  0  0

+    0.6731    1.5276   -0.0009 C   0  0  0

+    2.2554   -0.3819    0.0000 N   0  3  0

+   -1.5002   -0.1900   -0.0006 C   0  0  0

+   -0.6113    2.0427    0.0017 C   0  0  0

+    3.2075    0.3777    0.0000 O   0  0  0

+    2.4371   -1.5863    0.0029 O   0  5  0

+   -1.6984    1.1942    0.0019 C   0  0  0

+   -2.6548   -1.1026   -0.0010 C   0  0  0

+   -3.7816   -0.6547    0.0013 O   0  0  0

+   -0.0441   -1.7291    0.0000 H   0  0  0

+    1.4874    2.1712    0.0000 H   0  0  0

+   -0.7568    3.0703    0.0000 H   0  0  0

+   -2.6611    1.5820    0.0000 H   0  0  0

+   -2.5046   -2.1295    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  6  2  0

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+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+  9 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3048-12-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -1.0735    0.5534    0.3695 C   0  0  0

+   -1.7419   -0.4923   -0.3388 O   0  0  0

+    0.4173    0.3686    0.2490 C   0  0  0

+   -3.0755   -0.2739   -0.1952 C   0  0  0

+    1.1910    1.3545   -0.3336 C   0  0  0

+    1.0117   -0.7848    0.7265 C   0  0  0

+   -3.9881   -1.1383   -0.7817 C   0  0  0

+   -3.5265    0.8108    0.5431 C   0  0  0

+    2.5587    1.1849   -0.4442 C   0  0  0

+    2.3789   -0.9543    0.6160 C   0  0  0

+   -5.3435   -0.9141   -0.6343 C   0  0  0

+   -4.8825    1.0306    0.6876 C   0  0  0

+    3.1522    0.0294    0.0279 C   0  0  0

+   -5.7903    0.1707    0.0971 C   0  0  0

+    4.6164   -0.1521   -0.0905 N   0  3  0

+    5.1394   -1.1704    0.3256 O   0  0  0

+    5.2983    0.7168   -0.6039 O   0  5  0

+   -0.8163    1.4762    0.0000 H   0  0  0

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+  8 23  1  0

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+ 10 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+124489-20-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    1.0172    0.3374   -0.0537 C   0  0  0

+    1.3925   -0.9970    0.1270 C   0  0  0

+    2.1824    1.0954   -0.1562 N   0  0  0

+   -0.3282    0.6675   -0.0933 C   0  0  0

+    2.7816   -1.0405    0.1330 N   0  0  0

+    0.4724   -1.9420    0.2549 N   0  0  0

+    3.2563    0.2407   -0.0404 C   0  0  0

+    2.2525    2.5455   -0.3521 C   0  0  0

+   -1.2657   -0.3602    0.0508 C   0  0  0

+   -0.8155   -1.6677    0.2177 C   0  0  0

+    4.5117    0.5866   -0.0872 N   0  0  0

+   -2.7190   -0.0634    0.0162 C   0  0  0

+    5.5223   -0.3963    0.0460 O   0  0  0

+   -3.5936   -0.9272   -0.6397 C   0  0  0

+   -3.2150    1.0775    0.6444 C   0  0  0

+   -4.9448   -0.6464   -0.6684 C   0  0  0

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+   -0.6294    1.6575    0.0000 H   0  0  0

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+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2880-58-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -1.9739   -0.8996   -0.0001 O   0  0  0

+   -1.7312   -2.3079   -0.0020 C   0  0  0

+   -0.7634   -0.2941   -0.0014 C   0  0  0

+   -0.6724    1.1877    0.0001 C   0  0  0

+    0.3640   -1.0355    0.0014 C   0  0  0

+   -1.6834    1.8594    0.0030 O   0  0  0

+    0.6510    1.8423   -0.0015 C   0  0  0

+    1.6753   -0.3768   -0.0001 C   0  0  0

+    1.7656    1.0993   -0.0042 C   0  0  0

+    2.6899   -1.0462    0.0029 O   0  0  0

+   -2.7595   -2.4851    0.0000 H   0  0  0

+   -1.5540   -3.3362    0.0000 H   0  0  0

+   -0.7029   -2.1307    0.0000 H   0  0  0

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+  5 14  1  0

+  7 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+107673-64-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+   -1.0137    0.8538    0.0027 C   0  0  0

+   -0.3098   -0.4156    0.0019 C   0  0  0

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+   -2.0612    3.3453    0.0036 C   0  0  0

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+    5.8425   -0.5503   -0.0018 O   0  0  0

+    4.6524   -2.2922   -0.0034 O   0  5  0

+   -0.5769   -2.4847    0.0000 H   0  0  0

+   -0.0613    4.0392    0.0000 H   0  0  0

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+ 19 33  1  0

+ 21 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6548-29-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 82 83                          1 V2000

+   -8.5798    4.6949   -0.4470 C   0  0  0

+   -9.6343    5.6392   -0.4817 C   0  0  0

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+ 22 80  1  0

+ 52 81  1  0

+ 56 82  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109-55-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+   -0.4057   -0.6089    0.1628 C   0  0  0

+   -1.6052    0.0438   -0.3784 N   0  0  0

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+  7 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6483-86-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -2.3352   -0.2653   -0.0161 C   0  0  0

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+ 18 29  1  0

+ 21 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+334-22-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.0000   -0.7495    0.0000 N   0  0  0

+   -1.1786    0.1274    0.0000 C   0  0  0

+    1.1786    0.1274    0.0000 C   0  0  0

+   -2.4488   -0.7255    0.0000 C   0  0  0

+    2.4488   -0.7255    0.0000 C   0  0  0

+   -3.8953    0.3507    0.0000 Cl  0  0  0

+    3.8953    0.3507    0.0000 Cl  0  0  0

+    0.0000   -1.8970    0.0000 H   0  0  0

+   -0.3940    0.9647    0.0000 H   0  0  0

+   -1.9219    1.0016    0.0000 H   0  0  0

+    1.9219    1.0016    0.0000 H   0  0  0

+    0.3940    0.9647    0.0000 H   0  0  0

+   -3.2334   -1.5628    0.0000 H   0  0  0

+   -1.7055   -1.5997    0.0000 H   0  0  0

+    1.7055   -1.5997    0.0000 H   0  0  0

+    3.2334   -1.5628    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+696-54-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.0464   -0.2863    0.0029 C   0  0  0

+    1.0080   -1.3033    0.0012 C   0  0  0

+    0.4899    1.0416    0.0020 C   0  0  0

+   -1.3961   -0.6051   -0.0005 C   0  0  0

+    2.3447   -0.9600   -0.0012 C   0  0  0

+    1.8463    1.2936   -0.0005 C   0  0  0

+   -2.2689    0.3486    0.0011 N   0  0  0

+    2.7193    0.3046   -0.0020 N   0  0  0

+   -3.6515    0.0430   -0.0021 O   0  0  0

+    0.7210   -2.2978    0.0000 H   0  0  0

+   -0.1895    1.8224    0.0000 H   0  0  0

+   -1.7080   -1.5921    0.0000 H   0  0  0

+    3.0631   -1.7052    0.0000 H   0  0  0

+    2.1836    2.2722    0.0000 H   0  0  0

+   -4.6622   -0.1804    0.0000 H   0  0  0

+  1  2  2  0

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+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1877-73-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    0.8131   -0.5357   -0.5842 C   0  0  0

+   -0.2739    0.3139   -0.4935 C   0  0  0

+    2.1463   -0.0068   -1.0469 C   0  0  0

+    0.6785   -1.8688   -0.2451 C   0  0  0

+   -1.4965   -0.1712   -0.0692 C   0  0  0

+    2.9379    0.4703    0.1433 C   0  0  0

+   -0.5431   -2.3528    0.1848 C   0  0  0

+   -1.6326   -1.5060    0.2646 C   0  0  0

+   -2.6602    0.7384    0.0285 N   0  3  0

+    4.1653    0.9854   -0.0298 O   0  0  0

+    2.4678    0.3891    1.2534 O   0  0  0

+   -3.7376    0.3109    0.4024 O   0  0  0

+   -2.5402    1.9144   -0.2651 O   0  5  0

+   -0.1318    1.3021    0.0000 H   0  0  0

+    2.0556   -1.0010    0.0000 H   0  0  0

+    2.9923   -0.5368    0.0000 H   0  0  0

+    1.4750   -2.4707    0.0000 H   0  0  0

+   -0.6841   -3.3411    0.0000 H   0  0  0

+   -2.5505   -1.8987    0.0000 H   0  0  0

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+  3 15  1  0

+  3 16  1  0

+  4 17  1  0

+  7 18  1  0

+  8 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+24961-39-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+    1.4189    0.6469   -0.0694 C   0  0  0

+    0.4234   -0.3298   -0.5147 C   0  0  0

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+   -1.9330   -0.9595   -1.1151 C   0  0  0

+    2.1357   -2.0643   -0.6719 C   0  0  0

+    4.4925   -1.5316   -0.0989 C   0  0  0

+    5.1072    0.6725    0.6080 C   0  0  0

+   -0.7035    3.6541    0.3390 C   0  0  0

+   -2.6306    1.7737   -0.5032 C   0  0  0

+   -2.7004   -1.8730    0.4476 Br  0  0  0

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+   -2.9653    3.0589   -0.2167 C   0  0  0

+    1.7790    2.6815    0.0000 H   0  0  0

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+  1  2  1  0

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+ 15 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1675-54-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 52                          1 V2000

+    0.0336    2.7487   -0.2640 C   0  0  0

+   -0.1579    3.3152   -1.6723 C   0  0  0

+    0.1115    3.8988    0.7421 C   0  0  0

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+   -7.3437   -3.1901    0.0000 H   0  0  0

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+ 24 48  1  0

+ 24 49  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+140-49-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -2.0023    0.4148   -0.3914 C   0  0  0

+   -1.5122   -0.8745   -0.5800 C   0  0  0

+   -1.1293    1.4612   -0.1069 C   0  0  0

+   -3.3700    0.6596   -0.4932 N   0  0  0

+   -0.1609   -1.1170   -0.4853 C   0  0  0

+    0.2130    1.2299   -0.0111 C   0  0  0

+   -4.2385   -0.0446    0.2593 C   0  0  0

+    0.7164   -0.0634   -0.1992 C   0  0  0

+   -5.7221    0.1282    0.0583 C   0  0  0

+   -3.8262   -0.8173    1.0982 O   0  0  0

+    2.1597   -0.3141   -0.0965 C   0  0  0

+    3.1016    0.8213    0.2115 C   0  0  0

+    2.5937   -1.4349   -0.2597 O   0  0  0

+    4.7930    0.1996    0.2709 Cl  0  0  0

+   -2.1712   -1.6688    0.0000 H   0  0  0

+   -1.4855    2.4298    0.0000 H   0  0  0

+   -3.6274    1.6591    0.0000 H   0  0  0

+    0.1925   -2.0867    0.0000 H   0  0  0

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+   -5.8415   -0.8969    0.0000 H   0  0  0

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+  9 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+54779-53-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 38                          1 V2000

+    0.2469    0.1326    0.0032 C   0  0  0

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+ 17 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 20 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+139-65-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    1.3264    0.8544    0.0071 C   0  0  0

+   -0.0537    1.9494    0.0367 S   0  0  0

+    1.8168    0.3871   -1.2061 C   0  0  0

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+   -1.3721    0.7804    0.0247 C   0  0  0

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+    4.5919   -1.7371   -0.0628 N   0  0  0

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+   -4.4915   -1.9858   -0.0045 N   0  0  0

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+    5.5547   -1.3569    0.0000 H   0  0  0

+   -5.4735   -1.6584    0.0000 H   0  0  0

+   -4.2840   -3.0000    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  6 10  1  0

+  8 11  1  0

+  9 12  2  0

+ 10 13  1  0

+ 11 14  2  0

+ 14 15  1  0

+  7 10  2  0

+ 12 14  1  0

+  3 16  1  0

+  4 17  1  0

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+  7 19  1  0

+  8 20  1  0

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+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2371-42-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    0.0469   -0.1671   -0.7941 C   0  0  2

+   -1.0860   -0.5530    0.2208 C   0  0  0

+    1.2290    0.1117    0.1831 C   0  0  2

+   -0.4265    1.2525   -1.2311 C   0  0  0

+    0.3246   -1.1721   -1.9139 C   0  0  0

+   -0.9602    0.7332    1.1110 C   0  0  1

+   -2.4544   -0.6498   -0.4568 C   0  0  0

+   -0.7483   -1.8254    1.0005 C   0  0  0

+    0.5625    0.7075    1.4440 C   0  0  0

+    2.2029    1.1189   -0.4317 C   0  0  0

+    1.9063   -1.1047    0.5054 O   0  0  0

+   -1.0930    1.8483    0.0298 C   0  0  0

+    0.5424    1.2248    0.0000 H   0  0  0

+   -0.0679    2.1530    0.0000 H   0  0  0

+   -0.6096   -1.4302    0.0000 H   0  0  0

+    0.5827   -2.1063    0.0000 H   0  0  0

+    1.2588   -0.9140    0.0000 H   0  0  0

+   -1.9294    0.7230    0.0000 H   0  0  0

+   -2.5228    0.3170    0.0000 H   0  0  0

+   -3.4212   -0.7182    0.0000 H   0  0  0

+   -2.3860   -1.6166    0.0000 H   0  0  0

+   -1.6851   -2.0740    0.0000 H   0  0  0

+   -0.4997   -2.7622    0.0000 H   0  0  0

+    0.1885   -1.5768    0.0000 H   0  0  0

+    1.3861    1.2185    0.0000 H   0  0  0

+    0.3047    1.6418    0.0000 H   0  0  0

+    2.8997    0.4451    0.0000 H   0  0  0

+    2.8767    1.8157    0.0000 H   0  0  0

+    1.5061    1.7926    0.0000 H   0  0  0

+    2.3778   -1.9515    0.0000 H   0  0  0

+   -0.6742    2.7224    0.0000 H   0  0  0

+   -2.0492    2.0067    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

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+  4 12  1  0

+  6  9  1  0

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+ 10 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 11 30  1  0

+ 12 31  1  0

+ 12 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+603-34-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+    0.0007   -0.0001   -0.0043 N   0  0  0

+   -1.2048    0.7077    0.0031 C   0  0  0

+    1.2165    0.6900   -0.0072 C   0  0  0

+   -0.0095   -1.3981   -0.0031 C   0  0  0

+   -1.7843    1.1083   -1.1942 C   0  0  0

+   -1.8291    1.0072    1.2078 C   0  0  0

+    1.8467    0.9850   -1.2094 C   0  0  0

+    1.7944    1.0875    1.1923 C   0  0  0

+    1.1813   -2.1028    0.1189 C   0  0  0

+   -1.2114   -2.0858   -0.1180 C   0  0  0

+   -2.9753    1.8075   -1.1832 C   0  0  0

+   -3.0196    1.7065    1.2115 C   0  0  0

+    3.0476    1.6674   -1.2086 C   0  0  0

+    2.9950    1.7694    1.1858 C   0  0  0

+    1.1676   -3.4839    0.1202 C   0  0  0

+   -1.2179   -3.4665   -0.1160 C   0  0  0

+   -3.5909    2.1088    0.0177 C   0  0  0

+    3.6225    2.0569   -0.0129 C   0  0  0

+   -0.0298   -4.1651    0.0004 C   0  0  0

+   -1.2274    1.9813    0.0000 H   0  0  0

+   -2.3157    0.0931    0.0000 H   0  0  0

+    2.3224    0.0652    0.0000 H   0  0  0

+    1.2448    1.9651    0.0000 H   0  0  0

+    2.0834   -1.5943    0.0000 H   0  0  0

+   -2.1060   -1.5642    0.0000 H   0  0  0

+   -2.4852    2.7197    0.0000 H   0  0  0

+   -3.5804    0.8360    0.0000 H   0  0  0

+    3.5942    0.7879    0.0000 H   0  0  0

+    2.5232    2.6912    0.0000 H   0  0  0

+    2.0601   -4.0089    0.0000 H   0  0  0

+   -2.1179   -3.9786    0.0000 H   0  0  0

+   -4.4821    2.6362    0.0000 H   0  0  0

+    4.5250    2.5647    0.0000 H   0  0  0

+   -0.0372   -5.2006    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

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+  5 20  1  0

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+ 11 26  1  0

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+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+88741-67-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+   -0.8694    0.7115    0.0024 C   0  0  0

+   -1.0643   -0.6879    0.0015 C   0  0  0

+    0.4220    1.2763    0.0027 C   0  0  0

+   -1.9943    1.5711   -0.0031 C   0  0  0

+    0.0985   -1.5857    0.0010 C   0  0  0

+   -2.3628   -1.1986    0.0007 C   0  0  0

+    1.6088    0.3980    0.0013 C   0  0  0

+    0.5627    2.5935    0.0033 N   0  0  0

+   -3.2908    1.0254   -0.0086 C   0  0  0

+   -1.7678    2.9576   -0.0023 C   0  0  0

+    1.4508   -1.0016    0.0011 C   0  0  0

+   -0.0532   -2.7942    0.0009 O   0  0  0

+   -3.4647   -0.3278    0.0007 C   0  0  0

+   -2.5612   -2.5383   -0.0005 O   0  0  0

+    2.8885    0.9457    0.0009 C   0  0  0

+   -0.4692    3.4172    0.0035 C   0  0  0

+    2.5774   -1.8278    0.0003 C   0  0  0

+   -4.7233   -0.8409   -0.0002 O   0  0  0

+    3.9955    0.1118   -0.0009 C   0  0  0

+    3.8363   -1.2712    0.0004 C   0  0  0

+   -5.6222    0.2700    0.0000 C   0  0  0

+    5.2430    0.6471   -0.0019 O   0  0  0

+    6.1620   -0.4472   -0.0037 C   0  0  0

+   -4.1244    1.6592    0.0000 H   0  0  0

+   -2.5712    3.6292    0.0000 H   0  0  0

+   -2.7146   -3.5742    0.0000 H   0  0  0

+    3.0145    1.9852    0.0000 H   0  0  0

+   -0.2954    4.4498    0.0000 H   0  0  0

+    2.4643   -2.8688    0.0000 H   0  0  0

+    4.6796   -1.8920    0.0000 H   0  0  0

+   -4.8082    0.9287    0.0000 H   0  0  0

+   -6.2809    1.0840    0.0000 H   0  0  0

+   -6.4362   -0.3887    0.0000 H   0  0  0

+    5.3601   -1.1206    0.0000 H   0  0  0

+    6.8354   -1.2491    0.0000 H   0  0  0

+    6.9639    0.2262    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  5  1  0

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+  3  7  1  0

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+  6 13  1  0

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+ 13 18  1  0

+ 15 19  2  0

+ 17 20  2  0

+ 18 21  1  0

+ 19 22  1  0

+ 22 23  1  0

+  7 11  2  0

+  9 13  2  0

+ 10 16  2  0

+ 19 20  1  0

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+ 16 28  1  0

+ 17 29  1  0

+ 20 30  1  0

+ 21 31  1  0

+ 21 32  1  0

+ 21 33  1  0

+ 23 34  1  0

+ 23 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10474-14-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+   -0.4851   -0.6725    0.1040 C   0  0  0

+   -1.7041   -1.2587    0.8190 C   0  0  0

+    0.7836   -1.0341    0.8791 C   0  0  0

+   -0.3990   -1.2469   -1.3115 C   0  0  0

+   -0.6593    1.2834    0.0080 Br  0  0  0

+   -3.1990   -0.8326   -0.0944 Cl  0  0  0

+    2.3499   -0.2808   -0.0398 Br  0  0  0

+   -2.2825   -2.1827    0.0000 H   0  0  0

+   -0.9772   -2.0711    0.0000 H   0  0  0

+    0.2052   -1.9582    0.0000 H   0  0  0

+    1.5105   -1.8465    0.0000 H   0  0  0

+   -1.4771   -1.4085    0.0000 H   0  0  0

+   -0.2374   -2.3250    0.0000 H   0  0  0

+    0.6791   -1.0853    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+14691-88-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 32                          1 V2000

+   -2.3096   -0.0024    0.1920 O   0  0  0

+   -0.9887   -0.0009   -0.4369 N   0  0  0

+   -0.3326    1.2371   -0.0921 C   0  0  0

+   -0.3300   -1.2376   -0.0923 C   0  0  0

+   -0.9515    2.3628   -0.9536 C   0  0  0

+   -0.5754    1.6137    1.3750 C   0  0  0

+    1.1701    1.2339   -0.3661 C   0  0  0

+   -0.5678   -1.6125    1.3761 C   0  0  0

+   -0.9488   -2.3655   -0.9507 C   0  0  0

+    1.1721   -1.2312   -0.3701 C   0  0  0

+    1.8028    0.0009    0.2863 C   0  0  0

+    3.2502    0.0024    0.0353 N   0  0  0

+   -3.3483   -0.0036    0.0000 H   0  0  0

+   -0.0413    2.8632    0.0000 H   0  0  0

+   -1.4519    3.2730    0.0000 H   0  0  0

+   -1.8617    1.8624    0.0000 H   0  0  0

+    0.2976    2.1766    0.0000 H   0  0  0

+   -1.1383    2.4867    0.0000 H   0  0  0

+   -1.4484    1.0508    0.0000 H   0  0  0

+    2.1576    1.5561    0.0000 H   0  0  0

+    1.0081    2.2599    0.0000 H   0  0  0

+   -1.4450   -1.0561    0.0000 H   0  0  0

+   -1.1242   -2.4897    0.0000 H   0  0  0

+    0.3094   -2.1689    0.0000 H   0  0  0

+   -1.8595   -1.8659    0.0000 H   0  0  0

+   -1.4484   -3.2762    0.0000 H   0  0  0

+   -0.0381   -2.8651    0.0000 H   0  0  0

+    1.0119   -2.2575    0.0000 H   0  0  0

+    2.1601   -1.5520    0.0000 H   0  0  0

+    0.7641    0.0004    0.0000 H   0  0  0

+    3.7705   -0.8966    0.0000 H   0  0  0

+    3.7686    0.9025    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  1  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  3  1  0

+  8  4  1  0

+  9  4  1  0

+ 10  4  1  0

+ 11  7  1  0

+ 12 11  1  0

+ 10 11  1  0

+  1 13  1  0

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+  9 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 11 30  1  0

+ 12 31  1  0

+ 12 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-00-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+    0.6319   -0.1359   -0.0033 C   0  0  0

+   -0.5049   -0.9203   -0.0032 C   0  0  0

+    0.5205    1.2468   -0.0012 C   0  0  0

+    1.9933   -0.7821    0.0007 C   0  0  0

+   -1.7580   -0.3254   -0.0010 C   0  0  0

+   -0.7323    1.8415    0.0009 C   0  0  0

+    1.6397    2.0191   -0.0009 O   0  0  0

+    1.8354   -2.3040   -0.0007 C   0  0  0

+    2.7673   -0.3485   -1.2458 C   0  0  0

+    2.7593   -0.3500    1.2526 C   0  0  0

+   -1.8694    1.0569    0.0011 C   0  0  0

+   -2.8773   -1.0977   -0.0005 O   0  0  0

+   -3.9942   -0.2064    0.0018 C   0  0  0

+   -0.4214   -1.9570    0.0000 H   0  0  0

+   -0.8158    2.8782    0.0000 H   0  0  0

+    2.4958    2.6098    0.0000 H   0  0  0

+    0.8009   -2.1967    0.0000 H   0  0  0

+    1.7281   -3.3385    0.0000 H   0  0  0

+    2.8699   -2.4113    0.0000 H   0  0  0

+    3.2756   -1.2559    0.0000 H   0  0  0

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+    3.2703   -1.2559    0.0000 H   0  0  0

+    3.6652    0.1610    0.0000 H   0  0  0

+    2.2483    0.5559    0.0000 H   0  0  0

+   -2.8090    1.5029    0.0000 H   0  0  0

+   -3.3454    0.6066    0.0000 H   0  0  0

+   -4.8072    0.4424    0.0000 H   0  0  0

+   -4.6430   -1.0194    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

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+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+ 13 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+24463-19-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    1.2040    0.0905   -0.2665 C   0  0  0

+    0.0002   -0.5842   -0.4597 C   0  0  0

+    1.2034    1.5000    0.1391 C   0  0  0

+    2.4425   -0.5620   -0.4490 C   0  0  0

+   -1.2047    0.0891   -0.2650 C   0  0  0

+    0.0009   -2.0326   -0.8759 C   0  0  0

+   -0.0009    2.1735    0.3328 C   0  0  0

+    2.4412    2.1525    0.3264 C   0  0  0

+    3.5967    0.1247   -0.2520 C   0  0  0

+   -1.2052    1.4986    0.1406 C   0  0  0

+   -2.4422   -0.5629   -0.4521 C   0  0  0

+    0.0021   -3.0797    0.5919 Cl  0  0  0

+    3.5961    1.4672    0.1288 C   0  0  0

+   -2.4430    2.1498    0.3284 C   0  0  0

+   -3.5973    0.1228   -0.2544 C   0  0  0

+   -3.5978    1.4633    0.1313 C   0  0  0

+    2.4693   -1.5967    0.0000 H   0  0  0

+   -0.8959   -1.5157    0.0000 H   0  0  0

+   -0.8950   -2.5510    0.0000 H   0  0  0

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+   -2.4685   -1.5977    0.0000 H   0  0  0

+    4.4955    1.9796    0.0000 H   0  0  0

+   -2.4699    3.1845    0.0000 H   0  0  0

+   -4.4967   -0.3895    0.0000 H   0  0  0

+   -4.4976    1.9750    0.0000 H   0  0  0

+  1  2  2  0

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+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

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+  9 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105735-71-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.6320    0.1146   -0.0060 C   0  0  0

+   -0.5821   -0.6997    0.0220 C   0  0  0

+    0.3468    1.3750   -0.0551 C   0  0  0

+    1.9693   -0.4653    0.0254 C   0  0  0

+   -1.6702    0.2893   -0.0189 C   0  0  0

+   -0.4289   -1.9994    0.0727 C   0  0  0

+   -1.1194    1.4968   -0.0641 C   0  0  0

+    1.4937    2.3025   -0.0873 C   0  0  0

+    2.9895    0.3582   -0.0032 C   0  0  0

+    2.0391   -1.9351    0.0873 C   0  0  0

+   -3.1343    0.1474   -0.0172 C   0  0  0

+    0.9073   -2.6162    0.1000 C   0  0  0

+   -1.9924    2.6846   -0.1126 C   0  0  0

+    2.7201    1.8118   -0.0652 C   0  0  0

+    4.2604   -0.1110    0.0238 N   0  3  0

+   -3.9059    1.2116   -0.0606 C   0  0  0

+   -3.6913   -1.0869    0.0298 N   0  3  0

+   -3.2997    2.5531   -0.1109 C   0  0  0

+    5.0684    0.3638    0.8017 O   0  0  0

+    4.5947   -1.0076   -0.7298 O   0  5  0

+   -3.2976   -1.9617   -0.7207 O   0  0  0

+   -4.5857   -1.3217    0.8225 O   0  5  0

+   -1.2508   -2.5960    0.0000 H   0  0  0

+    1.3422    3.3068    0.0000 H   0  0  0

+    2.9348   -2.4138    0.0000 H   0  0  0

+    0.9628   -3.6303    0.0000 H   0  0  0

+   -1.5798    3.6126    0.0000 H   0  0  0

+    3.5055    2.4557    0.0000 H   0  0  0

+   -4.9163    1.1087    0.0000 H   0  0  0

+   -3.8925    3.3777    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+ 16 18  1  0

+  6 23  1  0

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+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+52819-96-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+   -0.3140   -0.4646    0.2900 C   0  0  0

+   -1.6715   -0.2131    0.3138 C   0  0  0

+    0.5774    0.6017    0.0128 C   0  0  0

+    0.1543   -1.7085    0.5586 O   0  0  0

+   -2.1681    1.0660    0.0917 C   0  0  0

+   -2.8584   -1.1208    0.5662 C   0  0  0

+    1.9486    0.3020   -0.0849 C   0  0  0

+    0.0790    1.9022   -0.1723 C   0  0  0

+    1.3626   -2.1049    0.0741 C   0  0  0

+   -1.2819    2.1231   -0.1385 C   0  0  0

+   -3.5272    1.0774    0.1253 O   0  0  0

+   -4.0042   -0.0898    0.8118 C   0  0  0

+   -3.2855   -1.7393   -0.7517 C   0  0  0

+    2.3721   -1.0331   -0.0456 C   0  0  0

+    3.1345    1.2009   -0.2303 C   0  0  2

+    0.9319    2.9351   -0.3836 O   0  0  0

+    1.5944   -3.2578   -0.2380 O   0  0  0

+   -5.0746   -0.6627    0.0365 O   0  0  0

+   -4.5434   -1.4143   -0.9534 C   0  0  0

+    3.8111   -1.1279   -0.1452 C   0  0  0

+    4.3654    0.2763   -0.2680 C   0  0  0

+    3.2210    2.0630    0.9061 O   0  0  0

+    0.1304    4.1087   -0.5326 C   0  0  0

+    4.4610   -2.1529   -0.1326 O   0  0  0

+   -2.1095   -1.8342    0.0000 H   0  0  0

+   -1.6425    3.0925    0.0000 H   0  0  0

+   -4.7724    0.6028    0.0000 H   0  0  0

+   -2.9242   -2.7085    0.0000 H   0  0  0

+    2.2324    1.7068    0.0000 H   0  0  0

+   -5.1310   -2.2655    0.0000 H   0  0  0

+    5.2897   -0.1879    0.0000 H   0  0  0

+    4.9103    1.1555    0.0000 H   0  0  0

+    3.3243    3.0921    0.0000 H   0  0  0

+    0.9845    4.6920    0.0000 H   0  0  0

+   -0.4529    4.9628    0.0000 H   0  0  0

+   -0.7237    3.5254    0.0000 H   0  0  0

+  1  2  2  0

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+ 20 24  2  0

+  8 10  1  0

+  9 14  1  0

+ 11 12  1  0

+ 18 19  1  0

+ 20 21  1  0

+  6 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 15 29  1  0

+ 19 30  1  0

+ 21 31  1  0

+ 21 32  1  0

+ 22 33  1  0

+ 23 34  1  0

+ 23 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1874-12-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -0.6384    0.0504   -0.0040 C   0  0  0

+   -1.7942   -0.6462   -0.0035 O   0  0  0

+   -0.9558    1.3935   -0.0012 C   0  0  0

+    0.6661   -0.4983   -0.0016 C   0  0  0

+   -2.8285    0.2059   -0.0005 C   0  0  0

+   -2.3563    1.4726    0.0010 C   0  0  0

+    1.7477    0.3222   -0.0024 C   0  0  0

+   -4.2582   -0.1782    0.0013 N   0  3  0

+    3.0500   -0.2257    0.0000 C   0  0  0

+   -5.1200    0.6825    0.0041 O   0  0  0

+   -4.5727   -1.3549    0.0002 O   0  5  0

+    4.1255    0.5902   -0.0008 O   0  0  0

+    3.2022   -1.4332    0.0028 O   0  0  0

+    5.2814   -0.2500    0.0021 C   0  0  0

+    6.5421    0.6170    0.0013 C   0  0  0

+   -0.3017    2.1738    0.0000 H   0  0  0

+    0.7935   -1.5085    0.0000 H   0  0  0

+   -2.9133    2.3250    0.0000 H   0  0  0

+    1.6204    1.3324    0.0000 H   0  0  0

+    4.5935   -1.0007    0.0000 H   0  0  0

+    5.9495   -1.0184    0.0000 H   0  0  0

+    7.1191   -0.2220    0.0000 H   0  0  0

+    7.3811    1.1940    0.0000 H   0  0  0

+    5.9651    1.4560    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

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+  5  6  2  0

+  3 16  1  0

+  4 17  1  0

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+  7 19  1  0

+ 14 20  1  0

+ 14 21  1  0

+ 15 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111119-29-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.1670   -0.0005   -0.6445 N   0  0  0

+   -1.1245   -0.9785   -0.5749 C   0  0  0

+   -0.7243    1.1379   -0.1767 C   0  0  0

+    1.2060   -0.1610   -1.1296 C   0  0  0

+   -2.2316   -0.4047   -0.0679 C   0  0  0

+   -1.9596    0.8884    0.1664 N   0  0  0

+    0.0695    2.6768   -0.0528 Cl  0  0  0

+    2.1224   -0.5187    0.0423 C   0  0  0

+   -3.5234   -1.0814    0.1858 N   0  3  0

+    3.5193   -0.8512   -0.4858 C   0  0  0

+    2.2038    0.5909    0.9391 O   0  0  0

+   -4.4587   -0.4542    0.6499 O   0  0  0

+   -3.6511   -2.2655   -0.0695 O   0  5  0

+    4.3752   -1.1853    0.6087 O   0  0  0

+    5.6577   -1.4841    0.0539 C   0  0  0

+   -0.9741   -1.9171    0.0000 H   0  0  0

+    1.8948    0.4941    0.0000 H   0  0  0

+    0.9052    0.7408    0.0000 H   0  0  0

+    1.8388   -1.4260    0.0000 H   0  0  0

+    4.2332   -0.2235    0.0000 H   0  0  0

+    3.2899    0.0713    0.0000 H   0  0  0

+    2.2734    1.5390    0.0000 H   0  0  0

+    5.4420   -2.4099    0.0000 H   0  0  0

+    6.5835   -1.6998    0.0000 H   0  0  0

+    5.8734   -0.5583    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  3  6  2  0

+  3  7  1  0

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+  5  6  1  0

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+  4 17  1  0

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+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+59363-17-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -0.1848    0.2273    0.6404 C   0  0  0

+   -1.6391    0.3679    1.0096 C   0  0  0

+    0.5467    1.3426    0.2776 C   0  0  0

+    0.4187   -1.0163    0.6702 C   0  0  0

+   -2.5012    0.2095   -0.2444 C   0  0  0

+    1.8809    1.2144   -0.0608 C   0  0  0

+    1.7524   -1.1457    0.3321 C   0  0  0

+   -3.9777    0.3522    0.1305 C   0  0  0

+    2.4838   -0.0304   -0.0363 C   0  0  0

+   -4.8399    0.1938   -1.1235 C   0  0  0

+   -4.6664   -0.8618   -0.1761 O   0  0  0

+    4.1593   -0.1922   -0.4611 Cl  0  0  0

+   -1.1333    1.2366    0.0000 H   0  0  0

+   -2.2171    1.1904    0.0000 H   0  0  0

+    0.1119    2.2490    0.0000 H   0  0  0

+   -0.1554   -1.8415    0.0000 H   0  0  0

+   -3.0070   -0.6592    0.0000 H   0  0  0

+   -1.9232   -0.6129    0.0000 H   0  0  0

+    2.4549    2.0396    0.0000 H   0  0  0

+    2.1868   -2.0523    0.0000 H   0  0  0

+   -4.0206    1.3565    0.0000 H   0  0  0

+   -5.0153    1.1836    0.0000 H   0  0  0

+   -5.8308    0.0246    0.0000 H   0  0  0

+  1  2  1  0

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+  3  6  1  0

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+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2050-92-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 33                          1 V2000

+    0.0000   -0.5230    0.0000 N   0  0  0

+   -1.1786    0.3539    0.0000 C   0  0  0

+    1.1786    0.3539    0.0000 C   0  0  0

+   -2.4488   -0.4990    0.0000 C   0  0  0

+    2.4488   -0.4990    0.0000 C   0  0  0

+   -3.6763    0.4143    0.0000 C   0  0  0

+    3.6763    0.4143    0.0000 C   0  0  0

+   -4.9465   -0.4387    0.0000 C   0  0  0

+    4.9465   -0.4387    0.0000 C   0  0  0

+   -6.1740    0.4746    0.0000 C   0  0  0

+    6.1740    0.4746    0.0000 C   0  0  0

+    0.0000   -1.6705    0.0000 H   0  0  0

+   -0.3940    1.1912    0.0000 H   0  0  0

+   -1.9219    1.2281    0.0000 H   0  0  0

+    1.9219    1.2281    0.0000 H   0  0  0

+    0.3940    1.1912    0.0000 H   0  0  0

+   -3.2334   -1.3363    0.0000 H   0  0  0

+   -1.7055   -1.3733    0.0000 H   0  0  0

+    1.7055   -1.3733    0.0000 H   0  0  0

+    3.2334   -1.3363    0.0000 H   0  0  0

+   -2.8917    1.2516    0.0000 H   0  0  0

+   -4.4196    1.2885    0.0000 H   0  0  0

+    4.4196    1.2885    0.0000 H   0  0  0

+    2.8917    1.2516    0.0000 H   0  0  0

+   -5.7311   -1.2760    0.0000 H   0  0  0

+   -4.2032   -1.3129    0.0000 H   0  0  0

+    4.2032   -1.3129    0.0000 H   0  0  0

+    5.7311   -1.2760    0.0000 H   0  0  0

+   -5.4890    1.3952    0.0000 H   0  0  0

+   -7.0946    1.1596    0.0000 H   0  0  0

+   -6.8590   -0.4460    0.0000 H   0  0  0

+    6.8590   -0.4460    0.0000 H   0  0  0

+    7.0946    1.1596    0.0000 H   0  0  0

+    5.4890    1.3952    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

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+ 10 29  1  0

+ 10 30  1  0

+ 10 31  1  0

+ 11 32  1  0

+ 11 33  1  0

+ 11 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2892-51-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+   -0.7720    0.7446    0.0014 C   0  0  0

+   -0.7724   -0.7442    0.0005 C   0  0  0

+    0.7023    0.6993    0.0007 C   0  0  0

+   -1.6184    1.6177   -0.0015 O   0  0  0

+    0.7019   -0.6996   -0.0002 C   0  0  0

+   -1.6193   -1.6169    0.0003 O   0  0  0

+    1.6719    1.6393    0.0003 O   0  0  0

+    1.6711   -1.6402   -0.0009 O   0  0  0

+    2.4122    2.3570    0.0000 H   0  0  0

+    2.4110   -2.3583    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  5  8  1  0

+  3  5  2  0

+  7  9  1  0

+  8 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+349-95-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.5797   -0.0410    0.0609 C   0  0  0

+    0.0446   -1.2705   -0.0346 C   0  0  0

+    0.1717    1.1019    0.2625 C   0  0  0

+   -2.0787    0.0544   -0.0610 C   0  0  0

+    1.4203   -1.3573    0.0715 C   0  0  0

+    1.5470    1.0151    0.3685 C   0  0  0

+   -2.4729    1.3905    0.0681 F   0  0  0

+   -2.4767   -0.4305   -1.3114 F   0  0  0

+   -2.6780   -0.7081    0.9473 F   0  0  0

+    2.1714   -0.2148    0.2730 C   0  0  0

+    3.6710   -0.3094    0.3881 C   0  0  0

+    4.2781    0.4677   -0.6461 O   0  0  0

+   -0.5236   -2.1340    0.0000 H   0  0  0

+   -0.2901    2.0267    0.0000 H   0  0  0

+    1.8821   -2.2821    0.0000 H   0  0  0

+    2.1152    1.8786    0.0000 H   0  0  0

+    3.4022   -1.3075    0.0000 H   0  0  0

+    4.5958   -0.7712    0.0000 H   0  0  0

+    4.9145    1.2823    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  6 10  1  0

+  2 13  1  0

+  3 14  1  0

+  5 15  1  0

+  6 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1248-18-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 44                          1 V2000

+    0.9522   -3.0449    0.0942 C   0  0  0

+   -0.1411   -2.1768   -0.0400 C   0  0  0

+    2.1518   -2.5720    0.6846 C   0  0  0

+    0.8775   -4.3803   -0.3420 C   0  0  0

+   -0.0314   -0.8683    0.4073 C   0  0  0

+   -1.6414   -2.7435   -0.7699 S   0  0  0

+    2.2321   -1.2387    1.1287 C   0  0  0

+    3.2433   -3.4460    0.8168 C   0  0  0

+    1.9562   -5.1974   -0.1970 C   0  0  0

+   -1.0917   -0.0171    0.2801 N   0  0  0

+    1.1658   -0.4115    0.9912 C   0  0  0

+   -2.3332   -3.4377    0.2590 O   0  0  0

+   -2.1531   -1.6410   -1.5061 O   0  0  0

+   -1.2741   -3.7972   -1.8050 O   0  0  0

+    3.1365   -4.7307    0.3785 C   0  0  0

+   -0.9945    1.2006    0.6945 N   0  0  0

+   -2.0494    2.0475    0.5679 C   0  0  0

+   -1.8726    3.3813   -0.0056 C   0  0  0

+   -3.3287    1.6614    0.9776 C   0  0  0

+   -2.9987    4.2323   -0.1193 C   0  0  0

+   -0.6203    3.8286   -0.4413 C   0  0  0

+   -4.4057    2.5362    0.8443 C   0  0  0

+   -3.5235    0.4278    1.5076 O   0  0  0

+   -4.2565    3.7811    0.3191 C   0  0  0

+   -2.8359    5.5150   -0.6694 C   0  0  0

+   -0.4979    5.0793   -0.9708 C   0  0  0

+   -1.6028    5.9191   -1.0833 C   0  0  0

+   14.6840    3.8044   -0.1907 Na  0  3  0

+   -0.0297   -4.8000    0.0000 H   0  0  0

+    3.1426   -0.8262    0.0000 H   0  0  0

+    4.1615   -3.0509    0.0000 H   0  0  0

+    1.8208   -6.1878    0.0000 H   0  0  0

+    1.3128    0.5772    0.0000 H   0  0  0

+    3.9391   -5.3265    0.0000 H   0  0  0

+    0.1677    3.2137    0.0000 H   0  0  0

+   -5.3322    2.1611    0.0000 H   0  0  0

+   -3.6794   -0.5595    0.0000 H   0  0  0

+   -5.0382    4.4040    0.0000 H   0  0  0

+   -3.6067    6.1514    0.0000 H   0  0  0

+    0.4182    5.4793    0.0000 H   0  0  0

+   -1.4370    6.9048    0.0000 H   0  0  0

+   -0.9451   -4.7411    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  6 13  2  0

+  6 14  1  0

+  8 15  2  0

+ 10 16  2  0

+ 16 17  1  0

+ 17 18  2  0

+ 17 19  1  0

+ 18 20  1  0

+ 18 21  1  0

+ 19 22  2  0

+ 19 23  1  0

+ 20 24  2  0

+ 20 25  1  0

+ 21 26  2  0

+ 25 27  2  0

+  7 11  2  0

+  9 15  1  0

+ 22 24  1  0

+ 26 27  1  0

+  4 29  1  0

+  7 30  1  0

+  8 31  1  0

+  9 32  1  0

+ 11 33  1  0

+ 15 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+ 24 38  1  0

+ 25 39  1  0

+ 26 40  1  0

+ 27 41  1  0

+ 14 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+627-03-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+   -0.1182   -0.7454    0.0000 C   0  0  0

+   -1.4178    0.0176   -0.0001 C   0  0  0

+    0.9746    0.1753    0.0001 O   0  0  0

+   -2.5851   -0.6451   -0.0001 O   0  0  0

+   -1.4090    1.2258   -0.0001 O   0  0  0

+    2.1719   -0.6048    0.0001 C   0  0  0

+    3.3867    0.3254    0.0002 C   0  0  0

+   -0.7618   -1.6024    0.0000 H   0  0  0

+    0.6605   -1.4817    0.0000 H   0  0  0

+   -3.5171   -1.1742    0.0000 H   0  0  0

+    1.4891   -1.4309    0.0000 H   0  0  0

+    2.9155   -1.3766    0.0000 H   0  0  0

+    4.0383   -0.5255    0.0000 H   0  0  0

+    4.2376    0.9770    0.0000 H   0  0  0

+    2.7351    1.1763    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  6  7  1  0

+  1  8  1  0

+  1  9  1  0

+  4 10  1  0

+  6 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91-64-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.3170    0.5794   -0.0028 C   0  0  0

+   -0.5821   -0.8012   -0.0009 C   0  0  0

+    0.9595    1.0189   -0.0021 O   0  0  0

+   -1.3779    1.4763    0.0003 C   0  0  0

+    0.5431   -1.7411    0.0014 C   0  0  0

+   -1.9036   -1.2583   -0.0008 C   0  0  0

+    1.9946    0.1648    0.0005 C   0  0  0

+   -2.6740    1.0053    0.0053 C   0  0  0

+    1.8018   -1.2337    0.0015 C   0  0  0

+   -2.9318   -0.3581   -0.0025 C   0  0  0

+    3.1290    0.6074    0.0006 O   0  0  0

+   -1.1956    2.4976    0.0000 H   0  0  0

+    0.3815   -2.7659    0.0000 H   0  0  0

+   -2.1026   -2.2765    0.0000 H   0  0  0

+   -3.4644    1.6773    0.0000 H   0  0  0

+    2.6199   -1.8717    0.0000 H   0  0  0

+   -3.9125   -0.6966    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  7 11  2  0

+  7  9  1  0

+  8 10  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+18868-66-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+    0.3524    0.2090   -0.0494 C   0  0  0

+   -0.6143   -0.7781   -0.1432 C   0  0  0

+    1.7830   -0.1287   -0.0759 C   0  0  0

+   -0.0334    1.6161    0.0726 C   0  0  0

+   -1.9673   -0.4261   -0.1152 C   0  0  0

+   -0.2102   -2.2239   -0.2754 C   0  0  0

+    2.7374    0.9054    0.0221 C   0  0  0

+    2.2062   -1.4535   -0.1958 C   0  0  0

+   -1.3768    1.9726    0.0948 C   0  0  0

+    1.0090    2.6366    0.1699 C   0  0  0

+   -2.3565    0.9800    0.0130 C   0  0  0

+   -2.9778   -1.4038   -0.2089 C   0  0  0

+   -0.3444   -2.9170    1.0820 C   0  0  0

+    2.3112    2.2954    0.1491 C   0  0  0

+    4.1014    0.5818   -0.0034 C   0  0  0

+    3.5526   -1.7393   -0.2174 C   0  0  0

+   -3.7282    1.3045    0.0380 C   0  0  0

+   -4.2824   -1.0245   -0.1786 C   0  0  0

+    4.4915   -0.7203   -0.1218 C   0  0  0

+   -4.6530    0.3137   -0.0566 C   0  0  0

+    0.6759   -2.7797    0.0000 H   0  0  0

+    0.6278   -1.5979    0.0000 H   0  0  0

+    1.5045   -2.2292    0.0000 H   0  0  0

+   -1.6520    2.9817    0.0000 H   0  0  0

+    0.7408    3.6476    0.0000 H   0  0  0

+   -2.7261   -2.4191    0.0000 H   0  0  0

+   -1.3713   -2.7182    0.0000 H   0  0  0

+   -0.5432   -3.9439    0.0000 H   0  0  0

+    0.6825   -3.1158    0.0000 H   0  0  0

+    3.0354    3.0501    0.0000 H   0  0  0

+    4.8192    1.3426    0.0000 H   0  0  0

+    3.8703   -2.7359    0.0000 H   0  0  0

+   -4.0311    2.3057    0.0000 H   0  0  0

+   -5.0267   -1.7594    0.0000 H   0  0  0

+    5.5107   -0.9554    0.0000 H   0  0  0

+   -5.6689    0.5627    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

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+  6 13  1  0

+  7 14  1  0

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+  8 16  2  0

+ 11 17  1  0

+ 12 18  2  0

+ 15 19  2  0

+ 17 20  2  0

+  9 11  1  0

+ 10 14  2  0

+ 16 19  1  0

+ 18 20  1  0

+  6 21  1  0

+  6 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+65954-42-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.2328   -0.3588   -0.0116 C   0  0  0

+   -1.4454    0.1230   -0.0150 C   0  0  0

+    0.9279    0.5505   -0.0523 C   0  0  0

+   -0.0042   -1.8141    0.0389 C   0  0  0

+   -1.6652    1.5809   -0.0595 C   0  0  0

+   -2.6107   -0.7786    0.0260 C   0  0  0

+    2.2709   -0.0556   -0.0456 C   0  0  0

+    0.7376    1.8477   -0.0930 C   0  0  0

+   -1.1637   -2.7208    0.0846 C   0  0  0

+    1.2279   -2.2661    0.0415 C   0  0  0

+   -0.6363    2.3937   -0.0959 C   0  0  0

+   -3.0579    2.0618   -0.0604 C   0  0  0

+   -2.3901   -2.2339    0.0698 C   0  0  0

+   -3.8170   -0.2617    0.0220 C   0  0  0

+    2.3870   -1.3657   -0.0043 C   0  0  0

+    3.4994    0.8163   -0.0862 C   0  0  0

+   -4.0418    1.1888   -0.0221 C   0  0  0

+    3.9736    1.0960    1.3413 C   0  0  0

+    4.5345    0.1474   -0.8094 O   0  0  0

+    1.6011    2.5305    0.0000 H   0  0  0

+   -1.0070   -3.8104    0.0000 H   0  0  0

+    1.3972   -3.3538    0.0000 H   0  0  0

+   -0.7955    3.4830    0.0000 H   0  0  0

+   -3.2730    3.1414    0.0000 H   0  0  0

+   -3.2518   -2.9189    0.0000 H   0  0  0

+   -4.6867   -0.9365    0.0000 H   0  0  0

+    3.3962   -1.8055    0.0000 H   0  0  0

+    2.9007    1.7401    0.0000 H   0  0  0

+   -5.0775    1.5618    0.0000 H   0  0  0

+    4.5329    0.1478    0.0000 H   0  0  0

+    4.9218    1.6553    0.0000 H   0  0  0

+    3.4143    2.0442    0.0000 H   0  0  0

+    5.4591   -0.4501    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

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+  5 11  2  0

+  5 12  1  0

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+  6 14  2  0

+  7 15  2  0

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+ 12 17  2  0

+ 16 18  1  0

+ 16 19  1  0

+  8 11  1  0

+  9 13  2  0

+ 10 15  1  0

+ 14 17  1  0

+  8 20  1  0

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+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

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+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+115-11-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.0000   -0.0492   -0.0015 C   0  0  0

+   -1.3051    0.7042    0.0005 C   0  0  0

+    1.3051    0.7042    0.0005 C   0  0  0

+    0.0000   -1.3592    0.0006 C   0  0  0

+   -0.7400    1.6830    0.0000 H   0  0  0

+   -2.2839    1.2693    0.0000 H   0  0  0

+   -1.8701   -0.2746    0.0000 H   0  0  0

+    1.8701   -0.2746    0.0000 H   0  0  0

+    2.2839    1.2693    0.0000 H   0  0  0

+    0.7400    1.6830    0.0000 H   0  0  0

+   -0.9788   -1.9243    0.0000 H   0  0  0

+    0.9788   -1.9243    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+573-56-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    1.2006   -0.3916    0.0245 C   0  0  0

+   -0.0002    0.3032   -0.0003 C   0  0  0

+    2.4832    0.3467    0.0543 N   0  3  0

+    1.1979   -1.7728    0.0271 C   0  0  0

+   -1.2004   -0.3915   -0.0282 C   0  0  0

+   -0.0003    1.6622    0.0024 O   0  0  0

+    3.4148   -0.0229   -0.6378 O   0  0  0

+    2.6069    1.3238    0.7708 O   0  5  0

+   -0.0001   -2.4632    0.0050 C   0  0  0

+   -2.4831    0.3466   -0.0551 N   0  3  0

+   -1.1975   -1.7732   -0.0312 C   0  0  0

+   -3.4129   -0.0225    0.6398 O   0  0  0

+   -2.6089    1.3231   -0.7721 O   0  5  0

+    2.0946   -2.2922    0.0000 H   0  0  0

+   -0.0004    2.6985    0.0000 H   0  0  0

+   -0.0001   -3.4995    0.0000 H   0  0  0

+   -2.0942   -2.2927    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

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+  4  9  1  0

+  5 10  1  0

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+ 10 12  2  0

+ 10 13  1  0

+  9 11  2  0

+  4 14  1  0

+  6 15  1  0

+  9 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+126-07-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 43                          1 V2000

+   -1.3433    0.3924    0.3244 C   0  0  1

+   -0.8915   -1.0374    0.1306 C   0  0  0

+   -0.1542    1.1761    0.3976 O   0  0  0

+   -2.1898    0.8262   -0.8393 C   0  0  0

+   -2.1379    0.5126    1.6255 C   0  0  1

+    0.5722   -0.9614    0.1152 C   0  0  0

+   -1.5854   -2.0264    0.0140 O   0  0  0

+    0.9398    0.3848    0.2809 C   0  0  0

+   -3.5284    0.6871   -0.8149 C   0  0  0

+   -1.5994    1.3630   -1.9239 O   0  0  0

+   -3.4179   -0.3209    1.5018 C   0  0  0

+   -1.2955   -0.0159    2.7882 C   0  0  0

+    1.5596   -1.9524   -0.0284 C   0  0  0

+    2.2880    0.7168    0.3045 C   0  0  0

+   -4.1908    0.1383    0.2926 C   0  0  0

+   -2.4058    1.7861   -3.0548 C   0  0  0

+    2.8954   -1.5983   -0.0029 C   0  0  0

+    1.2024   -3.2507   -0.1909 O   0  0  0

+    3.2569   -0.2671    0.1649 C   0  0  0

+    2.7647    2.3733    0.5105 Cl  0  0  0

+   -5.4008    0.0319    0.2770 O   0  0  0

+    0.7990   -3.4007   -1.5535 C   0  0  0

+    4.5699    0.0744    0.1911 O   0  0  0

+    4.8830    0.6106   -1.0960 C   0  0  0

+   -2.3522    1.5009    0.0000 H   0  0  0

+   -3.9201    1.6194    0.0000 H   0  0  0

+   -4.0605   -1.1017    0.0000 H   0  0  0

+   -2.7437   -1.0747    0.0000 H   0  0  0

+   -1.8329   -0.8725    0.0000 H   0  0  0

+   -0.4389   -0.5533    0.0000 H   0  0  0

+   -0.7581    0.8407    0.0000 H   0  0  0

+   -1.9360    2.6816    0.0000 H   0  0  0

+   -3.3013    2.2559    0.0000 H   0  0  0

+   -2.8756    0.8906    0.0000 H   0  0  0

+    3.6083   -2.3155    0.0000 H   0  0  0

+    0.4465   -2.4528    0.0000 H   0  0  0

+   -0.1489   -3.7532    0.0000 H   0  0  0

+    1.1515   -4.3486    0.0000 H   0  0  0

+    5.7563    0.1007    0.0000 H   0  0  0

+    5.3929    1.4839    0.0000 H   0  0  0

+    4.0097    1.1205    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  8  1  0

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+  4 10  1  0

+  5 11  1  0

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+  8 14  1  0

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+ 13 17  2  0

+ 13 18  1  0

+ 14 19  2  0

+ 14 20  1  0

+ 15 21  2  0

+ 18 22  1  0

+ 19 23  1  0

+ 23 24  1  0

+  6  8  2  0

+ 11 15  1  0

+ 17 19  1  0

+  5 25  1  0

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+ 11 27  1  0

+ 11 28  1  0

+ 12 29  1  0

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+ 16 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+ 24 39  1  0

+ 24 40  1  0

+ 24 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+193-98-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 28                          1 V2000

+    0.7742    0.0460   -0.0020 C   0  0  0

+   -0.6909   -0.0512   -0.0013 C   0  0  0

+    1.3621    1.2181   -0.0009 C   0  0  0

+    1.5451   -1.2115    0.0021 C   0  0  0

+   -1.4831    1.1936    0.0009 C   0  0  0

+   -1.2955   -1.2156   -0.0021 C   0  0  0

+    0.5737    2.4591    0.0015 C   0  0  0

+    2.8373    1.2655   -0.0015 C   0  0  0

+    0.7919   -2.4780    0.0065 C   0  0  0

+    2.8552   -1.1638    0.0021 C   0  0  0

+   -0.7439    2.4667    0.0020 C   0  0  0

+   -2.7895    1.1092    0.0012 C   0  0  0

+   -0.5266   -2.4649   -0.0039 C   0  0  0

+   -2.7711   -1.2072   -0.0007 C   0  0  0

+    3.5322    0.1474   -0.0033 C   0  0  0

+   -3.4044   -0.0972   -0.0004 N   0  0  0

+    1.1063    3.4218    0.0000 H   0  0  0

+    3.3564    2.2356    0.0000 H   0  0  0

+    1.3311   -3.4370    0.0000 H   0  0  0

+    3.4445   -2.0929    0.0000 H   0  0  0

+   -1.2901    3.4218    0.0000 H   0  0  0

+   -3.3943    2.0283    0.0000 H   0  0  0

+   -1.0680   -3.4227    0.0000 H   0  0  0

+   -3.3264   -2.1570    0.0000 H   0  0  0

+    4.6315    0.1911    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  8 15  2  0

+ 12 16  1  0

+  7 11  2  0

+  9 13  2  0

+ 10 15  1  0

+ 14 16  2  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+25148-26-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    1.2042   -0.1124   -0.3018 C   0  0  0

+    0.0005   -0.7944   -0.4681 C   0  0  0

+    1.2033    1.3120    0.0475 C   0  0  0

+    2.4428   -0.7713   -0.4583 C   0  0  0

+   -1.2045   -0.1142   -0.3003 C   0  0  0

+    0.0014   -2.2582   -0.8266 C   0  0  0

+   -0.0013    1.9924    0.2144 C   0  0  0

+    2.4408    1.9718    0.2088 C   0  0  0

+    3.5969   -0.0770   -0.2887 C   0  0  0

+   -1.2053    1.3100    0.0490 C   0  0  0

+   -2.4422   -0.7735   -0.4614 C   0  0  0

+    0.0028   -3.2462    0.6816 Cl  0  0  0

+   -0.0022    3.4559    0.5738 C   0  0  0

+    3.5959    1.2794    0.0386 C   0  0  0

+   -2.4436    1.9680    0.2109 C   0  0  0

+   -3.5971   -0.0810   -0.2911 C   0  0  0

+   -3.5979    1.2742    0.0413 C   0  0  0

+    2.4701   -1.8087    0.0000 H   0  0  0

+   -0.8978   -1.7401    0.0000 H   0  0  0

+   -0.8968   -2.7781    0.0000 H   0  0  0

+    2.4668    3.0093    0.0000 H   0  0  0

+    4.5005   -0.5875    0.0000 H   0  0  0

+   -2.4685   -1.8110    0.0000 H   0  0  0

+    1.0356    3.4565    0.0000 H   0  0  0

+   -0.0028    4.4937    0.0000 H   0  0  0

+   -1.0400    3.4553    0.0000 H   0  0  0

+    4.4987    1.7912    0.0000 H   0  0  0

+   -2.4710    3.0054    0.0000 H   0  0  0

+   -4.5000   -0.5927    0.0000 H   0  0  0

+   -4.5013    1.7849    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+ 10 15  1  0

+ 11 16  2  0

+ 15 17  2  0

+  7 10  1  0

+  9 14  1  0

+ 16 17  1  0

+  4 18  1  0

+  6 19  1  0

+  6 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-52-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  6                          1 V2000

+   -0.0326    0.0000   -0.0014 N   0  3  0

+   -1.4976    0.0001    0.0005 C   0  0  0

+    0.5764    1.0548    0.0004 O   0  0  0

+    0.5763   -1.0549    0.0004 O   0  5  0

+   -1.4975    0.9136    0.0000 H   0  0  0

+   -2.4111    0.0002    0.0000 H   0  0  0

+   -1.4977   -0.9134    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4444-68-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+   -0.9517   -0.0032    0.0302 N   0  0  0

+    0.3357   -0.0283    0.7373 C   0  0  0

+   -1.7114   -1.1715    0.4949 C   0  0  0

+   -1.6719    1.1852    0.5065 C   0  0  0

+    1.4774   -0.0044   -0.2810 C   0  0  0

+   -2.1029   -2.0357   -0.7055 C   0  0  0

+   -1.9948    2.0954   -0.6802 C   0  0  0

+    2.8182   -0.0305    0.4555 C   0  0  0

+    3.9599   -0.0066   -0.5628 C   0  0  0

+   -0.1246   -0.8146    0.0000 H   0  0  0

+    0.7971   -0.8139    0.0000 H   0  0  0

+   -2.1649   -0.3813    0.0000 H   0  0  0

+   -2.6215   -1.2151    0.0000 H   0  0  0

+   -2.5770    1.2895    0.0000 H   0  0  0

+   -2.1638    0.4183    0.0000 H   0  0  0

+    1.9377    0.7819    0.0000 H   0  0  0

+    1.0160    0.7812    0.0000 H   0  0  0

+   -2.9328   -1.6597    0.0000 H   0  0  0

+   -2.4789   -2.8656    0.0000 H   0  0  0

+   -1.2730   -2.4117    0.0000 H   0  0  0

+   -1.1361    2.4000    0.0000 H   0  0  0

+   -2.2994    2.9541    0.0000 H   0  0  0

+   -2.8535    1.7908    0.0000 H   0  0  0

+    2.3579   -0.8168    0.0000 H   0  0  0

+    3.2796   -0.8161    0.0000 H   0  0  0

+    3.9790   -0.9175    0.0000 H   0  0  0

+    4.8708    0.0125    0.0000 H   0  0  0

+    3.9408    0.9043    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  8  9  1  0

+  2 10  1  0

+  2 11  1  0

+  3 12  1  0

+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+  8 25  1  0

+  9 26  1  0

+  9 27  1  0

+  9 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+113058-38-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+   -0.3073    0.4931   -0.0041 C   0  0  0

+   -0.5654   -0.8997   -0.0032 C   0  0  0

+    1.0850    0.9819   -0.0029 C   0  0  0

+   -1.3552    1.3983   -0.0004 C   0  0  0

+    0.5601   -1.8537   -0.0009 C   0  0  0

+   -1.8685   -1.3681   -0.0039 C   0  0  0

+    2.1526    0.0676   -0.0008 C   0  0  0

+    1.3479    2.3516   -0.0030 C   0  0  0

+   -2.6769    0.9349    0.0044 C   0  0  0

+    1.8839   -1.3817    0.0003 C   0  0  0

+    0.3179   -3.2282    0.0005 C   0  0  0

+   -2.9359   -0.4612   -0.0059 C   0  0  0

+    3.4668    0.5396    0.0014 C   0  0  0

+    2.6555    2.8012   -0.0008 C   0  0  0

+   -3.7586    1.8361    0.0089 C   0  0  0

+    2.9412   -2.2933    0.0030 C   0  0  0

+    1.3748   -4.1117    0.0031 C   0  0  0

+   -4.2693   -0.9132   -0.0061 C   0  0  0

+    3.7112    1.8940    0.0013 C   0  0  0

+    2.9113    4.1358   -0.0013 O   0  0  0

+   -5.0324    1.3601    0.0140 C   0  0  0

+    2.6813   -3.6461    0.0044 C   0  0  0

+   -5.2871   -0.0113   -0.0075 C   0  0  0

+   -1.1600    2.4267    0.0000 H   0  0  0

+   -2.0555   -2.3980    0.0000 H   0  0  0

+    0.5572    3.0376    0.0000 H   0  0  0

+   -0.6654   -3.5872    0.0000 H   0  0  0

+    4.2659   -0.1365    0.0000 H   0  0  0

+   -3.5831    2.8680    0.0000 H   0  0  0

+    3.9299   -1.9494    0.0000 H   0  0  0

+    1.1905   -5.1421    0.0000 H   0  0  0

+   -4.4764   -1.9393    0.0000 H   0  0  0

+    4.6976    2.2443    0.0000 H   0  0  0

+    3.1083    5.1638    0.0000 H   0  0  0

+   -5.8341    2.0332    0.0000 H   0  0  0

+    3.4757   -4.3277    0.0000 H   0  0  0

+   -6.2770   -0.3515    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  2  0

+ 12 18  1  0

+ 13 19  2  0

+ 14 20  1  0

+ 15 21  2  0

+ 16 22  2  0

+ 18 23  2  0

+  7 10  1  0

+  9 12  2  0

+ 14 19  1  0

+ 17 22  1  0

+ 21 23  1  0

+  4 24  1  0

+  6 25  1  0

+  8 26  1  0

+ 11 27  1  0

+ 13 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7300-59-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 32                          1 V2000

+   -4.0874    0.0859    0.0176 C   0  0  0

+   -3.1894    0.9153   -0.6293 C   0  0  0

+   -3.6958   -1.1745    0.4296 C   0  0  0

+   -5.4689    0.5509    0.2749 N   0  3  0

+   -1.8981    0.4866   -0.8657 C   0  0  0

+   -2.4056   -1.6092    0.1960 C   0  0  0

+   -6.2608   -0.1784    0.8445 O   0  0  0

+   -5.8137    1.6629   -0.0830 O   0  5  0

+   -1.5017   -0.7790   -0.4532 C   0  0  0

+   -0.1939   -1.2162   -0.6909 N   0  0  0

+    0.8509   -0.4820   -0.2599 C   0  0  0

+    2.2565   -0.8843   -0.6254 C   0  0  0

+    0.6600    0.5026    0.4222 O   0  0  0

+    3.2466    0.1093   -0.0145 C   0  0  0

+    4.6736   -0.2993   -0.3856 C   0  0  1

+    5.6488    0.6794    0.2162 C   0  0  0

+    4.9480   -1.6458    0.1334 N   0  0  0

+    6.0204    1.7680   -0.4756 O   0  0  0

+    6.0963    0.4842    1.3214 O   0  0  0

+   -3.3993    1.8876    0.0000 H   0  0  0

+   -4.4074   -1.8694    0.0000 H   0  0  0

+   -1.1888    1.1839    0.0000 H   0  0  0

+   -2.1993   -2.5822    0.0000 H   0  0  0

+   -0.0502   -2.2004    0.0000 H   0  0  0

+    1.8265   -1.7812    0.0000 H   0  0  0

+    3.0687   -1.4585    0.0000 H   0  0  0

+    3.6767    1.0062    0.0000 H   0  0  0

+    2.4344    0.6835    0.0000 H   0  0  0

+    5.6264   -0.5850    0.0000 H   0  0  0

+    4.2032   -2.3051    0.0000 H   0  0  0

+    5.8914   -1.9611    0.0000 H   0  0  0

+    6.3417    2.7093    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 11 13  2  0

+ 12 14  1  0

+ 14 15  1  0

+ 15 16  1  0

+ 15 17  1  0

+ 16 18  1  0

+ 16 19  2  0

+  6  9  2  0

+  2 20  1  0

+  3 21  1  0

+  5 22  1  0

+  6 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+597-25-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+    0.9816    0.0219   -0.2072 P   0  0  0

+   -0.5781    0.2477    0.3833 N   0  0  0

+    1.8154    1.3911   -0.0579 O   0  0  0

+    1.7094   -1.1438    0.6315 O   0  0  0

+    0.9177   -0.3636   -1.6346 O   0  0  0

+   -1.1733   -1.0877    0.5250 C   0  0  0

+   -1.3334    0.9358   -0.6720 C   0  0  0

+    1.7531    1.7645    1.3201 C   0  0  0

+    2.9031   -1.4800   -0.0786 C   0  0  0

+   -2.6512   -0.9522    0.8937 C   0  0  0

+   -2.8074    1.0206   -0.2733 C   0  0  0

+   -3.3525   -0.2938   -0.1609 O   0  0  0

+   -1.3824   -2.1156    0.0000 H   0  0  0

+   -0.1744   -1.4077    0.0000 H   0  0  0

+   -0.4313    1.4710    0.0000 H   0  0  0

+   -1.5817    1.9549    0.0000 H   0  0  0

+    2.7877    1.9371    0.0000 H   0  0  0

+    1.5805    2.7991    0.0000 H   0  0  0

+    0.7185    1.5919    0.0000 H   0  0  0

+    2.6187   -2.4897    0.0000 H   0  0  0

+    3.9128   -1.7644    0.0000 H   0  0  0

+    3.1875   -0.4703    0.0000 H   0  0  0

+   -3.5645   -1.4681    0.0000 H   0  0  0

+   -2.4311   -1.9778    0.0000 H   0  0  0

+   -2.6306    2.0545    0.0000 H   0  0  0

+   -3.8151    1.3117    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  4  9  1  0

+  6 10  1  0

+  7 11  1  0

+ 10 12  1  0

+ 11 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+497-56-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    1.0146   -0.3229   -0.0040 C   0  0  0

+   -0.2455   -0.8919    0.0212 C   0  0  0

+    1.1527    1.0510   -0.0375 C   0  0  0

+    2.2164   -1.1867    0.0111 N   0  3  0

+   -1.3700   -0.0877    0.0129 C   0  0  0

+    0.0257    1.8604   -0.0458 C   0  0  0

+    2.5262    1.6705   -0.0644 C   0  0  0

+    2.4689   -1.8957   -0.9465 O   0  0  0

+    2.9530   -1.1885    0.9812 O   0  5  0

+   -1.2372    1.2872   -0.0201 C   0  0  0

+   -2.7173   -0.7001    0.0400 N   0  3  0

+    0.1589    3.2125   -0.0783 O   0  0  0

+   -3.7083    0.0080    0.0327 O   0  0  0

+   -2.8349   -1.9120    0.0695 O   0  5  0

+   -0.3473   -1.9233    0.0000 H   0  0  0

+    2.9523    0.7257    0.0000 H   0  0  0

+    3.4710    2.0966    0.0000 H   0  0  0

+    2.1001    2.6153    0.0000 H   0  0  0

+   -2.0804    1.8898    0.0000 H   0  0  0

+    0.2605    4.2439    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+ 11 13  2  0

+ 11 14  1  0

+  6 10  2  0

+  2 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+120-72-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+    0.2161    0.7252   -0.0026 C   0  0  0

+    0.2468   -0.6811   -0.0004 C   0  0  0

+    1.6148    1.1605   -0.0014 C   0  0  0

+   -1.0089    1.3953   -0.0001 C   0  0  0

+    1.5709   -1.0586    0.0018 N   0  0  0

+   -0.9510   -1.3890   -0.0005 C   0  0  0

+    2.3710    0.0514    0.0012 C   0  0  0

+   -2.1731    0.6803    0.0044 C   0  0  0

+   -2.1482   -0.7078   -0.0027 C   0  0  0

+    1.9561    2.1399    0.0000 H   0  0  0

+   -1.0349    2.4321    0.0000 H   0  0  0

+    1.9112   -2.0384    0.0000 H   0  0  0

+   -0.9425   -2.4261    0.0000 H   0  0  0

+    3.4081    0.0378    0.0000 H   0  0  0

+   -3.0828    1.1785    0.0000 H   0  0  0

+   -3.0401   -1.2372    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  6  9  2  0

+  5  7  1  0

+  8  9  1  0

+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4457-41-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    3.5506    0.0061    0.0180 C   0  0  0

+    2.5045    1.0386   -0.1302 C   0  0  0

+    4.8999    0.3636   -0.0240 C   0  0  0

+    3.1947   -1.3307    0.2065 C   0  0  0

+    1.2039    0.6904   -0.0891 O   0  0  0

+    2.8172    2.2015   -0.2890 O   0  0  0

+    5.8714   -0.6055    0.1150 C   0  0  0

+    4.1768   -2.2898    0.3442 C   0  0  0

+    0.1757    1.7052   -0.2348 C   0  0  0

+    5.5117   -1.9295    0.2958 C   0  0  0

+   -1.1832    1.0588   -0.1529 C   0  0  0

+   -2.0709    1.4387    0.8366 C   0  0  0

+   -1.5442    0.0903   -1.0705 C   0  0  0

+   -3.3172    0.8459    0.9118 C   0  0  0

+   -2.7909   -0.5027   -0.9953 C   0  0  0

+   -3.6762   -0.1270   -0.0026 C   0  0  0

+   -5.0109   -0.7619    0.0778 N   0  3  0

+   -5.3271   -1.6190   -0.7277 O   0  0  0

+   -5.7929   -0.4272    0.9496 O   0  5  0

+    5.1671    1.3577    0.0000 H   0  0  0

+    2.2022   -1.6038    0.0000 H   0  0  0

+    6.8660   -0.3402    0.0000 H   0  0  0

+    3.9172   -3.2859    0.0000 H   0  0  0

+    0.9787    2.3492    0.0000 H   0  0  0

+   -0.3711    2.5773    0.0000 H   0  0  0

+    6.2390   -2.6580    0.0000 H   0  0  0

+   -2.0913    2.4679    0.0000 H   0  0  0

+   -0.7853   -0.6051    0.0000 H   0  0  0

+   -4.0772    1.5401    0.0000 H   0  0  0

+   -2.7690   -1.5318    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+  9 11  1  0

+ 11 12  1  0

+ 11 13  2  0

+ 12 14  2  0

+ 13 15  1  0

+ 14 16  1  0

+ 16 17  1  0

+ 17 18  2  0

+ 17 19  1  0

+  8 10  2  0

+ 15 16  2  0

+  3 20  1  0

+  4 21  1  0

+  7 22  1  0

+  8 23  1  0

+  9 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5875-25-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+   -0.5327    0.7132   -0.3901 C   0  0  0

+   -1.6250   -0.2740   -0.0685 C   0  0  0

+   -0.7020    1.9618    0.4778 C   0  0  0

+    1.2177   -0.1049   -0.0268 Br  0  0  0

+   -1.3103   -1.5009    0.3921 N   0  0  0

+   -2.7872    0.0356   -0.2242 O   0  0  0

+   -1.4249    1.0394    0.0000 H   0  0  0

+    0.2393    2.0894    0.0000 H   0  0  0

+   -0.8296    2.9031    0.0000 H   0  0  0

+   -1.6433    1.8342    0.0000 H   0  0  0

+   -1.9892   -2.1654    0.0000 H   0  0  0

+   -0.3954   -1.7566    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  1  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  5 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102791-32-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+   -0.3479   -0.8819    0.0104 C   0  0  0

+   -1.6461   -0.1861   -0.0073 C   0  0  0

+    0.9039   -0.1057    0.0052 C   0  0  0

+   -0.3066   -2.1970    0.0363 C   0  0  0

+   -1.6924    1.2860   -0.0302 C   0  0  0

+   -2.7645   -0.8796   -0.0022 C   0  0  0

+    2.0637   -0.7273    0.0217 C   0  0  0

+    0.8576    1.3664   -0.0179 C   0  0  0

+   -1.5585   -2.9732    0.0469 C   0  0  0

+    0.9916   -2.8928    0.0551 C   0  0  0

+   -0.4406    2.0623   -0.0361 C   0  0  0

+   -2.8522    1.9077   -0.0449 C   0  0  0

+   -2.7182   -2.3517    0.0205 C   0  0  0

+   -4.0627   -0.1837   -0.0188 C   0  0  0

+    2.1100   -2.1994    0.0453 C   0  0  0

+    3.2153   -0.0132    0.0166 N   0  3  0

+    1.8825    2.0020   -0.0224 O   0  0  0

+   -0.4785    3.2675   -0.0549 O   0  0  0

+   -4.1041    1.1315   -0.0385 C   0  0  0

+    4.0093   -0.1448   -0.8976 O   0  0  0

+    3.4563    0.7601    0.9261 O   0  5  0

+   -1.5251   -4.0331    0.0000 H   0  0  0

+    1.0250   -3.9527    0.0000 H   0  0  0

+   -2.8856    2.9676    0.0000 H   0  0  0

+   -3.6194   -2.9106    0.0000 H   0  0  0

+   -4.9639   -0.7426    0.0000 H   0  0  0

+    3.0446   -2.7005    0.0000 H   0  0  0

+   -5.0387    1.6326    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  2  0

+ 11 18  2  0

+ 12 19  1  0

+ 16 20  2  0

+ 16 21  1  0

+  8 11  1  0

+  9 13  2  0

+ 10 15  2  0

+ 14 19  2  0

+  9 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 19 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+85-68-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 44                          1 V2000

+   -0.1242   -1.7064   -0.2886 C   0  0  0

+   -1.4476   -1.4485    0.1160 C   0  0  0

+    0.6753   -0.6455   -0.9376 C   0  0  0

+    0.4292   -2.9650   -0.0686 C   0  0  0

+   -2.1891   -2.4569    0.7260 C   0  0  0

+   -2.0464   -0.1149   -0.1050 C   0  0  0

+    1.8534   -0.2684   -0.4043 O   0  0  0

+    0.2698   -0.1140   -1.9516 O   0  0  0

+   -0.3202   -3.9520    0.5437 C   0  0  0

+   -1.6249   -3.7020    0.9309 C   0  0  0

+   -3.3481    0.0932    0.1718 O   0  0  0

+   -1.3646    0.7930   -0.5363 O   0  0  0

+    2.6385    0.7735   -1.0417 C   0  0  0

+   -3.9362    1.4029   -0.0452 C   0  0  0

+    3.9014    1.0046   -0.2526 C   0  0  0

+   -5.4151    1.3690    0.3454 C   0  0  0

+    5.1336    0.8178   -0.8502 C   0  0  0

+    3.8275    1.4089    1.0675 C   0  0  0

+   -6.0348    2.7491    0.1167 C   0  0  0

+    6.2923    1.0297   -0.1262 C   0  0  0

+    4.9857    1.6208    1.7912 C   0  0  0

+   -7.5137    2.7152    0.5074 C   0  0  0

+    6.2183    1.4284    1.1951 C   0  0  0

+    1.3932   -3.0789    0.0000 H   0  0  0

+   -3.1545   -2.3559    0.0000 H   0  0  0

+    0.0272   -4.8584    0.0000 H   0  0  0

+   -2.2256   -4.4644    0.0000 H   0  0  0

+    2.7302    1.7398    0.0000 H   0  0  0

+    1.7336    1.1247    0.0000 H   0  0  0

+   -3.0058    1.6795    0.0000 H   0  0  0

+   -4.0870    2.3618    0.0000 H   0  0  0

+   -6.3455    1.0924    0.0000 H   0  0  0

+   -5.2643    0.4101    0.0000 H   0  0  0

+    5.1484   -0.1528    0.0000 H   0  0  0

+    3.0289    1.9606    0.0000 H   0  0  0

+   -5.1044    3.0257    0.0000 H   0  0  0

+   -6.1856    3.7080    0.0000 H   0  0  0

+    7.0917    0.4791    0.0000 H   0  0  0

+    4.9730    2.5914    0.0000 H   0  0  0

+   -7.5359    3.6856    0.0000 H   0  0  0

+   -8.4841    2.6930    0.0000 H   0  0  0

+   -7.4915    1.7448    0.0000 H   0  0  0

+    6.8948    2.1245    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

+  6 12  2  0

+  7 13  1  0

+ 11 14  1  0

+ 13 15  1  0

+ 14 16  1  0

+ 15 17  2  0

+ 15 18  1  0

+ 16 19  1  0

+ 17 20  1  0

+ 18 21  2  0

+ 19 22  1  0

+ 20 23  2  0

+  9 10  1  0

+ 21 23  1  0

+  4 24  1  0

+  5 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 13 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 20 38  1  0

+ 21 39  1  0

+ 22 40  1  0

+ 22 41  1  0

+ 22 42  1  0

+ 23 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+98-15-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.6056    0.3162   -0.0035 C   0  0  0

+   -0.5260   -0.4778   -0.0027 C   0  0  0

+    0.4840    1.6930   -0.0020 C   0  0  0

+    1.9719   -0.3195    0.0001 C   0  0  0

+   -1.7802    0.1058   -0.0003 C   0  0  0

+   -0.7692    2.2770    0.0004 C   0  0  0

+    2.9511    0.6797   -0.0016 F   0  0  0

+    2.1151   -1.1108    1.1449 F   0  0  0

+    2.1180   -1.1175   -1.1396 F   0  0  0

+   -1.9012    1.4842    0.0013 C   0  0  0

+   -3.2017   -0.8907    0.0002 Cl  0  0  0

+   -0.4347   -1.5107    0.0000 H   0  0  0

+    1.3331    2.2882    0.0000 H   0  0  0

+   -0.8598    3.3100    0.0000 H   0  0  0

+   -2.8411    1.9222    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 10  2  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78411-56-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.6861   -0.4074   -0.0016 C   0  0  0

+   -0.7746   -0.3891   -0.0009 C   0  0  0

+    1.3729    0.8095   -0.0009 C   0  0  0

+    1.6104   -1.3948    0.0026 N   0  0  0

+   -1.4399    0.8627    0.0004 C   0  0  0

+   -1.4844   -1.5160   -0.0020 N   0  0  0

+    0.6712    2.0176    0.0008 C   0  0  0

+    2.7197    0.4897   -0.0018 N   0  0  0

+    2.8126   -0.8707   -0.0005 C   0  0  0

+   -0.6853    2.0513    0.0015 C   0  0  0

+   -2.7763    0.8952    0.0010 N   0  0  0

+   -2.7991   -1.4590   -0.0017 C   0  0  0

+    3.8374    1.4368   -0.0015 C   0  0  0

+    3.9919   -1.5868    0.0027 N   0  0  0

+   -3.4562   -0.2302    0.0004 C   0  0  0

+   -4.9627   -0.1907    0.0011 C   0  0  0

+    1.1994    2.9094    0.0000 H   0  0  0

+   -1.1732    2.9657    0.0000 H   0  0  0

+   -3.3510   -2.3363    0.0000 H   0  0  0

+    4.5075    0.6460    0.0000 H   0  0  0

+    4.6282    2.1069    0.0000 H   0  0  0

+    3.1673    2.2276    0.0000 H   0  0  0

+    3.9690   -2.6230    0.0000 H   0  0  0

+    4.9008   -1.0885    0.0000 H   0  0  0

+   -4.9355    0.8454    0.0000 H   0  0  0

+   -5.9988   -0.1635    0.0000 H   0  0  0

+   -4.9899   -1.2268    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 15 16  1  0

+  7 10  2  0

+  8  9  1  0

+ 12 15  2  0

+  7 17  1  0

+ 10 18  1  0

+ 12 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55256-49-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 37                          1 V2000

+    2.0293    0.3450    0.2938 C   0  0  0

+    2.0536   -1.0464    0.2522 C   0  0  0

+    3.4647    0.8247    0.2515 C   0  0  1

+    0.8302    1.0236    0.3558 C   0  0  0

+    0.8597   -1.7580    0.3072 C   0  0  0

+    3.3288   -1.5089    0.1455 O   0  0  0

+    4.2500   -0.4887    0.5604 C   0  0  1

+    3.8573    1.0784   -1.1918 C   0  0  0

+   -0.3690    0.3020    0.3747 C   0  0  0

+    0.8132    2.3795    0.3984 O   0  0  0

+   -0.3661   -1.1023    0.3901 C   0  0  0

+    5.3154   -0.4177   -0.4064 O   0  0  0

+    4.9029    0.3263   -1.4567 C   0  0  0

+   -1.6724    0.9951    0.3669 C   0  0  0

+   -1.4778   -1.8403    0.4856 O   0  0  0

+   -2.8139    0.1192    0.0229 C   0  0  0

+   -1.7966    2.1798    0.6204 O   0  0  0

+   -2.6230   -1.2686    0.0992 C   0  0  0

+   -4.0432    0.6626   -0.3606 C   0  0  0

+   -3.6919   -2.0946   -0.2580 C   0  0  0

+   -5.0846   -0.1839   -0.7057 C   0  0  0

+   -4.2157    2.0080   -0.3942 O   0  0  0

+   -4.8985   -1.5550   -0.6452 C   0  0  0

+    3.0239    1.7416    0.0000 H   0  0  0

+    0.8833   -2.7751    0.0000 H   0  0  0

+    4.6938   -1.4041    0.0000 H   0  0  0

+    3.8827    2.0954    0.0000 H   0  0  0

+    0.8004    3.3968    0.0000 H   0  0  0

+    5.6632    1.0023    0.0000 H   0  0  0

+   -3.5714   -3.1048    0.0000 H   0  0  0

+   -6.0306    0.1903    0.0000 H   0  0  0

+   -4.3451    3.0171    0.0000 H   0  0  0

+   -5.7129   -2.1647    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  5 11  1  0

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+  8 13  2  0

+  9 14  1  0

+ 11 15  1  0

+ 14 16  1  0

+ 14 17  2  0

+ 15 18  1  0

+ 16 19  1  0

+ 18 20  1  0

+ 19 21  2  0

+ 19 22  1  0

+ 20 23  2  0

+  6  7  1  0

+  9 11  2  0

+ 12 13  1  0

+ 16 18  2  0

+ 21 23  1  0

+  3 24  1  0

+  5 25  1  0

+  7 26  1  0

+  8 27  1  0

+ 10 28  1  0

+ 13 29  1  0

+ 20 30  1  0

+ 21 31  1  0

+ 22 32  1  0

+ 23 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+68247-85-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+190196                          1 V2000

+   -5.5172   -1.3703   -0.3867 C   0  0  1

+   -4.3096   -0.5349   -0.8165 C   0  0  2

+   -6.4551   -0.5358    0.2958 O   0  0  0

+   -6.1719   -1.9703   -1.6043 C   0  0  0

+   -4.7711    0.6659   -1.5175 N   0  0  0

+   -3.4371   -1.3494   -1.7364 C   0  0  0

+   -6.1123   -0.5774    1.6825 C   0  0  2

+   -6.5713   -3.2493   -1.7388 C   0  0  0

+   -6.4641   -1.3225   -2.7419 N   0  0  0

+   -4.7868    1.8537   -0.8808 C   0  0  0

+   -2.5667   -2.2420   -1.2244 N   0  0  0

+   -3.5181   -1.2017   -2.9375 O   0  0  0

+   -7.3618   -0.3114    2.5251 C   0  0  1

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+102190  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-09-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+    1.2694    0.0763   -0.2480 C   0  0  0

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13177-25-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

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+ 16 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3375-84-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -0.1081   -0.3942   -0.2936 N   0  0  0

+   -1.0809   -1.3825    0.1968 C   0  0  0

+   -0.6442    0.8296   -0.1915 C   0  0  0

+    1.2310   -0.6978   -0.8044 C   0  0  0

+   -2.2949   -0.5285    0.6103 C   0  0  0

+   -1.8833    0.8371    0.3127 O   0  0  0

+   -0.0584    1.8402   -0.5260 O   0  0  0

+    2.2553   -0.5332    0.3202 C   0  0  0

+   -3.4987   -0.8990   -0.2583 C   0  0  0

+    3.6232   -1.0217   -0.1604 C   0  0  0

+    2.3434    0.8453    0.6862 O   0  0  0

+   -1.7187   -2.1911    0.0000 H   0  0  0

+   -0.3085   -2.0636    0.0000 H   0  0  0

+    0.6334   -1.5365    0.0000 H   0  0  0

+    1.7741   -1.5728    0.0000 H   0  0  0

+   -2.4562   -1.5456    0.0000 H   0  0  0

+    2.1609   -1.5587    0.0000 H   0  0  0

+   -3.8016    0.0853    0.0000 H   0  0  0

+   -4.4830   -1.2019    0.0000 H   0  0  0

+   -3.1958   -1.8833    0.0000 H   0  0  0

+    3.2769   -1.9915    0.0000 H   0  0  0

+    4.5930   -1.3680    0.0000 H   0  0  0

+    3.9695   -0.0519    0.0000 H   0  0  0

+    2.4091    1.8730    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  8 10  1  0

+  8 11  1  0

+  5  6  1  0

+  2 12  1  0

+  2 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  8 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6850-22-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.8929    0.5155   -0.0041 C   0  0  0

+   -1.2436   -0.9134   -0.0023 C   0  0  0

+    0.4720    0.8753   -0.0029 C   0  0  0

+   -2.0301    1.1868   -0.0013 N   0  0  0

+   -0.2041   -1.8679    0.0000 C   0  0  0

+   -2.6246   -0.9767   -0.0035 C   0  0  0

+    1.4204   -0.0944   -0.0002 C   0  0  0

+   -3.0945    0.2780    0.0021 N   0  0  0

+    1.0868   -1.4508    0.0006 C   0  0  0

+    2.8483    0.2954    0.0010 N   0  3  0

+   -4.5129    0.6446    0.0062 C   0  0  0

+    3.7136   -0.5617    0.0034 O   0  0  0

+    3.1579    1.4734   -0.0004 O   0  5  0

+    0.7494    1.8799    0.0000 H   0  0  0

+   -0.4266   -2.8861    0.0000 H   0  0  0

+   -3.1987   -1.8466    0.0000 H   0  0  0

+    1.8496   -2.1610    0.0000 H   0  0  0

+   -4.2521    1.6537    0.0000 H   0  0  0

+   -5.5220    0.9054    0.0000 H   0  0  0

+   -4.7737   -0.3645    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

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+  8 11  1  0

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+ 10 13  1  0

+  6  8  1  0

+  7  9  1  0

+  3 14  1  0

+  5 15  1  0

+  6 16  1  0

+  9 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+555-84-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.7608   -0.0357   -0.0011 C   0  0  0

+   -1.9202    0.6626    0.0000 O   0  0  0

+    0.5159    0.4886    0.0006 C   0  0  0

+   -1.1251   -1.4666    0.0022 C   0  0  0

+   -2.9511   -0.1868   -0.0015 C   0  0  0

+    1.5758   -0.3297   -0.0008 N   0  0  0

+   -2.4877   -1.5049    0.0049 C   0  0  0

+   -4.3823    0.2120   -0.0009 N   0  3  0

+    2.7690    0.1603    0.0008 N   0  0  0

+   -5.2521   -0.6406   -0.0024 O   0  0  0

+   -4.7351    1.5833    0.0012 O   0  5  0

+    3.9017   -0.5547   -0.0003 C   0  0  0

+    3.1019    1.5927   -0.0024 C   0  0  0

+    5.0145    0.1909    0.0018 N   0  0  0

+    3.9182   -1.7693   -0.0026 O   0  0  0

+    4.6428    1.6136    0.0013 C   0  0  0

+    0.6524    1.5018    0.0000 H   0  0  0

+   -0.4864   -2.2649    0.0000 H   0  0  0

+   -3.0669   -2.3473    0.0000 H   0  0  0

+    3.1704    2.6128    0.0000 H   0  0  0

+    2.0907    1.7432    0.0000 H   0  0  0

+    5.9704   -0.1716    0.0000 H   0  0  0

+    5.6496    1.7915    0.0000 H   0  0  0

+    4.5466    2.6314    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  8 10  2  0

+  8 11  1  0

+  9 12  1  0

+  9 13  1  0

+ 12 14  1  0

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+ 13 16  1  0

+  5  7  2  0

+ 14 16  1  0

+  3 17  1  0

+  4 18  1  0

+  7 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 16 23  1  0

+ 16 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88-44-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    1.5857   -0.2840   -0.0007 S   0  0  0

+   -0.1458    0.0423    0.0014 C   0  0  0

+    1.7640   -1.7954    0.0181 O   0  0  0

+    2.0578    0.1447   -1.2706 O   0  0  0

+    2.0670    0.1772    1.2543 O   0  0  0

+   -0.6064    1.3526   -0.0009 C   0  0  0

+   -1.0467   -1.0048   -0.0003 C   0  0  0

+   -1.9725    1.6054    0.0003 C   0  0  0

+    0.3018    2.4138   -0.0040 N   0  0  0

+   -2.4056   -0.7496    0.0009 C   0  0  0

+   -2.8676    0.5540    0.0038 C   0  0  0

+   -3.3855   -1.8946   -0.0011 C   0  0  0

+    1.8858   -2.8277    0.0000 H   0  0  0

+   -0.7027   -1.9857    0.0000 H   0  0  0

+   -2.3204    2.5849    0.0000 H   0  0  0

+    1.3237    2.2233    0.0000 H   0  0  0

+   -0.0442    3.3940    0.0000 H   0  0  0

+   -3.8898    0.7425    0.0000 H   0  0  0

+   -4.1753   -1.2187    0.0000 H   0  0  0

+   -4.0614   -2.6844    0.0000 H   0  0  0

+   -2.5957   -2.5705    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  2  0

+  2  7  1  0

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+  3 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+  9 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5343-65-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    0.5626   -1.2783    0.1051 N   0  0  0

+   -0.5417   -0.5063    0.0745 C   0  0  0

+    1.8303   -0.6883    0.0550 C   0  0  0

+   -1.9044   -1.1435   -0.0149 C   0  0  0

+   -0.4387    0.7014    0.1188 O   0  0  0

+    2.9640   -1.4832   -0.0495 C   0  0  0

+    1.9571    0.6939    0.1038 C   0  0  0

+   -3.2829    0.2580   -0.0390 Br  0  0  0

+    4.2141   -0.8977   -0.0993 C   0  0  0

+    3.2097    1.2731    0.0536 C   0  0  0

+    4.3372    0.4784   -0.0452 C   0  0  0

+    5.7026    1.1138   -0.0993 C   0  0  0

+    0.4722   -2.3117    0.0000 H   0  0  0

+   -2.7214   -1.7827    0.0000 H   0  0  0

+   -1.3616   -2.0275    0.0000 H   0  0  0

+    2.8741   -2.5166    0.0000 H   0  0  0

+    1.1096    1.2920    0.0000 H   0  0  0

+    5.0637   -1.4928    0.0000 H   0  0  0

+    3.3034    2.3062    0.0000 H   0  0  0

+    6.1403    0.1733    0.0000 H   0  0  0

+    6.6431    1.5515    0.0000 H   0  0  0

+    5.2649    2.0543    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  2  2  0

+  6  3  2  0

+  7  3  1  0

+  8  4  1  0

+  9  6  1  0

+ 10  7  2  0

+ 11  9  2  0

+ 12 11  1  0

+ 10 11  1  0

+  1 13  1  0

+  4 14  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+86853-97-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+    0.7411    0.4983   -0.0030 C   0  0  0

+   -0.7410    0.4983   -0.0010 C   0  0  0

+    1.1937    1.8185   -0.0019 C   0  0  0

+    1.6823   -0.5526   -0.0003 C   0  0  0

+   -1.1935    1.8185    0.0013 C   0  0  0

+   -1.6823   -0.5525   -0.0016 C   0  0  0

+    0.0001    2.7028    0.0009 C   0  0  0

+    2.5645    2.0984   -0.0033 C   0  0  0

+    3.0687   -0.2475   -0.0033 C   0  0  0

+    1.2706   -1.8958    0.0057 C   0  0  0

+   -2.5643    2.0985    0.0039 C   0  0  0

+   -3.0687   -0.2473    0.0003 C   0  0  0

+   -1.2708   -1.8958   -0.0044 C   0  0  0

+    0.0001    3.9165    0.0030 O   0  0  0

+    3.4860    1.0931   -0.0058 C   0  0  0

+    4.0026   -1.2990   -0.0007 C   0  0  0

+    2.2039   -2.8863    0.0085 C   0  0  0

+   -3.4859    1.0933    0.0041 C   0  0  0

+   -4.0026   -1.2987   -0.0002 C   0  0  0

+   -2.2042   -2.8862   -0.0052 C   0  0  0

+    3.5662   -2.5879    0.0047 C   0  0  0

+   -3.5665   -2.5877   -0.0026 C   0  0  0

+    2.8889    3.0983    0.0000 H   0  0  0

+    0.2469   -2.1346    0.0000 H   0  0  0

+   -2.8886    3.0984    0.0000 H   0  0  0

+   -0.2471   -2.1347    0.0000 H   0  0  0

+    4.5118    1.3226    0.0000 H   0  0  0

+    5.0328   -1.0903    0.0000 H   0  0  0

+    1.8935   -3.8906    0.0000 H   0  0  0

+   -4.5117    1.3229    0.0000 H   0  0  0

+   -5.0328   -1.0898    0.0000 H   0  0  0

+   -1.8939   -3.8905    0.0000 H   0  0  0

+    4.2672   -3.3712    0.0000 H   0  0  0

+   -4.2676   -3.3709    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

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+  5  7  1  0

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+ 15 27  1  0

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+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+84-88-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -0.4928   -0.4405    0.0055 C   0  0  0

+   -1.8352    0.0119    0.0014 C   0  0  0

+    0.5554    0.4944    0.0027 C   0  0  0

+   -0.2396   -1.8249    0.0064 C   0  0  0

+   -2.0903    1.3995   -0.0049 C   0  0  0

+   -2.8355   -0.8732    0.0032 N   0  0  0

+    0.2721    1.8263   -0.0039 C   0  0  0

+    2.2299   -0.0539    0.0083 S   0  0  0

+   -1.3086   -2.6756    0.0033 C   0  0  0

+   -1.0449    2.2783   -0.0070 C   0  0  0

+   -3.3687    1.8589   -0.0094 O   0  0  0

+   -2.6040   -2.1636    0.0086 C   0  0  0

+    3.1115    1.1746   -0.1647 O   0  0  0

+    2.4776   -0.5244    1.3261 O   0  0  0

+    2.3908   -0.8152   -1.1807 O   0  0  0

+    0.7290   -2.1882    0.0000 H   0  0  0

+    1.0465    2.5122    0.0000 H   0  0  0

+   -1.1562   -3.6988    0.0000 H   0  0  0

+   -1.2344    3.2953    0.0000 H   0  0  0

+   -4.3422    2.2087    0.0000 H   0  0  0

+   -3.4045   -2.8188    0.0000 H   0  0  0

+    3.7146    2.0151    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

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+  8 13  1  0

+  8 14  2  0

+  8 15  2  0

+  7 10  1  0

+  9 12  2  0

+  4 16  1  0

+  7 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+51-17-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 16                          1 V2000

+    0.2164    0.7112   -0.0025 C   0  0  0

+    0.2266   -0.6938   -0.0004 C   0  0  0

+    1.5404    1.1019   -0.0014 N   0  0  0

+   -0.9930    1.3931    0.0000 C   0  0  0

+    1.5285   -1.0797    0.0018 N   0  0  0

+   -0.9850   -1.3901   -0.0006 C   0  0  0

+    2.2961   -0.0292    0.0013 C   0  0  0

+   -2.1759    0.6853    0.0044 C   0  0  0

+   -2.1652   -0.7024   -0.0027 C   0  0  0

+    1.8927    2.0747    0.0000 H   0  0  0

+   -1.0064    2.4276    0.0000 H   0  0  0

+   -0.9881   -2.4247    0.0000 H   0  0  0

+    3.3305   -0.0509    0.0000 H   0  0  0

+   -3.0779    1.1921    0.0000 H   0  0  0

+   -3.0602   -1.2214    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  6  9  2  0

+  5  7  2  0

+  8  9  1  0

+  3 10  1  0

+  4 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106-30-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+    1.5977   -0.1301   -0.0009 C   0  0  0

+    0.3431    0.7047    0.0008 C   0  0  0

+    2.8004    0.4660    0.0001 O   0  0  0

+    1.5211   -1.3359    0.0018 O   0  0  0

+   -0.8806   -0.2138   -0.0009 C   0  0  0

+    4.0093   -0.3383   -0.0015 C   0  0  0

+   -2.1544    0.6338    0.0008 C   0  0  0

+    5.2329    0.5801    0.0001 C   0  0  0

+   -3.3780   -0.2847   -0.0009 C   0  0  0

+   -4.6518    0.5628    0.0009 C   0  0  0

+   -5.8755   -0.3557   -0.0008 C   0  0  0

+    1.0827    1.5820    0.0000 H   0  0  0

+   -0.4450    1.5387    0.0000 H   0  0  0

+   -1.6202   -1.0911    0.0000 H   0  0  0

+   -0.0925   -1.0478    0.0000 H   0  0  0

+    3.2698   -1.2157    0.0000 H   0  0  0

+    4.7974   -1.1723    0.0000 H   0  0  0

+   -1.4149    1.5111    0.0000 H   0  0  0

+   -2.9426    1.4678    0.0000 H   0  0  0

+    5.9217   -0.3376    0.0000 H   0  0  0

+    6.1506    1.2689    0.0000 H   0  0  0

+    4.5441    1.4978    0.0000 H   0  0  0

+   -4.1175   -1.1621    0.0000 H   0  0  0

+   -2.5898   -1.1186    0.0000 H   0  0  0

+   -3.9123    1.4402    0.0000 H   0  0  0

+   -5.4399    1.3968    0.0000 H   0  0  0

+   -6.5643    0.5620    0.0000 H   0  0  0

+   -6.7932   -1.0445    0.0000 H   0  0  0

+   -5.1867   -1.2734    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  9 10  1  0

+ 10 11  1  0

+  2 12  1  0

+  2 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

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+  8 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+529-49-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.0541    0.8928    0.2272 C   0  0  0

+   -1.0418   -0.5081    0.1297 C   0  0  0

+    0.0291    1.6254    0.5030 O   0  0  0

+   -2.2707    1.5507    0.0440 C   0  0  0

+    0.2561   -1.2002    0.2511 C   0  0  0

+   -2.2206   -1.2311   -0.0897 C   0  0  0

+    1.2212    1.0759    0.2465 C   0  0  0

+   -3.4303    0.8356   -0.1965 C   0  0  0

+    1.4297   -0.3041    0.1228 C   0  0  0

+    0.3540   -2.3991    0.4404 O   0  0  0

+   -3.4144   -0.5536   -0.2572 C   0  0  0

+   -2.1917   -2.5867   -0.1382 O   0  0  0

+    2.3252    1.9222    0.0995 C   0  0  0

+   -4.6003    1.4994   -0.3758 O   0  0  0

+    2.6987   -0.8249   -0.1163 C   0  0  0

+    3.5763    1.4061   -0.1436 C   0  0  0

+    3.7750    0.0333   -0.2488 C   0  0  0

+    5.0199   -0.4618   -0.4809 O   0  0  0

+   -2.3000    2.5812    0.0000 H   0  0  0

+   -4.3023   -1.0775    0.0000 H   0  0  0

+   -2.1697   -3.6174    0.0000 H   0  0  0

+    2.1901    2.9443    0.0000 H   0  0  0

+   -5.4970    2.0081    0.0000 H   0  0  0

+    2.8444   -1.8455    0.0000 H   0  0  0

+    4.3897    2.0395    0.0000 H   0  0  0

+    5.9779   -0.8428    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+  5  9  1  0

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+  7  9  2  0

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+  4 19  1  0

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+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 18 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64091-91-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+    2.4511    0.1961    0.0046 C   0  0  0

+    1.0240    0.5456    0.0869 C   0  0  0

+    3.4336    1.1968    0.0294 C   0  0  0

+    2.8519   -1.1400   -0.0938 C   0  0  0

+   -0.0206   -0.5403    0.0592 C   0  0  0

+    0.6885    1.7074    0.1770 O   0  0  0

+    4.7604    0.8142   -0.0510 C   0  0  0

+    4.1287   -1.4512   -0.1673 N   0  0  0

+   -1.4121    0.0880    0.1582 C   0  0  0

+    5.0734   -0.5297   -0.1521 C   0  0  0

+   -2.4726   -1.0145    0.1301 C   0  0  0

+   -3.8050   -0.4129    0.2249 N   0  0  0

+   -4.4380   -0.0750   -0.8471 N   0  0  0

+   -4.4186   -0.1951    1.5373 C   0  0  0

+   -5.5457    0.4251   -0.7683 O   0  0  0

+    3.1704    2.1985    0.0000 H   0  0  0

+    2.1390   -1.8912    0.0000 H   0  0  0

+   -0.5514   -1.4296    0.0000 H   0  0  0

+    0.8026   -1.1687    0.0000 H   0  0  0

+    5.5115    1.5273    0.0000 H   0  0  0

+   -0.8813    0.9773    0.0000 H   0  0  0

+   -2.2353    0.7164    0.0000 H   0  0  0

+    6.0674   -0.8204    0.0000 H   0  0  0

+   -3.0033   -1.9038    0.0000 H   0  0  0

+   -1.6494   -1.6429    0.0000 H   0  0  0

+   -4.0722    0.7809    0.0000 H   0  0  0

+   -5.3946    0.1513    0.0000 H   0  0  0

+   -4.7650   -1.1711    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  2  6  2  0

+  3  7  1  0

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+  5  9  1  0

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+ 10 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+66-71-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+    0.7340   -0.3514   -0.0015 C   0  0  0

+   -0.7340   -0.3514   -0.0010 C   0  0  0

+    1.4083    0.8894   -0.0006 C   0  0  0

+    1.4242   -1.4877    0.0027 N   0  0  0

+   -1.4083    0.8895    0.0004 C   0  0  0

+   -1.4242   -1.4877   -0.0014 N   0  0  0

+    0.6745    2.0971    0.0012 C   0  0  0

+    2.8132    0.8962   -0.0011 C   0  0  0

+    2.7381   -1.4899    0.0027 C   0  0  0

+   -0.6745    2.0971    0.0008 C   0  0  0

+   -2.8132    0.8963    0.0009 C   0  0  0

+   -2.7381   -1.4899   -0.0005 C   0  0  0

+    3.4666   -0.3061   -0.0025 C   0  0  0

+   -3.4666   -0.3061    0.0000 C   0  0  0

+    1.1856    3.0057    0.0000 H   0  0  0

+    3.3439    1.7935    0.0000 H   0  0  0

+    3.2459   -2.4004    0.0000 H   0  0  0

+   -1.1856    3.0057    0.0000 H   0  0  0

+   -3.3439    1.7936    0.0000 H   0  0  0

+   -3.2459   -2.4004    0.0000 H   0  0  0

+    4.5087   -0.3342    0.0000 H   0  0  0

+   -4.5087   -0.3342    0.0000 H   0  0  0

+  1  2  1  0

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+  9 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+32828-84-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -2.3591    0.7346    0.0469 C   0  0  0

+   -3.1800   -0.2448    0.6311 C   0  0  0

+   -1.0879    0.4161   -0.4602 C   0  0  0

+   -2.8253    2.0705   -0.0378 C   0  0  0

+   -2.7065   -1.6723    0.7262 C   0  0  0

+   -4.4052    0.1008    1.1115 C   0  0  0

+   -0.5744   -0.9986   -0.3844 C   0  0  0

+   -0.3214    1.3909   -1.0201 C   0  0  0

+   -4.0985    2.3889    0.4650 C   0  0  0

+   -2.0056    3.0503   -0.6233 C   0  0  0

+   -1.7564   -1.9703   -0.4364 C   0  0  0

+   -4.8612    1.4157    1.0335 C   0  0  0

+   -0.7780    2.7055   -1.0989 C   0  0  0

+   -1.2620   -3.3490   -0.3237 N   0  0  0

+   -0.3611   -3.5689   -1.4630 C   0  0  0

+   -0.4320   -3.4022    0.8872 C   0  0  0

+   11.2561    0.5050    0.3389 Cl  0  0  0

+   -3.6711   -1.7810    0.0000 H   0  0  0

+   -2.7994   -2.6385    0.0000 H   0  0  0

+   -5.0711   -0.6055    0.0000 H   0  0  0

+   -0.0467   -1.8133    0.0000 H   0  0  0

+    0.2947   -0.5664    0.0000 H   0  0  0

+    0.6359    1.2305    0.0000 H   0  0  0

+   -4.4135    3.3070    0.0000 H   0  0  0

+   -2.2926    3.9776    0.0000 H   0  0  0

+   -2.4288   -2.6704    0.0000 H   0  0  0

+   -5.8186    1.5756    0.0000 H   0  0  0

+   -0.1127    3.4123    0.0000 H   0  0  0

+   -0.5913   -4.5119    0.0000 H   0  0  0

+    0.5819   -3.7991    0.0000 H   0  0  0

+   -0.1309   -2.6259    0.0000 H   0  0  0

+   -0.4941   -4.3709    0.0000 H   0  0  0

+    0.5367   -3.4643    0.0000 H   0  0  0

+   -0.3699   -2.4335    0.0000 H   0  0  0

+   12.2268    0.5050    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

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+  7 11  1  0

+  9 12  2  0

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+  5 18  1  0

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+ 15 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3351-30-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+    0.5679    0.6909    0.0018 C   0  0  0

+   -0.3194   -0.4021    0.0008 C   0  0  0

+    2.0069    0.4226    0.0012 C   0  0  0

+    0.0713    2.0063   -0.0023 C   0  0  0

+   -1.7588   -0.1334    0.0009 C   0  0  0

+    0.1772   -1.7169   -0.0007 C   0  0  0

+    2.4495   -0.9209   -0.0002 C   0  0  0

+    2.9432    1.4603    0.0023 C   0  0  0

+   -1.2574    2.2597   -0.0077 C   0  0  0

+   -2.2011    1.2102    0.0022 C   0  0  0

+   -2.6952   -1.1706    0.0002 C   0  0  0

+    1.5063   -1.9702   -0.0016 C   0  0  0

+    3.8277   -1.1866   -0.0011 C   0  0  0

+    4.2762    1.1676    0.0020 C   0  0  0

+   -3.5787    1.4764    0.0022 C   0  0  0

+   -4.0284   -0.8774    0.0007 C   0  0  0

+   -2.2355   -2.6057   -0.0016 C   0  0  0

+    4.7154   -0.1523   -0.0004 C   0  0  0

+   -4.4671    0.4422    0.0010 C   0  0  0

+    0.7486    2.8119    0.0000 H   0  0  0

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+    2.6218    2.4625    0.0000 H   0  0  0

+   -1.5935    3.2571    0.0000 H   0  0  0

+    1.8425   -2.9676    0.0000 H   0  0  0

+    4.1743   -2.1804    0.0000 H   0  0  0

+    4.9803    1.9499    0.0000 H   0  0  0

+   -3.9248    2.4704    0.0000 H   0  0  0

+   -4.7328   -1.6595    0.0000 H   0  0  0

+   -3.2378   -2.9268    0.0000 H   0  0  0

+   -1.9144   -3.6080    0.0000 H   0  0  0

+   -1.2332   -2.2846    0.0000 H   0  0  0

+    5.7482   -0.3552    0.0000 H   0  0  0

+   -5.4998    0.6455    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  2  5  1  0

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+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+759-73-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    0.2941    0.2139    0.2843 N   0  0  0

+   -0.5859   -0.7745    0.0291 C   0  0  0

+    1.6291   -0.1077    0.7949 C   0  0  0

+   -0.0372    1.4427    0.0739 N   0  0  0

+   -1.6164   -0.9929    0.8698 N   0  0  0

+   -0.4503   -1.4685   -0.9587 O   0  0  0

+    2.6119   -0.2061   -0.3736 C   0  0  0

+   -1.1029    1.7042   -0.4547 O   0  0  0

+    1.0899   -0.7294    0.0000 H   0  0  0

+    1.9330   -0.8725    0.0000 H   0  0  0

+   -2.1667   -0.3810    0.0000 H   0  0  0

+   -1.8712   -1.7755    0.0000 H   0  0  0

+    2.5299   -1.0250    0.0000 H   0  0  0

+    3.4308   -0.2881    0.0000 H   0  0  0

+    2.6939    0.6128    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  2  6  2  0

+  3  7  1  0

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+  3 10  1  0

+  5 11  1  0

+  5 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17309-86-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 37                          1 V2000

+   -4.0747    0.7575   -0.0019 C   0  0  0

+   -4.5117   -0.5824   -0.0018 C   0  0  0

+   -2.7075    1.0423   -0.0013 C   0  0  0

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+   -3.5752   -1.6166   -0.0016 C   0  0  0

+   -5.8808   -0.5495   -0.0020 N   0  0  0

+   -1.7922   -0.0047   -0.0007 C   0  0  0

+   -6.3077    0.7821    0.0060 N   0  0  0

+   -2.2429   -1.3348   -0.0015 C   0  0  0

+   -0.4519    0.2612   -0.0001 N   0  0  0

+    0.3982   -0.7091    0.0005 N   0  0  0

+    1.7370   -0.4435    0.0010 C   0  0  0

+    2.6603   -1.4942    0.0017 C   0  0  0

+    2.1893    0.8805   -0.0048 C   0  0  0

+    4.0099   -1.2222    0.0018 C   0  0  0

+    3.5401    1.1443   -0.0047 C   0  0  0

+    4.4559    0.0959    0.0012 C   0  0  0

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+    6.7875   -0.7349    0.0020 C   0  0  0

+   -2.3755    2.0325    0.0000 H   0  0  0

+   -5.3122    2.6257    0.0000 H   0  0  0

+   -3.8970   -2.6101    0.0000 H   0  0  0

+   -6.5064   -1.3857    0.0000 H   0  0  0

+   -1.5494   -2.1156    0.0000 H   0  0  0

+    2.3264   -2.4837    0.0000 H   0  0  0

+    1.5029    1.6675    0.0000 H   0  0  0

+    4.6999   -2.0062    0.0000 H   0  0  0

+    3.8785    2.1323    0.0000 H   0  0  0

+    7.2824    1.4178    0.0000 H   0  0  0

+    6.6299    2.7427    0.0000 H   0  0  0

+    5.3050    2.0902    0.0000 H   0  0  0

+    6.0020   -1.4231    0.0000 H   0  0  0

+    7.4757   -1.5204    0.0000 H   0  0  0

+    7.5730   -0.0467    0.0000 H   0  0  0

+  1  2  2  0

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+  6  8  1  0

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+ 16 17  1  0

+  3 21  1  0

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+ 15 28  1  0

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+ 19 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+32588-76-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+   -3.9589    0.7053   -0.2784 C   0  0  0

+   -3.9589   -0.7053   -0.2793 C   0  0  0

+   -2.5475    1.1093   -0.4391 C   0  0  0

+   -5.1533    1.3950   -0.1368 C   0  0  0

+   -2.5475   -1.1091   -0.4404 C   0  0  0

+   -5.1540   -1.3952   -0.1441 C   0  0  0

+   -1.7913    0.0002   -0.5259 N   0  0  0

+   -2.1380    2.2519   -0.4851 O   0  0  0

+   -6.3422    0.6914    0.0033 C   0  0  0

+   -5.1631    3.2860   -0.1339 Br  0  0  0

+   -2.1379   -2.2517   -0.4874 O   0  0  0

+   -6.3435   -0.6918   -0.0088 C   0  0  0

+   -5.1637   -3.2862   -0.1435 Br  0  0  0

+   -0.3358    0.0003   -0.6923 C   0  0  0

+   -7.9722    1.6305    0.1965 Br  0  0  0

+   -7.9744   -1.6311    0.1750 Br  0  0  0

+    0.3347   -0.0002    0.6830 C   0  0  0

+    1.7902   -0.0001    0.5166 N   0  0  0

+    2.5464    1.1092    0.4306 C   0  0  0

+    2.5471   -1.1093    0.4355 C   0  0  0

+    3.9579    0.7053    0.2700 C   0  0  0

+    2.1367    2.2517    0.4766 O   0  0  0

+    3.9583   -0.7052    0.2732 C   0  0  0

+    2.1383   -2.2519    0.4879 O   0  0  0

+    5.1529    1.3952    0.1345 C   0  0  0

+    5.1537   -1.3950    0.1403 C   0  0  0

+    6.3425    0.6918   -0.0004 C   0  0  0

+    5.1626    3.2862    0.1328 Br  0  0  0

+    6.3428   -0.6914    0.0019 C   0  0  0

+    5.1647   -3.2859    0.1483 Br  0  0  0

+    7.9732    1.6311   -0.1860 Br  0  0  0

+    7.9742   -1.6305   -0.1788 Br  0  0  0

+    0.1833    0.8985    0.0000 H   0  0  0

+   -0.8543    0.8988    0.0000 H   0  0  0

+   -0.1844   -0.8984    0.0000 H   0  0  0

+    0.8532   -0.8987    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  6 12  2  0

+  6 13  1  0

+  7 14  1  0

+  9 15  1  0

+ 12 16  1  0

+ 14 17  1  0

+ 17 18  1  0

+ 18 19  1  0

+ 18 20  1  0

+ 19 21  1  0

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+ 20 23  1  0

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+ 21 25  1  0

+ 23 26  1  0

+ 25 27  2  0

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+ 26 30  1  0

+ 27 31  1  0

+ 29 32  1  0

+  5  7  1  0

+  9 12  1  0

+ 21 23  2  0

+ 27 29  1  0

+ 14 33  1  0

+ 14 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2719-05-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 40                          1 V2000

+   -0.0035   -2.0575   -0.1836 C   0  0  0

+   -1.2242   -1.1740   -0.2005 C   0  0  0

+    1.2269   -1.2104    0.0153 C   0  0  0

+   -1.6767   -0.6454   -1.3952 C   0  0  0

+   -1.8929   -0.8984    0.9784 C   0  0  0

+    1.6838   -0.9469    1.2933 C   0  0  0

+    1.8999   -0.7029   -1.0812 C   0  0  0

+   -2.7956    0.1644   -1.4141 C   0  0  0

+   -3.0121   -0.0896    0.9663 C   0  0  0

+    2.8116   -0.1711    1.4790 C   0  0  0

+    3.0280    0.0733   -0.9024 C   0  0  0

+   -3.4661    0.4473   -0.2315 C   0  0  0

+    3.4865    0.3442    0.3804 C   0  0  0

+   -4.5998    1.2673   -0.2473 N   0  0  0

+    4.6292    1.1304    0.5650 N   0  0  0

+   -5.7987    0.7664    0.1108 C   0  0  0

+    5.7838    0.7945   -0.0437 C   0  0  0

+   -7.0358    1.6196   -0.0016 C   0  0  0

+   -5.8820   -0.3711    0.5235 O   0  0  0

+    6.9761    1.7121    0.0432 C   0  0  0

+    5.8633   -0.2463   -0.6613 O   0  0  0

+   -0.6363   -2.7501    0.0000 H   0  0  0

+    0.6128   -2.7648    0.0000 H   0  0  0

+   -1.0409    0.0445    0.0000 H   0  0  0

+   -2.3495   -1.7179    0.0000 H   0  0  0

+    2.1844   -1.7404    0.0000 H   0  0  0

+    1.3514    0.0583    0.0000 H   0  0  0

+   -2.3353    0.9819    0.0000 H   0  0  0

+   -3.6498   -0.7778    0.0000 H   0  0  0

+    3.3623   -0.9306    0.0000 H   0  0  0

+    2.5232    0.8641    0.0000 H   0  0  0

+   -4.4919    2.1993    0.0000 H   0  0  0

+    4.4799    2.0566    0.0000 H   0  0  0

+   -6.5032    2.3919    0.0000 H   0  0  0

+   -7.8081    2.1522    0.0000 H   0  0  0

+   -7.5684    0.8473    0.0000 H   0  0  0

+    7.5483    0.9686    0.0000 H   0  0  0

+    7.7196    2.2843    0.0000 H   0  0  0

+    6.4039    2.4556    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  2  0

+  5  2  1  0

+  6  3  2  0

+  7  3  1  0

+  8  4  1  0

+  9  5  2  0

+ 10  6  1  0

+ 11  7  2  0

+ 12  8  2  0

+ 13 10  2  0

+ 14 12  1  0

+ 15 13  1  0

+ 16 14  1  0

+ 17 15  1  0

+ 18 16  1  0

+ 19 16  2  0

+ 20 17  1  0

+ 21 17  2  0

+  9 12  1  0

+ 11 13  1  0

+  1 22  1  0

+  1 23  1  0

+  4 24  1  0

+  5 25  1  0

+  6 26  1  0

+  7 27  1  0

+  8 28  1  0

+  9 29  1  0

+ 10 30  1  0

+ 11 31  1  0

+ 14 32  1  0

+ 15 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+ 20 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+620-22-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.7810    0.0781    0.0032 C   0  0  0

+    0.2025   -0.9128    0.0024 C   0  0  0

+   -0.4074    1.4237    0.0014 C   0  0  0

+   -2.1665   -0.2837    0.0000 C   0  0  0

+    1.5356   -0.5572   -0.0002 C   0  0  0

+    0.9290    1.7651   -0.0013 C   0  0  0

+   -3.2656   -0.5707   -0.0026 N   0  0  0

+    1.8986    0.7778   -0.0016 C   0  0  0

+    2.5986   -1.6253   -0.0010 C   0  0  0

+   -0.0686   -1.9146    0.0000 H   0  0  0

+   -1.1336    2.1651    0.0000 H   0  0  0

+    1.2080    2.7647    0.0000 H   0  0  0

+    2.9028    1.0400    0.0000 H   0  0  0

+    1.8630   -2.3574    0.0000 H   0  0  0

+    3.3307   -2.3609    0.0000 H   0  0  0

+    3.3342   -0.8932    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  3  0

+  5  8  2  0

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+  6  8  1  0

+  2 10  1  0

+  3 11  1  0

+  6 12  1  0

+  8 13  1  0

+  9 14  1  0

+  9 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+530-50-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    1.2093   -0.3544   -0.0029 C   0  0  0

+   -0.0001   -1.0538   -0.0087 N   0  0  0

+    1.8135   -0.0186    1.2020 C   0  0  0

+    1.8135    0.0019   -1.2024 C   0  0  0

+   -1.2105   -0.3562   -0.0029 C   0  0  0

+    0.0009   -2.4198   -0.0201 N   0  0  0

+    3.0091    0.6729    1.2041 C   0  0  0

+    3.0087    0.6932   -1.1929 C   0  0  0

+   -1.8121   -0.0159    1.2021 C   0  0  0

+   -1.8125    0.0039   -1.2023 C   0  0  0

+    3.6046    1.0309    0.0087 C   0  0  0

+   -3.0085    0.6742    1.2042 C   0  0  0

+   -3.0086    0.6938   -1.1928 C   0  0  0

+   -3.6074    1.0264    0.0087 C   0  0  0

+    2.0730   -0.4763    0.0000 H   0  0  0

+    1.5482    0.4562    0.0000 H   0  0  0

+   -0.4545   -2.6832    0.0000 H   0  0  0

+    0.4567   -2.6825    0.0000 H   0  0  0

+    3.2763    0.2197    0.0000 H   0  0  0

+    2.7473    1.1498    0.0000 H   0  0  0

+   -2.0731   -0.4727    0.0000 H   0  0  0

+   -1.5460    0.4575    0.0000 H   0  0  0

+    4.0589    1.2962    0.0000 H   0  0  0

+   -3.2733    0.2196    0.0000 H   0  0  0

+   -2.7494    1.1516    0.0000 H   0  0  0

+   -4.0641    1.2875    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

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+ 12 14  2  0

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+  3 15  1  0

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+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1030-27-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+    2.3379    1.0138   -0.0039 C   0  0  0

+    1.0208    0.4918   -0.0036 C   0  0  0

+    2.5154    2.2184   -0.0005 O   0  0  0

+    3.4975    0.0952   -0.0020 C   0  0  0

+   -0.0401    1.3322    0.0003 C   0  0  0

+    4.7964    0.6062   -0.0022 C   0  0  0

+    3.2975   -1.2865    0.0058 C   0  0  0

+   -1.4047    0.7914    0.0006 C   0  0  0

+    5.8735   -0.2560   -0.0005 C   0  0  0

+    4.3830   -2.1374    0.0074 C   0  0  0

+   -2.5044    1.6594    0.0046 C   0  0  0

+   -1.6114   -0.5946   -0.0091 C   0  0  0

+    5.6683   -1.6242    0.0014 C   0  0  0

+   -3.7726    1.1517    0.0049 C   0  0  0

+   -2.8828   -1.0932   -0.0087 C   0  0  0

+   -3.9732   -0.2264    0.0011 C   0  0  0

+   -5.2659   -0.7387    0.0014 N   0  0  0

+   -5.4795   -2.1880   -0.0026 C   0  0  0

+   -6.4143    0.1710    0.0056 C   0  0  0

+    0.8685   -0.5416    0.0000 H   0  0  0

+    0.1122    2.3656    0.0000 H   0  0  0

+    4.9526    1.6390    0.0000 H   0  0  0

+    2.3279   -1.6750    0.0000 H   0  0  0

+    6.8461    0.1251    0.0000 H   0  0  0

+    4.2347   -3.1714    0.0000 H   0  0  0

+   -2.3548    2.6932    0.0000 H   0  0  0

+   -0.7943   -1.2454    0.0000 H   0  0  0

+    6.4871   -2.2728    0.0000 H   0  0  0

+   -4.5931    1.7981    0.0000 H   0  0  0

+   -3.0378   -2.1262    0.0000 H   0  0  0

+   -6.5129   -2.0357    0.0000 H   0  0  0

+   -5.6318   -3.2214    0.0000 H   0  0  0

+   -4.4461   -2.3403    0.0000 H   0  0  0

+   -5.7657    0.9898    0.0000 H   0  0  0

+   -7.2331    0.8196    0.0000 H   0  0  0

+   -7.0629   -0.6478    0.0000 H   0  0  0

+  2  1  1  0

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+  4  1  1  0

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+  6  4  2  0

+  7  4  1  0

+  8  5  1  0

+  9  6  1  0

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+ 11  8  2  0

+ 12  8  1  0

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+ 15 12  2  0

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+ 17 16  1  0

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+ 10 13  1  0

+ 15 16  1  0

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+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+ 19 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13394-86-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    1.3113   -0.1883    0.1097 C   0  0  0

+   -0.1661   -0.1051    0.2141 C   0  0  0

+    2.0504    0.9335   -0.2604 C   0  0  0

+    1.9657   -1.3872    0.3870 C   0  0  0

+   -0.9612   -0.3867   -0.8955 C   0  0  0

+   -0.7616    0.2493    1.4240 C   0  0  0

+    3.4250    0.8505   -0.3555 C   0  0  0

+    1.3504    2.2347   -0.5567 C   0  0  0

+    3.3403   -1.4587    0.2887 C   0  0  0

+   -2.3342   -0.3093   -0.7962 C   0  0  0

+   -2.1345    0.3256    1.5191 C   0  0  0

+    4.0686   -0.3432   -0.0843 C   0  0  0

+   -2.9256    0.0494    0.4095 C   0  0  0

+   -3.1942   -0.6132   -1.9958 C   0  0  0

+   -4.3156    0.1276    0.5078 N   0  0  0

+    1.4221   -2.2512    0.0000 H   0  0  0

+   -0.8167   -1.3972    0.0000 H   0  0  0

+   -0.4637    1.2256    0.0000 H   0  0  0

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+    2.2493    2.7183    0.0000 H   0  0  0

+    0.8668    3.1336    0.0000 H   0  0  0

+    0.4515    1.7511    0.0000 H   0  0  0

+    3.8028   -2.3687    0.0000 H   0  0  0

+   -2.2771    1.3363    0.0000 H   0  0  0

+    5.0885   -0.3860    0.0000 H   0  0  0

+   -3.5343    0.3492    0.0000 H   0  0  0

+   -4.1566   -0.9533    0.0000 H   0  0  0

+   -2.8541   -1.5756    0.0000 H   0  0  0

+   -4.7755    1.0389    0.0000 H   0  0  0

+   -4.8748   -0.7263    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

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+  4 16  1  0

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+ 12 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+9003-39-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.4104    0.0489    0.0388 N   0  0  0

+   -0.7145   -0.6869    0.0288 C   0  0  0

+    0.1097    1.4811    0.1493 C   0  0  0

+    1.6958   -0.4801   -0.0397 C   0  0  0

+   -1.9261    0.2137    0.1256 C   0  0  0

+   -0.7525   -1.8968   -0.0474 O   0  0  0

+   -1.3831    1.6188   -0.2236 C   0  0  0

+    2.7419    0.3233   -0.0226 C   0  0  0

+    1.1736    1.5957    0.0000 H   0  0  0

+    0.1015    2.5511    0.0000 H   0  0  0

+    1.8369   -1.5408    0.0000 H   0  0  0

+   -2.8854    0.6877    0.0000 H   0  0  0

+   -2.4845   -0.6991    0.0000 H   0  0  0

+   -1.1871    2.6707    0.0000 H   0  0  0

+   -2.4125    1.9109    0.0000 H   0  0  0

+    3.7307   -0.0858    0.0000 H   0  0  0

+    2.6018    1.3841    0.0000 H   0  0  0

+  1  2  1  0

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+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+148193-29-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+    1.1545   -0.0897    0.0289 C   0  0  0

+   -0.1551    0.3477    0.0917 C   0  0  0

+    2.2424    0.8081   -0.0664 C   0  0  0

+    1.9608   -1.6687    0.0423 S   0  0  0

+   -1.1746   -0.5468    0.1833 O   0  0  0

+   -0.4171    1.7067    0.0607 C   0  0  0

+    3.4925    0.1639   -0.1185 C   0  0  0

+    1.9291    2.1882   -0.0955 C   0  0  0

+    3.5801   -1.1315   -0.0781 N   0  0  0

+   -2.3856    0.2105    0.2291 C   0  0  0

+    0.6378    2.6066   -0.0328 C   0  0  0

+   -3.5788   -0.7415    0.3330 C   0  0  0

+   -4.8754    0.0694    0.3821 C   0  0  0

+   -4.4212   -0.5759   -0.8093 O   0  0  0

+   -1.4055    2.0530    0.0000 H   0  0  0

+    4.3678    0.7390    0.0000 H   0  0  0

+    2.7023    2.8947    0.0000 H   0  0  0

+   -1.7338    1.0303    0.0000 H   0  0  0

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+   -4.7001    1.1020    0.0000 H   0  0  0

+   -5.8969   -0.1618    0.0000 H   0  0  0

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+ 10 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+29761-21-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 59                          1 V2000

+   -1.8345   -0.9672    0.2237 P   0  0  0

+   -3.0075   -2.0678    0.2914 O   0  0  0

+   -2.0327    0.1021    1.4109 O   0  0  0

+   -0.4070   -1.6934    0.3883 O   0  0  0

+   -1.8861   -0.2707   -1.0812 O   0  0  0

+   -4.1597   -1.4357   -0.0550 C   0  0  0

+   -2.1151    1.3265    0.8270 C   0  0  0

+    0.5905   -0.7193    0.0752 C   0  0  0

+   -4.4615   -1.2250   -1.3923 C   0  0  0

+   -5.0388   -1.0051    0.9284 C   0  0  0

+   -3.2971    1.7301    0.2227 C   0  0  0

+   -1.0195    2.1772    0.8392 C   0  0  0

+    1.9785   -1.3482    0.2129 C   0  0  0

+   -5.6335   -0.5822   -1.7419 C   0  0  0

+   -6.2091   -0.3629    0.5738 C   0  0  0

+   -3.3783    2.9750   -0.3701 C   0  0  0

+   -1.1059    3.4215    0.2449 C   0  0  0

+    3.0465   -0.3052   -0.1224 C   0  0  0

+   -6.5050   -0.1490   -0.7600 C   0  0  0

+   -2.2829    3.8189   -0.3616 C   0  0  0

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+    7.9585    0.5229   -0.5174 C   0  0  0

+    9.3464   -0.1061   -0.3797 C   0  0  0

+   10.4145    0.9369   -0.7149 C   0  0  0

+    9.5444   -0.5953    1.0564 C   0  0  0

+    1.1136    0.1351    0.0000 H   0  0  0

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+   -2.4479    4.8071    0.0000 H   0  0  0

+    3.9112   -1.7886    0.0000 H   0  0  0

+    5.2176   -1.5590    0.0000 H   0  0  0

+    6.0256    0.9632    0.0000 H   0  0  0

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+    6.3673   -1.3745    0.0000 H   0  0  0

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+    8.6236   -0.7999    0.0000 H   0  0  0

+   11.1145    0.2201    0.0000 H   0  0  0

+   11.1313    1.6368    0.0000 H   0  0  0

+    9.7146    1.6537    0.0000 H   0  0  0

+    8.6157   -0.9712    0.0000 H   0  0  0

+    9.9203   -1.5240    0.0000 H   0  0  0

+   10.4731   -0.2194    0.0000 H   0  0  0

+  1  2  1  0

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+ 25 27  1  0

+ 15 19  1  0

+ 17 20  2  0

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+ 26 54  1  0

+ 26 55  1  0

+ 27 56  1  0

+ 27 57  1  0

+ 27 58  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16169-16-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.0094   -0.0285    0.0037 C   0  0  0

+   -0.4467   -1.2920    0.0033 C   0  0  0

+   -0.1998    1.0923    0.0025 C   0  0  0

+   -2.4816    0.1241   -0.0006 N   0  3  0

+    0.9264   -1.4379    0.0016 C   0  0  0

+    1.1745    0.9535    0.0008 C   0  0  0

+   -2.9786    1.2360   -0.0002 O   0  0  0

+   -3.1961   -0.8624   -0.0046 O   0  5  0

+    1.7429   -0.3138    0.0003 C   0  0  0

+    3.1321   -0.4578   -0.0014 N   0  0  0

+    3.9628    0.6890   -0.0026 O   0  0  0

+   -1.0569   -2.1309    0.0000 H   0  0  0

+   -0.6250    2.0385    0.0000 H   0  0  0

+    1.3478   -2.3858    0.0000 H   0  0  0

+    1.7814    1.7948    0.0000 H   0  0  0

+    3.5554   -1.4049    0.0000 H   0  0  0

+    4.5713    1.5291    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  1  0

+  6  9  2  0

+  2 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+25917-90-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -0.9795    0.1554    0.0129 C   0  0  0

+   -0.3607   -1.0841   -0.0731 C   0  0  0

+   -0.2176    1.3062    0.0930 C   0  0  0

+   -2.4569    0.2455    0.0128 N   0  3  0

+    1.0255   -1.1701   -0.0793 C   0  0  0

+   -1.1342   -2.2481   -0.1541 N   0  0  0

+    1.1663    1.2245    0.0875 C   0  0  0

+   -3.0247    0.9371   -0.8136 O   0  0  0

+   -3.1047   -0.3718    0.8390 O   0  5  0

+    1.7897   -0.0185    0.0008 C   0  0  0

+    1.9387    2.3928    0.1683 N   0  0  0

+    3.1472   -0.1005   -0.0047 O   0  0  0

+    3.4768   -1.4876   -0.1010 C   0  0  0

+   -0.6825    2.2362    0.0000 H   0  0  0

+    1.4885   -2.1011    0.0000 H   0  0  0

+   -2.1719   -2.1827    0.0000 H   0  0  0

+   -0.6720   -3.1794    0.0000 H   0  0  0

+    2.9765    2.3299    0.0000 H   0  0  0

+    1.4743    3.3230    0.0000 H   0  0  0

+    2.4652   -1.7280    0.0000 H   0  0  0

+    3.7172   -2.4992    0.0000 H   0  0  0

+    4.4884   -1.2472    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

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+  7 10  1  0

+  3 14  1  0

+  5 15  1  0

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+  6 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-51-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+    1.9623    0.0000   -0.0006 C   0  0  0

+    0.4553   -0.0001   -0.0009 C   0  0  0

+    2.4722    1.4425   -0.0039 C   0  0  0

+    2.4720   -0.7183    1.2505 C   0  0  0

+    2.4725   -0.7243   -1.2480 C   0  0  0

+   -0.2358   -1.1970    0.0018 C   0  0  0

+   -0.2361    1.1973    0.0018 C   0  0  0

+   -1.6184   -1.1971    0.0015 C   0  0  0

+   -1.6182    1.1973    0.0014 C   0  0  0

+   -2.3094   -0.0001   -0.0016 C   0  0  0

+   -3.8164   -0.0001   -0.0020 C   0  0  0

+    3.4499    1.0969    0.0000 H   0  0  0

+    2.8178    2.4202    0.0000 H   0  0  0

+    1.4945    1.7881    0.0000 H   0  0  0

+    1.6263   -1.3184    0.0000 H   0  0  0

+    3.0721   -1.5640    0.0000 H   0  0  0

+    3.3177   -0.1182    0.0000 H   0  0  0

+    1.6248   -1.3214    0.0000 H   0  0  0

+    3.0696   -1.5720    0.0000 H   0  0  0

+    3.3202   -0.1272    0.0000 H   0  0  0

+    0.2827   -2.0950    0.0000 H   0  0  0

+    0.2823    2.0953    0.0000 H   0  0  0

+   -2.1369   -2.0951    0.0000 H   0  0  0

+   -2.1367    2.0953    0.0000 H   0  0  0

+   -3.8164    1.0368    0.0000 H   0  0  0

+   -4.8533   -0.0001    0.0000 H   0  0  0

+   -3.8164   -1.0370    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

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+  7  9  2  0

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+  7 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+47165-04-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+   -1.9418    0.2705    0.0616 C   0  0  0

+   -1.8327   -1.0969   -0.2617 C   0  0  0

+   -0.6605    0.7666    0.1809 N   0  0  0

+   -3.1974    0.8438    0.2008 C   0  0  0

+   -0.4494   -1.3932   -0.3299 C   0  0  0

+   -2.9901   -1.8662   -0.4459 C   0  0  0

+    0.2333   -0.2519   -0.0589 C   0  0  0

+   -4.3353    0.0638    0.0198 C   0  0  0

+   -4.2177   -1.2924   -0.3122 C   0  0  0

+    1.7048   -0.1231   -0.0273 C   0  0  0

+   -5.6754    0.6717    0.1678 C   0  0  0

+    2.4835   -1.1416    0.5272 C   0  0  0

+    2.3181    1.0150   -0.5573 C   0  0  0

+   -6.8049   -0.0980   -0.0108 N   0  0  0

+   -5.7884    1.9352    0.4671 N   0  0  0

+    3.8545   -1.0211    0.5565 C   0  0  0

+    3.6887    1.1347   -0.5276 C   0  0  0

+    4.4666    0.1188    0.0320 C   0  0  0

+    5.9401    0.2479    0.0637 C   0  0  0

+    6.5446    1.3732   -0.4540 N   0  0  0

+    6.6664   -0.7023    0.5810 N   0  0  0

+   -0.4163    1.7622    0.0000 H   0  0  0

+   -3.2858    1.8651    0.0000 H   0  0  0

+   -0.0404   -2.3332    0.0000 H   0  0  0

+   -2.9136   -2.8885    0.0000 H   0  0  0

+   -5.0579   -1.8797    0.0000 H   0  0  0

+    2.0700   -2.0796    0.0000 H   0  0  0

+    1.7547    1.8714    0.0000 H   0  0  0

+   -7.7284    0.3470    0.0000 H   0  0  0

+   -6.7285   -1.1203    0.0000 H   0  0  0

+   -5.8797    2.9562    0.0000 H   0  0  0

+    4.4187   -1.8770    0.0000 H   0  0  0

+    4.1021    2.0728    0.0000 H   0  0  0

+    7.5692    1.4046    0.0000 H   0  0  0

+    6.0051    2.2449    0.0000 H   0  0  0

+    7.2889   -1.5167    0.0000 H   0  0  0

+  1  2  2  0

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+ 18 19  1  0

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+  5  7  2  0

+  8  9  1  0

+ 17 18  1  0

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+ 12 27  1  0

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+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3475-63-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    0.5296   -0.5604    0.1503 C   0  0  0

+   -0.7844   -0.3393   -0.0521 N   0  0  0

+    1.4278    0.4002   -0.1443 N   0  0  0

+    0.9041   -1.6243    0.6033 O   0  0  0

+   -1.3462    0.8124    0.3656 C   0  0  0

+   -1.6022   -1.3509   -0.7261 C   0  0  0

+    1.7142    0.7313   -1.5423 C   0  0  0

+    2.1178    1.1133    0.9335 C   0  0  0

+   -2.5281    1.0113    0.1835 O   0  0  0

+   -0.7894    1.5573    0.0000 H   0  0  0

+   -2.3254   -0.7662    0.0000 H   0  0  0

+   -2.1869   -2.0741    0.0000 H   0  0  0

+   -0.8790   -1.9356    0.0000 H   0  0  0

+    2.4176    0.1229    0.0000 H   0  0  0

+    2.3226    1.4347    0.0000 H   0  0  0

+    1.0108    1.3397    0.0000 H   0  0  0

+    2.7861    0.4666    0.0000 H   0  0  0

+    2.7645    1.7816    0.0000 H   0  0  0

+    1.4495    1.7600    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+14129-84-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.0439   -0.3330   -0.0383 C   0  0  0

+   -1.2660    0.4109    0.0052 C   0  0  0

+    1.2021    0.3454   -0.0193 C   0  0  0

+    0.0530   -1.7447   -0.0931 C   0  0  0

+   -2.2762   -0.0679   -1.4094 Cl  0  0  0

+   -2.1372    0.0053    1.5307 Cl  0  0  0

+    2.7075   -0.5104    0.1034 Cl  0  0  0

+    1.1945    2.0786   -0.1176 Cl  0  0  0

+    1.1082   -2.3441   -0.1281 O   0  0  0

+   -1.2243    1.4428    0.0000 H   0  0  0

+   -0.8379   -2.2671    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  2 10  1  0

+  4 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4376-20-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 42                          1 V2000

+   -2.0292    0.6611    0.4714 C   0  0  0

+   -3.1392   -0.0620   -0.0057 C   0  0  0

+   -0.7698   -0.0403    0.7995 C   0  0  0

+   -2.1231    2.0413    0.6270 C   0  0  0

+   -4.3188    0.6112   -0.3107 C   0  0  0

+   -3.0521   -1.5273   -0.1823 C   0  0  0

+    0.3528    0.2313    0.1062 O   0  0  0

+   -0.7472   -0.8614    1.6941 O   0  0  0

+   -3.3012    2.6936    0.3135 C   0  0  0

+   -4.3953    1.9817   -0.1444 C   0  0  0

+   -4.0696   -2.1982   -0.7559 O   0  0  0

+   -2.0632   -2.1261    0.1899 O   0  0  0

+    1.5897   -0.4576    0.4283 C   0  0  0

+    2.7026    0.0314   -0.5007 C   0  0  0

+    4.0060   -0.6945   -0.1612 C   0  0  0

+    2.3197   -0.2604   -1.9529 C   0  0  0

+    5.0582    0.3255    0.2787 C   0  0  0

+    2.3065    1.0459   -2.7492 C   0  0  0

+    6.3948   -0.3846    0.5022 C   0  0  0

+    7.4469    0.6354    0.9421 C   0  0  0

+   -1.2673    2.5857    0.0000 H   0  0  0

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+    2.7503    1.0446    0.0000 H   0  0  0

+    3.4285   -1.5283    0.0000 H   0  0  0

+    4.7796   -1.3505    0.0000 H   0  0  0

+    1.3307   -0.4855    0.0000 H   0  0  0

+    2.7494   -1.1792    0.0000 H   0  0  0

+    5.6247    1.1669    0.0000 H   0  0  0

+    4.2803    0.9764    0.0000 H   0  0  0

+    3.3208    1.0561    0.0000 H   0  0  0

+    2.2963    2.0602    0.0000 H   0  0  0

+    1.2922    1.0357    0.0000 H   0  0  0

+    5.8283   -1.2260    0.0000 H   0  0  0

+    7.1727   -1.0355    0.0000 H   0  0  0

+    8.1529   -0.0928    0.0000 H   0  0  0

+    8.1751    1.3414    0.0000 H   0  0  0

+    6.7409    1.3636    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+  6 12  2  0

+  7 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 14 16  1  0

+ 15 17  1  0

+ 16 18  1  0

+ 17 19  1  0

+ 19 20  1  0

+  9 10  2  0

+  4 21  1  0

+  5 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 13 26  1  0

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+ 14 28  1  0

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+ 18 35  1  0

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+ 18 37  1  0

+ 19 38  1  0

+ 19 39  1  0

+ 20 40  1  0

+ 20 41  1  0

+ 20 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108-45-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.0002   -1.0001    0.0000 C   0  0  0

+   -1.2009   -0.3048   -0.0002 C   0  0  0

+    1.2009   -0.3046    0.0002 C   0  0  0

+   -1.1973    1.0852   -0.0002 C   0  0  0

+   -2.4118   -1.0007    0.0002 N   0  0  0

+    1.1974    1.0849    0.0001 C   0  0  0

+    2.4118   -1.0007   -0.0001 N   0  0  0

+   -0.0001    1.7742    0.0000 C   0  0  0

+   -0.0002   -2.0416    0.0000 H   0  0  0

+   -2.0983    1.6078    0.0000 H   0  0  0

+   -3.3128   -0.4781    0.0000 H   0  0  0

+   -2.4139   -2.0422    0.0000 H   0  0  0

+    2.0984    1.6074    0.0000 H   0  0  0

+    2.4137   -2.0422    0.0000 H   0  0  0

+    3.3128   -0.4782    0.0000 H   0  0  0

+   -0.0001    2.8157    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  4  8  2  0

+  6  8  1  0

+  1  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+51787-42-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+    0.7846    0.0342    0.0030 C   0  0  0

+    0.4259   -1.3387   -0.0002 C   0  0  0

+    2.2123    0.3911    0.0026 C   0  0  0

+   -0.1329    0.9886    0.0008 N   0  0  0

+   -0.9201   -1.7076   -0.0001 C   0  0  0

+    1.4645   -2.3664   -0.0041 C   0  0  0

+    3.1830   -0.6317   -0.0009 C   0  0  0

+    2.6154    1.7282    0.0051 C   0  0  0

+   -1.4328    0.7064   -0.0042 C   0  0  0

+   -1.8793   -0.6894    0.0033 C   0  0  0

+   -1.3277   -3.1584   -0.0030 C   0  0  0

+    2.7697   -2.0321   -0.0044 C   0  0  0

+    4.5417   -0.2888   -0.0013 C   0  0  0

+    3.9575    2.0339    0.0042 C   0  0  0

+   -2.4070    1.7235   -0.0070 C   0  0  0

+   -3.2586   -0.9671    0.0041 C   0  0  0

+    4.9121    1.0247    0.0017 C   0  0  0

+   -3.7248    1.3905   -0.0125 C   0  0  0

+   -1.9909    3.1720   -0.0033 C   0  0  0

+   -4.1471    0.0624    0.0079 C   0  0  0

+   -5.6234   -0.2401    0.0082 C   0  0  0

+    1.1898   -3.3799    0.0000 H   0  0  0

+    1.8989    2.4958    0.0000 H   0  0  0

+   -2.3386   -2.8744    0.0000 H   0  0  0

+   -1.6117   -4.1693    0.0000 H   0  0  0

+   -0.3168   -3.4424    0.0000 H   0  0  0

+    3.4986   -2.7879    0.0000 H   0  0  0

+    5.2739   -1.0415    0.0000 H   0  0  0

+    4.2624    3.0387    0.0000 H   0  0  0

+   -3.5989   -1.9605    0.0000 H   0  0  0

+    5.9317    1.2757    0.0000 H   0  0  0

+   -4.4446    2.1551    0.0000 H   0  0  0

+   -0.9817    2.8821    0.0000 H   0  0  0

+   -1.7010    4.1812    0.0000 H   0  0  0

+   -3.0001    3.4619    0.0000 H   0  0  0

+   -5.8342    0.7886    0.0000 H   0  0  0

+   -6.6521   -0.4509    0.0000 H   0  0  0

+   -5.4126   -1.2688    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 14 17  1  0

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+ 19 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57470-78-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 60 60                          1 V2000

+    0.2642    0.6258    0.2517 C   0  0  0

+   -0.8575    1.4700    0.2291 C   0  0  0

+    0.0943   -0.7423    0.4022 C   0  0  0

+    1.5102    1.1463    0.1211 O   0  0  0

+   -2.1390    0.9214    0.3590 C   0  0  0

+   -0.6875    2.9194    0.0708 C   0  0  0

+   -1.1726   -1.2743    0.5295 C   0  0  0

+    2.4245    0.0498    0.1831 C   0  0  0

+   -2.2899   -0.4448    0.5082 C   0  0  0

+   -1.8945    3.8215    0.0471 C   0  0  0

+    0.4244    3.3910   -0.0411 O   0  0  0

+    3.8561    0.5709    0.0413 C   0  0  0

+   -3.5720   -0.9961    0.6388 N   0  0  0

+    4.8350   -0.6031    0.1077 C   0  0  0

+    3.9977    1.2387   -1.2141 O   0  0  0

+   -4.5230   -0.7142   -0.2737 C   0  0  0

+    6.2094   -0.1029   -0.0285 N   0  0  0

+   -5.7980   -1.0935   -0.0575 N   0  0  0

+   -4.2306   -0.1176   -1.2921 O   0  0  0

+    7.0938   -1.2736    0.0433 C   0  0  0

+   -6.6495   -0.3179    0.8479 C   0  0  0

+   -6.3326   -2.2815   -0.7278 C   0  0  0

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+   -7.2870    0.8418    0.0800 C   0  0  0

+   -5.5174   -3.5092   -0.3165 C   0  0  0

+    0.9184   -1.3667    0.0000 H   0  0  0

+   -2.9695    1.5373    0.0000 H   0  0  0

+   -1.2969   -2.3008    0.0000 H   0  0  0

+    1.5595   -0.5166    0.0000 H   0  0  0

+    2.8876   -0.8746    0.0000 H   0  0  0

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+   -2.5135    2.9933    0.0000 H   0  0  0

+    4.8597    0.8197    0.0000 H   0  0  0

+   -3.5111   -2.0283    0.0000 H   0  0  0

+    3.9700   -1.1695    0.0000 H   0  0  0

+    5.2981   -1.5276    0.0000 H   0  0  0

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+   -7.0724   -3.0038    0.0000 H   0  0  0

+    8.8556   -1.8099    0.0000 H   0  0  0

+    9.5370   -0.5161    0.0000 H   0  0  0

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+    5.9040   -1.7034    0.0000 H   0  0  0

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+    5.7770   -1.8970    0.0000 H   0  0  0

+    6.4075   -3.2163    0.0000 H   0  0  0

+    7.7268   -2.5858    0.0000 H   0  0  0

+   -6.3809    1.3399    0.0000 H   0  0  0

+   -7.7851    1.7479    0.0000 H   0  0  0

+   -8.1931    0.3437    0.0000 H   0  0  0

+   -6.3788   -4.0811    0.0000 H   0  0  0

+   -4.9455   -4.3706    0.0000 H   0  0  0

+   -4.6560   -2.9373    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 26 57  1  0

+ 27 58  1  0

+ 27 59  1  0

+ 27 60  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91575-28-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+    0.3892    0.8501    1.3566 C   0  0  0

+   -0.9308    1.4183    1.8101 C   0  0  0

+    1.2270    1.6054    0.5569 C   0  0  0

+    0.7624   -0.4233    1.7458 C   0  0  0

+   -1.9978    1.0761    0.8023 C   0  0  0

+    2.4386    1.0871    0.1397 C   0  0  0

+    1.9717   -0.9473    1.3326 C   0  0  0

+   -2.7197   -0.0959    0.9332 C   0  0  0

+   -2.2565    1.9378   -0.2480 C   0  0  0

+    2.8136   -0.1942    0.5251 C   0  0  0

+    3.4905    2.0358   -0.8638 Cl  0  0  0

+   -3.6992   -0.4123    0.0109 C   0  0  0

+   -3.2338    1.6279   -1.1733 C   0  0  0

+    4.0396   -0.7226    0.1043 N   0  0  0

+   -3.9577    0.4492   -1.0486 C   0  0  0

+   -4.6050   -1.8842    0.1753 Cl  0  0  0

+    4.0786   -1.9091   -0.5338 C   0  0  0

+   -4.9473    0.1328   -1.9833 N   0  0  0

+    5.4049   -2.5403   -0.8708 C   0  0  0

+    3.0461   -2.4689   -0.8368 O   0  0  0

+   -0.3008    2.1798    0.0000 H   0  0  0

+   -1.4848    2.2368    0.0000 H   0  0  0

+    1.0649    2.5804    0.0000 H   0  0  0

+    0.0216   -1.0776    0.0000 H   0  0  0

+    2.1296   -1.9230    0.0000 H   0  0  0

+   -2.1094   -0.8733    0.0000 H   0  0  0

+   -1.7948    2.8117    0.0000 H   0  0  0

+   -3.8425    2.4065    0.0000 H   0  0  0

+    4.8562   -0.1659    0.0000 H   0  0  0

+   -5.6787    0.7976    0.0000 H   0  0  0

+   -5.1573   -0.8330    0.0000 H   0  0  0

+    4.9802   -3.4327    0.0000 H   0  0  0

+    6.2973   -2.9650    0.0000 H   0  0  0

+    5.8296   -1.6479    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

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+ 14 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2437-56-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 38                          1 V2000

+    0.0211   -0.4730   -0.0271 C   0  0  0

+   -1.2093    0.4342   -0.0906 C   0  0  0

+    1.2878    0.3765   -0.1482 C   0  0  0

+   -2.4760   -0.4153    0.0305 C   0  0  0

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+   -7.4703   -0.2999    0.1457 C   0  0  0

+    7.1481    0.2460    0.7043 C   0  0  0

+   -0.7588   -1.3098    0.0000 H   0  0  0

+    0.7630   -1.3437    0.0000 H   0  0  0

+   -0.4294    1.2710    0.0000 H   0  0  0

+   -1.9512    1.3049    0.0000 H   0  0  0

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+   -5.7530   -1.1944    0.0000 H   0  0  0

+   -4.2312   -1.2283    0.0000 H   0  0  0

+    4.2355   -1.4252    0.0000 H   0  0  0

+    5.7573   -1.4591    0.0000 H   0  0  0

+   -5.4235    1.3864    0.0000 H   0  0  0

+   -6.9454    1.4204    0.0000 H   0  0  0

+    5.9315    1.3431    0.0000 H   0  0  0

+   -8.1074    0.6502    0.0000 H   0  0  0

+   -8.4204   -0.9370    0.0000 H   0  0  0

+   -6.8332   -1.2500    0.0000 H   0  0  0

+    7.7175   -0.7462    0.0000 H   0  0  0

+    7.7226    1.2352    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 34  1  0

+ 12 35  1  0

+ 12 36  1  0

+ 12 37  1  0

+ 13 38  1  0

+ 13 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+102-08-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    1.9580    0.4091   -0.5041 C   0  0  0

+    0.6345    0.1471   -0.8731 N   0  0  0

+    2.9679   -0.4747   -0.8610 C   0  0  0

+    2.2659    1.5568    0.2153 C   0  0  0

+   -0.0436   -0.8570   -0.2828 C   0  0  0

+    4.2739   -0.2128   -0.4955 C   0  0  0

+    3.5735    1.8127    0.5776 C   0  0  0

+   -1.2901   -1.1620   -0.6946 N   0  0  0

+    0.6786   -1.7452    0.9903 S   0  0  0

+    4.5763    0.9278    0.2251 C   0  0  0

+   -2.3680   -0.3530   -0.3200 C   0  0  0

+   -3.3951   -0.1016   -1.2201 C   0  0  0

+   -2.4160    0.1960    0.9550 C   0  0  0

+   -4.4580    0.6977   -0.8470 C   0  0  0

+   -3.4815    0.9943    1.3217 C   0  0  0

+   -4.5000    1.2473    0.4210 C   0  0  0

+    0.1021    0.9489    0.0000 H   0  0  0

+    2.7200   -1.4047    0.0000 H   0  0  0

+    1.6092    2.2604    0.0000 H   0  0  0

+    4.9333   -0.9139    0.0000 H   0  0  0

+    3.8255    2.7416    0.0000 H   0  0  0

+   -1.4831   -2.1049    0.0000 H   0  0  0

+    5.4974    1.2070    0.0000 H   0  0  0

+   -3.8071   -0.9714    0.0000 H   0  0  0

+   -1.5749    0.6637    0.0000 H   0  0  0

+   -5.3021    0.2353    0.0000 H   0  0  0

+   -3.0687    1.8637    0.0000 H   0  0  0

+   -5.1214    1.9823    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  2  0

+  8 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  2  0

+ 14 16  2  0

+  7 10  1  0

+ 15 16  1  0

+  2 17  1  0

+  3 18  1  0

+  4 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+60516-11-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+    0.9368    1.0692   -0.1011 C   0  0  0

+   -0.2531    1.7971    0.0070 N   0  0  0

+    1.4233    0.7153   -1.3529 C   0  0  0

+    1.6350    0.7051    1.0436 C   0  0  0

+   -1.4806    1.1306    0.0232 C   0  0  0

+    2.5976   -0.0031   -1.4593 C   0  0  0

+    2.8088   -0.0131    0.9367 C   0  0  0

+   -2.6661    1.8544    0.0058 C   0  0  0

+   -1.5186   -0.2582    0.0511 C   0  0  0

+    3.2921   -0.3718   -0.3150 C   0  0  0

+   -3.8780    1.1921    0.0220 C   0  0  0

+   -2.7337   -0.9138    0.0671 C   0  0  0

+    4.4836   -1.1013   -0.4232 N   0  0  0

+   -3.9122   -0.1898    0.0555 C   0  0  0

+    5.6106   -0.6407    0.1548 C   0  0  0

+   -5.2129   -0.8961    0.0732 N   0  3  0

+    6.8573   -1.4874    0.1556 C   0  0  0

+    5.6215    0.4553    0.6744 O   0  0  0

+   -5.2446   -2.1133    0.1026 O   0  0  0

+   -6.2515   -0.2600    0.0583 O   0  5  0

+   -0.2264    2.8323    0.0000 H   0  0  0

+    0.8481   -0.1457    0.0000 H   0  0  0

+    2.1449    1.6064    0.0000 H   0  0  0

+    2.0844   -0.9025    0.0000 H   0  0  0

+    3.3882    0.8452    0.0000 H   0  0  0

+   -2.6413    2.8896    0.0000 H   0  0  0

+   -0.6367   -0.8009    0.0000 H   0  0  0

+   -4.7620    1.7313    0.0000 H   0  0  0

+   -2.7628   -1.9489    0.0000 H   0  0  0

+    4.4001   -2.1334    0.0000 H   0  0  0

+    6.2755   -2.3440    0.0000 H   0  0  0

+    7.7139   -2.0692    0.0000 H   0  0  0

+    7.4391   -0.6308    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

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+ 10 13  1  0

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+  7 10  1  0

+ 12 14  1  0

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+ 11 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+ 17 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+19881-18-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    1.5012    1.3927    0.0471 C   0  0  0

+    0.4309    2.2280    0.0587 O   0  0  0

+    2.0182    0.9411   -1.1598 C   0  0  0

+    2.0848    0.9929    1.2423 C   0  0  0

+   -0.8177    1.7235    0.0210 C   0  0  0

+    3.1071    0.0913   -1.1683 C   0  0  0

+    3.1732    0.1433    1.2273 C   0  0  0

+   -1.9069    2.6028   -0.0975 C   0  0  0

+   -0.9951    0.3323    0.0953 C   0  0  0

+    3.6824   -0.3095    0.0236 C   0  0  0

+   -3.1753    2.1349   -0.1391 C   0  0  0

+   -2.2329   -0.2125    0.0602 C   0  0  0

+    4.8489   -1.2206    0.0110 N   0  3  0

+   -3.4053    0.6780   -0.0581 C   0  0  0

+    5.3565   -1.5745    1.0600 O   0  0  0

+    5.3746   -1.6807   -1.2207 O   0  5  0

+   -4.6157    0.1889   -0.0947 N   0  0  0

+   -4.7930   -1.0465   -0.0250 C   0  0  0

+   -5.0133   -2.5819    0.0616 S   0  0  0

+    1.3724    0.1592    0.0000 H   0  0  0

+    2.6837    1.8113    0.0000 H   0  0  0

+    2.5051   -0.7248    0.0000 H   0  0  0

+    3.8225    0.9223    0.0000 H   0  0  0

+   -1.7424    3.6035    0.0000 H   0  0  0

+   -0.1826   -0.2746    0.0000 H   0  0  0

+   -3.9594    2.7781    0.0000 H   0  0  0

+   -2.3518   -1.2196    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  2  0

+  8 11  2  0

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+ 10 13  1  0

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+  7 10  1  0

+ 12 14  2  0

+  3 20  1  0

+  4 21  1  0

+  6 22  1  0

+  7 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3077-12-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+    1.3728    0.0197   -0.0039 N   0  0  0

+    2.1179   -0.9815   -0.7711 C   0  0  0

+    2.0924    1.0441    0.7570 C   0  0  0

+   -0.0238    0.0010   -0.0025 C   0  0  0

+    2.2423   -2.2655    0.0516 C   0  0  0

+    2.1395    2.3415   -0.0526 C   0  0  0

+   -0.7262    0.3856   -1.1373 C   0  0  0

+   -0.7135   -0.4078    1.1322 C   0  0  0

+    1.0302   -3.0155   -0.0499 O   0  0  0

+    0.8911    3.0258    0.0713 O   0  0  0

+   -2.1073    0.3655   -1.1327 C   0  0  0

+   -2.0942   -0.4255    1.1300 C   0  0  0

+   -2.7906   -0.0369   -0.0001 C   0  0  0

+   -4.2975   -0.0570    0.0014 C   0  0  0

+    3.0593   -1.2178    0.0000 H   0  0  0

+    2.6567   -0.1742    0.0000 H   0  0  0

+    2.6618    0.2580    0.0000 H   0  0  0

+    3.0210    1.3266    0.0000 H   0  0  0

+    2.6217   -3.1589    0.0000 H   0  0  0

+    3.1829   -2.0262    0.0000 H   0  0  0

+    3.0924    2.1569    0.0000 H   0  0  0

+    2.4690    3.2545    0.0000 H   0  0  0

+   -0.4925    1.3276    0.0000 H   0  0  0

+   -0.4509   -1.3422    0.0000 H   0  0  0

+    0.2048   -3.5262    0.0000 H   0  0  0

+    0.0400    3.4923    0.0000 H   0  0  0

+   -2.3694    1.3001    0.0000 H   0  0  0

+   -2.3325   -1.3664    0.0000 H   0  0  0

+   -4.3104    0.9135    0.0000 H   0  0  0

+   -5.2680   -0.0699    0.0000 H   0  0  0

+   -4.2846   -1.0275    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  3  1  0

+  7  4  2  0

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+  2 15  1  0

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+ 10 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+83053-57-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 40                          1 V2000

+    0.4498   -0.1261    0.0024 C   0  0  0

+   -0.3025   -1.3215    0.0006 C   0  0  0

+    1.9118   -0.2131    0.0017 C   0  0  0

+   -0.2091    1.1122   -0.0011 C   0  0  0

+   -1.7025   -1.2638    0.0004 C   0  0  0

+    0.3909   -2.6059   -0.0015 C   0  0  0

+    2.5261   -1.4854   -0.0005 C   0  0  0

+    2.7043    0.9386    0.0028 C   0  0  0

+   -1.5826    1.1560   -0.0064 C   0  0  0

+    0.5089    2.2655    0.0013 O   0  0  0

+   -2.3433   -0.0329    0.0021 C   0  0  0

+   -2.7273   -2.3730   -0.0014 C   0  0  0

+    1.7386   -2.6602   -0.0020 C   0  0  0

+    3.9269   -1.5665   -0.0012 C   0  0  0

+    4.0647    0.8251    0.0017 C   0  0  0

+   -0.4342    3.3391   -0.0032 C   0  0  0

+   -3.8061   -0.2086    0.0015 C   0  0  0

+   -4.1012   -1.6888   -0.0007 C   0  0  0

+    4.6728   -0.4249    0.0003 C   0  0  0

+    0.3130    4.6742   -0.0009 C   0  0  0

+   -4.6298    0.6813    0.0026 O   0  0  0

+   -0.1680   -3.5013    0.0000 H   0  0  0

+    2.2524    1.8924    0.0000 H   0  0  0

+   -2.0745    2.0898    0.0000 H   0  0  0

+   -3.2850   -3.2691    0.0000 H   0  0  0

+   -1.8879   -3.0128    0.0000 H   0  0  0

+    2.2166   -3.6012    0.0000 H   0  0  0

+    4.4022   -2.5089    0.0000 H   0  0  0

+    4.6612    1.6958    0.0000 H   0  0  0

+   -1.2911    3.9554    0.0000 H   0  0  0

+   -1.1434    2.5574    0.0000 H   0  0  0

+   -5.1140   -1.3918    0.0000 H   0  0  0

+   -4.4864   -2.6715    0.0000 H   0  0  0

+    5.7262   -0.4913    0.0000 H   0  0  0

+    1.2340    4.1587    0.0000 H   0  0  0

+    0.8285    5.5952    0.0000 H   0  0  0

+   -0.6080    5.1897    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 18 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+ 20 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97136-66-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+    1.9304    0.3025   -0.0014 C   0  0  0

+    0.4732    0.5226   -0.0014 C   0  0  0

+    2.8052    1.3925   -0.0014 C   0  0  0

+    2.4441   -0.9969    0.0045 C   0  0  0

+   -0.3645   -0.5271   -0.0014 C   0  0  0

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+   -1.8211   -0.3071   -0.0014 C   0  0  0

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+   -2.6947   -1.3984   -0.0013 C   0  0  0

+   -2.3334    0.9940    0.0044 C   0  0  0

+    6.1592   -0.3363   -0.0020 C   0  0  0

+   -4.0561   -1.1886   -0.0014 C   0  0  0

+   -3.6957    1.1956    0.0043 C   0  0  0

+   -4.5619    0.1070   -0.0015 C   0  0  0

+   -5.9411    0.3153   -0.0015 N   0  0  0

+    0.0923    1.4940    0.0000 H   0  0  0

+    2.4284    2.3655    0.0000 H   0  0  0

+    1.7968   -1.8152    0.0000 H   0  0  0

+    0.0164   -1.4985    0.0000 H   0  0  0

+    4.8218    1.9916    0.0000 H   0  0  0

+    4.1941   -2.1648    0.0000 H   0  0  0

+   -2.3160   -2.3706    0.0000 H   0  0  0

+   -1.6844    1.8110    0.0000 H   0  0  0

+    6.0034   -1.3680    0.0000 H   0  0  0

+    7.1909   -0.4921    0.0000 H   0  0  0

+    6.3150    0.6954    0.0000 H   0  0  0

+   -4.7087   -2.0027    0.0000 H   0  0  0

+   -4.0787    2.1661    0.0000 H   0  0  0

+   -6.3220    1.2867    0.0000 H   0  0  0

+   -6.5919   -0.5003    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+120812-51-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 44                          1 V2000

+    0.1046   -0.9391   -0.0142 C   0  0  0

+   -0.9415   -0.0010   -0.0007 C   0  0  0

+    1.4397   -0.4883   -0.0069 C   0  0  0

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+    2.1696   -2.7821   -0.0410 C   0  0  0

+    3.8821   -0.9897   -0.0139 N   0  3  0

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+   -2.9976    1.8520    0.0277 C   0  0  0

+   -4.7205    0.0700    0.0029 N   0  3  0

+    3.3471    2.7667   -0.3792 C   0  0  0

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+    4.4648   -0.8286    1.0435 O   0  5  0

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+   -5.5162    0.5949   -0.7554 O   0  0  0

+   -5.0890   -0.8130    0.7566 O   0  5  0

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+  9 14  2  0

+ 10 16  1  0

+ 13 19  2  0

+ 21 24  1  0

+  9 27  1  0

+ 10 28  1  0

+ 12 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 24 39  1  0

+ 24 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+623-17-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    1.1424    0.3307    0.1178 C   0  0  0

+   -0.2872    0.7548    0.3352 C   0  0  0

+    2.0565    0.9924   -0.6145 C   0  0  0

+    1.7217   -0.7688    0.6270 O   0  0  0

+   -1.1792   -0.2744   -0.1683 O   0  0  0

+    3.2545    0.2446   -0.5471 C   0  0  0

+    3.0020   -0.8272    0.2254 C   0  0  0

+   -2.5087   -0.1120   -0.0806 C   0  0  0

+   -3.4345   -1.1801   -0.6031 C   0  0  0

+   -2.9633    0.8907    0.4172 O   0  0  0

+    0.1228    1.6481    0.0000 H   0  0  0

+   -1.1135    1.2870    0.0000 H   0  0  0

+    2.0228    1.9747    0.0000 H   0  0  0

+    4.1633    0.6189    0.0000 H   0  0  0

+    3.5944   -1.6115    0.0000 H   0  0  0

+   -4.1772   -0.5363    0.0000 H   0  0  0

+   -4.0783   -1.9228    0.0000 H   0  0  0

+   -2.6918   -1.8239    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  8  9  1  0

+  8 10  2  0

+  6  7  2  0

+  2 11  1  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13360-61-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 44                          1 V2000

+    0.0336   -0.4111    0.1054 C   0  0  0

+   -1.2290    0.4467   -0.0002 C   0  0  0

+    1.2687    0.4898    0.0437 C   0  0  0

+   -2.4641   -0.4542    0.0615 C   0  0  0

+    2.5313   -0.3679    0.1493 C   0  0  0

+   -3.7267    0.4035   -0.0440 C   0  0  0

+    3.7664    0.5329    0.0876 C   0  0  0

+   -4.9619   -0.4973    0.0177 C   0  0  0

+    5.0290   -0.3248    0.1932 C   0  0  0

+   -6.2244    0.3604   -0.0879 C   0  0  0

+    6.2641    0.5760    0.1315 C   0  0  0

+   -7.4596   -0.5405   -0.0262 C   0  0  0

+    7.5077   -0.2688    0.2355 C   0  0  0

+   -8.7221    0.3173   -0.1318 C   0  0  0

+    8.3872   -0.2620   -0.7353 C   0  0  0

+   -0.7138   -1.2782    0.0000 H   0  0  0

+    0.8096   -1.2528    0.0000 H   0  0  0

+   -0.4816    1.3138    0.0000 H   0  0  0

+   -2.0050    1.2884    0.0000 H   0  0  0

+    2.0161    1.3570    0.0000 H   0  0  0

+    0.4927    1.3315    0.0000 H   0  0  0

+   -3.2115   -1.3214    0.0000 H   0  0  0

+   -1.6881   -1.2959    0.0000 H   0  0  0

+    1.7839   -1.2351    0.0000 H   0  0  0

+    3.3073   -1.2096    0.0000 H   0  0  0

+   -2.9793    1.2707    0.0000 H   0  0  0

+   -4.5026    1.2452    0.0000 H   0  0  0

+    4.5138    1.4001    0.0000 H   0  0  0

+    2.9904    1.3746    0.0000 H   0  0  0

+   -5.7093   -1.3644    0.0000 H   0  0  0

+   -4.1860   -1.3390    0.0000 H   0  0  0

+    4.2816   -1.1920    0.0000 H   0  0  0

+    5.8050   -1.1665    0.0000 H   0  0  0

+   -5.4770    1.2275    0.0000 H   0  0  0

+   -7.0004    1.2021    0.0000 H   0  0  0

+    7.0115    1.4432    0.0000 H   0  0  0

+    5.4881    1.4177    0.0000 H   0  0  0

+   -8.2070   -1.4076    0.0000 H   0  0  0

+   -6.6837   -1.3822    0.0000 H   0  0  0

+    7.1754   -1.3643    0.0000 H   0  0  0

+   -8.0787    1.2642    0.0000 H   0  0  0

+   -9.6690    0.9607    0.0000 H   0  0  0

+   -9.3655   -0.6296    0.0000 H   0  0  0

+    8.9672   -1.2490    0.0000 H   0  0  0

+    8.9519    0.7338    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  1  0

+  6  4  1  0

+  7  5  1  0

+  8  6  1  0

+  9  7  1  0

+ 10  8  1  0

+ 11  9  1  0

+ 12 10  1  0

+ 13 11  1  0

+ 14 12  1  0

+ 15 13  2  0

+  1 16  1  0

+  1 17  1  0

+  2 18  1  0

+  2 19  1  0

+  3 20  1  0

+  3 21  1  0

+  4 22  1  0

+  4 23  1  0

+  5 24  1  0

+  5 25  1  0

+  6 26  1  0

+  6 27  1  0

+  7 28  1  0

+  7 29  1  0

+  8 30  1  0

+  8 31  1  0

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+ 11 36  1  0

+ 11 37  1  0

+ 12 38  1  0

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+ 13 40  1  0

+ 14 41  1  0

+ 14 42  1  0

+ 14 43  1  0

+ 15 44  1  0

+ 15 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+96-91-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    0.9644   -0.3572   -0.0032 C   0  0  0

+   -0.3157   -0.8803    0.0299 C   0  0  0

+    1.1514    1.0140   -0.0486 C   0  0  0

+    2.1347   -1.2633    0.0160 N   0  3  0

+   -1.4112   -0.0377    0.0178 C   0  0  0

+    0.0474    1.8643   -0.0608 C   0  0  0

+    2.4095    1.5297   -0.0807 O   0  0  0

+    2.1368   -2.2700   -0.6696 O   0  0  0

+    3.0956   -1.0022    0.7175 O   0  5  0

+   -1.2331    1.3327   -0.0274 C   0  0  0

+   -2.7785   -0.6038    0.0529 N   0  3  0

+    0.2304    3.2512   -0.1061 N   0  0  0

+   -3.7449    0.1375    0.0423 O   0  0  0

+   -2.9371   -1.8107    0.0923 O   0  5  0

+   -0.4541   -1.9079    0.0000 H   0  0  0

+    3.3689    1.9230    0.0000 H   0  0  0

+   -2.0565    1.9629    0.0000 H   0  0  0

+    1.1884    3.6477    0.0000 H   0  0  0

+   -0.5920    3.8826    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+ 11 13  2  0

+ 11 14  1  0

+  6 10  2  0

+  2 15  1  0

+  7 16  1  0

+ 10 17  1  0

+ 12 18  1  0

+ 12 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88-99-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.1754    0.7808    0.0575 C   0  0  0

+    0.5429   -0.5754   -0.0291 C   0  0  0

+    1.1647    1.7594    0.1078 C   0  0  0

+   -1.2521    1.1640    0.0887 C   0  0  0

+    1.8911   -0.9217   -0.0634 C   0  0  0

+   -0.4963   -1.6256   -0.0827 C   0  0  0

+    2.4980    1.3966    0.0726 C   0  0  0

+   -1.7915    1.8372   -0.9459 O   0  0  0

+   -1.9385    0.8718    1.0471 O   0  0  0

+    2.8592    0.0637   -0.0125 C   0  0  0

+   -0.1435   -2.9250   -0.0424 O   0  0  0

+   -1.6682   -1.3167   -0.1632 O   0  0  0

+    0.9012    2.7615    0.0000 H   0  0  0

+    2.1689   -1.9200    0.0000 H   0  0  0

+    3.2311    2.1289    0.0000 H   0  0  0

+   -2.4394    2.6458    0.0000 H   0  0  0

+    3.8616   -0.1986    0.0000 H   0  0  0

+    0.1280   -3.9250    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

+  6 12  2  0

+  7 10  1  0

+  3 13  1  0

+  5 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+81-63-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.9379    0.7402    0.0117 C   0  0  0

+   -0.9373   -0.7407   -0.0091 C   0  0  0

+    0.2877    1.4458   -0.0695 C   0  0  0

+   -2.1279    1.4134    0.1684 C   0  0  0

+    0.2884   -1.4454    0.0765 C   0  0  0

+   -2.1261   -1.4145   -0.1718 C   0  0  0

+    1.5619    0.7028   -0.0413 C   0  0  0

+    0.2895    2.6612   -0.1625 O   0  0  0

+   -3.4065    0.6506    0.3904 C   0  0  0

+   -2.1487    2.7730    0.1229 N   0  0  0

+    1.5623   -0.7022    0.0425 C   0  0  0

+    0.2906   -2.6601    0.1782 O   0  0  0

+   -3.4035   -0.6520   -0.4021 C   0  0  0

+   -2.1471   -2.7739   -0.1238 N   0  0  0

+    2.7745    1.3900   -0.0976 C   0  0  0

+    2.7753   -1.3892    0.0928 C   0  0  0

+    3.9637    0.6915   -0.0546 C   0  0  0

+    3.9641   -0.6907    0.0439 C   0  0  0

+   -3.7726    1.6251    0.0000 H   0  0  0

+   -4.4305    0.4634    0.0000 H   0  0  0

+   -1.2552    3.3072    0.0000 H   0  0  0

+   -3.0581    3.2796    0.0000 H   0  0  0

+   -4.4281   -0.4678    0.0000 H   0  0  0

+   -3.7683   -1.6270    0.0000 H   0  0  0

+   -3.0566   -3.2804    0.0000 H   0  0  0

+   -1.2537   -3.3083    0.0000 H   0  0  0

+    2.7826    2.4310    0.0000 H   0  0  0

+    2.7836   -2.4302    0.0000 H   0  0  0

+    4.8671    1.2088    0.0000 H   0  0  0

+    4.8677   -1.2076    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  2  0

+ 11 16  2  0

+ 15 17  1  0

+ 16 18  1  0

+  7 11  1  0

+  9 13  1  0

+ 17 18  2  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1192-62-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    0.0206    0.0354   -0.0013 C   0  0  0

+   -1.3922    0.0038   -0.0004 C   0  0  0

+    0.8093    1.1687   -0.0001 C   0  0  0

+    0.8407   -1.0372    0.0024 O   0  0  0

+   -2.1163   -1.3178   -0.0020 C   0  0  0

+   -2.0228    1.0416    0.0016 O   0  0  0

+    2.1395    0.7283   -0.0016 C   0  0  0

+    2.1138   -0.6243    0.0001 C   0  0  0

+    0.4853    2.1413    0.0000 H   0  0  0

+   -3.0153   -0.8252    0.0000 H   0  0  0

+   -2.6089   -2.2168    0.0000 H   0  0  0

+   -1.2173   -1.8104    0.0000 H   0  0  0

+    2.9762    1.3206    0.0000 H   0  0  0

+    2.9372   -1.2349    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  7  8  2  0

+  3  9  1  0

+  5 10  1  0

+  5 11  1  0

+  5 12  1  0

+  7 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+684-93-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.2211   -0.2579   -0.0012 N   0  0  0

+   -1.0672    0.1380   -0.0003 C   0  0  0

+    1.1658    0.6204    0.0000 N   0  0  0

+    0.5486   -1.6859    0.0026 C   0  0  0

+   -1.3685    1.4516    0.0018 N   0  0  0

+   -1.9569   -0.6893   -0.0014 O   0  0  0

+    2.3301    0.2626   -0.0008 O   0  0  0

+   -0.4155   -1.9070    0.0000 H   0  0  0

+    0.7697   -2.6500    0.0000 H   0  0  0

+    1.5127   -1.4648    0.0000 H   0  0  0

+   -0.6442    2.1251    0.0000 H   0  0  0

+   -2.3140    1.7421    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+202-98-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 35                          1 V2000

+   -0.3363   -0.2437   -0.0003 C   0  0  0

+   -1.7528   -0.0583   -0.0009 C   0  0  0

+    0.5236    0.8498    0.0017 C   0  0  0

+   -0.0081   -1.5963    0.0039 C   0  0  0

+   -2.4186   -1.2698   -0.0041 C   0  0  0

+   -2.3111    1.2236    0.0016 C   0  0  0

+    1.9421    0.5049   -0.0002 C   0  0  0

+   -0.0569    2.1285    0.0052 C   0  0  0

+   -1.3369   -2.3282    0.0053 C   0  0  0

+    1.3075   -1.9015    0.0049 C   0  0  0

+   -3.7764   -1.1842   -0.0060 C   0  0  0

+   -1.4141    2.3114    0.0046 C   0  0  0

+   -3.7115    1.2613   -0.0003 C   0  0  0

+    2.2878   -0.8737   -0.0002 C   0  0  0

+    2.9437    1.4756   -0.0033 C   0  0  0

+   -4.3916    0.0711   -0.0045 C   0  0  0

+    3.6506   -1.2205   -0.0002 C   0  0  0

+    4.2553    1.0983   -0.0048 C   0  0  0

+    4.6036   -0.2484   -0.0026 C   0  0  0

+    0.5686    2.9699    0.0000 H   0  0  0

+   -2.1397   -3.0026    0.0000 H   0  0  0

+   -0.7440   -3.1929    0.0000 H   0  0  0

+    1.6079   -2.9060    0.0000 H   0  0  0

+   -4.3589   -2.0560    0.0000 H   0  0  0

+   -1.7968    3.2875    0.0000 H   0  0  0

+   -4.2255    2.1751    0.0000 H   0  0  0

+    2.6896    2.4928    0.0000 H   0  0  0

+   -5.4395    0.1044    0.0000 H   0  0  0

+    3.9334   -2.2301    0.0000 H   0  0  0

+    5.0066    1.8296    0.0000 H   0  0  0

+    5.6165   -0.5191    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+  4  9  1  0

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+  5 11  2  0

+  6 12  1  0

+  6 13  1  0

+  7 14  2  0

+  7 15  1  0

+ 11 16  1  0

+ 14 17  1  0

+ 15 18  2  0

+ 17 19  2  0

+  5  9  1  0

+  8 12  2  0

+ 10 14  1  0

+ 13 16  2  0

+ 18 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

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+ 13 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104-04-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -1.0999    0.4418   -0.3583 C   0  0  0

+   -0.5463   -0.8104   -0.5922 C   0  0  0

+   -0.2835    1.4983    0.0226 C   0  0  0

+   -2.4766    0.6395   -0.5120 N   0  0  0

+    0.8135   -1.0009   -0.4452 C   0  0  0

+    1.0759    1.3012    0.1679 C   0  0  0

+   -3.3483   -0.1402    0.1579 C   0  0  0

+    1.6239    0.0535   -0.0656 C   0  0  0

+   -4.8271   -0.0139   -0.1034 C   0  0  0

+   -2.9425   -0.9436    0.9709 O   0  0  0

+    3.0811   -0.1542    0.0910 N   0  3  0

+    3.7960    0.7735    0.4252 O   0  0  0

+    3.5652   -1.2528   -0.1144 O   0  5  0

+   -1.1623   -1.6260    0.0000 H   0  0  0

+   -0.6668    2.4457    0.0000 H   0  0  0

+   -2.7723    1.6178    0.0000 H   0  0  0

+    1.2003   -1.9469    0.0000 H   0  0  0

+    1.6948    2.1146    0.0000 H   0  0  0

+   -4.7401    1.0044    0.0000 H   0  0  0

+   -5.8454    0.0731    0.0000 H   0  0  0

+   -4.9141   -1.0322    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

+  7 10  2  0

+  8 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+  6  8  2  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+71400-34-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.1777    0.1326   -0.0060 C   0  0  0

+   -1.1777   -1.2588   -0.0032 C   0  0  0

+    0.0000    0.8131   -0.0054 O   0  0  0

+   -2.3785    0.8227   -0.0038 C   0  0  0

+    0.0000   -1.9393    0.0003 O   0  0  0

+   -2.3785   -1.9489   -0.0033 C   0  0  0

+    1.1777    0.1327   -0.0019 C   0  0  0

+   -3.5747    0.1279    0.0014 C   0  0  0

+    1.1777   -1.2588    0.0009 C   0  0  0

+   -3.5747   -1.2542   -0.0064 C   0  0  0

+    2.3785    0.8227   -0.0017 C   0  0  0

+   -4.8576    0.8664    0.0038 N   0  3  0

+    2.3785   -1.9488    0.0040 C   0  0  0

+    3.5747    0.1279    0.0014 C   0  0  0

+   -5.9116    0.2561    0.0083 O   0  0  0

+   -4.8591    2.0844    0.0013 O   0  5  0

+    3.5746   -1.2541    0.0042 C   0  0  0

+    4.8576    0.8664    0.0011 N   0  3  0

+    5.9116    0.2560    0.0038 O   0  0  0

+    4.8592    2.0844   -0.0018 O   0  5  0

+   -2.3809    1.8601    0.0000 H   0  0  0

+   -2.3809   -2.9863    0.0000 H   0  0  0

+   -4.4738   -1.7718    0.0000 H   0  0  0

+    2.3809    1.8601    0.0000 H   0  0  0

+    2.3809   -2.9862    0.0000 H   0  0  0

+    4.4737   -1.7717    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 11 14  2  0

+ 12 15  2  0

+ 12 16  1  0

+ 13 17  2  0

+ 14 18  1  0

+ 18 19  2  0

+ 18 20  1  0

+  7  9  2  0

+  8 10  1  0

+ 14 17  1  0

+  4 21  1  0

+  6 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 17 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+56602-33-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 43                          1 V2000

+    1.6729    0.1209   -0.0203 P   0  3  0

+    0.3367    1.0002   -0.2034 O   0  0  0

+    1.8486   -0.3020    1.5992 N   0  0  0

+    1.5591   -1.2739   -0.9552 N   0  0  0

+    3.0077    1.0195   -0.5135 N   0  0  0

+   -0.7585    0.1111   -0.0802 N   0  0  0

+    0.8919    0.5169    2.3556 C   0  0  0

+    1.4011   -1.6958    1.7225 C   0  0  0

+    0.8877   -0.8911   -2.2045 C   0  0  0

+    2.9318   -1.6552   -1.3133 C   0  0  0

+    2.5238    2.3795   -0.7857 C   0  0  0

+    3.9043    1.1147    0.6463 C   0  0  0

+   -2.0925    0.4423   -0.0937 C   0  0  0

+   -0.6956   -1.2819    0.0735 N   0  0  0

+   -2.7955   -0.7661    0.0529 C   0  0  0

+   -2.7899    1.6396   -0.2141 C   0  0  0

+   -1.8883   -1.7585    0.1473 N   0  0  0

+   -4.1965   -0.7429    0.0752 C   0  0  0

+   -4.1563    1.6354   -0.1894 C   0  0  0

+   -4.8569    0.4447   -0.0448 C   0  0  0

+    1.5677    1.3064    0.0000 H   0  0  0

+    0.1024    1.1927    0.0000 H   0  0  0

+    0.2161   -0.2726    0.0000 H   0  0  0

+    0.4116   -1.3781    0.0000 H   0  0  0

+    1.0834   -2.6853    0.0000 H   0  0  0

+    2.3906   -2.0135    0.0000 H   0  0  0

+    1.4024    0.0117    0.0000 H   0  0  0

+   -0.0151   -0.3764    0.0000 H   0  0  0

+    0.3730   -1.7939    0.0000 H   0  0  0

+    2.6537   -2.6565    0.0000 H   0  0  0

+    3.9331   -1.9333    0.0000 H   0  0  0

+    3.2099   -0.6539    0.0000 H   0  0  0

+    3.5029    2.7279    0.0000 H   0  0  0

+    2.1754    3.3586    0.0000 H   0  0  0

+    1.5447    2.0311    0.0000 H   0  0  0

+    4.0140    0.0813    0.0000 H   0  0  0

+    4.9377    1.2244    0.0000 H   0  0  0

+    3.7946    2.1481    0.0000 H   0  0  0

+   -2.2734    2.5414    0.0000 H   0  0  0

+   -4.7307   -1.6343    0.0000 H   0  0  0

+   -4.6736    2.5367    0.0000 H   0  0  0

+   -5.8960    0.4573    0.0000 H   0  0  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+ 13 15  2  0

+ 13 16  1  0

+ 14 17  2  0

+ 15 18  1  0

+ 16 19  2  0

+ 18 20  2  0

+ 15 17  1  0

+ 19 20  1  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  7 21  1  0

+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+  8 25  1  0

+  8 26  1  0

+  9 27  1  0

+  9 28  1  0

+  9 29  1  0

+ 10 30  1  0

+ 10 31  1  0

+ 10 32  1  0

+ 11 33  1  0

+ 11 34  1  0

+ 11 35  1  0

+ 12 36  1  0

+ 12 37  1  0

+ 12 38  1  0

+ 16 39  1  0

+ 18 40  1  0

+ 19 41  1  0

+ 20 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+126-98-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.5801   -0.0592   -0.0016 C   0  0  0

+   -0.8500    0.0138   -0.0004 C   0  0  0

+    1.3992    1.2057    0.0007 C   0  0  0

+    1.1858   -1.2439    0.0008 C   0  0  0

+   -1.9845    0.0717    0.0005 N   0  0  0

+    2.2687    0.6426    0.0000 H   0  0  0

+    1.9623    2.0752    0.0000 H   0  0  0

+    0.5297    1.7688    0.0000 H   0  0  0

+    0.6228   -2.1135    0.0000 H   0  0  0

+    2.2204   -1.2967    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  3  0

+  3  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+67-21-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+    1.6005   -0.4025   -0.5158 C   0  0  1

+    0.3947    0.2960    0.1159 C   0  0  0

+    2.8707    0.2242   -0.0010 C   0  0  0

+    1.5804   -1.8285   -0.1633 N   0  0  0

+   -0.8948   -0.3403   -0.4067 C   0  0  0

+    3.4169    1.2643   -0.6504 O   0  0  0

+    3.3973   -0.2095    0.9962 O   0  0  0

+   -2.3244    0.4879    0.3422 S   0  0  0

+   -3.6719   -0.4447   -0.4356 C   0  0  0

+   -5.0161    0.0927    0.0595 C   0  0  0

+    1.6362    0.6665    0.0000 H   0  0  0

+    1.1007    1.0995    0.0000 H   0  0  0

+   -0.2562    1.1448    0.0000 H   0  0  0

+    0.6466   -2.3502    0.0000 H   0  0  0

+    2.4991   -2.3763    0.0000 H   0  0  0

+   -1.6008   -1.1438    0.0000 H   0  0  0

+   -0.2439   -1.1891    0.0000 H   0  0  0

+    3.9142    2.2113    0.0000 H   0  0  0

+   -4.2539   -1.3421    0.0000 H   0  0  0

+   -2.9043   -1.1896    0.0000 H   0  0  0

+   -4.6190    1.0859    0.0000 H   0  0  0

+   -6.0093    0.4898    0.0000 H   0  0  0

+   -5.4132   -0.9005    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  5  8  1  0

+  8  9  1  0

+  9 10  1  0

+  1 11  1  0

+  2 12  1  0

+  2 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1596-84-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+    0.7284   -0.2225   -0.0156 C   0  0  0

+   -0.6098    0.4701    0.0076 C   0  0  0

+    1.8635    0.5039    0.0018 N   0  0  0

+    0.7839   -1.4337   -0.0449 O   0  0  0

+   -1.7260   -0.5760   -0.0188 C   0  0  0

+    3.0765   -0.1239   -0.0193 N   0  0  0

+   -3.0642    0.1166    0.0044 C   0  0  0

+    3.8306    0.4521   -1.1407 C   0  0  0

+    3.7783    0.2722    1.2090 C   0  0  0

+   -4.1947   -0.6068   -0.0129 O   0  0  0

+   -3.1195    1.3231    0.0386 O   0  0  0

+   -0.0478    1.3077    0.0000 H   0  0  0

+   -1.3784    1.1233    0.0000 H   0  0  0

+    1.8173    1.5115    0.0000 H   0  0  0

+   -2.2880   -1.4136    0.0000 H   0  0  0

+   -0.9574   -1.2292    0.0000 H   0  0  0

+    4.4429   -0.3495    0.0000 H   0  0  0

+    4.6322    1.0644    0.0000 H   0  0  0

+    3.2183    1.2537    0.0000 H   0  0  0

+    4.2741   -0.6062    0.0000 H   0  0  0

+    4.6567    0.7680    0.0000 H   0  0  0

+    3.2825    1.1506    0.0000 H   0  0  0

+   -5.0443   -1.1505    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  6  8  1  0

+  6  9  1  0

+  7 10  1  0

+  7 11  2  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  5 15  1  0

+  5 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1646-75-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    0.3652   -0.7191    0.0000 C   0  0  0

+   -1.1418   -0.7157    0.0000 C   0  0  0

+    0.9737    0.9898    0.0000 S   0  0  0

+    0.8736   -1.4415    1.2493 C   0  0  0

+    0.8736   -1.4415   -1.2492 C   0  0  0

+   -1.7791    0.3938    0.0000 N   0  0  0

+    2.7623    0.6873    0.0000 C   0  0  0

+   -3.1951    0.3970    0.0000 O   0  0  0

+   -1.6749   -1.6342    0.0000 H   0  0  0

+    0.0051   -2.0527    0.0000 H   0  0  0

+    1.4848   -2.3100    0.0000 H   0  0  0

+    1.7421   -0.8303    0.0000 H   0  0  0

+    0.0051   -2.0527    0.0000 H   0  0  0

+    1.4848   -2.3100    0.0000 H   0  0  0

+    1.7421   -0.8303    0.0000 H   0  0  0

+    2.5852   -0.3598    0.0000 H   0  0  0

+    3.8094    0.5102    0.0000 H   0  0  0

+    2.9394    1.7344    0.0000 H   0  0  0

+   -4.2571    0.3994    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  3  7  1  0

+  6  8  1  0

+  2  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  5 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+104775-36-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 53                          1 V2000

+   -6.9808   -0.5143   -0.4056 C   0  0  0

+   -6.4044   -0.1836    0.8175 C   0  0  0

+   -6.3250   -0.1996   -1.5845 C   0  0  0

+   -8.1825   -1.1499   -0.4430 O   0  0  0

+   -5.1775    0.4587    0.8504 C   0  0  0

+   -7.0444   -0.4901    1.9776 O   0  0  0

+   -5.1005    0.4417   -1.5446 C   0  0  0

+   -8.5021   -1.3482   -1.8216 C   0  0  0

+   -4.5282    0.7700   -0.3302 C   0  0  0

+   -6.2114   -0.0291    3.0432 C   0  0  0

+   -3.1935    1.4689   -0.2925 C   0  0  0

+   -2.0736    0.4273   -0.2492 C   0  0  0

+   -0.7761    1.1067   -0.2125 N   0  0  0

+    0.3614    0.3851   -0.1710 C   0  0  0

+    1.6961    1.0839   -0.1333 C   0  0  0

+    0.3110   -0.8267   -0.1639 O   0  0  0

+    2.7684    0.0866   -0.0918 N   0  0  0

+    4.1032    0.4974   -0.0521 C   0  0  0

+    5.1181   -0.4463   -0.0128 C   0  0  0

+    4.4141    1.8524   -0.0576 C   0  0  0

+    6.4491   -0.0309    0.0268 C   0  0  0

+    5.7329    2.2636   -0.0183 C   0  0  0

+    6.7503    1.3320    0.0267 C   0  0  0

+    7.5374   -1.0310    0.0693 C   0  0  0

+    8.8226   -0.6272    0.1076 N   0  0  0

+    7.2728   -2.2174    0.0697 O   0  0  0

+    9.9009   -1.6181    0.1497 C   0  0  0

+   -5.8603   -1.1260    0.0000 H   0  0  0

+   -5.6419    1.3852    0.0000 H   0  0  0

+   -4.6021   -0.4670    0.0000 H   0  0  0

+   -9.0485   -0.4676    0.0000 H   0  0  0

+   -9.3827   -1.8946    0.0000 H   0  0  0

+   -7.9557   -2.2288    0.0000 H   0  0  0

+   -5.7096   -0.9359    0.0000 H   0  0  0

+   -5.3046    0.4727    0.0000 H   0  0  0

+   -6.7132    0.8777    0.0000 H   0  0  0

+   -2.4066    2.1433    0.0000 H   0  0  0

+   -3.7748    2.3269    0.0000 H   0  0  0

+   -2.8605   -0.2471    0.0000 H   0  0  0

+   -1.4923   -0.4307    0.0000 H   0  0  0

+   -0.7331    2.1422    0.0000 H   0  0  0

+    2.4831    1.7583    0.0000 H   0  0  0

+    1.1148    1.9419    0.0000 H   0  0  0

+    2.5369   -0.9236    0.0000 H   0  0  0

+    4.8886   -1.4570    0.0000 H   0  0  0

+    3.6537    2.5566    0.0000 H   0  0  0

+    5.9586    3.2751    0.0000 H   0  0  0

+    7.7386    1.6442    0.0000 H   0  0  0

+    9.0481    0.3843    0.0000 H   0  0  0

+    9.1996   -2.3812    0.0000 H   0  0  0

+   10.6640   -2.3194    0.0000 H   0  0  0

+   10.6022   -0.8550    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  9 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 14 16  2  0

+ 15 17  1  0

+ 17 18  1  0

+ 18 19  2  0

+ 18 20  1  0

+ 19 21  1  0

+ 20 22  2  0

+ 21 23  2  0

+ 21 24  1  0

+ 24 25  1  0

+ 24 26  2  0

+ 25 27  1  0

+  7  9  2  0

+ 22 23  1  0

+  3 28  1  0

+  5 29  1  0

+  7 30  1  0

+  8 31  1  0

+  8 32  1  0

+  8 33  1  0

+ 10 34  1  0

+ 10 35  1  0

+ 10 36  1  0

+ 11 37  1  0

+ 11 38  1  0

+ 12 39  1  0

+ 12 40  1  0

+ 13 41  1  0

+ 15 42  1  0

+ 15 43  1  0

+ 17 44  1  0

+ 19 45  1  0

+ 20 46  1  0

+ 22 47  1  0

+ 23 48  1  0

+ 25 49  1  0

+ 27 50  1  0

+ 27 51  1  0

+ 27 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+88-14-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    0.1125    0.0633   -0.0013 C   0  0  0

+   -1.3522    0.0621   -0.0003 C   0  0  0

+    0.9146    1.1695   -0.0001 C   0  0  0

+    0.9065   -1.0277    0.0025 O   0  0  0

+   -2.0257   -1.1068   -0.0017 O   0  0  0

+   -1.9612    1.1148    0.0016 O   0  0  0

+    2.2393    0.7071   -0.0017 C   0  0  0

+    2.1894   -0.6437    0.0001 C   0  0  0

+    0.6116    2.1360    0.0000 H   0  0  0

+   -2.5314   -1.9844    0.0000 H   0  0  0

+    3.0758    1.2782    0.0000 H   0  0  0

+    2.9905   -1.2635    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  7  8  2  0

+  3  9  1  0

+  5 10  1  0

+  7 11  1  0

+  8 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84-58-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.4569    0.6909    0.0024 C   0  0  0

+   -1.4569   -0.6909    0.0012 C   0  0  0

+   -0.1665    1.4207    0.0022 C   0  0  0

+   -2.6938    1.4124   -0.0023 C   0  0  0

+   -0.1665   -1.4207   -0.0001 C   0  0  0

+   -2.6938   -1.4124    0.0018 C   0  0  0

+    1.1039    0.6719    0.0009 C   0  0  0

+   -0.1556    2.6351    0.0028 O   0  0  0

+   -3.6751    1.9847   -0.0060 N   0  0  0

+    1.1039   -0.6719   -0.0002 C   0  0  0

+   -0.1557   -2.6351   -0.0006 O   0  0  0

+   -3.6751   -1.9847    0.0023 N   0  0  0

+    2.6113    1.5331    0.0002 Cl  0  0  0

+    2.6113   -1.5331   -0.0017 Cl  0  0  0

+  1  2  2  0

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+  5 10  1  0

+  5 11  2  0

+  6 12  3  0

+  7 13  1  0

+ 10 14  1  0

+  7 10  2  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+52101-40-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+    0.7536    0.2854    0.0183 C   0  0  0

+   -0.7132    0.2849   -0.0218 C   0  0  0

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+    1.5705   -1.8086    1.0955 C   0  0  0

+   -2.4866    2.0806   -0.0684 N   0  3  0

+   -2.5353   -1.0981    0.9713 C   0  0  0

+   -1.5193   -1.8174   -1.0931 C   0  0  0

+    2.7120    3.4675    0.0769 O   0  0  0

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+    3.4164   -2.1860   -0.9403 C   0  0  0

+    2.4094   -2.9036    1.1163 C   0  0  0

+   -2.7140    3.2772   -0.0728 O   0  0  0

+   -3.4088    1.2854   -0.0955 O   0  5  0

+   -3.3625   -2.2022    0.9421 C   0  0  0

+   -2.3518   -2.9183   -1.1122 C   0  0  0

+    3.3287   -3.0939    0.0997 C   0  0  0

+   -3.2696   -3.1121   -0.0959 C   0  0  0

+    3.1232   -0.2324    0.0000 H   0  0  0

+    0.6000   -2.0912    0.0000 H   0  0  0

+   -3.0795   -0.2463    0.0000 H   0  0  0

+   -0.5471   -2.0940    0.0000 H   0  0  0

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+    1.8720   -3.7597    0.0000 H   0  0  0

+   -4.3365   -1.9320    0.0000 H   0  0  0

+   -1.8100   -3.7716    0.0000 H   0  0  0

+    3.9284   -3.9076    0.0000 H   0  0  0

+   -3.8655   -3.9286    0.0000 H   0  0  0

+  1  2  1  0

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+ 22 33  1  0

+ 23 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+529-19-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.3967    0.3084    0.0030 C   0  0  0

+    0.2016   -0.9530    0.0010 C   0  0  0

+    0.4028    1.4534    0.0023 C   0  0  0

+   -1.8237    0.4276   -0.0002 C   0  0  0

+    1.5771   -1.0605   -0.0016 C   0  0  0

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+    1.7767    1.3314   -0.0003 C   0  0  0

+   -2.9558    0.5221   -0.0027 N   0  0  0

+    2.3631    0.0779   -0.0023 C   0  0  0

+   -0.0358    2.3941    0.0000 H   0  0  0

+    2.0232   -1.9977    0.0000 H   0  0  0

+   -1.5078   -1.6058    0.0000 H   0  0  0

+   -1.2414   -3.0492    0.0000 H   0  0  0

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+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+58430-01-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+    0.9123    0.0995    0.0033 C   0  0  0

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+   -2.0848    2.6915    0.0000 H   0  0  0

+   -3.3964   -2.0520    0.0000 H   0  0  0

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+  1  2  2  0

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+ 21 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+11056-06-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+362372                          1 V2000

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+190357  1  0

+190358  1  0

+191359  1  0

+193360  1  0

+194361  1  0

+194362  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2922-54-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 13                          1 V2000

+   -0.2556   -1.0286    0.2775 C   0  0  0

+   -1.3214    0.0182    0.4757 C   0  0  0

+    0.9084   -0.9349    0.9393 O   0  0  0

+   -0.4508   -1.9549   -0.4733 O   0  0  0

+   -2.5375   -0.3223   -0.3880 C   0  0  0

+   -3.6033    0.7246   -0.1898 C   0  0  0

+   -3.4076    1.6598    0.5743 O   0  0  0

+   -4.6643    0.6392   -0.7931 O   0  0  0

+    9.3310    0.7289   -0.2637 Na  0  3  0

+   -0.6089    0.5275    0.0000 H   0  0  0

+   -1.6998    0.8080    0.0000 H   0  0  0

+    1.7814   -0.8646    0.0000 H   0  0  0

+   -3.2500   -0.8316    0.0000 H   0  0  0

+   -2.1591   -1.1122    0.0000 H   0  0  0

+   -5.5373    0.5689    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  5  6  1  0

+  6  7  2  0

+  6  8  1  0

+  2 10  1  0

+  2 11  1  0

+  3 12  1  0

+  5 13  1  0

+  5 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2782-91-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+   -0.0034   -0.1161   -0.0036 C   0  0  0

+   -1.1419    0.5955   -0.1218 N   0  0  0

+    1.1772    0.5191    0.1345 N   0  0  0

+   -0.0577   -1.8272   -0.0219 S   0  0  0

+   -2.1922    0.4709    0.8919 C   0  0  0

+   -1.3290    1.4937   -1.2639 C   0  0  0

+    2.1895    0.4211   -0.9198 C   0  0  0

+    1.4481    1.3078    1.3391 C   0  0  0

+   -2.2857    1.2586    0.0000 H   0  0  0

+   -2.9799    0.3775    0.0000 H   0  0  0

+   -2.0987   -0.3168    0.0000 H   0  0  0

+   -0.5524    1.6555    0.0000 H   0  0  0

+   -1.4908    2.2703    0.0000 H   0  0  0

+   -2.1056    1.3319    0.0000 H   0  0  0

+    2.1131   -0.3685    0.0000 H   0  0  0

+    2.9791    0.3447    0.0000 H   0  0  0

+    2.2659    1.2107    0.0000 H   0  0  0

+    2.1983    1.0501    0.0000 H   0  0  0

+    1.7058    2.0580    0.0000 H   0  0  0

+    0.6979    1.5655    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109875-50-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.8316   -0.1111    0.0178 C   0  0  0

+   -0.6456   -0.0529    0.0083 C   0  0  0

+    1.5122    0.9913   -0.1845 N   0  0  0

+    1.4457   -1.3116    0.2428 N   0  0  0

+   -1.3835   -1.0765   -0.5878 C   0  0  0

+   -1.3086    1.0233    0.6007 C   0  0  0

+    2.8556    0.9855   -0.1845 C   0  0  0

+    2.8040   -1.3986    0.2578 C   0  0  0

+   -2.7620   -1.0163   -0.5928 C   0  0  0

+   -2.6870    1.0713    0.5888 C   0  0  0

+    3.5473   -0.2334    0.0381 C   0  0  0

+    3.7923    1.9177   -0.3563 N   0  0  0

+    3.4264   -2.5942    0.4819 N   0  0  0

+   -3.4126    0.0557   -0.0086 C   0  0  0

+    4.8576    0.0585   -0.0169 N   0  0  0

+    4.9844    1.3469   -0.2530 C   0  0  0

+   -4.8917    0.1140   -0.0181 N   0  3  0

+   -5.4673    1.0565    0.4955 O   0  0  0

+   -5.5331   -0.7806   -0.5394 O   0  5  0

+    0.8931   -2.1532    0.0000 H   0  0  0

+   -0.9444   -1.9825    0.0000 H   0  0  0

+   -0.8025    1.8936    0.0000 H   0  0  0

+   -3.2749   -1.8827    0.0000 H   0  0  0

+   -3.1320    1.9744    0.0000 H   0  0  0

+    2.8854   -3.4433    0.0000 H   0  0  0

+    4.4323   -2.6381    0.0000 H   0  0  0

+    5.8616    1.8411    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

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+  8 13  1  0

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+ 11 15  1  0

+ 12 16  1  0

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+ 17 18  2  0

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+  8 11  2  0

+ 10 14  1  0

+ 15 16  2  0

+  4 20  1  0

+  5 21  1  0

+  6 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5221-17-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+   -0.6594    0.8778   -0.4862 C   0  0  0

+   -1.8038    1.8218   -0.2212 C   0  0  0

+    0.5529    1.2997    0.3466 C   0  0  0

+   -1.1896   -0.9498    0.0075 Br  0  0  0

+   -2.8424    1.4004    0.2284 O   0  0  0

+    2.0459    0.0682    0.0010 Br  0  0  0

+    0.1477    0.1120    0.0000 H   0  0  0

+   -1.6352    2.9216    0.0000 H   0  0  0

+    1.4046    2.0156    0.0000 H   0  0  0

+    0.0030    2.2669    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  1  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+602-60-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.0002   -0.7172   -0.0025 C   0  0  0

+   -1.2046   -0.0160   -0.0013 C   0  0  0

+    1.2042   -0.0158   -0.0015 C   0  0  0

+    0.0005   -2.1989    0.0014 N   0  3  0

+   -1.2047    1.4506    0.0009 C   0  0  0

+   -2.4423   -0.6940   -0.0027 C   0  0  0

+    1.2040    1.4509    0.0007 C   0  0  0

+    2.4425   -0.6936   -0.0031 C   0  0  0

+   -0.0021   -2.8107   -1.0518 O   0  0  0

+    0.0032   -2.8051    1.0578 O   0  5  0

+   -0.0001    2.1521    0.0019 C   0  0  0

+   -2.4423    2.1288    0.0016 C   0  0  0

+   -3.5972    0.0200   -0.0019 C   0  0  0

+    2.4419    2.1294    0.0012 C   0  0  0

+    3.5969    0.0205   -0.0026 C   0  0  0

+   -3.5972    1.4149    0.0002 C   0  0  0

+    3.5966    1.4159   -0.0005 C   0  0  0

+   -2.4698   -1.7391    0.0000 H   0  0  0

+    2.4703   -1.7387    0.0000 H   0  0  0

+   -0.0001    3.1976    0.0000 H   0  0  0

+   -2.4697    3.1739    0.0000 H   0  0  0

+   -4.5104   -0.4891    0.0000 H   0  0  0

+    2.4691    3.1745    0.0000 H   0  0  0

+    4.5102   -0.4883    0.0000 H   0  0  0

+   -4.5104    1.9240    0.0000 H   0  0  0

+    4.5097    1.9252    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 17 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92-69-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+    0.2555   -0.0001   -0.0019 C   0  0  0

+   -1.2281    0.0002   -0.0019 C   0  0  0

+    0.9539    1.1344   -0.4108 C   0  0  0

+    0.9536   -1.1333    0.4126 C   0  0  0

+   -1.9276   -1.1328   -0.4123 C   0  0  0

+   -1.9273    1.1318    0.4141 C   0  0  0

+    2.3331    1.1313   -0.4093 C   0  0  0

+    2.3324   -1.1305    0.4120 C   0  0  0

+   -3.3080   -1.1269   -0.4103 C   0  0  0

+   -3.3073    1.1266    0.4120 C   0  0  0

+    3.0256   -0.0004   -0.0010 C   0  0  0

+   -3.9966    0.0008   -0.0020 C   0  0  0

+    4.3843   -0.0007   -0.0010 O   0  0  0

+    0.4677    2.0070    0.0000 H   0  0  0

+    0.4674   -2.0059    0.0000 H   0  0  0

+   -1.4428   -2.0062    0.0000 H   0  0  0

+   -1.4425    2.0052    0.0000 H   0  0  0

+    2.8225    2.0021    0.0000 H   0  0  0

+    2.8212   -2.0017    0.0000 H   0  0  0

+   -3.7986   -1.9970    0.0000 H   0  0  0

+   -3.7972    1.9971    0.0000 H   0  0  0

+   -4.9955    0.0014    0.0000 H   0  0  0

+    5.3832   -0.0009    0.0000 H   0  0  0

+  1  2  1  0

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+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

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+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+695-99-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -2.1580   -0.9845   -0.0004 Cl  0  0  0

+   -0.5655   -0.2935   -0.0019 C   0  0  0

+   -0.3964    1.1758    0.0000 C   0  0  0

+    0.5131   -1.0922    0.0007 C   0  0  0

+   -1.3714    1.8996    0.0027 O   0  0  0

+    0.9592    1.7623   -0.0008 C   0  0  0

+    1.8658   -0.5047   -0.0001 C   0  0  0

+    2.0348    0.9633   -0.0033 C   0  0  0

+    2.8417   -1.2279    0.0022 O   0  0  0

+    0.3875   -2.1911    0.0000 H   0  0  0

+    1.0864    2.8610    0.0000 H   0  0  0

+    3.0498    1.4028    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  1  0

+  4  2  2  0

+  5  3  2  0

+  6  3  1  0

+  7  4  1  0

+  8  6  2  0

+  9  7  2  0

+  7  8  1  0

+  4 10  1  0

+  6 11  1  0

+  8 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+122-57-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.8454    0.2585   -0.0009 C   0  0  0

+   -0.5882    0.5846    0.0000 C   0  0  0

+    1.7998    1.2822    0.0004 C   0  0  0

+    1.2630   -1.0769    0.0028 C   0  0  0

+   -1.5082   -0.4083   -0.0012 C   0  0  0

+    3.1419    0.9679   -0.0005 C   0  0  0

+    2.6094   -1.3742    0.0019 C   0  0  0

+   -2.8833   -0.0955   -0.0003 C   0  0  0

+    3.5468   -0.3560   -0.0027 C   0  0  0

+   -3.9075   -1.2009   -0.0017 C   0  0  0

+   -3.2420    1.0647    0.0015 O   0  0  0

+   -0.8950    1.5766    0.0000 H   0  0  0

+    1.4977    2.2756    0.0000 H   0  0  0

+    0.5609   -1.8419    0.0000 H   0  0  0

+   -1.2014   -1.4003    0.0000 H   0  0  0

+    3.8512    1.7262    0.0000 H   0  0  0

+    2.9209   -2.3647    0.0000 H   0  0  0

+    4.5593   -0.5863    0.0000 H   0  0  0

+   -4.6691   -0.4952    0.0000 H   0  0  0

+   -4.6132   -1.9625    0.0000 H   0  0  0

+   -3.1459   -1.9066    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  4  7  1  0

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+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+16757-80-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.3791   -0.3568   -0.0014 C   0  0  0

+   -1.7460   -0.0269   -0.0011 C   0  0  0

+    0.5867    0.6653   -0.0002 C   0  0  0

+    0.0284   -1.7626    0.0032 C   0  0  0

+   -2.1326    1.3332   -0.0001 C   0  0  0

+   -2.7221   -1.0481   -0.0023 C   0  0  0

+    1.9987    0.2878   -0.0005 C   0  0  0

+    0.1775    2.0120    0.0017 C   0  0  0

+    1.3747   -2.0873    0.0025 C   0  0  0

+   -1.0072   -2.7964    0.0079 C   0  0  0

+   -1.1394    2.3380    0.0001 C   0  0  0

+   -3.4964    1.6499    0.0002 C   0  0  0

+   -2.3128   -2.4503   -0.0034 C   0  0  0

+   -4.0719   -0.6902   -0.0020 C   0  0  0

+    2.3572   -1.0837   -0.0020 C   0  0  0

+    3.0022    1.2645    0.0002 C   0  0  0

+    1.2149    3.1051    0.0030 C   0  0  0

+   -4.4393    0.6432   -0.0006 C   0  0  0

+    3.7228   -1.4314   -0.0027 C   0  0  0

+    4.3129    0.8905   -0.0005 C   0  0  0

+    4.6706   -0.4555   -0.0020 C   0  0  0

+    1.6658   -3.1009    0.0000 H   0  0  0

+   -0.7333   -3.8148    0.0000 H   0  0  0

+   -1.4250    3.3532    0.0000 H   0  0  0

+   -3.8030    2.6590    0.0000 H   0  0  0

+   -3.0492   -3.2052    0.0000 H   0  0  0

+   -4.8140   -1.4395    0.0000 H   0  0  0

+    2.7444    2.2871    0.0000 H   0  0  0

+    1.9799    2.3791    0.0000 H   0  0  0

+    1.9409    3.8701    0.0000 H   0  0  0

+    0.4499    3.8311    0.0000 H   0  0  0

+   -5.4632    0.8958    0.0000 H   0  0  0

+    4.0095   -2.4463    0.0000 H   0  0  0

+    5.0654    1.6294    0.0000 H   0  0  0

+    5.6910   -0.7221    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

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+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+27758-60-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -0.0001   -1.2717    0.0101 N   0  0  0

+    1.2095   -0.5725    0.0065 C   0  0  0

+   -1.2104   -0.5737    0.0031 C   0  0  0

+    0.0006   -2.6376    0.0149 N   0  0  0

+    1.7938   -0.1861    1.2059 C   0  0  0

+    1.8335   -0.2670   -1.1968 C   0  0  0

+   -1.8281   -0.2388    1.2018 C   0  0  0

+   -1.7962   -0.2081   -1.2022 C   0  0  0

+    2.9899    0.5045    1.1986 C   0  0  0

+    3.0291    0.4237   -1.1968 C   0  0  0

+   -3.0242    0.4510    1.1912 C   0  0  0

+   -2.9927    0.4817   -1.2055 C   0  0  0

+    3.6056    0.8114   -0.0008 C   0  0  0

+   -3.6075    0.8084   -0.0109 C   0  0  0

+    4.9106    1.5651   -0.0048 C   0  0  0

+   -4.9133    1.5608   -0.0185 C   0  0  0

+   -0.8863   -3.1503    0.0000 H   0  0  0

+    0.8880   -3.1494    0.0000 H   0  0  0

+    1.2549    0.6851    0.0000 H   0  0  0

+    2.3152   -1.1711    0.0000 H   0  0  0

+   -2.3282   -1.1329    0.0000 H   0  0  0

+   -1.2691    0.6703    0.0000 H   0  0  0

+    2.5051    1.4069    0.0000 H   0  0  0

+    3.5715   -0.4454    0.0000 H   0  0  0

+   -3.5477   -0.4295    0.0000 H   0  0  0

+   -2.4964    1.3779    0.0000 H   0  0  0

+    5.4229    0.6780    0.0000 H   0  0  0

+    5.7977    2.0774    0.0000 H   0  0  0

+    4.3983    2.4522    0.0000 H   0  0  0

+   -4.4019    2.4484    0.0000 H   0  0  0

+   -5.8009    2.0722    0.0000 H   0  0  0

+   -5.4247    0.6732    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  2  0

+  8 12  1  0

+  9 13  2  0

+ 11 14  1  0

+ 13 15  1  0

+ 14 16  1  0

+ 10 13  1  0

+ 12 14  2  0

+  4 17  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104-40-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 40                          1 V2000

+    2.6691   -0.6593   -0.0123 C   0  0  0

+    3.2894   -0.3790    1.1914 C   0  0  0

+    3.2918   -0.3397   -1.2045 C   0  0  0

+    1.3147   -1.3199   -0.0246 C   0  0  0

+    4.5333    0.2213    1.2053 C   0  0  0

+    4.5361    0.2608   -1.1960 C   0  0  0

+    0.2238   -0.2472   -0.0046 C   0  0  0

+    5.1604    0.5431    0.0101 C   0  0  0

+   -1.1512   -0.9180   -0.0171 C   0  0  0

+    6.3845    1.1333    0.0211 O   0  0  0

+   -2.2421    0.1547    0.0028 C   0  0  0

+   -3.6172   -0.5160   -0.0097 C   0  0  0

+   -4.7080    0.5567    0.0103 C   0  0  0

+   -6.0831   -0.1140   -0.0022 C   0  0  0

+   -7.1739    0.9587    0.0177 C   0  0  0

+   -8.5490    0.2879    0.0052 C   0  0  0

+    3.7714   -1.4108    0.0000 H   0  0  0

+    2.7843    0.6798    0.0000 H   0  0  0

+    0.4295   -2.0364    0.0000 H   0  0  0

+    1.9265   -2.2804    0.0000 H   0  0  0

+    5.0408   -0.7982    0.0000 H   0  0  0

+    4.0540    1.2925    0.0000 H   0  0  0

+    1.1089    0.4693    0.0000 H   0  0  0

+   -0.3880    0.7133    0.0000 H   0  0  0

+   -2.0363   -1.6345    0.0000 H   0  0  0

+   -0.5394   -1.8785    0.0000 H   0  0  0

+    7.4103    1.6279    0.0000 H   0  0  0

+   -1.3569    0.8712    0.0000 H   0  0  0

+   -2.8539    1.1152    0.0000 H   0  0  0

+   -4.5024   -1.2325    0.0000 H   0  0  0

+   -3.0054   -1.4765    0.0000 H   0  0  0

+   -3.8228    1.2732    0.0000 H   0  0  0

+   -5.3198    1.5172    0.0000 H   0  0  0

+   -6.9683   -0.8305    0.0000 H   0  0  0

+   -5.4713   -1.0745    0.0000 H   0  0  0

+   -6.2887    1.6752    0.0000 H   0  0  0

+   -7.7857    1.9192    0.0000 H   0  0  0

+   -9.0483    1.3114    0.0000 H   0  0  0

+   -9.5725   -0.2114    0.0000 H   0  0  0

+   -8.0497   -0.7356    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 15 16  1  0

+  6  8  2  0

+  2 17  1  0

+  3 18  1  0

+  4 19  1  0

+  4 20  1  0

+  5 21  1  0

+  6 22  1  0

+  7 23  1  0

+  7 24  1  0

+  9 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+ 14 34  1  0

+ 14 35  1  0

+ 15 36  1  0

+ 15 37  1  0

+ 16 38  1  0

+ 16 39  1  0

+ 16 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+83621-06-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 50                          1 V2000

+   -2.7661    2.4054    0.2178 C   0  0  0

+   -3.8190    1.3702    0.1530 C   0  0  0

+   -2.3494    3.0560   -0.9463 C   0  0  0

+   -2.1881    2.7413    1.4429 C   0  0  0

+   -5.1051    1.7143    0.2902 C   0  0  0

+   -3.4809    0.0678   -0.0460 O   0  0  0

+   -1.3659    4.0222   -0.8786 C   0  0  0

+   -3.0662    2.6497   -2.4743 Cl  0  0  0

+   -1.2061    3.7088    1.4972 C   0  0  0

+   -6.0905    0.7267    0.3386 N   0  0  0

+   -5.4894    3.1679    0.3924 C   0  0  0

+   -3.1017   -0.4596    1.2269 C   0  0  0

+   -0.7932    4.3466    0.3397 C   0  0  0

+   -6.7624    0.3002    1.4545 C   0  0  0

+   -6.5685    0.0113   -0.7121 C   0  0  0

+   -2.5902   -1.8911    1.0538 C   0  0  0

+    0.4436    5.5624    0.4169 Cl  0  0  0

+   -7.6184   -0.6592    1.0518 C   0  0  0

+   -7.4795   -0.8149   -0.2727 N   0  0  0

+   -1.4578   -1.8902    0.1821 O   0  0  0

+   -1.0496   -3.1815    0.0670 C   0  0  0

+    0.0442   -3.4961   -0.7265 C   0  0  0

+   -1.7224   -4.1858    0.7471 C   0  0  0

+    0.4579   -4.8089   -0.8418 C   0  0  0

+   -1.3057   -5.4978    0.6292 C   0  0  0

+   -0.2180   -5.8101   -0.1666 C   0  0  0

+    0.3034   -7.4594   -0.3136 Cl  0  0  0

+   16.4190    0.6690    0.0881 N   0  3  0

+   15.6710   -0.2774    0.2568 O   0  0  0

+   17.5396    0.4884   -0.3535 O   0  0  0

+   16.0444    1.7965    0.3563 O   0  5  0

+   -1.6380    2.0210    0.0000 H   0  0  0

+   -1.9115    4.7459    0.0000 H   0  0  0

+   -0.5035    3.1363    0.0000 H   0  0  0

+   -4.6132    3.3995    0.0000 H   0  0  0

+   -5.7210    4.0441    0.0000 H   0  0  0

+   -6.3656    2.9363    0.0000 H   0  0  0

+   -2.1988   -0.5384    0.0000 H   0  0  0

+   -2.6536    0.3282    0.0000 H   0  0  0

+   -7.3490    0.9911    0.0000 H   0  0  0

+   -5.8821   -0.5806    0.0000 H   0  0  0

+   -3.4728   -2.0969    0.0000 H   0  0  0

+   -2.4863   -2.7914    0.0000 H   0  0  0

+   -8.5247   -0.6592    0.0000 H   0  0  0

+    0.6769   -2.8472    0.0000 H   0  0  0

+   -2.6197   -4.0581    0.0000 H   0  0  0

+    1.3548   -4.9392    0.0000 H   0  0  0

+   -1.9375   -6.1475    0.0000 H   0  0  0

+   15.1090   -0.9884    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+ 10 14  1  0

+ 10 15  1  0

+ 12 16  1  0

+ 13 17  1  0

+ 14 18  2  0

+ 15 19  2  0

+ 16 20  1  0

+ 20 21  1  0

+ 21 22  1  0

+ 21 23  2  0

+ 22 24  2  0

+ 23 25  1  0

+ 24 26  1  0

+ 26 27  1  0

+ 28 29  1  0

+ 28 30  2  0

+ 28 31  1  0

+  9 13  2  0

+ 18 19  1  0

+ 25 26  2  0

+  4 32  1  0

+  7 33  1  0

+  9 34  1  0

+ 11 35  1  0

+ 11 36  1  0

+ 11 37  1  0

+ 12 38  1  0

+ 12 39  1  0

+ 14 40  1  0

+ 15 41  1  0

+ 16 42  1  0

+ 16 43  1  0

+ 18 44  1  0

+ 22 45  1  0

+ 23 46  1  0

+ 24 47  1  0

+ 25 48  1  0

+ 29 49  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+14667-55-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.6653    0.7897    0.0019 C   0  0  0

+   -1.1054   -0.5223    0.0007 C   0  0  0

+    0.6297    1.0521    0.0016 N   0  0  0

+   -1.6630    1.9191   -0.0027 C   0  0  0

+   -0.2307   -1.5125   -0.0008 N   0  0  0

+   -2.5824   -0.8217    0.0006 C   0  0  0

+    1.5045    0.0616    0.0001 C   0  0  0

+    1.0646   -1.2500   -0.0011 C   0  0  0

+    2.9815    0.3608   -0.0003 C   0  0  0

+   -0.8854    2.6060    0.0000 H   0  0  0

+   -2.3499    2.6967    0.0000 H   0  0  0

+   -2.4406    1.2322    0.0000 H   0  0  0

+   -2.7885    0.1952    0.0000 H   0  0  0

+   -3.5993   -1.0278    0.0000 H   0  0  0

+   -2.3763   -1.8386    0.0000 H   0  0  0

+    1.7515   -2.0276    0.0000 H   0  0  0

+    3.1875   -0.6561    0.0000 H   0  0  0

+    3.9984    0.5668    0.0000 H   0  0  0

+    2.7755    1.3777    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  7  9  1  0

+  7  8  2  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+823-86-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -2.8632    0.4638   -0.0003 N   0  0  0

+   -3.7031   -0.6763   -0.0024 O   0  0  0

+   -1.4744    0.3085   -0.0005 C   0  0  0

+   -0.6495    1.4257    0.0015 C   0  0  0

+   -0.9164   -0.9637    0.0031 C   0  0  0

+    0.7229    1.2692    0.0013 C   0  0  0

+    0.4562   -1.1142    0.0028 C   0  0  0

+    1.2759    0.0010   -0.0009 C   0  0  0

+    3.0012   -0.1919   -0.0012 Cl  0  0  0

+   -3.2805    1.4181    0.0000 H   0  0  0

+   -4.3209   -1.5149    0.0000 H   0  0  0

+   -1.0653    2.3807    0.0000 H   0  0  0

+   -1.5328   -1.8033    0.0000 H   0  0  0

+    1.3420    2.1068    0.0000 H   0  0  0

+    0.8751   -2.0678    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  5  2  0

+  8  6  2  0

+  9  8  1  0

+  7  8  1  0

+  1 10  1  0

+  2 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+79455-30-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 38                          1 V2000

+    3.3394    0.2345   -0.0733 C   0  0  0

+    2.6430   -1.0205   -0.4278 C   0  0  0

+    4.6357    0.4855   -0.5394 C   0  0  0

+    2.7138    1.1913    0.7265 C   0  0  0

+    1.3953   -1.2505    0.0270 N   0  0  0

+    3.1957   -1.8449   -1.1295 O   0  0  0

+    5.2432    1.6751   -0.1789 C   0  0  0

+    3.3340    2.3093    1.0425 N   0  0  0

+    0.7052   -2.4941   -0.3242 C   0  0  0

+    4.5573    2.5700    0.6227 C   0  0  0

+   -0.6846   -2.5043    0.3153 C   0  0  0

+   -1.4572   -1.3612   -0.1772 N   0  0  0

+   -1.4054   -3.8031   -0.0516 C   0  0  0

+   -2.3976   -0.7958    0.6054 C   0  0  0

+   -3.1772    0.3578    0.1084 C   0  0  0

+   -2.6046   -1.2344    1.7200 O   0  0  0

+   -4.1569    0.9541    0.9116 C   0  0  0

+   -2.9451    0.8742   -1.1668 C   0  0  0

+   -4.8581    2.0313    0.3995 C   0  0  0

+   -3.6392    1.9021   -1.6096 N   0  0  0

+   -4.5718    2.4805   -0.8773 C   0  0  0

+    5.2037   -0.2695    0.0000 H   0  0  0

+    1.7696    1.1570    0.0000 H   0  0  0

+    0.8438   -0.4833    0.0000 H   0  0  0

+    6.1841    1.7609    0.0000 H   0  0  0

+    0.5510   -3.4262    0.0000 H   0  0  0

+    1.5974   -2.8050    0.0000 H   0  0  0

+    4.8843    3.4564    0.0000 H   0  0  0

+   -0.2445   -1.6683    0.0000 H   0  0  0

+   -0.8071   -0.6756    0.0000 H   0  0  0

+   -2.2315   -3.3446    0.0000 H   0  0  0

+   -1.8639   -4.6292    0.0000 H   0  0  0

+   -0.5793   -4.2616    0.0000 H   0  0  0

+   -4.8148    0.2760    0.0000 H   0  0  0

+   -2.0038    0.9551    0.0000 H   0  0  0

+   -5.8029    2.0268    0.0000 H   0  0  0

+   -4.7818    3.4017    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+  9 11  1  0

+ 11 12  1  0

+ 11 13  1  0

+ 12 14  1  0

+ 14 15  1  0

+ 14 16  2  0

+ 15 17  1  0

+ 15 18  2  0

+ 17 19  2  0

+ 18 20  1  0

+ 19 21  1  0

+  8 10  2  0

+ 20 21  2  0

+  3 22  1  0

+  4 23  1  0

+  5 24  1  0

+  7 25  1  0

+  9 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 21 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+606-35-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -1.0414   -0.0098    0.0861 C   0  0  0

+   -0.3375   -1.2055    0.0740 C   0  0  0

+   -0.3559    1.1960    0.0762 C   0  0  0

+   -2.4003   -0.0201    0.1020 O   0  0  0

+    1.0435   -1.1923    0.0521 C   0  0  0

+   -1.0659   -2.4940    0.0850 N   0  3  0

+    1.0255    1.2038    0.0543 C   0  0  0

+   -1.1038    2.4734    0.0886 N   0  3  0

+   -2.8296    0.0163   -1.2605 C   0  0  0

+    1.7246    0.0112    0.0423 C   0  0  0

+   -0.7023   -3.4052   -0.6368 O   0  0  0

+   -2.0288   -2.6431    0.8158 O   0  5  0

+   -0.7593    3.3879   -0.6384 O   0  0  0

+   -2.0637    2.6099    0.8259 O   0  5  0

+    3.2046    0.0225    0.0193 N   0  3  0

+    3.8055    1.0819    0.0106 O   0  0  0

+    3.8215   -1.0277    0.0091 O   0  5  0

+    1.5695   -2.0846    0.0000 H   0  0  0

+    1.5379    2.1040    0.0000 H   0  0  0

+   -2.7421    1.0484    0.0000 H   0  0  0

+   -3.8617    0.1038    0.0000 H   0  0  0

+   -2.9171   -1.0158    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  6 12  1  0

+  8 13  2  0

+  8 14  1  0

+ 10 15  1  0

+ 15 16  2  0

+ 15 17  1  0

+  7 10  2  0

+  5 18  1  0

+  7 19  1  0

+  9 20  1  0

+  9 21  1  0

+  9 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+316-49-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.0472   -0.1508   -0.0023 C   0  0  0

+   -1.4641   -0.5431   -0.0018 C   0  0  0

+    0.2856    1.2749   -0.0007 C   0  0  0

+    0.9553   -1.1060    0.0013 C   0  0  0

+   -2.4569    0.4588    0.0003 C   0  0  0

+   -1.8361   -1.8885   -0.0030 C   0  0  0

+    1.6150    1.6814   -0.0007 C   0  0  0

+   -0.7947    2.2600    0.0015 C   0  0  0

+    2.2943   -0.7031    0.0007 C   0  0  0

+   -2.0832    1.8697    0.0014 C   0  0  0

+   -3.8075    0.0826    0.0008 C   0  0  0

+   -3.1707   -2.2260   -0.0020 C   0  0  0

+    2.6308    0.7223   -0.0022 C   0  0  0

+    3.3402   -1.6474    0.0050 C   0  0  0

+   -4.1477   -1.2387   -0.0007 C   0  0  0

+   -4.8835    1.1377    0.0036 C   0  0  0

+    3.9897    1.0980   -0.0023 C   0  0  0

+    4.6299   -1.2192    0.0048 C   0  0  0

+    4.9506    0.1374   -0.0038 C   0  0  0

+    0.7118   -2.1256    0.0000 H   0  0  0

+   -1.1031   -2.6379    0.0000 H   0  0  0

+    1.8540    2.7021    0.0000 H   0  0  0

+   -0.5633    3.2824    0.0000 H   0  0  0

+   -2.8374    2.5978    0.0000 H   0  0  0

+   -3.4518   -3.2359    0.0000 H   0  0  0

+    3.1248   -2.6733    0.0000 H   0  0  0

+   -5.1596   -1.5123    0.0000 H   0  0  0

+   -4.1496    1.8862    0.0000 H   0  0  0

+   -5.6320    1.8716    0.0000 H   0  0  0

+   -5.6174    0.3892    0.0000 H   0  0  0

+    4.2569    2.1116    0.0000 H   0  0  0

+    5.4032   -1.9269    0.0000 H   0  0  0

+    5.9590    0.4238    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  2  0

+ 11 16  1  0

+ 13 17  1  0

+ 14 18  2  0

+ 17 19  2  0

+  8 10  2  0

+  9 13  2  0

+ 12 15  1  0

+ 18 19  1  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+125-33-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    0.5145    0.0563    0.4137 C   0  0  0

+   -0.9405    0.0573    0.0212 C   0  0  0

+    1.1882   -1.1461   -0.1813 C   0  0  0

+    1.1622    1.3181   -0.0784 C   0  0  0

+    0.6270   -0.0037    1.9384 C   0  0  0

+   -1.4411   -0.9522   -0.7799 C   0  0  0

+   -1.7757    1.0644    0.4667 C   0  0  0

+    2.4109   -1.0844   -0.7180 N   0  0  0

+    0.6035   -2.2086   -0.1753 O   0  0  0

+    2.3858    1.3273   -0.6164 N   0  0  0

+    0.5552    2.3638    0.0158 O   0  0  0

+   -0.1821   -1.1916    2.4630 C   0  0  0

+   -2.7755   -0.9512   -1.1399 C   0  0  0

+   -3.1106    1.0654    0.1065 C   0  0  0

+    3.2041    0.1339   -0.7618 C   0  0  0

+   -3.6097    0.0592   -0.6990 C   0  0  0

+    1.4586   -0.5273    0.0000 H   0  0  0

+    1.1204    0.8462    0.0000 H   0  0  0

+   -0.9234   -1.7875    0.0000 H   0  0  0

+   -1.3575    1.9537    0.0000 H   0  0  0

+    2.9009   -1.9362    0.0000 H   0  0  0

+    2.8406    2.1984    0.0000 H   0  0  0

+   -0.9943   -0.6384    0.0000 H   0  0  0

+   -0.7353   -2.0038    0.0000 H   0  0  0

+    0.6301   -1.7448    0.0000 H   0  0  0

+   -3.1947   -1.8400    0.0000 H   0  0  0

+   -3.6283    1.9007    0.0000 H   0  0  0

+    3.9506   -0.5052    0.0000 H   0  0  0

+    3.9351    0.7906    0.0000 H   0  0  0

+   -4.5859   -0.0534    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  8  1  0

+  3  9  2  0

+  4 10  1  0

+  4 11  2  0

+  5 12  1  0

+  6 13  2  0

+  7 14  1  0

+  8 15  1  0

+ 13 16  1  0

+ 10 15  1  0

+ 14 16  2  0

+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105-39-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+   -0.1747    0.0040   -0.0007 C   0  0  0

+   -1.4309    0.4770    0.0004 O   0  0  0

+    0.9903    0.9600    0.0015 C   0  0  0

+    0.0220   -1.1881    0.0016 O   0  0  0

+   -2.5534   -0.4441   -0.0017 C   0  0  0

+    2.5332    0.0271   -0.0006 Cl  0  0  0

+   -3.8626    0.3476    0.0001 C   0  0  0

+    1.6681    1.8386    0.0000 H   0  0  0

+    0.1939    1.7328    0.0000 H   0  0  0

+   -3.2312   -1.3227    0.0000 H   0  0  0

+   -1.7571   -1.2169    0.0000 H   0  0  0

+   -3.2884    1.2971    0.0000 H   0  0  0

+   -4.8121    0.9218    0.0000 H   0  0  0

+   -4.4368   -0.6019    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  3  8  1  0

+  3  9  1  0

+  5 10  1  0

+  5 11  1  0

+  7 12  1  0

+  7 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+583-78-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.6222    0.9198    0.0019 C   0  0  0

+   -1.2260   -0.3302    0.0006 C   0  0  0

+    0.7611    1.0192    0.0017 C   0  0  0

+   -1.3855    2.0444   -0.0022 O   0  0  0

+   -0.4476   -1.4728   -0.0010 C   0  0  0

+   -2.9573   -0.4586    0.0003 Cl  0  0  0

+    1.5354   -0.1263    0.0002 C   0  0  0

+    0.9310   -1.3713   -0.0012 C   0  0  0

+    3.2670   -0.0028   -0.0001 Cl  0  0  0

+    1.2148    1.9528    0.0000 H   0  0  0

+   -1.9684    2.9032    0.0000 H   0  0  0

+   -0.8987   -2.4076    0.0000 H   0  0  0

+    1.5138   -2.2302    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  7  8  1  0

+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  8 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+25082-33-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+   -0.2956   -0.0514   -0.0020 C   0  0  0

+   -1.7326   -0.3544   -0.0017 C   0  0  0

+    0.1227    1.3522    0.0003 C   0  0  0

+    0.6476   -1.0650    0.0013 C   0  0  0

+   -2.6617    0.7096    0.0009 C   0  0  0

+   -2.2061   -1.6658   -0.0033 C   0  0  0

+    1.4744    1.6771   -0.0005 C   0  0  0

+   -0.8947    2.4023    0.0028 C   0  0  0

+    2.0085   -0.7439    0.0014 C   0  0  0

+   -2.2064    2.0929    0.0031 C   0  0  0

+   -4.0286    0.3902    0.0017 C   0  0  0

+   -3.5020   -1.8983   -0.0025 N   0  0  0

+    2.4305    0.6586   -0.0033 C   0  0  0

+    2.9955   -1.7496    0.0055 C   0  0  0

+   -4.3974   -0.9246   -0.0001 C   0  0  0

+    3.8096    0.9515   -0.0036 C   0  0  0

+    4.3087   -1.4000    0.0062 C   0  0  0

+    4.7107   -0.0653   -0.0060 C   0  0  0

+    0.3432   -2.0675    0.0000 H   0  0  0

+   -1.5304   -2.4665    0.0000 H   0  0  0

+    1.7745    2.6809    0.0000 H   0  0  0

+   -0.6003    3.4078    0.0000 H   0  0  0

+   -2.9146    2.8650    0.0000 H   0  0  0

+   -4.7530    1.1471    0.0000 H   0  0  0

+    2.7188   -2.7601    0.0000 H   0  0  0

+   -5.4163   -1.1686    0.0000 H   0  0  0

+    4.1374    1.9466    0.0000 H   0  0  0

+    5.0375   -2.1527    0.0000 H   0  0  0

+    5.7340    0.1596    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  2  0

+ 13 16  1  0

+ 14 17  2  0

+ 16 18  2  0

+  8 10  2  0

+  9 13  2  0

+ 12 15  1  0

+ 17 18  1  0

+  4 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1120-71-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.5526   -0.0954    0.0653 S   0  0  0

+    0.7398   -1.2750    0.6202 C   0  0  0

+    0.2880    0.9418   -0.7093 O   0  0  0

+   -1.3798   -0.6553   -0.9454 O   0  0  0

+   -1.0762    0.6619    1.1477 O   0  0  0

+    2.0120   -0.6078    0.0243 C   0  0  0

+    1.6116    0.8739   -0.1435 C   0  0  0

+   -0.0163   -1.9315    0.0000 H   0  0  0

+    1.3044   -2.1020    0.0000 H   0  0  0

+    2.4111   -1.5261    0.0000 H   0  0  0

+    2.9570   -0.2768    0.0000 H   0  0  0

+    2.6003    1.0323    0.0000 H   0  0  0

+    1.5578    1.8737    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  6  7  1  0

+  2  8  1  0

+  2  9  1  0

+  6 10  1  0

+  6 11  1  0

+  7 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4543-63-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    1.7099   -0.1024   -0.0560 C   0  0  0

+    0.4872    0.3774   -0.3581 N   0  0  0

+    2.7766    0.7214   -0.0587 N   0  0  0

+    1.8499   -1.2779    0.2240 O   0  0  0

+   -0.4768   -0.3671   -0.3557 O   0  0  0

+    4.1056    0.1999    0.2698 C   0  0  0

+   -1.6950    0.1125   -0.0547 C   0  0  0

+   -2.7617   -0.7113   -0.0520 N   0  0  0

+   -1.8353    1.2894    0.2153 O   0  0  0

+   -4.0903   -0.1884    0.2763 C   0  0  0

+    0.3479    1.3526    0.0000 H   0  0  0

+    2.6373    1.6966    0.0000 H   0  0  0

+    3.7458   -0.7171    0.0000 H   0  0  0

+    5.0226   -0.1599    0.0000 H   0  0  0

+    4.4654    1.1169    0.0000 H   0  0  0

+   -2.6229   -1.6866    0.0000 H   0  0  0

+   -3.7295    0.7283    0.0000 H   0  0  0

+   -5.0070    0.1724    0.0000 H   0  0  0

+   -4.4511   -1.1051    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  7  8  1  0

+  7  9  2  0

+  8 10  1  0

+  2 11  1  0

+  3 12  1  0

+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+  8 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+74339-99-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 44                          1 V2000

+    0.3079    0.0118    0.0024 C   0  0  0

+   -0.8222   -0.7889    0.0009 C   0  0  0

+   -0.0477    1.4219    0.0038 C   0  0  0

+    1.6269   -0.4578   -0.0028 C   0  0  0

+   -1.9870    0.1126   -0.0008 C   0  0  0

+   -0.6079   -2.1840    0.0016 C   0  0  0

+   -1.5250    1.4516    0.0017 C   0  0  0

+    0.9606    2.3368    0.0057 C   0  0  0

+    2.6875    0.5584   -0.0015 C   0  0  0

+    1.8376   -1.8264   -0.0082 C   0  0  0

+   -3.3604   -0.1347   -0.0048 C   0  0  0

+    0.7232   -2.6871    0.0018 C   0  0  0

+   -1.6864   -3.0818    0.0026 C   0  0  0

+   -2.4439    2.4954    0.0017 C   0  0  0

+    2.3183    1.9260    0.0049 C   0  0  0

+    4.0342    0.2011   -0.0093 C   0  0  0

+   -4.2556    0.9118   -0.0059 C   0  0  0

+    0.9211   -4.0835    0.0019 C   0  0  0

+   -1.4520   -4.4224    0.0031 C   0  0  0

+   -3.8023    2.2264   -0.0014 C   0  0  0

+    3.3328    2.8985    0.0064 C   0  0  0

+    5.0018    1.1810   -0.0072 C   0  0  0

+   -0.1493   -4.9204    0.0025 C   0  0  0

+   -4.6955    3.2507   -0.0016 O   0  0  0

+    4.6431    2.5231    0.0028 C   0  0  0

+    0.7307    3.3575    0.0000 H   0  0  0

+    2.8092   -2.2147    0.0000 H   0  0  0

+   -3.7118   -1.1202    0.0000 H   0  0  0

+   -2.6686   -2.7213    0.0000 H   0  0  0

+   -2.1081    3.4863    0.0000 H   0  0  0

+    4.3094   -0.8083    0.0000 H   0  0  0

+   -5.2835    0.7165    0.0000 H   0  0  0

+    1.8915   -4.4747    0.0000 H   0  0  0

+   -2.2594   -5.0879    0.0000 H   0  0  0

+    3.0814    3.9142    0.0000 H   0  0  0

+    6.0132    0.9131    0.0000 H   0  0  0

+    0.0062   -5.9551    0.0000 H   0  0  0

+   -5.3832    4.0393    0.0000 H   0  0  0

+    5.3895    3.2563    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  6 12  2  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 11 17  2  0

+ 12 18  1  0

+ 13 19  2  0

+ 14 20  2  0

+ 15 21  1  0

+ 16 22  2  0

+ 18 23  2  0

+ 20 24  1  0

+ 21 25  2  0

+  5  7  2  0

+  9 15  2  0

+ 10 12  1  0

+ 17 20  1  0

+ 19 23  1  0

+ 22 25  1  0

+  8 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+ 24 38  1  0

+ 25 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55256-55-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 56                          1 V2000

+    3.0125    0.1677   -0.1146 C   0  0  0

+    2.2945   -0.9756    0.1664 C   0  0  0

+    4.4998    0.4288   -0.2264 C   0  0  1

+    2.3584    1.3705   -0.3661 C   0  0  0

+    0.8957   -0.9234    0.1847 C   0  0  0

+    2.9386   -2.1419    0.4227 O   0  0  0

+    4.5275    1.8159   -0.9421 C   0  0  1

+    5.0400    0.7865    1.1456 C   0  0  0

+    0.9685    1.4181   -0.3342 C   0  0  0

+    3.2493    2.3714   -0.6016 O   0  0  0

+    0.2155    0.2844   -0.0380 C   0  0  0

+    0.0950   -2.1417    0.4161 C   0  0  0

+    3.2250   -2.7421   -0.8421 C   0  0  0

+    5.5407    2.5064   -0.1857 O   0  0  0

+    5.5978    1.9739    1.0553 C   0  0  0

+   -1.1145    0.4065    0.0351 O   0  0  0

+   -1.3338   -1.9982    0.0611 C   0  0  0

+    0.5683   -3.1724    0.8600 O   0  0  0

+   -1.8408   -0.7043   -0.1239 C   0  0  0

+   -2.1501   -3.1232   -0.0877 C   0  0  0

+   -3.1831   -0.5736   -0.4907 C   0  0  0

+   -3.4785   -2.9591   -0.4460 C   0  0  0

+   -1.6457   -4.3659    0.1175 O   0  0  0

+   -3.9806   -1.6852   -0.6485 C   0  0  0

+   -3.7639    0.7986   -0.7164 C   0  0  0

+   -4.3338    1.3338    0.5987 C   0  0  0

+   -4.9234    2.7269    0.3696 C   0  0  0

+   -5.4933    3.2621    1.6847 C   0  0  0

+   -3.8268    3.6687   -0.1318 C   0  0  0

+   -5.9661    2.6485   -0.6045 O   0  0  0

+    4.8763   -0.5156    0.0000 H   0  0  0

+    5.4215    1.3318    0.0000 H   0  0  0

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+   -4.1011   -3.7628    0.0000 H   0  0  0

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+   -2.7474    0.8145    0.0000 H   0  0  0

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+   -6.2344    3.9581    0.0000 H   0  0  0

+   -6.1893    2.5210    0.0000 H   0  0  0

+   -3.1644    2.8975    0.0000 H   0  0  0

+   -3.0556    4.3311    0.0000 H   0  0  0

+   -4.4892    4.4399    0.0000 H   0  0  0

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+ 28 48  1  0

+ 29 49  1  0

+ 29 50  1  0

+ 29 51  1  0

+ 30 52  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13177-31-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+    1.5318   -0.0610    0.0157 C   0  0  0

+    0.2550   -0.7735    0.0109 C   0  0  0

+    1.3512    1.2193   -0.0036 C   0  0  0

+    2.8168   -0.7492    0.0452 C   0  0  0

+   -0.7480    0.3020   -0.0143 C   0  0  0

+    0.3010   -2.0823    0.0290 C   0  0  0

+   -0.1000    1.4611   -0.0232 C   0  0  0

+    2.5703    2.0502   -0.0004 C   0  0  0

+    2.7657   -2.2209    0.0693 C   0  0  0

+    3.9011   -0.0116    0.0474 C   0  0  0

+   -2.2188    0.2808   -0.0287 C   0  0  0

+    1.5819   -2.8070    0.0536 C   0  0  0

+   -0.8723    2.7174   -0.0492 C   0  0  0

+    3.7522    1.4603    0.0216 C   0  0  0

+   -2.9003    1.4054   -0.0508 C   0  0  0

+   -2.8754   -0.9045   -0.0188 N   0  3  0

+   -2.1859    2.6935   -0.0622 C   0  0  0

+   -2.5463   -1.7894   -0.7883 O   0  0  0

+   -3.7946   -1.0850    0.7596 O   0  5  0

+   -0.6007   -2.6296    0.0000 H   0  0  0

+    2.4990    3.1025    0.0000 H   0  0  0

+    3.6521   -2.7926    0.0000 H   0  0  0

+    4.8570   -0.4573    0.0000 H   0  0  0

+    1.5528   -3.8614    0.0000 H   0  0  0

+   -0.3660    3.6427    0.0000 H   0  0  0

+    4.6201    2.0596    0.0000 H   0  0  0

+   -3.9549    1.3851    0.0000 H   0  0  0

+   -2.7294    3.5975    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111901-39-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+   -0.9485   -0.2093    0.0888 C   0  0  0

+   -1.8374   -1.3256    0.5410 C   0  0  1

+    0.4291   -0.4056   -0.0989 C   0  0  0

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+   -3.2479   -0.9663    0.9690 C   0  0  2

+   -2.9624   -1.5381   -0.3079 O   0  0  0

+    1.2707    0.7369   -0.1258 C   0  0  0

+    1.0284   -1.6608   -0.3403 C   0  0  0

+   -2.9595    1.2389   -0.2138 C   0  0  2

+   -0.6432    2.1203   -0.4086 C   0  0  0

+   -3.6302    0.4963    0.9248 C   0  0  1

+    2.7149    0.5604    0.0340 C   0  0  0

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+    0.2290   -2.8409   -0.8295 C   0  0  0

+   -3.5021    0.8284   -1.4675 O   0  0  0

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+    3.2357   -0.7536    0.0298 C   0  0  0

+    3.5783    1.6458    0.1903 C   0  0  0

+    4.6065   -0.9475    0.2443 C   0  0  0

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+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+580-17-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -0.2840    0.6531   -0.0028 C   0  0  0

+   -0.4945   -0.7486   -0.0009 C   0  0  0

+    1.0327    1.1468   -0.0024 C   0  0  0

+   -1.3886    1.5212    0.0007 C   0  0  0

+    0.5502   -1.5823    0.0017 N   0  0  0

+   -1.8117   -1.2409   -0.0014 C   0  0  0

+    2.0690    0.2323   -0.0001 C   0  0  0

+   -2.6488    1.0066    0.0059 C   0  0  0

+    1.7825   -1.1382    0.0026 C   0  0  0

+   -2.8582   -0.3713   -0.0036 C   0  0  0

+    3.3945    0.6728    0.0001 N   0  0  0

+    1.2223    2.1759    0.0000 H   0  0  0

+   -1.2434    2.5575    0.0000 H   0  0  0

+   -1.9865   -2.2726    0.0000 H   0  0  0

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+    2.5723   -1.8247    0.0000 H   0  0  0

+   -3.8363   -0.7432    0.0000 H   0  0  0

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+ 11 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112965-21-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 70 73                          1 V2000

+   -0.0631   -1.8565   -1.2229 C   0  0  2

+   -0.9772   -2.2687   -0.0343 C   0  0  1

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+ 30 69  1  0

+ 30 70  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2498-76-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.0984    0.1197   -0.0020 C   0  0  0

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+ 15 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5910-89-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.5564    0.6919    0.0019 C   0  0  0

+   -0.5565   -0.6919    0.0007 C   0  0  0

+    0.5878    1.3525    0.0014 N   0  0  0

+   -1.8615    1.4455   -0.0027 C   0  0  0

+    0.5878   -1.3525   -0.0008 N   0  0  0

+   -1.8615   -1.4455    0.0008 C   0  0  0

+    1.7323    0.6917   -0.0001 C   0  0  0

+    1.7323   -0.6917   -0.0013 C   0  0  0

+   -1.3543    2.3239    0.0000 H   0  0  0

+   -2.7399    1.9527    0.0000 H   0  0  0

+   -2.3687    0.5671    0.0000 H   0  0  0

+   -2.3688   -0.5671    0.0000 H   0  0  0

+   -2.7399   -1.9528    0.0000 H   0  0  0

+   -1.3542   -2.3239    0.0000 H   0  0  0

+    2.6108    1.1989    0.0000 H   0  0  0

+    2.6108   -1.1989    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  7  8  2  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97-41-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 34                          1 V2000

+    1.0053   -0.2391   -0.1306 C   0  0  0

+   -0.1893    0.1420    0.7461 C   0  0  0

+    0.3487    1.1340   -0.2871 C   0  0  0

+    2.2772   -0.0999    0.6654 C   0  0  0

+   -1.4354   -0.5148    0.2104 C   0  0  0

+    1.1189    2.3488    0.2343 C   0  0  0

+   -0.4940    1.3754   -1.5410 C   0  0  0

+    3.4229   -0.4516    0.1363 C   0  0  0

+   -2.6380    0.0308    0.4507 O   0  0  0

+   -1.3519   -1.5326   -0.4354 O   0  0  0

+    4.6949   -0.3124    0.9324 C   0  0  0

+    3.4688   -0.9953   -1.2684 C   0  0  0

+   -3.8386   -0.6021   -0.0655 C   0  0  0

+   -5.0640    0.2157    0.3475 C   0  0  0

+    0.9096   -1.1940    0.0000 H   0  0  0

+   -0.8638    0.8246    0.0000 H   0  0  0

+    2.3677    0.8555    0.0000 H   0  0  0

+    1.9294    1.8349    0.0000 H   0  0  0

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+    0.3084    2.8627    0.0000 H   0  0  0

+   -0.2297    2.2980    0.0000 H   0  0  0

+   -1.4166    1.6397    0.0000 H   0  0  0

+   -0.7583    0.4528    0.0000 H   0  0  0

+    4.7993   -1.2664    0.0000 H   0  0  0

+    5.6489   -0.2080    0.0000 H   0  0  0

+    4.5905    0.6416    0.0000 H   0  0  0

+    2.5125   -1.0760    0.0000 H   0  0  0

+    3.5495   -1.9516    0.0000 H   0  0  0

+    4.4251   -0.9146    0.0000 H   0  0  0

+   -4.4957   -1.3015    0.0000 H   0  0  0

+   -3.2572   -1.3656    0.0000 H   0  0  0

+   -4.5313    1.0139    0.0000 H   0  0  0

+   -5.8622    0.7484    0.0000 H   0  0  0

+   -5.5967   -0.5825    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  2  3  1  0

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+ 13 30  1  0

+ 13 31  1  0

+ 14 32  1  0

+ 14 33  1  0

+ 14 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+604-75-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+    1.4627   -3.8689    0.3751 Cl  0  0  0

+    0.3057   -2.6374   -0.0231 C   0  0  0

+    0.5835   -1.3176    0.2517 C   0  0  0

+   -0.8953   -2.9828   -0.6229 C   0  0  0

+   -0.3433   -0.3129   -0.0665 C   0  0  0

+   -1.8144   -2.0075   -0.9405 C   0  0  0

+    0.0184    1.0760    0.2572 C   0  0  0

+   -1.5513   -0.6639   -0.6654 C   0  0  0

+   -0.7892    1.9536    0.7378 N   0  0  0

+    1.4181    1.4945    0.0115 C   0  0  0

+   -2.5232    0.2602   -1.0180 N   0  0  0

+   -2.1923    1.6445    1.0104 C   0  0  0

+    1.9130    1.5531   -1.2909 C   0  0  0

+    2.2447    1.8372    1.0817 C   0  0  0

+   -2.8790    1.3140   -0.2867 C   0  0  0

+   -2.2703    0.5214    1.8904 O   0  0  0

+    3.2177    1.9437   -1.5134 C   0  0  0

+    3.5473    2.2261    0.8465 C   0  0  0

+   -3.7802    2.0261   -0.6762 O   0  0  0

+    4.0342    2.2767   -0.4477 C   0  0  0

+    1.5228   -1.0588    0.0000 H   0  0  0

+   -1.1528   -3.9224    0.0000 H   0  0  0

+   -2.7504   -2.2779    0.0000 H   0  0  0

+   -3.3444   -0.2640    0.0000 H   0  0  0

+   -2.5105    2.5654    0.0000 H   0  0  0

+    2.1107    0.5991    0.0000 H   0  0  0

+    1.9183    2.7552    0.0000 H   0  0  0

+   -2.3378   -0.4505    0.0000 H   0  0  0

+    3.5418    1.0249    0.0000 H   0  0  0

+    3.3568    3.1816    0.0000 H   0  0  0

+    4.9793    2.5134    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

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+  7  5  1  0

+  8  5  2  0

+  9  7  2  0

+ 10  7  1  0

+ 11  8  1  0

+ 12  9  1  0

+ 13 10  2  0

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+ 20 17  2  0

+  6  8  1  0

+ 12 15  1  0

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+ 13 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 20 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+74-97-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  5  4                          1 V2000

+   -0.6629   -0.9597    0.0000 C   0  0  0

+   -2.0622    0.1773    0.0000 Cl  0  0  0

+    1.0146    0.0656    0.0000 Br  0  0  0

+   -1.6725   -1.9488    0.0000 H   0  0  0

+    0.2058   -2.0746    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3083-23-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+    0.2013    0.0010    0.0952 C   0  0  0

+   -0.8535    0.0059    1.2035 C   0  0  0

+    1.6328   -0.9546    0.6321 Cl  0  0  0

+   -0.4940   -0.7428   -1.3929 Cl  0  0  0

+    0.7080    1.6945   -0.2598 Cl  0  0  0

+   -2.0682    0.8168    0.7478 C   0  0  0

+   -2.0499   -0.6119    0.7251 O   0  0  0

+   -0.6029   -1.0360    0.0000 H   0  0  0

+   -1.6626    1.8087    0.0000 H   0  0  0

+   -3.1210    1.0167    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+  2  7  1  0

+  6  7  1  0

+  2  8  1  0

+  6  9  1  0

+  6 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107-35-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.9329    0.0000   -0.6840 C   0  0  0

+   -0.7194    0.0000    0.0648 S   0  0  0

+    1.9928    0.0000    0.4194 C   0  0  0

+   -1.6469    0.0000   -1.1419 O   0  0  0

+   -1.0122   -1.2434    0.6872 O   0  0  0

+   -1.0122    1.2434    0.6872 O   0  0  0

+    3.3308    0.0000   -0.1869 N   0  0  0

+    1.4119    0.8297    0.0000 H   0  0  0

+    0.4539    0.8297    0.0000 H   0  0  0

+    2.4718    0.8297    0.0000 H   0  0  0

+    1.5138    0.8297    0.0000 H   0  0  0

+   -2.6050    0.0000    0.0000 H   0  0  0

+    3.8098   -0.8297    0.0000 H   0  0  0

+    3.8098    0.8297    0.0000 H   0  0  0

+  1  2  1  0

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+  2  4  1  0

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+  3  7  1  0

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+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  7 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+23491-44-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 61                          1 V2000

+    0.7834    0.2192    0.1595 C   0  0  0

+   -0.6322    0.6451    0.1372 C   0  0  0

+    1.7618    0.8206   -0.4726 N   0  0  0

+    1.2701   -0.8588    0.8479 N   0  0  0

+   -1.6415   -0.3081    0.0668 C   0  0  0

+   -0.9521    2.0074    0.1928 C   0  0  0

+    2.9264    0.1687   -0.2363 C   0  0  0

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+   -2.9757    0.1030    0.0461 C   0  0  0

+   -2.2555    2.4140    0.1729 C   0  0  0

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+    3.6457   -1.7664    1.0267 C   0  0  0

+   -3.2784    1.4765    0.0969 C   0  0  0

+   -4.1540   -0.5651   -0.0168 N   0  0  0

+    5.2416   -0.4809   -0.2328 C   0  0  0

+    4.9405   -1.5523    0.6065 C   0  0  0

+   -4.6555    1.5682    0.0612 N   0  0  0

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+   -8.3460   -1.4296   -0.9520 C   0  0  0

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+  -10.5812   -1.0667   -0.2261 O   0  0  0

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+   -6.3555   -1.8603    0.0000 H   0  0  0

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+  -11.5547   -1.3102    0.0000 H   0  0  0

+  1  2  1  0

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+ 27 30  1  0

+ 29 31  1  0

+ 30 32  1  0

+  7  8  2  0

+ 10 13  1  0

+ 15 16  1  0

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+ 26 29  1  0

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+  4 33  1  0

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+ 10 36  1  0

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+ 27 51  1  0

+ 28 52  1  0

+ 31 53  1  0

+ 31 54  1  0

+ 31 55  1  0

+ 32 56  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2902-96-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.1862   -0.8494   -0.3483 C   0  0  0

+   -0.8959    0.0788   -0.0109 N   0  3  0

+    1.3640   -0.0682   -0.9342 C   0  0  0

+    0.6396   -1.5847    0.9146 C   0  0  0

+   -0.7037    0.9707    0.7960 O   0  0  0

+   -1.9876   -0.0414   -0.5373 O   0  5  0

+    1.8321    0.8799    0.0270 O   0  0  0

+   -0.4283   -1.3746    0.0000 H   0  0  0

+    1.5542   -0.8539    0.0000 H   0  0  0

+    2.1674   -0.1574    0.0000 H   0  0  0

+   -0.0485   -2.0090    0.0000 H   0  0  0

+    1.0639   -2.2728    0.0000 H   0  0  0

+    1.3277   -1.1604    0.0000 H   0  0  0

+    2.1900    1.6047    0.0000 H   0  0  0

+  2  1  1  0

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+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+57775-29-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 46                          1 V2000

+    2.0903    0.6141    0.0389 C   0  0  0

+    2.8232   -0.6647    0.0438 C   0  0  0

+    3.0576    1.6276   -0.0093 C   0  0  0

+    0.7328    0.9446    0.0660 C   0  0  0

+    4.1875   -0.3415   -0.0018 C   0  0  0

+    2.4238   -1.9987    0.0830 C   0  0  0

+    4.3081    1.0366   -0.0331 N   0  0  0

+    2.6510    2.9592   -0.0250 C   0  0  0

+    0.3509    2.2743    0.0511 C   0  0  0

+   -0.2074   -0.0352    0.1063 O   0  0  0

+    5.1306   -1.3646   -0.0072 C   0  0  0

+    3.3728   -2.9981    0.0767 C   0  0  0

+    1.3094    3.2739    0.0066 C   0  0  0

+   -1.4801    0.6143    0.1256 C   0  0  0

+    4.7216   -2.6802    0.0321 C   0  0  0

+   -2.5893   -0.4386    0.1714 C   0  0  0

+   -3.9520    0.2568    0.1921 C   0  0  0

+   -2.4993   -1.2757   -0.9832 O   0  0  0

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+   -6.2915   -0.0240    0.2539 C   0  0  0

+   -6.7691    0.2037   -1.1817 C   0  0  0

+   -7.3368   -0.8415    1.0154 C   0  0  0

+    1.4108   -2.2405    0.0000 H   0  0  0

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+   -2.3880   -2.3112    0.0000 H   0  0  0

+   -4.8926   -1.7881    0.0000 H   0  0  0

+   -5.8082    0.8985    0.0000 H   0  0  0

+   -6.3209    1.1438    0.0000 H   0  0  0

+   -7.7092    0.6519    0.0000 H   0  0  0

+   -7.2173   -0.7364    0.0000 H   0  0  0

+   -7.9784   -0.0211    0.0000 H   0  0  0

+   -8.1572   -1.4831    0.0000 H   0  0  0

+   -6.6952   -1.6619    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

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+  6 12  2  0

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+ 10 14  1  0

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+ 14 16  1  0

+ 16 17  1  0

+ 16 18  1  0

+ 17 19  1  0

+ 19 20  1  0

+ 20 21  1  0

+ 20 22  1  0

+  5  7  1  0

+  9 13  1  0

+ 12 15  1  0

+  6 23  1  0

+  7 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 11 27  1  0

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+ 13 29  1  0

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+ 21 39  1  0

+ 21 40  1  0

+ 21 41  1  0

+ 22 42  1  0

+ 22 43  1  0

+ 22 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+818-61-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    1.0264   -0.1222    0.0213 C   0  0  0

+   -0.2662    0.1768    0.2597 O   0  0  0

+    2.0600    0.9111    0.1747 C   0  0  0

+    1.3376   -1.2476   -0.3157 O   0  0  0

+   -1.2874   -0.8441    0.1081 C   0  0  0

+    3.3361    0.6159   -0.0607 C   0  0  0

+   -2.6576   -0.2476    0.4364 C   0  0  0

+   -2.9312    0.8358   -0.4543 O   0  0  0

+    1.7860    1.8677    0.0000 H   0  0  0

+   -1.7952   -1.6998    0.0000 H   0  0  0

+   -0.5017   -1.4546    0.0000 H   0  0  0

+    3.6266   -0.3358    0.0000 H   0  0  0

+    4.0150    1.3433    0.0000 H   0  0  0

+   -3.6523   -0.2755    0.0000 H   0  0  0

+   -2.8468   -1.2245    0.0000 H   0  0  0

+   -3.1748    1.8006    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2160-93-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+    0.0910   -0.0577   -0.0551 N   0  0  0

+    1.5346   -0.2254    0.1585 C   0  0  0

+   -0.0705    1.0729   -0.9790 C   0  0  0

+   -0.3722   -1.2554   -0.7685 C   0  0  0

+    2.0857    0.9945    0.8994 C   0  0  0

+    1.7840   -1.4839    0.9921 C   0  0  0

+    2.2378   -0.3616   -1.1935 C   0  0  0

+   -1.2949    1.8944   -0.5706 C   0  0  0

+   -1.2730   -2.0810    0.1523 C   0  0  0

+   -1.0446    2.5308    0.6842 O   0  0  0

+   -2.5116   -1.3953    0.3468 O   0  0  0

+    0.8871    0.9745    0.0000 H   0  0  0

+    0.2566    1.9783    0.0000 H   0  0  0

+   -0.0227   -2.1524    0.0000 H   0  0  0

+    0.5905   -1.2542    0.0000 H   0  0  0

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+    0.8397   -1.6710    0.0000 H   0  0  0

+    1.9711   -2.4282    0.0000 H   0  0  0

+    2.7283   -1.2968    0.0000 H   0  0  0

+    2.0547   -1.3067    0.0000 H   0  0  0

+    3.1829   -0.5447    0.0000 H   0  0  0

+    2.4209    0.5835    0.0000 H   0  0  0

+   -2.1631    2.3104    0.0000 H   0  0  0

+   -1.7723    1.0584    0.0000 H   0  0  0

+   -1.8271   -2.8682    0.0000 H   0  0  0

+   -0.5500   -2.7166    0.0000 H   0  0  0

+   -0.6922    3.4267    0.0000 H   0  0  0

+   -3.3538   -0.9290    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  8 25  1  0

+  8 26  1  0

+  9 27  1  0

+  9 28  1  0

+ 10 29  1  0

+ 11 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+64431-93-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 48                          1 V2000

+   -1.9803    0.0594    0.0084 C   0  0  0

+   -1.8303   -1.3333   -0.1494 C   0  0  0

+   -0.7143    0.6032    0.0698 N   0  0  0

+   -3.2522    0.6083    0.0760 C   0  0  0

+   -0.4387   -1.5952   -0.1794 C   0  0  0

+   -2.9639   -2.1522   -0.2423 C   0  0  0

+    0.2095   -0.4104   -0.0453 C   0  0  0

+   -4.3666   -0.2206   -0.0126 C   0  0  0

+   -4.2085   -1.6024   -0.1802 C   0  0  0

+    1.6765   -0.2361   -0.0259 C   0  0  0

+   -5.7243    0.3614    0.0591 C   0  0  0

+    2.4810   -1.1589    0.6477 C   0  0  0

+    2.2600    0.8481   -0.6857 C   0  0  0

+   -6.7629   -0.0711   -0.7254 N   0  0  0

+   -6.0365    1.3184    0.8708 N   0  0  0

+    3.8473   -0.9961    0.6655 C   0  0  0

+    3.6268    1.0101   -0.6673 C   0  0  0

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+   -0.4961    1.6121    0.0000 H   0  0  0

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+   -7.1187    2.6556    0.0000 H   0  0  0

+   -8.3994    2.0876    0.0000 H   0  0  0

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+  1  2  1  0

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+  5  7  2  0

+  8  9  2  0

+ 17 20  2  0

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+ 22 40  1  0

+ 24 41  1  0

+ 24 42  1  0

+ 25 43  1  0

+ 25 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+528-75-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.7413    0.4495    0.0080 C   0  0  0

+   -1.1405   -0.8902   -0.0413 C   0  0  0

+    0.6006    0.7646    0.0348 C   0  0  0

+   -1.7569    1.5262    0.0253 N   0  3  0

+   -0.1734   -1.8999   -0.0631 C   0  0  0

+   -2.5708   -1.2352   -0.0706 C   0  0  0

+    1.5519   -0.2408    0.0130 C   0  0  0

+   -1.6470    2.4790   -0.7254 O   0  0  0

+   -2.7023    1.4594    0.7903 O   0  5  0

+    1.1650   -1.5685   -0.0358 C   0  0  0

+   -2.9134   -2.3975   -0.1134 O   0  0  0

+    2.9905    0.1062    0.0415 N   0  3  0

+    3.8302   -0.7758    0.0224 O   0  0  0

+    3.3346    1.2738    0.0840 O   0  5  0

+    0.8979    1.7567    0.0000 H   0  0  0

+   -0.4617   -2.8946    0.0000 H   0  0  0

+   -3.2846   -0.4848    0.0000 H   0  0  0

+    1.8822   -2.3156    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 14  1  0

+  7 10  2  0

+  3 15  1  0

+  5 16  1  0

+  6 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+71-36-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+   -0.1337   -0.3464    0.0000 C   0  0  0

+   -1.3863    0.5322    0.0000 C   0  0  0

+    1.1121    0.5417    0.0000 C   0  0  0

+   -2.6322   -0.3559    0.0000 C   0  0  0

+    2.2820   -0.2789    0.0000 O   0  0  0

+   -0.8946   -1.2053    0.0000 H   0  0  0

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+  1  2  1  0

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+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+482-44-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+    0.3903    0.5068   -0.4565 C   0  0  0

+    0.6420   -0.8312   -0.1866 C   0  0  0

+    1.3810    1.4587   -0.2408 C   0  0  0

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+  1  2  2  0

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+ 19 29  1  0

+ 19 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+36536-46-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -1.0780   -0.0420    0.5203 C   0  0  0

+   -0.1525   -1.1300   -0.0617 C   0  0  0

+   -0.0913    0.8914   -0.0352 O   0  0  0

+   -2.3653    0.0268   -0.3037 C   0  0  0

+    0.9040   -0.0363   -0.0470 C   0  0  0

+    2.1118   -0.0046   -0.0458 O   0  0  0

+   -1.4296    0.9150    0.0000 H   0  0  0

+   -0.9071   -1.8156    0.0000 H   0  0  0

+    0.5573   -1.8619    0.0000 H   0  0  0

+   -2.3109    1.0449    0.0000 H   0  0  0

+   -3.3834    0.0812    0.0000 H   0  0  0

+   -2.4197   -0.9913    0.0000 H   0  0  0

+  1  2  1  0

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+  5  6  2  0

+  3  5  1  0

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+  2  8  1  0

+  2  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+478-08-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.3068    0.4115    0.1072 C   0  0  0

+   -0.1393   -0.9864    0.0549 C   0  0  0

+    0.8681    1.2969    0.0798 C   0  0  0

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+   -4.0857    0.6911    0.3127 C   0  0  0

+    3.6798   -1.2109   -0.1334 C   0  0  0

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+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+159092-76-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    1.2703    0.1548    0.0135 C   0  0  0

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+ 15 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24140-30-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 52                          1 V2000

+   -1.5971    0.9279    0.0997 C   0  0  0

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+ 26 50  1  0

+ 26 51  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+120-12-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -1.2042    0.7334   -0.0028 C   0  0  0

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+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1421-63-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+    0.1475    0.0664    0.2406 C   0  0  0

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+   -0.3443    2.1148    0.0000 H   0  0  0

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+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+155798-37-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 65 68                          1 V2000

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+ 32 65  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+77191-36-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+    2.0957   -0.0102    0.4299 C   0  0  0

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+   -3.1026   -1.9068    0.1317 O   0  0  0

+   -4.1302    1.2466   -1.2091 C   0  0  0

+    0.8575   -0.9017    0.0000 H   0  0  0

+    4.4514    1.8981    0.0000 H   0  0  0

+    3.0660    2.8459    0.0000 H   0  0  0

+    1.8556    3.3443    0.0000 H   0  0  0

+    1.3572    2.1339    0.0000 H   0  0  0

+    4.2333   -2.0561    0.0000 H   0  0  0

+    1.0842   -2.0581    0.0000 H   0  0  0

+    1.4426   -3.3171    0.0000 H   0  0  0

+    2.7016   -2.9587    0.0000 H   0  0  0

+   -2.0756   -0.5888    0.0000 H   0  0  0

+   -1.1299   -0.6545    0.0000 H   0  0  0

+    5.3553   -0.1267    0.0000 H   0  0  0

+   -2.4176    1.9432    0.0000 H   0  0  0

+   -3.6174    2.4368    0.0000 H   0  0  0

+   -5.3648    0.0277    0.0000 H   0  0  0

+   -4.8020   -1.1075    0.0000 H   0  0  0

+   -4.2859    2.1590    0.0000 H   0  0  0

+   -5.0554    1.2750    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  4  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+ 10 13  1  0

+ 13 14  1  0

+ 13 15  1  0

+ 14 16  1  0

+ 14 17  2  0

+ 15 18  1  0

+  8 12  2  0

+ 16 18  1  0

+  2 19  1  0

+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

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+ 15 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+104485-01-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 61 63                          1 V2000

+    4.9198    0.0078    0.0765 C   0  0  2

+    3.6798   -0.8780   -0.0599 C   0  0  2

+    4.7107    1.2600   -0.6628 N   0  0  0

+    6.1353   -0.7249   -0.4950 C   0  0  0

+    2.5262   -0.1826    0.4824 O   0  0  0

+    3.8975   -2.1821    0.7100 C   0  0  0

+    3.5309    1.9124   -0.0659 C   0  0  0

+    5.8959    2.1065   -0.4084 C   0  0  0

+    6.3530   -2.0290    0.2749 C   0  0  0

+    1.2996   -0.4203   -0.0194 C   0  0  0

+    5.1130   -2.9148    0.1386 C   0  0  0

+    4.0110    3.2363    0.5652 C   0  0  0

+    5.3266    3.5323   -0.2018 C   0  0  0

+    0.2289    0.2252    0.4840 N   0  0  0

+    1.1579   -1.2168   -0.9261 O   0  0  0

+   -1.0581   -0.2806    0.2685 C   0  0  0

+   -2.1613    0.5530    0.3883 C   0  0  0

+   -1.2326   -1.6159   -0.0711 C   0  0  0

+   -3.4342    0.0485    0.1742 C   0  0  0

+   -2.5032   -2.1152   -0.2838 C   0  0  0

+   -3.6030   -1.2883   -0.1593 C   0  0  0

+   -4.5165    0.8620    0.2912 O   0  0  0

+   -5.6671    0.0610    0.0146 C   0  0  0

+   -6.9271    0.9212    0.1299 C   0  0  0

+   -8.1590    0.0636   -0.1663 C   0  0  0

+   -9.4190    0.9238   -0.0510 C   0  0  0

+  -10.6509    0.0662   -0.3471 C   0  0  0

+    5.7733    0.5879    0.0000 H   0  0  0

+    2.8262   -1.4580    0.0000 H   0  0  0

+    7.1647   -0.7976    0.0000 H   0  0  0

+    6.4467    0.2590    0.0000 H   0  0  0

+    2.8681   -2.1094    0.0000 H   0  0  0

+    3.5861   -3.1660    0.0000 H   0  0  0

+    2.5805    2.3146    0.0000 H   0  0  0

+    3.0795    0.9844    0.0000 H   0  0  0

+    6.4266    1.2214    0.0000 H   0  0  0

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+    5.0472    4.5257    0.0000 H   0  0  0

+    0.3155    1.2535    0.0000 H   0  0  0

+   -2.0225    1.5756    0.0000 H   0  0  0

+   -0.4193   -2.2512    0.0000 H   0  0  0

+   -2.6422   -3.1378    0.0000 H   0  0  0

+   -4.5534   -1.6904    0.0000 H   0  0  0

+   -6.3478   -0.7147    0.0000 H   0  0  0

+   -4.9794   -0.7085    0.0000 H   0  0  0

+   -6.2464    1.6969    0.0000 H   0  0  0

+   -7.6148    1.6907    0.0000 H   0  0  0

+   -8.8397   -0.7121    0.0000 H   0  0  0

+   -7.4713   -0.7059    0.0000 H   0  0  0

+   -8.7383    1.6995    0.0000 H   0  0  0

+  -10.1067    1.6933    0.0000 H   0  0  0

+  -11.2405    0.9132    0.0000 H   0  0  0

+  -11.4979   -0.5234    0.0000 H   0  0  0

+  -10.0613   -0.7808    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

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+ 16 18  2  0

+ 17 19  2  0

+ 18 20  1  0

+ 19 21  1  0

+ 19 22  1  0

+ 22 23  1  0

+ 23 24  1  0

+ 24 25  1  0

+ 25 26  1  0

+ 26 27  1  0

+  9 11  1  0

+ 12 13  1  0

+ 20 21  2  0

+  1 28  1  0

+  2 29  1  0

+  4 30  1  0

+  4 31  1  0

+  6 32  1  0

+  6 33  1  0

+  7 34  1  0

+  7 35  1  0

+  8 36  1  0

+  8 37  1  0

+  9 38  1  0

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+ 11 40  1  0

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+ 25 56  1  0

+ 26 57  1  0

+ 26 58  1  0

+ 27 59  1  0

+ 27 60  1  0

+ 27 61  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4463-22-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    1.0992   -0.0875    0.0705 C   0  0  0

+    2.5774    0.0172    0.0022 C   0  0  0

+    0.3696    0.8206    0.8365 C   0  0  0

+    0.4371   -1.0904   -0.6357 C   0  0  0

+    3.3614   -1.1346    0.0167 C   0  0  0

+    3.1868    1.2678   -0.0825 C   0  0  0

+   -1.0039    0.7216    0.8982 C   0  0  0

+   -0.9369   -1.1855   -0.5711 C   0  0  0

+    4.7364   -1.0313   -0.0476 C   0  0  0

+    4.5622    1.3592   -0.1462 C   0  0  0

+   -1.6616   -0.2825    0.1973 C   0  0  0

+    5.3360    0.2125   -0.1262 C   0  0  0

+   -3.0549   -0.3809    0.2613 N   0  0  0

+   -3.8244    0.5300   -0.3669 C   0  0  0

+   -3.6575   -1.4376    0.9861 O   0  0  0

+   -4.3610    1.7156    0.3929 C   0  0  0

+   -4.0849    0.3955   -1.5438 O   0  0  0

+    0.7823    1.7675    0.0000 H   0  0  0

+    0.9577   -1.9825    0.0000 H   0  0  0

+    2.9130   -2.0651    0.0000 H   0  0  0

+    2.6105    2.1250    0.0000 H   0  0  0

+   -1.5273    1.6120    0.0000 H   0  0  0

+   -1.3512   -2.1317    0.0000 H   0  0  0

+    5.3182   -1.8848    0.0000 H   0  0  0

+    5.0165    2.2868    0.0000 H   0  0  0

+    6.3662    0.2870    0.0000 H   0  0  0

+   -4.1692   -2.3348    0.0000 H   0  0  0

+   -3.4200    2.1415    0.0000 H   0  0  0

+   -4.7869    2.6566    0.0000 H   0  0  0

+   -5.3020    1.2897    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  9 12  2  0

+ 11 13  1  0

+ 13 14  1  0

+ 13 15  1  0

+ 14 16  1  0

+ 14 17  2  0

+  8 11  2  0

+ 10 12  1  0

+  3 18  1  0

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+  5 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

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+ 10 25  1  0

+ 12 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+537-92-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -0.0725    0.5547   -0.2923 C   0  0  0

+    0.5816   -0.6656   -0.3979 C   0  0  0

+    0.6344    1.6874    0.0904 C   0  0  0

+   -1.4397    0.6442   -0.5765 N   0  0  0

+    1.9325   -0.7495   -0.1222 C   0  0  0

+    1.9847    1.5968    0.3647 C   0  0  0

+   -2.3148   -0.1565    0.0634 C   0  0  0

+    2.6333    0.3799    0.2586 C   0  0  0

+    2.6431   -2.0735   -0.2360 C   0  0  0

+   -3.7690   -0.1515   -0.3320 C   0  0  0

+   -1.9320   -0.8810    0.9576 O   0  0  0

+    0.0335   -1.5200    0.0000 H   0  0  0

+    0.1720    2.5911    0.0000 H   0  0  0

+   -1.7762    1.6019    0.0000 H   0  0  0

+    2.5360    2.4492    0.0000 H   0  0  0

+    3.6479    0.3466    0.0000 H   0  0  0

+    1.7487   -2.5536    0.0000 H   0  0  0

+    3.1232   -2.9679    0.0000 H   0  0  0

+    3.5375   -1.5934    0.0000 H   0  0  0

+   -3.7655    0.8636    0.0000 H   0  0  0

+   -4.7841   -0.1480    0.0000 H   0  0  0

+   -3.7725   -1.1666    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  7 10  1  0

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+  6  8  1  0

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+  3 13  1  0

+  4 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+96918-15-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 33                          1 V2000

+   -0.1144   -0.2366   -0.0018 C   0  0  0

+   -1.4913    0.0528   -0.0014 C   0  0  0

+    0.8184    0.8236   -0.0004 C   0  0  0

+    0.3245   -1.5836    0.0024 C   0  0  0

+   -1.9237    1.3992    0.0004 C   0  0  0

+   -2.4385   -0.9959   -0.0023 C   0  0  0

+    2.1912    0.5271   -0.0007 C   0  0  0

+    0.3584    2.1604    0.0018 C   0  0  0

+    1.6895   -1.8588    0.0020 C   0  0  0

+   -0.6593   -2.6645    0.0074 C   0  0  0

+   -0.9652    2.4398    0.0022 C   0  0  0

+   -3.2953    1.6724    0.0008 C   0  0  0

+   -1.9816   -2.3831   -0.0037 C   0  0  0

+   -3.7993   -0.6826   -0.0014 C   0  0  0

+    2.6116   -0.8125   -0.0024 C   0  0  0

+    3.2982    1.2957    0.0004 O   0  0  0

+   -4.2086    0.6377   -0.0006 C   0  0  0

+    4.0809   -0.7602   -0.0022 C   0  0  0

+    4.4085    0.5385   -0.0005 C   0  0  0

+    1.0557    2.9495    0.0000 H   0  0  0

+    2.0255   -2.8568    0.0000 H   0  0  0

+   -0.3367   -3.6669    0.0000 H   0  0  0

+   -1.2856    3.4429    0.0000 H   0  0  0

+   -3.6320    2.6701    0.0000 H   0  0  0

+   -2.6847   -3.1670    0.0000 H   0  0  0

+   -4.5157   -1.4543    0.0000 H   0  0  0

+   -5.2382    0.8585    0.0000 H   0  0  0

+    4.7427   -1.5792    0.0000 H   0  0  0

+    5.3930    0.9120    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+  7 16  1  0

+ 12 17  2  0

+ 15 18  1  0

+ 16 19  1  0

+  8 11  1  0

+  9 15  1  0

+ 10 13  2  0

+ 14 17  1  0

+ 18 19  2  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+125974-08-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    0.1520    0.8233    0.2306 C   0  0  0

+    0.2200   -0.4949    0.0572 C   0  0  0

+    1.5702    1.3206    0.3850 C   0  0  0

+   -1.1006    1.6606    0.2607 C   0  0  0

+    1.6230   -0.9204    0.0862 C   0  0  0

+   -1.1419   -1.5475   -0.1685 Cl  0  0  0

+    2.4221    0.1456    0.2791 O   0  0  0

+    1.8752    2.2273   -0.6766 O   0  0  0

+   -2.5387    0.5996    0.0222 Cl  0  0  0

+    2.0074   -2.0660   -0.0438 O   0  0  0

+    0.7917    2.0892    0.0000 H   0  0  0

+   -0.3920    2.4942    0.0000 H   0  0  0

+   -1.8471    2.4604    0.0000 H   0  0  0

+    2.2240    3.2642    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5  7  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7364-25-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+   -2.3016   -1.3376    0.0005 O   0  0  0

+   -1.5479   -0.3833    0.0014 C   0  0  0

+   -0.0750   -0.4321    0.0005 C   0  0  0

+   -1.9036    0.9173   -0.0024 N   0  0  0

+    0.3696    0.9004    0.0016 C   0  0  0

+    0.8502   -1.4739   -0.0008 C   0  0  0

+   -0.7535    1.7129   -0.0002 N   0  0  0

+    1.7318    1.1669    0.0011 C   0  0  0

+    2.1995   -1.1896   -0.0009 C   0  0  0

+    2.6376    0.1255   -0.0005 C   0  0  0

+   -2.8804    1.2731    0.0000 H   0  0  0

+    0.5247   -2.4613    0.0000 H   0  0  0

+   -0.7425    2.7525    0.0000 H   0  0  0

+    2.0695    2.1502    0.0000 H   0  0  0

+    2.8916   -1.9654    0.0000 H   0  0  0

+    3.6571    0.3291    0.0000 H   0  0  0

+  2  1  2  0

+  3  2  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  1  0

+  8  5  1  0

+  9  6  2  0

+ 10  8  2  0

+  5  7  1  0

+  9 10  1  0

+  4 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+93535-04-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    2.4245    0.3612   -0.0015 C   0  0  0

+    1.0206    0.8073   -0.0016 C   0  0  0

+    3.4590    1.3020   -0.0020 C   0  0  0

+    2.7261   -1.0039    0.0050 C   0  0  0

+    0.0284   -0.0978   -0.0011 C   0  0  0

+    4.7702    0.8810   -0.0019 C   0  0  0

+    4.0402   -1.4171    0.0051 C   0  0  0

+   -1.3761    0.3485   -0.0012 C   0  0  0

+    5.0662   -0.4783   -0.0013 C   0  0  0

+   -2.4111   -0.5905   -0.0007 C   0  0  0

+   -1.6791    1.7126    0.0039 C   0  0  0

+    6.3956   -0.9007   -0.0017 N   0  0  0

+   -3.7240   -0.1648   -0.0008 C   0  0  0

+   -2.9959    2.1236    0.0037 C   0  0  0

+   -4.0161    1.1892   -0.0016 C   0  0  0

+   -5.0119   -1.3288   -0.0007 Cl  0  0  0

+    0.7971    1.8264    0.0000 H   0  0  0

+    3.2378    2.3216    0.0000 H   0  0  0

+    1.9569   -1.7088    0.0000 H   0  0  0

+    0.2519   -1.1169    0.0000 H   0  0  0

+    5.5426    1.5824    0.0000 H   0  0  0

+    4.2661   -2.4357    0.0000 H   0  0  0

+   -2.1919   -1.6106    0.0000 H   0  0  0

+   -0.9110    2.4188    0.0000 H   0  0  0

+    6.6192   -1.9198    0.0000 H   0  0  0

+    7.1664   -0.1975    0.0000 H   0  0  0

+   -3.2231    3.1419    0.0000 H   0  0  0

+   -5.0102    1.5059    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  4  7  1  0

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+  6  9  1  0

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+  7  9  2  0

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+  2 17  1  0

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+  4 19  1  0

+  5 20  1  0

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+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+41934-47-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+   -0.5030    0.0844    0.0070 C   0  0  0

+    0.2436   -1.1047   -0.0951 C   0  0  0

+   -1.9646    0.0063    0.0020 C   0  0  0

+    0.1524    1.3169    0.1171 C   0  0  0

+    1.6281   -1.0420   -0.0913 C   0  0  0

+   -0.3929   -2.2915   -0.1951 O   0  0  0

+   -2.5419   -1.2196   -0.1018 C   0  0  0

+   -2.8065    1.2517    0.1086 C   0  0  0

+    1.5154    1.3620    0.1251 C   0  0  0

+    2.2618    0.1877    0.0128 C   0  0  0

+   -1.7329   -2.3696   -0.1998 C   0  0  0

+   -4.1610    0.9027    0.0805 F   0  0  0

+   -2.5188    1.9076    1.3103 F   0  0  0

+   -2.5213    2.1008   -0.9661 F   0  0  0

+    3.6520    0.2501    0.0171 N   0  0  0

+   -2.2633   -3.4621   -0.2920 O   0  0  0

+    4.3713    0.4744    1.2734 C   0  0  0

+    4.3961    0.0914   -1.2348 C   0  0  0

+    4.4563   -0.8388    2.0539 C   0  0  0

+    4.3587    1.4038   -2.0203 C   0  0  0

+   -0.3888    2.1848    0.0000 H   0  0  0

+    2.1801   -1.9030    0.0000 H   0  0  0

+   -3.5609   -1.3079    0.0000 H   0  0  0

+    1.9929    2.2665    0.0000 H   0  0  0

+    5.3835    0.6210    0.0000 H   0  0  0

+    4.1450    1.4719    0.0000 H   0  0  0

+    4.2629   -0.9227    0.0000 H   0  0  0

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+    3.4356   -0.9049    0.0000 H   0  0  0

+    4.5224   -1.8595    0.0000 H   0  0  0

+    5.4770   -0.7727    0.0000 H   0  0  0

+    5.3811    1.4329    0.0000 H   0  0  0

+    4.3296    2.4262    0.0000 H   0  0  0

+    3.3363    1.3747    0.0000 H   0  0  0

+  1  2  2  0

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+ 19 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+535-11-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+   -0.9416    0.9478   -0.1991 C   0  0  0

+   -1.4491   -0.2791   -0.0020 O   0  0  0

+    0.5509    1.1427   -0.2739 C   0  0  0

+   -1.6814    1.8951   -0.3217 O   0  0  0

+   -2.8871   -0.4669    0.0701 C   0  0  0

+    0.9965    2.0988    0.8344 C   0  0  0

+    1.4504   -0.5904   -0.0449 Br  0  0  0

+   -3.1972   -1.9476    0.2987 C   0  0  0

+    1.6383    1.1659    0.0000 H   0  0  0

+   -2.9064    0.6206    0.0000 H   0  0  0

+   -3.9699   -0.3644    0.0000 H   0  0  0

+    1.9823    1.6393    0.0000 H   0  0  0

+    1.4560    3.0846    0.0000 H   0  0  0

+    0.0107    2.5583    0.0000 H   0  0  0

+   -4.2618   -1.7247    0.0000 H   0  0  0

+   -3.4201   -3.0122    0.0000 H   0  0  0

+   -2.1326   -2.1705    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+148193-35-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -1.1331    0.9737    0.0191 C   0  0  0

+   -1.4466   -0.4052    0.0319 C   0  0  0

+    0.1676    1.4274    0.0657 C   0  0  0

+   -2.7286    1.7399   -0.0701 S   0  0  0

+   -2.8777   -0.6573   -0.0240 C   0  0  0

+   -0.3630   -1.3095    0.0953 C   0  0  0

+    1.2039    0.5110    0.1269 C   0  0  0

+   -3.7086    0.3410   -0.0879 N   0  0  0

+   -3.3451   -1.9332   -0.0197 O   0  0  0

+    0.9161   -0.8535    0.1413 C   0  0  0

+    2.4930    0.9386    0.1731 O   0  0  0

+   -4.7704   -1.8511   -0.0817 C   0  0  0

+    3.3139   -0.2298    0.2301 C   0  0  0

+    4.7860    0.1834    0.2843 C   0  0  0

+    5.6649   -1.0675    0.3452 C   0  0  0

+    5.4672   -0.3295   -0.8624 O   0  0  0

+    0.3707    2.4598    0.0000 H   0  0  0

+   -0.5477   -2.3454    0.0000 H   0  0  0

+    1.7085   -1.5458    0.0000 H   0  0  0

+   -4.7099   -0.8006    0.0000 H   0  0  0

+   -5.8209   -1.7906    0.0000 H   0  0  0

+   -4.8309   -2.9016    0.0000 H   0  0  0

+    2.3903   -0.7338    0.0000 H   0  0  0

+    3.7106   -1.2044    0.0000 H   0  0  0

+    4.9804    1.2175    0.0000 H   0  0  0

+    5.1135   -1.9636    0.0000 H   0  0  0

+    6.7061   -1.2195    0.0000 H   0  0  0

+  1  2  2  0

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+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5836-85-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+    0.4634    0.1071    0.0023 C   0  0  0

+   -0.2706   -1.0996    0.0007 C   0  0  0

+    1.9265    0.0423    0.0017 C   0  0  0

+   -0.2143    1.3353   -0.0012 C   0  0  0

+   -1.6714   -1.0631    0.0005 C   0  0  0

+    0.4421   -2.3733   -0.0014 C   0  0  0

+    2.5601   -1.2205   -0.0005 C   0  0  0

+    2.7014    1.2059    0.0026 C   0  0  0

+   -1.5883    1.3582   -0.0065 C   0  0  0

+    0.4861    2.4993    0.0010 O   0  0  0

+   -2.3309    0.1580    0.0021 C   0  0  0

+   -2.6793   -2.1878   -0.0012 C   0  0  0

+    1.7905   -2.4071   -0.0019 C   0  0  0

+    3.9619   -1.2803   -0.0012 C   0  0  0

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+   -0.4731    3.5585   -0.0036 C   0  0  0

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+   -4.0633   -1.5244   -0.0005 C   0  0  0

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+   -0.1015   -3.2743    0.0000 H   0  0  0

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+   -2.0928    2.2817    0.0000 H   0  0  0

+   -3.2217   -3.0895    0.0000 H   0  0  0

+   -1.8328   -2.8129    0.0000 H   0  0  0

+    2.2813   -3.3380    0.0000 H   0  0  0

+    4.4500   -2.2126    0.0000 H   0  0  0

+    4.6449    1.9902    0.0000 H   0  0  0

+    0.3069    4.2649    0.0000 H   0  0  0

+   -1.1795    4.3385    0.0000 H   0  0  0

+   -1.2531    2.8521    0.0000 H   0  0  0

+   -5.0775   -1.2437    0.0000 H   0  0  0

+   -4.4325   -2.5098    0.0000 H   0  0  0

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+  1  2  2  0

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+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+135086-94-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 40                          1 V2000

+   -2.9212   -0.5722   -0.0006 C   0  0  0

+   -4.3911   -0.5343   -0.0010 C   0  0  0

+   -2.4937    0.7547    0.0007 C   0  0  0

+   -2.0238   -1.5702    0.0037 N   0  0  0

+   -4.7537    0.8235    0.0001 C   0  0  0

+   -5.3791   -1.5193   -0.0021 C   0  0  0

+   -3.5998    1.5776    0.0011 N   0  0  0

+   -1.1031    1.0168    0.0013 C   0  0  0

+   -0.7590   -1.3387    0.0029 N   0  0  0

+   -6.1037    1.1667   -0.0004 C   0  0  0

+   -6.6978   -1.1606   -0.0022 C   0  0  0

+   -0.2533   -0.0340    0.0007 N   0  0  0

+   -0.6821    2.1618    0.0020 O   0  0  0

+   -7.0627    0.1784   -0.0019 C   0  0  0

+    1.1309    0.1825    0.0008 N   0  0  0

+    1.9470   -0.8294    0.0001 C   0  0  0

+    3.4020   -0.6018    0.0002 C   0  0  0

+    4.2820   -1.6888   -0.0005 C   0  0  0

+    3.9080    0.7015   -0.0048 C   0  0  0

+    5.6419   -1.4710   -0.0003 C   0  0  0

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+   -7.4344   -1.8976    0.0000 H   0  0  0

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+  1  2  1  0

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+ 21 34  1  0

+ 24 35  1  0

+ 24 36  1  0

+ 24 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+22008-60-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 42                          1 V2000

+   -3.2573   -0.1124   -0.8417 C   0  0  0

+   -2.6161   -1.4751   -0.8945 C   0  0  0

+   -2.8106    0.8946   -1.6771 C   0  0  0

+   -4.2957    0.1291    0.0379 C   0  0  0

+   -1.5566   -1.5831    0.2040 C   0  0  2

+   -3.3987    2.1445   -1.6286 C   0  0  0

+   -4.8840    1.3793    0.0864 C   0  0  0

+   -0.4383   -0.6891   -0.1065 N   0  0  0

+   -1.0577   -3.0030    0.2828 C   0  0  0

+   -4.4336    2.3877   -0.7447 C   0  0  0

+    0.2837   -0.1415    0.8911 C   0  0  0

+    0.2009   -3.2511    0.6781 O   0  0  0

+   -1.7905   -3.9180   -0.0099 O   0  0  0

+    1.4341    0.7781    0.5717 C   0  0  2

+    0.0078   -0.3889    2.0459 O   0  0  0

+    2.7192   -0.0409    0.4355 C   0  0  0

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+    5.1609   -0.3528   -0.7571 S   0  0  0

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+   -3.5060   -1.7112    0.0000 H   0  0  0

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+ 18 37  1  0

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+ 19 39  1  0

+ 22 40  1  0

+ 22 41  1  0

+ 22 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+96346-61-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 72 76                          1 V2000

+    0.5389   -1.1870   -0.0177 C   0  0  0

+   -0.5166   -1.9048   -0.8093 C   0  0  2

+    0.0934   -0.0079    0.8294 C   0  0  2

+    1.8250   -1.5063   -0.0509 C   0  0  0

+   -1.7065   -2.2218    0.0994 C   0  0  1

+   -0.0206   -3.1981   -1.4380 C   0  0  0

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+    2.8410   -0.7646    0.7859 C   0  0  0

+   -2.2108   -0.9761    0.8307 C   0  0  1

+   -2.8753   -2.7282   -0.7729 C   0  0  0

+    1.3805   -3.0451   -2.0268 C   0  0  0

+    1.2289    1.4910   -0.8220 C   0  0  0

+    1.3663    2.0369    1.5079 C   0  0  0

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+   -3.6675   -0.7493    0.3745 C   0  0  2

+   -2.1741   -1.2140    2.3416 C   0  0  0

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+    1.9871    2.6029   -1.1311 C   0  0  0

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+   -3.9514    0.7453    0.2116 C   0  0  0

+   -4.5804   -1.3320    1.3068 O   0  0  0

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+   -5.3996    0.9430   -0.2405 C   0  0  0

+    3.2084    4.5616   -0.4253 N   0  0  0

+   -5.6835    2.4376   -0.4034 C   0  0  0

+    3.6860    5.4392    0.6461 C   0  0  0

+    3.5358    4.8642   -1.8208 C   0  0  0

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+   -0.9146   -1.0341    0.0000 H   0  0  0

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+   -1.3921   -3.1260    0.0000 H   0  0  0

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+    4.1436    6.2801    0.0000 H   0  0  0

+    2.8451    5.8968    0.0000 H   0  0  0

+    4.1856    4.1612    0.0000 H   0  0  0

+    4.2388    5.5140    0.0000 H   0  0  0

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+  1  2  1  0

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+ 31 67  1  0

+ 31 68  1  0

+ 32 69  1  0

+ 32 70  1  0

+ 32 71  1  0

+ 33 72  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1456-28-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    0.8506   -0.4647   -0.2453 N   0  0  0

+   -0.3246   -1.3508   -0.1863 C   0  0  0

+    0.6742    0.8560   -0.8733 C   0  0  0

+    1.9892   -0.8292    0.2392 N   0  0  0

+   -1.5152   -0.5316    0.3238 C   0  0  0

+   -0.6010    1.4884   -0.3051 C   0  0  0

+    2.9459   -0.0778    0.1778 O   0  0  0

+   -1.7049    0.6085   -0.5130 O   0  0  0

+   -2.7769   -1.3968    0.3006 C   0  0  0

+   -0.4225    1.7373    1.1939 C   0  0  0

+   -0.9954   -2.1312    0.0000 H   0  0  0

+    0.3794   -2.1013    0.0000 H   0  0  0

+    1.7011    0.7892    0.0000 H   0  0  0

+    0.9414    1.8497    0.0000 H   0  0  0

+   -0.6469    0.0207    0.0000 H   0  0  0

+   -1.3469    2.1973    0.0000 H   0  0  0

+   -3.3589   -0.5481    0.0000 H   0  0  0

+   -3.6256   -1.9788    0.0000 H   0  0  0

+   -2.1949   -2.2455    0.0000 H   0  0  0

+    0.4137    1.1376    0.0000 H   0  0  0

+    0.1772    2.5735    0.0000 H   0  0  0

+   -1.2587    2.3370    0.0000 H   0  0  0

+  1  2  1  0

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+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3029-19-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+   -0.0008   -0.3092   -0.0020 C   0  0  0

+   -1.2371    0.1080   -0.0014 C   0  0  0

+    1.1105    0.6609   -0.0007 C   0  0  0

+    0.3041   -1.7513    0.0022 C   0  0  0

+   -1.5335    1.5530    0.0005 C   0  0  0

+   -2.3534   -0.8546   -0.0022 C   0  0  0

+    2.4835    0.1264   -0.0008 C   0  0  0

+    0.8521    1.9469    0.0000 C   0  0  0

+   -0.8061   -2.7188    0.0060 C   0  0  0

+    1.5583   -2.1376    0.0021 C   0  0  0

+   -0.5487    2.4196    0.0015 C   0  0  0

+   -2.9496    1.9597    0.0018 C   0  0  0

+   -2.0564   -2.2969   -0.0048 C   0  0  0

+   -3.5853   -0.4020   -0.0010 C   0  0  0

+    2.6685   -1.1765   -0.0021 C   0  0  0

+    3.6378    1.0415    0.0000 C   0  0  0

+   -3.8862    1.0353    0.0010 C   0  0  0

+    4.7606    0.5971   -0.0001 O   0  0  0

+    1.6788    2.6746    0.0000 H   0  0  0

+   -0.5919   -3.7991    0.0000 H   0  0  0

+    1.7851   -3.2153    0.0000 H   0  0  0

+   -0.7654    3.4994    0.0000 H   0  0  0

+   -3.2216    3.0269    0.0000 H   0  0  0

+   -2.8813   -3.0266    0.0000 H   0  0  0

+   -4.4187   -1.1220    0.0000 H   0  0  0

+    3.7000   -1.5625    0.0000 H   0  0  0

+    3.4768    2.1310    0.0000 H   0  0  0

+   -4.9407    1.3532    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-48-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.5047   -0.2377    0.1385 C   0  0  0

+   -1.8394   -0.7819    0.1240 C   0  0  0

+    0.6798   -1.1090    0.1973 C   0  0  0

+   -0.3869    1.1360    0.0890 C   0  0  0

+   -2.8593    0.0970    0.0686 C   0  0  0

+    1.6901   -0.9328   -0.6773 N   0  0  0

+    0.7472   -1.9883    1.0352 O   0  0  0

+   -2.0317    1.6735    0.0248 S   0  0  0

+   -4.3131   -0.1806    0.0420 N   0  3  0

+    2.8428   -0.2447   -0.2848 C   0  0  0

+    1.5808   -1.4619   -2.0390 C   0  0  0

+   -5.1081    0.7408   -0.0093 O   0  0  0

+   -4.7143   -1.3302    0.0714 O   0  5  0

+    2.9536    1.1192   -0.5215 C   0  0  0

+    3.8768   -0.9230    0.3478 C   0  0  0

+    4.0933    1.7957   -0.1327 C   0  0  0

+    5.0136   -0.2407    0.7340 C   0  0  0

+    5.1232    1.1165    0.4916 C   0  0  0

+   -2.0019   -1.7756    0.0000 H   0  0  0

+    0.4527    1.6917    0.0000 H   0  0  0

+    0.5948   -1.2582    0.0000 H   0  0  0

+    1.3771   -2.4479    0.0000 H   0  0  0

+    2.5668   -1.6656    0.0000 H   0  0  0

+    2.0995    1.6524    0.0000 H   0  0  0

+    3.8567   -1.9296    0.0000 H   0  0  0

+    4.1171    2.8023    0.0000 H   0  0  0

+    5.8691   -0.7716    0.0000 H   0  0  0

+    6.0282    1.5577    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 21  1  0

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+ 11 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+26328-53-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    1.5226    1.4033    0.0741 C   0  0  0

+    0.4218    2.2563    0.0997 N   0  0  0

+    2.0679    1.0049   -1.1417 C   0  0  0

+    2.0832    0.9521    1.2647 C   0  0  0

+   -0.8398    1.7428    0.0450 C   0  0  0

+    3.1593    0.1597   -1.1627 C   0  0  0

+    3.1742    0.1073    1.2350 C   0  0  0

+   -1.9328    2.6205   -0.0968 C   0  0  0

+   -1.0173    0.3478    0.1259 C   0  0  0

+    3.7104   -0.2909    0.0232 C   0  0  0

+   -3.1966    2.1481   -0.1550 C   0  0  0

+   -2.2523   -0.1969    0.0748 C   0  0  0

+    4.8806   -1.1970   -0.0040 N   0  3  0

+   -3.4238    0.6911   -0.0679 C   0  0  0

+    5.3672   -1.5947    1.0393 O   0  0  0

+    5.4342   -1.6014   -1.2429 O   0  5  0

+   -4.6323    0.1992   -0.1207 N   0  0  0

+   -4.8081   -1.0361   -0.0456 C   0  0  0

+   -5.0266   -2.5714    0.0477 S   0  0  0

+    0.5600    3.2638    0.0000 H   0  0  0

+    2.6793    1.8176    0.0000 H   0  0  0

+    1.4530    0.1539    0.0000 H   0  0  0

+    3.7925    0.9554    0.0000 H   0  0  0

+    2.5597   -0.7030    0.0000 H   0  0  0

+   -1.7713    3.6246    0.0000 H   0  0  0

+   -0.2022   -0.2603    0.0000 H   0  0  0

+   -3.9849    2.7906    0.0000 H   0  0  0

+   -2.3706   -1.2070    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

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+  6 23  1  0

+  7 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+129-44-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -1.4256    0.2947    0.0395 C   0  0  0

+   -1.0070   -1.0508    0.0387 C   0  0  0

+   -0.4295    1.3697    0.1928 C   0  0  0

+   -2.7835    0.5970   -0.1111 C   0  0  0

+    0.4295   -1.3700    0.1914 C   0  0  0

+   -1.9448   -2.0646   -0.1063 C   0  0  0

+    1.0067    1.0504    0.0375 C   0  0  0

+   -0.7837    2.5055    0.4434 O   0  0  0

+   -3.7070   -0.4386   -0.2605 C   0  0  0

+   -3.2088    1.9164   -0.1116 N   0  0  0

+    1.4252   -0.2948    0.0372 C   0  0  0

+    0.7841   -2.5058    0.4415 O   0  0  0

+   -3.2888   -1.7518   -0.2503 C   0  0  0

+    1.9445    2.0646   -0.1085 C   0  0  0

+    2.7840   -0.5967   -0.1100 C   0  0  0

+    3.2879    1.7521   -0.2536 C   0  0  0

+    3.7074    0.4388   -0.2549 C   0  0  0

+    3.2092   -1.9162   -0.1121 N   0  0  0

+   -1.6396   -3.0590    0.0000 H   0  0  0

+   -4.7243   -0.2218    0.0000 H   0  0  0

+   -2.5110    2.6878    0.0000 H   0  0  0

+   -4.2257    2.1350    0.0000 H   0  0  0

+   -3.9944   -2.5160    0.0000 H   0  0  0

+    1.6391    3.0589    0.0000 H   0  0  0

+    3.9932    2.5166    0.0000 H   0  0  0

+    4.7248    0.2225    0.0000 H   0  0  0

+    2.5113   -2.6875    0.0000 H   0  0  0

+    4.2261   -2.1349    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+ 13 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+ 17 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99-56-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.7736    0.1219    0.0035 C   0  0  0

+    0.0770   -0.9682    0.0031 C   0  0  0

+   -0.2593    1.4052    0.0017 C   0  0  0

+   -2.2390   -0.0858   -0.0003 N   0  3  0

+    1.4503   -0.7759    0.0008 C   0  0  0

+    1.1087    1.6061   -0.0005 C   0  0  0

+   -2.9900    0.8731    0.0001 O   0  0  0

+   -2.6940   -1.2156   -0.0038 O   0  5  0

+    1.9691    0.5187   -0.0010 C   0  0  0

+    2.3136   -1.8783    0.0008 N   0  0  0

+    3.3547    0.7198   -0.0029 N   0  0  0

+   -0.3131   -1.9322    0.0000 H   0  0  0

+   -0.9032    2.2218    0.0000 H   0  0  0

+    1.4923    2.5727    0.0000 H   0  0  0

+    1.9251   -2.8430    0.0000 H   0  0  0

+    3.3433   -1.7324    0.0000 H   0  0  0

+    3.9987   -0.0968    0.0000 H   0  0  0

+    3.7399    1.6858    0.0000 H   0  0  0

+  1  2  2  0

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+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+119-47-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 58                          1 V2000

+   -1.1065   -0.5388    1.0112 C   0  0  0

+   -2.1401    0.2959    0.6124 C   0  0  0

+    0.0005   -0.0047    1.8832 C   0  0  0

+   -1.0956   -1.8618    0.6128 C   0  0  0

+   -3.1578   -0.1989   -0.1906 C   0  0  0

+   -2.1562    1.5959    1.0079 O   0  0  0

+    1.1081    0.5344    1.0151 C   0  0  0

+   -2.1138   -2.3538   -0.1825 C   0  0  0

+   -3.1393   -1.5207   -0.5908 C   0  0  0

+   -4.2825    0.7050   -0.6252 C   0  0  0

+    2.1423   -0.2982    0.6122 C   0  0  0

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+   -2.0994   -3.7971   -0.6155 C   0  0  0

+   -5.2628   -0.0832   -1.4962 C   0  0  0

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+    2.8392   -1.4396    0.0000 H   0  0  0

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+  1  2  2  0

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+  8  9  1  0

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+ 24 53  1  0

+ 24 54  1  0

+ 25 55  1  0

+ 25 56  1  0

+ 25 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+90243-66-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 54                          1 V2000

+   -3.1464    0.7618    0.7098 N   0  0  0

+   -3.4919    1.7454   -0.3270 C   0  0  1

+   -2.0468   -0.0174    0.7181 C   0  0  0

+   -4.1989    0.7736    1.7420 C   0  0  0

+   -4.8437    2.3747    0.0707 C   0  0  0

+   -2.4300    2.8126   -0.3951 C   0  0  0

+   -1.1242   -0.0313   -0.4734 C   0  0  2

+   -1.7998   -0.7073    1.6844 O   0  0  0

+   -5.4577    1.3141    1.0188 C   0  0  0

+   -2.5442    3.8212   -1.2817 N   0  0  0

+   -1.4727    2.7638    0.3479 O   0  0  0

+   -1.6960   -0.9554   -1.5504 C   0  0  0

+    0.1956   -0.5174   -0.0634 N   0  0  0

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+   -3.2235   -2.5891   -0.3389 C   0  0  0

+   -1.2689   -3.3688   -0.8880 N   0  0  0

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+    1.2033    0.7057   -1.6159 O   0  0  0

+   -3.1275   -3.8897    0.0768 N   0  0  0

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+    4.5732   -0.7070    1.6503 S   0  0  0

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+    5.5757    0.8592   -1.6870 O   0  0  0

+    5.3135    1.8855    1.1794 C   0  0  0

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+   -1.6168   -5.2007    0.0000 H   0  0  0

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+    3.1913    0.5886    0.0000 H   0  0  0

+    2.0546    0.1487    0.0000 H   0  0  0

+    6.3344    0.2359    0.0000 H   0  0  0

+    6.2215    1.9767    0.0000 H   0  0  0

+    5.2223    2.7935    0.0000 H   0  0  0

+    4.4055    1.7943    0.0000 H   0  0  0

+  1  2  1  0

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+ 23 48  1  0

+ 26 49  1  0

+ 28 50  1  0

+ 28 51  1  0

+ 28 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3070-86-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 38                          1 V2000

+   -0.0019    2.0495   -0.0097 O   0  0  0

+   -1.0850    1.2355    0.1020 C   0  0  0

+    1.0859    1.2424   -0.1252 C   0  0  0

+   -1.5168    0.8238    1.3545 C   0  0  0

+   -1.7618    0.8214   -1.0366 C   0  0  0

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+   -2.6169   -0.0031    1.4685 C   0  0  0

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+   -3.2909   -0.4223    0.3294 C   0  0  0

+    3.3020   -0.4006   -0.3606 C   0  0  0

+   -4.4071   -1.2611    0.4445 N   0  0  0

+    4.4231   -1.2324   -0.4797 N   0  0  0

+   -5.5963   -0.8731   -0.0574 C   0  0  0

+    5.5895   -0.8775    0.0948 C   0  0  0

+   -6.7611   -1.8293   -0.0602 C   0  0  0

+   -5.7289    0.2456   -0.5068 O   0  0  0

+    6.7789   -1.7997    0.0172 C   0  0  0

+    5.6820    0.1841    0.6741 O   0  0  0

+   -0.9179    0.1172    0.0000 H   0  0  0

+   -2.2824    1.5876    0.0000 H   0  0  0

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+   -2.0935   -0.7673    0.0000 H   0  0  0

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+   -4.2554   -2.1749    0.0000 H   0  0  0

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+   -6.1734   -2.5452    0.0000 H   0  0  0

+    6.2113   -2.5317    0.0000 H   0  0  0

+    7.5109   -2.3673    0.0000 H   0  0  0

+    7.3465   -1.0677    0.0000 H   0  0  0

+  2  1  1  0

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+  4  2  2  0

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+ 20 35  1  0

+ 20 36  1  0

+ 20 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3060-89-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.7070   -0.1726    0.4987 C   0  0  0

+   -2.0926   -0.2286    0.6891 N   0  0  0

+   -0.0726    1.0549    0.3636 C   0  0  0

+    0.0365   -1.3447    0.4502 C   0  0  0

+   -2.9187    0.3689   -0.1924 C   0  0  0

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+    1.4033   -1.2866    0.2622 C   0  0  0

+   -4.2459    0.3972    0.0403 N   0  0  0

+   -2.4666    0.8823   -1.1975 O   0  0  0

+    2.0323   -0.0620    0.1220 C   0  0  0

+   -5.1026   -0.5054   -0.6353 O   0  0  0

+   -4.8023    1.3620    0.9922 C   0  0  0

+    3.9041    0.0137   -0.1353 Br  0  0  0

+   -4.7619   -1.8167   -0.1810 C   0  0  0

+   -2.3889   -1.2111    0.0000 H   0  0  0

+   -0.6229    1.9210    0.0000 H   0  0  0

+   -0.4388   -2.2542    0.0000 H   0  0  0

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+    1.9565   -2.1509    0.0000 H   0  0  0

+   -3.9133    1.8747    0.0000 H   0  0  0

+   -5.3150    2.2510    0.0000 H   0  0  0

+   -5.6913    0.8493    0.0000 H   0  0  0

+   -5.7551   -2.0748    0.0000 H   0  0  0

+   -4.5038   -2.8099    0.0000 H   0  0  0

+   -3.7687   -1.5586    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+530-75-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+   -2.0363   -0.0188    0.8862 C   0  0  0

+   -2.8827    0.2326   -0.2025 C   0  0  0

+   -0.8290    0.5953    0.9670 O   0  0  0

+   -2.4408   -0.8936    1.8833 C   0  0  0

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+   -2.4664    1.1658   -1.2655 C   0  0  0

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+   -3.2831    1.4046   -2.3103 O   0  0  0

+   -1.3868    1.7195   -1.1993 O   0  0  0

+    1.5422    0.7552    0.3927 C   0  0  0

+    0.0836   -0.8672   -0.4329 O   0  0  0

+    2.6388    0.2508   -0.3201 C   0  0  0

+    1.7056    1.8793    1.2066 C   0  0  0

+    3.8751    0.8684   -0.2062 C   0  0  0

+    2.4913   -0.8372   -1.1177 O   0  0  0

+    2.9415    2.4803    1.3079 C   0  0  0

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+    2.6611   -2.0694   -0.6109 C   0  0  0

+    2.6152   -3.2707   -1.5196 C   0  0  0

+    2.8506   -2.2146    0.5735 O   0  0  0

+   -1.8157   -1.4982    0.0000 H   0  0  0

+   -4.7568    0.1900    0.0000 H   0  0  0

+   -3.5895   -2.3793    0.0000 H   0  0  0

+   -5.2936   -1.6469    0.0000 H   0  0  0

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+    3.4842   -3.3039    0.0000 H   0  0  0

+  1  2  2  0

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+ 18 30  1  0

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+ 21 32  1  0

+ 21 33  1  0

+ 21 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+25155-23-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 58                          1 V2000

+   -0.0201   -0.0234   -0.0266 P   0  0  0

+    0.0651   -1.5590   -0.5030 O   0  0  0

+    1.2759    0.7742   -0.5523 O   0  0  0

+   -1.3492    0.6535   -0.6326 O   0  0  0

+   -0.0679    0.0326    1.4515 O   0  0  0

+    1.2806   -2.0246   -0.1121 C   0  0  0

+    1.1250    2.0679   -0.1642 C   0  0  0

+   -2.4014   -0.0879   -0.1966 C   0  0  0

+    2.2811   -2.2286   -1.0510 C   0  0  0

+    1.5246   -2.2914    1.2275 C   0  0  0

+    0.8001    3.0401   -1.0987 C   0  0  0

+    1.2902    2.4174    1.1684 C   0  0  0

+   -3.0676   -0.9316   -1.0732 C   0  0  0

+   -2.8076   -0.0064    1.1277 C   0  0  0

+    3.5159   -2.7022   -0.6511 C   0  0  0

+    2.0213   -1.9345   -2.5060 C   0  0  0

+    2.7607   -2.7646    1.6221 C   0  0  0

+    0.6473    4.3546   -0.7016 C   0  0  0

+    0.6143    2.6630   -2.5459 C   0  0  0

+    1.1364    3.7330    1.5602 C   0  0  0

+   -4.1371   -1.6842   -0.6274 C   0  0  0

+   -2.6255   -1.0268   -2.5108 C   0  0  0

+   -3.8773   -0.7609    1.5684 C   0  0  0

+    3.7547   -2.9726    0.6835 C   0  0  0

+    0.8180    4.7013    0.6257 C   0  0  0

+   -4.5434   -1.5970    0.6911 C   0  0  0

+    5.1025   -3.4890    1.1169 C   0  0  0

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+    1.0708   -2.9578    0.0000 H   0  0  0

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+    1.4170   -2.4683    0.0000 H   0  0  0

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+    1.3375    2.3067    0.0000 H   0  0  0

+    1.9237    3.9066    0.0000 H   0  0  0

+   -3.9762   -2.4742    0.0000 H   0  0  0

+   -2.7952   -1.8150    0.0000 H   0  0  0

+   -1.8373   -1.1965    0.0000 H   0  0  0

+   -2.4558   -0.2386    0.0000 H   0  0  0

+   -4.4305   -0.1744    0.0000 H   0  0  0

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+    0.5575    6.9366    0.0000 H   0  0  0

+   -0.1500    6.0425    0.0000 H   0  0  0

+   -6.1746   -1.7600    0.0000 H   0  0  0

+   -6.3693   -2.8835    0.0000 H   0  0  0

+   -5.2458   -3.0782    0.0000 H   0  0  0

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+ 18 25  2  0

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+ 26 29  1  0

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+ 28 52  1  0

+ 28 53  1  0

+ 29 54  1  0

+ 29 55  1  0

+ 29 56  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+585-08-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 28                          1 V2000

+    0.7681   -1.9601   -0.3417 C   0  0  0

+   -0.7681   -1.9599   -0.3425 C   0  0  0

+    1.4758   -0.6357   -0.1814 C   0  0  0

+   -0.0006   -2.2300    0.8323 O   0  0  0

+   -1.4758   -0.6354   -0.1821 C   0  0  0

+    0.7417    0.5365   -0.0402 C   0  0  0

+    2.8558   -0.5974   -0.1767 C   0  0  0

+   -0.7416    0.5365   -0.0394 C   0  0  0

+   -2.8558   -0.5969   -0.1778 C   0  0  0

+    1.4165    1.7516    0.1066 C   0  0  0

+    3.5163    0.6089   -0.0310 C   0  0  0

+   -1.4162    1.7516    0.1081 C   0  0  0

+   -3.5161    0.6093   -0.0314 C   0  0  0

+    2.7947    1.7809    0.1098 C   0  0  0

+   -2.7944    1.7810    0.1110 C   0  0  0

+    1.4421   -2.7461    0.0000 H   0  0  0

+   -1.4424   -2.7456    0.0000 H   0  0  0

+    3.3959   -1.4808    0.0000 H   0  0  0

+   -3.3960   -1.4802    0.0000 H   0  0  0

+    0.8819    2.6383    0.0000 H   0  0  0

+    4.5514    0.6353    0.0000 H   0  0  0

+   -0.8815    2.6383    0.0000 H   0  0  0

+   -4.5512    0.6358    0.0000 H   0  0  0

+    3.2900    2.6901    0.0000 H   0  0  0

+   -3.2896    2.6903    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  5  8  2  0

+  5  9  1  0

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+  2  4  1  0

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+  1 16  1  0

+  2 17  1  0

+  7 18  1  0

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+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63390-12-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.3278    0.2494    0.1478 C   0  0  0

+   -1.1323    0.4880    0.2539 C   0  0  0

+    1.1917    1.3123   -0.1127 C   0  0  0

+    0.8385   -1.0368    0.3142 C   0  0  0

+   -2.0309   -0.4280   -0.2918 C   0  0  0

+   -1.6081    1.6253    0.9041 C   0  0  0

+    2.5495    1.0884   -0.2106 C   0  0  0

+    2.1974   -1.2568    0.2156 C   0  0  0

+   -3.3883   -0.2039   -0.1919 C   0  0  0

+   -2.9661    1.8457    1.0018 C   0  0  0

+    3.0567   -0.1965   -0.0495 C   0  0  0

+    3.6256    2.4114   -0.5355 Cl  0  0  0

+    2.8341   -2.8585    0.4228 Cl  0  0  0

+   -3.8603    0.9351    0.4526 C   0  0  0

+   -4.5081   -1.3433   -0.8713 Cl  0  0  0

+    4.4327   -0.4212   -0.1489 N   0  0  0

+   -5.2353    1.1605    0.5529 N   0  0  0

+    0.8257    2.2775    0.0000 H   0  0  0

+    0.1921   -1.8416    0.0000 H   0  0  0

+   -1.7104   -1.4093    0.0000 H   0  0  0

+   -0.9689    2.4359    0.0000 H   0  0  0

+   -3.2877    2.8266    0.0000 H   0  0  0

+    4.7980   -1.3867    0.0000 H   0  0  0

+    5.0862    0.3779    0.0000 H   0  0  0

+   -5.6000    2.1262    0.0000 H   0  0  0

+   -5.8893    0.3618    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  3  7  2  0

+  4  8  1  0

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+  8 11  2  0

+ 10 14  2  0

+  3 18  1  0

+  4 19  1  0

+  5 20  1  0

+  6 21  1  0

+ 10 22  1  0

+ 16 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+ 17 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+62613-82-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.1032    0.3405   -0.6883 N   0  0  0

+    0.9572   -0.7091   -1.2566 C   0  0  0

+    0.8040    1.1579    0.1163 C   0  0  0

+   -1.3280    0.4828   -0.9672 C   0  0  0

+    2.2266   -0.7289   -0.3765 C   0  0  0

+    2.2492    0.7148    0.1769 C   0  0  0

+    0.3447    2.1123    0.7073 O   0  0  0

+   -2.1177   -0.3094    0.0426 C   0  0  0

+    2.0446   -1.6494    0.7013 O   0  0  0

+   -3.4640   -0.3265   -0.0181 N   0  0  0

+   -1.5418   -0.9317    0.9098 O   0  0  0

+    0.0999   -1.1234    0.0000 H   0  0  0

+    1.1625   -1.6389    0.0000 H   0  0  0

+   -1.0219    1.3844    0.0000 H   0  0  0

+   -2.1370    0.9850    0.0000 H   0  0  0

+    3.1735   -0.8291    0.0000 H   0  0  0

+    3.1957    0.6106    0.0000 H   0  0  0

+    2.4417    1.6473    0.0000 H   0  0  0

+    1.8599   -2.5835    0.0000 H   0  0  0

+   -3.9505    0.4920    0.0000 H   0  0  0

+   -3.9296   -1.1571    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4698-96-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -1.3403    0.2257   -0.0312 C   0  0  0

+   -2.7942   -0.0688   -0.0057 C   0  0  0

+   -0.8914    1.4971   -0.3851 C   0  0  0

+   -0.4210   -0.7664    0.3042 C   0  0  0

+   -3.2677   -1.2948   -0.4696 C   0  0  0

+   -3.6907    0.8770    0.4875 C   0  0  0

+    0.4604    1.7680   -0.4075 C   0  0  0

+    0.9300   -0.4895    0.2801 C   0  0  0

+   -4.6210   -1.5633   -0.4436 C   0  0  0

+   -5.0423    0.5976    0.5088 C   0  0  0

+    1.3742    0.7759   -0.0779 C   0  0  0

+   -5.5072   -0.6184    0.0419 C   0  0  0

+    2.7057    1.0458   -0.1008 O   0  0  0

+    3.3774   -0.1565    0.2802 C   0  0  0

+    4.8890    0.0801    0.2747 C   0  0  0

+    5.6082   -1.2072    0.6826 C   0  0  0

+    5.5035   -0.7881   -0.6795 O   0  0  0

+   -1.5561    2.2634    0.0000 H   0  0  0

+   -0.7311   -1.7323    0.0000 H   0  0  0

+   -2.6149   -2.0713    0.0000 H   0  0  0

+   -3.3869    1.8448    0.0000 H   0  0  0

+    0.7740    2.7327    0.0000 H   0  0  0

+    1.5971   -1.2537    0.0000 H   0  0  0

+   -4.9312   -2.5291    0.0000 H   0  0  0

+   -5.6995    1.3704    0.0000 H   0  0  0

+   -6.5026   -0.8141    0.0000 H   0  0  0

+    2.4397   -0.5435    0.0000 H   0  0  0

+    3.6512   -1.1332    0.0000 H   0  0  0

+    5.2838    1.0145    0.0000 H   0  0  0

+    5.0139   -2.0293    0.0000 H   0  0  0

+    6.6042   -1.3993    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  5  1  0

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+ 10 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13889-92-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.3534   -0.4662    0.0000 S   0  0  0

+   -1.1212    0.4037   -0.0001 C   0  0  0

+    1.9293    0.4242    0.0001 C   0  0  0

+   -1.1098    1.6175   -0.0001 O   0  0  0

+   -2.6326   -0.4502   -0.0002 Cl  0  0  0

+    3.0828   -0.5809    0.0003 C   0  0  0

+    4.4150    0.1716    0.0003 C   0  0  0

+    2.8265    1.2447    0.0000 H   0  0  0

+    1.2154    1.4083    0.0000 H   0  0  0

+    2.1856   -1.4014    0.0000 H   0  0  0

+    3.7966   -1.5651    0.0000 H   0  0  0

+    5.0129   -0.8870    0.0000 H   0  0  0

+    5.4736    0.7695    0.0000 H   0  0  0

+    3.8171    1.2302    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  2  0

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+  6 10  1  0

+  6 11  1  0

+  7 12  1  0

+  7 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2212-99-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 40                          1 V2000

+   -0.1068    0.9801    0.4481 C   0  0  0

+   -1.3383    0.0618    0.7160 C   0  0  0

+   -0.4647    0.5446    1.8661 C   0  0  0

+    1.0233    0.2929   -0.3011 C   0  0  0

+   -0.6818    2.2454   -0.1221 C   0  0  0

+   -1.2484   -1.3692    0.2441 C   0  0  0

+   -2.5259    0.9013    0.2446 C   0  0  0

+    1.1696   -1.1172    0.3217 C   0  0  0

+    2.4153    0.8913   -0.1318 C   0  0  0

+   -2.0079    2.1701   -0.2245 O   0  0  0

+   -0.0261    3.2072   -0.4461 O   0  0  0

+   -0.0394   -1.9275    0.0358 C   0  0  0

+   -2.4664   -2.1458    0.0147 C   0  0  0

+   -3.1870    0.2302   -0.8299 O   0  0  0

+    2.4985   -1.5899   -0.2663 C   0  0  0

+    3.3861   -0.3167   -0.1722 C   0  0  0

+   -2.3945   -3.2627   -0.4538 O   0  0  0

+    4.2956   -0.2188   -1.3986 C   0  0  0

+    4.2289   -0.3560    1.1042 C   0  0  0

+   -0.3539   -0.4846    0.0000 H   0  0  0

+    0.5271    0.2483    0.0000 H   0  0  0

+    0.1485   -0.2604    0.0000 H   0  0  0

+   -3.3902    1.4709    0.0000 H   0  0  0

+    1.2980   -2.1443    0.0000 H   0  0  0

+    3.2773    1.4643    0.0000 H   0  0  0

+    1.9224    1.8015    0.0000 H   0  0  0

+    0.0422   -2.9594    0.0000 H   0  0  0

+   -3.3895   -1.6775    0.0000 H   0  0  0

+   -3.9134   -0.5072    0.0000 H   0  0  0

+    2.0663   -2.5304    0.0000 H   0  0  0

+    3.3969   -2.1040    0.0000 H   0  0  0

+    4.4064   -1.2480    0.0000 H   0  0  0

+    5.3248   -0.1080    0.0000 H   0  0  0

+    4.1848    0.8104    0.0000 H   0  0  0

+    4.1807   -1.3900    0.0000 H   0  0  0

+    5.2629   -0.4042    0.0000 H   0  0  0

+    4.2771    0.6780    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  2  3  1  0

+  7 10  1  0

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+ 15 16  1  0

+  3 20  1  0

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+ 12 27  1  0

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+ 15 30  1  0

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+ 18 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+62-55-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    0.4677   -0.0042    0.0016 C   0  0  0

+    1.2365   -1.3003   -0.0005 C   0  0  0

+    1.1278    1.1709   -0.0005 N   0  0  0

+   -1.1312   -0.0230   -0.0002 S   0  0  0

+    0.2644   -1.8769    0.0000 H   0  0  0

+    1.8131   -2.2724    0.0000 H   0  0  0

+    2.2086   -0.7237    0.0000 H   0  0  0

+    2.2579    1.1842    0.0000 H   0  0  0

+    0.5512    2.1430    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13925-00-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.5491    0.0064   -0.2815 C   0  0  0

+    0.1712   -1.1698   -0.1676 C   0  0  0

+    0.0592    1.1703   -0.1367 N   0  0  0

+   -2.0262   -0.0403   -0.5769 C   0  0  0

+    1.4673   -1.1286    0.0860 N   0  0  0

+    1.3555    1.2113    0.1170 C   0  0  0

+   -2.8077   -0.0917    0.7374 C   0  0  0

+    2.0756    0.0356    0.2309 C   0  0  0

+   -0.2965   -2.0367    0.0000 H   0  0  0

+   -1.5708    0.8332    0.0000 H   0  0  0

+   -2.5643    0.7848    0.0000 H   0  0  0

+    1.8233    2.0782    0.0000 H   0  0  0

+   -2.8723    0.8912    0.0000 H   0  0  0

+   -3.7906   -0.1563    0.0000 H   0  0  0

+   -2.7431   -1.0746    0.0000 H   0  0  0

+    3.0601    0.0691    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  6  8  2  0

+  2  9  1  0

+  4 10  1  0

+  4 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7132-67-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.8508    0.3728   -0.0041 C   0  0  0

+   -0.6985   -1.0380   -0.0029 C   0  0  0

+    0.2875    1.2043   -0.0033 C   0  0  0

+   -2.1409    0.9334   -0.0003 C   0  0  0

+    0.5086   -1.6043   -0.0005 N   0  0  0

+   -1.8542   -1.8481   -0.0038 C   0  0  0

+    1.5505    0.5843   -0.0012 C   0  0  0

+    0.1673    2.5784   -0.0040 N   0  0  0

+   -3.2335    0.1165    0.0045 C   0  0  0

+    1.6232   -0.8785    0.0005 C   0  0  0

+   -3.0852   -1.2749   -0.0059 C   0  0  0

+    2.7406    1.3296   -0.0001 C   0  0  0

+   -4.4796    0.6601    0.0086 O   0  0  0

+    2.8940   -1.4869    0.0036 C   0  0  0

+    3.9367    0.6803    0.0019 C   0  0  0

+    4.0101   -0.7106    0.0049 C   0  0  0

+   -2.2621    1.9734    0.0000 H   0  0  0

+   -1.7624   -2.8911    0.0000 H   0  0  0

+    1.0250    3.1789    0.0000 H   0  0  0

+   -0.7816    3.0209    0.0000 H   0  0  0

+   -3.9370   -1.8838    0.0000 H   0  0  0

+    2.7081    2.3761    0.0000 H   0  0  0

+   -5.4393    1.0788    0.0000 H   0  0  0

+    2.9783   -2.5305    0.0000 H   0  0  0

+    4.8221    1.2392    0.0000 H   0  0  0

+    4.9505   -1.1709    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  2  0

+  9 13  1  0

+ 10 14  2  0

+ 12 15  1  0

+ 14 16  1  0

+  7 10  1  0

+  9 11  1  0

+ 15 16  2  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+  8 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6375-16-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -0.4316    0.5484   -0.3300 C   0  0  0

+    0.2001   -0.6820   -0.4367 C   0  0  0

+    0.3029    1.6777    0.0105 C   0  0  0

+   -1.8059    0.6532   -0.5708 N   0  0  0

+    1.5647   -0.7807   -0.2026 C   0  0  0

+    1.6608    1.5763    0.2429 C   0  0  0

+   -2.6707   -0.1240    0.1108 C   0  0  0

+    2.2933    0.3523    0.1376 C   0  0  0

+    2.2046   -2.0178   -0.3085 N   0  0  0

+   -4.1369   -0.1043   -0.2369 C   0  0  0

+   -2.2689   -0.8393    1.0041 O   0  0  0

+    3.7748    0.2462    0.3924 C   0  0  0

+   -0.3679   -1.5409    0.0000 H   0  0  0

+   -0.1541    2.6005    0.0000 H   0  0  0

+   -2.1376    1.6280    0.0000 H   0  0  0

+    2.2287    2.4353    0.0000 H   0  0  0

+    1.6491   -2.8848    0.0000 H   0  0  0

+    3.2332   -2.0654    0.0000 H   0  0  0

+   -4.1231    0.9253    0.0000 H   0  0  0

+   -5.1665   -0.0905    0.0000 H   0  0  0

+   -4.1507   -1.1339    0.0000 H   0  0  0

+    3.7012   -0.7809    0.0000 H   0  0  0

+    4.8019    0.1726    0.0000 H   0  0  0

+    3.8484    1.2733    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  7 10  1  0

+  7 11  2  0

+  8 12  1  0

+  6  8  1  0

+  2 13  1  0

+  3 14  1  0

+  4 15  1  0

+  6 16  1  0

+  9 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+84174-21-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.1101    0.5909    0.5427 C   0  0  0

+   -1.2752    1.0491    0.9195 C   0  0  0

+    1.0356    1.5040    0.0733 C   0  0  0

+    0.4561   -0.7415    0.6721 C   0  0  0

+   -2.2567    0.4143    0.0364 N   0  0  0

+    2.3065    1.0849   -0.2726 C   0  0  0

+    1.7259   -1.1628    0.3269 C   0  0  0

+   -2.6788   -0.7775    0.2922 N   0  0  0

+   -2.7587    1.1330   -1.1374 C   0  0  0

+    2.6523   -0.2499   -0.1489 C   0  0  0

+   -3.4948   -1.3053   -0.4421 O   0  0  0

+    3.8942   -0.6606   -0.4867 F   0  0  0

+   -0.7679    1.8855    0.0000 H   0  0  0

+   -1.9769    1.7308    0.0000 H   0  0  0

+    0.8125    2.4565    0.0000 H   0  0  0

+   -0.2582   -1.4099    0.0000 H   0  0  0

+    3.0204    1.7538    0.0000 H   0  0  0

+    1.9478   -2.1155    0.0000 H   0  0  0

+   -1.9567    1.6932    0.0000 H   0  0  0

+   -3.3189    1.9350    0.0000 H   0  0  0

+   -3.5607    0.5728    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  1  0

+  6 10  2  0

+  8 11  2  0

+ 10 12  1  0

+  7 10  1  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+65002-17-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    1.4981    0.0734    0.2229 C   0  0  2

+    0.1004    0.0116   -0.2117 N   0  0  0

+    2.1233    1.3507   -0.2761 C   0  0  0

+    2.2622   -1.1242   -0.3452 C   0  0  0

+   -0.8710    0.5266    0.5678 C   0  0  0

+    3.4075    1.6232    0.0035 O   0  0  0

+    1.4685    2.1294   -0.9278 O   0  0  0

+    1.5097   -2.6616    0.2554 S   0  0  0

+   -2.3088    0.4630    0.1209 C   0  0  0

+   -0.5880    1.0412    1.6290 O   0  0  0

+   -3.2210    0.3855    1.3467 C   0  0  0

+   -2.6472    1.7167   -0.6882 C   0  0  0

+   -2.5566   -1.0080   -0.9113 S   0  0  0

+    2.5134    0.1307    0.0000 H   0  0  0

+   -0.1232   -0.9805    0.0000 H   0  0  0

+    3.0793   -1.7297    0.0000 H   0  0  0

+    3.0060   -0.4307    0.0000 H   0  0  0

+    4.4023    1.8343    0.0000 H   0  0  0

+    1.0626   -3.5750    0.0000 H   0  0  0

+   -3.3071    1.3988    0.0000 H   0  0  0

+   -4.2343    0.2994    0.0000 H   0  0  0

+   -3.1349   -0.6278    0.0000 H   0  0  0

+   -1.6654    1.9817    0.0000 H   0  0  0

+   -2.9122    2.6985    0.0000 H   0  0  0

+   -3.6290    1.4517    0.0000 H   0  0  0

+   -2.7255   -2.0108    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  5 10  2  0

+  9 11  1  0

+  9 12  1  0

+  9 13  1  0

+  1 14  1  0

+  2 15  1  0

+  4 16  1  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5802-60-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    2.2664    0.1605    0.4418 C   0  0  0

+    1.0983    0.9175    1.0192 C   0  0  0

+    3.4740    0.8019    0.2402 C   0  0  0

+    2.1319   -1.1772    0.1191 C   0  0  0

+    0.0057    0.9547    0.0379 N   0  0  0

+    4.5457    0.1074   -0.2895 C   0  0  0

+    3.2032   -1.8715   -0.4103 C   0  0  0

+   -1.2143    1.3045    0.7775 C   0  0  0

+    0.2852    2.0664   -0.8567 N   0  0  0

+    4.4095   -1.2284   -0.6174 C   0  0  0

+   -2.3410    0.4029    0.3431 C   0  0  0

+   -2.5520   -0.8001    0.9900 C   0  0  0

+   -3.1670    0.7818   -0.6988 C   0  0  0

+   -3.5857   -1.6273    0.5914 C   0  0  0

+   -4.2004   -0.0451   -1.0973 C   0  0  0

+   -4.4079   -1.2512   -0.4539 C   0  0  0

+    1.8593    1.4991    0.0000 H   0  0  0

+    0.8068    1.8299    0.0000 H   0  0  0

+    3.5155    1.7588    0.0000 H   0  0  0

+    1.2685   -1.5919    0.0000 H   0  0  0

+    5.4093    0.5215    0.0000 H   0  0  0

+    3.1624   -2.8284    0.0000 H   0  0  0

+   -0.7679    2.1519    0.0000 H   0  0  0

+   -1.9528    1.9144    0.0000 H   0  0  0

+    1.2064    2.3286    0.0000 H   0  0  0

+   -0.4025    2.7331    0.0000 H   0  0  0

+    5.2047   -1.7623    0.0000 H   0  0  0

+   -1.7279   -1.2882    0.0000 H   0  0  0

+   -3.2839    1.7324    0.0000 H   0  0  0

+   -3.4683   -2.5779    0.0000 H   0  0  0

+   -5.0253    0.4417    0.0000 H   0  0  0

+   -5.2549   -1.6983    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  1  0

+  6 10  2  0

+  8 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  2  0

+ 14 16  2  0

+  7 10  1  0

+ 15 16  1  0

+  2 17  1  0

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+  4 20  1  0

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+  9 25  1  0

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+ 10 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+114607-46-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -1.5909   -0.7126    0.0227 C   0  0  0

+   -2.7121    0.2500   -0.0651 C   0  0  0

+   -0.2910   -0.2991   -0.2616 C   0  0  0

+   -1.8318   -2.0354    0.3961 C   0  0  0

+   -3.9516    0.0011   -0.5553 N   0  0  0

+   -2.6959    1.5075    0.3231 N   0  0  0

+    0.7548   -1.2064   -0.1768 C   0  0  0

+   -0.7851   -2.9313    0.4779 C   0  0  0

+   -4.6499    1.2144   -0.4253 N   0  0  0

+   -3.8346    2.0600    0.1054 N   0  0  0

+    0.5039   -2.5232    0.1909 C   0  0  0

+    2.0602   -0.7969   -0.4614 N   0  0  0

+    2.5950    0.2527    0.1934 C   0  0  0

+    3.9401    0.7701   -0.1978 C   0  0  0

+    1.9834    0.7774    1.1011 O   0  0  0

+    4.4740    1.8180    0.4559 O   0  0  0

+    4.5511    0.2459   -1.1046 O   0  0  0

+   -0.0877    0.6871    0.0000 H   0  0  0

+   -2.7806   -2.3725    0.0000 H   0  0  0

+   -4.3669   -0.9161    0.0000 H   0  0  0

+   -0.9858   -3.9180    0.0000 H   0  0  0

+    1.2567   -3.1918    0.0000 H   0  0  0

+    2.7102   -1.5659    0.0000 H   0  0  0

+    4.9311    2.7152    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  1  0

+  7 11  2  0

+  7 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+ 13 15  2  0

+ 14 16  1  0

+ 14 17  2  0

+  8 11  1  0

+  9 10  2  0

+  3 18  1  0

+  4 19  1  0

+  5 20  1  0

+  8 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 16 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+839-90-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 33                          1 V2000

+   -2.2422   -1.8110   -0.6386 C   0  0  0

+   -3.1669   -1.7615    0.5793 C   0  0  0

+   -1.0714   -0.9640   -0.3976 N   0  0  0

+   -3.5907   -0.4149    0.8012 O   0  0  0

+    0.0303   -1.4850    0.1778 C   0  0  0

+   -1.0941    0.3349   -0.7564 C   0  0  0

+    0.0526   -2.6574    0.4968 O   0  0  0

+    1.1075   -0.7059    0.3992 N   0  0  0

+   -2.0856    0.8035   -1.2798 O   0  0  0

+   -0.0172    1.1143   -0.5343 N   0  0  0

+    2.3053   -1.2723    1.0243 C   0  0  0

+    1.0827    0.5945    0.0459 C   0  0  0

+   -0.0420    2.5263   -0.9238 C   0  0  0

+    3.2389   -1.8139   -0.0602 C   0  0  0

+    2.0538    1.2971    0.2458 O   0  0  0

+   -0.5713    3.3671    0.2397 C   0  0  0

+    3.6167   -0.7512   -0.9376 O   0  0  0

+    0.2815    3.2009    1.3742 O   0  0  0

+   -2.5558   -2.6687    0.0000 H   0  0  0

+   -1.5138   -2.3618    0.0000 H   0  0  0

+   -4.0645   -1.9299    0.0000 H   0  0  0

+   -3.1067   -2.6727    0.0000 H   0  0  0

+   -3.8648    0.4562    0.0000 H   0  0  0

+    3.0841   -0.7954    0.0000 H   0  0  0

+    2.2561   -0.3604    0.0000 H   0  0  0

+    0.8235    2.2350    0.0000 H   0  0  0

+    0.5228    3.2439    0.0000 H   0  0  0

+    2.8300   -2.6304    0.0000 H   0  0  0

+    4.0790   -2.1720    0.0000 H   0  0  0

+   -0.6251    4.2787    0.0000 H   0  0  0

+   -1.4409    3.0882    0.0000 H   0  0  0

+    3.9226    0.1093    0.0000 H   0  0  0

+    1.1778    3.0262    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  5  2  0

+  8  5  1  0

+  9  6  2  0

+ 10  6  1  0

+ 11  8  1  0

+ 12  8  1  0

+ 13 10  1  0

+ 14 11  1  0

+ 15 12  2  0

+ 16 13  1  0

+ 17 14  1  0

+ 18 16  1  0

+ 10 12  1  0

+  1 19  1  0

+  1 20  1  0

+  2 21  1  0

+  2 22  1  0

+  4 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106-91-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -1.2222   -0.3952    0.0131 C   0  0  0

+   -2.4859    0.3536   -0.0291 C   0  0  0

+   -0.0542    0.2614    0.1603 O   0  0  0

+   -1.2306   -1.6070   -0.0797 O   0  0  0

+   -2.4760    1.8557    0.0922 C   0  0  0

+   -3.6390   -0.2946   -0.1744 C   0  0  0

+    1.1944   -0.4786    0.2020 C   0  0  0

+    2.3600    0.4974    0.3746 C   0  0  0

+    3.6757   -0.2824    0.4186 C   0  0  0

+    3.2314    0.4029   -0.7540 O   0  0  0

+   -1.4293    1.8488    0.0000 H   0  0  0

+   -2.4691    2.9024    0.0000 H   0  0  0

+   -3.5227    1.8626    0.0000 H   0  0  0

+   -4.5394    0.2391    0.0000 H   0  0  0

+   -3.6510   -1.3413    0.0000 H   0  0  0

+    0.5627   -1.3132    0.0000 H   0  0  0

+    1.9525   -1.2003    0.0000 H   0  0  0

+    2.0561    1.4991    0.0000 H   0  0  0

+    3.5038   -1.3149    0.0000 H   0  0  0

+    4.7005   -0.0692    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  7  8  1  0

+  8  9  1  0

+  8 10  1  0

+  9 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5989-27-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -0.6818    0.0620   -0.4013 C   0  0  1

+   -2.1590    0.0080   -0.1081 C   0  0  0

+   -0.0347    1.1729    0.4353 C   0  0  0

+   -0.0366   -1.2713   -0.0172 C   0  0  0

+   -2.6395   -0.2652    1.2938 C   0  0  0

+   -3.0255    0.1987   -1.0720 C   0  0  0

+    1.4238    1.3218   -0.0030 C   0  0  0

+    1.4588   -1.1484   -0.0433 C   0  0  0

+    2.0941   -0.0206   -0.0327 C   0  0  0

+    3.6005   -0.0579   -0.0514 C   0  0  0

+    0.4215    0.0196    0.0000 H   0  0  0

+    0.0843    2.2706    0.0000 H   0  0  0

+   -1.0835    1.5178    0.0000 H   0  0  0

+   -1.0819   -1.6268    0.0000 H   0  0  0

+    0.1880   -2.3523    0.0000 H   0  0  0

+   -3.1852    0.6946    0.0000 H   0  0  0

+   -3.5993   -0.8109    0.0000 H   0  0  0

+   -2.0938   -1.2250    0.0000 H   0  0  0

+   -3.3591    1.2512    0.0000 H   0  0  0

+   -3.7702   -0.6165    0.0000 H   0  0  0

+    2.4637    1.6928    0.0000 H   0  0  0

+    1.1805    2.3988    0.0000 H   0  0  0

+    2.0545   -2.0780    0.0000 H   0  0  0

+    3.5732   -1.1617    0.0000 H   0  0  0

+    4.7043   -0.0852    0.0000 H   0  0  0

+    3.6278    1.0459    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  7  9  1  0

+  9 10  1  0

+  8  9  2  0

+  1 11  1  0

+  3 12  1  0

+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84434-42-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -0.9378   -0.0802   -0.0010 C   0  0  0

+   -1.9202    0.9272    0.0003 C   0  0  0

+    0.3821    0.2523    0.0002 N   0  0  0

+   -1.3236   -1.4254    0.0022 C   0  0  0

+   -3.2606    0.5793   -0.0005 C   0  0  0

+   -1.5464    2.2672    0.0028 N   0  0  0

+    1.2804   -0.6734   -0.0011 N   0  0  0

+   -2.6584   -1.7576    0.0067 C   0  0  0

+   -3.6309   -0.7595   -0.0030 C   0  0  0

+   -4.3177    1.6533    0.0010 C   0  0  0

+    2.6065   -0.3394    0.0001 C   0  0  0

+   -4.9795   -1.1056   -0.0042 N   0  0  0

+    3.5825   -1.3397   -0.0012 C   0  0  0

+    2.9920    1.0034   -0.0031 C   0  0  0

+    4.9177   -0.9953    0.0001 C   0  0  0

+    4.3315    1.3328   -0.0018 C   0  0  0

+    5.2923    0.3371    0.0027 C   0  0  0

+   -0.6012   -2.1738    0.0000 H   0  0  0

+   -0.5389    2.5261    0.0000 H   0  0  0

+   -2.2744    3.0102    0.0000 H   0  0  0

+   -2.9431   -2.7581    0.0000 H   0  0  0

+   -3.5764    2.3830    0.0000 H   0  0  0

+   -5.0474    2.3946    0.0000 H   0  0  0

+   -5.0590    0.9236    0.0000 H   0  0  0

+   -5.7072   -0.3623    0.0000 H   0  0  0

+   -5.2593   -2.1075    0.0000 H   0  0  0

+    3.3024   -2.3415    0.0000 H   0  0  0

+    2.2707    1.7529    0.0000 H   0  0  0

+    5.6452   -1.7387    0.0000 H   0  0  0

+    4.6200    2.3322    0.0000 H   0  0  0

+    6.3010    0.5912    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  5 10  1  0

+  7 11  1  0

+  9 12  1  0

+ 11 13  1  0

+ 11 14  2  0

+ 13 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+  8  9  2  0

+ 16 17  2  0

+  4 18  1  0

+  6 19  1  0

+  6 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+82414-02-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    1.3787   -0.2271   -0.0031 C   0  0  0

+    0.0444   -0.6820   -0.0026 C   0  0  0

+    1.6388    1.1584   -0.0010 C   0  0  0

+    2.3894   -1.1027    0.0002 N   0  0  0

+   -0.9850    0.2313   -0.0001 C   0  0  0

+    0.5999    2.0447    0.0014 C   0  0  0

+    3.0598    1.6602   -0.0011 C   0  0  0

+    2.1591   -2.2987    0.0035 O   0  0  0

+   -0.7102    1.5904    0.0018 C   0  0  0

+   -2.3887   -0.2382   -0.0001 N   0  3  0

+   -3.3009    0.5690    0.0021 O   0  0  0

+   -2.6317   -1.4317   -0.0022 O   0  5  0

+   -0.1600   -1.6977    0.0000 H   0  0  0

+    0.7918    3.0628    0.0000 H   0  0  0

+    3.4048    0.6833    0.0000 H   0  0  0

+    4.0367    2.0052    0.0000 H   0  0  0

+    2.7148    2.6371    0.0000 H   0  0  0

+   -1.4903    2.2722    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+  6  9  1  0

+  2 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10387-13-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.6932   -1.2039    0.2413 C   0  0  0

+   -0.6927   -1.2049   -0.2378 C   0  0  0

+    1.3555    0.0011    0.4696 C   0  0  0

+    1.3367   -2.4414    0.4582 C   0  0  0

+   -1.3561   -0.0008   -0.4678 C   0  0  0

+   -1.3329   -2.4433   -0.4590 C   0  0  0

+    0.6923    1.2048    0.2396 C   0  0  0

+    2.7797    0.0022    0.9625 C   0  0  0

+    0.6644   -3.5965    0.2206 C   0  0  0

+   -0.6939    1.2038   -0.2396 C   0  0  0

+   -2.7802   -0.0018   -0.9607 C   0  0  0

+   -0.6577   -3.5974   -0.2254 C   0  0  0

+    1.3327    2.4434    0.4598 C   0  0  0

+    3.9035    0.0014   -0.4474 Cl  0  0  0

+   -1.3355    2.4414   -0.4621 C   0  0  0

+   -3.9041   -0.0016    0.4491 Cl  0  0  0

+    0.6576    3.5975    0.2254 C   0  0  0

+   -0.6615    3.5965   -0.2297 C   0  0  0

+    2.3674   -2.4659    0.0000 H   0  0  0

+   -2.3636   -2.4702    0.0000 H   0  0  0

+    3.2954    0.8950    0.0000 H   0  0  0

+    2.2639    0.8949    0.0000 H   0  0  0

+    1.1786   -4.4901    0.0000 H   0  0  0

+   -3.2956   -0.8947    0.0000 H   0  0  0

+   -2.2643   -0.8945    0.0000 H   0  0  0

+   -1.1703   -4.4919    0.0000 H   0  0  0

+    2.3634    2.4703    0.0000 H   0  0  0

+   -2.3662    2.4671    0.0000 H   0  0  0

+    1.1702    4.4920    0.0000 H   0  0  0

+   -1.1753    4.4904    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  1  0

+ 10 15  1  0

+ 11 16  1  0

+ 13 17  2  0

+ 15 18  2  0

+  7 10  1  0

+  9 12  1  0

+ 17 18  1  0

+  4 19  1  0

+  6 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+82-68-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.2459   -0.0001    0.0025 C   0  0  0

+   -0.5546   -1.1980    0.0021 C   0  0  0

+   -0.5543    1.1982    0.0022 C   0  0  0

+   -2.7260    0.0000   -0.0028 N   0  3  0

+    0.8300   -1.1986    0.0008 C   0  0  0

+   -1.4231   -2.7011    0.0026 Cl  0  0  0

+    0.8299    1.1987    0.0013 C   0  0  0

+   -1.4227    2.7013    0.0022 Cl  0  0  0

+   -3.3388   -0.0026    1.0498 O   0  0  0

+   -3.3312    0.0026   -1.0598 O   0  5  0

+    1.5223   -0.0002    0.0004 C   0  0  0

+    1.6975   -2.7023   -0.0009 Cl  0  0  0

+    1.6975    2.7023    0.0003 Cl  0  0  0

+    3.2583   -0.0002   -0.0018 Cl  0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  7 13  1  0

+ 11 14  1  0

+  7 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+15625-89-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 40                          1 V2000

+    0.0000   -0.8425   -0.3046 C   0  0  0

+   -1.2493   -1.0114    0.5624 C   0  0  0

+    0.0000    0.5526   -0.9328 C   0  0  0

+    1.2492   -1.0114    0.5624 C   0  0  0

+    0.0000   -1.8998   -1.4105 C   0  0  0

+   -2.4348   -0.8511   -0.2604 O   0  0  0

+    0.0000    1.5559    0.1167 O   0  0  0

+    2.4348   -0.8512   -0.2604 O   0  0  0

+   -0.0001   -3.2949   -0.7823 C   0  0  0

+   -3.6591   -0.9589    0.2932 C   0  0  0

+    0.0001    2.8655   -0.2028 C   0  0  0

+    3.6591   -0.9590    0.2932 C   0  0  0

+   -4.8589   -0.7966   -0.5396 C   0  0  0

+   -3.7707   -1.1903    1.4811 O   0  0  0

+    0.0001    3.8810    0.8594 C   0  0  0

+    0.0001    3.2064   -1.3694 O   0  0  0

+    4.8589   -0.7969   -0.5396 C   0  0  0

+    3.7706   -1.1904    1.4811 O   0  0  0

+   -6.0677   -0.9031    0.0070 C   0  0  0

+    0.0001    5.1739    0.5439 C   0  0  0

+    6.0676   -0.9033    0.0070 C   0  0  0

+   -1.7386   -1.7775    0.0000 H   0  0  0

+   -0.7600   -1.7775    0.0000 H   0  0  0

+   -0.7873    1.0071    0.0000 H   0  0  0

+   -0.7873    0.0981    0.0000 H   0  0  0

+    0.7599   -1.7775    0.0000 H   0  0  0

+    1.7385   -1.7775    0.0000 H   0  0  0

+    0.7872   -2.3544    0.0000 H   0  0  0

+    0.7873   -1.4453    0.0000 H   0  0  0

+   -0.9091   -3.2948    0.0000 H   0  0  0

+   -0.0002   -4.2039    0.0000 H   0  0  0

+    0.9089   -3.2950    0.0000 H   0  0  0

+   -4.8377    0.1122    0.0000 H   0  0  0

+   -0.9089    3.8810    0.0000 H   0  0  0

+    4.8378    0.1119    0.0000 H   0  0  0

+   -6.5896   -0.1588    0.0000 H   0  0  0

+   -6.4514   -1.7272    0.0000 H   0  0  0

+    0.7874    5.6284    0.0000 H   0  0  0

+   -0.7872    5.6284    0.0000 H   0  0  0

+    6.4513   -1.7274    0.0000 H   0  0  0

+    6.5894   -0.1589    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7 11  1  0

+  8 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+ 11 15  1  0

+ 11 16  2  0

+ 12 17  1  0

+ 12 18  2  0

+ 13 19  2  0

+ 15 20  2  0

+ 17 21  2  0

+  2 22  1  0

+  2 23  1  0

+  3 24  1  0

+  3 25  1  0

+  4 26  1  0

+  4 27  1  0

+  5 28  1  0

+  5 29  1  0

+  9 30  1  0

+  9 31  1  0

+  9 32  1  0

+ 13 33  1  0

+ 15 34  1  0

+ 17 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+ 21 40  1  0

+ 21 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+587-04-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -2.4421   -1.0869   -0.0003 C   0  0  0

+   -3.5546   -0.6046    0.0006 O   0  0  0

+   -1.2600   -0.2101    0.0010 C   0  0  0

+    0.0244   -0.7626    0.0000 C   0  0  0

+   -1.4159    1.1799   -0.0026 C   0  0  0

+    1.1279    0.0666    0.0012 C   0  0  0

+   -0.3041    1.9951   -0.0014 C   0  0  0

+    2.7241   -0.6160   -0.0007 Cl  0  0  0

+    0.9646    1.4418    0.0034 C   0  0  0

+   -2.3234   -2.1187    0.0000 H   0  0  0

+    0.1478   -1.7939    0.0000 H   0  0  0

+   -2.3671    1.5970    0.0000 H   0  0  0

+   -0.4189    3.0274    0.0000 H   0  0  0

+    1.7984    2.0611    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  5  2  0

+  8  6  1  0

+  9  6  2  0

+  7  9  1  0

+  1 10  1  0

+  4 11  1  0

+  5 12  1  0

+  7 13  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91-59-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.2803    0.6222   -0.0029 C   0  0  0

+   -0.5138   -0.7759   -0.0009 C   0  0  0

+    1.0397    1.1016   -0.0023 C   0  0  0

+   -1.3752    1.5042    0.0004 C   0  0  0

+    0.5783   -1.6615    0.0016 C   0  0  0

+   -1.8358   -1.2525   -0.0010 C   0  0  0

+    2.0865    0.2063    0.0002 C   0  0  0

+   -2.6415    1.0057    0.0055 C   0  0  0

+    1.8466   -1.1734    0.0021 C   0  0  0

+   -2.8710   -0.3690   -0.0030 C   0  0  0

+    3.4002    0.6792    0.0003 N   0  0  0

+    1.2270    2.1335    0.0000 H   0  0  0

+   -1.2169    2.5409    0.0000 H   0  0  0

+    0.4143   -2.6973    0.0000 H   0  0  0

+   -2.0238   -2.2842    0.0000 H   0  0  0

+   -3.4566    1.6656    0.0000 H   0  0  0

+    2.6569   -1.8392    0.0000 H   0  0  0

+   -3.8564   -0.7281    0.0000 H   0  0  0

+    4.2012    0.0023    0.0000 H   0  0  0

+    3.5860    1.7114    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  7 11  1  0

+  7  9  1  0

+  8 10  1  0

+  3 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-47-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.0894    0.2249   -0.0299 C   0  0  0

+    1.0101   -0.8046   -0.0226 C   0  0  0

+    0.5189    1.5389   -0.0044 C   0  0  0

+   -1.6345   -0.1365   -0.0792 S   0  0  0

+    2.3689   -0.5187    0.0103 C   0  0  0

+    1.8713    1.8271    0.0284 C   0  0  0

+   -2.1164   -0.2524    1.3599 O   0  0  0

+   -2.2583    1.0280   -0.6026 O   0  0  0

+   -1.7395   -1.4431   -0.6279 O   0  0  0

+    2.7971    0.8027    0.0359 C   0  0  0

+    3.3027   -1.5574    0.0183 N   0  0  0

+    0.6870   -1.7898    0.0000 H   0  0  0

+   -0.1744    2.3098    0.0000 H   0  0  0

+    2.1905    2.8135    0.0000 H   0  0  0

+   -3.1245   -0.4948    0.0000 H   0  0  0

+    3.8110    1.0196    0.0000 H   0  0  0

+    2.9815   -2.5432    0.0000 H   0  0  0

+    4.3170   -1.3426    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

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+  5 10  1  0

+  5 11  1  0

+  6 10  2  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+  7 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+543-67-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.7723   -0.4661    0.0000 C   0  0  0

+   -0.5002    0.2333    0.0000 O   0  0  0

+    1.9140    0.5524    0.0000 C   0  0  0

+   -1.5419   -0.3978    0.0000 N   0  0  0

+    3.2549   -0.1846    0.0000 C   0  0  0

+   -2.6093    0.1889    0.0000 O   0  0  0

+    0.1432   -1.3551    0.0000 H   0  0  0

+    1.5845   -1.1916    0.0000 H   0  0  0

+    2.5431    1.4414    0.0000 H   0  0  0

+    1.1018    1.2779    0.0000 H   0  0  0

+    2.7303   -1.1390    0.0000 H   0  0  0

+    4.2093   -0.7092    0.0000 H   0  0  0

+    3.7795    0.7698    0.0000 H   0  0  0

+  1  2  1  0

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+  4  6  2  0

+  1  7  1  0

+  1  8  1  0

+  3  9  1  0

+  3 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4648-33-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    1.3248   -0.3415    0.0074 C   0  0  0

+    2.1426   -1.4750    0.0065 C   0  0  0

+    1.9045    0.9298    0.0045 C   0  0  0

+   -0.1418   -0.4866    0.0052 C   0  0  0

+    3.5140   -1.3314    0.0027 C   0  0  0

+    3.2779    1.0577    0.0007 C   0  0  0

+   -0.9244    0.6045    0.0061 C   0  0  0

+    4.0811   -0.0689   -0.0001 C   0  0  0

+   -2.3907    0.4595    0.0039 C   0  0  0

+    5.5543    0.0768   -0.0041 N   0  3  0

+   -3.2073    1.5937    0.0048 C   0  0  0

+   -2.9694   -0.8131   -0.0049 C   0  0  0

+    6.0565    1.1865   -0.0066 O   0  0  0

+    6.2642   -0.9129   -0.0049 O   0  5  0

+   -4.5782    1.4530    0.0023 C   0  0  0

+   -4.3409   -0.9437   -0.0073 C   0  0  0

+   -5.1485    0.1867   -0.0011 C   0  0  0

+   -6.5005    0.0529   -0.0031 O   0  0  0

+   -6.7768   -1.3491   -0.0064 C   0  0  0

+    1.7179   -2.4241    0.0000 H   0  0  0

+    1.3021    1.7773    0.0000 H   0  0  0

+   -0.5705   -1.4339    0.0000 H   0  0  0

+    4.1236   -2.1737    0.0000 H   0  0  0

+    3.7107    2.0032    0.0000 H   0  0  0

+   -0.4957    1.5518    0.0000 H   0  0  0

+   -2.7812    2.5422    0.0000 H   0  0  0

+   -2.3657   -1.6597    0.0000 H   0  0  0

+   -5.1866    2.2963    0.0000 H   0  0  0

+   -4.7722   -1.8898    0.0000 H   0  0  0

+   -7.7970   -1.1480    0.0000 H   0  0  0

+   -6.9779   -2.3693    0.0000 H   0  0  0

+   -5.7566   -1.5502    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

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+  6  8  2  0

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+ 15 28  1  0

+ 16 29  1  0

+ 19 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6377-12-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+    1.0059   -0.4624   -0.0011 C   0  0  0

+   -0.4524   -0.2434   -0.0005 C   0  0  0

+    1.6001    0.8082   -0.0004 C   0  0  0

+    1.8031   -1.6048    0.0029 C   0  0  0

+   -0.6465    1.1458    0.0005 C   0  0  0

+   -1.5492   -1.1017   -0.0008 C   0  0  0

+    0.5963    1.7598    0.0006 N   0  0  0

+    2.9881    0.9117   -0.0008 C   0  0  0

+    3.1757   -1.4820    0.0009 C   0  0  0

+   -1.9408    1.6557    0.0009 C   0  0  0

+   -2.8308   -0.5781    0.0000 C   0  0  0

+    3.7647   -0.2267   -0.0018 C   0  0  0

+   -3.0214    0.8006    0.0002 C   0  0  0

+   -3.9365   -1.4365   -0.0007 N   0  0  0

+    1.3622   -2.5507    0.0000 H   0  0  0

+   -1.4056   -2.1354    0.0000 H   0  0  0

+    0.7522    2.7917    0.0000 H   0  0  0

+    3.4409    1.8519    0.0000 H   0  0  0

+    3.7741   -2.3370    0.0000 H   0  0  0

+   -2.0937    2.6880    0.0000 H   0  0  0

+    4.8050   -0.1433    0.0000 H   0  0  0

+   -3.9898    1.1896    0.0000 H   0  0  0

+   -4.9029   -1.0426    0.0000 H   0  0  0

+   -3.7944   -2.4704    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+  4 15  1  0

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+  9 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+645-49-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    1.8852    0.2415   -0.0019 C   0  0  0

+    0.4360    0.5103   -0.0018 C   0  0  0

+    2.7957    1.3012   -0.0019 C   0  0  0

+    2.3552   -1.0746    0.0039 C   0  0  0

+   -0.4360   -0.5103   -0.0018 C   0  0  0

+    4.1505    1.0420   -0.0016 C   0  0  0

+    3.7124   -1.3184    0.0042 C   0  0  0

+   -1.8852   -0.2415   -0.0017 C   0  0  0

+    4.6085   -0.2636   -0.0012 C   0  0  0

+   -2.7957   -1.3012   -0.0016 C   0  0  0

+   -2.3552    1.0746    0.0042 C   0  0  0

+   -4.1505   -1.0420   -0.0016 C   0  0  0

+   -3.7124    1.3184    0.0042 C   0  0  0

+   -4.6085    0.2636   -0.0015 C   0  0  0

+    0.0897    1.4889    0.0000 H   0  0  0

+    2.4535    2.2812    0.0000 H   0  0  0

+    1.6843   -1.8667    0.0000 H   0  0  0

+   -0.0897   -1.4889    0.0000 H   0  0  0

+    4.8281    1.8284    0.0000 H   0  0  0

+    4.0629   -2.2955    0.0000 H   0  0  0

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+   -2.4535   -2.2812    0.0000 H   0  0  0

+   -1.6843    1.8667    0.0000 H   0  0  0

+   -4.8281   -1.8284    0.0000 H   0  0  0

+   -4.0629    2.2955    0.0000 H   0  0  0

+   -5.6291    0.4529    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+54965-24-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 78 79                          1 V2000

+   -7.8927   -1.9461   -0.1861 C   0  0  0

+   -9.2105   -2.1151   -0.4556 C   0  0  0

+   -7.3510   -0.5871    0.0338 C   0  0  0

+   -6.9971   -3.1215   -0.1059 C   0  0  0

+  -10.1636   -1.0311   -0.1741 C   0  0  0

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+   -7.0442   -0.1568    1.3256 C   0  0  0

+   -7.1400    0.2662   -1.0509 C   0  0  0

+   -6.2496   -3.5101   -1.2186 C   0  0  0

+   -6.8922   -3.8424    1.0840 C   0  0  0

+  -10.6405   -0.2263   -1.2144 C   0  0  0

+  -10.6024   -0.8029    1.1343 C   0  0  0

+  -10.3148   -4.2743    0.0615 C   0  0  0

+   -6.5392    1.1102    1.5265 C   0  0  0

+   -6.6348    1.5313   -0.8420 C   0  0  0

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+   -5.1873    5.2421   -0.4795 C   0  0  0

+   -6.1728    6.0812    0.2152 N   0  0  0

+   -5.5011    6.6262    1.4025 C   0  0  0

+   -6.4562    7.2194   -0.6692 C   0  0  0

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+   13.1329   -1.1990    1.3647 O   0  0  0

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+   11.4586    2.2673   -1.0109 O   0  0  0

+   12.4291    0.4018   -1.6900 O   0  0  0

+   17.6248   -0.7872    1.7044 O   0  0  0

+   16.3781   -1.5544    0.0489 O   0  0  0

+   -9.3001   -4.1216    0.0000 H   0  0  0

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+  1  2  2  0

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+ 33 75  1  0

+ 36 76  1  0

+ 38 77  1  0

+ 40 78  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+85-44-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 16                          1 V2000

+   -0.2856    0.7050   -0.0019 C   0  0  0

+   -0.2856   -0.7050   -0.0012 C   0  0  0

+    1.1344    1.1106   -0.0006 C   0  0  0

+   -1.4886    1.3941    0.0016 C   0  0  0

+    1.1344   -1.1106    0.0005 C   0  0  0

+   -1.4886   -1.3941   -0.0022 C   0  0  0

+    1.8980    0.0000    0.0007 O   0  0  0

+    1.5451    2.2531   -0.0013 O   0  0  0

+   -2.6829    0.6913    0.0056 C   0  0  0

+    1.5451   -2.2530    0.0020 O   0  0  0

+   -2.6829   -0.6913   -0.0038 C   0  0  0

+   -1.4947    2.4334    0.0000 H   0  0  0

+   -1.4947   -2.4334    0.0000 H   0  0  0

+   -3.5851    1.2072    0.0000 H   0  0  0

+   -3.5851   -1.2072    0.0000 H   0  0  0

+  1  2  2  0

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+  5  7  1  0

+  9 11  1  0

+  4 12  1  0

+  6 13  1  0

+  9 14  1  0

+ 11 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+134-20-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    0.1863    0.1867   -0.1107 C   0  0  0

+    0.9991   -0.9251    0.1622 C   0  0  0

+    0.7714    1.4457   -0.2741 C   0  0  0

+   -1.2730    0.0264   -0.2302 C   0  0  0

+    2.3751   -0.7613    0.2667 C   0  0  0

+    0.4313   -2.1812    0.3272 N   0  0  0

+    2.1371    1.5877   -0.1667 C   0  0  0

+   -2.0939    0.6752    0.6192 O   0  0  0

+   -1.7368   -0.6908   -1.0946 O   0  0  0

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+   -3.5325    0.5173    0.5015 C   0  0  0

+    0.1715    2.2866    0.0000 H   0  0  0

+    2.9864   -1.5939    0.0000 H   0  0  0

+   -0.5966   -2.2833    0.0000 H   0  0  0

+    1.0337   -3.0203    0.0000 H   0  0  0

+    2.5575    2.5312    0.0000 H   0  0  0

+    3.9643    0.5942    0.0000 H   0  0  0

+   -3.6452    1.5441    0.0000 H   0  0  0

+   -4.5593    0.4046    0.0000 H   0  0  0

+   -3.4198   -0.5095    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  5 10  2  0

+  8 11  1  0

+  7 10  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+114-26-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+   -0.2664   -0.8109    0.4486 C   0  0  0

+   -1.1545   -0.0752   -0.3301 C   0  0  0

+    0.9187   -0.2643    0.8316 O   0  0  0

+   -0.5946   -2.0998    0.8378 C   0  0  0

+   -2.3607   -0.6368   -0.7177 C   0  0  0

+   -0.8393    1.1917   -0.7102 O   0  0  0

+    1.9759   -0.2971   -0.0018 C   0  0  0

+   -1.8019   -2.6518    0.4526 C   0  0  0

+   -2.6793   -1.9249   -0.3308 C   0  0  0

+   -1.2965    2.0603    0.3283 C   0  0  0

+    3.1756    0.1551    0.4135 N   0  0  0

+    1.8481   -0.7346   -1.1283 O   0  0  0

+   -0.1083    2.8281    0.9110 C   0  0  0

+   -2.3117    3.0508   -0.2455 C   0  0  0

+    4.3258    0.1194   -0.4932 C   0  0  0

+    0.1568   -2.7271    0.0000 H   0  0  0

+   -3.1164   -0.0147    0.0000 H   0  0  0

+   -1.9303   -3.6222    0.0000 H   0  0  0

+   -3.6090   -2.2312    0.0000 H   0  0  0

+   -2.0809    1.4749    0.0000 H   0  0  0

+    3.0151    1.1207    0.0000 H   0  0  0

+    0.4229    2.0060    0.0000 H   0  0  0

+    0.7138    3.3593    0.0000 H   0  0  0

+   -0.6395    3.6502    0.0000 H   0  0  0

+   -1.6282    3.7514    0.0000 H   0  0  0

+   -3.0123    3.7343    0.0000 H   0  0  0

+   -2.9952    2.3502    0.0000 H   0  0  0

+    4.2954   -0.8589    0.0000 H   0  0  0

+    5.3041    0.0890    0.0000 H   0  0  0

+    4.3562    1.0977    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  7 12  2  0

+ 10 13  1  0

+ 10 14  1  0

+ 11 15  1  0

+  8  9  1  0

+  4 16  1  0

+  5 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121808-62-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -1.0443   -0.6269    0.2188 N   0  0  0

+   -1.4952    0.5679   -0.4746 C   0  0  2

+    0.2652   -0.8911    0.3975 C   0  0  0

+   -2.0971   -1.5349    0.7237 C   0  0  0

+   -0.9792    1.7744    0.2664 C   0  0  0

+   -3.0334    0.6912   -0.6038 C   0  0  0

+    1.3059   -0.0175   -0.2542 C   0  0  1

+    0.6060   -1.8319    1.0829 O   0  0  0

+   -3.5195   -1.0731   -0.3606 S   0  0  0

+   -1.2630    3.0081   -0.1798 O   0  0  0

+   -0.3101    1.6311    1.2623 O   0  0  0

+    2.4918    0.0863    0.6043 N   0  0  0

+    1.8022   -0.6652   -1.5660 C   0  0  0

+    3.6237   -0.0443   -0.1088 C   0  0  0

+    3.2962   -0.2665   -1.5689 C   0  0  0

+    4.7446    0.0090    0.3514 O   0  0  0

+   -0.5376    0.5472    0.0000 H   0  0  0

+   -2.5526   -2.3774    0.0000 H   0  0  0

+   -1.3508   -2.1352    0.0000 H   0  0  0

+   -2.8970    1.6392    0.0000 H   0  0  0

+   -3.9710    0.8870    0.0000 H   0  0  0

+    0.9393    0.8673    0.0000 H   0  0  0

+   -1.4777    3.9415    0.0000 H   0  0  0

+    2.5050    1.0440    0.0000 H   0  0  0

+    0.9724   -1.1434    0.0000 H   0  0  0

+    2.1679   -1.5504    0.0000 H   0  0  0

+    3.1521   -1.2134    0.0000 H   0  0  0

+    4.1062   -0.7776    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  7  3  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  2  0

+  7 12  1  0

+  7 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 14 16  2  0

+  6  9  1  0

+ 14 15  1  0

+  2 17  1  0

+  4 18  1  0

+  4 19  1  0

+  6 20  1  0

+  6 21  1  0

+  7 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+18691-97-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+   -1.8987    0.7077   -0.0024 C   0  0  0

+   -1.9768   -0.7036   -0.0016 C   0  0  0

+   -0.6509    1.2247   -0.0019 N   0  0  0

+   -3.1312    1.4011    0.0021 C   0  0  0

+   -0.2644   -1.1771   -0.0003 S   0  0  0

+   -3.1713   -1.3795   -0.0015 C   0  0  0

+    0.4246    0.4721   -0.0009 C   0  0  0

+   -4.3190    0.7178    0.0069 C   0  0  0

+   -4.3577   -0.6691   -0.0022 C   0  0  0

+    1.7549    0.8578   -0.0007 N   0  0  0

+    2.7271   -0.0756    0.0005 C   0  0  0

+    2.1051    2.2803   -0.0018 C   0  0  0

+    4.0216    0.2997    0.0007 N   0  0  0

+    2.4365   -1.2561    0.0015 O   0  0  0

+    5.0784   -0.7148    0.0020 C   0  0  0

+   -3.1362    2.4391    0.0000 H   0  0  0

+   -3.1841   -2.4174    0.0000 H   0  0  0

+   -5.2102    1.2500    0.0000 H   0  0  0

+   -5.2678   -1.1683    0.0000 H   0  0  0

+    3.1130    2.0322    0.0000 H   0  0  0

+    2.3532    3.2882    0.0000 H   0  0  0

+    1.0972    2.5284    0.0000 H   0  0  0

+    4.2697    1.3076    0.0000 H   0  0  0

+    4.3596   -1.4636    0.0000 H   0  0  0

+    5.8272   -1.4336    0.0000 H   0  0  0

+    5.7972    0.0340    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  6  9  2  0

+  7 10  1  0

+ 10 11  1  0

+ 10 12  1  0

+ 11 13  1  0

+ 11 14  2  0

+ 13 15  1  0

+  5  7  1  0

+  8  9  1  0

+  4 16  1  0

+  6 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84-64-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 47                          1 V2000

+   -1.1578   -0.5719    0.4048 C   0  0  0

+   -2.2185   -0.3385   -0.3920 O   0  0  0

+   -0.9420    0.1516    1.3561 O   0  0  0

+   -0.2598   -1.7126    0.1250 C   0  0  0

+   -3.1038    0.7782   -0.1137 C   0  0  0

+    1.1187   -1.4988   -0.0640 C   0  0  0

+   -0.7715   -3.0055    0.0524 C   0  0  0

+   -3.7043    1.2918   -1.4239 C   0  0  0

+   -4.2280    0.3181    0.8167 C   0  0  0

+    1.6773   -0.1322    0.0157 C   0  0  0

+    1.9529   -2.5822   -0.3269 C   0  0  0

+    0.0720   -4.0688   -0.2096 C   0  0  0

+   -4.6372    2.4684   -1.1306 C   0  0  0

+   -5.1609    1.4948    1.1099 C   0  0  0

+    3.0099    0.0553   -0.0437 O   0  0  0

+    0.9346    0.8213    0.1348 O   0  0  0

+    1.4261   -3.8580   -0.4010 C   0  0  0

+   -5.7613    2.0084   -0.2002 C   0  0  0

+    3.5584    1.3974    0.0346 C   0  0  0

+    5.0843    1.3308   -0.0563 C   0  0  0

+    5.6623    2.7450    0.0262 C   0  0  0

+    7.1881    2.6784   -0.0647 C   0  0  0

+   -2.3583    1.4965    0.0000 H   0  0  0

+   -1.7956   -3.1570    0.0000 H   0  0  0

+   -4.7165    1.0749    0.0000 H   0  0  0

+   -3.9587    0.2883    0.0000 H   0  0  0

+   -5.0960   -0.2461    0.0000 H   0  0  0

+   -3.7477   -0.5990    0.0000 H   0  0  0

+    2.9791   -2.4457    0.0000 H   0  0  0

+   -0.3051   -5.0329    0.0000 H   0  0  0

+   -3.7692    3.0326    0.0000 H   0  0  0

+   -5.1175    3.3855    0.0000 H   0  0  0

+   -4.1486    1.7116    0.0000 H   0  0  0

+   -4.9065    2.4983    0.0000 H   0  0  0

+    2.0664   -4.6715    0.0000 H   0  0  0

+   -6.2995    2.8927    0.0000 H   0  0  0

+   -6.5498    1.3376    0.0000 H   0  0  0

+    3.7217    2.4197    0.0000 H   0  0  0

+    2.5616    1.6767    0.0000 H   0  0  0

+    4.9210    0.3085    0.0000 H   0  0  0

+    6.0811    1.0515    0.0000 H   0  0  0

+    5.8256    3.7673    0.0000 H   0  0  0

+    4.6655    3.0243    0.0000 H   0  0  0

+    7.1430    1.6442    0.0000 H   0  0  0

+    8.2223    2.6333    0.0000 H   0  0  0

+    7.2332    3.7126    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  1  0

+  6  4  2  0

+  7  4  1  0

+  8  5  1  0

+  9  5  1  0

+ 10  6  1  0

+ 11  6  1  0

+ 12  7  2  0

+ 13  8  1  0

+ 14  9  1  0

+ 15 10  1  0

+ 16 10  2  0

+ 17 11  2  0

+ 18 13  1  0

+ 19 15  1  0

+ 20 19  1  0

+ 21 20  1  0

+ 22 21  1  0

+ 12 17  1  0

+ 14 18  1  0

+  5 23  1  0

+  7 24  1  0

+  8 25  1  0

+  8 26  1  0

+  9 27  1  0

+  9 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 14 33  1  0

+ 14 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 19 38  1  0

+ 19 39  1  0

+ 20 40  1  0

+ 20 41  1  0

+ 21 42  1  0

+ 21 43  1  0

+ 22 44  1  0

+ 22 45  1  0

+ 22 46  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+133591-33-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.3570   -0.0699    0.0000 C   0  0  0

+   -1.7564   -0.5339    0.0174 C   0  0  0

+   -0.4029    1.3317   -0.0307 C   0  0  0

+    0.8712   -0.7270    0.0133 C   0  0  0

+   -2.5576    0.6172   -0.0039 C   0  0  0

+   -2.3480   -1.7946    0.0483 C   0  0  0

+   -1.7293    1.7249   -0.0327 N   0  0  0

+    0.7874    2.0525   -0.0527 C   0  0  0

+    2.0392    0.0040   -0.0104 C   0  0  0

+    0.9225   -2.2325    0.0541 C   0  0  0

+   -3.9429    0.4838    0.0061 C   0  0  0

+   -3.7215   -1.9064    0.0578 C   0  0  0

+    1.9955    1.3895   -0.0438 C   0  0  0

+    0.7553    3.5588   -0.0859 C   0  0  0

+    3.3453   -0.6923    0.0042 N   0  3  0

+   -4.5150   -0.7695    0.0367 C   0  0  0

+    4.0739   -0.5999    0.9758 O   0  0  0

+    3.6913   -1.3579   -0.9555 O   0  5  0

+   -1.7541   -2.6505    0.0000 H   0  0  0

+   -2.0573    2.7137    0.0000 H   0  0  0

+   -0.1186   -2.2680    0.0000 H   0  0  0

+    0.9580   -3.2736    0.0000 H   0  0  0

+    1.9636   -2.1970    0.0000 H   0  0  0

+   -4.5476    1.3321    0.0000 H   0  0  0

+   -4.1653   -2.8489    0.0000 H   0  0  0

+    2.8835    1.9342    0.0000 H   0  0  0

+    1.7968    3.5810    0.0000 H   0  0  0

+    0.7331    4.6003    0.0000 H   0  0  0

+   -0.2862    3.5366    0.0000 H   0  0  0

+   -5.5525   -0.8637    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  8 13  2  0

+  8 14  1  0

+  9 15  1  0

+ 11 16  2  0

+ 15 17  2  0

+ 15 18  1  0

+  5  7  1  0

+  9 13  1  0

+ 12 16  1  0

+  6 19  1  0

+  7 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109-86-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.1728   -0.7486   -0.2518 C   0  0  0

+   -1.2716   -0.6477    0.2427 C   0  0  0

+    0.9436    0.3163    0.3087 O   0  0  0

+   -1.8267    0.6057   -0.1608 O   0  0  0

+    2.2753    0.1680   -0.1879 C   0  0  0

+   -0.0840   -1.7322    0.0000 H   0  0  0

+    1.0921   -1.1824    0.0000 H   0  0  0

+   -2.2553   -0.9038    0.0000 H   0  0  0

+   -1.1777   -1.6599    0.0000 H   0  0  0

+   -2.2383    1.5352    0.0000 H   0  0  0

+    2.1628   -0.8423    0.0000 H   0  0  0

+    3.2856    0.0555    0.0000 H   0  0  0

+    2.3878    1.1783    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  1  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+102-50-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    1.1579   -0.2604   -0.0022 C   0  0  0

+    0.1289   -1.1902   -0.0017 C   0  0  0

+    0.8680    1.0962   -0.0016 C   0  0  0

+    2.4519   -0.6789    0.0024 O   0  0  0

+   -1.1856   -0.7660   -0.0005 C   0  0  0

+   -0.4456    1.5219   -0.0004 C   0  0  0

+    3.2659    0.4957    0.0006 C   0  0  0

+   -1.4767    0.5915    0.0001 C   0  0  0

+   -2.3036   -1.7765    0.0005 C   0  0  0

+   -2.8082    1.0221    0.0017 N   0  0  0

+    0.3472   -2.2079    0.0000 H   0  0  0

+    1.6409    1.7934    0.0000 H   0  0  0

+   -0.6629    2.5398    0.0000 H   0  0  0

+    4.1214   -0.0972    0.0000 H   0  0  0

+    3.8588    1.3512    0.0000 H   0  0  0

+    2.4104    1.0886    0.0000 H   0  0  0

+   -3.0015   -1.0043    0.0000 H   0  0  0

+   -3.0758   -2.4744    0.0000 H   0  0  0

+   -1.6057   -2.5487    0.0000 H   0  0  0

+   -3.0260    2.0399    0.0000 H   0  0  0

+   -3.5807    0.3246    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  8 10  1  0

+  6  8  1  0

+  2 11  1  0

+  3 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3234-28-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 43                          1 V2000

+   -6.2008    0.3885   -0.3548 C   0  0  0

+   -7.4539   -0.4753   -0.1988 C   0  0  0

+   -6.9926    0.3970    0.8348 O   0  0  0

+   -4.9563   -0.4734   -0.1330 C   0  0  0

+   -3.7032    0.3904   -0.2890 C   0  0  0

+   -2.4588   -0.4716   -0.0672 C   0  0  0

+   -1.2056    0.3923   -0.2232 C   0  0  0

+    0.0388   -0.4697   -0.0014 C   0  0  0

+    1.2920    0.3941   -0.1574 C   0  0  0

+    2.5364   -0.4678    0.0644 C   0  0  0

+    3.7896    0.3960   -0.0917 C   0  0  0

+    5.0340   -0.4660    0.1301 C   0  0  0

+    6.2872    0.3979   -0.0259 C   0  0  0

+    7.5316   -0.4641    0.1959 C   0  0  0

+    8.7847    0.3998    0.0399 C   0  0  0

+   -5.8564    1.4704    0.0000 H   0  0  0

+   -8.5807   -0.3359    0.0000 H   0  0  0

+   -7.1838   -1.5781    0.0000 H   0  0  0

+   -5.7103   -1.3223    0.0000 H   0  0  0

+   -4.2042   -1.3239    0.0000 H   0  0  0

+   -2.9492    1.2392    0.0000 H   0  0  0

+   -4.4553    1.2410    0.0000 H   0  0  0

+   -3.2128   -1.3204    0.0000 H   0  0  0

+   -1.7067   -1.3222    0.0000 H   0  0  0

+   -0.4516    1.2411    0.0000 H   0  0  0

+   -1.9577    1.2429    0.0000 H   0  0  0

+   -0.7152   -1.3185    0.0000 H   0  0  0

+    0.7908   -1.3203    0.0000 H   0  0  0

+    2.0460    1.2430    0.0000 H   0  0  0

+    0.5399    1.2447    0.0000 H   0  0  0

+    1.7824   -1.3167    0.0000 H   0  0  0

+    3.2885   -1.3184    0.0000 H   0  0  0

+    4.5436    1.2448    0.0000 H   0  0  0

+    3.0376    1.2466    0.0000 H   0  0  0

+    4.2800   -1.3148    0.0000 H   0  0  0

+    5.7861   -1.3166    0.0000 H   0  0  0

+    7.0412    1.2467    0.0000 H   0  0  0

+    5.5351    1.2485    0.0000 H   0  0  0

+    6.7776   -1.3130    0.0000 H   0  0  0

+    8.2837   -1.3146    0.0000 H   0  0  0

+    9.4291   -0.5350    0.0000 H   0  0  0

+    9.7195    1.0442    0.0000 H   0  0  0

+    8.1403    1.3346    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  6  7  1  0

+  7  8  1  0

+  8  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+  2  3  1  0

+  1 16  1  0

+  2 17  1  0

+  2 18  1  0

+  4 19  1  0

+  4 20  1  0

+  5 21  1  0

+  5 22  1  0

+  6 23  1  0

+  6 24  1  0

+  7 25  1  0

+  7 26  1  0

+  8 27  1  0

+  8 28  1  0

+  9 29  1  0

+  9 30  1  0

+ 10 31  1  0

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+ 11 33  1  0

+ 11 34  1  0

+ 12 35  1  0

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+ 13 37  1  0

+ 13 38  1  0

+ 14 39  1  0

+ 14 40  1  0

+ 15 41  1  0

+ 15 42  1  0

+ 15 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+205-99-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+    0.1547    0.5828   -0.0039 C   0  0  0

+    0.4205   -0.8442   -0.0035 C   0  0  0

+    1.3395    1.3170   -0.0013 C   0  0  0

+   -1.1205    1.1397   -0.0011 C   0  0  0

+    1.8934   -0.9675   -0.0012 C   0  0  0

+   -0.6472   -1.6909   -0.0044 C   0  0  0

+    2.4437    0.3366    0.0008 C   0  0  0

+    1.2140    2.7000   -0.0017 C   0  0  0

+   -2.2471    0.2033    0.0039 C   0  0  0

+   -1.2158    2.5321   -0.0018 C   0  0  0

+    2.7423   -2.0696   -0.0008 C   0  0  0

+   -1.9718   -1.1882   -0.0045 C   0  0  0

+    3.8279    0.4899    0.0046 C   0  0  0

+   -0.0507    3.2778   -0.0042 C   0  0  0

+   -3.5676    0.6503    0.0063 C   0  0  0

+    4.1106   -1.8927    0.0021 C   0  0  0

+   -3.0524   -2.0875   -0.0025 C   0  0  0

+    4.6505   -0.6174    0.0060 C   0  0  0

+   -4.5925   -0.2533    0.0119 C   0  0  0

+   -4.3316   -1.6183   -0.0046 C   0  0  0

+   -0.4872   -2.7226    0.0000 H   0  0  0

+    2.0659    3.3035    0.0000 H   0  0  0

+   -2.1483    3.0017    0.0000 H   0  0  0

+    2.3425   -3.0341    0.0000 H   0  0  0

+    4.2448    1.4471    0.0000 H   0  0  0

+   -0.1241    4.3193    0.0000 H   0  0  0

+   -3.7731    1.6739    0.0000 H   0  0  0

+    4.7420   -2.7242    0.0000 H   0  0  0

+   -2.8745   -3.1163    0.0000 H   0  0  0

+    5.6871   -0.4932    0.0000 H   0  0  0

+   -5.5803    0.0847    0.0000 H   0  0  0

+   -5.1274   -2.2941    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  6 12  1  0

+  7 13  2  0

+  8 14  2  0

+  9 15  2  0

+ 11 16  1  0

+ 12 17  2  0

+ 13 18  1  0

+ 15 19  1  0

+ 17 20  1  0

+  5  7  1  0

+  9 12  1  0

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+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107-05-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    1.3365    0.0118   -0.4613 C   0  0  0

+    0.2037   -0.7950    0.1190 C   0  0  0

+    2.3692    0.3207    0.2831 C   0  0  0

+   -1.3244    0.1567    0.0201 Cl  0  0  0

+    0.8783    0.9488    0.0000 H   0  0  0

+   -0.4592   -1.6003    0.0000 H   0  0  0

+    0.9151   -1.5578    0.0000 H   0  0  0

+    3.1277   -0.3953    0.0000 H   0  0  0

+    2.6100    1.3356    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+16238-56-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+    1.3702   -0.4519    0.1137 C   0  0  0

+    0.3141    0.4712    0.5330 C   0  0  0

+    2.7408    0.0619   -0.0237 C   0  0  0

+    1.0802   -1.7816   -0.1415 C   0  0  0

+   -0.9930    0.0190    0.6735 C   0  0  0

+    0.6520    1.8682    0.8010 C   0  0  0

+    2.9982    1.4214    0.2507 C   0  0  0

+    3.7848   -0.7756   -0.4199 C   0  0  0

+   -0.2317   -2.2434    0.0032 C   0  0  0

+    2.1726   -2.7261   -0.5724 C   0  0  0

+   -1.2926   -1.3203    0.4125 C   0  0  0

+   -2.0807    0.9684    1.1056 C   0  0  0

+    1.9169    2.3091    0.6663 C   0  0  0

+    4.3060    1.9094    0.1191 C   0  0  0

+    5.0583   -0.2668   -0.5396 C   0  0  0

+   -0.5630   -3.5898   -0.2479 C   0  0  0

+   -2.6068   -1.8136    0.5442 C   0  0  0

+   -2.8901    1.8028   -0.4798 Br  0  0  0

+    5.3107    1.0723   -0.2701 C   0  0  0

+   -1.8487   -4.0030   -0.0969 C   0  0  0

+   -2.8609   -3.1222    0.2813 C   0  0  0

+   -0.1167    2.5650    0.0000 H   0  0  0

+    3.6318   -1.8018    0.0000 H   0  0  0

+    1.4940   -3.5110    0.0000 H   0  0  0

+    2.9575   -3.4047    0.0000 H   0  0  0

+    2.8512   -1.9412    0.0000 H   0  0  0

+   -3.0795    0.6874    0.0000 H   0  0  0

+   -2.3088   -0.0437    0.0000 H   0  0  0

+    2.0986    3.3306    0.0000 H   0  0  0

+    4.4803    2.9322    0.0000 H   0  0  0

+    5.8595   -0.9260    0.0000 H   0  0  0

+    0.1958   -4.2974    0.0000 H   0  0  0

+   -3.3992   -1.1438    0.0000 H   0  0  0

+    6.2871    1.4231    0.0000 H   0  0  0

+   -2.0574   -5.0193    0.0000 H   0  0  0

+   -3.8420   -3.4598    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

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+  5 11  1  0

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+  7 13  1  0

+  9 11  2  0

+ 15 19  1  0

+ 20 21  1  0

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+ 12 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96-31-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.0000    0.0247   -0.0009 C   0  0  0

+   -1.1672    0.6986    0.0009 N   0  0  0

+    1.1672    0.6986    0.0008 N   0  0  0

+    0.0000   -1.1911    0.0009 O   0  0  0

+   -2.4359   -0.0339   -0.0010 C   0  0  0

+    2.4359   -0.0339   -0.0012 C   0  0  0

+   -1.1672    1.7094    0.0000 H   0  0  0

+    1.1672    1.7094    0.0000 H   0  0  0

+   -2.9413    0.8415    0.0000 H   0  0  0

+   -3.3113   -0.5393    0.0000 H   0  0  0

+   -1.9305   -0.9093    0.0000 H   0  0  0

+    1.9305   -0.9093    0.0000 H   0  0  0

+    3.3113   -0.5393    0.0000 H   0  0  0

+    2.9413    0.8415    0.0000 H   0  0  0

+  1  2  1  0

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+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1785-51-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 29                          1 V2000

+    0.7213   -0.1718   -0.0019 C   0  0  0

+   -0.6779    0.2857   -0.0008 C   0  0  0

+    1.7022    0.6989   -0.0008 C   0  0  0

+    0.9850   -1.6220    0.0021 C   0  0  0

+   -1.7406   -0.7379   -0.0017 C   0  0  0

+   -0.9651    1.5649    0.0003 C   0  0  0

+    3.0946    0.2196   -0.0014 C   0  0  0

+    1.3915    2.1382    0.0014 C   0  0  0

+   -0.0239   -2.4626    0.0067 C   0  0  0

+    2.3786   -2.0981    0.0014 C   0  0  0

+   -3.1415   -0.2732   -0.0007 C   0  0  0

+   -1.4226   -2.0075   -0.0029 C   0  0  0

+    0.1382    2.5459    0.0006 C   0  0  0

+   -2.3620    2.0226    0.0019 C   0  0  0

+    3.3685   -1.2291   -0.0029 C   0  0  0

+    4.0068    1.0085   -0.0001 O   0  0  0

+   -3.3746    1.1872    0.0012 C   0  0  0

+   -4.0605   -1.0542   -0.0018 O   0  0  0

+    2.2103    2.8775    0.0000 H   0  0  0

+    0.1845   -3.5459    0.0000 H   0  0  0

+    2.5930   -3.1802    0.0000 H   0  0  0

+   -2.2291   -2.7601    0.0000 H   0  0  0

+   -0.0876    3.6257    0.0000 H   0  0  0

+   -2.5666    3.1066    0.0000 H   0  0  0

+    4.4115   -1.5884    0.0000 H   0  0  0

+   -4.4065    1.5772    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

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+  7 15  1  0

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+ 11 17  1  0

+ 11 18  2  0

+  8 13  2  0

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+ 14 17  2  0

+  8 19  1  0

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+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 17 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+918-00-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.0950   -0.0105    0.0000 C   0  0  0

+   -1.4108    0.0498    0.0000 C   0  0  0

+    0.7635    1.6640    0.0000 Cl  0  0  0

+    0.6615   -0.8838    1.4721 Cl  0  0  0

+    0.6615   -0.8838   -1.4721 Cl  0  0  0

+   -2.2159   -1.2241    0.0000 C   0  0  0

+   -1.9723    1.1189    0.0000 O   0  0  0

+   -3.0764   -0.6803    0.0000 H   0  0  0

+   -2.7597   -2.0846    0.0000 H   0  0  0

+   -1.3554   -1.7679    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  6  8  1  0

+  6  9  1  0

+  6 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+528-45-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.4199    0.5022   -0.0340 C   0  0  0

+   -0.8424   -0.8113    0.0725 C   0  0  0

+    0.9273    0.7959   -0.0684 C   0  0  0

+   -1.4160    1.5939   -0.1174 N   0  3  0

+    0.0818   -1.8382    0.1458 C   0  0  0

+   -2.2898   -1.1189    0.1088 N   0  3  0

+    1.8656   -0.2358    0.0047 C   0  0  0

+   -2.4150    1.4558   -0.8003 O   0  0  0

+   -1.2366    2.6302    0.4968 O   0  5  0

+    1.4324   -1.5585    0.1125 C   0  0  0

+   -2.7281   -2.0618   -0.5255 O   0  0  0

+   -3.0425   -0.4291    0.7730 O   0  5  0

+    3.3102    0.0712   -0.0321 C   0  0  0

+    4.2128   -0.9263    0.0386 O   0  0  0

+    3.6841    1.2231   -0.1260 O   0  0  0

+    1.2419    1.7813    0.0000 H   0  0  0

+   -0.2405   -2.8211    0.0000 H   0  0  0

+    2.1217   -2.3299    0.0000 H   0  0  0

+    4.9069   -1.6933    0.0000 H   0  0  0

+  1  2  1  0

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+ 13 15  2  0

+  7 10  2  0

+  3 16  1  0

+  5 17  1  0

+ 10 18  1  0

+ 14 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+101-70-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    1.1811    1.0379    0.0443 C   0  0  0

+   -0.0208    1.7356    0.2079 N   0  0  0

+    1.7080    0.8498   -1.2272 C   0  0  0

+    1.8509    0.5380    1.1533 C   0  0  0

+   -1.2408    1.0537    0.1381 C   0  0  0

+    2.8942    0.1617   -1.3877 C   0  0  0

+    3.0374   -0.1500    0.9908 C   0  0  0

+   -2.4345    1.7632    0.1401 C   0  0  0

+   -1.2584   -0.3332    0.0608 C   0  0  0

+    3.5599   -0.3418   -0.2795 C   0  0  0

+   -3.6381    1.0893    0.0711 C   0  0  0

+   -2.4626   -1.0051   -0.0081 C   0  0  0

+    4.7282   -1.0195   -0.4386 O   0  0  0

+   -3.6548   -0.2957   -0.0002 C   0  0  0

+    5.1629   -1.4053    0.8669 C   0  0  0

+   -4.8404   -0.9584   -0.0680 O   0  0  0

+   -4.5315   -2.3522   -0.1305 C   0  0  0

+   -0.0124    2.7670    0.0000 H   0  0  0

+    2.1420    1.7855    0.0000 H   0  0  0

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+    5.9343   -2.0900    0.0000 H   0  0  0

+    5.8476   -0.6339    0.0000 H   0  0  0

+   -5.5385   -2.5754    0.0000 H   0  0  0

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+  1  2  1  0

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+  7 10  2  0

+ 12 14  1  0

+  2 18  1  0

+  3 19  1  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+20268-51-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+    0.8047    0.5167    0.0036 C   0  0  0

+    0.0907   -0.7613    0.0013 C   0  0  0

+    2.2748    0.5020    0.0022 C   0  0  0

+    0.1055    1.7119    0.0013 C   0  0  0

+   -1.2993   -0.7844    0.0020 C   0  0  0

+    0.8564   -2.0068   -0.0022 C   0  0  0

+    2.9519   -0.7355   -0.0012 C   0  0  0

+    3.0044    1.6919    0.0038 C   0  0  0

+   -1.2927    1.6950   -0.0033 C   0  0  0

+   -2.0103    0.4182    0.0049 C   0  0  0

+   -2.0223   -2.0766   -0.0008 N   0  3  0

+    2.2026   -1.9879   -0.0034 C   0  0  0

+    4.3539   -0.7474   -0.0026 C   0  0  0

+    4.3803    1.6473    0.0020 C   0  0  0

+   -2.0367    2.8917   -0.0062 C   0  0  0

+   -3.4201    0.4330    0.0062 C   0  0  0

+   -2.3191   -2.6107    1.0528 O   0  0  0

+   -2.3203   -2.6054   -1.0568 O   0  5  0

+    5.0462    0.4284   -0.0005 C   0  0  0

+   -3.3945    2.8368   -0.0110 C   0  0  0

+   -4.0778    1.6218    0.0095 C   0  0  0

+    0.6211    2.6235    0.0000 H   0  0  0

+    0.3517   -2.9245    0.0000 H   0  0  0

+    2.5077    2.6139    0.0000 H   0  0  0

+    2.7256   -2.8953    0.0000 H   0  0  0

+    4.8698   -1.6588    0.0000 H   0  0  0

+    4.9291    2.5393    0.0000 H   0  0  0

+   -1.5465    3.8172    0.0000 H   0  0  0

+   -3.9567   -0.4664    0.0000 H   0  0  0

+    6.0934    0.4116    0.0000 H   0  0  0

+   -3.9414    3.7300    0.0000 H   0  0  0

+   -5.1251    1.6255    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  2  0

+ 11 18  1  0

+ 13 19  2  0

+ 15 20  2  0

+ 16 21  2  0

+  7 12  1  0

+  9 10  2  0

+ 14 19  1  0

+ 20 21  1  0

+  4 22  1  0

+  6 23  1  0

+  8 24  1  0

+ 12 25  1  0

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+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 19 30  1  0

+ 20 31  1  0

+ 21 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+524-89-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 30                          1 V2000

+   -0.0817    0.4090   -0.1428 C   0  0  0

+   -0.1432   -0.9990    0.0135 C   0  0  0

+    1.1788    1.0375   -0.2095 C   0  0  0

+   -1.2688    1.1554   -0.2230 C   0  0  0

+    0.9784   -1.7228    0.0942 N   0  0  0

+   -1.4012   -1.6222    0.0838 C   0  0  0

+    2.3095    0.2309   -0.1167 C   0  0  0

+    1.2858    2.3805   -0.3592 O   0  0  0

+   -2.4746    0.5218   -0.1463 C   0  0  0

+    2.1738   -1.1657    0.0361 C   0  0  0

+   -2.5405   -0.8740    0.0017 C   0  0  0

+    3.7554    0.4880   -0.1403 C   0  0  0

+    1.4464    2.9305    0.9499 C   0  0  0

+   -3.7493    1.0115   -0.1961 O   0  0  0

+    3.4219   -1.6766    0.0953 O   0  0  0

+   -3.8555   -1.2403    0.0454 O   0  0  0

+    4.3472   -0.7050   -0.0083 C   0  0  0

+   -4.5827   -0.0303    0.3442 C   0  0  0

+   -1.2291    2.1784    0.0000 H   0  0  0

+   -1.4632   -2.6441    0.0000 H   0  0  0

+    4.2165    1.4021    0.0000 H   0  0  0

+    2.4292    2.6435    0.0000 H   0  0  0

+    1.7334    3.9133    0.0000 H   0  0  0

+    0.4636    3.2175    0.0000 H   0  0  0

+    5.3595   -0.8582    0.0000 H   0  0  0

+   -5.3011    0.6991    0.0000 H   0  0  0

+   -5.3918   -0.6576    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+  7 12  1  0

+  8 13  1  0

+  9 14  1  0

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+ 12 17  2  0

+ 14 18  1  0

+  7 10  1  0

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+ 15 17  1  0

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+  4 19  1  0

+  6 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+ 18 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105596-43-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 33                          1 V2000

+    0.2468   -0.6020    0.0449 C   0  0  0

+   -0.9355    0.1401    0.0888 C   0  0  0

+    1.5676    0.0341    0.0615 C   0  0  0

+    0.1748   -2.0132   -0.0118 C   0  0  0

+   -0.8775    1.6479    0.1555 C   0  0  0

+   -2.1434   -0.4941    0.0720 C   0  0  0

+    1.7236    1.4206    0.1229 C   0  0  0

+    2.7168   -0.7888    0.0132 C   0  0  0

+   -1.0809   -2.6367   -0.0210 C   0  0  0

+    1.3625   -2.7796   -0.0589 C   0  0  0

+    0.5073    2.3147    0.1738 C   0  0  0

+   -0.2501    2.1489   -1.0266 O   0  0  0

+   -2.2157   -1.8811    0.0113 C   0  0  0

+   -3.3898    0.3030    0.1194 N   0  3  0

+    2.9725    1.9695    0.1369 C   0  0  0

+    2.5765   -2.1947   -0.0499 C   0  0  0

+    3.9871   -0.1956    0.0290 C   0  0  0

+   -3.5258    1.1711    0.9629 O   0  0  0

+   -4.2794    0.0908   -0.6850 O   0  5  0

+    4.1031    1.1618    0.0899 C   0  0  0

+   -1.8118    2.1198    0.0000 H   0  0  0

+   -1.1471   -3.6813    0.0000 H   0  0  0

+    1.2976   -3.8243    0.0000 H   0  0  0

+    0.7247    3.3386    0.0000 H   0  0  0

+   -3.1509   -2.3511    0.0000 H   0  0  0

+    3.0802    3.0106    0.0000 H   0  0  0

+    3.4340   -2.7949    0.0000 H   0  0  0

+    4.8453   -0.7949    0.0000 H   0  0  0

+    5.0534    1.6006    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

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+  5 11  1  0

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+  5 21  1  0

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+ 11 24  1  0

+ 13 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 20 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57564-91-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 37                          1 V2000

+   -1.3554    0.0858   -0.0041 C   0  0  1

+   -2.5290    0.9580    0.3605 C   0  0  0

+   -0.1440    0.6046    0.6359 N   0  0  0

+   -1.6137   -1.3437    0.4761 C   0  0  0

+   -3.7562    0.6708   -0.1171 N   0  0  0

+   -2.3693    1.9183    1.0838 O   0  0  0

+    1.0561    0.4306    0.0478 C   0  0  0

+   -0.2041   -2.3912    0.0381 S   0  0  0

+   -4.8971    1.5186    0.2375 C   0  0  0

+    2.3023    0.9643    0.7061 C   0  0  0

+    1.1333   -0.1553   -1.0113 O   0  0  0

+   -0.2105   -3.9051    0.4147 N   0  0  0

+   -6.1432    0.9850   -0.4209 C   0  0  0

+    3.5185    0.6350   -0.1618 C   0  0  0

+    0.7381   -4.6100    0.1200 O   0  0  0

+   -7.3186    1.6064   -0.2362 O   0  0  0

+   -6.0843   -0.0022   -1.1150 O   0  0  0

+    4.7837    1.1768    0.5066 C   0  0  1

+    5.9817    0.8524   -0.3482 C   0  0  0

+    4.6712    2.6335    0.6595 N   0  0  0

+    6.6469   -0.2985   -0.1624 O   0  0  0

+    6.3433    1.6284   -1.2008 O   0  0  0

+   -0.5755   -0.5352    0.0000 H   0  0  0

+   -0.2736    1.5931    0.0000 H   0  0  0

+   -2.5562   -1.0186    0.0000 H   0  0  0

+   -2.0791   -2.2254    0.0000 H   0  0  0

+   -3.9588   -0.3054    0.0000 H   0  0  0

+   -4.1717    2.2026    0.0000 H   0  0  0

+   -5.4437    2.3524    0.0000 H   0  0  0

+    2.8361    1.8063    0.0000 H   0  0  0

+    1.6561    1.7235    0.0000 H   0  0  0

+    2.9847   -0.2070    0.0000 H   0  0  0

+    4.1647   -0.1242    0.0000 H   0  0  0

+   -8.2000    2.0724    0.0000 H   0  0  0

+    4.8535    0.1823    0.0000 H   0  0  0

+    5.4937    3.1970    0.0000 H   0  0  0

+    3.7720    3.0640    0.0000 H   0  0  0

+    7.1458   -1.1617    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+ 10 30  1  0

+ 10 31  1  0

+ 14 32  1  0

+ 14 33  1  0

+ 16 34  1  0

+ 18 35  1  0

+ 20 36  1  0

+ 20 37  1  0

+ 21 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+40277-05-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+    0.5226    0.6963    0.0762 P   0  0  0

+   -0.6385   -0.4870    0.3665 N   0  0  0

+    1.9852    0.3432    0.8221 N   0  0  0

+    1.0903    0.6306   -1.4241 O   0  0  0

+    0.0293    2.0465    0.4285 O   0  0  0

+   -1.8580   -0.0626   -0.3339 C   0  0  0

+   -0.1717   -1.7092   -0.3016 C   0  0  0

+    2.8578    1.5085    0.6447 C   0  0  0

+    1.8877    1.7925   -1.6365 C   0  0  0

+   -2.8787    0.4498    0.6843 C   0  0  0

+    0.2198   -2.7481    0.7512 C   0  0  0

+    3.1885    1.6794   -0.8395 C   0  0  0

+    2.1920    2.6793    1.1222 O   0  0  0

+   -4.3755    0.9707   -0.1752 Cl  0  0  0

+    0.7926   -4.2482   -0.0687 Cl  0  0  0

+    2.3274   -0.6072    0.0000 H   0  0  0

+   -2.6770   -0.6540    0.0000 H   0  0  0

+   -1.7118   -1.0621    0.0000 H   0  0  0

+    0.8253   -1.8719    0.0000 H   0  0  0

+    0.4665   -0.9262    0.0000 H   0  0  0

+    3.5105    0.7375    0.0000 H   0  0  0

+    2.1457    2.7691    0.0000 H   0  0  0

+    0.9695    2.2135    0.0000 H   0  0  0

+   -2.0597    1.0412    0.0000 H   0  0  0

+   -3.0249    1.4493    0.0000 H   0  0  0

+   -0.7772   -2.5854    0.0000 H   0  0  0

+   -0.4184   -3.5311    0.0000 H   0  0  0

+    3.9220    0.9849    0.0000 H   0  0  0

+    3.6026    2.6008    0.0000 H   0  0  0

+    1.6926    3.5574    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  9 22  1  0

+  9 23  1  0

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+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2516-93-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+   -0.0804   -0.1845    0.0000 O   0  0  0

+   -1.1757    0.7334    0.0000 C   0  0  0

+    1.1148    0.5987    0.0000 C   0  0  0

+   -2.4733   -0.0329    0.0000 C   0  0  0

+    2.3320   -0.3283    0.0000 C   0  0  0

+   -2.4613   -1.2411    0.0000 O   0  0  0

+   -3.6423    0.6267    0.0000 O   0  0  0

+    3.6117    0.5103    0.0000 C   0  0  0

+    4.8289   -0.4168    0.0000 C   0  0  0

+   -0.3777    1.4919    0.0000 H   0  0  0

+   -1.8391    1.6121    0.0000 H   0  0  0

+    1.8766    1.3936    0.0000 H   0  0  0

+    0.4111    1.4455    0.0000 H   0  0  0

+    1.5702   -1.1232    0.0000 H   0  0  0

+    3.0357   -1.1751    0.0000 H   0  0  0

+   -4.6012    1.1678    0.0000 H   0  0  0

+    4.3735    1.3052    0.0000 H   0  0  0

+    2.9080    1.3571    0.0000 H   0  0  0

+    4.1618   -1.2927    0.0000 H   0  0  0

+    5.7048   -1.0839    0.0000 H   0  0  0

+    5.4960    0.4591    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

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+  8  5  1  0

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+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+27093-62-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+    0.7317    0.4855   -0.0029 C   0  0  0

+   -0.7317    0.4855   -0.0011 C   0  0  0

+    1.1331    1.8244   -0.0014 C   0  0  0

+    1.7479   -0.5604   -0.0004 C   0  0  0

+   -1.1330    1.8244    0.0015 C   0  0  0

+   -1.7479   -0.5604   -0.0014 C   0  0  0

+    0.0000    2.6124    0.0012 N   0  0  0

+    2.4987    2.1427   -0.0027 C   0  0  0

+    3.1129   -0.1834   -0.0036 C   0  0  0

+    1.4069   -1.9179    0.0055 C   0  0  0

+   -2.4987    2.1427    0.0033 C   0  0  0

+   -3.1129   -0.1834    0.0010 C   0  0  0

+   -1.4069   -1.9179   -0.0044 C   0  0  0

+    0.0000    4.0774    0.0034 C   0  0  0

+    3.4550    1.1827   -0.0053 C   0  0  0

+    4.1004   -1.1813   -0.0012 C   0  0  0

+    2.3915   -2.8614    0.0080 C   0  0  0

+   -3.4550    1.1827    0.0027 C   0  0  0

+   -4.1004   -1.1813    0.0007 C   0  0  0

+   -2.3915   -2.8613   -0.0051 C   0  0  0

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+   -3.7340   -2.4934   -0.0019 C   0  0  0

+    2.7880    3.1518    0.0000 H   0  0  0

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+   -5.1165   -0.9176    0.0000 H   0  0  0

+   -2.1335   -3.8789    0.0000 H   0  0  0

+    4.4744   -3.2375    0.0000 H   0  0  0

+   -4.4745   -3.2375    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 21  2  0

+ 19 22  2  0

+  5  7  1  0

+  9 15  1  0

+ 12 18  1  0

+ 17 21  1  0

+ 20 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+23250-39-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -0.4180    0.2671   -0.0053 C   0  0  0

+   -0.1851   -1.1333   -0.0035 C   0  0  0

+    0.6789    1.1516   -0.0040 C   0  0  0

+   -1.7368    0.7529   -0.0024 C   0  0  0

+    1.0563   -1.6170   -0.0002 N   0  0  0

+   -1.2916   -2.0072   -0.0047 C   0  0  0

+    1.9721    0.5931   -0.0010 C   0  0  0

+    0.4927    2.5175   -0.0061 N   0  0  0

+   -2.7782   -0.1241    0.0020 C   0  0  0

+    2.1224   -0.8189    0.0011 C   0  0  0

+   -2.5531   -1.5018   -0.0077 C   0  0  0

+    3.1131    1.4138    0.0005 C   0  0  0

+   -4.4063    0.4784    0.0061 Cl  0  0  0

+    3.4227   -1.3644    0.0046 C   0  0  0

+    4.3502    0.8477    0.0034 C   0  0  0

+    4.5024   -0.5390    0.0064 C   0  0  0

+   -1.9181    1.7877    0.0000 H   0  0  0

+   -1.1411   -3.0469    0.0000 H   0  0  0

+    1.3232    3.1608    0.0000 H   0  0  0

+   -0.4797    2.9151    0.0000 H   0  0  0

+   -3.3727   -2.1590    0.0000 H   0  0  0

+    3.0112    2.4594    0.0000 H   0  0  0

+    3.5565   -2.4064    0.0000 H   0  0  0

+    5.2018    1.4628    0.0000 H   0  0  0

+    5.4682   -0.9523    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 12 15  2  0

+ 14 16  2  0

+  7 10  1  0

+  9 11  1  0

+ 15 16  1  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+  8 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+95-51-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    0.3200    0.9466    0.0017 C   0  0  0

+   -0.2969   -0.2989    0.0001 C   0  0  0

+    1.7062    1.0312    0.0019 C   0  0  0

+   -0.4528    2.1110   -0.0026 N   0  0  0

+    0.4708   -1.4481   -0.0014 C   0  0  0

+   -2.0293   -0.4108    0.0005 Cl  0  0  0

+    2.4672   -0.1214    0.0004 C   0  0  0

+    1.8507   -1.3593   -0.0012 C   0  0  0

+    2.1706    1.9611    0.0000 H   0  0  0

+    0.0098    3.0418    0.0000 H   0  0  0

+   -1.4902    2.0462    0.0000 H   0  0  0

+    0.0105   -2.3800    0.0000 H   0  0  0

+    3.5047   -0.0583    0.0000 H   0  0  0

+    2.4259   -2.2250    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  7 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91-95-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    0.7344   -0.1031    0.1125 C   0  0  0

+   -0.7344    0.1031    0.1125 C   0  0  0

+    1.5831    0.9239   -0.2976 C   0  0  0

+    1.2676   -1.3221    0.5279 C   0  0  0

+   -1.5831   -0.9240   -0.2976 C   0  0  0

+   -1.2676    1.3221    0.5279 C   0  0  0

+    2.9535    0.7280   -0.2964 C   0  0  0

+    2.6343   -1.5150    0.5283 C   0  0  0

+   -2.9535   -0.7280   -0.2964 C   0  0  0

+   -2.6343    1.5150    0.5282 C   0  0  0

+    3.4815   -0.4966    0.1151 C   0  0  0

+    3.8090    1.7572   -0.7081 N   0  0  0

+   -3.4815    0.4966    0.1152 C   0  0  0

+   -3.8090   -1.7572   -0.7081 N   0  0  0

+    4.8667   -0.6957    0.1167 N   0  0  0

+   -4.8667    0.6957    0.1167 N   0  0  0

+    1.2210    1.8601    0.0000 H   0  0  0

+    0.6607   -2.1216    0.0000 H   0  0  0

+   -1.2210   -1.8602    0.0000 H   0  0  0

+   -0.6607    2.1216    0.0000 H   0  0  0

+    2.9957   -2.4514    0.0000 H   0  0  0

+   -2.9957    2.4514    0.0000 H   0  0  0

+    4.7983    1.5875    0.0000 H   0  0  0

+    3.4613    2.6988    0.0000 H   0  0  0

+   -4.7983   -1.5875    0.0000 H   0  0  0

+   -3.4613   -2.6988    0.0000 H   0  0  0

+    5.2398   -1.6275    0.0000 H   0  0  0

+    5.4871    0.0933    0.0000 H   0  0  0

+   -5.2398    1.6275    0.0000 H   0  0  0

+   -5.4871   -0.0933    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  2  0

+  7 12  1  0

+  9 13  2  0

+  9 14  1  0

+ 11 15  1  0

+ 13 16  1  0

+  8 11  1  0

+ 10 13  1  0

+  3 17  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+87-59-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.0241   -0.7362   -0.0014 C   0  0  0

+   -1.2300   -0.0626   -0.0006 C   0  0  0

+    1.1678   -0.0233   -0.0009 C   0  0  0

+   -0.0018   -2.2431    0.0035 C   0  0  0

+   -1.2514    1.3199    0.0007 C   0  0  0

+   -2.5238   -0.8353   -0.0016 C   0  0  0

+    1.1427    1.3658    0.0005 C   0  0  0

+    2.3890   -0.7013   -0.0012 N   0  0  0

+   -0.0663    2.0329    0.0012 C   0  0  0

+   -1.0433   -2.2585    0.0000 H   0  0  0

+    0.0136   -3.2846    0.0000 H   0  0  0

+    1.0397   -2.2277    0.0000 H   0  0  0

+   -2.1621    1.8255    0.0000 H   0  0  0

+   -3.0579    0.0590    0.0000 H   0  0  0

+   -3.4181   -1.3694    0.0000 H   0  0  0

+   -1.9897   -1.7296    0.0000 H   0  0  0

+    2.0349    1.9034    0.0000 H   0  0  0

+    2.4065   -1.7428    0.0000 H   0  0  0

+    3.2822   -0.1654    0.0000 H   0  0  0

+   -0.0858    3.0743    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  7  9  2  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+39081-15-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+   -0.1086    0.5401   -0.0044 C   0  0  0

+    0.0716   -0.8649   -0.0031 C   0  0  0

+    1.0673    1.4309   -0.0033 C   0  0  0

+   -1.3837    1.0813   -0.0010 C   0  0  0

+    1.4349   -1.4291   -0.0005 C   0  0  0

+   -1.0262   -1.7090   -0.0038 C   0  0  0

+    2.3630    0.8871   -0.0007 C   0  0  0

+    0.8999    2.8166   -0.0042 C   0  0  0

+   -2.4991    0.2367    0.0033 C   0  0  0

+    2.5509   -0.5749    0.0007 C   0  0  0

+    1.6247   -2.8118    0.0012 C   0  0  0

+   -2.3197   -1.1714   -0.0061 C   0  0  0

+    3.4683    1.7397    0.0008 C   0  0  0

+    2.0035    3.6411   -0.0026 C   0  0  0

+   -3.8089    0.7655    0.0065 C   0  0  0

+    3.8362   -1.1194    0.0037 C   0  0  0

+    2.9012   -3.3297    0.0042 C   0  0  0

+   -3.4511   -2.0095   -0.0064 C   0  0  0

+    3.2825    3.1046   -0.0001 C   0  0  0

+   -4.8788   -0.0829    0.0103 C   0  0  0

+   -4.0030    2.1095    0.0063 O   0  0  0

+    4.0026   -2.4868    0.0054 C   0  0  0

+   -4.6975   -1.4644   -0.0081 C   0  0  0

+   -1.5125    2.1202    0.0000 H   0  0  0

+   -0.8897   -2.7469    0.0000 H   0  0  0

+   -0.0625    3.2286    0.0000 H   0  0  0

+    0.7983   -3.4544    0.0000 H   0  0  0

+    4.4368    1.3425    0.0000 H   0  0  0

+    1.8759    4.6801    0.0000 H   0  0  0

+    4.6724   -0.4896    0.0000 H   0  0  0

+    3.0409   -4.3672    0.0000 H   0  0  0

+   -3.3334   -3.0497    0.0000 H   0  0  0

+    4.1130    3.7418    0.0000 H   0  0  0

+   -5.8490    0.3102    0.0000 H   0  0  0

+   -4.1526    3.1456    0.0000 H   0  0  0

+    4.9675   -2.8928    0.0000 H   0  0  0

+   -5.5343   -2.0933    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  2  0

+ 12 18  1  0

+ 13 19  2  0

+ 15 20  2  0

+ 15 21  1  0

+ 16 22  2  0

+ 18 23  2  0

+  7 10  1  0

+  9 12  2  0

+ 14 19  1  0

+ 17 22  1  0

+ 20 23  1  0

+  4 24  1  0

+  6 25  1  0

+  8 26  1  0

+ 11 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109-01-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -1.0318    0.0001   -0.3684 N   0  0  0

+   -0.3556   -1.1792    0.1861 C   0  0  0

+   -0.3556    1.1792    0.1864 C   0  0  0

+   -2.3958    0.0000    0.1770 C   0  0  0

+    1.1122   -1.1792   -0.2423 C   0  0  0

+    1.1122    1.1792   -0.2420 C   0  0  0

+    1.7883    0.0000    0.3125 N   0  0  0

+   -1.3144   -1.5260    0.0000 H   0  0  0

+   -0.1796   -2.1834    0.0000 H   0  0  0

+   -0.1795    2.1834    0.0000 H   0  0  0

+   -1.3143    1.5261    0.0000 H   0  0  0

+   -2.3959    1.0196    0.0000 H   0  0  0

+   -3.4154   -0.0001    0.0000 H   0  0  0

+   -2.3957   -1.0196    0.0000 H   0  0  0

+    0.9362   -2.1834    0.0000 H   0  0  0

+    2.0710   -1.5260    0.0000 H   0  0  0

+    2.0710    1.5260    0.0000 H   0  0  0

+    0.9362    2.1834    0.0000 H   0  0  0

+    2.8079    0.0000    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  6  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+105-45-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.7514    0.1433   -0.0007 C   0  0  0

+   -0.4862    1.0031    0.0006 C   0  0  0

+    1.9658    0.7150   -0.0001 O   0  0  0

+    0.6505   -1.0608    0.0028 O   0  0  0

+   -1.7094    0.1228   -0.0004 C   0  0  0

+    3.1583   -0.1135   -0.0013 C   0  0  0

+   -3.0833    0.7420    0.0007 C   0  0  0

+   -1.5886   -1.0787   -0.0020 O   0  0  0

+    0.2323    1.8215    0.0000 H   0  0  0

+   -1.2182    1.8095    0.0000 H   0  0  0

+    2.5369   -1.0079    0.0000 H   0  0  0

+    4.0527   -0.7349    0.0000 H   0  0  0

+    3.7797    0.7809    0.0000 H   0  0  0

+   -2.6358    1.7349    0.0000 H   0  0  0

+   -4.0762    1.1895    0.0000 H   0  0  0

+   -3.5308   -0.2509    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  5  8  2  0

+  2  9  1  0

+  2 10  1  0

+  6 11  1  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+126572-78-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.1747    0.6660    0.4600 C   0  0  0

+    0.7882   -0.4095   -0.0296 C   0  0  0

+   -1.3260    0.7787    0.3813 C   0  0  0

+    0.9806    1.7679    1.0984 C   0  0  0

+    2.2569   -0.4572   -0.0842 C   0  0  0

+   -0.1458   -1.7556   -0.6034 Cl  0  0  0

+   -1.8445    0.7060   -1.3440 Cl  0  0  0

+   -2.0794   -0.5822    1.2931 Cl  0  0  0

+    1.0642    2.8776    0.2019 O   0  0  0

+    2.9431   -1.1619    0.8375 O   0  0  0

+    2.8521    0.1388   -0.9603 O   0  0  0

+   -1.3574    1.7544    0.0000 H   0  0  0

+    1.5328    0.9628    0.0000 H   0  0  0

+    1.9233    2.0217    0.0000 H   0  0  0

+    1.1375    3.8511    0.0000 H   0  0  0

+    3.6242   -1.8613    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  2  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  9 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+136-35-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    2.3738    0.4377   -0.0012 C   0  0  0

+    1.1685    1.1438   -0.0006 N   0  0  0

+    3.5825    1.1233   -0.0019 C   0  0  0

+    2.3669   -0.9515    0.0046 C   0  0  0

+   -0.0492    0.4510    0.0000 N   0  0  0

+    4.7720    0.4222   -0.0020 C   0  0  0

+    3.5605   -1.6463    0.0045 C   0  0  0

+   -1.1623    1.1030    0.0006 N   0  0  0

+    4.7614   -0.9609   -0.0015 C   0  0  0

+   -2.3542    0.4249    0.0012 C   0  0  0

+   -3.5601    1.1272    0.0018 C   0  0  0

+   -2.3666   -0.9709   -0.0046 C   0  0  0

+   -4.7559    0.4388    0.0020 C   0  0  0

+   -3.5689   -1.6470   -0.0044 C   0  0  0

+   -4.7611   -0.9445    0.0015 C   0  0  0

+    1.1751    2.1812    0.0000 H   0  0  0

+    3.5911    2.1607    0.0000 H   0  0  0

+    1.4663   -1.4664    0.0000 H   0  0  0

+    5.6747    0.9334    0.0000 H   0  0  0

+    3.5561   -2.6837    0.0000 H   0  0  0

+    5.6565   -1.4853    0.0000 H   0  0  0

+   -3.5575    2.1646    0.0000 H   0  0  0

+   -1.4735   -1.4987    0.0000 H   0  0  0

+   -5.6530    0.9598    0.0000 H   0  0  0

+   -3.5794   -2.6844    0.0000 H   0  0  0

+   -5.6628   -1.4575    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  6  9  1  0

+  8 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+ 11 13  1  0

+ 12 14  2  0

+ 13 15  2  0

+  7  9  2  0

+ 14 15  1  0

+  2 16  1  0

+  3 17  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+  9 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+151-67-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    1.2651    0.5904   -0.0208 C   0  0  0

+    0.2031   -0.3469   -0.5989 C   0  0  0

+    1.0300    1.8946   -0.4693 F   0  0  0

+    1.2034    0.5596    1.3765 F   0  0  0

+    2.5330    0.1742   -0.4409 F   0  0  0

+    0.5060   -2.0276   -0.0208 Cl  0  0  0

+   -1.5786    0.2380   -0.0085 Br  0  0  0

+    1.1775   -0.6858    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+145438-97-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -0.0463    0.8989    0.3102 C   0  0  0

+   -1.3135    0.5578   -0.1442 C   0  0  0

+    0.0723    2.2643    0.1174 N   0  0  0

+    0.9254    0.0273    0.8641 C   0  0  0

+   -1.8969    1.6805   -0.5791 N   0  0  0

+   -1.8727   -0.7152   -0.1466 N   0  0  0

+   -1.0816    2.6910   -0.4264 C   0  0  0

+    1.2368    3.0906    0.4449 C   0  0  0

+    1.7574   -0.6566    0.0538 N   0  0  0

+    1.0080   -0.1032    2.0710 O   0  0  0

+   -1.2394   -1.6989    0.3970 N   0  0  0

+   -3.1810   -0.9394   -0.7664 C   0  0  0

+    1.7424   -0.4394   -1.2176 N   0  0  0

+    2.6787   -1.6467    0.6170 C   0  0  0

+   -1.7292   -2.8140    0.3949 O   0  0  0

+    2.5660   -0.9759   -1.9369 O   0  0  0

+   -1.3370    3.6178    0.0000 H   0  0  0

+    1.7931    2.3066    0.0000 H   0  0  0

+    2.0208    3.6469    0.0000 H   0  0  0

+    0.6805    3.8746    0.0000 H   0  0  0

+   -3.3434    0.0081    0.0000 H   0  0  0

+   -4.1285   -1.1018    0.0000 H   0  0  0

+   -3.0186   -1.8869    0.0000 H   0  0  0

+    1.9749   -2.3016    0.0000 H   0  0  0

+    3.3336   -2.3505    0.0000 H   0  0  0

+    3.3825   -0.9918    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  6 11  1  0

+  6 12  1  0

+  9 13  1  0

+  9 14  1  0

+ 11 15  2  0

+ 13 16  2  0

+  5  7  2  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-83-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    0.4164    0.0000    0.0000 C   0  0  0

+   -0.8328   -0.7255   -0.5040 C   0  0  0

+    0.4164    0.0127    1.5299 C   0  0  0

+    1.6657   -0.7255   -0.5040 C   0  0  0

+    0.4164    1.4382   -0.5220 C   0  0  0

+   -2.0821    0.0000    0.0000 C   0  0  0

+   -1.5299   -1.5549    0.0000 H   0  0  0

+   -0.1357   -1.5549    0.0000 H   0  0  0

+    1.4998    0.0127    0.0000 H   0  0  0

+    0.4164    1.0961    0.0000 H   0  0  0

+   -0.6670    0.0127    0.0000 H   0  0  0

+    1.1216   -1.6624    0.0000 H   0  0  0

+    2.6026   -1.2696    0.0000 H   0  0  0

+    2.2098    0.2114    0.0000 H   0  0  0

+    1.4998    1.4382    0.0000 H   0  0  0

+    0.4164    2.5216    0.0000 H   0  0  0

+   -0.6670    1.4382    0.0000 H   0  0  0

+   -1.5380    0.9369    0.0000 H   0  0  0

+   -3.0190    0.5441    0.0000 H   0  0  0

+   -2.6262   -0.9369    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  1  1  0

+  6  2  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  6 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2453-44-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 40                          1 V2000

+   -1.1608    1.4987    0.1019 C   0  0  0

+   -2.2556    0.5318    0.0302 C   0  0  0

+   -1.4040    2.6882    0.1912 O   0  0  0

+    0.2408    1.0313    0.0721 C   0  0  0

+   -3.5367    0.9586    0.0631 C   0  0  0

+    1.2873    1.9547    0.1406 C   0  0  0

+    0.5206   -0.3351   -0.0188 C   0  0  0

+   -4.6380   -0.0140   -0.0090 C   0  0  0

+    2.5925    1.5181    0.1132 C   0  0  0

+    1.8262   -0.7692   -0.0460 C   0  0  0

+   -5.9661    0.4239    0.0247 C   0  0  0

+   -4.3626   -1.3816   -0.1175 C   0  0  0

+    2.8706    0.1543    0.0171 C   0  0  0

+   -6.9927   -0.4942   -0.0433 C   0  0  0

+   -5.4003   -2.2866   -0.1845 C   0  0  0

+    4.2768   -0.3145   -0.0128 C   0  0  0

+   -6.7120   -1.8455   -0.1447 C   0  0  0

+    4.6447   -1.4676    0.6788 C   0  0  0

+    5.2352    0.3930   -0.7374 C   0  0  0

+    5.9553   -1.8992    0.6474 C   0  0  0

+    6.5423   -0.0481   -0.7615 C   0  0  0

+    6.9028   -1.1901   -0.0685 C   0  0  0

+   -2.0490   -0.4824    0.0000 H   0  0  0

+   -3.7433    1.9728    0.0000 H   0  0  0

+    1.0816    2.9690    0.0000 H   0  0  0

+   -0.2535   -1.0221    0.0000 H   0  0  0

+    3.3675    2.2041    0.0000 H   0  0  0

+    2.0334   -1.7832    0.0000 H   0  0  0

+   -6.1774    1.4371    0.0000 H   0  0  0

+   -3.3826   -1.7145    0.0000 H   0  0  0

+   -7.9758   -0.1704    0.0000 H   0  0  0

+   -5.1983   -3.3017    0.0000 H   0  0  0

+   -7.4863   -2.5323    0.0000 H   0  0  0

+    3.9095   -2.1960    0.0000 H   0  0  0

+    5.0752    1.4155    0.0000 H   0  0  0

+    6.1224   -2.9206    0.0000 H   0  0  0

+    7.2813    0.6765    0.0000 H   0  0  0

+    7.8881   -1.5071    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  2  0

+  6  4  2  0

+  7  4  1  0

+  8  5  1  0

+  9  6  1  0

+ 10  7  2  0

+ 11  8  2  0

+ 12  8  1  0

+ 13  9  2  0

+ 14 11  1  0

+ 15 12  2  0

+ 16 13  1  0

+ 17 14  2  0

+ 18 16  2  0

+ 19 16  1  0

+ 20 18  1  0

+ 21 19  2  0

+ 22 20  2  0

+ 10 13  1  0

+ 15 17  1  0

+ 21 22  1  0

+  2 23  1  0

+  5 24  1  0

+  6 25  1  0

+  7 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108-21-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+    1.2273    0.1025   -0.2298 C   0  0  0

+    0.0289   -0.5744    0.2326 O   0  0  0

+    1.7074    1.0803    0.8446 C   0  0  0

+    2.3221   -0.9302   -0.5054 C   0  0  0

+   -1.1796   -0.0494   -0.0238 C   0  0  0

+   -2.4235   -0.7520    0.4561 C   0  0  0

+   -1.2702    0.9863   -0.6393 O   0  0  0

+    0.4926    0.7959    0.0000 H   0  0  0

+    2.6142    0.6350    0.0000 H   0  0  0

+    2.1527    1.9871    0.0000 H   0  0  0

+    0.8006    1.5256    0.0000 H   0  0  0

+    1.6289   -1.6651    0.0000 H   0  0  0

+    3.0570   -1.6234    0.0000 H   0  0  0

+    3.0153   -0.1953    0.0000 H   0  0  0

+   -2.9203    0.1276    0.0000 H   0  0  0

+   -3.3031   -1.2488    0.0000 H   0  0  0

+   -1.9267   -1.6316    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  5  6  1  0

+  5  7  2  0

+  1  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  6 15  1  0

+  6 16  1  0

+  6 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+39515-41-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 51                          1 V2000

+    4.1618   -0.1712    0.0481 C   0  0  0

+    3.7032   -1.2790    0.9985 C   0  0  0

+    4.3321   -1.6389   -0.3491 C   0  0  0

+    2.9660    0.4064   -0.6643 C   0  0  0

+    4.5400   -1.5222    2.2561 C   0  0  0

+    2.1968   -1.4959    1.1560 C   0  0  0

+    3.4066   -2.1886   -1.4363 C   0  0  0

+    5.7497   -2.2143   -0.3364 C   0  0  0

+    1.9709    0.9670    0.0408 O   0  0  0

+    2.9030    0.3649   -1.8702 O   0  0  0

+    0.8187    1.5235   -0.6456 C   0  0  0

+   -0.3966    1.4078    0.2380 C   0  0  0

+    1.0684    2.9412   -0.9532 C   0  0  0

+   -1.6492    1.2670   -0.3266 C   0  0  0

+   -0.2560    1.4368    1.6135 C   0  0  0

+    1.2612    4.0353   -1.1905 N   0  0  0

+   -2.7679    1.1605    0.4877 C   0  0  0

+   -1.3689    1.3308    2.4269 C   0  0  0

+   -4.0015    1.0224   -0.0653 O   0  0  0

+   -2.6248    1.1956    1.8672 C   0  0  0

+   -4.2087   -0.3097   -0.2356 C   0  0  0

+   -5.3645   -0.7594   -0.8583 C   0  0  0

+   -3.2624   -1.2224    0.2076 C   0  0  0

+   -5.5724   -2.1139   -1.0306 C   0  0  0

+   -3.4753   -2.5762    0.0328 C   0  0  0

+   -4.6301   -3.0218   -0.5832 C   0  0  0

+    4.9202    0.3681    0.0000 H   0  0  0

+    4.2803   -2.4158    0.0000 H   0  0  0

+    5.4336   -1.7819    0.0000 H   0  0  0

+    4.7997   -0.6286    0.0000 H   0  0  0

+    2.0642   -0.5748    0.0000 H   0  0  0

+    1.2757   -1.6285    0.0000 H   0  0  0

+    2.3294   -2.4170    0.0000 H   0  0  0

+    2.9314   -1.3885    0.0000 H   0  0  0

+    2.6065   -2.6638    0.0000 H   0  0  0

+    3.8818   -2.9887    0.0000 H   0  0  0

+    5.3997   -3.0765    0.0000 H   0  0  0

+    6.6119   -2.5643    0.0000 H   0  0  0

+    6.0997   -1.3521    0.0000 H   0  0  0

+    0.6544    0.6076    0.0000 H   0  0  0

+   -1.5531    0.3414    0.0000 H   0  0  0

+    0.6642    1.5751    0.0000 H   0  0  0

+   -1.4628    2.2566    0.0000 H   0  0  0

+   -2.7858    2.1121    0.0000 H   0  0  0

+   -6.0904   -0.1772    0.0000 H   0  0  0

+   -2.3802   -0.9264    0.0000 H   0  0  0

+   -6.4540   -2.4118    0.0000 H   0  0  0

+   -2.7513   -3.1608    0.0000 H   0  0  0

+   -4.8143   -3.9340    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  9 11  1  0

+ 11 12  1  0

+ 11 13  1  0

+ 12 14  2  0

+ 12 15  1  0

+ 13 16  3  0

+ 14 17  1  0

+ 15 18  2  0

+ 17 19  1  0

+ 17 20  2  0

+ 19 21  1  0

+ 21 22  1  0

+ 21 23  2  0

+ 22 24  2  0

+ 23 25  1  0

+ 24 26  1  0

+  2  3  1  0

+ 18 20  1  0

+ 25 26  2  0

+  1 27  1  0

+  5 28  1  0

+  5 29  1  0

+  5 30  1  0

+  6 31  1  0

+  6 32  1  0

+  6 33  1  0

+  7 34  1  0

+  7 35  1  0

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+  8 37  1  0

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+  8 39  1  0

+ 11 40  1  0

+ 14 41  1  0

+ 15 42  1  0

+ 18 43  1  0

+ 20 44  1  0

+ 22 45  1  0

+ 23 46  1  0

+ 24 47  1  0

+ 25 48  1  0

+ 26 49  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13171-00-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 43                          1 V2000

+    1.1966    0.2798   -0.0187 C   0  0  0

+    0.7305   -1.0176   -0.0172 C   0  0  0

+    0.2869    1.3450   -0.0077 C   0  0  0

+    2.7100    0.2822   -0.0268 C   0  0  0

+    1.8981   -1.9814   -0.0307 C   0  0  0

+   -0.6348   -1.2630   -0.0041 C   0  0  0

+   -1.0864    1.0872    0.0048 C   0  0  0

+    0.7765    2.7329   -0.0089 C   0  0  0

+    3.1179   -1.1411    0.4095 C   0  0  0

+    1.6590   -3.1192    0.9638 C   0  0  0

+    2.1066   -2.5430   -1.4386 C   0  0  0

+   -1.5376   -0.2160    0.0074 C   0  0  0

+    0.7553    3.5383   -1.2825 C   0  0  0

+    1.1970    3.2283    1.0148 O   0  0  0

+   -3.0177   -0.4993    0.0210 C   0  0  0

+   -3.7897    0.8216    0.0319 C   0  0  0

+   -3.3951   -1.3003   -1.2267 C   0  0  0

+   -3.3708   -1.3068    1.2716 C   0  0  0

+    3.7323    0.4752    0.0000 H   0  0  0

+    2.6123    1.3180    0.0000 H   0  0  0

+   -0.9824   -2.2436    0.0000 H   0  0  0

+   -1.7658    1.8752    0.0000 H   0  0  0

+    3.6123   -2.0565    0.0000 H   0  0  0

+    4.0813   -0.7483    0.0000 H   0  0  0

+    0.6409   -2.9052    0.0000 H   0  0  0

+    1.4450   -4.1373    0.0000 H   0  0  0

+    2.6771   -3.3332    0.0000 H   0  0  0

+    1.1313   -2.9051    0.0000 H   0  0  0

+    2.4687   -3.5183    0.0000 H   0  0  0

+    3.0819   -2.1809    0.0000 H   0  0  0

+    1.7953    3.5657    0.0000 H   0  0  0

+    0.7279    4.5783    0.0000 H   0  0  0

+   -0.2847    3.5109    0.0000 H   0  0  0

+   -2.8915    1.3466    0.0000 H   0  0  0

+   -4.3147    1.7198    0.0000 H   0  0  0

+   -4.6879    0.2966    0.0000 H   0  0  0

+   -4.3363   -0.8569    0.0000 H   0  0  0

+   -3.8385   -2.2415    0.0000 H   0  0  0

+   -2.4539   -1.7437    0.0000 H   0  0  0

+   -4.3240   -0.8900    0.0000 H   0  0  0

+   -3.7876   -2.2600    0.0000 H   0  0  0

+   -2.4176   -1.7236    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  8 13  1  0

+  8 14  2  0

+ 12 15  1  0

+ 15 16  1  0

+ 15 17  1  0

+ 15 18  1  0

+  5  9  1  0

+  7 12  1  0

+  4 19  1  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+  9 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 11 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 16 36  1  0

+ 17 37  1  0

+ 17 38  1  0

+ 17 39  1  0

+ 18 40  1  0

+ 18 41  1  0

+ 18 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+116539-70-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 35                          1 V2000

+   -1.2206    0.5373    0.1455 C   0  0  0

+   -2.0360   -0.4401    0.7061 C   0  0  0

+    0.1841    0.7042    0.6649 C   0  0  0

+   -1.6621    1.3617   -0.8847 C   0  0  0

+   -3.3110   -0.6244    0.2661 C   0  0  0

+    1.1797    0.4705   -0.4731 C   0  0  0

+    0.3484    2.0281    1.1771 O   0  0  0

+   -2.9214    1.2403   -1.3867 C   0  0  0

+   -3.8206    0.2278   -0.8166 C   0  0  0

+   -4.0369   -1.5055    0.7753 N   0  3  0

+    2.5454    0.6328    0.0318 N   0  0  0

+   -4.9563    0.0923   -1.2372 O   0  0  0

+   -4.6897   -2.2977    1.2331 N   0  5  0

+    3.2682   -0.5209    0.5728 C   0  0  0

+    3.1114    1.7915   -0.0001 N   0  0  0

+    4.0401   -1.2127   -0.5526 C   0  0  0

+    4.2468    1.9265    0.4197 O   0  0  0

+    4.7950   -2.4175    0.0124 C   0  0  0

+    5.5668   -3.1093   -1.1130 C   0  0  0

+   -1.5732   -1.2684    0.0000 H   0  0  0

+    0.1309   -0.2432    0.0000 H   0  0  0

+   -1.2143    2.1982    0.0000 H   0  0  0

+    0.6147   -0.2918    0.0000 H   0  0  0

+    1.6558   -0.3503    0.0000 H   0  0  0

+    0.4653    2.9697    0.0000 H   0  0  0

+   -3.3514    2.0861    0.0000 H   0  0  0

+    2.3273   -0.6435    0.0000 H   0  0  0

+    2.9873   -1.4272    0.0000 H   0  0  0

+    4.9810   -1.0901    0.0000 H   0  0  0

+    4.3210   -0.3064    0.0000 H   0  0  0

+    3.8541   -2.5401    0.0000 H   0  0  0

+    4.5140   -3.3238    0.0000 H   0  0  0

+    4.9335   -3.8159    0.0000 H   0  0  0

+    6.2734   -3.7426    0.0000 H   0  0  0

+    6.2001   -2.4027    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

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+  4  8  2  0

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+ 14 16  1  0

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+ 16 18  1  0

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+  8  9  1  0

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+ 16 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24191-98-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 43                          1 V2000

+    0.5716    0.3283   -0.0497 C   0  0  0

+   -0.7285   -0.1616   -0.1874 C   0  0  0

+    0.8006    1.6985    0.0617 C   0  0  0

+    1.7066   -0.6252   -0.0294 C   0  0  0

+   -1.7890    0.7192   -0.2369 C   0  0  0

+   -0.9597   -1.6462   -0.2756 C   0  0  1

+   -0.2778    2.5772    0.0334 C   0  0  0

+    1.9496    2.4197    0.2048 O   0  0  0

+    1.4560   -1.9652    0.2625 C   0  0  0

+    3.0034   -0.1996   -0.2962 C   0  0  0

+   -1.5619    2.0829   -0.1157 C   0  0  0

+   -3.1982    0.2397   -0.4490 C   0  0  1

+    0.0532   -2.4094    0.5746 C   0  0  0

+   -2.3136   -1.9589    0.2019 N   0  0  0

+    0.1950    3.8512    0.1658 O   0  0  0

+    1.5999    3.7731   -0.1404 C   0  0  0

+    2.4988   -2.8688    0.2750 C   0  0  0

+    4.0398   -1.1122   -0.2771 C   0  0  0

+   -3.2517   -1.2630   -0.6784 C   0  0  0

+   -3.9924    0.5762    0.6903 O   0  0  0

+   -2.5168   -3.3972   -0.0172 C   0  0  0

+    3.7872   -2.4425    0.0071 C   0  0  0

+   -1.1751   -2.6598    0.0000 H   0  0  0

+    3.2117    0.8155    0.0000 H   0  0  0

+   -2.3650    2.7379    0.0000 H   0  0  0

+   -3.1605    1.2753    0.0000 H   0  0  0

+   -0.7266   -3.0919    0.0000 H   0  0  0

+    0.5616   -3.3124    0.0000 H   0  0  0

+    2.6245    3.9280    0.0000 H   0  0  0

+    1.5509    4.8082    0.0000 H   0  0  0

+    2.2957   -3.8850    0.0000 H   0  0  0

+    5.0200   -0.7758    0.0000 H   0  0  0

+   -4.2591   -1.0202    0.0000 H   0  0  0

+   -3.6906   -2.2017    0.0000 H   0  0  0

+   -4.9466    0.9805    0.0000 H   0  0  0

+   -3.5429   -3.2522    0.0000 H   0  0  0

+   -2.6618   -4.4233    0.0000 H   0  0  0

+   -1.4907   -3.5422    0.0000 H   0  0  0

+    4.5667   -3.1254    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  2  0

+  3  8  1  0

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+  5 11  2  0

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+  6 13  1  0

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+ 17 22  2  0

+  7 11  1  0

+  9 13  1  0

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+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 22 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6441-91-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 45                          1 V2000

+   -0.2675    0.1764   -1.0147 N   0  0  0

+   -1.2714    0.5461   -0.2939 N   0  0  0

+    0.8461    0.9506   -1.0756 C   0  0  0

+   -2.4288   -0.1804   -0.3104 C   0  0  0

+    2.1460    0.4242   -0.6622 C   0  0  0

+    0.7766    2.2692   -1.5412 C   0  0  0

+   -3.5423    0.2562    0.4125 C   0  0  0

+   -2.5066   -1.3608   -1.0552 C   0  0  0

+    3.2822    1.2640   -0.7411 C   0  0  0

+    2.2864   -0.8911   -0.1917 C   0  0  0

+   -0.4432    2.7960   -1.9461 N   0  0  0

+    1.9276    3.0572   -1.5999 C   0  0  0

+   -3.4587    1.7466    1.3486 S   0  0  0

+   -4.7070   -0.4824    0.3910 C   0  0  0

+   -3.6777   -2.0885   -1.0671 C   0  0  0

+    4.5352    0.7655   -0.3456 C   0  0  0

+    3.1401    2.5818   -1.2138 C   0  0  0

+    1.2048   -1.7091   -0.1107 O   0  0  0

+    3.5318   -1.3455    0.1871 C   0  0  0

+   -4.5116    1.6649    2.2994 O   0  0  0

+   -2.0841    1.9319    1.6575 O   0  0  0

+   -3.8310    2.8908    0.4166 O   0  0  0

+   -4.7746   -1.6528   -0.3439 C   0  0  0

+    4.6449   -0.5142    0.1077 C   0  0  0

+   -6.0282   -2.4400   -0.3614 N   0  3  0

+    6.2216   -1.1271    0.6005 S   0  0  0

+   -6.0911   -3.4708   -1.0073 O   0  0  0

+   -6.9967   -2.0570    0.2700 O   0  5  0

+    6.1932   -2.5229    0.3357 O   0  0  0

+    7.1729   -0.2100    0.0778 O   0  0  0

+    6.3083   -0.9950    2.1143 O   0  0  0

+   -1.6540   -1.8723    0.0000 H   0  0  0

+   -0.5582    3.7836    0.0000 H   0  0  0

+   -1.2410    2.2026    0.0000 H   0  0  0

+    1.8152    4.0451    0.0000 H   0  0  0

+   -5.5640    0.0217    0.0000 H   0  0  0

+   -3.5894   -3.0789    0.0000 H   0  0  0

+    5.3334    1.3583    0.0000 H   0  0  0

+    3.9303    3.1853    0.0000 H   0  0  0

+    0.4118   -2.3089    0.0000 H   0  0  0

+    3.6763   -2.3292    0.0000 H   0  0  0

+   -4.1386    3.8363    0.0000 H   0  0  0

+    6.8539   -0.1638    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  2  0

+  8  4  1  0

+  9  5  1  0

+ 10  5  1  0

+ 11  6  1  0

+ 12  6  2  0

+ 13  7  1  0

+ 14  7  1  0

+ 15  8  2  0

+ 16  9  1  0

+ 17  9  2  0

+ 18 10  1  0

+ 19 10  2  0

+ 20 13  2  0

+ 21 13  2  0

+ 22 13  1  0

+ 23 14  2  0

+ 24 16  2  0

+ 25 23  1  0

+ 26 24  1  0

+ 27 25  2  0

+ 28 25  1  0

+ 29 26  2  0

+ 30 26  2  0

+ 31 26  1  0

+ 12 17  1  0

+ 15 23  1  0

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+ 16 38  1  0

+ 17 39  1  0

+ 18 40  1  0

+ 19 41  1  0

+ 22 42  1  0

+ 31 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+290-37-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+    0.6919   -1.1443    0.0000 C   0  0  0

+   -0.6919   -1.1443    0.0000 C   0  0  0

+    1.3525   -0.0001    0.0000 N   0  0  0

+   -1.3525   -0.0001    0.0000 N   0  0  0

+    0.6917    1.1444    0.0000 C   0  0  0

+   -0.6917    1.1444    0.0000 C   0  0  0

+    1.1875   -2.0027    0.0000 H   0  0  0

+   -1.1875   -2.0027    0.0000 H   0  0  0

+    1.1873    2.0028    0.0000 H   0  0  0

+   -1.1873    2.0028    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  2  0

+  3  5  1  0

+  4  6  1  0

+  5  6  2  0

+  1  7  1  0

+  2  8  1  0

+  5  9  1  0

+  6 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+98-46-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.8361    0.3545   -0.0037 C   0  0  0

+   -0.3294   -0.3893   -0.0031 C   0  0  0

+    0.7746    1.7352   -0.0021 C   0  0  0

+    2.1734   -0.3403    0.0003 C   0  0  0

+   -1.5559    0.2478   -0.0010 C   0  0  0

+   -0.4523    2.3726    0.0000 C   0  0  0

+    3.1953    0.6152   -0.0011 F   0  0  0

+    2.2815   -1.1371    1.1451 F   0  0  0

+    2.2848   -1.1439   -1.1394 F   0  0  0

+   -1.6173    1.6290    0.0006 C   0  0  0

+   -2.8036   -0.5485    0.0001 N   0  3  0

+   -3.8844    0.0130    0.0020 O   0  0  0

+   -2.7494   -1.7653   -0.0009 O   0  5  0

+   -0.2833   -1.4248    0.0000 H   0  0  0

+    1.6484    2.2929    0.0000 H   0  0  0

+   -0.4984    3.4081    0.0000 H   0  0  0

+   -2.5371    2.1069    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  2  5  2  0

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+ 11 13  1  0

+  6 10  2  0

+  2 14  1  0

+  3 15  1  0

+  6 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2486-04-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.5546   -1.8927    0.2060 N   0  3  0

+    1.4997   -1.9250    0.9736 O   0  5  0

+    0.2706   -2.8774   -0.4521 O   0  0  0

+   -0.2526   -0.6586    0.0774 C   0  0  0

+    0.3775    0.5758   -0.0645 C   0  0  0

+   -1.6311   -0.7293    0.0924 C   0  0  0

+   -0.3886    1.7337   -0.1850 C   0  0  0

+    1.8590    0.6575   -0.0869 C   0  0  0

+   -2.3865    0.4229   -0.0276 C   0  0  0

+   -1.7660    1.6520   -0.1631 C   0  0  0

+    2.5319    1.4152    0.8691 C   0  0  0

+    2.5825   -0.0281   -1.0609 C   0  0  0

+   -3.8644    0.3409   -0.0109 N   0  3  0

+    3.9102    1.4876    0.8435 C   0  0  0

+    3.9601    0.0514   -1.0770 C   0  0  0

+   -4.5318    1.3542   -0.1164 O   0  0  0

+   -4.4130   -0.7400    0.1083 O   0  5  0

+    4.6229    0.8099   -0.1287 C   0  0  0

+   -2.0987   -1.6507    0.0000 H   0  0  0

+    0.0734    2.6580    0.0000 H   0  0  0

+   -2.3334    2.5156    0.0000 H   0  0  0

+    2.0838    2.3463    0.0000 H   0  0  0

+    2.2278   -0.9986    0.0000 H   0  0  0

+    4.2683    2.4569    0.0000 H   0  0  0

+    4.4143   -0.8767    0.0000 H   0  0  0

+    5.6551    0.8576    0.0000 H   0  0  0

+  2  1  1  0

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+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 18 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+52-28-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 54                          1 V2000

+   -3.2081   -0.6642   -1.0229 C   0  0  2

+   -4.1557   -0.1060    0.0098 C   0  0  0

+   -2.1684   -1.4881   -0.2996 C   0  0  2

+   -2.7497    0.6205   -1.6997 C   0  0  1

+   -4.0048   -1.5934   -1.9439 C   0  0  0

+   -4.6082    1.1145   -0.4765 C   0  0  0

+   -4.4582   -0.6500    1.2343 C   0  0  0

+   -2.8895   -2.5048    0.5721 C   0  0  1

+   -1.1641   -0.6599    0.4120 C   0  0  0

+   -4.0056    1.3927   -1.6555 O   0  0  0

+   -1.8254    1.4202   -0.7745 C   0  0  2

+   -4.6574   -2.6523   -1.0413 C   0  0  0

+   -5.5271    1.8218    0.3043 C   0  0  0

+   -3.7806   -1.9151    1.6509 C   0  0  0

+   -5.3715    0.0583    1.9950 C   0  0  0

+   -3.6531   -3.4106   -0.2969 N   0  0  0

+   -1.0150    0.6029    0.1634 C   0  0  0

+   -2.5966    2.3692   -0.0351 O   0  0  0

+   -5.8883    1.2552    1.5255 C   0  0  0

+   -6.0449    3.0096   -0.1088 O   0  0  0

+   -4.3857   -4.3264    0.5876 C   0  0  0

+   -6.9376    3.4499    0.9164 C   0  0  0

+   11.3963    0.1868    0.0802 P   0  0  0

+   10.3851    0.7824    1.1823 O   0  0  0

+   12.5239   -0.7006    0.8104 O   0  0  0

+   10.5782   -0.7331   -0.9574 O   0  0  0

+   12.0415    1.3005   -0.6504 O   0  0  0

+   -1.4942   -2.1150    0.0000 H   0  0  0

+   -1.9899    0.1006    0.0000 H   0  0  0

+   -4.3553   -0.7421    0.0000 H   0  0  0

+   -4.9224   -1.5190    0.0000 H   0  0  0

+   -2.1614   -3.0683    0.0000 H   0  0  0

+   -0.3559   -1.1008    0.0000 H   0  0  0

+   -1.1405    2.0354    0.0000 H   0  0  0

+   -5.4256   -2.1449    0.0000 H   0  0  0

+   -5.1888   -3.4041    0.0000 H   0  0  0

+   -4.6931   -2.0371    0.0000 H   0  0  0

+   -3.9867   -2.8124    0.0000 H   0  0  0

+   -6.0992   -0.5057    0.0000 H   0  0  0

+   -0.1446    0.9028    0.0000 H   0  0  0

+   -3.1772    3.0837    0.0000 H   0  0  0

+   -6.8060    1.3287    0.0000 H   0  0  0

+   -5.1046   -3.7513    0.0000 H   0  0  0

+   -4.9608   -5.0453    0.0000 H   0  0  0

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+   -7.7633    3.8571    0.0000 H   0  0  0

+   -7.3448    2.6242    0.0000 H   0  0  0

+    9.5918    1.2496    0.0000 H   0  0  0

+   13.2474   -1.2700    0.0000 H   0  0  0

+    9.9664   -1.4210    0.0000 H   0  0  0

+  1  2  1  0

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+ 22 48  1  0

+ 24 49  1  0

+ 25 50  1  0

+ 26 51  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+554-14-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -0.9673   -0.2012    0.0018 C   0  0  0

+   -0.2279   -1.3372    0.0010 C   0  0  0

+    0.2951    1.0612    0.0003 S   0  0  0

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+    2.7738    0.2529    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  6  2  0

+  2  7  1  0

+  4  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+88266-67-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+272283                          1 V2000

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+146272  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+475-38-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.7048    0.0405    0.0021 C   0  0  0

+   -0.7048    0.0405    0.0008 C   0  0  0

+    1.3969    1.2523    0.0008 C   0  0  0

+    1.4270   -1.2434   -0.0014 C   0  0  0

+   -1.3969    1.2523   -0.0007 C   0  0  0

+   -1.4270   -1.2435    0.0017 C   0  0  0

+    0.6872    2.4567   -0.0017 C   0  0  0

+    2.7521    1.2615    0.0025 O   0  0  0

+    0.6702   -2.5084   -0.0062 C   0  0  0

+    2.6429   -1.2597   -0.0007 O   0  0  0

+   -0.6872    2.4567   -0.0011 C   0  0  0

+   -2.7521    1.2615   -0.0015 O   0  0  0

+   -0.6701   -2.5085    0.0038 C   0  0  0

+   -2.6428   -1.2598    0.0011 O   0  0  0

+    1.2065    3.3654    0.0000 H   0  0  0

+    3.7987    1.2686    0.0000 H   0  0  0

+    1.1865   -3.4188    0.0000 H   0  0  0

+   -1.2065    3.3654    0.0000 H   0  0  0

+   -3.7987    1.2686    0.0000 H   0  0  0

+   -1.1863   -3.4190    0.0000 H   0  0  0

+  1  2  2  0

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+ 11 18  1  0

+ 12 19  1  0

+ 13 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+74340-04-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 47                          1 V2000

+    0.5644    0.2411   -0.0561 C   0  0  0

+   -0.8200    0.4133   -0.1021 C   0  0  0

+    1.2481    1.5172    0.0399 C   0  0  0

+    1.2131   -0.9909   -0.0912 C   0  0  0

+   -1.0666    1.8682   -0.0332 C   0  0  0

+   -1.5868   -0.7351   -0.1933 C   0  0  0

+    0.1774    2.5362    0.0520 C   0  0  0

+    2.6104    1.5087    0.0949 C   0  0  0

+    2.6775   -0.9657   -0.0310 C   0  0  0

+    0.4256   -2.1366   -0.1782 C   0  0  0

+   -2.2415    2.6166   -0.0389 C   0  0  0

+   -0.9626   -1.9932   -0.2334 C   0  0  0

+   -3.0886   -0.6520   -0.2507 C   0  0  2

+    0.2056    3.9255    0.1277 C   0  0  0

+    3.3307    0.2895    0.0605 C   0  0  0

+    3.4286   -2.1399   -0.0603 C   0  0  0

+   -2.1899    3.9925    0.0380 C   0  0  0

+   -1.8137   -3.2009   -0.3279 C   0  0  0

+   -3.7023   -1.8419    0.4844 C   0  0  1

+   -3.5145   -0.6637   -1.6148 O   0  0  0

+   -0.9710    4.6455    0.1205 C   0  0  0

+    4.7356    0.3137    0.1221 C   0  0  0

+    4.7920   -2.0777    0.0000 C   0  0  0

+   -3.0939   -3.1299    0.0039 C   0  0  0

+   -3.4756   -1.7028    1.8885 O   0  0  0

+    5.4406   -0.8515    0.0878 C   0  0  0

+    3.1311    2.4145    0.0000 H   0  0  0

+    0.8638   -3.0850    0.0000 H   0  0  0

+   -3.1667    2.1313    0.0000 H   0  0  0

+   -3.0741    0.3927    0.0000 H   0  0  0

+    1.1221    4.4270    0.0000 H   0  0  0

+    2.9479   -3.0675    0.0000 H   0  0  0

+   -3.0761    4.5459    0.0000 H   0  0  0

+   -1.3586   -4.1413    0.0000 H   0  0  0

+   -4.7469   -1.8237    0.0000 H   0  0  0

+   -4.5589   -0.6924    0.0000 H   0  0  0

+   -0.9411    5.6898    0.0000 H   0  0  0

+    5.2408    1.2282    0.0000 H   0  0  0

+    5.3513   -2.9601    0.0000 H   0  0  0

+   -3.6773   -3.9966    0.0000 H   0  0  0

+   -2.5851   -1.1564    0.0000 H   0  0  0

+    6.4849   -0.8214    0.0000 H   0  0  0

+  1  2  2  0

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+ 25 41  1  0

+ 26 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+484-29-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+    1.3658   -0.2769   -0.1304 C   0  0  0

+    0.1961   -1.0259   -0.2143 C   0  0  0

+    1.3009    1.1230    0.0431 C   0  0  0

+    2.7968   -0.6025   -0.1873 C   0  0  0

+   -1.0314   -0.3363   -0.1198 C   0  0  0

+    0.2345   -2.3703   -0.3812 O   0  0  0

+    0.1355    1.7369    0.1274 N   0  0  0

+    2.5731    1.5715    0.0891 O   0  0  0

+    3.4480    0.5580   -0.0452 C   0  0  0

+   -1.0204    1.0704    0.0540 C   0  0  0

+   -2.2559   -1.0191   -0.1956 C   0  0  0

+    0.3864   -2.9437    0.9188 C   0  0  0

+   -2.2473    1.7535    0.1477 C   0  0  0

+   -3.4220   -0.3227   -0.1012 C   0  0  0

+   -3.4153    1.0604    0.0707 C   0  0  0

+    3.2102   -1.5335    0.0000 H   0  0  0

+    4.4615    0.6601    0.0000 H   0  0  0

+   -2.2710   -2.0377    0.0000 H   0  0  0

+   -0.5983   -3.2046    0.0000 H   0  0  0

+    0.6473   -3.9284    0.0000 H   0  0  0

+    1.3711   -2.6828    0.0000 H   0  0  0

+   -2.2613    2.7721    0.0000 H   0  0  0

+   -4.3091   -0.8234    0.0000 H   0  0  0

+   -4.2993    1.5666    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 12 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+509-93-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+   -1.5978    0.2052    1.8602 C   0  0  0

+   -0.9963    0.4727    0.4791 C   0  0  0

+    0.4717    0.3034    0.5436 C   0  0  0

+   -1.6701   -0.4379   -0.5486 C   0  0  0

+   -1.4761    1.8230   -0.0227 C   0  0  0

+    0.9704   -0.9906   -0.1113 C   0  0  0

+    1.3033    1.3122   -0.0850 O   0  0  0

+   -1.8123   -1.8695   -0.1178 C   0  0  0

+   -2.9694    0.2680   -0.8382 C   0  0  0

+   -0.8854    2.8827   -0.0073 O   0  0  0

+   -2.8326    1.5403   -0.5345 C   0  0  0

+    2.4524   -0.7129   -0.2074 C   0  0  0

+    0.5577   -2.1952    0.6354 C   0  0  0

+    2.5513    0.7687   -0.1762 C   0  0  0

+   -1.5077   -2.7907   -1.3007 C   0  0  0

+   -0.9219   -2.2447    1.0607 C   0  0  0

+    3.4442   -1.5956   -0.2985 C   0  0  0

+    3.5877    1.4015   -0.2252 O   0  0  0

+   -2.0075    1.1265    0.0000 H   0  0  0

+   -2.5191   -0.2045    0.0000 H   0  0  0

+   -1.1881   -0.7161    0.0000 H   0  0  0

+    0.0946    1.2386    0.0000 H   0  0  0

+   -0.7293   -0.8007    0.0000 H   0  0  0

+   -0.0378   -1.0096    0.0000 H   0  0  0

+   -2.8145   -1.9804    0.0000 H   0  0  0

+   -3.8624   -0.2003    0.0000 H   0  0  0

+   -3.5798    2.2174    0.0000 H   0  0  0

+    0.4694   -3.1997    0.0000 H   0  0  0

+    1.5441   -2.4043    0.0000 H   0  0  0

+   -2.4651   -3.1073    0.0000 H   0  0  0

+   -1.1911   -3.7481    0.0000 H   0  0  0

+   -0.5503   -2.4741    0.0000 H   0  0  0

+   -1.6298   -2.9627    0.0000 H   0  0  0

+   -0.5172   -3.1683    0.0000 H   0  0  0

+    3.2403   -2.5831    0.0000 H   0  0  0

+    4.4014   -1.2785    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  1  0

+  4  2  1  0

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+  7  3  1  0

+  8  4  1  0

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+ 10  5  2  0

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+ 12  6  1  0

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+ 15  8  1  0

+ 16  8  1  0

+ 17 12  2  0

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+  9 11  2  0

+ 12 14  1  0

+ 13 16  1  0

+  1 19  1  0

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+ 15 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+88-75-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.0892    0.2833    0.0358 C   0  0  0

+    0.5888   -0.9187   -0.1050 C   0  0  0

+    0.6182    1.4622    0.1721 C   0  0  0

+   -1.5691    0.3035    0.0337 N   0  3  0

+    1.9762   -0.9336   -0.1084 C   0  0  0

+   -0.1048   -2.0797   -0.2388 O   0  0  0

+    2.0005    1.4447    0.1684 C   0  0  0

+   -2.1655    1.1646   -0.5879 O   0  0  0

+   -2.1906   -0.5409    0.6537 O   0  5  0

+    2.6788    0.2477    0.0283 C   0  0  0

+    0.1157    2.3630    0.0000 H   0  0  0

+    2.4813   -1.8330    0.0000 H   0  0  0

+   -0.6338   -2.9652    0.0000 H   0  0  0

+    2.5255    2.3326    0.0000 H   0  0  0

+    3.7102    0.2369    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  7 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+634-91-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    0.0009   -2.1717    0.0032 Cl  0  0  0

+    0.0003   -0.4357    0.0031 C   0  0  0

+    1.1996    0.2559    0.0004 C   0  0  0

+   -1.1999    0.2553    0.0000 C   0  0  0

+    2.7022   -0.6135   -0.0029 Cl  0  0  0

+    1.2016    1.6384   -0.0002 C   0  0  0

+   -2.7019   -0.6151   -0.0027 Cl  0  0  0

+   -1.2028    1.6374   -0.0006 C   0  0  0

+   -0.0007    2.3334    0.0020 C   0  0  0

+   -0.0012    3.7307    0.0019 N   0  0  0

+    2.1042    2.1583    0.0000 H   0  0  0

+   -2.1058    2.1567    0.0000 H   0  0  0

+    0.9007    4.2519    0.0000 H   0  0  0

+   -0.9035    4.2512    0.0000 H   0  0  0

+  2  1  1  0

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+ 10  9  1  0

+  8  9  1  0

+  6 11  1  0

+  8 12  1  0

+ 10 13  1  0

+ 10 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+90-30-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.3911   -0.9712    0.5825 C   0  0  0

+   -1.2737    0.1036    0.3407 C   0  0  0

+    0.8348   -0.7477    1.2060 N   0  0  0

+   -0.7559   -2.2454    0.2012 C   0  0  0

+   -2.5150   -0.1476   -0.2942 C   0  0  0

+   -0.9446    1.4151    0.7167 C   0  0  0

+    1.9205   -0.2771    0.4635 C   0  0  0

+   -1.9801   -2.4799   -0.4168 C   0  0  0

+   -2.8457   -1.4600   -0.6721 C   0  0  0

+   -3.3939    0.9228   -0.5350 C   0  0  0

+   -1.8201    2.4276    0.4673 C   0  0  0

+    3.1417   -0.0478    1.0847 C   0  0  0

+    1.7830   -0.0428   -0.8992 C   0  0  0

+   -3.0417    2.1817   -0.1563 C   0  0  0

+    4.2131    0.4171    0.3475 C   0  0  0

+    2.8583    0.4220   -1.6301 C   0  0  0

+    4.0713    0.6542   -1.0074 C   0  0  0

+    1.1063   -1.6422    0.0000 H   0  0  0

+   -0.1251   -2.9354    0.0000 H   0  0  0

+   -0.0351    1.6315    0.0000 H   0  0  0

+   -2.2909   -3.3616    0.0000 H   0  0  0

+   -3.7563   -1.6717    0.0000 H   0  0  0

+   -4.3087    0.7304    0.0000 H   0  0  0

+   -1.5175    3.3121    0.0000 H   0  0  0

+    3.4157   -0.9416    0.0000 H   0  0  0

+    0.8945    0.2478    0.0000 H   0  0  0

+   -3.6778    2.8668    0.0000 H   0  0  0

+    5.1030    0.1308    0.0000 H   0  0  0

+    2.5833    1.3155    0.0000 H   0  0  0

+    4.4536    1.5073    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  2  0

+  7 13  1  0

+ 10 14  2  0

+ 12 15  1  0

+ 13 16  2  0

+ 15 17  2  0

+  8  9  1  0

+ 11 14  1  0

+ 16 17  1  0

+  3 18  1  0

+  4 19  1  0

+  6 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+885-82-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    2.7423   -1.1587    0.1816 N   0  3  0

+    2.6358   -2.2341   -0.3802 O   0  5  0

+    3.7161   -0.9282    0.8760 O   0  0  0

+    1.6914   -0.1296    0.0156 C   0  0  0

+    0.3612   -0.4872    0.0784 C   0  0  0

+    2.0461    1.1959   -0.1975 C   0  0  0

+   -0.6279    0.4825   -0.0776 C   0  0  0

+    3.3576    1.5461   -0.2542 O   0  0  0

+    1.0633    2.1638   -0.3532 C   0  0  0

+   -0.2689    1.8112   -0.2966 C   0  0  0

+   -2.0601    0.1009   -0.0110 C   0  0  0

+   -2.9749    0.9286    0.6366 C   0  0  0

+   -2.4963   -1.0841   -0.6010 C   0  0  0

+   -4.3062    0.5685    0.6955 C   0  0  0

+   -3.8295   -1.4342   -0.5360 C   0  0  0

+   -4.7325   -0.6114    0.1132 C   0  0  0

+    0.0994   -1.4857    0.0000 H   0  0  0

+    4.3549    1.8124    0.0000 H   0  0  0

+    1.3282    3.1615    0.0000 H   0  0  0

+   -0.9969    2.5430    0.0000 H   0  0  0

+   -2.7339    1.9323    0.0000 H   0  0  0

+   -1.8022   -1.8482    0.0000 H   0  0  0

+   -5.0054    1.3279    0.0000 H   0  0  0

+   -4.0760   -2.4366    0.0000 H   0  0  0

+   -5.7345   -0.8593    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  6  1  0

+  9  6  2  0

+ 10  7  2  0

+ 11  7  1  0

+ 12 11  2  0

+ 13 11  1  0

+ 14 12  1  0

+ 15 13  2  0

+ 16 14  2  0

+  9 10  1  0

+ 15 16  1  0

+  5 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+35089-70-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+   -0.6138   -1.2978   -0.1900 N   0  0  0

+   -1.7140   -0.5067    0.1014 C   0  0  0

+    0.5390   -0.7215   -0.8865 C   0  0  0

+   -0.6028   -2.5402    0.1568 N   0  0  0

+   -1.7948    0.7701   -0.4012 N   0  0  0

+   -2.6697   -0.9724    0.8503 N   0  0  0

+    1.6219   -0.3601    0.1321 C   0  0  0

+    0.3640   -3.2355   -0.0993 O   0  0  0

+   -2.8915    1.5809   -0.0808 N   0  3  0

+    2.8258    0.2418   -0.5953 C   0  0  0

+   -3.9421    1.0738    0.2694 O   0  0  0

+   -2.7944    2.7929   -0.1526 O   0  5  0

+    3.9087    0.6031    0.4234 C   0  0  0

+    5.1127    1.2050   -0.3040 C   0  0  0

+    6.1956    1.5664    0.7146 C   0  0  0

+    0.6807    0.1894    0.0000 H   0  0  0

+   -0.2055   -0.1778    0.0000 H   0  0  0

+   -0.9852    1.2110    0.0000 H   0  0  0

+   -3.4984   -1.3762    0.0000 H   0  0  0

+    1.4802   -1.2710    0.0000 H   0  0  0

+    2.3664   -0.9038    0.0000 H   0  0  0

+    2.9676    1.1527    0.0000 H   0  0  0

+    2.0813    0.7855    0.0000 H   0  0  0

+    3.7669   -0.3078    0.0000 H   0  0  0

+    4.6532    0.0594    0.0000 H   0  0  0

+    5.2544    2.1159    0.0000 H   0  0  0

+    4.3682    1.7487    0.0000 H   0  0  0

+    6.4874    0.6919    0.0000 H   0  0  0

+    7.0701    1.8582    0.0000 H   0  0  0

+    5.9038    2.4409    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  7 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+  3 16  1  0

+  3 17  1  0

+  5 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+110-21-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    1.7053    0.0429   -0.0014 C   0  0  0

+    0.5747   -0.4015    0.5823 N   0  0  0

+    1.7303    1.2581   -0.5838 N   0  0  0

+    2.7042   -0.6504    0.0017 O   0  0  0

+   -0.5746    0.3997    0.5837 N   0  0  0

+   -1.7057   -0.0435    0.0002 C   0  0  0

+   -1.7313   -1.2575   -0.5846 N   0  0  0

+   -2.7031    0.6518    0.0014 O   0  0  0

+    0.4682   -1.3068    0.0000 H   0  0  0

+    2.5290    1.6976    0.0000 H   0  0  0

+    0.9504    1.7300    0.0000 H   0  0  0

+   -0.4676    1.3050    0.0000 H   0  0  0

+   -2.5302   -1.6966    0.0000 H   0  0  0

+   -0.9516   -1.7298    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  5  6  1  0

+  6  7  1  0

+  6  8  2  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  5 12  1  0

+  7 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1528-74-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.7420    0.0001   -0.0013 C   0  0  0

+   -0.7420    0.0002   -0.0014 C   0  0  0

+    1.4412    1.1333   -0.4107 C   0  0  0

+    1.4411   -1.1317    0.4138 C   0  0  0

+   -1.4411   -1.1332   -0.4108 C   0  0  0

+   -1.4412    1.1320    0.4134 C   0  0  0

+    2.8216    1.1277   -0.4087 C   0  0  0

+    2.8211   -1.1263    0.4119 C   0  0  0

+   -2.8215   -1.1277   -0.4085 C   0  0  0

+   -2.8212    1.1264    0.4117 C   0  0  0

+    3.5104   -0.0002   -0.0011 C   0  0  0

+   -3.5104    0.0001   -0.0008 C   0  0  0

+    4.9906   -0.0003   -0.0010 N   0  3  0

+   -4.9906    0.0002   -0.0009 N   0  3  0

+    5.5995   -0.9924    0.3574 O   0  0  0

+    5.5997    0.9917   -0.3594 O   0  5  0

+   -5.5996    0.9922    0.3577 O   0  0  0

+   -5.5997   -0.9917   -0.3597 O   0  5  0

+    0.9568    2.0056    0.0000 H   0  0  0

+    0.9568   -2.0041    0.0000 H   0  0  0

+   -0.9566   -2.0054    0.0000 H   0  0  0

+   -0.9570    2.0044    0.0000 H   0  0  0

+    3.3116    1.9969    0.0000 H   0  0  0

+    3.3106   -1.9958    0.0000 H   0  0  0

+   -3.3114   -1.9969    0.0000 H   0  0  0

+   -3.3108    1.9958    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  2  0

+  9 12  2  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  2  0

+ 13 16  1  0

+ 14 17  2  0

+ 14 18  1  0

+  8 11  1  0

+ 10 12  1  0

+  3 19  1  0

+  4 20  1  0

+  5 21  1  0

+  6 22  1  0

+  7 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+131-14-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -1.1574    0.8858    0.0747 C   0  0  0

+   -1.3646   -0.5079    0.0738 C   0  0  0

+    0.2094    1.4204    0.2296 C   0  0  0

+   -2.2416    1.7487   -0.0762 C   0  0  0

+   -0.2094   -1.4208    0.2277 C   0  0  0

+   -2.6482   -1.0140   -0.0722 C   0  0  0

+    1.3645    0.5079    0.0732 C   0  0  0

+    0.3846    2.5964    0.4823 O   0  0  0

+   -3.5141    1.2359   -0.2260 C   0  0  0

+    1.1573   -0.8862    0.0726 C   0  0  0

+   -0.3846   -2.5970    0.4793 O   0  0  0

+   -3.7241   -0.1393   -0.2177 C   0  0  0

+    2.6476    1.0142   -0.0729 C   0  0  0

+    2.2418   -1.7486   -0.0752 C   0  0  0

+   -5.0110   -0.6437   -0.3644 N   0  0  0

+    3.7239    0.1396   -0.2193 C   0  0  0

+    3.5151   -1.2354   -0.2206 C   0  0  0

+    5.0107    0.6443   -0.3665 N   0  0  0

+   -2.0918    2.7775    0.0000 H   0  0  0

+   -2.8072   -2.0414    0.0000 H   0  0  0

+   -4.3292    1.8812    0.0000 H   0  0  0

+    2.8063    2.0416    0.0000 H   0  0  0

+    2.0923   -2.7774    0.0000 H   0  0  0

+   -5.8235    0.0048    0.0000 H   0  0  0

+   -5.1664   -1.6716    0.0000 H   0  0  0

+    4.3305   -1.8803    0.0000 H   0  0  0

+    5.8233   -0.0041    0.0000 H   0  0  0

+    5.1659    1.6723    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  2  0

+  7 13  2  0

+ 10 14  2  0

+ 12 15  1  0

+ 13 16  1  0

+ 14 17  1  0

+ 16 18  1  0

+  7 10  1  0

+  9 12  1  0

+ 16 17  2  0

+  4 19  1  0

+  6 20  1  0

+  9 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 17 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-17-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    2.7726   -0.0652   -0.0006 C   0  0  0

+    1.3078    0.2891   -0.0011 C   0  0  0

+    3.5360    1.1071   -0.0013 F   0  0  0

+    3.0706   -0.8151    1.1423 F   0  0  0

+    3.0709   -0.8167   -1.1423 F   0  0  0

+    0.3548   -0.7120   -0.0005 C   0  0  0

+    0.9177    1.6156    0.0037 C   0  0  0

+   -0.9889   -0.3876   -0.0005 C   0  0  0

+   -0.4253    1.9412    0.0037 C   0  0  0

+   -2.0092   -1.4598    0.0006 N   0  3  0

+   -1.3798    0.9393   -0.0011 C   0  0  0

+   -3.1931   -1.1738    0.0006 O   0  0  0

+   -1.6649   -2.6281    0.0014 O   0  5  0

+   -3.0671    1.3475   -0.0017 Cl  0  0  0

+    0.6479   -1.7066    0.0000 H   0  0  0

+    1.6330    2.3662    0.0000 H   0  0  0

+   -0.7177    2.9360    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  6  8  1  0

+  7  9  2  0

+  8 10  1  0

+  8 11  2  0

+ 10 12  2  0

+ 10 13  1  0

+ 11 14  1  0

+  9 11  1  0

+  6 15  1  0

+  7 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+80214-83-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+134136                          1 V2000

+    0.7318    1.9398    1.2282 C   0  0  2

+    0.8720    0.9762    2.4579 C   0  0  1

+    2.0499    2.6216    1.1774 O   0  0  0

+   -0.2702    2.9380    1.6853 C   0  0  2

+    0.8860   -0.5262    1.8065 C   0  0  1

+    2.4017    1.1457    2.8653 C   0  0  0

+    2.5204    2.5114   -0.1675 C   0  0  1

+   -1.4733    2.8250    0.6805 C   0  0  0

+    0.3497    4.3058    1.3657 C   0  0  0

+    2.1502   -1.0802    2.1326 O   0  0  0

+   -0.1708   -1.3037    2.6976 C   0  0  2

+    3.9056    3.1487   -0.2788 C   0  0  0

+    2.6090    1.1376   -0.5315 O   0  0  0

+   -2.7085    2.8278    1.2202 O   0  0  0

+   -1.1990    2.6710   -0.4121 O   0  0  0

+    2.6676   -1.6623    0.9344 C   0  0  1

+   -1.5703   -0.8522    2.3908 C   0  0  0

+    0.1963   -1.1300    4.1603 C   0  0  0

+    0.0027   -2.7048    2.3987 O   0  0  0

+    4.3584    3.1238   -1.7399 C   0  0  2

+    2.8938    1.0455   -1.9085 C   0  0  2

+   -3.7759    2.6527    0.2192 C   0  0  1

+    4.0785   -2.1950    1.1940 C   0  0  1

+    1.8172   -2.7293    0.5186 O   0  0  0

+   -2.5708   -2.0048    2.5470 C   0  0  2

+    4.1544    1.7440   -2.3468 C   0  0  2

+    5.7578    3.4523   -1.7885 O   0  0  0

+    3.5905    4.1840   -2.5350 C   0  0  0

+    1.6899    1.3983   -2.7679 C   0  0  0

+   -4.7685    1.6382    0.9192 C   0  0  1

+   -4.5635    3.9674    0.2737 C   0  0  0

+    4.6371   -2.7839   -0.1063 C   0  0  2

+    4.9186   -1.1251    1.6318 O   0  0  0

+    2.2616   -3.1595   -0.7666 C   0  0  1

+   -3.5480   -1.8236    1.4484 C   0  0  0

+   -3.2194   -1.8722    3.9026 C   0  0  0

+    5.3001    0.9253   -2.1040 O   0  0  0

+    5.8953    4.7586   -1.2258 C   0  0  0

+   -4.4926    0.2293    0.3903 C   0  0  1

+   -4.5209    1.6811    2.4658 C   0  0  0

+   -6.1001    1.9446    0.6834 O   0  0  0

+   -3.6886    5.1081   -0.2499 C   0  0  0

+    3.6393   -3.8147   -0.6462 C   0  0  0

+    5.9218   -3.4421    0.1664 N   0  0  0

+    1.2649   -4.1693   -1.3392 C   0  0  0

+   -4.6423   -0.7485    1.5906 C   0  0  1

+   -3.5162   -2.6277    0.4413 N   0  0  0

+   -5.5273   -0.1671   -0.5560 O   0  0  0

+    5.6326   -4.5862    1.0412 C   0  0  0

+    6.3921   -3.9954   -1.1106 C   0  0  0

+   -6.0108   -1.5041    1.3833 C   0  0  0

+   -3.8609   -2.1594   -0.8498 O   0  0  0

+   -3.8408   -3.2932   -1.7194 C   0  0  0

+   -4.1824   -2.8829   -3.0449 O   0  0  0

+   -2.9598   -2.5343   -3.6974 C   0  0  0

+   -3.2563   -2.0835   -5.1291 C   0  0  0

+   -4.1220   -0.9469   -5.1009 O   0  0  0

+   -4.3604   -0.5756   -6.4601 C   0  0  0

+   -0.1640    1.4894    0.0000 H   0  0  0

+   -0.1277    0.8992    0.0000 H   0  0  0

+   -0.6092    1.9944    0.0000 H   0  0  0

+   -0.0109   -0.0778    0.0000 H   0  0  0

+    2.5121    0.1491    0.0000 H   0  0  0

+    3.3983    1.2561    0.0000 H   0  0  0

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+ 58134  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+92433-40-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -1.0536   -0.3074    0.0669 C   0  0  0

+   -2.5320   -0.2581   -0.0489 C   0  0  0

+   -0.5665    0.9703    0.3310 C   0  0  0

+   -0.1600   -1.3761   -0.0392 C   0  0  0

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+    1.1934   -1.1614    0.1114 C   0  0  0

+   -4.3136    1.3491    0.0814 C   0  0  0

+   -4.8106   -0.9542   -0.3622 C   0  0  0

+    1.6733    0.1182    0.3707 C   0  0  0

+    2.3011   -2.4916   -0.0204 Cl  0  0  0

+   -5.2352    0.3486   -0.1713 C   0  0  0

+    3.0470    0.3330    0.5233 N   0  0  0

+    3.6672    1.2771   -0.2119 C   0  0  0

+    5.1173    1.5986    0.0430 C   0  0  0

+    3.0583    1.8680   -1.0785 O   0  0  0

+   -0.5226   -2.3437    0.0000 H   0  0  0

+   -3.1648   -2.2508    0.0000 H   0  0  0

+   -1.0352    2.6494    0.0000 H   0  0  0

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+  1  2  1  0

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+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2481-94-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 39                          1 V2000

+   -2.7951    0.0387   -0.0339 C   0  0  0

+   -4.1759   -0.1076    0.0698 N   0  0  0

+   -2.2621    1.0804   -0.7873 C   0  0  0

+   -1.9513   -0.8542    0.6211 C   0  0  0

+   -4.9432   -0.6379   -1.0600 C   0  0  0

+   -4.8615    0.2688    1.3086 C   0  0  0

+   -0.8976    1.2286   -0.8918 C   0  0  0

+   -0.5861   -0.7127    0.5215 C   0  0  0

+   -4.7314   -2.1501   -1.1553 C   0  0  0

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+   -0.0462    0.3303   -0.2394 C   0  0  0

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+    3.4460   -0.2115    0.1602 C   0  0  0

+    4.2977   -1.1078    0.8111 C   0  0  0

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+  1  2  1  0

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+ 15 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+ 19 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+75-17-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  6  5                          1 V2000

+   -0.1835   -0.4400    0.0000 N   0  0  0

+   -1.2409    0.2806    0.0000 C   0  0  0

+    1.0921    0.1746    0.0000 O   0  0  0

+   -1.1656    1.2886    0.0000 H   0  0  0

+   -2.1515   -0.1582    0.0000 H   0  0  0

+    2.0027    0.6134    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+211-91-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+    0.5798   -0.7421    0.0029 C   0  0  0

+   -0.4645    0.1975    0.0025 C   0  0  0

+    1.8788   -0.2323    0.0012 C   0  0  0

+    0.7186   -2.1963   -0.0009 C   0  0  0

+   -1.8634   -0.2331    0.0017 C   0  0  0

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+   -2.2012   -1.5902    0.0050 C   0  0  0

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+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+611-36-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.4549    0.9046   -0.0024 C   0  0  0

+   -0.0197   -0.4426   -0.0012 C   0  0  0

+    0.4426    1.8961   -0.0016 N   0  0  0

+   -1.8342    1.1763    0.0013 C   0  0  0

+    1.3675   -0.7134    0.0004 C   0  0  0

+   -0.9655   -1.4782   -0.0021 C   0  0  0

+    1.7328    1.6564    0.0003 C   0  0  0

+   -2.7254    0.1476    0.0061 C   0  0  0

+    2.2376    0.3621    0.0007 C   0  0  0

+    1.8310   -1.9875    0.0021 O   0  0  0

+   -2.2939   -1.1769   -0.0041 C   0  0  0

+   -2.1723    2.1595    0.0000 H   0  0  0

+   -0.6544   -2.4703    0.0000 H   0  0  0

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+   -3.7445    0.3536    0.0000 H   0  0  0

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+    2.1865   -2.9646    0.0000 H   0  0  0

+   -2.9946   -1.9451    0.0000 H   0  0  0

+  1  2  1  0

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+  8 15  1  0

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+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13132-28-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+    0.9244   -0.0015   -0.0017 C   0  0  0

+   -0.3665   -0.6878   -0.0013 C   0  0  0

+    0.6722    1.4385   -0.0001 C   0  0  0

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+    2.1207   -2.0383    0.0062 C   0  0  0

+    3.2664    0.3068    0.0000 C   0  0  0

+   -2.7101    0.1817    0.0004 N   0  3  0

+    0.9715   -2.6954   -0.0030 C   0  0  0

+    3.0782    1.6172   -0.0022 C   0  0  0

+   -3.4692    1.1342    0.0017 O   0  0  0

+   -3.1554   -0.9519   -0.0008 O   0  5  0

+   -1.1975   -2.5367    0.0000 H   0  0  0

+   -1.2880    2.4575    0.0000 H   0  0  0

+    1.6197    3.2305    0.0000 H   0  0  0

+    3.0062   -2.5370    0.0000 H   0  0  0

+    4.2041   -0.0851    0.0000 H   0  0  0

+    0.9872   -3.7116    0.0000 H   0  0  0

+    3.8894    2.2295    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  8 13  1  0

+ 11 14  2  0

+ 11 15  1  0

+  5  7  2  0

+  9 12  2  0

+ 10 13  2  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1805-02-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.5307    0.6002    0.0019 C   0  0  0

+    0.2567   -0.7771    0.0005 C   0  0  0

+    1.9129    0.7179    0.0014 N   0  0  0

+   -0.5110    1.5153   -0.0016 C   0  0  0

+   -1.0699   -1.2155    0.0002 C   0  0  0

+    1.4525   -1.4230   -0.0008 N   0  0  0

+    2.4263   -0.5470   -0.0003 C   0  0  0

+    2.6788    1.9667    0.0024 C   0  0  0

+   -1.8168    1.0713   -0.0064 C   0  0  0

+   -2.0966   -0.2916    0.0013 C   0  0  0

+    3.7702   -0.8565   -0.0013 N   0  0  0

+   -3.3883   -0.7166    0.0006 O   0  0  0

+   -4.2082    0.4539    0.0021 C   0  0  0

+   -0.3083    2.5332    0.0000 H   0  0  0

+   -1.2830   -2.2313    0.0000 H   0  0  0

+    3.5636    1.4241    0.0000 H   0  0  0

+    3.2214    2.8515    0.0000 H   0  0  0

+    1.7940    2.5093    0.0000 H   0  0  0

+   -2.5952    1.7578    0.0000 H   0  0  0

+    4.0742   -1.8489    0.0000 H   0  0  0

+    4.4776   -0.0970    0.0000 H   0  0  0

+   -3.3581    1.0494    0.0000 H   0  0  0

+   -4.8037    1.3040    0.0000 H   0  0  0

+   -5.0583   -0.1416    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  7 11  1  0

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+ 12 13  1  0

+  6  7  2  0

+  9 10  1  0

+  4 14  1  0

+  5 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+140-31-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+    0.0774   -0.2934    0.3590 N   0  0  0

+   -0.8509   -1.2994   -0.1714 C   0  0  0

+   -0.3132    0.9962   -0.2238 C   0  0  0

+    1.4043   -0.6165   -0.1820 C   0  0  0

+   -2.2793   -0.9552    0.2523 C   0  0  0

+   -1.7415    1.3405    0.1999 C   0  0  0

+    2.4264    0.3986    0.3336 C   0  0  0

+   -2.6698    0.3344   -0.3305 N   0  0  0

+    3.7533    0.0754   -0.2074 N   0  0  0

+   -1.2564   -2.2426    0.0000 H   0  0  0

+    0.0103   -1.8583    0.0000 H   0  0  0

+    0.7064    1.1163    0.0000 H   0  0  0

+   -0.2520    2.0210    0.0000 H   0  0  0

+    0.9836   -1.5530    0.0000 H   0  0  0

+    2.2484   -1.2008    0.0000 H   0  0  0

+   -3.2989   -1.0752    0.0000 H   0  0  0

+   -2.3405   -1.9800    0.0000 H   0  0  0

+   -1.3359    2.2836    0.0000 H   0  0  0

+   -2.6027    1.8994    0.0000 H   0  0  0

+    2.8471    1.3351    0.0000 H   0  0  0

+    1.5823    0.9830    0.0000 H   0  0  0

+   -3.6704    0.5640    0.0000 H   0  0  0

+    4.0416   -0.9099    0.0000 H   0  0  0

+    4.4625    0.8178    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

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+  2 10  1  0

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+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+486-25-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+    0.7431   -0.7114   -0.0013 C   0  0  0

+   -0.7431   -0.7112   -0.0005 C   0  0  0

+    1.1921    0.6199   -0.0011 C   0  0  0

+    1.6688   -1.7450    0.0029 C   0  0  0

+   -1.1919    0.6197    0.0003 C   0  0  0

+   -1.6690   -1.7451   -0.0011 C   0  0  0

+    0.0000    1.5005    0.0000 C   0  0  0

+    2.5551    0.8912   -0.0011 C   0  0  0

+    3.0258   -1.4610    0.0014 C   0  0  0

+   -2.5553    0.8911    0.0009 C   0  0  0

+   -3.0256   -1.4612   -0.0009 C   0  0  0

+   -0.0001    2.7148    0.0009 O   0  0  0

+    3.4665   -0.1522   -0.0013 C   0  0  0

+   -3.4664   -0.1519    0.0005 C   0  0  0

+    1.3443   -2.7339    0.0000 H   0  0  0

+   -1.3445   -2.7340    0.0000 H   0  0  0

+    2.8906    1.8764    0.0000 H   0  0  0

+    3.7169   -2.2392    0.0000 H   0  0  0

+   -2.8907    1.8763    0.0000 H   0  0  0

+   -3.7167   -2.2394    0.0000 H   0  0  0

+    4.4872    0.0511    0.0000 H   0  0  0

+   -4.4871    0.0514    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

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+ 11 14  1  0

+  4 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+54150-69-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+   -2.1974   -1.1605   -0.0012 C   0  0  0

+   -3.1655   -0.2343   -0.3505 C   0  0  0

+   -1.0058   -0.7335    0.5811 C   0  0  0

+   -2.4116   -2.4854   -0.2211 O   0  0  0

+   -2.9475    1.1163   -0.1203 C   0  0  0

+   -0.7925    0.6172    0.8093 C   0  0  0

+   -0.0236   -1.6691    0.9364 N   0  0  0

+   -3.7063   -2.6016   -0.8145 C   0  0  0

+   -1.7613    1.5396    0.4593 C   0  0  0

+   -3.8982    2.0260   -0.4638 O   0  0  0

+   -3.3875    3.3120   -0.1068 C   0  0  0

+    9.2819    0.2385   -0.2156 Cl  0  0  0

+   -4.1181   -0.5540    0.0000 H   0  0  0

+    0.1592    0.9396    0.0000 H   0  0  0

+   -0.2600   -2.6457    0.0000 H   0  0  0

+    0.9404   -1.3855    0.0000 H   0  0  0

+   -3.7961   -1.6008    0.0000 H   0  0  0

+   -4.7071   -2.6914    0.0000 H   0  0  0

+   -3.6165   -3.6024    0.0000 H   0  0  0

+   -1.5528    2.5226    0.0000 H   0  0  0

+   -2.4536    2.9411    0.0000 H   0  0  0

+   -3.0166    4.2459    0.0000 H   0  0  0

+   -4.3214    3.6829    0.0000 H   0  0  0

+   10.2868    0.2385    0.0000 H   0  0  0

+  1  2  2  0

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+  8 19  1  0

+  9 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+120-37-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -0.4098   -0.2287    0.0027 C   0  0  0

+    0.2151   -1.4695    0.0004 C   0  0  0

+    0.3536    0.9309    0.0025 C   0  0  0

+   -1.8042   -0.1480   -0.0007 N   0  0  0

+    1.5944   -1.5490   -0.0015 C   0  0  0

+   -0.6119   -2.7293    0.0006 C   0  0  0

+    1.7367    0.8467    0.0000 C   0  0  0

+   -2.4622    1.1610    0.0016 C   0  0  0

+    2.3556   -0.3959   -0.0017 C   0  0  0

+    2.4869    1.9798   -0.0006 O   0  0  0

+   -3.9800    0.9687   -0.0030 C   0  0  0

+   -0.1123    1.8621    0.0000 H   0  0  0

+   -2.3761   -1.0182    0.0000 H   0  0  0

+    2.0612   -2.4797    0.0000 H   0  0  0

+   -1.4823   -2.1579    0.0000 H   0  0  0

+   -1.1833   -3.5997    0.0000 H   0  0  0

+    0.2585   -3.3007    0.0000 H   0  0  0

+   -1.4850    1.5205    0.0000 H   0  0  0

+   -2.7090    2.1726    0.0000 H   0  0  0

+    3.3949   -0.4590    0.0000 H   0  0  0

+    3.0617    2.8480    0.0000 H   0  0  0

+   -4.1109    2.0017    0.0000 H   0  0  0

+   -5.0130    0.8378    0.0000 H   0  0  0

+   -3.8491   -0.0643    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2223-82-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 30                          1 V2000

+    0.0000   -0.3883    0.0000 C   0  0  0

+   -1.2492    0.4950    0.0000 C   0  0  0

+    1.2492    0.4950    0.0000 C   0  0  0

+    0.0000   -1.2717    1.2493 C   0  0  0

+    0.0000   -1.2717   -1.2492 C   0  0  0

+   -2.4348   -0.3433    0.0000 O   0  0  0

+    2.4348   -0.3433    0.0000 O   0  0  0

+   -3.6591    0.2207    0.0000 C   0  0  0

+    3.6591    0.2207    0.0000 C   0  0  0

+   -4.8589   -0.6278    0.0000 C   0  0  0

+   -3.7706    1.4309    0.0000 O   0  0  0

+    4.8589   -0.6278    0.0000 C   0  0  0

+    3.7706    1.4309    0.0000 O   0  0  0

+   -6.0677   -0.0709    0.0000 C   0  0  0

+    6.0677   -0.0709    0.0000 C   0  0  0

+   -0.5759    1.2492    0.0000 H   0  0  0

+   -1.9224    1.2492    0.0000 H   0  0  0

+    1.9224    1.2492    0.0000 H   0  0  0

+    0.5759    1.2492    0.0000 H   0  0  0

+   -1.0110   -1.2717    0.0000 H   0  0  0

+    0.0000   -2.2827    0.0000 H   0  0  0

+    1.0110   -1.2717    0.0000 H   0  0  0

+   -1.0110   -1.2717    0.0000 H   0  0  0

+    0.0000   -2.2827    0.0000 H   0  0  0

+    1.0110   -1.2717    0.0000 H   0  0  0

+   -4.7661   -1.6345    0.0000 H   0  0  0

+    4.7661   -1.6345    0.0000 H   0  0  0

+   -6.1605    0.9358    0.0000 H   0  0  0

+   -6.8932   -0.6546    0.0000 H   0  0  0

+    6.8932   -0.6546    0.0000 H   0  0  0

+    6.1605    0.9358    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 26  1  0

+ 12 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2322-45-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+    0.6738    0.1321   -0.6571 N   0  0  0

+   -0.1035   -0.8546   -0.1686 C   0  0  0

+    2.0285    0.1917   -0.3117 C   0  0  0

+   -1.5886   -0.8401   -0.4236 C   0  0  0

+    0.3924   -1.7542    0.4763 O   0  0  0

+    2.7991    1.2785   -0.7028 C   0  0  0

+    2.6037   -0.8334    0.4282 C   0  0  0

+   -2.3678    0.7979    0.3347 Br  0  0  0

+   -1.8476   -0.8776   -1.9311 C   0  0  0

+   -2.2311   -2.0627    0.2348 C   0  0  0

+    4.1360    1.3345   -0.3598 C   0  0  0

+    3.9408   -0.7714    0.7679 C   0  0  0

+    4.7069    0.3099    0.3722 C   0  0  0

+    0.2179    1.0213    0.0000 H   0  0  0

+    2.3219    2.1564    0.0000 H   0  0  0

+    2.1189   -1.7071    0.0000 H   0  0  0

+   -1.9908    0.1113    0.0000 H   0  0  0

+   -2.8365   -1.0208    0.0000 H   0  0  0

+   -1.7044   -1.8665    0.0000 H   0  0  0

+   -3.1156   -1.5979    0.0000 H   0  0  0

+   -2.6959   -2.9472    0.0000 H   0  0  0

+   -1.3466   -2.5275    0.0000 H   0  0  0

+    4.6240    2.2064    0.0000 H   0  0  0

+    4.4202   -1.6481    0.0000 H   0  0  0

+    5.7046    0.2559    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

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+  7  3  1  0

+  8  4  1  0

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+ 10  4  1  0

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+ 12  7  2  0

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+ 10 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+70951-83-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -1.1205    0.1305   -0.1035 C   0  0  0

+   -1.5767   -1.1527   -0.0589 C   0  0  0

+    0.2573    0.3906   -0.0800 C   0  0  0

+   -2.0955    1.2762   -0.1651 C   0  0  2

+   -3.0486   -1.4507   -0.1015 C   0  0  1

+   -0.6754   -2.2143    0.0236 C   0  0  0

+    1.1625   -0.6911   -0.0015 C   0  0  0

+    0.7475    1.7165   -0.1333 C   0  0  0

+   -3.2920    0.9733    0.7310 C   0  0  1

+   -2.5409    1.4507   -1.5116 O   0  0  0

+   -3.9701   -0.3200    0.3117 C   0  0  1

+   -3.7488   -0.6546   -1.0597 O   0  0  0

+    0.6706   -1.9962    0.0526 C   0  0  0

+    2.6000   -0.4074    0.0192 C   0  0  0

+    2.0699    1.9780   -0.1135 C   0  0  0

+   -2.8557    0.8643    2.0874 O   0  0  0

+    3.0263    0.9388   -0.0381 C   0  0  0

+    3.5469   -1.4306    0.0931 C   0  0  0

+    4.3994    1.2222   -0.0201 C   0  0  0

+    4.8772   -1.1218    0.1088 C   0  0  0

+    5.3006    0.2009    0.0516 C   0  0  0

+   -1.4884    2.1274    0.0000 H   0  0  0

+   -3.3823   -2.4416    0.0000 H   0  0  0

+   -1.0370   -3.1954    0.0000 H   0  0  0

+    0.0692    2.5122    0.0000 H   0  0  0

+   -3.9396    1.7942    0.0000 H   0  0  0

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+   -5.0143   -0.3730    0.0000 H   0  0  0

+    1.3325   -2.8056    0.0000 H   0  0  0

+    2.3947    2.9719    0.0000 H   0  0  0

+   -1.8413    0.6109    0.0000 H   0  0  0

+    3.2399   -2.4301    0.0000 H   0  0  0

+    4.7304    2.2140    0.0000 H   0  0  0

+    5.5857   -1.8907    0.0000 H   0  0  0

+    6.3239    0.4154    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107673-65-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+   -0.1459    0.0025   -0.0010 C   0  0  0

+   -1.1465    0.9756   -0.0035 C   0  0  0

+    1.1803    0.4647    0.0016 C   0  0  0

+   -0.8363   -1.2848    0.0037 C   0  0  0

+   -2.4171    0.3800   -0.0072 C   0  0  0

+   -0.9228    2.3565   -0.0025 C   0  0  0

+    1.4402    1.8615    0.0066 C   0  0  0

+    2.3027   -0.4748   -0.0022 C   0  0  0

+   -2.1796   -1.0634    0.0032 C   0  0  0

+   -3.5080    1.2410   -0.0110 C   0  0  0

+    0.4024    2.8035    0.0035 C   0  0  0

+   -2.0582    3.1906   -0.0080 C   0  0  0

+    2.8259    2.3319    0.0148 C   0  0  0

+    3.6240    0.0243    0.0045 C   0  0  0

+    2.0869   -1.8565   -0.0133 C   0  0  0

+   -3.2265   -2.1101    0.0072 N   0  3  0

+   -3.3016    2.6186   -0.0108 C   0  0  0

+    3.8563    1.4645    0.0145 C   0  0  0

+    4.6971   -0.8763    0.0011 C   0  0  0

+    3.1540   -2.7087   -0.0171 C   0  0  0

+   -2.9114   -3.2866    0.0119 O   0  0  0

+   -4.4030   -1.7947    0.0059 O   0  5  0

+    4.4545   -2.2196   -0.0093 C   0  0  0

+   -0.3728   -2.2260    0.0000 H   0  0  0

+   -4.4835    0.8548    0.0000 H   0  0  0

+    0.6169    3.8305    0.0000 H   0  0  0

+   -1.9522    4.2344    0.0000 H   0  0  0

+    3.0202    3.3629    0.0000 H   0  0  0

+    1.1091   -2.2369    0.0000 H   0  0  0

+   -4.1405    3.2487    0.0000 H   0  0  0

+    4.8398    1.8298    0.0000 H   0  0  0

+    5.6838   -0.5195    0.0000 H   0  0  0

+    2.9899   -3.7450    0.0000 H   0  0  0

+    5.2604   -2.8914    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 23 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+766-40-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+    0.7165    0.1071   -0.1743 C   0  0  0

+   -0.5220   -0.3715   -0.0381 C   0  0  0

+    0.5919    1.6028   -0.3488 C   0  0  0

+    2.1891   -0.8119   -0.1484 Cl  0  0  0

+   -1.4820    0.7307   -0.1121 C   0  0  0

+   -0.9310   -2.0431    0.1905 Cl  0  0  0

+   -0.8325    1.8957   -0.2950 O   0  0  0

+    1.2555    2.2651    0.7296 O   0  0  0

+   -2.6885    0.6116   -0.0224 O   0  0  0

+    1.6158    1.2271    0.0000 H   0  0  0

+    2.0275    3.0356    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  8  1  0

+  5  9  2  0

+  5  7  1  0

+  3 10  1  0

+  8 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3771-19-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 47                          1 V2000

+   -2.4410   -1.0897   -0.6230 C   0  0  0

+   -3.0311    0.2681   -0.3454 C   0  0  0

+   -0.9578   -1.0564   -0.3587 C   0  0  0

+   -3.0923   -2.1499    0.2628 C   0  0  0

+   -4.2314    0.4350    0.3078 C   0  0  0

+   -2.3208    1.3821   -0.7744 C   0  0  0

+   -0.4851   -0.6333    0.8695 C   0  0  0

+   -0.0721   -1.4546   -1.3433 C   0  0  0

+   -4.6145   -2.0228    0.1296 C   0  0  0

+   -5.0506   -0.7258    0.8082 C   0  0  0

+   -4.7232    1.7156    0.5267 C   0  0  0

+   -2.8097    2.6529   -0.5541 C   0  0  0

+    0.8744   -0.6023    1.1145 C   0  0  0

+    1.2878   -1.4254   -1.1034 C   0  0  0

+   -4.0170    2.8204    0.0986 C   0  0  0

+    1.7650   -0.9961    0.1267 C   0  0  0

+    3.1026   -0.9662    0.3651 O   0  0  0

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+    3.1009    0.7339   -1.3525 C   0  0  0

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+   -3.4294   -1.0199    0.0000 H   0  0  0

+   -3.3270   -3.1126    0.0000 H   0  0  0

+   -2.1777   -2.5312    0.0000 H   0  0  0

+   -1.3349    1.2830    0.0000 H   0  0  0

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+   -0.2695   -2.4256    0.0000 H   0  0  0

+   -5.5878   -2.2085    0.0000 H   0  0  0

+   -4.5624   -3.0123    0.0000 H   0  0  0

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+   -5.9030   -1.2310    0.0000 H   0  0  0

+   -5.7090    1.8155    0.0000 H   0  0  0

+   -2.1938    3.4291    0.0000 H   0  0  0

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+    1.6526   -2.3467    0.0000 H   0  0  0

+   -4.4320    3.7202    0.0000 H   0  0  0

+    3.7398    1.4913    0.0000 H   0  0  0

+    2.3435    1.3728    0.0000 H   0  0  0

+    2.4620   -0.0235    0.0000 H   0  0  0

+    3.7850    1.8606    0.0000 H   0  0  0

+    2.4217    2.1849    0.0000 H   0  0  0

+    2.0974    0.8216    0.0000 H   0  0  0

+    6.1753    2.4330    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+ 21 44  1  0

+ 22 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+22755-15-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.5502   -0.3643   -0.1454 C   0  0  0

+   -1.7379    0.1596   -0.0123 C   0  0  0

+    0.6322    0.5046   -0.2965 C   0  0  0

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+   -0.8592    2.4017   -0.1460 C   0  0  0

+   -3.2739    2.1540    0.1430 C   0  0  0

+   -2.7540   -2.1641    0.1385 C   0  0  0

+   -4.1046   -0.1428    0.2721 C   0  0  0

+    2.0169   -1.4620   -0.4325 C   0  0  0

+    3.0676    0.5974   -0.5848 N   0  0  0

+   -4.2795    1.3152    0.2733 C   0  0  0

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+    5.3985    1.1579    0.0248 C   0  0  0

+    3.9911   -0.3176    1.2129 O   0  0  0

+    1.3690    2.4564    0.0000 H   0  0  0

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+    0.9686   -3.4092    0.0000 H   0  0  0

+   -0.9807    3.4900    0.0000 H   0  0  0

+   -3.4514    3.2346    0.0000 H   0  0  0

+   -3.6350   -2.8146    0.0000 H   0  0  0

+   -4.9933   -0.7827    0.0000 H   0  0  0

+    3.0062   -1.9316    0.0000 H   0  0  0

+    2.8383    1.6682    0.0000 H   0  0  0

+   -5.2973    1.7195    0.0000 H   0  0  0

+    5.9371    0.2044    0.0000 H   0  0  0

+    6.3520    1.6965    0.0000 H   0  0  0

+    4.8599    2.1114    0.0000 H   0  0  0

+  1  2  2  0

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+ 16 29  1  0

+ 17 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89459-25-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 43                          1 V2000

+   -1.1600   -0.6426   -0.0017 C   0  0  0

+   -2.1682   -1.7051    0.0617 C   0  0  0

+    0.2528   -1.0365   -0.0225 C   0  0  0

+   -1.5150    0.6317   -0.0444 N   0  0  0

+   -3.5239   -1.3670    0.0836 C   0  0  0

+   -1.7472   -3.0490    0.0998 C   0  0  0

+    0.5665   -2.3864    0.0185 C   0  0  0

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+   -0.4240   -3.3578    0.0782 C   0  0  0

+    2.6099   -0.3966   -0.1046 N   0  0  0

+    1.0268    1.1617   -0.1221 O   0  0  0

+   -3.1611    2.3570   -0.0778 C   0  0  0

+   -5.2020    0.4139    0.0617 C   0  0  0

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+    6.0380    1.6886    1.0227 C   0  0  0

+    7.3714    0.2156   -0.2456 C   0  0  0

+   -4.2660   -2.1069    0.0000 H   0  0  0

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+    7.8884    1.1272    0.0000 H   0  0  0

+  1  2  1  0

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+ 21 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 22 39  1  0

+ 22 40  1  0

+ 22 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+710-25-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    0.2118    0.0889   -0.0034 C   0  0  0

+   -0.9240   -0.6397   -0.0027 O   0  0  0

+   -0.1427    1.4221   -0.0009 C   0  0  0

+    1.5319   -0.4235   -0.0008 C   0  0  0

+   -1.9818    0.1831    0.0001 C   0  0  0

+   -1.5453    1.4622    0.0013 C   0  0  0

+    2.5891    0.4261   -0.0019 C   0  0  0

+   -3.4002   -0.2408    0.0008 N   0  3  0

+    3.9087   -0.0861    0.0007 C   0  0  0

+   -4.2858    0.5955    0.0035 O   0  0  0

+   -3.6817   -1.4258   -0.0012 O   0  5  0

+    4.9592    0.7582   -0.0003 N   0  0  0

+    4.0947   -1.2895    0.0038 O   0  0  0

+    0.4866    2.2168    0.0000 H   0  0  0

+    1.6867   -1.4253    0.0000 H   0  0  0

+   -2.1232    2.2950    0.0000 H   0  0  0

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+  1  2  1  0

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+  3 14  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+ 12 18  1  0

+ 12 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+28860-95-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+    2.0956    0.4246    0.3948 C   0  0  1

+    1.0603    0.6313    1.5022 C   0  0  0

+    1.9284   -0.9503   -0.1990 C   0  0  0

+    1.9017    1.4369   -0.6519 N   0  0  0

+    3.5026    0.5596    0.9804 C   0  0  0

+   -0.3255    0.5520    0.9154 C   0  0  0

+    2.3993   -2.0248    0.4532 O   0  0  0

+    1.3704   -1.0855   -1.2622 O   0  0  0

+    2.5368    0.9218   -1.8542 N   0  0  0

+   -0.9203   -0.6797    0.7153 C   0  0  0

+   -1.0014    1.7116    0.5836 C   0  0  0

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+   -2.7811   -1.9653   -0.0217 O   0  0  0

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+    1.6436    1.4214    0.0000 H   0  0  0

+    0.5929    1.4950    0.0000 H   0  0  0

+    1.3974    2.2796    0.0000 H   0  0  0

+    3.5964   -0.4180    0.0000 H   0  0  0

+    4.4802    0.6534    0.0000 H   0  0  0

+    3.4088    1.5372    0.0000 H   0  0  0

+    2.7935   -2.9243    0.0000 H   0  0  0

+    2.3824   -0.0480    0.0000 H   0  0  0

+    3.4539    1.2730    0.0000 H   0  0  0

+   -0.3742   -1.4959    0.0000 H   0  0  0

+   -0.5348    2.5757    0.0000 H   0  0  0

+   -2.8155    2.4628    0.0000 H   0  0  0

+   -3.2091   -2.8492    0.0000 H   0  0  0

+   -5.1043    0.2912    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  6 10  2  0

+  6 11  1  0

+ 10 12  1  0

+ 11 13  2  0

+ 12 14  2  0

+ 12 15  1  0

+ 14 16  1  0

+ 13 14  1  0

+  2 17  1  0

+  2 18  1  0

+  4 19  1  0

+  5 20  1  0

+  5 21  1  0

+  5 22  1  0

+  7 23  1  0

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+  9 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 13 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+51483-39-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.0000    0.8026   -0.1162 C   0  0  0

+   -1.2492    1.3751    0.5565 C   0  0  0

+    1.2492    1.3751    0.5565 C   0  0  0

+    0.0000   -1.1555    0.0599 Br  0  0  0

+   -2.7214    0.7004   -0.2363 Cl  0  0  0

+    2.7214    0.7004   -0.2363 Cl  0  0  0

+    0.0000    2.0172    0.0000 H   0  0  0

+   -0.4980    2.3295    0.0000 H   0  0  0

+   -2.0004    2.3295    0.0000 H   0  0  0

+    2.0004    2.3295    0.0000 H   0  0  0

+    0.4980    2.3295    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+134-09-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 46                          1 V2000

+    2.7067   -0.6126   -0.0505 C   0  0  0

+    1.5979    0.1306   -0.7982 C   0  0  0

+    2.8046   -0.0776    1.3796 C   0  0  0

+    2.3841   -2.1078   -0.0146 C   0  0  0

+    0.3325   -0.0753   -0.1166 O   0  0  0

+    1.9205    1.6258   -0.8340 C   0  0  0

+    3.1272    1.4176    1.3438 C   0  0  0

+    2.2862   -2.6428   -1.4447 C   0  0  0

+    3.4930   -2.8510    0.7330 C   0  0  0

+   -0.8185   -0.0736   -0.8176 C   0  0  0

+    2.0184    2.1608    0.5960 C   0  0  0

+   -2.1022   -0.2825   -0.1261 C   0  0  0

+   -0.7974    0.1002   -2.0201 O   0  0  0

+    2.3410    3.6559    0.5602 C   0  0  0

+   -3.0888    0.7162   -0.1510 C   0  0  0

+   -2.3483   -1.4786    0.5543 C   0  0  0

+   -4.2955    0.5066    0.5054 C   0  0  0

+   -2.8598    1.9068   -0.8273 N   0  0  0

+   -3.5507   -1.6675    1.1988 C   0  0  0

+   -4.5205   -0.6771    1.1771 C   0  0  0

+    3.6497   -0.8006    0.0000 H   0  0  0

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+    2.8295    1.9393    0.0000 H   0  0  0

+    4.0342    1.0983    0.0000 H   0  0  0

+    3.5579    2.2773    0.0000 H   0  0  0

+    1.3404   -2.4697    0.0000 H   0  0  0

+    2.1131   -3.5886    0.0000 H   0  0  0

+    3.2320   -2.8159    0.0000 H   0  0  0

+    2.9577   -3.6497    0.0000 H   0  0  0

+    4.2917   -3.3863    0.0000 H   0  0  0

+    4.0283   -2.0523    0.0000 H   0  0  0

+    1.0754    2.3488    0.0000 H   0  0  0

+    3.2809    3.4531    0.0000 H   0  0  0

+    2.5438    4.5958    0.0000 H   0  0  0

+    1.4011    3.8587    0.0000 H   0  0  0

+   -1.6846   -2.1743    0.0000 H   0  0  0

+   -4.9700    1.1919    0.0000 H   0  0  0

+   -1.9513    2.2216    0.0000 H   0  0  0

+   -3.5867    2.5362    0.0000 H   0  0  0

+   -3.8532   -2.5802    0.0000 H   0  0  0

+   -5.4409   -0.9553    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 16 40  1  0

+ 17 41  1  0

+ 18 42  1  0

+ 18 43  1  0

+ 19 44  1  0

+ 20 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+79-94-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+    0.2685   -1.1640   -1.8178 C   0  0  0

+   -1.0593   -0.7662   -1.2265 C   0  0  0

+    1.3827   -0.6323   -0.9536 C   0  0  0

+    0.3598   -2.6897   -1.8862 C   0  0  0

+    0.3941   -0.5819   -3.2272 C   0  0  0

+   -1.6029    0.4703   -1.5207 C   0  0  0

+   -1.7345   -1.6411   -0.3953 C   0  0  0

+    2.6994   -0.8605   -1.3077 C   0  0  0

+    1.0862    0.0878    0.1891 C   0  0  0

+   -2.8212    0.8377   -0.9800 C   0  0  0

+   -2.9527   -1.2791    0.1481 C   0  0  0

+    3.7236   -0.3735   -0.5169 C   0  0  0

+    2.1061    0.5770    0.9834 C   0  0  0

+   -3.4983   -0.0361   -0.1413 C   0  0  0

+   -3.5636    2.5296   -1.3824 Br  0  0  0

+   -3.8755   -2.4764    1.2842 Br  0  0  0

+    3.4290    0.3449    0.6331 C   0  0  0

+    5.5244   -0.6866   -1.0018 Br  0  0  0

+    1.6996    1.5621    2.5455 Br  0  0  0

+   -4.6963    0.3225    0.3917 O   0  0  0

+    4.4340    0.8248    1.4124 O   0  0  0

+   -0.5840   -2.7462    0.0000 H   0  0  0

+    0.4163   -3.6335    0.0000 H   0  0  0

+    1.3036   -2.6332    0.0000 H   0  0  0

+    1.3183   -0.7813    0.0000 H   0  0  0

+    0.5935    0.3423    0.0000 H   0  0  0

+   -0.5301   -0.3825    0.0000 H   0  0  0

+   -0.9761    1.1782    0.0000 H   0  0  0

+   -1.4440   -2.5409    0.0000 H   0  0  0

+    2.8277   -1.7973    0.0000 H   0  0  0

+    0.2035    0.4266    0.0000 H   0  0  0

+   -5.6021    0.5936    0.0000 H   0  0  0

+    5.2872    1.2322    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

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+ 11 14  1  0

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+  6 28  1  0

+  7 29  1  0

+  8 30  1  0

+  9 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2381-40-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 38                          1 V2000

+    0.6390    0.0916    0.0036 C   0  0  0

+    0.3561   -1.2992    0.0001 C   0  0  0

+    2.0448    0.5262    0.0024 C   0  0  0

+   -0.3296    0.9942    0.0025 N   0  0  0

+   -0.9677   -1.7413    0.0010 C   0  0  0

+    1.4493   -2.2682   -0.0049 C   0  0  0

+    3.0703   -0.4420   -0.0021 C   0  0  0

+    2.3740    1.8834    0.0052 C   0  0  0

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+   -1.9813   -0.7773    0.0054 C   0  0  0

+   -1.2951   -3.2123   -0.0031 C   0  0  0

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+    4.4082   -0.0251   -0.0033 C   0  0  0

+    3.6973    2.2622    0.0035 C   0  0  0

+   -2.6405    1.6031   -0.0035 C   0  0  0

+   -3.3433   -1.1302    0.0070 C   0  0  0

+    4.7058    1.3068   -0.0001 C   0  0  0

+   -3.9381    1.1982   -0.0083 C   0  0  0

+   -4.2869   -0.1511    0.0118 C   0  0  0

+   -5.0298    2.2372   -0.0101 C   0  0  0

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+   -1.5230   -4.2364    0.0000 H   0  0  0

+   -0.2710   -3.4402    0.0000 H   0  0  0

+    3.5030   -2.5768    0.0000 H   0  0  0

+    5.1799   -0.7358    0.0000 H   0  0  0

+    3.9465    3.2813    0.0000 H   0  0  0

+   -2.4066    2.6258    0.0000 H   0  0  0

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+   -5.7531    1.4773    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 30  1  0

+ 17 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+87-10-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    1.1937   -0.2719    0.2268 C   0  0  0

+   -0.2650   -0.4364    0.3725 C   0  0  0

+    1.7549    1.0105    0.1593 C   0  0  0

+    2.0239   -1.3936    0.1612 C   0  0  0

+   -1.0739   -0.2456   -0.6885 N   0  0  0

+   -0.7375   -0.7442    1.4498 O   0  0  0

+    3.1281    1.1539    0.0223 C   0  0  0

+    0.9588    2.1071    0.2273 O   0  0  0

+    3.3868   -1.2333    0.0250 C   0  0  0

+   -2.4608   -0.1999   -0.5113 C   0  0  0

+    3.9374    0.0363   -0.0477 C   0  0  0

+    3.8928    2.8809   -0.0695 Br  0  0  0

+    4.5091   -2.7527   -0.0631 Br  0  0  0

+   -3.2098   -1.3670   -0.5815 C   0  0  0

+   -3.0905    1.0123   -0.2592 C   0  0  0

+   -4.5790   -1.3190   -0.4057 C   0  0  0

+   -4.4595    1.0544   -0.0843 C   0  0  0

+   -5.2042   -0.1096   -0.1600 C   0  0  0

+   -7.0788   -0.0479    0.0801 Br  0  0  0

+    1.6126   -2.3444    0.0000 H   0  0  0

+   -0.9373    0.7813    0.0000 H   0  0  0

+    0.3502    2.9454    0.0000 H   0  0  0

+    4.9672    0.1488    0.0000 H   0  0  0

+   -2.7290   -2.2846    0.0000 H   0  0  0

+   -2.5392    1.8893    0.0000 H   0  0  0

+   -5.1331   -2.1943    0.0000 H   0  0  0

+   -4.9429    1.9707    0.0000 H   0  0  0

+  1  2  1  0

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+  8 22  1  0

+ 11 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+603-35-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+    0.0001   -0.0009    0.0047 P   0  0  0

+   -1.6136   -0.9456   -0.0124 C   0  0  0

+    1.6249   -0.9262    0.0332 C   0  0  0

+   -0.0108    1.8690   -0.0146 C   0  0  0

+   -2.2889   -1.1966    1.1796 C   0  0  0

+   -2.1473   -1.3956   -1.2180 C   0  0  0

+    2.1955   -1.3732   -1.1561 C   0  0  0

+    2.2716   -1.1657    1.2437 C   0  0  0

+    1.1557    2.5715   -0.3067 C   0  0  0

+   -1.1872    2.5639    0.2575 C   0  0  0

+   -3.4797   -1.8944    1.1616 C   0  0  0

+   -3.3383   -2.0923   -1.2251 C   0  0  0

+    3.3948   -2.0557   -1.1296 C   0  0  0

+    3.4703   -1.8490    1.2594 C   0  0  0

+    1.1423    3.9516   -0.3201 C   0  0  0

+   -1.1901    3.9436    0.2415 C   0  0  0

+   -4.0025   -2.3441   -0.0376 C   0  0  0

+    4.0301   -2.2960    0.0755 C   0  0  0

+   -0.0272    4.6370   -0.0441 C   0  0  0

+   -2.7266   -0.2739    0.0000 H   0  0  0

+   -1.5581   -2.2298    0.0000 H   0  0  0

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+    2.7033   -0.2401    0.0000 H   0  0  0

+    2.0473    2.0734    0.0000 H   0  0  0

+   -2.0736    2.0567    0.0000 H   0  0  0

+   -4.0733   -1.0633    0.0000 H   0  0  0

+   -2.8979   -3.0137    0.0000 H   0  0  0

+    2.9603   -2.9799    0.0000 H   0  0  0

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+   -4.8804   -2.8660    0.0000 H   0  0  0

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+  1  2  1  0

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+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+31688-71-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+   -0.2784    0.0014   -0.4326 C   0  0  0

+    0.4014   -1.2042   -0.2680 C   0  0  0

+    0.4052    1.2045   -0.2676 C   0  0  0

+   -1.7417    0.0039   -0.7928 C   0  0  0

+    1.8267   -1.2065    0.0767 C   0  0  0

+   -0.2597   -2.4412   -0.4271 C   0  0  0

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+   -0.2519    2.4438   -0.4262 C   0  0  0

+   -2.5389    0.0017    0.4207 O   0  0  0

+    2.5104   -0.0032    0.2417 C   0  0  0

+    2.4840   -2.4455    0.2364 C   0  0  0

+    0.4322   -3.5969   -0.2590 C   0  0  0

+    2.4920    2.4390    0.2372 C   0  0  0

+    0.4438    3.5971   -0.2578 C   0  0  0

+   -3.8789    0.0033    0.3435 C   0  0  0

+    3.9751   -0.0055    0.5964 C   0  0  0

+    1.7885   -3.5990    0.0689 C   0  0  0

+    1.8001    3.5948    0.0701 C   0  0  0

+   -4.7063    0.0010    1.6030 C   0  0  0

+   -4.4218    0.0066   -0.7360 O   0  0  0

+   -1.2226    0.9026    0.0000 H   0  0  0

+   -2.2617    0.9020    0.0000 H   0  0  0

+   -1.2972   -2.4664    0.0000 H   0  0  0

+   -1.2893    2.4725    0.0000 H   0  0  0

+    3.5214   -2.4739    0.0000 H   0  0  0

+   -0.0803   -4.4994    0.0000 H   0  0  0

+    3.5295    2.4641    0.0000 H   0  0  0

+   -0.0657    4.5012    0.0000 H   0  0  0

+    3.9735   -1.0433    0.0000 H   0  0  0

+    5.0129   -0.0071    0.0000 H   0  0  0

+    3.9767    1.0323    0.0000 H   0  0  0

+    2.2981   -4.5030    0.0000 H   0  0  0

+    2.3126    4.4972    0.0000 H   0  0  0

+   -4.7092    1.0388    0.0000 H   0  0  0

+   -5.7441   -0.0019    0.0000 H   0  0  0

+   -4.7034   -1.0368    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

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+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+ 19 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2461-15-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 35                          1 V2000

+    3.7127    0.0330   -0.1211 C   0  0  0

+    4.8789   -0.7880    0.4328 C   0  0  0

+    4.3149   -1.0336   -0.8571 O   0  0  0

+    2.4039   -0.4541    0.5040 C   0  0  0

+    1.3146    0.3127   -0.0133 O   0  0  0

+    0.1273   -0.1871    0.6051 C   0  0  0

+   -1.0832    0.5954    0.0919 C   0  0  0

+   -2.3545    0.0603    0.7540 C   0  0  0

+   -0.9150    2.0772    0.4341 C   0  0  0

+   -3.2955   -0.4904   -0.3194 C   0  0  0

+   -0.9978    2.9090   -0.8473 C   0  0  0

+   -4.5178   -1.1223    0.3494 C   0  0  0

+   -5.4588   -1.6729   -0.7240 C   0  0  0

+    3.8408    1.0238    0.0000 H   0  0  0

+    5.4372   -1.6166    0.0000 H   0  0  0

+    5.5926   -0.0888    0.0000 H   0  0  0

+    1.6777   -1.1403    0.0000 H   0  0  0

+    2.9318   -1.3023    0.0000 H   0  0  0

+   -0.5706   -0.9020    0.0000 H   0  0  0

+    0.6897   -1.0128    0.0000 H   0  0  0

+   -1.1707   -0.3999    0.0000 H   0  0  0

+   -2.2732    1.0561    0.0000 H   0  0  0

+   -3.2002    0.5922    0.0000 H   0  0  0

+   -0.0716    1.5415    0.0000 H   0  0  0

+   -0.0643    2.6012    0.0000 H   0  0  0

+   -3.3245   -1.4891    0.0000 H   0  0  0

+   -2.4361   -0.9999    0.0000 H   0  0  0

+   -0.0036    3.0080    0.0000 H   0  0  0

+   -1.0968    3.9032    0.0000 H   0  0  0

+   -1.9920    2.8100    0.0000 H   0  0  0

+   -4.4888   -0.1236    0.0000 H   0  0  0

+   -5.3772   -0.6127    0.0000 H   0  0  0

+   -5.9634   -0.8106    0.0000 H   0  0  0

+   -6.3211   -2.1775    0.0000 H   0  0  0

+   -4.9542   -2.5352    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

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+ 12 31  1  0

+ 12 32  1  0

+ 13 33  1  0

+ 13 34  1  0

+ 13 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88741-68-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+   -0.7190    0.8633   -0.0191 C   0  0  0

+   -0.9799   -0.5234   -0.0935 C   0  0  0

+    0.5974    1.3645    0.0271 C   0  0  0

+   -1.8018    1.7751    0.0041 C   0  0  0

+   -2.3009   -0.9704   -0.1375 C   0  0  0

+    0.1390   -1.4749   -0.1241 C   0  0  0

+    1.7413    0.4314   -0.0024 C   0  0  0

+    0.8003    2.6718    0.0964 N   0  0  0

+   -3.1224    1.2933   -0.0464 C   0  0  0

+   -1.5100    3.1473    0.0782 C   0  0  0

+   -3.3603   -0.0487   -0.1085 C   0  0  0

+   -2.5625   -2.2974   -0.2089 O   0  0  0

+    1.5172   -0.9573   -0.0763 C   0  0  0

+   -0.0697   -2.6732   -0.1875 O   0  0  0

+    3.0452    0.9163    0.0420 C   0  0  0

+   -0.1913    3.5431    0.1246 C   0  0  0

+   -4.6415   -0.5000   -0.1531 O   0  0  0

+   -2.8326   -2.7374    1.1236 C   0  0  0

+    2.6034   -1.8355   -0.1039 C   0  0  0

+    4.1115    0.0313    0.0132 C   0  0  0

+   -5.4868    0.6514   -0.1088 C   0  0  0

+    3.8869   -1.3408   -0.0587 C   0  0  0

+    5.3827    0.5053    0.0560 O   0  0  0

+    6.2488   -0.6305    0.0116 C   0  0  0

+   -3.9236    1.9657    0.0000 H   0  0  0

+   -2.2793    3.8559    0.0000 H   0  0  0

+    3.2205    1.9474    0.0000 H   0  0  0

+    0.0315    4.5650    0.0000 H   0  0  0

+   -3.7240   -2.1902    0.0000 H   0  0  0

+   -3.3798   -3.6288    0.0000 H   0  0  0

+   -1.9412   -3.2846    0.0000 H   0  0  0

+    2.4409   -2.8687    0.0000 H   0  0  0

+   -4.6437    1.2704    0.0000 H   0  0  0

+   -6.1058    1.4945    0.0000 H   0  0  0

+   -6.3299    0.0324    0.0000 H   0  0  0

+    4.6985   -2.0006    0.0000 H   0  0  0

+    5.4171   -1.2647    0.0000 H   0  0  0

+    6.8830   -1.4622    0.0000 H   0  0  0

+    7.0805    0.0037    0.0000 H   0  0  0

+  1  2  1  0

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+  2  5  2  0

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+  7 13  2  0

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+ 21 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 24 37  1  0

+ 24 38  1  0

+ 24 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+43210-67-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+   -0.7233   -0.5970   -0.2238 C   0  0  0

+   -0.8199   -1.6359    0.7165 C   0  0  0

+    0.4898   -0.3712   -0.8789 C   0  0  0

+   -1.9429   -0.0016   -0.2883 N   0  0  0

+   -2.1243   -1.6094    1.1859 N   0  0  0

+    0.2836   -2.4306    0.9907 C   0  0  0

+    1.5816   -1.1719   -0.5952 C   0  0  0

+   -2.7672   -0.5962    0.5361 C   0  0  0

+    1.4764   -2.2003    0.3394 C   0  0  0

+    3.1130   -0.8903   -1.4199 S   0  0  0

+   -4.0933   -0.2460    0.7248 N   0  0  0

+    3.8116    0.3312   -0.3595 C   0  0  0

+   -4.6538    0.7091   -0.0433 C   0  0  0

+    4.9730    0.9968   -0.7337 C   0  0  0

+    3.1995    0.6355    0.8503 C   0  0  0

+   -5.9689    0.9755    0.0665 O   0  0  0

+   -3.9724    1.3297   -0.8349 O   0  0  0

+    5.5173    1.9536    0.0995 C   0  0  0

+    3.7496    1.5938    1.6788 C   0  0  0

+   -6.5728    2.0045   -0.7610 C   0  0  0

+    4.9082    2.2502    1.3056 C   0  0  0

+    0.6925    0.5171    0.0000 H   0  0  0

+   -2.5713   -2.4033    0.0000 H   0  0  0

+    0.0877   -3.3204    0.0000 H   0  0  0

+    2.1486   -2.8153    0.0000 H   0  0  0

+   -4.6441   -0.9718    0.0000 H   0  0  0

+    5.6183    0.3536    0.0000 H   0  0  0

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+    3.1072    2.2399    0.0000 H   0  0  0

+   -5.7870    2.4657    0.0000 H   0  0  0

+   -7.0340    2.7903    0.0000 H   0  0  0

+   -7.3586    1.5433    0.0000 H   0  0  0

+    4.8798    3.1609    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 18 29  1  0

+ 19 30  1  0

+ 20 31  1  0

+ 20 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+19686-73-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    1.7013    0.0786   -0.3410 C   0  0  0

+    0.5830    0.8572    0.3549 C   0  0  0

+    3.0466    0.7451   -0.0460 C   0  0  0

+    1.7191   -1.2654    0.1441 O   0  0  0

+   -1.1456    0.0007   -0.0240 Br  0  0  0

+    0.7526   -0.4249    0.0000 H   0  0  0

+    1.3350    1.6239    0.0000 H   0  0  0

+   -0.0476    1.7266    0.0000 H   0  0  0

+    3.5234   -0.2173    0.0000 H   0  0  0

+    4.0090    1.2219    0.0000 H   0  0  0

+    2.5698    1.7075    0.0000 H   0  0  0

+    1.7333   -2.3393    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2213-00-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 42                          1 V2000

+   -0.6841    0.5354    0.6457 C   0  0  2

+   -1.0640   -0.8813    0.2693 C   0  0  2

+    0.7779    0.8648    0.7424 C   0  0  1

+   -1.2054   -0.4134    1.7224 C   0  0  0

+   -1.5953    1.6583    0.2217 C   0  0  0

+    0.0763   -1.8333    0.0852 C   0  0  0

+   -2.3098   -1.1342   -0.5400 C   0  0  0

+    1.6581   -0.2965    1.2212 C   0  0  1

+    1.3777    1.2360   -0.6293 C   0  0  0

+   -1.9906    1.7553   -1.0574 O   0  0  0

+   -1.9700    2.4714    1.0332 O   0  0  0

+    1.2992   -1.5689    0.5077 C   0  0  0

+   -0.1739   -3.1070   -0.5888 C   0  0  0

+   -3.1685   -1.8682   -0.1132 O   0  0  0

+    3.0816    0.1071    0.7630 C   0  0  0

+    2.9000    1.0738   -0.4215 C   0  0  0

+   -2.8685    2.8373   -1.4659 C   0  0  0

+    0.7083   -3.9364   -0.6654 O   0  0  0

+    3.5411    0.4865   -1.6804 C   0  0  0

+    3.5317    2.4285   -0.0953 C   0  0  0

+    0.4135    1.7567    0.0000 H   0  0  0

+   -1.9033    0.2509    0.0000 H   0  0  0

+   -2.0259   -0.9185    0.0000 H   0  0  0

+   -2.7321   -0.2682    0.0000 H   0  0  0

+    0.7114   -0.4755    0.0000 H   0  0  0

+    1.7614    2.1198    0.0000 H   0  0  0

+    0.6490    1.8663    0.0000 H   0  0  0

+    1.9590   -2.2710    0.0000 H   0  0  0

+   -1.0911   -3.4020    0.0000 H   0  0  0

+    3.3163   -0.8273    0.0000 H   0  0  0

+    4.0227    0.3135    0.0000 H   0  0  0

+   -2.1203    3.4443    0.0000 H   0  0  0

+   -3.4755    3.5855    0.0000 H   0  0  0

+   -3.6167    2.2303    0.0000 H   0  0  0

+    2.8903   -0.2239    0.0000 H   0  0  0

+    4.2515   -0.1643    0.0000 H   0  0  0

+    4.1919    1.1969    0.0000 H   0  0  0

+    4.4049    2.0213    0.0000 H   0  0  0

+    3.9389    3.3017    0.0000 H   0  0  0

+    2.6585    2.8357    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+  4 22  1  0

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+ 19 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+ 20 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+144280-50-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.7377    0.4102   -0.0026 C   0  0  0

+   -0.7377    0.4102   -0.0011 C   0  0  0

+    1.1171    1.7596   -0.0007 C   0  0  0

+    1.7047   -0.5895   -0.0002 C   0  0  0

+   -1.1171    1.7596    0.0016 C   0  0  0

+   -1.7047   -0.5895   -0.0018 C   0  0  0

+    0.0000    2.5197    0.0017 O   0  0  0

+    2.4687    2.0836   -0.0015 C   0  0  0

+    3.0410   -0.2487   -0.0018 C   0  0  0

+   -2.4687    2.0836    0.0031 C   0  0  0

+   -3.0410   -0.2487    0.0001 C   0  0  0

+    3.4191    1.0846   -0.0042 C   0  0  0

+    4.0736   -1.3092    0.0012 N   0  3  0

+   -3.4191    1.0846    0.0020 C   0  0  0

+   -4.0736   -1.3092   -0.0006 N   0  3  0

+    5.2542   -1.0097   -0.0002 O   0  0  0

+    3.7427   -2.4814    0.0050 O   0  5  0

+   -5.2542   -1.0097    0.0011 O   0  0  0

+   -3.7427   -2.4814   -0.0030 O   0  5  0

+    1.4213   -1.5895    0.0000 H   0  0  0

+   -1.4213   -1.5895    0.0000 H   0  0  0

+    2.7635    3.0803    0.0000 H   0  0  0

+   -2.7635    3.0803    0.0000 H   0  0  0

+    4.4282    1.3338    0.0000 H   0  0  0

+   -4.4282    1.3338    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  4  9  2  0

+  5 10  1  0

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+  5  7  1  0

+  9 12  1  0

+ 11 14  1  0

+  4 20  1  0

+  6 21  1  0

+  8 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+86-30-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -0.0693   -0.8112   -0.0018 N   0  0  0

+   -1.2968   -0.1417    0.0019 C   0  0  0

+    1.1242   -0.0829   -0.0172 C   0  0  0

+   -0.0379   -2.1007    0.0145 N   0  0  0

+   -2.4799   -0.8555   -0.1460 C   0  0  0

+   -1.3369    1.2380    0.1591 C   0  0  0

+    1.6858    0.3076   -1.2263 C   0  0  0

+    1.7482    0.2568    1.1770 C   0  0  0

+    1.0286   -2.6828    0.1000 O   0  0  0

+   -3.6902   -0.1913   -0.1415 C   0  0  0

+   -2.5512    1.8960    0.1627 C   0  0  0

+    2.8649    1.0268   -1.2379 C   0  0  0

+    2.9267    0.9759    1.1580 C   0  0  0

+   -3.7261    1.1831    0.0100 C   0  0  0

+    3.4861    1.3582   -0.0479 C   0  0  0

+   -2.4587   -1.8885    0.0000 H   0  0  0

+   -0.4570    1.7795    0.0000 H   0  0  0

+    1.1216    1.1731    0.0000 H   0  0  0

+    2.2644   -0.6382    0.0000 H   0  0  0

+   -4.5724   -0.7291    0.0000 H   0  0  0

+   -2.5764    2.9289    0.0000 H   0  0  0

+    2.3525    1.9240    0.0000 H   0  0  0

+    3.4874    0.1081    0.0000 H   0  0  0

+   -4.6330    1.6781    0.0000 H   0  0  0

+    4.3697    1.8936    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

+  7 12  1  0

+  8 13  2  0

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+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

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+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2164-08-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 37                          1 V2000

+   -0.2182   -0.4608   -0.0113 N   0  0  0

+   -1.6829   -0.4704    0.0140 C   0  0  0

+    0.4457    0.7112   -0.0497 C   0  0  0

+    0.4612   -1.6225    0.0094 C   0  0  0

+   -2.1764    0.2765    1.2547 C   0  0  0

+   -2.2192    0.2180   -1.2427 C   0  0  0

+    1.8631    0.7109   -0.0738 C   0  0  0

+   -0.1676    1.7632   -0.0640 O   0  0  0

+    1.8051   -1.6369   -0.0132 N   0  0  0

+   -0.1491   -2.6734    0.0496 O   0  0  0

+   -3.7062    0.2665    1.2812 C   0  0  0

+   -3.7490    0.2080   -1.2162 C   0  0  0

+    2.5196   -0.4671   -0.0581 C   0  0  0

+    2.8453    1.8605   -0.1162 C   0  0  0

+   -4.2425    0.9550    0.0245 C   0  0  0

+    4.0147   -0.2338   -0.0888 C   0  0  0

+    4.1973    1.2471    0.3094 C   0  0  0

+   -2.1239   -1.3806    0.0000 H   0  0  0

+   -1.2415    0.6624    0.0000 H   0  0  0

+   -2.3763    1.2680    0.0000 H   0  0  0

+   -1.3056    0.6519    0.0000 H   0  0  0

+   -2.4448    1.2039    0.0000 H   0  0  0

+    2.2952   -2.5217    0.0000 H   0  0  0

+   -4.6198   -0.1674    0.0000 H   0  0  0

+   -3.4806   -0.7195    0.0000 H   0  0  0

+   -4.6840   -0.1778    0.0000 H   0  0  0

+   -3.5491   -0.7835    0.0000 H   0  0  0

+    3.3475    2.7384    0.0000 H   0  0  0

+    2.0182    2.4427    0.0000 H   0  0  0

+   -3.8380    1.8820    0.0000 H   0  0  0

+   -5.2502    0.8679    0.0000 H   0  0  0

+    4.0777   -1.2433    0.0000 H   0  0  0

+    5.0257   -0.2643    0.0000 H   0  0  0

+    5.1835    1.0227    0.0000 H   0  0  0

+    4.5201    2.2056    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  6 12  1  0

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+  9 13  1  0

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+  2 18  1  0

+  5 19  1  0

+  5 20  1  0

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+  6 22  1  0

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+ 14 28  1  0

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+ 15 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109875-45-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 46                          1 V2000

+    2.3132   -0.7919    0.0148 N   0  0  0

+    0.9934   -1.1686    0.0282 C   0  0  0

+    2.8226    0.5797   -0.0587 C   0  0  2

+    3.0628   -1.9281    0.0884 C   0  0  0

+    0.9921   -2.5723    0.1073 C   0  0  0

+   -0.1650   -0.5217   -0.0144 N   0  0  0

+    4.0995    0.5835   -0.7334 O   0  0  0

+    3.1276    1.0927    1.3662 C   0  0  0

+    2.2858   -2.9708    0.1457 N   0  0  0

+   -0.2471   -3.2375    0.1374 C   0  0  0

+   -1.3097   -1.1867    0.0169 C   0  0  0

+    4.7523    1.7988   -0.3059 C   0  0  1

+    4.4263    1.9132    1.1998 C   0  0  1

+   -1.3577   -2.5127    0.0901 N   0  0  0

+   -0.3067   -4.6180    0.2144 N   0  0  0

+   -2.5814   -0.4258   -0.0323 C   0  0  0

+    6.2645    1.6577   -0.4910 C   0  0  0

+    4.1717    3.2801    1.5295 O   0  0  0

+   -3.8016   -1.0995   -0.0008 C   0  0  0

+   -2.5616    0.9659   -0.1043 C   0  0  0

+    6.5586    1.4621   -1.8756 O   0  0  0

+   -4.9818   -0.3862   -0.0469 C   0  0  0

+   -3.7485    1.6689   -0.1499 C   0  0  0

+   -4.9560    0.9949   -0.1242 C   0  0  0

+   -6.2255    1.7545   -0.1733 N   0  3  0

+   -6.2054    2.9704   -0.2413 O   0  0  0

+   -7.2902    1.1636   -0.1457 O   0  5  0

+    1.8894    1.0259    0.0000 H   0  0  0

+    4.0968   -1.9577    0.0000 H   0  0  0

+    2.9253    2.1072    0.0000 H   0  0  0

+    2.1080    1.2675    0.0000 H   0  0  0

+    4.9733    2.8094    0.0000 H   0  0  0

+    4.5429    0.8854    0.0000 H   0  0  0

+   -1.2240   -5.0961    0.0000 H   0  0  0

+    0.5660   -5.1734    0.0000 H   0  0  0

+    7.1034    2.2629    0.0000 H   0  0  0

+    5.9926    2.6558    0.0000 H   0  0  0

+    3.9823    4.2970    0.0000 H   0  0  0

+   -3.8219   -2.1337    0.0000 H   0  0  0

+   -1.6593    1.4717    0.0000 H   0  0  0

+    7.4199    0.8892    0.0000 H   0  0  0

+   -5.8875   -0.8860    0.0000 H   0  0  0

+   -3.7352    2.7032    0.0000 H   0  0  0

+  1  2  1  0

+  3  1  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

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+ 16 20  2  0

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+ 19 22  2  0

+ 20 23  1  0

+ 22 24  1  0

+ 24 25  1  0

+ 25 26  2  0

+ 25 27  1  0

+  5  9  1  0

+ 11 14  1  0

+ 12 13  1  0

+ 23 24  2  0

+  3 28  1  0

+  4 29  1  0

+  8 30  1  0

+  8 31  1  0

+ 12 32  1  0

+ 13 33  1  0

+ 15 34  1  0

+ 15 35  1  0

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+ 18 38  1  0

+ 19 39  1  0

+ 20 40  1  0

+ 21 41  1  0

+ 22 42  1  0

+ 23 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+87-29-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+   -2.8196   -0.0347   -0.2507 C   0  0  0

+   -3.7587   -0.1128    0.7901 C   0  0  0

+   -1.9083    1.1189   -0.3417 C   0  0  0

+   -2.7512   -1.0615   -1.1969 C   0  0  0

+   -4.6128   -1.2065    0.8644 C   0  0  0

+   -3.8334    0.8968    1.7401 N   0  0  0

+   -0.5760    0.9332   -0.2595 O   0  0  0

+   -2.3577    2.2380   -0.4908 O   0  0  0

+   -3.6025   -2.1401   -1.1028 C   0  0  0

+   -4.5363   -2.2086   -0.0805 C   0  0  0

+    0.3224    2.0703   -0.3491 C   0  0  0

+    1.7476    1.5952   -0.2295 C   0  0  0

+    2.0048    0.3046   -0.0694 C   0  0  0

+    3.4026   -0.1614    0.0480 C   0  0  0

+    3.6766   -1.5189    0.2165 C   0  0  0

+    4.4541    0.7540   -0.0151 C   0  0  0

+    4.9838   -1.9476    0.3249 C   0  0  0

+    5.7564    0.3126    0.0947 C   0  0  0

+    6.0213   -1.0345    0.2669 C   0  0  0

+   -1.7666   -1.3670    0.0000 H   0  0  0

+   -5.5997   -0.9083    0.0000 H   0  0  0

+   -2.9811    1.4767    0.0000 H   0  0  0

+   -4.7618    1.3450    0.0000 H   0  0  0

+   -3.1192   -3.0507    0.0000 H   0  0  0

+   -5.2088   -2.9900    0.0000 H   0  0  0

+    0.7591    3.0042    0.0000 H   0  0  0

+   -0.5549    2.6118    0.0000 H   0  0  0

+    2.5207    2.2772    0.0000 H   0  0  0

+    1.2317   -0.3774    0.0000 H   0  0  0

+    2.9060   -2.2037    0.0000 H   0  0  0

+    4.2546    1.7654    0.0000 H   0  0  0

+    5.1910   -2.9575    0.0000 H   0  0  0

+    6.5321    0.9917    0.0000 H   0  0  0

+    6.9974   -1.3661    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 13 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+113163-24-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 29                          1 V2000

+   -0.5133   -0.1393    0.0221 C   0  0  0

+   -1.3755   -1.3615   -0.0019 C   0  0  0

+    0.8897   -0.2924   -0.0154 C   0  0  0

+   -1.0372    1.1132    0.0843 C   0  0  0

+   -2.7919   -1.1546   -0.4700 C   0  0  0

+   -2.4594   -1.2131    0.9181 O   0  0  0

+    1.7173    0.8543    0.0269 C   0  0  0

+    1.4396   -1.5090   -0.0898 N   0  0  0

+   -2.5368    1.2798    0.0935 C   0  0  0

+   -0.2210    2.2424    0.1326 C   0  0  0

+   -3.1371    0.2617   -0.8745 C   0  0  0

+    1.1348    2.1297    0.1058 C   0  0  0

+    3.1153    0.6899   -0.0109 C   0  0  0

+    2.7405   -1.6666   -0.1248 C   0  0  0

+    3.6121   -0.5802   -0.0861 C   0  0  0

+   -0.9589   -2.3196    0.0000 H   0  0  0

+   -3.5063   -1.9170    0.0000 H   0  0  0

+   -2.2769    2.2918    0.0000 H   0  0  0

+   -3.5023    1.6790    0.0000 H   0  0  0

+   -0.6575    3.1916    0.0000 H   0  0  0

+   -3.8657    1.0105    0.0000 H   0  0  0

+   -4.0513   -0.2441    0.0000 H   0  0  0

+    1.7356    2.9845    0.0000 H   0  0  0

+    3.7538    1.5169    0.0000 H   0  0  0

+    3.1349   -2.6341    0.0000 H   0  0  0

+    4.6449   -0.7380    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+ 14 15  1  0

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+ 11 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+81593-13-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 46                          1 V2000

+    0.2098    0.9332    0.5495 C   0  0  0

+    0.0758   -0.5728    0.8216 C   0  0  0

+   -0.3584    0.0196   -0.4507 N   0  0  0

+    1.5414    1.4476    0.0567 C   0  0  0

+    1.2837   -1.4461    0.5786 C   0  0  0

+   -2.0309    0.1845   -0.3616 P   0  0  0

+    2.6011    0.5691   -0.1386 C   0  0  0

+    1.6987    2.7953   -0.1978 C   0  0  0

+    2.4713   -0.8853    0.1226 C   0  0  0

+    1.1999   -2.8042    0.8120 C   0  0  0

+   -2.7329   -1.0363   -1.1419 O   0  0  0

+   -2.4901    0.1701    1.1815 O   0  0  0

+   -2.4342    1.4651   -0.9844 O   0  0  0

+    3.8251    1.0660   -0.5951 C   0  0  0

+    2.9130    3.2794   -0.6493 C   0  0  0

+    3.5771   -1.7114   -0.0961 C   0  0  0

+    2.2986   -3.6152    0.5932 C   0  0  0

+   -4.1424   -0.8094   -1.0810 C   0  0  0

+   -2.8879    1.5036    1.5065 C   0  0  0

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+    3.4847   -3.0666    0.1393 C   0  0  0

+   -4.8728   -1.9402   -1.8082 C   0  0  0

+   -3.3944    1.5473    2.9496 C   0  0  0

+   -0.4404    1.7186    0.0000 H   0  0  0

+   -0.6428   -1.2961    0.0000 H   0  0  0

+    0.8893    3.4155    0.0000 H   0  0  0

+    0.2759   -3.2354    0.0000 H   0  0  0

+    4.6384    0.4510    0.0000 H   0  0  0

+    3.0682    4.2872    0.0000 H   0  0  0

+    4.5037   -1.2858    0.0000 H   0  0  0

+    2.1955   -4.6296    0.0000 H   0  0  0

+   -3.8434    0.1654    0.0000 H   0  0  0

+   -5.0668   -0.3792    0.0000 H   0  0  0

+   -1.8820    1.6707    0.0000 H   0  0  0

+   -2.9279    2.5225    0.0000 H   0  0  0

+    4.9173    2.7991    0.0000 H   0  0  0

+    4.3246   -3.6447    0.0000 H   0  0  0

+   -5.7293   -1.3870    0.0000 H   0  0  0

+   -5.4260   -2.7967    0.0000 H   0  0  0

+   -4.0163   -2.4934    0.0000 H   0  0  0

+   -3.3068    2.5632    0.0000 H   0  0  0

+   -4.4103    1.6349    0.0000 H   0  0  0

+   -3.4820    0.5314    0.0000 H   0  0  0

+  1  2  1  0

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+  2  3  1  0

+  7  9  1  0

+ 15 20  1  0

+ 17 21  1  0

+  1 24  1  0

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+ 22 38  1  0

+ 22 39  1  0

+ 22 40  1  0

+ 23 41  1  0

+ 23 42  1  0

+ 23 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+15980-15-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    1.0565   -1.1562    0.3308 C   0  0  0

+   -0.3058   -1.3825   -0.3327 C   0  0  0

+    1.6798   -0.0003   -0.2186 O   0  0  0

+   -1.4012    0.0003    0.1105 S   0  0  0

+    1.0570    1.1558    0.3308 C   0  0  0

+   -0.3053    1.3826   -0.3327 C   0  0  0

+    0.9995   -2.1904    0.0000 H   0  0  0

+    2.0534   -1.4373    0.0000 H   0  0  0

+   -1.2140   -1.8804    0.0000 H   0  0  0

+    0.0328   -2.3613    0.0000 H   0  0  0

+    2.0540    1.4365    0.0000 H   0  0  0

+    1.0003    2.1900    0.0000 H   0  0  0

+    0.0337    2.3613    0.0000 H   0  0  0

+   -1.2133    1.8809    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  6  1  0

+  1  7  1  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+101-59-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    0.4296   -1.2383   -0.0022 C   0  0  0

+   -1.1119   -2.0916   -0.0131 S   0  0  0

+    0.9973   -0.8406    1.2027 C   0  0  0

+    1.0836   -0.9663   -1.1977 C   0  0  0

+   -2.2200   -0.7216   -0.0150 C   0  0  0

+    2.2052   -0.1722    1.2073 C   0  0  0

+    2.2916   -0.2973   -1.1853 C   0  0  0

+   -3.5815   -0.9292    0.1657 C   0  0  0

+   -1.7313    0.5670   -0.1914 C   0  0  0

+    2.8506    0.1019    0.0149 C   0  0  0

+   -4.4496    0.1446    0.1646 C   0  0  0

+   -2.5995    1.6402   -0.1924 C   0  0  0

+    4.1457    0.8189    0.0241 N   0  3  0

+   -3.9616    1.4319   -0.0170 C   0  0  0

+    4.7152    1.0610   -1.0250 O   0  0  0

+    4.6418    1.1667    1.0807 O   0  5  0

+   -4.8418    2.5202   -0.0185 N   0  0  0

+    0.4498    0.0360    0.0000 H   0  0  0

+    1.5331   -1.8970    0.0000 H   0  0  0

+    1.7524    0.7569    0.0000 H   0  0  0

+    2.8432   -1.1713    0.0000 H   0  0  0

+   -3.9551   -1.8929    0.0000 H   0  0  0

+   -0.7108    0.7305    0.0000 H   0  0  0

+   -5.4701   -0.0188    0.0000 H   0  0  0

+   -2.2263    2.6040    0.0000 H   0  0  0

+   -4.4708    3.4849    0.0000 H   0  0  0

+   -5.8627    2.3591    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  6 10  1  0

+  8 11  1  0

+  9 12  2  0

+ 10 13  1  0

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+ 13 15  2  0

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+ 14 17  1  0

+  7 10  2  0

+ 12 14  1  0

+  3 18  1  0

+  4 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 17 26  1  0

+ 17 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106636-48-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.6649    0.3837    0.0469 C   0  0  0

+   -1.4654   -0.6979   -0.0766 C   0  0  0

+    0.8184    0.3765    0.0446 C   0  0  0

+   -1.4567    1.4768    0.1674 N   0  0  0

+   -2.7857   -0.2518   -0.0239 N   0  0  0

+   -1.0208   -2.1037   -0.2390 N   0  3  0

+    1.5219    1.3824   -0.6162 C   0  0  0

+    1.5140   -0.6326    0.7078 C   0  0  0

+   -2.7069    1.0966    0.1214 C   0  0  0

+   -4.1070   -0.8726   -0.0939 C   0  0  0

+   -0.8397   -2.5602   -1.3536 O   0  0  0

+   -0.8369   -2.8016    0.7421 O   0  5  0

+    2.9017    1.3709   -0.6147 C   0  0  0

+    2.8943   -0.6340    0.7027 C   0  0  0

+   -4.3759    1.7059    0.1852 S   0  0  0

+   -5.2756    0.1188    0.0212 C   0  0  0

+    3.5870    0.3636    0.0410 C   0  0  0

+    5.0677    0.3567    0.0391 N   0  3  0

+    5.6733   -0.5290    0.6155 O   0  0  0

+    5.6800    1.2367   -0.5390 O   0  5  0

+    1.0578    2.2825    0.0000 H   0  0  0

+    1.0427   -1.5289    0.0000 H   0  0  0

+   -4.8653   -1.5438    0.0000 H   0  0  0

+   -3.5504   -1.7186    0.0000 H   0  0  0

+    3.3791    2.2640    0.0000 H   0  0  0

+    3.3632   -1.5316    0.0000 H   0  0  0

+   -6.1236    0.6723    0.0000 H   0  0  0

+   -5.8811   -0.6929    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+  7 13  2  0

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+  5  9  1  0

+ 14 17  2  0

+ 15 16  1  0

+  7 21  1  0

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+ 10 23  1  0

+ 10 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+113058-39-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+   -0.5028    0.6814   -0.0041 C   0  0  0

+   -0.5556   -0.7343   -0.0032 C   0  0  0

+    0.8036    1.3672   -0.0030 C   0  0  0

+   -1.6713    1.4244   -0.0003 C   0  0  0

+    0.6968   -1.5143   -0.0010 C   0  0  0

+   -1.7767   -1.3872   -0.0038 C   0  0  0

+    1.9918    0.6181   -0.0009 C   0  0  0

+    0.8655    2.7617   -0.0036 C   0  0  0

+   -2.9115    0.7738    0.0046 C   0  0  0

+    1.9377   -0.8541    0.0002 C   0  0  0

+    0.6575   -2.9093    0.0005 C   0  0  0

+   -2.9647   -0.6452   -0.0057 C   0  0  0

+    3.2259    1.2804    0.0006 C   0  0  0

+    2.0882    3.3972   -0.0021 C   0  0  0

+   -4.1128    1.5079    0.0087 C   0  0  0

+    3.1167   -1.6021    0.0027 C   0  0  0

+    1.8320   -3.6293    0.0030 C   0  0  0

+   -4.2181   -1.2864   -0.0059 C   0  0  0

+    3.2635    2.6630    0.0000 C   0  0  0

+    4.3820    0.5673    0.0022 O   0  0  0

+   -5.3039    0.8517    0.0135 C   0  0  0

+    3.0567   -2.9782    0.0041 C   0  0  0

+   -5.3563   -0.5422   -0.0072 C   0  0  0

+   -1.6277    2.4704    0.0000 H   0  0  0

+   -1.8119   -2.4335    0.0000 H   0  0  0

+   -0.0171    3.3248    0.0000 H   0  0  0

+   -0.2631   -3.4079    0.0000 H   0  0  0

+    2.1296    4.4433    0.0000 H   0  0  0

+   -4.0893    2.5545    0.0000 H   0  0  0

+    4.0448   -1.1178    0.0000 H   0  0  0

+    1.7999   -4.6757    0.0000 H   0  0  0

+   -4.2737   -2.3318    0.0000 H   0  0  0

+    4.1859    3.1581    0.0000 H   0  0  0

+    5.2730    0.0177    0.0000 H   0  0  0

+   -6.1951    1.4011    0.0000 H   0  0  0

+    3.9421   -3.5368    0.0000 H   0  0  0

+   -6.2863   -1.0229    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

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+ 18 23  2  0

+  7 10  1  0

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+ 11 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

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+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+614-47-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    2.4079    0.2088   -0.0012 C   0  0  0

+    1.1502    0.9871   -0.0005 C   0  0  0

+    3.6393    0.8663   -0.0017 C   0  0  0

+    2.3688   -1.1870    0.0046 C   0  0  0

+   -0.1378    0.2950    0.0001 C   0  0  0

+    1.1873    2.2038   -0.0004 O   0  0  0

+    4.8087    0.1343   -0.0019 C   0  0  0

+    3.5454   -1.9067    0.0044 C   0  0  0

+   -1.2865    1.0058    0.0007 C   0  0  0

+    4.7628   -1.2485   -0.0015 C   0  0  0

+   -2.5823    0.3095    0.0013 C   0  0  0

+   -3.7740    1.0420    0.0020 C   0  0  0

+   -2.6293   -1.0889   -0.0046 C   0  0  0

+   -4.9846    0.3818    0.0020 C   0  0  0

+   -3.8476   -1.7338   -0.0045 C   0  0  0

+   -5.0226   -1.0017    0.0015 C   0  0  0

+    3.6750    1.9037    0.0000 H   0  0  0

+    1.4563   -1.6818    0.0000 H   0  0  0

+   -0.1695   -0.7425    0.0000 H   0  0  0

+    5.7250    0.6220    0.0000 H   0  0  0

+    3.5177   -2.9443    0.0000 H   0  0  0

+   -1.2548    2.0433    0.0000 H   0  0  0

+    5.6455   -1.7947    0.0000 H   0  0  0

+   -3.7471    2.0797    0.0000 H   0  0  0

+   -1.7492   -1.6392    0.0000 H   0  0  0

+   -5.8698    0.9239    0.0000 H   0  0  0

+   -3.8841   -2.7712    0.0000 H   0  0  0

+   -5.9370   -1.4930    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+  8 21  1  0

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+ 10 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+636-21-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+   -2.7645    0.8546   -0.2014 C   0  0  0

+   -3.5952   -0.1149    0.3466 C   0  0  0

+   -1.5624    0.4883   -0.7737 C   0  0  0

+   -3.1778    2.3036   -0.1769 C   0  0  0

+   -3.2131   -1.4498    0.3167 C   0  0  0

+   -4.8120    0.2521    0.9258 N   0  0  0

+   -1.1850   -0.8419   -0.8018 C   0  0  0

+   -2.0093   -1.8093   -0.2573 C   0  0  0

+    7.8330    0.0933    0.1585 Cl  0  0  0

+   -0.8804    1.1573    0.0000 H   0  0  0

+   -2.2591    2.5657    0.0000 H   0  0  0

+   -3.4399    3.2223    0.0000 H   0  0  0

+   -4.0965    2.0415    0.0000 H   0  0  0

+   -3.8925   -2.1215    0.0000 H   0  0  0

+   -5.0304    1.1822    0.0000 H   0  0  0

+   -5.5083   -0.4021    0.0000 H   0  0  0

+   -0.2515   -1.0454    0.0000 H   0  0  0

+   -1.7384   -2.7255    0.0000 H   0  0  0

+    8.7884    0.0933    0.0000 H   0  0  0

+  1  2  1  0

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+  2  5  2  0

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+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+962-32-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 35                          1 V2000

+   -0.8898   -2.2502   -0.3085 C   0  0  0

+   -2.3598   -1.8074   -0.2928 C   0  0  0

+    0.1748   -1.1836   -0.1899 C   0  0  0

+   -1.6814   -2.2589    0.8811 O   0  0  0

+   -2.6568   -0.3328   -0.1616 C   0  0  0

+   -0.1944    0.1650   -0.0712 C   0  0  0

+    1.4823   -1.5550   -0.2009 C   0  0  0

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+    2.4932   -0.5845   -0.0922 C   0  0  0

+   -1.9168    1.9452    0.0621 C   0  0  0

+   -4.2566    1.4444   -0.0260 C   0  0  0

+    2.1366    0.7826    0.0294 C   0  0  0

+    3.8510   -0.9437   -0.1021 C   0  0  0

+   -3.2295    2.3655    0.0780 C   0  0  0

+    3.1501    1.7512    0.1378 C   0  0  0

+    4.8050    0.0220    0.0045 C   0  0  0

+    4.4553    1.3652    0.1255 C   0  0  0

+   -0.4857   -3.2095    0.0000 H   0  0  0

+   -3.2241   -2.3876    0.0000 H   0  0  0

+    1.7339   -2.5651    0.0000 H   0  0  0

+   -4.7429   -0.5989    0.0000 H   0  0  0

+    0.5113    2.1489    0.0000 H   0  0  0

+   -1.1471    2.6460    0.0000 H   0  0  0

+   -5.2465    1.7666    0.0000 H   0  0  0

+    4.1251   -1.9480    0.0000 H   0  0  0

+   -3.4471    3.3835    0.0000 H   0  0  0

+    2.9051    2.7629    0.0000 H   0  0  0

+    5.8104   -0.2479    0.0000 H   0  0  0

+    5.2034    2.0891    0.0000 H   0  0  0

+  1  2  1  0

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+ 14 17  2  0

+ 15 18  1  0

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+  2  4  1  0

+  6  8  1  0

+ 11 14  1  0

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+ 18 19  2  0

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+  9 23  1  0

+ 10 24  1  0

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+ 13 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+71382-44-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+   -0.8923   -2.2749   -0.2907 C   0  0  0

+   -2.3646   -1.8398   -0.2755 C   0  0  0

+    0.1667   -1.2020   -0.1791 C   0  0  0

+   -1.6874   -2.2999    0.9442 N   0  0  0

+   -2.6693   -0.3662   -0.1518 C   0  0  0

+   -0.2095    0.1452   -0.0672 C   0  0  0

+    1.4762   -1.5664   -0.1897 C   0  0  0

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+    2.4819   -0.5900   -0.0873 C   0  0  0

+   -1.9412    1.9169    0.0589 C   0  0  0

+   -4.2785    1.4031   -0.0236 C   0  0  0

+    2.1183    0.7755    0.0273 C   0  0  0

+    3.8419   -0.9423   -0.0956 C   0  0  0

+   -3.2562    2.3302    0.0742 C   0  0  0

+    3.1271    1.7502    0.1297 C   0  0  0

+    4.7907    0.0285    0.0061 C   0  0  0

+    4.4340    1.3711    0.1184 C   0  0  0

+   -0.4754   -3.2297    0.0000 H   0  0  0

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+   -1.9780   -3.3004    0.0000 H   0  0  0

+    1.7336   -2.5760    0.0000 H   0  0  0

+   -4.7547   -0.6438    0.0000 H   0  0  0

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+   -5.2709    1.7202    0.0000 H   0  0  0

+    4.1215   -1.9460    0.0000 H   0  0  0

+   -3.4795    3.3479    0.0000 H   0  0  0

+    2.8765    2.7615    0.0000 H   0  0  0

+    5.7983   -0.2365    0.0000 H   0  0  0

+    5.1790    2.0994    0.0000 H   0  0  0

+  1  2  1  0

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+ 13 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+56258-32-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 46                          1 V2000

+   -1.3186    0.2508    0.1014 C   0  0  0

+   -0.6064   -1.0430    0.3754 C   0  0  0

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+   -1.4643   -2.2248   -0.0859 C   0  0  0

+   -0.3839   -1.1638    1.7818 O   0  0  0

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+ 21 39  1  0

+ 21 40  1  0

+ 22 41  1  0

+ 26 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+645-12-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    1.1276    0.2159   -0.0029 C   0  0  0

+    0.0152   -0.5479   -0.0029 O   0  0  0

+    0.7403    1.5263   -0.0005 C   0  0  0

+    2.5080   -0.2737    0.0002 C   0  0  0

+   -1.0662    0.2420   -0.0005 C   0  0  0

+   -0.6628    1.5321    0.0011 C   0  0  0

+    3.5342    0.6018   -0.0002 O   0  0  0

+    2.7290   -1.4697    0.0033 O   0  0  0

+   -2.4720   -0.2215    0.0004 N   0  3  0

+   -3.3806    0.5896    0.0026 O   0  0  0

+   -2.7201   -1.4139   -0.0012 O   0  5  0

+    1.3477    2.3358    0.0000 H   0  0  0

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+  5  6  2  0

+  3 12  1  0

+  6 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7195-43-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+    1.2034   -0.2128   -0.0627 C   0  0  0

+    0.0001    0.4870    0.0001 C   0  0  0

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+   -3.6466   -0.1579    0.1850 O   0  0  0

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+    6.0627   -0.4349   -0.3107 C   0  0  0

+   -4.9054    0.5630    0.2502 C   0  0  0

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+ 18 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+72273-04-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 83 87                          1 V2000

+    6.6763    0.6386   -0.4834 C   0  0  2

+    5.8515   -0.3843    0.3038 C   0  0  1

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+   -9.8154   -3.5820   -1.1339 Cl  0  0  0

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+ 37 82  1  0

+ 37 83  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13088-34-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+    1.0467    0.0399    0.0028 C   0  0  0

+    2.1901   -1.2663    0.0018 Cl  0  0  0

+    1.6062    1.6833   -0.0025 Cl  0  0  0

+   -0.2772   -0.2222    0.0020 C   0  0  0

+   -1.2728    0.7000    0.0025 O   0  0  0

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+   -0.3806   -2.4004    0.0000 H   0  0  0

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+  2  1  1  0

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+  8  6  2  0

+  9  7  2  0

+  7  8  1  0

+  6 10  1  0

+  8 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10353-98-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+    0.9594    0.0340   -0.0018 C   0  0  0

+   -0.4124    0.5393   -0.0009 C   0  0  0

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+   -1.0179   -1.7960   -0.0030 C   0  0  0

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+ 11 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+77314-23-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.0859   -0.1779    0.0027 C   0  0  0

+   -1.3001   -0.4319    0.0018 C   0  0  0

+    0.5383    1.1314    0.0008 C   0  0  0

+    1.1981   -1.0127   -0.0005 N   0  0  0

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+   -1.8036   -1.7441    0.0031 C   0  0  0

+    1.9343    1.0946    0.0022 N   0  0  0

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+   -1.7127    1.9693   -0.0022 C   0  0  0

+   -3.5266    0.4177   -0.0026 N   0  0  0

+   -3.1596   -1.9155    0.0018 C   0  0  0

+    2.8257    2.2572    0.0005 C   0  0  0

+    3.5575   -0.6547    0.0007 N   0  0  0

+   -3.9998   -0.8050   -0.0018 C   0  0  0

+    3.8214   -2.0458   -0.0049 O   0  0  0

+    1.1802   -2.0562    0.0000 H   0  0  0

+   -1.1595   -2.5653    0.0000 H   0  0  0

+   -0.0150    3.1745    0.0000 H   0  0  0

+   -2.3749    2.7760    0.0000 H   0  0  0

+   -3.5648   -2.8773    0.0000 H   0  0  0

+    3.6540    1.6222    0.0000 H   0  0  0

+    3.4607    3.0855    0.0000 H   0  0  0

+    1.9974    2.8922    0.0000 H   0  0  0

+   -5.0334   -0.9498    0.0000 H   0  0  0

+    4.0159   -3.0712    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  2  0

+ 11 15  2  0

+ 14 16  1  0

+  7  9  1  0

+  8 10  2  0

+ 12 15  1  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+520-18-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -2.0454    0.4529    0.0095 C   0  0  0

+   -1.4706   -0.8295   -0.0269 C   0  0  0

+   -1.1532    1.6226    0.0449 C   0  0  0

+   -3.4388    0.6011    0.0175 C   0  0  0

+   -0.1278   -0.9636   -0.0293 O   0  0  0

+   -2.2945   -1.9445   -0.0605 C   0  0  0

+    0.2445    1.3782    0.0399 C   0  0  0

+   -1.5982    2.7589    0.0768 O   0  0  0

+   -4.2431   -0.5225   -0.0106 C   0  0  0

+   -3.9944    1.8388    0.0531 O   0  0  0

+    0.7002    0.0946    0.0023 C   0  0  0

+   -3.6717   -1.7900   -0.0580 C   0  0  0

+    1.1228    2.4173    0.0711 O   0  0  0

+    2.1556   -0.1422   -0.0023 C   0  0  0

+   -4.4711   -2.8867   -0.0914 O   0  0  0

+    2.7996   -0.5713    1.1616 C   0  0  0

+    2.8945    0.0561   -1.1725 C   0  0  0

+    4.1595   -0.7918    1.1525 C   0  0  0

+    4.2536   -0.1668   -1.1723 C   0  0  0

+    4.8906   -0.5883   -0.0113 C   0  0  0

+    6.2308   -0.8069   -0.0157 O   0  0  0

+   -1.8860   -2.8808    0.0000 H   0  0  0

+   -5.2597   -0.4217    0.0000 H   0  0  0

+   -4.4128    2.7708    0.0000 H   0  0  0

+    1.7823    3.1975    0.0000 H   0  0  0

+   -5.0728   -3.7122    0.0000 H   0  0  0

+    2.4261   -1.5222    0.0000 H   0  0  0

+    2.8436    1.0764    0.0000 H   0  0  0

+    4.2160   -1.8118    0.0000 H   0  0  0

+    4.6264    0.7843    0.0000 H   0  0  0

+    7.2390   -0.9714    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+ 11 14  1  0

+ 12 15  1  0

+ 14 16  2  0

+ 14 17  1  0

+ 16 18  1  0

+ 17 19  2  0

+ 18 20  2  0

+ 20 21  1  0

+  7 11  2  0

+  9 12  1  0

+ 19 20  1  0

+  6 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 13 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+ 21 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+28164-57-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 45                          1 V2000

+    0.5286   -0.0417    0.4131 C   0  0  0

+   -0.9308    0.1728    0.4221 C   0  0  0

+    1.3894    0.7982   -0.4536 C   0  0  0

+    1.0722   -1.0022    1.2024 C   0  0  0

+   -1.7674   -0.6366   -0.3744 C   0  0  0

+   -1.4836    1.1716    1.2225 C   0  0  0

+    2.8511    0.5813   -0.4608 C   0  0  0

+    0.8962    1.6592   -1.1539 O   0  0  0

+    2.5210   -1.2358    1.2120 C   0  0  0

+   -3.1461   -0.4242   -0.3569 C   0  0  0

+   -1.2370   -1.6108   -1.1497 O   0  0  0

+   -2.8508    1.3799    1.2380 C   0  0  0

+   -0.5858    2.0294    2.0764 C   0  0  0

+    3.4052   -0.4213    0.3570 C   0  0  0

+    3.6804    1.3550   -1.2636 C   0  0  0

+    2.9929   -2.1009    1.9253 O   0  0  0

+   -3.6882    0.5926    0.4530 C   0  0  0

+   -4.0474   -1.2528   -1.1785 C   0  0  0

+    4.7858   -0.6308    0.3536 C   0  0  0

+    5.0510    1.1373   -1.2570 C   0  0  0

+   -5.1508    0.8066    0.4613 C   0  0  0

+   -5.5015   -1.0094   -1.1439 C   0  0  0

+   -3.5932   -2.1337   -1.8825 O   0  0  0

+    5.6007    0.1559   -0.4600 C   0  0  0

+    5.3310   -1.5932    1.1373 O   0  0  0

+    5.9456    1.9791   -2.1300 C   0  0  0

+   -6.0192   -0.0424   -0.3739 C   0  0  0

+   -5.6356    1.6791    1.1545 O   0  0  0

+    0.5736   -1.7189    0.0000 H   0  0  0

+   -0.8195   -2.3776    0.0000 H   0  0  0

+   -3.1102    2.2135    0.0000 H   0  0  0

+    0.0173    1.3982    0.0000 H   0  0  0

+    0.0454    2.6325    0.0000 H   0  0  0

+   -1.1889    2.6606    0.0000 H   0  0  0

+    3.4252    2.1899    0.0000 H   0  0  0

+   -6.0106   -1.7187    0.0000 H   0  0  0

+    6.4644    0.0287    0.0000 H   0  0  0

+    5.7613   -2.3528    0.0000 H   0  0  0

+    6.5439    1.3433    0.0000 H   0  0  0

+    6.5814    2.5774    0.0000 H   0  0  0

+    5.3473    2.6149    0.0000 H   0  0  0

+   -6.8821    0.0903    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+ 10 17  2  0

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+ 14 19  1  0

+ 15 20  2  0

+ 17 21  1  0

+ 18 22  1  0

+ 18 23  2  0

+ 19 24  2  0

+ 19 25  1  0

+ 20 26  1  0

+ 21 27  1  0

+ 21 28  2  0

+  9 14  1  0

+ 12 17  1  0

+ 20 24  1  0

+ 22 27  2  0

+  4 29  1  0

+ 11 30  1  0

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+ 13 32  1  0

+ 13 33  1  0

+ 13 34  1  0

+ 15 35  1  0

+ 22 36  1  0

+ 24 37  1  0

+ 25 38  1  0

+ 26 39  1  0

+ 26 40  1  0

+ 26 41  1  0

+ 27 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3296-90-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    0.0000    0.0000    0.1671 C   0  0  0

+    0.0000   -1.2492   -0.7162 C   0  0  0

+    0.0000    1.2492   -0.7162 C   0  0  0

+   -1.2493    0.0000    1.0505 C   0  0  0

+    1.2492    0.0000    1.0505 C   0  0  0

+    0.0000   -2.4160    0.1089 O   0  0  0

+    0.0000    2.4160    0.1089 O   0  0  0

+   -2.8544    0.0000   -0.0847 Br  0  0  0

+    2.8544    0.0000   -0.0846 Br  0  0  0

+   -0.8114   -0.7807    0.0000 H   0  0  0

+   -0.8114   -1.7176    0.0000 H   0  0  0

+   -0.8114    1.7176    0.0000 H   0  0  0

+   -0.8114    0.7807    0.0000 H   0  0  0

+   -0.7808    0.8114    0.0000 H   0  0  0

+   -1.7177    0.8114    0.0000 H   0  0  0

+    1.7176    0.8114    0.0000 H   0  0  0

+    0.7807    0.8114    0.0000 H   0  0  0

+    0.0000   -3.3529    0.0000 H   0  0  0

+    0.0000    3.3529    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

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+  3 12  1  0

+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+116208-67-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+   -1.5825    0.1905    0.0051 C   0  0  0

+   -0.8707   -1.0136    0.0075 C   0  0  0

+   -0.7342    1.3030    0.0050 C   0  0  0

+   -2.9778    0.2732   -0.0024 C   0  0  0

+    0.5609   -0.6503    0.0070 C   0  0  0

+   -1.6142   -2.1821    0.0087 C   0  0  0

+    0.6448    0.7741    0.0056 C   0  0  0

+   -1.3359    2.5498    0.0032 C   0  0  0

+   -3.6980   -0.9366   -0.0071 C   0  0  0

+   -3.5497    1.5557   -0.0042 C   0  0  0

+    1.7120   -1.4117    0.0072 C   0  0  0

+   -3.0058   -2.1194    0.0062 C   0  0  0

+    1.8772    1.3954    0.0056 C   0  0  0

+   -2.7263    2.6484    0.0002 C   0  0  0

+   -5.0490   -0.9315   -0.0143 F   0  0  0

+    2.9683   -0.7881    0.0014 C   0  0  0

+    3.0518    0.6287    0.0018 C   0  0  0

+    4.1527   -1.5469   -0.0035 C   0  0  0

+    4.3168    1.2436   -0.0043 C   0  0  0

+    5.3584   -0.9158   -0.0109 C   0  0  0

+    5.4402    0.4757   -0.0094 C   0  0  0

+   -1.1305   -3.1122    0.0000 H   0  0  0

+   -0.7475    3.4174    0.0000 H   0  0  0

+   -4.5913    1.6741    0.0000 H   0  0  0

+    1.6472   -2.4580    0.0000 H   0  0  0

+   -3.5476   -3.0168    0.0000 H   0  0  0

+    1.9355    2.4421    0.0000 H   0  0  0

+   -3.1606    3.6025    0.0000 H   0  0  0

+    4.1068   -2.5942    0.0000 H   0  0  0

+    4.3939    2.2891    0.0000 H   0  0  0

+    6.2389   -1.4847    0.0000 H   0  0  0

+    6.3813    0.9376    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+  4  9  1  0

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+  7 13  1  0

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+ 13 17  2  0

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+  5  7  2  0

+  9 12  2  0

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+ 13 27  1  0

+ 14 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+ 20 31  1  0

+ 21 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4823-47-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    2.7285   -0.0530   -0.0010 C   0  0  0

+    1.5621    0.6227    0.0006 O   0  0  0

+    4.0022    0.6799    0.0003 C   0  0  0

+    2.7267   -1.2683    0.0014 O   0  0  0

+    0.3036   -0.1015   -0.0007 C   0  0  0

+    5.1538    0.0128   -0.0013 C   0  0  0

+   -0.8579    0.8945    0.0016 C   0  0  0

+   -2.5619   -0.0861   -0.0002 Br  0  0  0

+    4.0038    1.7689    0.0000 H   0  0  0

+   -0.4942   -0.8428    0.0000 H   0  0  0

+    0.9499   -0.9779    0.0000 H   0  0  0

+    5.1522   -1.0762    0.0000 H   0  0  0

+    6.0977    0.5559    0.0000 H   0  0  0

+   -0.0601    1.6358    0.0000 H   0  0  0

+   -1.5043    1.7709    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  5  7  1  0

+  7  8  1  0

+  3  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102791-33-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 30                          1 V2000

+   -0.0583   -0.2687   -0.0700 C   0  0  0

+   -1.2587    0.5581   -0.0588 C   0  0  0

+    1.2014    0.3643   -0.0254 C   0  0  0

+   -0.1791   -1.6647   -0.1403 C   0  0  0

+   -2.5180   -0.0788   -0.0120 C   0  0  0

+   -1.1456    1.9591   -0.0878 C   0  0  0

+    2.3453   -0.4408    0.0246 C   0  0  0

+    1.2618    1.7775   -0.0392 C   0  0  0

+   -1.4075   -2.2222   -0.2915 O   0  0  0

+    0.9714   -2.4273   -0.0787 C   0  0  0

+   -2.5201   -1.5488    0.0993 C   0  0  0

+   -3.6622    0.6997   -0.0562 C   0  0  0

+    0.1445    2.5400   -0.0757 C   0  0  0

+   -2.3240    2.7156   -0.1255 C   0  0  0

+    2.2136   -1.8122    0.0080 C   0  0  0

+    3.6885    0.1774    0.0942 N   0  3  0

+   -3.4906   -2.1416    0.5294 O   0  0  0

+   -3.5498    2.0832   -0.1167 C   0  0  0

+    4.5864   -0.2349   -0.6181 O   0  0  0

+    3.8959    1.0985    0.8638 O   0  5  0

+    2.1925    2.2440    0.0000 H   0  0  0

+    0.9061   -3.4663    0.0000 H   0  0  0

+   -4.6013    0.2505    0.0000 H   0  0  0

+    0.2359    3.5770    0.0000 H   0  0  0

+   -2.2749    3.7555    0.0000 H   0  0  0

+    3.0708   -2.4029    0.0000 H   0  0  0

+   -4.4161    2.6605    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

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+  4  9  1  0

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+  5 11  1  0

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+ 11 17  2  0

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+ 16 19  2  0

+ 16 20  1  0

+  8 13  2  0

+  9 11  1  0

+ 10 15  2  0

+ 14 18  2  0

+  8 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 18 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+506-87-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 11                          1 V2000

+   -4.4880    0.0459    0.0157 C   0  0  0

+   -5.2668   -0.9407    0.4953 O   0  0  0

+   -3.3845   -0.2527   -0.6936 O   0  0  0

+   -4.7838    1.2060    0.2188 O   0  0  0

+    5.2715   -0.1021   -0.2391 N   0  0  0

+   13.9192    0.0485    0.2022 N   0  0  0

+   -5.8231   -1.6455    0.0000 H   0  0  0

+   -2.5178   -0.4872    0.0000 H   0  0  0

+    4.8225    0.6755    0.0000 H   0  0  0

+    4.8225   -0.8797    0.0000 H   0  0  0

+    6.1694   -0.1021    0.0000 H   0  0  0

+   13.4702    0.8261    0.0000 H   0  0  0

+   13.4702   -0.7291    0.0000 H   0  0  0

+   14.8171    0.0485    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+89-25-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+    0.5236   -0.0094   -0.0010 N   0  0  0

+   -0.8690    0.1315    0.0202 C   0  0  0

+    1.4232    1.0338    0.1961 N   0  0  0

+    1.1696   -1.1758   -0.2094 C   0  0  0

+   -1.4648    1.2430   -0.5612 C   0  0  0

+   -1.6582   -0.8430    0.6176 C   0  0  0

+    2.6424    0.6639    0.1318 C   0  0  0

+    2.6438   -0.8256   -0.1417 C   0  0  0

+    0.6782   -2.2669   -0.4074 O   0  0  0

+   -2.8392    1.3788   -0.5390 C   0  0  0

+   -3.0316   -0.7013    0.6364 C   0  0  0

+    3.8543    1.5439    0.2994 C   0  0  0

+   -3.6216    0.4096    0.0611 C   0  0  0

+   -0.9004    2.0885    0.0000 H   0  0  0

+   -1.2683   -1.7818    0.0000 H   0  0  0

+    2.8015   -1.8299    0.0000 H   0  0  0

+    3.6573   -0.7460    0.0000 H   0  0  0

+   -3.2319    2.3165    0.0000 H   0  0  0

+   -3.5995   -1.5445    0.0000 H   0  0  0

+    4.4516    0.7213    0.0000 H   0  0  0

+    4.6769    2.1412    0.0000 H   0  0  0

+    3.2570    2.3665    0.0000 H   0  0  0

+   -4.6335    0.5065    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+ 10 13  2  0

+  7  8  1  0

+ 11 13  1  0

+  5 14  1  0

+  6 15  1  0

+  8 16  1  0

+  8 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+19727-83-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -1.2427    0.5674    0.0029 C   0  0  0

+   -1.6282   -0.7639    0.0016 C   0  0  0

+    0.1190    0.8786    0.0023 C   0  0  0

+   -2.3455    1.4229   -0.0008 N   0  0  0

+   -0.6794   -1.7683   -0.0001 C   0  0  0

+   -3.1391   -0.8269    0.0019 C   0  0  0

+    1.0617   -0.1268    0.0003 C   0  0  0

+   -3.5867    0.6440   -0.0051 C   0  0  0

+    0.6663   -1.4521   -0.0004 C   0  0  0

+    2.5022    0.2129   -0.0004 N   0  3  0

+    3.3371   -0.6739   -0.0022 O   0  0  0

+    2.8528    1.3794    0.0007 O   0  5  0

+    0.4227    1.8728    0.0000 H   0  0  0

+   -2.2939    2.4611    0.0000 H   0  0  0

+   -0.9782   -2.7639    0.0000 H   0  0  0

+   -4.1556   -1.0444    0.0000 H   0  0  0

+   -3.0082   -1.8581    0.0000 H   0  0  0

+   -4.0594    1.5698    0.0000 H   0  0  0

+   -4.5506    0.2548    0.0000 H   0  0  0

+    1.3793   -2.2085    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  7 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+  6  8  1  0

+  7  9  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92279-99-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 48                          1 V2000

+    2.0543    0.7070   -0.5688 C   0  0  0

+    1.3059   -0.4654   -0.7991 C   0  0  0

+    3.2860    0.6352    0.1298 C   0  0  0

+    1.5899    1.9519   -1.0332 C   0  0  0

+    1.8267   -1.6792   -0.3149 C   0  0  0

+    0.1046   -0.4237   -1.4753 N   0  0  0

+    3.7613   -0.5257    0.5797 N   0  0  0

+    4.0171    1.8279    0.3473 C   0  0  0

+    2.3209    3.0756   -0.8047 C   0  0  0

+    3.1064   -1.6685    0.3973 C   0  0  0

+    1.1539   -2.8989   -0.4960 C   0  0  0

+   -0.9427   -0.2291   -0.4638 C   0  0  0

+    3.5305    3.0146   -0.1135 C   0  0  0

+    5.2006    1.7896    1.0141 O   0  0  0

+    3.6179   -2.8908    0.8776 C   0  0  0

+    1.7024   -4.0443   -0.0078 C   0  0  0

+   -2.3095   -0.1733   -1.1490 C   0  0  0

+    5.6865    3.1323    1.0707 C   0  0  0

+    2.9191   -4.0381    0.6710 C   0  0  0

+   -3.4003    0.0294   -0.0955 C   0  0  0

+   -4.7126    0.0830   -0.7534 N   0  0  0

+   -5.7094    0.2779    0.3080 C   0  0  0

+   -7.1071    0.3431   -0.3108 C   0  0  0

+   -8.3305    0.5823    0.9919 Cl  0  0  0

+    0.6223    2.0586    0.0000 H   0  0  0

+   -0.0015   -1.3914    0.0000 H   0  0  0

+    1.8784    3.9427    0.0000 H   0  0  0

+    0.1808   -2.8709    0.0000 H   0  0  0

+   -0.3461    0.5401    0.0000 H   0  0  0

+   -1.3531    0.6537    0.0000 H   0  0  0

+    4.0930    3.8091    0.0000 H   0  0  0

+    4.5886   -2.9641    0.0000 H   0  0  0

+    1.1857   -4.8693    0.0000 H   0  0  0

+   -2.9061   -0.9425    0.0000 H   0  0  0

+   -1.8991   -1.0561    0.0000 H   0  0  0

+    6.6019    2.8010    0.0000 H   0  0  0

+    6.0178    4.0477    0.0000 H   0  0  0

+    4.7711    3.4636    0.0000 H   0  0  0

+    3.3981   -4.8856    0.0000 H   0  0  0

+   -2.8037    0.7986    0.0000 H   0  0  0

+   -3.8107    0.9122    0.0000 H   0  0  0

+   -4.8262   -0.8838    0.0000 H   0  0  0

+   -5.1065    1.0422    0.0000 H   0  0  0

+   -6.1136    1.1635    0.0000 H   0  0  0

+   -7.7100   -0.4212    0.0000 H   0  0  0

+   -6.7029   -0.5425    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

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+  8 13  2  0

+  8 14  1  0

+ 10 15  1  0

+ 11 16  2  0

+ 12 17  1  0

+ 14 18  1  0

+ 15 19  2  0

+ 17 20  1  0

+ 20 21  1  0

+ 21 22  1  0

+ 22 23  1  0

+ 23 24  1  0

+  7 10  2  0

+  9 13  1  0

+ 16 19  1  0

+  4 25  1  0

+  6 26  1  0

+  9 27  1  0

+ 11 28  1  0

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+ 20 41  1  0

+ 21 42  1  0

+ 22 43  1  0

+ 22 44  1  0

+ 23 45  1  0

+ 23 46  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-16-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.0996    0.1984    0.0035 C   0  0  0

+    0.8434   -0.8108    0.0026 C   0  0  0

+    0.3016    1.5216    0.0021 C   0  0  0

+   -1.5674   -0.1430   -0.0002 C   0  0  0

+    2.1960   -0.4953    0.0001 C   0  0  0

+    1.6477    1.8393   -0.0003 C   0  0  0

+   -2.3204    1.0361    0.0016 F   0  0  0

+   -1.8701   -0.8879   -1.1450 F   0  0  0

+   -1.8744   -0.8941    1.1395 F   0  0  0

+    2.5957    0.8353   -0.0013 C   0  0  0

+    3.1522   -1.5134   -0.0004 N   0  0  0

+    0.5417   -1.8033    0.0000 H   0  0  0

+   -0.4086    2.2777    0.0000 H   0  0  0

+    1.9455    2.8330    0.0000 H   0  0  0

+    3.6051    1.0743    0.0000 H   0  0  0

+    2.8525   -2.5065    0.0000 H   0  0  0

+    4.1621   -1.2765    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 10  2  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+ 10 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+34433-31-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 40                          1 V2000

+   -6.2777    0.6658   -0.4849 N   0  3  0

+   -7.3567    1.4875   -0.4202 C   0  0  0

+   -5.1200    0.9261    0.3743 C   0  0  0

+   -6.2580   -0.3838   -1.3195 C   0  0  0

+   -8.4608    1.2517   -1.2295 C   0  0  0

+   -7.3562    2.6299    0.5083 C   0  0  0

+   -4.1159   -0.0616    0.1328 O   0  0  0

+   -7.3227   -0.6554   -2.1277 C   0  0  0

+   -8.4430    0.1696   -2.0988 C   0  0  0

+   -8.3844    3.4138    0.5706 N   0  0  0

+   -3.0189    0.2450    0.9957 C   0  0  0

+   -8.3840    4.5126    1.4637 O   0  0  0

+   -1.9504   -0.7369    0.7949 N   0  3  0

+   -0.7662   -0.3191    0.3937 C   0  0  0

+   -2.2014   -2.0100    1.0261 C   0  0  0

+    0.2697   -1.2103    0.1924 C   0  0  0

+   -1.2229   -2.9694    0.8500 C   0  0  0

+    0.0467   -2.5718    0.4205 C   0  0  0

+    1.1273   -3.5648    0.2174 C   0  0  0

+    0.8918   -4.8725    0.4428 N   0  0  0

+    2.2258   -3.2001   -0.1524 O   0  0  0

+   10.8050   -0.1227   -0.0660 Cl  0  0  0

+   19.0452    2.5257   -0.3575 Cl  0  0  0

+   -4.3198    1.4769    0.0000 H   0  0  0

+   -5.5090    1.8163    0.0000 H   0  0  0

+   -5.4853   -0.9726    0.0000 H   0  0  0

+   -9.2211    1.8565    0.0000 H   0  0  0

+   -6.4855    3.0607    0.0000 H   0  0  0

+   -7.5085   -1.6089    0.0000 H   0  0  0

+   -9.3064   -0.2758    0.0000 H   0  0  0

+   -2.2412    0.8272    0.0000 H   0  0  0

+   -3.4481    1.1165    0.0000 H   0  0  0

+   -8.3836    5.4841    0.0000 H   0  0  0

+   -0.5869    0.6357    0.0000 H   0  0  0

+   -3.1294   -2.2974    0.0000 H   0  0  0

+    1.1826   -0.8781    0.0000 H   0  0  0

+   -1.4501   -3.9139    0.0000 H   0  0  0

+   -0.0223   -5.2014    0.0000 H   0  0  0

+    1.6337   -5.4996    0.0000 H   0  0  0

+   11.7765   -0.1227    0.0000 H   0  0  0

+   20.0167    2.5257    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+ 10 12  1  0

+ 11 13  1  0

+ 13 14  1  0

+ 13 15  2  0

+ 14 16  2  0

+ 15 17  1  0

+ 16 18  1  0

+ 18 19  1  0

+ 19 20  1  0

+ 19 21  2  0

+  8  9  2  0

+ 17 18  2  0

+  3 24  1  0

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+  4 26  1  0

+  5 27  1  0

+  6 28  1  0

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+ 11 31  1  0

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+ 12 33  1  0

+ 14 34  1  0

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+ 16 36  1  0

+ 17 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+ 22 40  1  0

+ 23 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+107-11-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.6985    0.0612   -0.4585 C   0  0  0

+   -0.5369   -0.6142    0.0788 C   0  0  0

+    1.7696    0.1585    0.2894 C   0  0  0

+   -1.6554    0.3382    0.0774 N   0  0  0

+    0.3910    1.0714    0.0000 H   0  0  0

+   -1.3140   -1.3291    0.0000 H   0  0  0

+    0.0784   -1.4724    0.0000 H   0  0  0

+    2.3782   -0.7045    0.0000 H   0  0  0

+    2.2127    1.1170    0.0000 H   0  0  0

+   -1.4645    1.3768    0.0000 H   0  0  0

+   -2.6503   -0.0158    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5709-67-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -1.0148    0.7188   -0.0024 C   0  0  0

+   -0.9870   -0.6860   -0.0009 C   0  0  0

+    0.3043    1.1260   -0.0018 N   0  0  0

+   -2.2325    1.3855    0.0009 C   0  0  0

+    0.3196   -1.0557    0.0005 N   0  0  0

+   -2.1898   -1.3974   -0.0011 C   0  0  0

+    1.0741    0.0043    0.0000 C   0  0  0

+   -3.4065    0.6631    0.0057 C   0  0  0

+   -3.3785   -0.7244   -0.0028 C   0  0  0

+    2.5541   -0.0084    0.0004 N   0  3  0

+    3.1540   -1.0684    0.0021 O   0  0  0

+    3.1721    1.0412   -0.0009 O   0  5  0

+    0.6442    2.1024    0.0000 H   0  0  0

+   -2.2587    2.4190    0.0000 H   0  0  0

+   -2.1800   -2.4312    0.0000 H   0  0  0

+   -4.3140    1.1583    0.0000 H   0  0  0

+   -4.2663   -1.2541    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  6  9  2  0

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+ 10 11  2  0

+ 10 12  1  0

+  5  7  2  0

+  8  9  1  0

+  3 13  1  0

+  4 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1169-60-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+    0.3941    1.0256    0.0568 C   0  0  0

+   -0.5882    0.0138    0.0753 C   0  0  0

+    1.8060    0.6354    0.0018 C   0  0  0

+    0.0134    2.3743    0.0850 C   0  0  0

+   -1.9555    0.3791    0.1297 C   0  0  0

+   -0.2029   -1.3418    0.0393 C   0  0  0

+    2.1285   -0.7398   -0.0329 C   0  0  0

+    2.8253    1.5894   -0.0162 C   0  0  0

+   -1.3345    2.7135    0.1319 C   0  0  0

+    0.7529    3.5190    0.0751 O   0  0  0

+   -2.3076    1.7256    0.1623 C   0  0  0

+   -2.9973   -0.6581    0.1521 C   0  0  0

+    1.0976   -1.7041   -0.0128 C   0  0  0

+   -1.2464   -2.3917    0.0595 N   0  3  0

+    3.4811   -1.1250   -0.0869 C   0  0  0

+    4.1309    1.1915   -0.0680 C   0  0  0

+   -1.4396    4.0762    0.1507 O   0  0  0

+   -0.1624    4.5656   -0.2981 C   0  0  0

+   -3.9269   -0.7010   -0.8235 O   0  0  0

+   -3.0205   -1.4770    1.0502 O   0  0  0

+   -1.3795   -3.0992    1.0419 O   0  0  0

+   -1.9719   -2.5479   -0.9064 O   0  5  0

+    4.4633   -0.1566   -0.1038 C   0  0  0

+    3.8168   -2.4404   -0.1217 O   0  0  0

+   -5.0310   -1.6397   -0.7334 C   0  0  0

+    5.2436   -2.5013   -0.1726 C   0  0  0

+    2.5893    2.6051    0.0000 H   0  0  0

+   -3.3151    1.9947    0.0000 H   0  0  0

+    1.3456   -2.7170    0.0000 H   0  0  0

+    4.8879    1.9087    0.0000 H   0  0  0

+    0.6976    5.1553    0.0000 H   0  0  0

+   -0.6471    5.4889    0.0000 H   0  0  0

+    5.4668   -0.4401    0.0000 H   0  0  0

+   -5.7064   -0.8452    0.0000 H   0  0  0

+   -5.8255   -2.3151    0.0000 H   0  0  0

+   -4.3556   -2.4342    0.0000 H   0  0  0

+    5.1991   -3.5431    0.0000 H   0  0  0

+    6.2854   -2.5458    0.0000 H   0  0  0

+    5.2881   -1.4595    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 19 25  1  0

+ 24 26  1  0

+  7 13  1  0

+  9 11  1  0

+ 16 23  1  0

+ 17 18  1  0

+  8 27  1  0

+ 11 28  1  0

+ 13 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 23 33  1  0

+ 25 34  1  0

+ 25 35  1  0

+ 25 36  1  0

+ 26 37  1  0

+ 26 38  1  0

+ 26 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17526-17-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+    0.2074    0.2822    0.2399 C   0  0  0

+    0.5066   -1.0852    0.0800 C   0  0  0

+    1.2841    1.2838    0.1903 C   0  0  0

+   -1.1179    0.6818    0.4519 C   0  0  0

+    1.9039   -1.5156   -0.1381 C   0  0  0

+   -0.5147   -2.0248    0.1285 C   0  0  0

+    2.6823    0.8554   -0.0277 C   0  0  0

+    1.0240    2.4635    0.3281 O   0  0  0

+   -2.1271   -0.2714    0.5030 C   0  0  0

+   -1.4152    1.9954    0.6073 O   0  0  0

+    2.9842   -0.5085   -0.1877 C   0  0  0

+    2.1635   -2.6946   -0.2758 O   0  0  0

+   -1.8299   -1.6142    0.3347 C   0  0  0

+    3.7055    1.7975   -0.0753 C   0  0  0

+   -3.5534    0.1582    0.7311 C   0  0  0

+    4.3034   -0.9034   -0.3931 C   0  0  0

+   -2.8248   -2.5360    0.3809 O   0  0  0

+    5.0115    1.3879   -0.2793 C   0  0  0

+   -4.1818    0.4107   -0.5272 O   0  0  0

+    5.3083    0.0465   -0.4385 C   0  0  0

+   -5.5241    0.8118   -0.2454 C   0  0  0

+   -6.2567    1.0989   -1.5576 C   0  0  0

+   -0.2877   -3.0373    0.0000 H   0  0  0

+   -1.6442    3.0074    0.0000 H   0  0  0

+    3.4789    2.8101    0.0000 H   0  0  0

+   -4.3504   -0.5063    0.0000 H   0  0  0

+   -3.3460   -0.8585    0.0000 H   0  0  0

+    4.5432   -1.9129    0.0000 H   0  0  0

+   -3.5859   -3.2412    0.0000 H   0  0  0

+    5.7761    2.0893    0.0000 H   0  0  0

+    6.3002   -0.2580    0.0000 H   0  0  0

+   -6.3168    0.1422    0.0000 H   0  0  0

+   -5.3123   -0.2040    0.0000 H   0  0  0

+   -5.8781    2.0650    0.0000 H   0  0  0

+   -7.2228    1.4775    0.0000 H   0  0  0

+   -6.6353    0.1328    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 20 31  1  0

+ 21 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+ 22 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13177-26-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+   -0.6109    0.3712    0.0018 C   0  0  0

+   -0.1515   -0.8375    0.0010 C   0  0  0

+    0.4769    1.3484    0.0013 C   0  0  0

+   -2.0164    0.7585   -0.0026 C   0  0  0

+    1.3174   -0.7527    0.0001 C   0  0  0

+   -1.1569   -1.9173    0.0012 C   0  0  0

+    1.6930    0.5211    0.0005 C   0  0  0

+    0.1426    2.6147    0.0014 C   0  0  0

+   -2.9109   -0.2005   -0.0075 C   0  0  0

+   -2.2921    2.2053   -0.0016 C   0  0  0

+    2.3485   -1.8072   -0.0016 C   0  0  0

+   -2.4400   -1.6031    0.0023 C   0  0  0

+    3.1228    0.8670    0.0006 C   0  0  0

+   -1.2670    3.0385    0.0020 C   0  0  0

+    3.6244   -1.4935   -0.0022 C   0  0  0

+   -3.3572   -2.6005    0.0028 N   0  0  0

+    4.0363   -0.0793   -0.0001 C   0  0  0

+   -0.8433   -2.9665    0.0000 H   0  0  0

+    0.9300    3.3758    0.0000 H   0  0  0

+   -3.9811    0.0314    0.0000 H   0  0  0

+   -3.3208    2.5808    0.0000 H   0  0  0

+    2.0482   -2.8603    0.0000 H   0  0  0

+    3.4284    1.9185    0.0000 H   0  0  0

+   -1.4794    4.1128    0.0000 H   0  0  0

+    4.3822   -2.2840    0.0000 H   0  0  0

+   -4.4259   -2.3616    0.0000 H   0  0  0

+   -3.0298   -3.6455    0.0000 H   0  0  0

+    5.0994    0.1833    0.0000 H   0  0  0

+  1  2  2  0

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+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5598-13-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -2.2458    0.1844   -0.0095 P   0  0  0

+   -1.3965   -1.1827   -0.0520 O   0  0  0

+   -2.0196    0.9995   -1.3794 O   0  0  0

+   -3.8096   -0.1603    0.1579 O   0  0  0

+   -1.6808    1.2223    1.4314 S   0  0  0

+   -0.0858   -0.8310   -0.0300 C   0  0  0

+   -2.2534    0.0818   -2.4495 C   0  0  0

+   -4.4789    1.0746    0.4207 C   0  0  0

+    0.8892   -1.8166    0.0606 C   0  0  0

+    0.2506    0.4461   -0.1006 N   0  0  0

+    2.2238   -1.4453    0.0817 C   0  0  0

+    0.4411   -3.4916    0.1468 Cl  0  0  0

+    1.5132    0.8321   -0.0829 C   0  0  0

+    2.5362   -0.0946    0.0110 C   0  0  0

+    1.8942    2.5231   -0.1791 Cl  0  0  0

+    4.1923    0.4256    0.0343 Cl  0  0  0

+   -3.2606    0.3384    0.0000 H   0  0  0

+   -2.5100   -0.9254    0.0000 H   0  0  0

+   -1.2462   -0.1748    0.0000 H   0  0  0

+   -3.5651    1.5699    0.0000 H   0  0  0

+   -4.9742    1.9884    0.0000 H   0  0  0

+   -5.3927    0.5793    0.0000 H   0  0  0

+    2.9748   -2.1639    0.0000 H   0  0  0

+  1  2  1  0

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+  7 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+  8 22  1  0

+ 11 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+17070-45-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 48                          1 V2000

+    1.1879   -0.3078    0.7250 C   0  0  0

+    1.6680   -1.5444    0.2468 C   0  0  0

+    1.9581    0.8390    0.4618 C   0  0  0

+    0.0004   -0.2250    1.4222 N   0  0  0

+    2.8895   -1.6003   -0.4725 C   0  0  0

+    0.9425   -2.7268    0.4788 C   0  0  0

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+    1.4194   -3.9161    0.0105 C   0  0  0

+    3.9711    1.8542   -0.5451 C   0  0  0

+    2.3414    3.1912    0.6166 C   0  0  0

+   -2.4088    0.1099    1.1381 C   0  0  0

+    2.6240   -3.9731   -0.6991 C   0  0  0

+    0.7170   -5.0581    0.2361 O   0  0  0

+    3.5330    3.0613   -0.0961 C   0  0  0

+   -3.5100    0.3517    0.1038 C   0  0  0

+    1.4562   -6.1232   -0.3649 C   0  0  0

+    4.4827    4.4781   -0.4194 Cl  0  0  0

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+   -3.0325   -0.6412    0.0000 H   0  0  0

+   -2.0277   -0.7889    0.0000 H   0  0  0

+    3.0707   -4.8412    0.0000 H   0  0  0

+   -2.8863    1.1028    0.0000 H   0  0  0

+   -3.8911    1.2505    0.0000 H   0  0  0

+    0.6541   -6.6798    0.0000 H   0  0  0

+    2.0128   -6.9253    0.0000 H   0  0  0

+    2.2583   -5.5666    0.0000 H   0  0  0

+   -4.9544   -0.5151    0.0000 H   0  0  0

+   -5.1859    1.4272    0.0000 H   0  0  0

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+   -6.8244   -0.1072    0.0000 H   0  0  0

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+ 23 43  1  0

+ 23 44  1  0

+ 24 45  1  0

+ 24 46  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1222-05-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 47                          1 V2000

+   -0.7930    0.7836   -0.0161 C   0  0  0

+   -0.6604   -0.5865   -0.1413 C   0  0  0

+    0.3375    1.5805    0.0453 C   0  0  0

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+   -2.5245    2.3729   -0.8615 C   0  0  0

+    1.7303   -0.3568   -0.1448 C   0  0  0

+   -2.0782   -2.2982   -1.2814 C   0  0  0

+   -2.3710   -1.8478    1.1712 C   0  0  0

+    2.8173    1.8935    0.0485 C   0  0  0

+   -4.3085   -0.2771    0.2501 C   0  0  0

+    3.0910   -0.9970   -0.2172 C   0  0  0

+    4.0369    1.0871   -0.4065 C   0  0  0

+    4.0833   -0.1347    0.3316 O   0  0  0

+    3.0760   -2.3158    0.5583 C   0  0  0

+    0.2397    2.6110    0.0000 H   0  0  0

+    0.6998   -2.1838    0.0000 H   0  0  0

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+   -1.5130    2.5926    0.0000 H   0  0  0

+   -2.7442    3.3844    0.0000 H   0  0  0

+   -3.5360    2.1532    0.0000 H   0  0  0

+   -3.1122   -2.2511    0.0000 H   0  0  0

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+   -4.4629    0.7464    0.0000 H   0  0  0

+   -5.3320   -0.4315    0.0000 H   0  0  0

+   -4.1541   -1.3006    0.0000 H   0  0  0

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+    4.4178    2.0496    0.0000 H   0  0  0

+    2.0410   -2.3040    0.0000 H   0  0  0

+    3.0642   -3.3508    0.0000 H   0  0  0

+    4.1110   -2.3276    0.0000 H   0  0  0

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+ 16 40  1  0

+ 17 41  1  0

+ 17 42  1  0

+ 19 43  1  0

+ 19 44  1  0

+ 19 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+88-45-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    1.6132   -0.2988   -0.0006 S   0  0  0

+   -0.1123    0.0578    0.0013 C   0  0  0

+    1.7649   -1.8131    0.0184 O   0  0  0

+    2.0928    0.1213   -1.2705 O   0  0  0

+    2.1024    0.1540    1.2543 O   0  0  0

+   -0.5488    1.3758   -0.0011 C   0  0  0

+   -1.0307   -0.9738   -0.0006 C   0  0  0

+   -1.9088    1.6569    0.0005 C   0  0  0

+    0.3821    2.4215   -0.0045 N   0  0  0

+   -2.3904   -0.6927    0.0010 C   0  0  0

+   -2.8269    0.6257    0.0044 C   0  0  0

+   -3.3213   -1.7384   -0.0013 N   0  0  0

+    1.8687   -2.8494    0.0000 H   0  0  0

+   -0.7033   -1.9625    0.0000 H   0  0  0

+   -2.2362    2.6456    0.0000 H   0  0  0

+    1.4020    2.2107    0.0000 H   0  0  0

+    0.0547    3.4101    0.0000 H   0  0  0

+   -3.8468    0.8365    0.0000 H   0  0  0

+   -4.3412   -1.5276    0.0000 H   0  0  0

+   -2.9939   -2.7270    0.0000 H   0  0  0

+  1  2  1  0

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+  9 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+51-18-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 30                          1 V2000

+   -1.4203    0.6074   -0.1405 C   0  0  0

+   -2.7303    1.0357   -0.2121 N   0  0  0

+   -0.4468    1.4821    0.0940 N   0  0  0

+   -1.1324   -0.6803   -0.3005 N   0  0  0

+   -3.5495   -0.1542   -0.4784 C   0  0  0

+   -3.4338    0.4349    0.9289 C   0  0  0

+    0.8149    1.0695    0.1629 C   0  0  0

+    0.1296   -1.0930   -0.2315 C   0  0  0

+    1.8254    1.9775    0.4063 N   0  0  0

+    1.1034   -0.2176   -0.0031 N   0  0  0

+    0.4284   -2.4301   -0.3972 N   0  0  0

+    3.0819    1.2165    0.4217 C   0  0  0

+    2.6535    2.0225   -0.8062 C   0  0  0

+    1.8861   -2.5563   -0.2660 C   0  0  0

+    0.9486   -2.9091    0.8905 C   0  0  0

+   -4.5205   -0.3443    0.0000 H   0  0  0

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+ 14 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+66552-77-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+   -0.6583    0.7334   -0.0036 C   0  0  0

+   -0.6584   -0.7333   -0.0021 C   0  0  0

+    0.5458    1.4346   -0.0031 C   0  0  0

+   -1.8965    1.4115    0.0003 C   0  0  0

+    0.5458   -1.4345   -0.0001 C   0  0  0

+   -1.8965   -1.4115   -0.0022 C   0  0  0

+    1.7503    0.7333   -0.0012 C   0  0  0

+    0.5458    2.9416   -0.0052 C   0  0  0

+   -3.0510    0.6977    0.0054 C   0  0  0

+    1.7503   -0.7332    0.0003 C   0  0  0

+    0.5458   -2.9415    0.0019 C   0  0  0

+   -3.0510   -0.6977   -0.0036 C   0  0  0

+    2.9884    1.4114    0.0004 C   0  0  0

+   -4.3673    1.4314    0.0095 C   0  0  0

+    2.9882   -1.4114    0.0019 C   0  0  0

+   -4.3673   -1.4315   -0.0037 C   0  0  0

+    4.1430    0.6976    0.0033 C   0  0  0

+    4.1429   -0.6978    0.0018 C   0  0  0

+   -1.9242    2.4637    0.0000 H   0  0  0

+   -1.9242   -2.4637    0.0000 H   0  0  0

+    1.5984    2.9416    0.0000 H   0  0  0

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+    0.5458   -3.9941    0.0000 H   0  0  0

+    1.5984   -2.9415    0.0000 H   0  0  0

+    3.0161    2.4636    0.0000 H   0  0  0

+   -3.8548    2.3508    0.0000 H   0  0  0

+   -5.2867    1.9439    0.0000 H   0  0  0

+   -4.8798    0.5120    0.0000 H   0  0  0

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+   -5.2867   -1.9440    0.0000 H   0  0  0

+   -3.8548   -2.3509    0.0000 H   0  0  0

+    5.0624    1.2101    0.0000 H   0  0  0

+    5.0622   -1.2104    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+90-00-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.4188   -0.4013    0.2668 C   0  0  0

+    0.0642    0.8827    0.0614 C   0  0  0

+    0.4445   -1.4789    0.2182 C   0  0  0

+   -1.8829   -0.6201    0.5489 C   0  0  0

+    1.4138    1.0814   -0.1925 C   0  0  0

+   -0.7831    1.9442    0.1082 O   0  0  0

+    1.7887   -1.2783   -0.0349 C   0  0  0

+   -2.6390   -0.7766   -0.7720 C   0  0  0

+    2.2727    0.0008   -0.2401 C   0  0  0

+    0.0701   -2.4338    0.0000 H   0  0  0

+   -1.5248    0.3411    0.0000 H   0  0  0

+   -2.5508    0.1583    0.0000 H   0  0  0

+    1.7909    2.0353    0.0000 H   0  0  0

+   -1.4230    2.7458    0.0000 H   0  0  0

+    2.4325   -2.0768    0.0000 H   0  0  0

+   -2.8469    0.2278    0.0000 H   0  0  0

+   -3.6434   -0.9845    0.0000 H   0  0  0

+   -2.4311   -1.7810    0.0000 H   0  0  0

+    3.2861    0.1591    0.0000 H   0  0  0

+  1  2  2  0

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+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+123-68-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+    0.5667   -0.5438    0.0000 C   0  0  0

+   -0.6456    0.3515    0.0000 C   0  0  0

+    1.8338    0.3136    0.0000 C   0  0  0

+   -1.8760   -0.1849    0.0000 O   0  0  0

+   -0.5099    1.5521    0.0000 O   0  0  0

+    3.0646   -0.5953    0.0000 C   0  0  0

+   -3.0440    0.6777    0.0000 C   0  0  0

+    4.3318    0.2621    0.0000 C   0  0  0

+   -4.2922   -0.1668    0.0000 C   0  0  0

+    5.5625   -0.6469    0.0000 C   0  0  0

+   -4.1989   -1.4735    0.0000 C   0  0  0

+   -0.2032   -1.3713    0.0000 H   0  0  0

+    1.3019   -1.4023    0.0000 H   0  0  0

+    2.6037    1.1411    0.0000 H   0  0  0

+    1.0986    1.1721    0.0000 H   0  0  0

+    2.2947   -1.4228    0.0000 H   0  0  0

+    3.7998   -1.4538    0.0000 H   0  0  0

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+   -5.3088    0.3272    0.0000 H   0  0  0

+    4.8910   -1.5561    0.0000 H   0  0  0

+    6.4717   -1.3184    0.0000 H   0  0  0

+    6.2340    0.2623    0.0000 H   0  0  0

+   -5.1350   -2.1069    0.0000 H   0  0  0

+   -3.1823   -1.9675    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+24400-01-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 49                          1 V2000

+    1.2824    0.7564   -0.1141 C   0  0  0

+    0.5401   -0.3825   -0.4841 C   0  0  0

+    2.6075    0.5982    0.3709 C   0  0  0

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+    1.1597   -1.6412   -0.3521 C   0  0  0

+   -0.7489   -0.2693   -0.9586 N   0  0  0

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+    1.4720    3.1270    0.1403 C   0  0  0

+   -0.6466    2.2239   -0.7330 N   0  3  0

+    2.4889   -1.7160    0.1411 C   0  0  0

+    0.4808   -2.8211   -0.7011 C   0  0  0

+   -1.6410   -0.4614    0.1926 C   0  0  0

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+    4.7480    1.6098    1.2564 C   0  0  0

+   -0.8915    2.0271   -1.9098 O   0  0  0

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+   -3.0927   -0.5035   -0.2887 C   0  0  0

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+   -7.2256   -1.1627    0.0000 H   0  0  0

+   -6.0249   -1.9122    0.0000 H   0  0  0

+   -4.7518    0.8204    0.0000 H   0  0  0

+   -5.9533    1.5687    0.0000 H   0  0  0

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+  1  2  2  0

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+ 25 46  1  0

+ 25 47  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5679-89-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -1.8974   -1.2267    0.1318 C   0  0  0

+   -2.3885    0.0445   -0.1427 C   0  0  0

+   -0.5236   -1.4646    0.1121 N   0  0  0

+   -2.7794   -2.2590    0.4317 C   0  0  0

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+    0.3015   -0.4990    0.3376 N   0  3  0

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+   -6.1086   -0.4971    0.1931 C   0  0  0

+   -4.1686    2.0943   -1.5348 O   0  0  0

+   -4.8095    2.2782    0.4667 O   0  5  0

+    2.5150    0.3931    0.3050 C   0  0  0

+    2.0860   -1.8660   -0.4655 C   0  0  0

+    3.8523    0.2251    0.0199 C   0  0  0

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+    5.0596    1.6604    1.4198 O   0  0  0

+    5.3356    1.9039   -0.6575 O   0  5  0

+   -1.7463    0.8299    0.0000 H   0  0  0

+   -2.4371   -3.2140    0.0000 H   0  0  0

+   -4.7841   -2.8007    0.0000 H   0  0  0

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+    5.6537   -2.1536    0.0000 H   0  0  0

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+    5.8921   -0.1386    0.0000 H   0  0  0

+  1  2  2  0

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+  7  8  1  0

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+ 15 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+ 21 33  1  0

+ 21 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2517-98-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 45                          1 V2000

+    1.3108   -0.3097    0.0620 C   0  0  0

+    0.1551    0.5360    0.3658 C   0  0  0

+    2.6369    0.3178   -0.0337 C   0  0  0

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+    5.0006    0.1722   -0.4033 C   0  0  0

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+   -2.5501   -2.0004    0.3632 C   0  0  0

+   -2.8831    1.3366   -0.4600 O   0  0  0

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+   -2.6728   -3.3396    0.1692 C   0  0  0

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+   -4.4484    2.4473    0.6353 O   0  0  0

+   -0.4764    2.5946    0.0000 H   0  0  0

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+    1.7398   -3.3778    0.0000 H   0  0  0

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+   -3.4008   -1.4061    0.0000 H   0  0  0

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+  1  2  1  0

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+ 19 37  1  0

+ 20 38  1  0

+ 21 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+ 23 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1875-48-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -1.2784   -2.2516    0.0020 O   0  0  0

+   -0.8664   -1.1092    0.0029 C   0  0  0

+    0.5553   -0.7047    0.0013 C   0  0  0

+   -1.6276    0.0000   -0.0003 N   0  0  0

+    0.5553    0.7048    0.0032 C   0  0  0

+    1.7575   -1.3938   -0.0019 C   0  0  0

+   -2.9936   -0.0001   -0.0055 N   0  0  0

+   -0.8665    1.1092    0.0019 C   0  0  0

+    1.7575    1.3938    0.0017 C   0  0  0

+    2.9523   -0.6912   -0.0031 C   0  0  0

+   -1.2785    2.2516   -0.0001 O   0  0  0

+    2.9523    0.6911   -0.0017 C   0  0  0

+    1.7633   -2.4330    0.0000 H   0  0  0

+   -3.5133    0.8999    0.0000 H   0  0  0

+   -3.5131   -0.9001    0.0000 H   0  0  0

+    1.7633    2.4330    0.0000 H   0  0  0

+    3.8544   -1.2072    0.0000 H   0  0  0

+    3.8544    1.2071    0.0000 H   0  0  0

+  2  1  2  0

+  3  2  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  1  0

+  8  4  1  0

+  9  5  1  0

+ 10  6  2  0

+ 11  8  2  0

+ 12  9  2  0

+  5  8  1  0

+ 10 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 12 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3351-31-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+    0.1857    0.4279    0.0021 C   0  0  0

+   -0.7361   -0.6361    0.0010 C   0  0  0

+    1.6158    0.1135    0.0014 C   0  0  0

+   -0.2682    1.7581   -0.0019 C   0  0  0

+   -2.1657   -0.3216    0.0011 C   0  0  0

+   -0.2817   -1.9666   -0.0007 C   0  0  0

+    2.0151   -1.2435   -0.0002 C   0  0  0

+    2.5846    1.1204    0.0018 C   0  0  0

+   -1.5885    2.0540   -0.0073 C   0  0  0

+   -2.5649    1.0355    0.0025 C   0  0  0

+   -3.1352   -1.3285   -0.0007 C   0  0  0

+    1.0383   -2.2623   -0.0016 C   0  0  0

+    3.3835   -1.5533   -0.0010 C   0  0  0

+    3.9078    0.7850    0.0006 C   0  0  0

+   -3.9338    1.3455    0.0025 C   0  0  0

+   -4.4580   -0.9929   -0.0010 C   0  0  0

+    4.3043   -0.5479   -0.0002 C   0  0  0

+    4.9514    1.8722    0.0005 C   0  0  0

+   -4.8544    0.3405    0.0011 C   0  0  0

+    0.4346    2.5415    0.0000 H   0  0  0

+   -0.9844   -2.7501    0.0000 H   0  0  0

+    2.2955    2.1324    0.0000 H   0  0  0

+   -1.8925    3.0616    0.0000 H   0  0  0

+   -2.8464   -2.3406    0.0000 H   0  0  0

+    1.3423   -3.2699    0.0000 H   0  0  0

+    3.6979   -2.5577    0.0000 H   0  0  0

+   -4.2481    2.3499    0.0000 H   0  0  0

+   -5.1870   -1.7520    0.0000 H   0  0  0

+    5.3300   -0.7839    0.0000 H   0  0  0

+    5.7107    1.1434    0.0000 H   0  0  0

+    5.6802    2.6315    0.0000 H   0  0  0

+    4.1921    2.6010    0.0000 H   0  0  0

+   -5.8800    0.5767    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  5 10  1  0

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+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1122-62-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.1852   -0.0079    0.0033 C   0  0  0

+    0.5070   -1.2196    0.0029 C   0  0  0

+    0.4742    1.1459    0.0009 N   0  0  0

+   -1.6607   -0.0077    0.0001 C   0  0  0

+    1.8925   -1.2028    0.0001 C   0  0  0

+    1.7880    1.1889   -0.0018 C   0  0  0

+   -2.4141    1.2975    0.0004 C   0  0  0

+   -2.2669   -1.0574   -0.0029 O   0  0  0

+    2.5392    0.0235   -0.0022 C   0  0  0

+   -0.0095   -2.1220    0.0000 H   0  0  0

+    2.4349   -2.0899    0.0000 H   0  0  0

+    2.2707    2.1099    0.0000 H   0  0  0

+   -1.5136    1.8173    0.0000 H   0  0  0

+   -2.9339    2.1980    0.0000 H   0  0  0

+   -3.3146    0.7777    0.0000 H   0  0  0

+    3.5780    0.0689    0.0000 H   0  0  0

+  1  2  1  0

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+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+117760-92-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+   -0.3978    0.9327    0.1052 C   0  0  0

+   -1.1053   -0.2904    0.0398 C   0  0  0

+    0.9988    0.9097    0.1624 C   0  0  0

+   -1.1077    2.1569    0.1178 C   0  0  0

+   -2.5694   -0.2529   -0.0177 C   0  0  0

+   -0.4098   -1.5028    0.0314 C   0  0  0

+    1.6672   -0.3074    0.1535 C   0  0  0

+    1.7880    2.1895    0.2342 C   0  0  2

+   -2.4545    2.1899    0.0697 C   0  0  0

+   -3.2187    1.0021   -0.0068 C   0  0  0

+   -3.3268   -1.4245   -0.0821 C   0  0  0

+    0.9520   -1.5105    0.0872 C   0  0  0

+    3.1447   -0.3143    0.2142 C   0  0  0

+    3.1006    2.0331   -0.5314 C   0  0  1

+    2.0678    2.5007    1.6005 O   0  0  0

+   -4.6190    1.0470   -0.0614 C   0  0  0

+   -4.6893   -1.3471   -0.1339 C   0  0  0

+    1.6805   -2.7990    0.0777 N   0  3  0

+    3.8172    0.7829   -0.1025 C   0  0  0

+    2.8299    1.9698   -1.9331 O   0  0  0

+   -5.3317   -0.1144   -0.1239 C   0  0  0

+    1.3958   -3.6535   -0.7421 O   0  0  0

+    2.5647   -3.0046    0.8898 O   0  5  0

+   -0.5740    3.0576    0.0000 H   0  0  0

+   -0.9371   -2.4073    0.0000 H   0  0  0

+    0.9498    2.8168    0.0000 H   0  0  0

+   -2.9447    3.1150    0.0000 H   0  0  0

+   -2.8526   -2.3579    0.0000 H   0  0  0

+    3.6541   -1.2290    0.0000 H   0  0  0

+    3.6783    2.9063    0.0000 H   0  0  0

+    2.7678    3.2792    0.0000 H   0  0  0

+   -5.1156    1.9687    0.0000 H   0  0  0

+   -5.2574   -2.2265    0.0000 H   0  0  0

+    4.8640    0.7675    0.0000 H   0  0  0

+    1.8104    1.7314    0.0000 H   0  0  0

+   -6.3780   -0.0778    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6795-16-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+   -0.1858   -0.3144   -0.1035 C   0  0  0

+   -1.5565   -0.3195    0.1358 C   0  0  0

+    0.4720    0.9260   -0.1370 C   0  0  0

+    0.4307   -1.4820   -0.3170 O   0  0  0

+   -2.2685    0.8578    0.2990 C   0  0  0

+   -2.5359   -1.4665    0.2819 C   0  0  1

+   -0.2403    2.1212    0.0090 C   0  0  0

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+    1.7472   -1.5239   -0.0867 C   0  0  0

+   -3.5903    0.6096    0.5048 O   0  0  0

+   -1.6025    2.0849    0.2312 C   0  0  0

+   -3.7698   -0.7555    0.9126 C   0  0  1

+   -3.0237   -1.8806   -1.1222 C   0  0  0

+    0.4053    3.3120   -0.0679 O   0  0  0

+    2.5706   -0.3892   -0.0837 C   0  0  0

+    2.5705    1.9278   -0.6028 O   0  0  0

+    2.3398   -2.7642    0.1636 C   0  0  0

+   -4.9012   -1.2948    0.1964 O   0  0  0

+   -4.4812   -1.3735   -1.1824 C   0  0  0

+   -0.5808    4.3293    0.1187 C   0  0  0

+    3.9482   -0.4963    0.1271 C   0  0  0

+    3.6953   -2.8634    0.3861 C   0  0  0

+    4.5064   -1.7420    0.3652 C   0  0  0

+    4.7324    0.6106    0.0992 O   0  0  0

+   -1.8076   -2.1969    0.0000 H   0  0  0

+   -2.1417    2.9642    0.0000 H   0  0  0

+   -3.8100   -1.7861    0.0000 H   0  0  0

+   -3.5292   -2.7797    0.0000 H   0  0  0

+   -2.2279   -2.5368    0.0000 H   0  0  0

+    1.7582   -3.6160    0.0000 H   0  0  0

+   -3.7352   -0.6613    0.0000 H   0  0  0

+   -4.7747   -0.3847    0.0000 H   0  0  0

+    0.1598    5.0472    0.0000 H   0  0  0

+   -1.2987    5.0699    0.0000 H   0  0  0

+   -1.3214    3.6114    0.0000 H   0  0  0

+    4.1307   -3.7984    0.0000 H   0  0  0

+    5.5324   -1.8475    0.0000 H   0  0  0

+    5.3287    1.4522    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+ 20 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+ 24 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+85721-33-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 45                          1 V2000

+    0.4762    0.5251   -0.0861 C   0  0  0

+    1.5478    1.3908   -0.1485 N   0  0  0

+    0.6892   -0.8626    0.0034 C   0  0  0

+   -0.8258    1.0118   -0.1050 C   0  0  0

+    1.2836    2.8289   -0.2405 C   0  0  0

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+   -3.1956    0.6193   -0.0603 N   0  0  0

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+   -5.3482    0.3736   -1.2045 C   0  0  0

+   -6.0007   -0.1173    0.0156 N   0  0  0

+   -0.9973    2.0307    0.0000 H   0  0  0

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+  1  2  1  0

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+ 22 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+ 24 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+34256-82-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 38                          1 V2000

+    0.8937    0.7023   -0.0334 C   0  0  0

+   -0.0165   -0.3229    0.2469 N   0  0  0

+    0.9351    1.8346    0.7693 C   0  0  0

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+   -1.2461   -0.3017   -0.3045 C   0  0  0

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+   -1.3697   -0.2962   -1.5110 O   0  0  0

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+    2.6933    2.7296   -0.5876 C   0  0  0

+   -1.2953    2.6410    1.4931 C   0  0  0

+   -3.9500   -0.2583   -0.4477 Cl  0  0  0

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+ 11 16  1  0

+ 13 17  1  0

+ 17 18  1  0

+  9 14  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 15 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2210-79-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.7423    0.1511    0.0676 C   0  0  0

+   -1.9103    0.8943   -0.0180 C   0  0  0

+    0.4590    0.7796    0.1622 O   0  0  0

+   -0.8028   -1.2351    0.0624 C   0  0  0

+   -3.1303    0.2530   -0.1142 C   0  0  0

+   -1.8487    2.4000   -0.0068 C   0  0  0

+    1.4553   -0.2423    0.2335 C   0  0  0

+   -2.0254   -1.8714   -0.0281 C   0  0  0

+   -3.1875   -1.1282   -0.1250 C   0  0  0

+    2.8391    0.4012    0.3421 C   0  0  0

+    3.9058   -0.6929    0.4184 C   0  0  0

+    3.6299    0.0237   -0.7867 O   0  0  0

+    0.0716   -1.7922    0.0000 H   0  0  0

+   -4.0065    0.8073    0.0000 H   0  0  0

+   -0.8128    2.3576    0.0000 H   0  0  0

+   -1.8063    3.4359    0.0000 H   0  0  0

+   -2.8846    2.4424    0.0000 H   0  0  0

+    0.6364   -0.8782    0.0000 H   0  0  0

+    1.9952   -1.1274    0.0000 H   0  0  0

+   -2.0716   -2.9072    0.0000 H   0  0  0

+   -4.1070   -1.6072    0.0000 H   0  0  0

+    2.8443    1.4380    0.0000 H   0  0  0

+    3.4930   -1.6439    0.0000 H   0  0  0

+    4.9424   -0.7147    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  7 10  1  0

+ 10 11  1  0

+ 10 12  1  0

+  8  9  1  0

+ 11 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+60-35-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+   -0.0164    0.0133   -0.0015 C   0  0  0

+   -1.4679    0.4184    0.0004 C   0  0  0

+    0.9465    0.9563    0.0004 N   0  0  0

+    0.2853   -1.1614    0.0004 O   0  0  0

+   -1.1962    1.3920    0.0000 H   0  0  0

+   -2.4415    0.6901    0.0000 H   0  0  0

+   -1.7396   -0.5552    0.0000 H   0  0  0

+    1.9201    0.6845    0.0000 H   0  0  0

+    0.6951    1.9353    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+122-88-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.1907   -0.5082    0.0040 C   0  0  0

+    0.7305   -1.5456    0.0029 C   0  0  0

+    0.2490    0.8073    0.0030 C   0  0  0

+   -1.5223   -0.7806    0.0005 O   0  0  0

+    2.0833   -1.2668    0.0008 C   0  0  0

+    1.6030    1.0822    0.0009 C   0  0  0

+   -2.2012    0.4768    0.0027 C   0  0  0

+    2.5200    0.0464   -0.0002 C   0  0  0

+   -3.6901    0.2439   -0.0011 C   0  0  0

+    4.2208    0.3943   -0.0023 Cl  0  0  0

+   -4.5328    1.2886    0.0002 O   0  0  0

+   -4.1252   -0.8833   -0.0053 O   0  0  0

+    0.4034   -2.5304    0.0000 H   0  0  0

+   -0.4386    1.5846    0.0000 H   0  0  0

+    2.7726   -2.0425    0.0000 H   0  0  0

+    1.9323    2.0663    0.0000 H   0  0  0

+   -1.2382    0.8634    0.0000 H   0  0  0

+   -2.4765    1.4774    0.0000 H   0  0  0

+   -5.1843    2.0963    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+  9 12  2  0

+  6  8  2  0

+  2 13  1  0

+  3 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+611-06-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.7876    0.6343    0.0032 C   0  0  0

+   -0.2872   -0.6554    0.0014 C   0  0  0

+    0.0782    1.7120    0.0034 C   0  0  0

+   -2.2504    0.8604   -0.0012 N   0  3  0

+    1.0802   -0.8665   -0.0003 C   0  0  0

+   -1.3746   -2.0086    0.0018 Cl  0  0  0

+    1.4441    1.5017    0.0017 C   0  0  0

+   -2.6911    1.9958    0.0004 O   0  0  0

+   -3.0133   -0.0890   -0.0064 O   0  5  0

+    1.9459    0.2121   -0.0002 C   0  0  0

+    3.6617   -0.0519   -0.0017 Cl  0  0  0

+   -0.2976    2.6791    0.0000 H   0  0  0

+    1.4560   -1.8336    0.0000 H   0  0  0

+    2.0935    2.3109    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+ 10 11  1  0

+  7 10  1  0

+  3 12  1  0

+  5 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+90-19-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 37                          1 V2000

+   -1.5151    0.6270    0.1066 C   0  0  0

+   -2.0549   -0.6616   -0.0494 C   0  0  0

+   -0.1779    0.7895    0.1891 O   0  0  0

+   -2.3675    1.7183    0.1798 C   0  0  0

+   -1.1329   -1.8065   -0.1186 C   0  0  0

+   -3.4421   -0.8393   -0.1355 C   0  0  0

+    0.6770   -0.2458    0.1276 C   0  0  0

+   -3.7388    1.5344    0.0993 C   0  0  0

+    0.2561   -1.5331   -0.0223 C   0  0  0

+   -1.5470   -2.9469   -0.2532 O   0  0  0

+   -4.2750    0.2615   -0.0658 C   0  0  0

+   -3.9640   -2.0829   -0.2866 O   0  0  0

+    2.1237    0.0213    0.2261 C   0  0  0

+   -4.5663    2.6081    0.1718 O   0  0  0

+    1.1607   -2.5482   -0.0797 O   0  0  0

+    2.8158    0.5445   -0.8699 C   0  0  0

+    2.8054   -0.2427    1.4174 C   0  0  0

+   -5.9008    2.1093    0.0607 C   0  0  0

+    4.1715    0.7933   -0.7719 C   0  0  0

+    4.1577    0.0082    1.5076 C   0  0  0

+    4.8456    0.5227    0.4175 C   0  0  0

+    4.8480    1.3019   -1.8364 O   0  0  0

+    6.1788    0.7681    0.5118 O   0  0  0

+   -1.9824    2.6626    0.0000 H   0  0  0

+   -5.2869    0.1348    0.0000 H   0  0  0

+   -4.3586   -3.0232    0.0000 H   0  0  0

+    1.8391   -3.3095    0.0000 H   0  0  0

+    2.4052    1.4779    0.0000 H   0  0  0

+    2.7107   -1.2581    0.0000 H   0  0  0

+   -6.2578    3.0645    0.0000 H   0  0  0

+   -6.8560    1.7523    0.0000 H   0  0  0

+   -5.5438    1.1541    0.0000 H   0  0  0

+    4.5668   -0.9259    0.0000 H   0  0  0

+    5.6631    1.9147    0.0000 H   0  0  0

+    7.1817    0.9527    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  7 13  1  0

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+  9 15  1  0

+ 13 16  2  0

+ 13 17  1  0

+ 14 18  1  0

+ 16 19  1  0

+ 17 20  2  0

+ 19 21  2  0

+ 19 22  1  0

+ 21 23  1  0

+  7  9  2  0

+  8 11  1  0

+ 20 21  1  0

+  4 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 20 33  1  0

+ 22 34  1  0

+ 23 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+95-76-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.0468    0.5994    0.0028 C   0  0  0

+   -0.3875   -0.7428    0.0004 C   0  0  0

+    1.2834    0.9756    0.0026 C   0  0  0

+   -1.2908    1.8102   -0.0013 Cl  0  0  0

+    0.6019   -1.7102   -0.0017 C   0  0  0

+   -2.0588   -1.2126    0.0005 Cl  0  0  0

+    2.2775    0.0061    0.0001 C   0  0  0

+    1.9322   -1.3395   -0.0018 C   0  0  0

+    3.6230    0.3834   -0.0001 N   0  0  0

+    1.5397    1.9850    0.0000 H   0  0  0

+    0.3430   -2.7190    0.0000 H   0  0  0

+    2.6761   -2.0683    0.0000 H   0  0  0

+    4.3679   -0.3444    0.0000 H   0  0  0

+    3.8809    1.3924    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  7  8  1  0

+  3 10  1  0

+  5 11  1  0

+  8 12  1  0

+  9 13  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+626-60-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+   -0.3784   -0.0261    0.0030 C   0  0  0

+    0.2915   -1.2410    0.0015 C   0  0  0

+    0.3546    1.1473    0.0020 C   0  0  0

+   -2.1137    0.0212   -0.0011 Cl  0  0  0

+    1.6780   -1.2298   -0.0009 C   0  0  0

+    1.6728    1.1186   -0.0004 N   0  0  0

+    2.3419   -0.0179   -0.0018 C   0  0  0

+   -0.2325   -2.1366    0.0000 H   0  0  0

+   -0.1386    2.0602    0.0000 H   0  0  0

+    2.2105   -2.1204    0.0000 H   0  0  0

+    3.3794   -0.0019    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  5  7  2  0

+  6  7  1  0

+  2  8  1  0

+  3  9  1  0

+  5 10  1  0

+  7 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+129-20-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 46                          1 V2000

+    0.0485    0.6845   -0.2977 N   0  0  0

+   -0.4473   -0.6155   -0.3407 N   0  0  0

+    1.3917    1.0069   -0.0631 C   0  0  0

+   -0.9204    1.5939   -0.5149 C   0  0  0

+    0.3342   -1.7610   -0.1535 C   0  0  0

+   -1.7715   -0.6352   -0.5837 C   0  0  0

+    2.1734    1.5169   -1.0913 C   0  0  0

+    1.9401    0.8219    1.1988 C   0  0  0

+   -2.1997    0.8108   -0.7252 C   0  0  0

+   -0.7940    2.8000   -0.5371 O   0  0  0

+    0.1916   -2.5196    1.0007 C   0  0  0

+    1.2501   -2.1449   -1.1245 C   0  0  0

+   -2.4790   -1.6157   -0.6782 O   0  0  0

+    3.4968    1.8348   -0.8594 C   0  0  0

+    3.2640    1.1403    1.4294 C   0  0  0

+   -3.1959    1.1540    0.3842 C   0  0  0

+    0.9642   -3.6502    1.1822 C   0  0  0

+    2.0195   -3.2761   -0.9370 C   0  0  0

+    4.0457    1.6448    0.4006 C   0  0  0

+   -4.5917    0.6726   -0.0169 C   0  0  0

+    1.8788   -4.0267    0.2161 C   0  0  0

+    5.3491    1.9580    0.6284 O   0  0  0

+   -5.5879    1.0158    1.0925 C   0  0  0

+   -6.9837    0.5344    0.6915 C   0  0  0

+    1.7796    2.4306    0.0000 H   0  0  0

+    1.8957   -0.1720    0.0000 H   0  0  0

+   -2.3077    1.7999    0.0000 H   0  0  0

+   -0.7821   -2.7239    0.0000 H   0  0  0

+    1.8797   -1.3745    0.0000 H   0  0  0

+    3.5453    2.8286    0.0000 H   0  0  0

+    3.6556    0.2257    0.0000 H   0  0  0

+   -2.6065    1.9555    0.0000 H   0  0  0

+   -3.7856    1.9553    0.0000 H   0  0  0

+    0.3379   -4.4233    0.0000 H   0  0  0

+    2.9934   -3.0726    0.0000 H   0  0  0

+   -5.1811   -0.1289    0.0000 H   0  0  0

+   -4.0020   -0.1287    0.0000 H   0  0  0

+    2.3536   -4.9010    0.0000 H   0  0  0

+    6.3165    2.1905    0.0000 H   0  0  0

+   -4.9985    1.8173    0.0000 H   0  0  0

+   -6.1776    1.8171    0.0000 H   0  0  0

+   -7.3081    1.4750    0.0000 H   0  0  0

+   -7.9243    0.2100    0.0000 H   0  0  0

+   -6.6593   -0.4062    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  5 12  1  0

+  6 13  2  0

+  7 14  2  0

+  8 15  1  0

+  9 16  1  0

+ 11 17  1  0

+ 12 18  2  0

+ 14 19  1  0

+ 16 20  1  0

+ 17 21  2  0

+ 19 22  1  0

+ 20 23  1  0

+ 23 24  1  0

+  6  9  1  0

+ 15 19  2  0

+ 18 21  1  0

+  7 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 20 36  1  0

+ 20 37  1  0

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+ 22 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+ 24 42  1  0

+ 24 43  1  0

+ 24 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+461-72-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+    1.1523   -0.1070   -0.0017 C   0  0  0

+    0.0450   -0.8751   -0.0014 N   0  0  0

+    0.6572    1.3257   -0.0005 C   0  0  0

+    2.3047   -0.4835    0.0016 O   0  0  0

+   -1.0693   -0.1345   -0.0001 C   0  0  0

+   -0.8092    1.1853    0.0005 N   0  0  0

+   -2.1912   -0.6020    0.0008 O   0  0  0

+    0.0550   -1.8839    0.0000 H   0  0  0

+    1.6338    1.5789    0.0000 H   0  0  0

+    0.4820    2.3193    0.0000 H   0  0  0

+   -1.4864    1.9332    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  2  0

+  5  6  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  6 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+53693-66-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 60 62                          1 V2000

+   -1.3876   -0.0016   -0.0019 C   0  0  0

+   -2.8702   -0.0015   -0.0019 C   0  0  0

+   -0.6902   -0.0118   -1.2096 C   0  0  0

+   -0.6901    0.0144    1.2062 C   0  0  0

+   -3.5685   -0.7649    0.9328 C   0  0  0

+   -3.5685    0.7667   -0.9333 C   0  0  0

+    0.6873   -0.0114   -1.2095 C   0  0  0

+    0.6870    0.0148    1.2062 C   0  0  0

+   -4.9471   -0.7629    0.9311 C   0  0  0

+   -4.9467    0.7656   -0.9311 C   0  0  0

+    1.3846   -0.0007   -0.0018 C   0  0  0

+   -5.6410   -0.0006   -0.0014 C   0  0  0

+    2.8672   -0.0002   -0.0017 C   0  0  0

+   -7.0367   -0.0002   -0.0012 N   0  0  0

+    3.5653    0.7795    0.9202 C   0  0  0

+    3.5657   -0.7837   -0.9195 C   0  0  0

+   -7.7696   -0.7672   -1.0115 C   0  0  0

+   -7.7687    0.7673    1.0094 C   0  0  0

+    4.9435    0.7780    0.9187 C   0  0  0

+    4.9443   -0.7820   -0.9172 C   0  0  0

+   -7.7868   -2.2452   -0.6163 C   0  0  0

+   -7.7615    2.2492    0.6285 C   0  0  0

+    5.6380    0.0000   -0.0009 C   0  0  0

+    7.0337    0.0001   -0.0006 N   0  0  0

+    7.7664    0.7515   -1.0227 C   0  0  0

+    7.7659   -0.7512    1.0220 C   0  0  0

+    7.7992    2.2328   -0.6411 C   0  0  0

+    7.7856   -2.2348    0.6485 C   0  0  0

+   -0.6959   -0.8073    0.0000 H   0  0  0

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+   -3.2483   -1.4932    0.0000 H   0  0  0

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+    0.6935   -0.8069    0.0000 H   0  0  0

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+   -5.2692   -1.4903    0.0000 H   0  0  0

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+   -8.5823   -2.2359    0.0000 H   0  0  0

+   -7.7961   -3.0407    0.0000 H   0  0  0

+   -6.9913   -2.2545    0.0000 H   0  0  0

+   -6.9660    2.2453    0.0000 H   0  0  0

+   -7.7576    3.0447    0.0000 H   0  0  0

+   -8.5570    2.2531    0.0000 H   0  0  0

+    8.1649    0.0629    0.0000 H   0  0  0

+    8.5370    0.9493    0.0000 H   0  0  0

+    8.5353   -0.9536    0.0000 H   0  0  0

+    8.1665   -0.0639    0.0000 H   0  0  0

+    8.5946    2.2152    0.0000 H   0  0  0

+    7.8168    3.0282    0.0000 H   0  0  0

+    7.0038    2.2504    0.0000 H   0  0  0

+    6.9901   -2.2454    0.0000 H   0  0  0

+    7.7962   -3.0303    0.0000 H   0  0  0

+    8.5811   -2.2242    0.0000 H   0  0  0

+  1  2  1  0

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+ 14 17  1  0

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+ 18 22  1  0

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+ 23 24  1  0

+ 24 25  1  0

+ 24 26  1  0

+ 25 27  1  0

+ 26 28  1  0

+  8 11  1  0

+ 10 12  1  0

+ 20 23  2  0

+  3 29  1  0

+  4 30  1  0

+  5 31  1  0

+  6 32  1  0

+  7 33  1  0

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+ 15 37  1  0

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+ 27 55  1  0

+ 27 56  1  0

+ 27 57  1  0

+ 28 58  1  0

+ 28 59  1  0

+ 28 60  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+581-28-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -0.8791    0.5972   -0.0048 C   0  0  0

+   -0.7264   -0.8614   -0.0024 C   0  0  0

+    0.2575    1.4108   -0.0045 C   0  0  0

+   -2.1737    1.1511   -0.0015 C   0  0  0

+    0.4803   -1.4172    0.0001 N   0  0  0

+   -1.8905   -1.6605   -0.0022 C   0  0  0

+    1.5065    0.7857   -0.0019 C   0  0  0

+   -3.2583    0.3224    0.0039 C   0  0  0

+    1.5842   -0.6786    0.0004 C   0  0  0

+   -3.1121   -1.0710   -0.0043 C   0  0  0

+    2.7007    1.5349   -0.0010 C   0  0  0

+   -4.5406    0.8750    0.0076 N   0  0  0

+    2.8601   -1.2827    0.0034 C   0  0  0

+    3.8954    0.8887    0.0020 C   0  0  0

+    3.9722   -0.5041    0.0041 C   0  0  0

+    0.1752    2.4551    0.0000 H   0  0  0

+   -2.3033    2.1906    0.0000 H   0  0  0

+   -1.8110   -2.7050    0.0000 H   0  0  0

+   -3.9690   -1.6735    0.0000 H   0  0  0

+    2.6669    2.5819    0.0000 H   0  0  0

+   -4.6626    1.9154    0.0000 H   0  0  0

+   -5.3806    0.2492    0.0000 H   0  0  0

+    2.9483   -2.3265    0.0000 H   0  0  0

+    4.7801    1.4496    0.0000 H   0  0  0

+    4.9143   -0.9620    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

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+ 11 14  2  0

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+  7  9  1  0

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+  6 18  1  0

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+ 11 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89-61-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.4116    0.4126    0.0031 C   0  0  0

+   -0.7704   -0.9233    0.0011 C   0  0  0

+    0.9237    0.7696    0.0026 C   0  0  0

+   -1.4576    1.4599   -0.0004 N   0  3  0

+    0.2075   -1.9024   -0.0015 C   0  0  0

+   -2.4475   -1.3717    0.0011 Cl  0  0  0

+    1.9013   -0.2091    0.0001 C   0  0  0

+   -1.1417    2.6362    0.0014 O   0  0  0

+   -2.6343    1.1453   -0.0050 O   0  5  0

+    1.5424   -1.5455   -0.0019 C   0  0  0

+    3.5784    0.2392   -0.0005 Cl  0  0  0

+    1.1928    1.7716    0.0000 H   0  0  0

+   -0.0616   -2.9044    0.0000 H   0  0  0

+    2.2756   -2.2795    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  7 11  1  0

+  7 10  1  0

+  3 12  1  0

+  5 13  1  0

+ 10 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+16169-17-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    0.4425   -0.6160   -0.0572 C   0  0  0

+   -1.0173   -0.3553   -0.0401 C   0  0  0

+    1.3481    0.4465    0.0485 C   0  0  0

+    0.9191   -1.9192   -0.1726 C   0  0  0

+   -1.7896   -0.7715    1.0427 C   0  0  0

+   -1.6213    0.3121   -1.1046 C   0  0  0

+    2.7119    0.1922    0.0315 C   0  0  0

+    0.8812    1.7551    0.1699 N   0  0  0

+    2.2789   -2.1570   -0.1880 C   0  0  0

+   -3.1477   -0.5257    1.0534 C   0  0  0

+   -2.9799    0.5523   -1.0831 C   0  0  0

+    3.1723   -1.1049   -0.0893 C   0  0  0

+    1.7997    2.8275    0.2766 O   0  0  0

+   -3.7425    0.1322   -0.0079 C   0  0  0

+    0.2549   -2.7132    0.0000 H   0  0  0

+   -1.6271   -1.7939    0.0000 H   0  0  0

+   -1.1204    1.2180    0.0000 H   0  0  0

+    3.3843    0.9792    0.0000 H   0  0  0

+   -0.1367    1.9432    0.0000 H   0  0  0

+    2.6308   -3.1305    0.0000 H   0  0  0

+   -3.6507   -1.4305    0.0000 H   0  0  0

+   -3.1492    1.5735    0.0000 H   0  0  0

+    4.1905   -1.2917    0.0000 H   0  0  0

+    2.4731    3.6137    0.0000 H   0  0  0

+   -4.7634    0.3034    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

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+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+94-96-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+    0.9718    0.0569   -0.2338 C   0  0  0

+   -0.3913    0.5905    0.2113 C   0  0  0

+    2.0629    1.0558    0.1570 C   0  0  0

+    1.2414   -1.2857    0.4484 C   0  0  0

+   -1.5006   -0.1947   -0.4914 C   0  0  0

+   -0.5232    0.4388    1.6261 O   0  0  0

+    2.2939    2.0355   -0.9952 C   0  0  0

+    2.1435   -2.0535   -0.3509 O   0  0  0

+   -2.8637    0.3389   -0.0462 C   0  0  0

+   -3.9730   -0.4463   -0.7490 C   0  0  0

+    0.1908   -0.5981    0.0000 H   0  0  0

+   -0.5148    1.6023    0.0000 H   0  0  0

+    2.4758    0.1238    0.0000 H   0  0  0

+    3.0778    1.1502    0.0000 H   0  0  0

+    0.2275   -1.1810    0.0000 H   0  0  0

+    0.8407   -2.2229    0.0000 H   0  0  0

+   -2.0481   -1.0545    0.0000 H   0  0  0

+   -0.7624   -0.8976    0.0000 H   0  0  0

+   -1.1920   -0.3304    0.0000 H   0  0  0

+    3.2860    1.8016    0.0000 H   0  0  0

+    2.5278    3.0276    0.0000 H   0  0  0

+    1.3018    2.2694    0.0000 H   0  0  0

+    2.9197   -2.7142    0.0000 H   0  0  0

+   -2.3162    1.1987    0.0000 H   0  0  0

+   -3.6019    1.0418    0.0000 H   0  0  0

+   -4.5619    0.3857    0.0000 H   0  0  0

+   -4.8050   -1.0352    0.0000 H   0  0  0

+   -3.3841   -1.2783    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+  8 23  1  0

+  9 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+63655-40-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+    0.7561    0.8596    0.0028 C   0  0  0

+    0.4640   -0.5161   -0.0003 C   0  0  0

+    2.1354    0.9594    0.0029 N   0  0  0

+   -0.2735    1.7920   -0.0001 C   0  0  0

+   -0.8647   -0.9367   -0.0008 C   0  0  0

+    1.6523   -1.1771   -0.0019 N   0  0  0

+    2.6351   -0.3118    0.0000 C   0  0  0

+   -1.5748    1.3778   -0.0060 C   0  0  0

+   -1.8845    0.0116    0.0018 C   0  0  0

+    3.9753   -0.6357   -0.0007 N   0  0  0

+   -3.2528   -0.4108    0.0013 C   0  0  0

+   -4.3382   -0.7458    0.0009 N   0  0  0

+    2.6881    1.8370    0.0000 H   0  0  0

+   -0.0534    2.8055    0.0000 H   0  0  0

+   -1.0923   -1.9486    0.0000 H   0  0  0

+   -2.3388    2.0793    0.0000 H   0  0  0

+    4.2684   -1.6306    0.0000 H   0  0  0

+    4.6904    0.1156    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  4  8  2  0

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+  6  7  2  0

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+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  8 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+101021-43-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+    0.3674   -0.9059    0.0021 C   0  0  0

+   -1.0749   -0.6591    0.0015 C   0  0  0

+    1.5453   -0.0460    0.0012 C   0  0  0

+    0.5368   -2.2934   -0.0029 C   0  0  0

+   -1.8991    0.5440    0.0003 C   0  0  0

+   -1.6967   -1.9108    0.0028 C   0  0  0

+    2.8272   -0.6477    0.0023 C   0  0  0

+    1.4378    1.3494   -0.0011 C   0  0  0

+   -0.7130   -2.8790   -0.0065 N   0  0  0

+    1.8294   -2.8371   -0.0031 C   0  0  0

+   -3.3082    0.4037    0.0005 C   0  0  0

+   -1.3323    1.8235    0.0000 C   0  0  0

+   -3.0965   -1.9930    0.0030 C   0  0  0

+    2.9336   -2.0520    0.0037 C   0  0  0

+    3.9687    0.1697    0.0016 C   0  0  0

+    2.5670    2.1137   -0.0022 C   0  0  0

+   -3.8763   -0.8849    0.0014 C   0  0  0

+   -4.1118    1.5549   -0.0007 C   0  0  0

+   -2.1422    2.9206   -0.0001 C   0  0  0

+    3.8283    1.5247   -0.0003 C   0  0  0

+   -3.5276    2.7856   -0.0019 C   0  0  0

+    5.0561    2.3986   -0.0006 C   0  0  0

+    0.4924    1.8054    0.0000 H   0  0  0

+   -0.8902   -3.9135    0.0000 H   0  0  0

+    1.9446   -3.8804    0.0000 H   0  0  0

+   -0.2890    1.9382    0.0000 H   0  0  0

+   -3.5525   -2.9384    0.0000 H   0  0  0

+    3.8839   -2.4977    0.0000 H   0  0  0

+    4.9258   -0.2612    0.0000 H   0  0  0

+    2.4841    3.1600    0.0000 H   0  0  0

+   -4.9208   -0.9886    0.0000 H   0  0  0

+   -5.1578    1.4678    0.0000 H   0  0  0

+   -1.7153    3.8795    0.0000 H   0  0  0

+   -4.1309    3.6445    0.0000 H   0  0  0

+    5.6647    1.5435    0.0000 H   0  0  0

+    5.9112    3.0072    0.0000 H   0  0  0

+    4.4475    3.2537    0.0000 H   0  0  0

+  1  2  1  0

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+  2  5  1  0

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+  6  9  1  0

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+ 18 32  1  0

+ 19 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+56980-94-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 44                          1 V2000

+   -1.7600    0.1475   -0.0505 C   0  0  0

+   -3.0460   -0.4155   -0.0670 C   0  0  0

+   -1.6110    1.5242    0.0235 C   0  0  0

+   -0.6659   -0.6535   -0.1010 O   0  0  0

+   -4.1680    0.4200   -0.0086 C   0  0  0

+   -3.2133   -1.8717   -0.1456 C   0  0  0

+   -2.7222    2.3404    0.0808 C   0  0  0

+    0.4762    0.2047   -0.0683 C   0  0  0

+   -4.0011    1.7909    0.0649 C   0  0  0

+   -4.5957   -2.4714   -0.1631 C   0  0  0

+   -2.2388   -2.5923   -0.1965 O   0  0  0

+    1.7507   -0.6401   -0.1227 C   0  0  0

+   -5.1211    2.6281    0.1234 N   0  0  0

+    2.9735    0.2789   -0.0876 C   0  0  0

+    1.7856   -1.5225    1.0008 O   0  0  0

+    4.1972   -0.5322   -0.1399 N   0  0  0

+    5.3272    0.4056   -0.1030 C   0  0  0

+    5.2472    1.3482   -1.3055 C   0  0  0

+    5.2702    1.2222    1.1897 C   0  0  0

+    6.6411   -0.3766   -0.1546 C   0  0  0

+   -0.6510    1.9469    0.0000 H   0  0  0

+   -5.1322    0.0069    0.0000 H   0  0  0

+   -2.6030    3.3826    0.0000 H   0  0  0

+    1.1512    1.0076    0.0000 H   0  0  0

+   -0.2450    0.9664    0.0000 H   0  0  0

+   -5.0132   -1.5091    0.0000 H   0  0  0

+   -5.5580   -2.8889    0.0000 H   0  0  0

+   -4.1782   -3.4337    0.0000 H   0  0  0

+    0.8365   -1.1545    0.0000 H   0  0  0

+   -4.9973    3.6697    0.0000 H   0  0  0

+   -6.0851    2.2145    0.0000 H   0  0  0

+    3.6485    1.0819    0.0000 H   0  0  0

+    2.2523    1.0406    0.0000 H   0  0  0

+    1.8271   -2.5706    0.0000 H   0  0  0

+    4.2535   -1.5796    0.0000 H   0  0  0

+    6.2924    1.4369    0.0000 H   0  0  0

+    5.1585    2.3934    0.0000 H   0  0  0

+    4.2020    1.2595    0.0000 H   0  0  0

+    6.3166    1.2952    0.0000 H   0  0  0

+    5.1972    2.2686    0.0000 H   0  0  0

+    4.2238    1.1492    0.0000 H   0  0  0

+    6.1045   -1.2779    0.0000 H   0  0  0

+    7.5424   -0.9132    0.0000 H   0  0  0

+    7.1777    0.5247    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

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+  8 12  1  0

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+ 12 14  1  0

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+ 14 16  1  0

+ 16 17  1  0

+ 17 18  1  0

+ 17 19  1  0

+ 17 20  1  0

+  7  9  1  0

+  3 21  1  0

+  5 22  1  0

+  7 23  1  0

+  8 24  1  0

+  8 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 13 31  1  0

+ 14 32  1  0

+ 14 33  1  0

+ 15 34  1  0

+ 16 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+ 19 41  1  0

+ 20 42  1  0

+ 20 43  1  0

+ 20 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+931-97-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.5614    0.5173    0.0000 C   0  0  0

+    0.3041    0.6936    1.2493 C   0  0  0

+    0.3041    0.6937   -1.2492 C   0  0  0

+   -1.1542   -0.8301    0.0000 C   0  0  0

+   -1.6028    1.4958    0.0001 O   0  0  0

+    1.4191   -0.3542    1.2492 C   0  0  0

+    1.4191   -0.3541   -1.2492 C   0  0  0

+   -1.6117   -1.8699   -0.0001 N   0  0  0

+    2.2846   -0.1777    0.0000 C   0  0  0

+    1.0018    1.1826    0.0000 H   0  0  0

+   -0.0325    1.4763    0.0000 H   0  0  0

+    1.0018    1.1827    0.0000 H   0  0  0

+   -0.0325    1.4764    0.0000 H   0  0  0

+   -2.2237    2.0792    0.0000 H   0  0  0

+    0.7214   -0.8432    0.0000 H   0  0  0

+    1.7558   -1.1368    0.0000 H   0  0  0

+    0.7214   -0.8431    0.0000 H   0  0  0

+    1.7557   -1.1368    0.0000 H   0  0  0

+    2.8494   -0.8156    0.0000 H   0  0  0

+    2.5546    0.6304    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  3  0

+  6  9  1  0

+  7  9  1  0

+  2 10  1  0

+  2 11  1  0

+  3 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+  9 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+59229-75-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.8944    0.0001    0.0037 C   0  0  0

+   -0.2050   -1.1974    0.0029 C   0  0  0

+   -0.2053    1.1973    0.0024 C   0  0  0

+   -2.3744    0.0000   -0.0003 N   0  3  0

+    1.1845   -1.2010    0.0009 C   0  0  0

+    1.1847    1.2008    0.0004 C   0  0  0

+   -2.9834    1.0549    0.0003 O   0  0  0

+   -2.9834   -1.0548   -0.0043 O   0  5  0

+    1.8800    0.0001   -0.0004 C   0  0  0

+    1.8805   -2.4119    0.0006 N   0  0  0

+    1.8807    2.4118   -0.0013 N   0  0  0

+    3.3870    0.0001   -0.0032 C   0  0  0

+   -0.7275   -2.0984    0.0000 H   0  0  0

+   -0.7278    2.0983    0.0000 H   0  0  0

+    1.3580   -3.3129    0.0000 H   0  0  0

+    2.9220   -2.4139    0.0000 H   0  0  0

+    2.9222    2.4138    0.0000 H   0  0  0

+    1.3582    3.3128    0.0000 H   0  0  0

+    3.3870   -1.0414    0.0000 H   0  0  0

+    4.4285    0.0001    0.0000 H   0  0  0

+    3.3870    1.0416    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

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+  6  9  2  0

+  2 13  1  0

+  3 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91575-29-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 40                          1 V2000

+    3.2970    0.1152    0.3503 C   0  0  0

+    2.8457   -0.8950   -0.4911 C   0  0  0

+    2.6810    1.3589    0.3289 C   0  0  0

+    4.3666   -0.1230    1.2213 N   0  0  0

+    1.7858   -0.6579   -1.3455 C   0  0  0

+    3.6120   -2.4525   -0.4681 Cl  0  0  0

+    1.6218    1.5892   -0.5278 C   0  0  0

+    5.4266    0.7094    1.2302 C   0  0  0

+    1.1748    0.5827   -1.3636 C   0  0  0

+    6.5162    0.5310    2.2558 C   0  0  0

+    5.5036    1.6020    0.4126 O   0  0  0

+    0.0195    0.8382   -2.2969 C   0  0  0

+   -1.2727    0.4913   -1.6034 C   0  0  0

+   -1.9463    1.4562   -0.8767 C   0  0  0

+   -1.7850   -0.7892   -1.6997 C   0  0  0

+   -3.1316    1.1412   -0.2401 C   0  0  0

+   -2.9696   -1.1109   -1.0657 C   0  0  0

+   -3.6462   -0.1469   -0.3310 C   0  0  0

+   -3.9767    2.3524    0.6724 Cl  0  0  0

+   -4.8463   -0.4698    0.3129 N   0  0  0

+   -4.9035   -1.5348    1.1370 C   0  0  0

+   -6.2224   -1.9581    1.7307 C   0  0  0

+   -3.8936   -2.1524    1.4008 O   0  0  0

+    3.2369    2.0715    0.0000 H   0  0  0

+    4.5667   -1.0044    0.0000 H   0  0  0

+    1.2269   -1.3682    0.0000 H   0  0  0

+    1.2130    2.3953    0.0000 H   0  0  0

+    6.3702   -0.3610    0.0000 H   0  0  0

+    7.4082    0.3850    0.0000 H   0  0  0

+    6.6622    1.4230    0.0000 H   0  0  0

+    0.5158    1.5936    0.0000 H   0  0  0

+   -0.5100    1.5707    0.0000 H   0  0  0

+   -1.6357    2.3050    0.0000 H   0  0  0

+   -1.1838   -1.4641    0.0000 H   0  0  0

+   -3.2768   -1.9609    0.0000 H   0  0  0

+   -5.5486    0.0991    0.0000 H   0  0  0

+   -6.4986   -1.0975    0.0000 H   0  0  0

+   -7.0830   -2.2343    0.0000 H   0  0  0

+   -5.9462   -2.8187    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+ 18 20  1  0

+ 20 21  1  0

+ 21 22  1  0

+ 21 23  2  0

+  7  9  2  0

+ 17 18  2  0

+  3 24  1  0

+  4 25  1  0

+  5 26  1  0

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+ 10 28  1  0

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+ 12 31  1  0

+ 12 32  1  0

+ 14 33  1  0

+ 15 34  1  0

+ 17 35  1  0

+ 20 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+134-81-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    1.8395    0.1944   -0.1719 C   0  0  0

+    0.5477    0.5062   -0.8104 C   0  0  0

+    2.8692    1.1411   -0.1697 C   0  0  0

+    2.0398   -1.0477    0.4401 C   0  0  0

+   -0.5477   -0.5061   -0.8104 C   0  0  0

+    0.3756    1.5866   -1.3360 O   0  0  0

+    4.0745    0.8420    0.4294 C   0  0  0

+    3.2504   -1.3317    1.0348 C   0  0  0

+   -1.8396   -0.1943   -0.1721 C   0  0  0

+   -0.3755   -1.5865   -1.3360 O   0  0  0

+    4.2669   -0.3913    1.0277 C   0  0  0

+   -2.8693   -1.1410   -0.1701 C   0  0  0

+   -2.0400    1.0478    0.4398 C   0  0  0

+   -4.0744   -0.8421    0.4294 C   0  0  0

+   -3.2504    1.3316    1.0349 C   0  0  0

+   -4.2667    0.3911    1.0281 C   0  0  0

+    2.6357    2.0554    0.0000 H   0  0  0

+    1.3495   -1.6910    0.0000 H   0  0  0

+    4.7706    1.4791    0.0000 H   0  0  0

+    3.4912   -2.2441    0.0000 H   0  0  0

+    5.1581   -0.7013    0.0000 H   0  0  0

+   -2.6357   -2.0552    0.0000 H   0  0  0

+   -1.3497    1.6912    0.0000 H   0  0  0

+   -4.7705   -1.4792    0.0000 H   0  0  0

+   -3.4913    2.2439    0.0000 H   0  0  0

+   -5.1579    0.7011    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+ 15 16  1  0

+  3 17  1  0

+  4 18  1  0

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+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+930-22-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+   -0.1880    0.0306   -0.5530 C   0  0  0

+   -1.2034   -0.8702    0.1530 C   0  0  0

+   -1.3585    0.5486    0.0822 O   0  0  0

+    1.0050    0.2415    0.3433 C   0  0  0

+    2.1962   -0.1327   -0.0529 C   0  0  0

+    0.2298   -0.8337    0.0000 H   0  0  0

+   -2.1163   -1.1671    0.0000 H   0  0  0

+   -0.7263   -1.7033    0.0000 H   0  0  0

+    1.0671    1.1995    0.0000 H   0  0  0

+    2.4050   -1.0697    0.0000 H   0  0  0

+    2.9033    0.5166    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  2  0

+  2  3  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+224-53-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -1.1581    0.2652   -0.0024 C   0  0  0

+   -2.4250   -0.4790   -0.0019 C   0  0  0

+   -1.1985    1.6821    0.0014 C   0  0  0

+   -0.0001   -0.3795   -0.0008 N   0  0  0

+   -3.6444    0.2309    0.0024 C   0  0  0

+   -2.4375   -1.8758   -0.0060 C   0  0  0

+   -0.0002    2.4008    0.0009 C   0  0  0

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+   -4.8515   -0.4819    0.0029 C   0  0  0

+   -3.6299   -2.5424   -0.0059 C   0  0  0

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+   -4.8323   -1.8464   -0.0008 C   0  0  0

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+    2.4375   -1.8758    0.0030 C   0  0  0

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+    4.8323   -1.8463    0.0040 C   0  0  0

+   -1.5358   -2.4102    0.0000 H   0  0  0

+   -0.0003    3.4490    0.0000 H   0  0  0

+   -2.5009    3.4261    0.0000 H   0  0  0

+   -4.5511    2.2099    0.0000 H   0  0  0

+   -5.7654    0.0313    0.0000 H   0  0  0

+   -3.6377   -3.5905    0.0000 H   0  0  0

+   -5.7366   -2.3763    0.0000 H   0  0  0

+    2.5005    3.4260    0.0000 H   0  0  0

+    1.5358   -2.4103    0.0000 H   0  0  0

+    4.5511    2.2099    0.0000 H   0  0  0

+    5.7657    0.0313    0.0000 H   0  0  0

+    3.6378   -3.5905    0.0000 H   0  0  0

+    5.7366   -2.3763    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

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+  5 10  1  0

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+  8 10  2  0

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+ 16 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17831-71-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 42                          1 V2000

+    6.0746   -0.8208   -0.1898 C   0  0  0

+    5.1086   -0.2345    0.5452 O   0  0  0

+    7.0047    0.0043   -0.9731 C   0  0  0

+    6.1795   -2.0315   -0.2006 O   0  0  0

+    4.1896   -1.0498    1.3192 C   0  0  0

+    7.9584   -0.5745   -1.6987 C   0  0  0

+    3.2003   -0.1440    2.0553 C   0  0  0

+    2.4657    0.6304    1.1051 O   0  0  0

+    1.5638    1.4511    1.8501 C   0  0  0

+    0.7422    2.3104    0.8871 C   0  0  0

+   -0.0002    1.4632    0.0078 O   0  0  0

+   -0.7427    2.3200   -0.8621 C   0  0  0

+   -1.5642    1.4713   -1.8345 C   0  0  0

+   -2.4661    0.6424   -1.0986 O   0  0  0

+   -3.2007   -0.1215   -2.0572 C   0  0  0

+   -4.1900   -1.0353   -1.3311 C   0  0  0

+   -5.1090   -0.2286   -0.5482 O   0  0  0

+   -6.0750   -0.8230    0.1803 C   0  0  0

+   -7.0050   -0.0066    0.9727 C   0  0  0

+   -6.1767   -2.0341    0.1818 O   0  0  0

+   -7.9587   -0.5934    1.6919 C   0  0  0

+    6.9236    0.9022    0.0000 H   0  0  0

+    3.5582   -1.6933    0.0000 H   0  0  0

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+    2.3288   -0.3748    0.0000 H   0  0  0

+    2.9849   -1.0194    0.0000 H   0  0  0

+    0.6932    1.2171    0.0000 H   0  0  0

+    1.3514    0.5749    0.0000 H   0  0  0

+    1.3752    2.9523    0.0000 H   0  0  0

+    0.0819    2.9243    0.0000 H   0  0  0

+   -0.0789    2.9301    0.0000 H   0  0  0

+   -1.3719    2.9657    0.0000 H   0  0  0

+   -1.3507    0.5954    0.0000 H   0  0  0

+   -0.6941    1.2352    0.0000 H   0  0  0

+   -2.9848   -0.9968    0.0000 H   0  0  0

+   -2.3299   -0.3550    0.0000 H   0  0  0

+   -4.8080   -1.6917    0.0000 H   0  0  0

+   -3.5556   -1.6758    0.0000 H   0  0  0

+   -6.9290    0.8917    0.0000 H   0  0  0

+   -8.7518   -0.1647    0.0000 H   0  0  0

+   -7.9335   -1.4946    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  1  0

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+  8  9  1  0

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+  5 23  1  0

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+ 16 39  1  0

+ 16 40  1  0

+ 19 41  1  0

+ 21 42  1  0

+ 21 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+304-28-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 39                          1 V2000

+    0.7429   -0.4953   -0.2285 C   0  0  0

+   -0.7183   -0.7031   -0.0773 C   0  0  0

+    1.0550    0.8311    0.0598 C   0  0  0

+    1.7634   -1.3800   -0.5863 C   0  0  0

+   -1.3197    0.4934    0.3056 C   0  0  0

+   -1.5060   -1.8437   -0.2526 C   0  0  0

+   -0.2323    1.5342    0.4147 C   0  0  0

+    2.3587    1.2704   -0.0116 C   0  0  0

+    3.0661   -0.9376   -0.6581 C   0  0  0

+   -2.6807    0.5538    0.5100 C   0  0  0

+   -2.8668   -1.7804   -0.0471 C   0  0  0

+    3.3703    0.3883   -0.3729 C   0  0  0

+   -3.4608   -0.5830    0.3342 C   0  0  0

+    4.6941    0.8336   -0.4456 N   0  0  0

+   -4.8426   -0.5225    0.5419 N   0  0  0

+    5.6672    0.1633    0.2026 C   0  0  0

+   -5.5741    0.4330   -0.0650 C   0  0  0

+    7.1082    0.5657    0.0222 C   0  0  0

+    5.3831   -0.7639    0.9311 O   0  0  0

+   -7.0390    0.5791    0.2573 C   0  0  0

+   -5.0534    1.1753   -0.8706 O   0  0  0

+    1.5670   -2.3829    0.0000 H   0  0  0

+   -1.0523   -2.7595    0.0000 H   0  0  0

+    0.3467    2.3763    0.0000 H   0  0  0

+   -1.0108    2.1963    0.0000 H   0  0  0

+    2.5578    2.2728    0.0000 H   0  0  0

+    3.8246   -1.6225    0.0000 H   0  0  0

+   -3.1367    1.4684    0.0000 H   0  0  0

+   -3.4255   -2.6361    0.0000 H   0  0  0

+    4.8361    1.8457    0.0000 H   0  0  0

+   -5.3150   -1.4287    0.0000 H   0  0  0

+    7.3831   -0.4186    0.0000 H   0  0  0

+    8.0925    0.8406    0.0000 H   0  0  0

+    6.8333    1.5500    0.0000 H   0  0  0

+   -6.9376    1.5960    0.0000 H   0  0  0

+   -8.0559    0.6805    0.0000 H   0  0  0

+   -7.1404   -0.4378    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+ 10 13  2  0

+ 12 14  1  0

+ 13 15  1  0

+ 14 16  1  0

+ 15 17  1  0

+ 16 18  1  0

+ 16 19  2  0

+ 17 20  1  0

+ 17 21  2  0

+  5  7  1  0

+  9 12  1  0

+ 11 13  1  0

+  4 22  1  0

+  6 23  1  0

+  7 24  1  0

+  7 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+ 20 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-84-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.5297    0.0000   -0.3199 C   0  0  0

+   -0.7718    0.0000    0.4398 C   0  0  0

+    1.3337    1.2492    0.0460 C   0  0  0

+    1.3337   -1.2492    0.0461 C   0  0  0

+   -1.8205    0.0000   -0.1591 O   0  0  0

+    0.0291    0.9175    0.0000 H   0  0  0

+   -0.7718    1.0452    0.0000 H   0  0  0

+    2.2126    0.6836    0.0000 H   0  0  0

+    1.8993    2.1281    0.0000 H   0  0  0

+    0.4548    1.8148    0.0000 H   0  0  0

+    0.4548   -1.8148    0.0000 H   0  0  0

+    1.8993   -2.1281    0.0000 H   0  0  0

+    2.2126   -0.6836    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  1  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+132742-03-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    0.5872   -0.6411    0.0344 C   0  0  0

+   -0.8087   -0.8071   -0.0092 C   0  0  0

+    1.1383    0.6559    0.1052 C   0  0  0

+    1.4337   -1.7748    0.0014 C   0  0  0

+   -1.6513    0.3273    0.0206 C   0  0  0

+   -1.3633   -2.1047   -0.0836 C   0  0  0

+    2.6062    0.8023    0.1458 C   0  0  0

+    0.2959    1.7630    0.1341 C   0  0  0

+    2.8873   -1.5889    0.0578 C   0  0  0

+    0.8708   -3.0488   -0.0805 C   0  0  0

+   -3.0982    0.1267   -0.0249 C   0  0  0

+   -1.0875    1.6042    0.0918 C   0  0  0

+   -0.5089   -3.2153   -0.1144 C   0  0  0

+   -2.7692   -2.2578   -0.1251 C   0  0  0

+    3.4256   -0.3455    0.1406 C   0  0  0

+    3.1960    2.0816    0.2076 C   0  0  0

+   -3.6033   -1.1571   -0.0959 C   0  0  0

+   -4.0166    1.2916    0.0053 N   0  3  0

+    4.9228   -0.1873    0.2377 C   0  0  0

+    4.5050    2.2468   -0.0636 C   0  0  0

+   -5.0279    1.2523    0.6829 O   0  0  0

+   -3.7172    2.4491   -0.7535 O   0  5  0

+    5.3575    1.0828   -0.4917 C   0  0  0

+    0.7094    2.7328    0.0000 H   0  0  0

+    3.5209   -2.4316    0.0000 H   0  0  0

+    1.4982   -3.8961    0.0000 H   0  0  0

+   -1.7126    2.4532    0.0000 H   0  0  0

+   -0.9170   -4.1874    0.0000 H   0  0  0

+   -3.1865   -3.2260    0.0000 H   0  0  0

+    2.5730    2.9322    0.0000 H   0  0  0

+   -4.6477   -1.3009    0.0000 H   0  0  0

+    4.8809   -1.2408    0.0000 H   0  0  0

+    5.9592   -0.3810    0.0000 H   0  0  0

+    4.9219    3.2152    0.0000 H   0  0  0

+    6.2657    0.5473    0.0000 H   0  0  0

+    6.0650    1.8644    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+  7 16  1  0

+ 11 17  2  0

+ 11 18  1  0

+ 15 19  1  0

+ 16 20  2  0

+ 18 21  2  0

+ 18 22  1  0

+ 19 23  1  0

+  8 12  2  0

+  9 15  1  0

+ 10 13  2  0

+ 14 17  1  0

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+ 13 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 23 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+86-00-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.5246   -0.7672   -0.0104 C   0  0  0

+   -0.9460   -0.5691   -0.0147 C   0  0  0

+    1.3783    0.3336    0.0119 C   0  0  0

+    1.0569   -2.0551   -0.0229 C   0  0  0

+   -1.6265   -0.4102   -1.2200 C   0  0  0

+   -1.6522   -0.5472    1.1864 C   0  0  0

+    2.7455    0.1435    0.0158 C   0  0  0

+    0.8201    1.7044    0.0310 N   0  3  0

+    2.4252   -2.2335   -0.0189 C   0  0  0

+   -2.9946   -0.2267   -1.2181 C   0  0  0

+   -3.0198   -0.3632    1.1766 C   0  0  0

+    3.2683   -1.1367   -0.0025 C   0  0  0

+    1.5616    2.6653   -0.0708 O   0  0  0

+   -0.3806    1.8715    0.1486 O   0  5  0

+   -3.6898   -0.2006   -0.0228 C   0  0  0

+    0.4270   -2.8765    0.0000 H   0  0  0

+   -1.4398    0.6079    0.0000 H   0  0  0

+   -1.7374   -1.5788    0.0000 H   0  0  0

+    3.3806    0.9608    0.0000 H   0  0  0

+    2.8215   -3.1897    0.0000 H   0  0  0

+   -2.9063    0.8046    0.0000 H   0  0  0

+   -3.2111   -1.3805    0.0000 H   0  0  0

+    4.2941   -1.2748    0.0000 H   0  0  0

+   -4.7151   -0.0584    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  2  0

+  8 13  2  0

+  8 14  1  0

+ 10 15  2  0

+  9 12  1  0

+ 11 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+93106-60-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 51                          1 V2000

+    1.0261    0.5217   -0.0698 C   0  0  0

+    2.0937    1.3900   -0.1602 N   0  0  0

+    1.2449   -0.8649    0.0218 C   0  0  0

+   -0.2772    1.0049   -0.0622 C   0  0  0

+    1.8236    2.8268   -0.2535 C   0  0  0

+    3.3673    0.9750   -0.1660 C   0  0  0

+    2.6309   -1.3618    0.0188 C   0  0  0

+    0.1637   -1.7451    0.1138 C   0  0  0

+   -1.3393    0.1202    0.0291 C   0  0  0

+    2.4726    3.5457    0.9309 C   0  0  0

+    3.1404    3.5819   -0.4452 C   0  0  0

+    3.7054   -0.3601   -0.0813 C   0  0  0

+    2.8785   -2.5528    0.0962 O   0  0  0

+   -1.1116   -1.2561    0.1149 C   0  0  0

+   -2.6444    0.6062    0.0371 N   0  0  0

+    5.1149   -0.7755   -0.0903 C   0  0  0

+   -2.1577   -2.1064    0.2034 F   0  0  0

+   -3.2683    0.1197    1.2738 C   0  0  0

+   -3.3437   -0.0445   -1.0777 C   0  0  0

+    5.4329   -2.0829   -0.0070 O   0  0  0

+    5.9942    0.0599   -0.1728 O   0  0  0

+   -4.7457    0.5133    1.2937 C   0  0  0

+   -4.8212    0.3491   -1.0577 C   0  0  0

+   -5.4450   -0.1374    0.1789 N   0  0  0

+   -6.8217    0.3752    0.1873 C   0  0  0

+   -7.6114   -0.2654   -0.9558 C   0  0  0

+   -0.4517    2.0230    0.0000 H   0  0  0

+    0.8293    3.1066    0.0000 H   0  0  0

+    4.1217    1.6805    0.0000 H   0  0  0

+    0.3268   -2.7651    0.0000 H   0  0  0

+    2.6866    4.5562    0.0000 H   0  0  0

+    1.5524    4.0149    0.0000 H   0  0  0

+    3.9423    2.9308    0.0000 H   0  0  0

+    3.4594    4.5643    0.0000 H   0  0  0

+   -3.7420   -0.7982    0.0000 H   0  0  0

+   -2.4733   -0.5398    0.0000 H   0  0  0

+   -3.7905   -0.9758    0.0000 H   0  0  0

+   -2.5117   -0.6567    0.0000 H   0  0  0

+    5.6770   -3.0866    0.0000 H   0  0  0

+   -4.2989    1.4446    0.0000 H   0  0  0

+   -5.5777    1.1255    0.0000 H   0  0  0

+   -4.3475    1.2670    0.0000 H   0  0  0

+   -5.6163    1.0085    0.0000 H   0  0  0

+   -6.2959    1.2643    0.0000 H   0  0  0

+   -7.6039    1.0498    0.0000 H   0  0  0

+   -8.2621    0.5368    0.0000 H   0  0  0

+   -8.4136   -0.9161    0.0000 H   0  0  0

+   -6.9607   -1.0676    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

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+ 12 16  1  0

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+ 19 23  1  0

+ 22 24  1  0

+ 24 25  1  0

+ 25 26  1  0

+  7 12  1  0

+  9 14  1  0

+ 10 11  1  0

+ 23 24  1  0

+  4 27  1  0

+  5 28  1  0

+  6 29  1  0

+  8 30  1  0

+ 10 31  1  0

+ 10 32  1  0

+ 11 33  1  0

+ 11 34  1  0

+ 18 35  1  0

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+ 19 37  1  0

+ 19 38  1  0

+ 20 39  1  0

+ 22 40  1  0

+ 22 41  1  0

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+ 23 43  1  0

+ 25 44  1  0

+ 25 45  1  0

+ 26 46  1  0

+ 26 47  1  0

+ 26 48  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+934-73-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.8554    0.1422    0.1550 C   0  0  0

+   -2.6125    0.2315    0.2521 S   0  0  0

+   -0.0900    1.2578    0.4396 C   0  0  0

+   -0.2427   -1.0448   -0.2001 C   0  0  0

+   -2.9968    0.7338   -1.4480 C   0  0  0

+   -2.9207   -1.1454    0.4204 O   0  0  0

+    1.2881    1.1882    0.3640 C   0  0  0

+    1.1358   -1.1157   -0.2761 C   0  0  0

+    1.9019    0.0017    0.0034 C   0  0  0

+    3.6331   -0.0865   -0.0917 Cl  0  0  0

+   -0.5448    2.1769    0.0000 H   0  0  0

+   -0.7985   -1.9066    0.0000 H   0  0  0

+   -2.1823    1.3569    0.0000 H   0  0  0

+   -3.6199    1.5483    0.0000 H   0  0  0

+   -3.8113    0.1107    0.0000 H   0  0  0

+    1.8432    2.0505    0.0000 H   0  0  0

+    1.5903   -2.0350    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  7  9  1  0

+  9 10  1  0

+  8  9  2  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  5 15  1  0

+  7 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+52278-77-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    0.7558   -0.6678    0.4746 C   0  0  2

+   -0.6610   -0.3588    0.2665 N   0  0  0

+    1.5076    0.5616    0.5711 O   0  0  0

+    1.3176   -1.3766   -0.7778 C   0  0  0

+   -1.5883   -1.3175    0.4437 C   0  0  0

+   -1.0345    0.9027   -0.1012 C   0  0  0

+    2.8670    0.2033    0.2404 C   0  0  1

+    2.7384   -0.7903   -0.9354 C   0  0  1

+   -2.8832   -1.0658    0.2618 N   0  0  0

+   -1.2364   -2.4375    0.7767 O   0  0  0

+   -2.3501    1.1747   -0.2904 C   0  0  0

+    3.6238    1.4489   -0.2250 C   0  0  0

+    3.7035   -1.8335   -0.7852 O   0  0  0

+   -3.2955    0.1414   -0.1004 C   0  0  0

+   -2.7531    2.4226   -0.6570 O   0  0  0

+    3.6649    2.4054    0.8359 O   0  0  0

+   -4.6372    0.3881   -0.2851 N   0  0  0

+    0.2245   -1.5197    0.0000 H   0  0  0

+    0.4763   -1.9245    0.0000 H   0  0  0

+    1.7850   -2.2651    0.0000 H   0  0  0

+   -0.3550    1.6418    0.0000 H   0  0  0

+    3.8144   -0.1290    0.0000 H   0  0  0

+    3.6948   -0.4851    0.0000 H   0  0  0

+    4.2464    0.6613    0.0000 H   0  0  0

+    4.5790    1.7580    0.0000 H   0  0  0

+    4.3853   -2.5705    0.0000 H   0  0  0

+   -3.0616    3.3780    0.0000 H   0  0  0

+    3.7080    3.4084    0.0000 H   0  0  0

+   -4.9737    1.3340    0.0000 H   0  0  0

+   -5.2881   -0.3762    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+  8 13  1  0

+  9 14  2  0

+ 11 15  1  0

+ 12 16  1  0

+ 14 17  1  0

+  7  8  1  0

+ 11 14  1  0

+  1 18  1  0

+  4 19  1  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+76-03-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.1386   -0.0254    0.0000 C   0  0  0

+   -1.3167    0.3658    0.0000 C   0  0  0

+    0.4984   -1.0022    1.4722 Cl  0  0  0

+    0.4984   -1.0022   -1.4721 Cl  0  0  0

+    1.1603    1.4602    0.0000 Cl  0  0  0

+   -2.2666   -0.5826    0.0000 O   0  0  0

+   -1.6285    1.5331    0.0000 O   0  0  0

+   -2.9434   -1.2584    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  6  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+612-22-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    0.3759   -1.9802    0.4167 C   0  0  0

+    0.9409   -2.4217   -0.9349 C   0  0  0

+   -0.5509   -0.8091    0.2154 C   0  0  0

+   -0.0332    0.4624    0.0558 C   0  0  0

+   -1.9188   -1.0075    0.1846 C   0  0  0

+    1.4315    0.6739    0.0827 N   0  3  0

+   -0.8835    1.5368   -0.1293 C   0  0  0

+   -2.7689    0.0666    0.0000 C   0  0  0

+    2.0682    0.3993    1.0840 O   0  0  0

+    2.0001    1.1225   -0.8966 O   0  5  0

+   -2.2512    1.3393   -0.1543 C   0  0  0

+   -0.6277   -2.2101    0.0000 H   0  0  0

+    0.1522   -2.9852    0.0000 H   0  0  0

+    0.3069   -3.2330    0.0000 H   0  0  0

+    1.7522   -3.0557    0.0000 H   0  0  0

+    1.5749   -1.6104    0.0000 H   0  0  0

+   -2.2994   -1.9642    0.0000 H   0  0  0

+   -0.5026    2.4934    0.0000 H   0  0  0

+   -3.7882   -0.0787    0.0000 H   0  0  0

+   -2.8857    2.1502    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  4  1  0

+  8  5  2  0

+  9  6  2  0

+ 10  6  1  0

+ 11  7  2  0

+  8 11  1  0

+  1 12  1  0

+  1 13  1  0

+  2 14  1  0

+  2 15  1  0

+  2 16  1  0

+  5 17  1  0

+  7 18  1  0

+  8 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+834-28-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+    2.5979    0.1636   -0.4971 C   0  0  0

+    1.1884    0.1720   -1.0302 C   0  0  0

+    3.3907   -0.9573   -0.6572 C   0  0  0

+    3.1001    1.2791    0.1470 C   0  0  0

+    0.2325   -0.3435    0.0475 C   0  0  0

+    4.6838   -0.9650   -0.1682 C   0  0  0

+    4.3928    1.2714    0.6359 C   0  0  0

+   -1.1377   -0.3354   -0.4707 N   0  0  0

+    5.1838    0.1481    0.4808 C   0  0  0

+   -2.1758   -0.7593    0.3245 C   0  0  0

+   -3.4660   -0.7517   -0.1634 N   0  0  0

+   -1.9411   -1.1683    1.5387 N   0  0  0

+   -4.2171    0.4040   -0.1090 C   0  0  0

+   -5.4676    0.4385   -0.6787 N   0  0  0

+   -3.7413    1.4627    0.4822 N   0  0  0

+    1.5317    1.0767    0.0000 H   0  0  0

+    0.4606    0.8097    0.0000 H   0  0  0

+    2.9434   -1.8154    0.0000 H   0  0  0

+    2.5772    2.0933    0.0000 H   0  0  0

+   -0.1108   -1.2482    0.0000 H   0  0  0

+    0.9603   -0.9812    0.0000 H   0  0  0

+    5.2071   -1.7790    0.0000 H   0  0  0

+    4.8410    2.1290    0.0000 H   0  0  0

+   -1.3213    0.6147    0.0000 H   0  0  0

+    6.1470    0.2405    0.0000 H   0  0  0

+   -3.9301   -1.6008    0.0000 H   0  0  0

+   -1.4595   -2.0076    0.0000 H   0  0  0

+   -5.9281    1.2895    0.0000 H   0  0  0

+   -5.9744   -0.3859    0.0000 H   0  0  0

+   -3.3446    2.3453    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  1  0

+ 10 11  1  0

+ 10 12  2  0

+ 11 13  1  0

+ 13 14  1  0

+ 13 15  2  0

+  7  9  1  0

+  2 16  1  0

+  2 17  1  0

+  3 18  1  0

+  4 19  1  0

+  5 20  1  0

+  5 21  1  0

+  6 22  1  0

+  7 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+28622-66-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.0521   -0.3682   -0.0647 C   0  0  0

+   -1.3620   -0.3803   -0.0427 C   0  0  0

+    0.7300    0.8326    0.0827 C   0  0  0

+    0.8200   -1.6149   -0.2361 C   0  0  0

+   -2.0584    0.8408    0.1338 C   0  0  0

+   -2.0864   -1.5709   -0.1917 C   0  0  0

+    0.0287    2.0202    0.2555 C   0  0  0

+    2.2366    0.8361    0.0523 C   0  0  0

+    2.0991   -1.6501    0.1180 C   0  0  0

+   -1.3333    2.0361    0.2817 C   0  0  0

+   -3.4637    0.8341    0.1573 C   0  0  0

+   -3.4481   -1.5407   -0.1646 C   0  0  0

+    2.7714   -0.4402    0.6987 C   0  0  0

+    2.6856    0.9081   -1.3024 O   0  0  0

+   -4.1346   -0.3411    0.0096 C   0  0  0

+    4.1815   -0.5280    0.4843 O   0  0  0

+    0.3014   -2.5141    0.0000 H   0  0  0

+   -1.5878   -2.4813    0.0000 H   0  0  0

+    0.5485    2.9186    0.0000 H   0  0  0

+    2.1530    1.8707    0.0000 H   0  0  0

+    2.6131   -2.5519    0.0000 H   0  0  0

+   -1.8372    2.9436    0.0000 H   0  0  0

+   -3.9870    1.7305    0.0000 H   0  0  0

+   -3.9787   -2.4328    0.0000 H   0  0  0

+    1.7350   -0.3829    0.0000 H   0  0  0

+    3.7105    1.0724    0.0000 H   0  0  0

+   -5.1726   -0.3416    0.0000 H   0  0  0

+    5.2175   -0.5925    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  8 13  1  0

+  8 14  1  0

+ 11 15  2  0

+ 13 16  1  0

+  7 10  2  0

+  9 13  1  0

+ 12 15  1  0

+  4 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+493-52-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -2.2900   -0.6177   -0.0018 C   0  0  0

+   -3.3099    0.3566   -0.0011 C   0  0  0

+   -0.9786   -0.2397   -0.0008 N   0  0  0

+   -2.6314   -1.9707    0.0022 C   0  0  0

+   -4.6448   -0.0460   -0.0017 C   0  0  0

+   -2.9668    1.7910    0.0007 C   0  0  0

+   -0.0494   -1.1346   -0.0015 N   0  0  0

+   -3.9592   -2.3469    0.0069 C   0  0  0

+   -4.9606   -1.3899   -0.0030 C   0  0  0

+   -3.9450    2.7178    0.0014 O   0  0  0

+   -1.8022    2.1371    0.0016 O   0  0  0

+    1.2598   -0.7573   -0.0005 C   0  0  0

+    2.2699   -1.7270   -0.0012 C   0  0  0

+    1.5989    0.6012   -0.0045 C   0  0  0

+    3.5818   -1.3474   -0.0006 C   0  0  0

+    2.9236    0.9751   -0.0039 C   0  0  0

+    3.9207    0.0032    0.0007 C   0  0  0

+    5.2595    0.3826    0.0017 N   0  0  0

+    5.6183    1.8030    0.0030 C   0  0  0

+    6.3102   -0.6383    0.0014 C   0  0  0

+   -1.8828   -2.6979    0.0000 H   0  0  0

+   -5.4053    0.6687    0.0000 H   0  0  0

+   -4.2106   -3.3598    0.0000 H   0  0  0

+   -5.9611   -1.6870    0.0000 H   0  0  0

+   -4.7026    3.4356    0.0000 H   0  0  0

+    2.0201   -2.7403    0.0000 H   0  0  0

+    0.8498    1.3278    0.0000 H   0  0  0

+    4.3329   -2.0720    0.0000 H   0  0  0

+    3.1805    1.9866    0.0000 H   0  0  0

+    6.6302    1.5474    0.0000 H   0  0  0

+    5.8739    2.8149    0.0000 H   0  0  0

+    4.6064    2.0586    0.0000 H   0  0  0

+    5.5829   -1.3868    0.0000 H   0  0  0

+    7.0587   -1.3656    0.0000 H   0  0  0

+    7.0375    0.1102    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  6 11  2  0

+  7 12  1  0

+ 12 13  1  0

+ 12 14  2  0

+ 13 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 17 18  1  0

+ 18 19  1  0

+ 18 20  1  0

+  8  9  2  0

+ 16 17  2  0

+  4 21  1  0

+  5 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 19 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+147-47-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.6968    0.5784    0.0432 C   0  0  0

+   -0.4809   -0.7897    0.2746 C   0  0  0

+    0.4587    1.4961    0.0880 C   0  0  0

+   -1.9829    1.0405   -0.2158 C   0  0  0

+    0.8233   -1.2177    0.5295 N   0  0  0

+   -1.5442   -1.6726    0.2442 C   0  0  0

+    1.6902    1.0046    0.0358 C   0  0  0

+    0.2408    2.9837    0.1921 C   0  0  0

+   -3.0364    0.1473   -0.2403 C   0  0  0

+    1.9326   -0.4764   -0.0844 C   0  0  0

+   -2.8185   -1.2016   -0.0174 C   0  0  0

+    3.2389   -0.8366    0.6260 C   0  0  0

+    2.0382   -0.8532   -1.5636 C   0  0  0

+   -2.1659    2.0513    0.0000 H   0  0  0

+    0.9626   -2.2354    0.0000 H   0  0  0

+   -1.3710   -2.6851    0.0000 H   0  0  0

+    2.4911    1.6478    0.0000 H   0  0  0

+    1.2572    3.1326    0.0000 H   0  0  0

+    0.0919    4.0001    0.0000 H   0  0  0

+   -0.7756    2.8348    0.0000 H   0  0  0

+   -4.0000    0.5031    0.0000 H   0  0  0

+   -3.6117   -1.8542    0.0000 H   0  0  0

+    2.9658   -1.8269    0.0000 H   0  0  0

+    4.2292   -1.1097    0.0000 H   0  0  0

+    3.5120    0.1537    0.0000 H   0  0  0

+    1.0491   -1.1304    0.0000 H   0  0  0

+    2.3154   -1.8423    0.0000 H   0  0  0

+    3.0273   -0.5760    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+ 10 12  1  0

+ 10 13  1  0

+  7 10  1  0

+  9 11  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+120812-52-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 44                          1 V2000

+    0.7027   -1.4164   -0.0003 C   0  0  0

+   -0.7025   -1.4164   -0.0033 C   0  0  0

+    1.3957   -0.1891    0.0035 C   0  0  0

+    1.4033   -2.6434    0.0050 C   0  0  0

+   -1.3953   -0.1893   -0.0051 C   0  0  0

+   -1.4035   -2.6435   -0.0051 C   0  0  0

+    0.6738    1.0399    0.0047 C   0  0  0

+    2.7933   -0.2053    0.0063 C   0  0  0

+    2.8003   -2.6180    0.0079 C   0  0  0

+    0.6762   -3.8586    0.0076 C   0  0  0

+   -0.6737    1.0397   -0.0061 C   0  0  0

+   -2.7934   -0.2053   -0.0067 C   0  0  0

+   -2.8002   -2.6180   -0.0071 C   0  0  0

+   -0.6764   -3.8587   -0.0054 C   0  0  0

+    1.4883    2.3084    0.0253 C   0  0  0

+    3.4706   -1.4099    0.0058 C   0  0  0

+    3.5483    1.0684    0.0093 N   0  3  0

+   -1.4887    2.3080   -0.0264 C   0  0  0

+   -3.4705   -1.4095   -0.0082 C   0  0  0

+   -3.5482    1.0684   -0.0074 N   0  3  0

+    0.6464    3.5038   -0.4126 C   0  0  0

+    3.8552    1.5970   -1.0442 O   0  0  0

+    3.8626    1.5876    1.0654 O   0  5  0

+   -0.6470    3.5038    0.4106 C   0  0  0

+   -3.8531    1.5963    1.0471 O   0  0  0

+   -3.8643    1.5884   -1.0625 O   0  5  0

+    3.3419   -3.5190    0.0000 H   0  0  0

+    1.1948   -4.7731    0.0000 H   0  0  0

+   -3.3419   -3.5190    0.0000 H   0  0  0

+   -1.1949   -4.7732    0.0000 H   0  0  0

+    2.2926    1.6315    0.0000 H   0  0  0

+    2.2629    3.0191    0.0000 H   0  0  0

+    4.5219   -1.4069    0.0000 H   0  0  0

+   -2.2635    3.0185    0.0000 H   0  0  0

+   -2.2928    1.6308    0.0000 H   0  0  0

+   -4.5218   -1.4064    0.0000 H   0  0  0

+    1.6109    3.9219    0.0000 H   0  0  0

+    0.4329    4.5332    0.0000 H   0  0  0

+   -0.4336    4.5332    0.0000 H   0  0  0

+   -1.6116    3.9218    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+ 11 18  1  0

+ 12 19  2  0

+ 12 20  1  0

+ 15 21  1  0

+ 17 22  2  0

+ 17 23  1  0

+ 18 24  1  0

+ 20 25  2  0

+ 20 26  1  0

+  7 11  2  0

+  9 16  2  0

+ 10 14  2  0

+ 13 19  1  0

+ 21 24  1  0

+  9 27  1  0

+ 10 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 24 39  1  0

+ 24 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2540-82-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    2.2877   -0.0413    0.0853 P   0  0  0

+    0.5440    0.9175   -0.6458 S   0  0  0

+    3.5774    0.5204   -0.6978 O   0  0  0

+    2.4439    0.2567    1.6598 O   0  0  0

+    2.1469   -1.8793   -0.1880 S   0  0  0

+   -0.7280   -0.1896    0.0226 C   0  0  0

+    4.6745   -0.3255   -0.3470 C   0  0  0

+    2.3342    1.6719    1.8251 C   0  0  0

+   -2.0912    0.3093   -0.3822 C   0  0  0

+   -3.1956   -0.3598    0.0038 N   0  0  0

+   -2.1944    1.3128   -1.0553 O   0  0  0

+   -4.5209    0.1251   -0.3897 C   0  0  0

+   -5.5776   -0.7946    0.1656 C   0  0  0

+   -6.4134   -0.3656    0.9243 O   0  0  0

+   -1.2511   -1.1058    0.0000 H   0  0  0

+    0.0879   -0.8585    0.0000 H   0  0  0

+    4.0303   -1.1610    0.0000 H   0  0  0

+    5.5100   -0.9697    0.0000 H   0  0  0

+    5.3187    0.5100    0.0000 H   0  0  0

+    3.3861    1.7534    0.0000 H   0  0  0

+    2.2527    2.7238    0.0000 H   0  0  0

+    1.2823    1.5904    0.0000 H   0  0  0

+   -3.0934   -1.4099    0.0000 H   0  0  0

+   -3.9979    1.0414    0.0000 H   0  0  0

+   -5.3368    0.7939    0.0000 H   0  0  0

+   -5.4503   -1.8419    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  1  0

+  9 10  1  0

+  9 11  2  0

+ 10 12  1  0

+ 12 13  1  0

+ 13 14  2  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+  8 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+81-64-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.9284    0.7055    0.0481 C   0  0  0

+   -0.9286   -0.7055    0.0473 C   0  0  0

+    0.3445    1.4356    0.1917 C   0  0  0

+   -2.1323    1.3968   -0.0928 C   0  0  0

+    0.3442   -1.4360    0.1900 C   0  0  0

+   -2.1331   -1.3963   -0.0897 C   0  0  0

+    1.6193    0.7033    0.0266 C   0  0  0

+    0.3464    2.6253    0.4425 O   0  0  0

+   -3.3260    0.6885   -0.2334 C   0  0  0

+   -2.1420    2.7528   -0.0926 O   0  0  0

+    1.6192   -0.7036    0.0263 C   0  0  0

+    0.3460   -2.6260    0.4389 O   0  0  0

+   -3.3271   -0.6876   -0.2251 C   0  0  0

+   -2.1431   -2.7523   -0.0907 O   0  0  0

+    2.8173    1.3932   -0.1277 C   0  0  0

+    2.8171   -1.3934   -0.1290 C   0  0  0

+    4.0002    0.6915   -0.2808 C   0  0  0

+    4.0000   -0.6917   -0.2817 C   0  0  0

+   -4.2289    1.2031    0.0000 H   0  0  0

+   -2.1494    3.7920    0.0000 H   0  0  0

+   -4.2304   -1.2014    0.0000 H   0  0  0

+   -2.1508   -3.7915    0.0000 H   0  0  0

+    2.8240    2.4324    0.0000 H   0  0  0

+    2.8238   -2.4326    0.0000 H   0  0  0

+    4.9033    1.2057    0.0000 H   0  0  0

+    4.9030   -1.2060    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+ 11 16  1  0

+ 15 17  2  0

+ 16 18  2  0

+  7 11  2  0

+  9 13  2  0

+ 17 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+94-11-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+   -0.7311    0.1427    0.0243 C   0  0  0

+   -1.8114    1.0151    0.0226 C   0  0  0

+    0.5375    0.6304    0.0529 O   0  0  0

+   -0.9482   -1.2265    0.0026 C   0  0  0

+   -3.1002    0.5168   -0.0060 C   0  0  0

+   -1.5434    2.7299    0.0569 Cl  0  0  0

+    1.4141   -0.4982    0.0469 C   0  0  0

+   -2.2386   -1.7206   -0.0207 C   0  0  0

+   -3.3138   -0.8502   -0.0330 C   0  0  0

+    2.8441   -0.0237    0.0778 C   0  0  0

+   -4.9335   -1.4739   -0.0683 Cl  0  0  0

+    3.8473   -0.9156    0.0779 O   0  0  0

+    3.0876    1.1595    0.1024 O   0  0  0

+    5.2251   -0.4584    0.1077 C   0  0  0

+    6.0913   -1.4961    0.8246 C   0  0  0

+    5.7318   -0.2726   -1.3239 C   0  0  0

+   -0.1422   -1.8799    0.0000 H   0  0  0

+   -3.9080    1.1680    0.0000 H   0  0  0

+    0.5279   -1.0379    0.0000 H   0  0  0

+    1.8501   -1.4397    0.0000 H   0  0  0

+   -2.4013   -2.7454    0.0000 H   0  0  0

+    4.8831    0.5212    0.0000 H   0  0  0

+    5.2947   -2.1610    0.0000 H   0  0  0

+    6.7562   -2.2927    0.0000 H   0  0  0

+    6.8879   -0.8312    0.0000 H   0  0  0

+    6.0890   -1.2468    0.0000 H   0  0  0

+    6.7060    0.0846    0.0000 H   0  0  0

+    5.3746    0.7016    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

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+  9 11  1  0

+ 10 12  1  0

+ 10 13  2  0

+ 12 14  1  0

+ 14 15  1  0

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+  8  9  2  0

+  4 17  1  0

+  5 18  1  0

+  7 19  1  0

+  7 20  1  0

+  8 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110-46-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    1.0282   -0.5992   -0.1104 C   0  0  0

+   -0.1160    0.3126    0.3374 C   0  0  0

+    2.3630    0.0015    0.3350 C   0  0  0

+   -1.3828   -0.2574   -0.0853 O   0  0  0

+    3.5072   -0.9103   -0.1128 C   0  0  0

+    2.5360    1.3844   -0.2964 C   0  0  0

+   -2.4254    0.3166    0.1734 N   0  0  0

+   -3.4881   -0.1616   -0.1812 O   0  0  0

+    0.2560   -1.3037    0.0000 H   0  0  0

+    1.6021   -1.4728    0.0000 H   0  0  0

+    0.6562    1.0171    0.0000 H   0  0  0

+   -0.6899    1.1862    0.0000 H   0  0  0

+    3.3311    0.3958    0.0000 H   0  0  0

+    2.8558   -1.7277    0.0000 H   0  0  0

+    4.3246   -1.5617    0.0000 H   0  0  0

+    4.1586   -0.0929    0.0000 H   0  0  0

+    3.5732    1.2546    0.0000 H   0  0  0

+    2.6658    2.4216    0.0000 H   0  0  0

+    1.4988    1.5142    0.0000 H   0  0  0

+  1  2  1  0

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+  5 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  6 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+93957-55-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 58                          1 V2000

+   -2.9037   -0.0964    0.1675 C   0  0  0

+   -3.6757   -1.2231    0.7098 C   0  0  0

+   -1.7461   -0.6333   -0.3623 C   0  0  0

+   -3.2925    1.3311    0.1805 C   0  0  0

+   -2.9149   -2.3797    0.4640 C   0  0  0

+   -4.9074   -1.3228    1.3593 C   0  0  0

+   -1.7587   -1.9972   -0.1821 N   0  0  0

+   -0.6738    0.1298   -1.0143 C   0  0  0

+   -3.0396    2.1154    1.3066 C   0  0  0

+   -3.9083    1.8995   -0.9358 C   0  0  0

+   -3.4052   -3.6159    0.8754 C   0  0  0

+   -5.3697   -2.5466    1.7544 C   0  0  0

+   -0.6977   -2.9104   -0.6140 C   0  0  0

+    0.0685    0.9757   -0.3030 C   0  0  0

+   -3.4042    3.4459    1.3134 C   0  0  0

+   -4.2687    3.2306   -0.9184 C   0  0  0

+   -4.6231   -3.6920    1.5150 C   0  0  0

+   -0.1518   -3.6676    0.5982 C   0  0  0

+   -1.2644   -3.9084   -1.6259 C   0  0  0

+    1.1686    1.7587   -0.9720 C   0  0  2

+   -4.0204    4.0036    0.2049 C   0  0  0

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+    0.9122    3.1573   -0.8298 O   0  0  0

+   -4.3758    5.3070    0.2169 F   0  0  0

+    2.9815    0.0472   -0.8088 C   0  0  2

+    4.2055   -0.3896   -0.0012 C   0  0  0

+    3.3291    0.1316   -2.1923 O   0  0  0

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+    5.6436   -2.2716    0.0316 O   0  0  0

+    4.0772   -2.3006   -1.3953 O   0  0  0

+   15.1689    1.7834    1.8919 Na  0  3  0

+   -5.4992   -0.5365    0.0000 H   0  0  0

+   -0.0142   -0.6006    0.0000 H   0  0  0

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+   -5.0647   -4.5715    0.0000 H   0  0  0

+   -0.9501   -4.2431    0.0000 H   0  0  0

+    0.4237   -4.4659    0.0000 H   0  0  0

+    0.6465   -3.0921    0.0000 H   0  0  0

+   -2.1202   -3.4225    0.0000 H   0  0  0

+   -1.7503   -4.7642    0.0000 H   0  0  0

+   -0.4086   -4.3943    0.0000 H   0  0  0

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+    3.4833    1.5525    0.0000 H   0  0  0

+    2.5634    2.3994    0.0000 H   0  0  0

+    0.7347    4.1253    0.0000 H   0  0  0

+    2.2820   -0.6451    0.0000 H   0  0  0

+    5.1839   -0.2841    0.0000 H   0  0  0

+    4.3210    0.5877    0.0000 H   0  0  0

+    4.2854    0.3638    0.0000 H   0  0  0

+    3.3623   -2.9770    0.0000 H   0  0  0

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+  5  7  1  0

+ 12 17  1  0

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+ 25 53  1  0

+ 26 54  1  0

+ 26 55  1  0

+ 27 56  1  0

+ 30 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+637-92-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    0.4286   -0.6388    0.0000 O   0  0  0

+   -0.8526   -0.0058    0.0000 C   0  0  0

+    1.4048    0.4048    0.0000 C   0  0  0

+   -0.9904    0.8667   -1.2493 C   0  0  0

+   -1.9488   -1.0732    0.0000 C   0  0  0

+   -0.9904    0.8667    1.2492 C   0  0  0

+    2.8066   -0.2082    0.0000 C   0  0  0

+    1.9425    1.3320    0.0000 H   0  0  0

+    0.5444    1.0438    0.0000 H   0  0  0

+    0.0682    1.0339    0.0000 H   0  0  0

+   -1.1576    1.9253    0.0000 H   0  0  0

+   -2.0490    0.6995    0.0000 H   0  0  0

+   -2.6965   -0.3053    0.0000 H   0  0  0

+   -2.7167   -1.8209    0.0000 H   0  0  0

+   -1.2011   -1.8411    0.0000 H   0  0  0

+    0.0682    1.0339    0.0000 H   0  0  0

+   -1.1576    1.9253    0.0000 H   0  0  0

+   -2.0490    0.6995    0.0000 H   0  0  0

+    2.3772   -1.1902    0.0000 H   0  0  0

+    3.7886   -0.6376    0.0000 H   0  0  0

+    3.2360    0.7738    0.0000 H   0  0  0

+  1  2  1  0

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+  6 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  7 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1120-36-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 41                          1 V2000

+    0.5931   -0.3808   -0.1038 C   0  0  0

+   -0.6499    0.5077   -0.0234 C   0  0  0

+    1.8479    0.4846    0.0287 C   0  0  0

+   -1.9047   -0.3577   -0.1560 C   0  0  0

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+   -0.1744   -1.2280    0.0000 H   0  0  0

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+   -8.3067   -1.3308    0.0000 H   0  0  0

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+ 13 39  1  0

+ 13 40  1  0

+ 14 41  1  0

+ 14 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+476-60-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.8647    0.7327   -0.0025 C   0  0  0

+   -0.8647   -0.7327   -0.0016 C   0  0  0

+    0.3431    1.4364   -0.0023 C   0  0  0

+   -2.1046    1.4127    0.0023 C   0  0  0

+    0.3431   -1.4363    0.0000 C   0  0  0

+   -2.1045   -1.4127   -0.0019 C   0  0  0

+    1.5519    0.7332   -0.0012 C   0  0  0

+    0.3426    2.7950   -0.0036 O   0  0  0

+   -3.2645    0.6967    0.0076 C   0  0  0

+   -2.1395    2.7715    0.0021 O   0  0  0

+    1.5519   -0.7330    0.0007 C   0  0  0

+    0.3427   -2.7949    0.0012 O   0  0  0

+   -3.2645   -0.6969   -0.0030 C   0  0  0

+   -2.1393   -2.7715   -0.0016 O   0  0  0

+    2.7886    1.4111   -0.0005 C   0  0  0

+    2.7885   -1.4111    0.0018 C   0  0  0

+    3.9439    0.6976    0.0010 C   0  0  0

+    3.9439   -0.6976    0.0021 C   0  0  0

+    0.3422    3.8424    0.0000 H   0  0  0

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+ 15 17  2  0

+ 16 18  2  0

+  7 11  1  0

+  9 13  2  0

+ 17 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+491-92-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 53                          1 V2000

+    1.2287    0.2930   -0.1859 C   0  0  0

+    2.5033    0.6995    0.2695 C   0  0  0

+    0.9921   -1.0359   -0.4537 C   0  0  0

+    0.2139    1.2332   -0.3574 N   0  0  0

+    3.5184   -0.2731    0.4425 C   0  0  0

+    2.7592    1.9826    0.5370 N   0  0  0

+    1.9976   -1.9901   -0.2809 C   0  0  0

+   -0.4765    1.3390   -1.6452 C   0  0  0

+    3.2477   -1.6218    0.1618 C   0  0  0

+    4.7863    0.1378    0.8964 C   0  0  0

+    3.9382    2.3694    0.9602 C   0  0  0

+    1.7385   -3.2962   -0.5523 O   0  0  0

+   -1.9462    1.6923   -1.4084 C   0  0  0

+    0.1815    2.4332   -2.4882 C   0  0  0

+    4.9808    1.4657    1.1509 C   0  0  0

+    2.9412   -4.0201   -0.2847 C   0  0  0

+   -2.6043    0.5982   -0.5653 C   0  0  0

+   -4.0740    0.9514   -0.3284 C   0  0  0

+   -4.7057   -0.0991    0.4810 N   0  0  0

+   -5.3488    0.5734    1.6178 C   0  0  0

+   -5.7841   -0.6707   -0.3364 C   0  0  0

+   -4.8084   -0.0074    2.9261 C   0  0  0

+   -5.5686   -2.1783   -0.4830 C   0  0  0

+    0.0407   -1.3487    0.0000 H   0  0  0

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+    2.4247   -4.8782    0.0000 H   0  0  0

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+    3.4577   -3.1620    0.0000 H   0  0  0

+   -2.9362   -0.3467    0.0000 H   0  0  0

+   -1.6980    0.1720    0.0000 H   0  0  0

+   -3.7422    1.8963    0.0000 H   0  0  0

+   -4.9803    1.3776    0.0000 H   0  0  0

+   -5.0637    1.5335    0.0000 H   0  0  0

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+   -6.1484    0.2622    0.0000 H   0  0  0

+   -6.7527   -0.9254    0.0000 H   0  0  0

+   -5.5416   -0.6896    0.0000 H   0  0  0

+   -4.1262   -0.7406    0.0000 H   0  0  0

+   -4.0752    0.6748    0.0000 H   0  0  0

+   -6.5600   -2.3200    0.0000 H   0  0  0

+   -5.4269   -3.1697    0.0000 H   0  0  0

+   -4.5772   -2.0366    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+ 21 23  1  0

+  7  9  2  0

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+ 22 48  1  0

+ 22 49  1  0

+ 23 50  1  0

+ 23 51  1  0

+ 23 52  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+124-18-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 31                          1 V2000

+    0.6341   -0.4280    0.0000 C   0  0  0

+   -0.6341    0.4280    0.0000 C   0  0  0

+    1.8638    0.4823    0.0000 C   0  0  0

+   -1.8638   -0.4823    0.0000 C   0  0  0

+    3.1319   -0.3737    0.0000 C   0  0  0

+   -3.1319    0.3737    0.0000 C   0  0  0

+    4.3617    0.5366    0.0000 C   0  0  0

+   -4.3617   -0.5366    0.0000 C   0  0  0

+    5.6298   -0.3194    0.0000 C   0  0  0

+   -5.6298    0.3194    0.0000 C   0  0  0

+   -0.1113   -1.3004    0.0000 H   0  0  0

+    1.4167   -1.2672    0.0000 H   0  0  0

+    0.1113    1.3004    0.0000 H   0  0  0

+   -1.4167    1.2672    0.0000 H   0  0  0

+    2.6092    1.3547    0.0000 H   0  0  0

+    1.0812    1.3215    0.0000 H   0  0  0

+   -2.6092   -1.3547    0.0000 H   0  0  0

+   -1.0812   -1.3215    0.0000 H   0  0  0

+    2.3865   -1.2461    0.0000 H   0  0  0

+    3.9145   -1.2129    0.0000 H   0  0  0

+   -2.3865    1.2461    0.0000 H   0  0  0

+   -3.9145    1.2129    0.0000 H   0  0  0

+    5.1071    1.4090    0.0000 H   0  0  0

+    3.5791    1.3758    0.0000 H   0  0  0

+   -5.1071   -1.4090    0.0000 H   0  0  0

+   -3.5791   -1.3758    0.0000 H   0  0  0

+    4.9878   -1.2705    0.0000 H   0  0  0

+    6.5809   -0.9614    0.0000 H   0  0  0

+    6.2718    0.6317    0.0000 H   0  0  0

+   -4.9878    1.2705    0.0000 H   0  0  0

+   -6.5809    0.9614    0.0000 H   0  0  0

+   -6.2718   -0.6317    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

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+  7  9  1  0

+  8 10  1  0

+  1 11  1  0

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+  2 13  1  0

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+  3 15  1  0

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+  8 25  1  0

+  8 26  1  0

+  9 27  1  0

+  9 28  1  0

+  9 29  1  0

+ 10 30  1  0

+ 10 31  1  0

+ 10 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1825-21-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.0019   -1.4850    0.1394 C   0  0  0

+   -1.2024   -0.7894    0.1020 C   0  0  0

+    1.2002   -0.7933    0.1015 C   0  0  0

+   -0.0040   -2.8424    0.2186 O   0  0  0

+   -1.1985    0.5920    0.0271 C   0  0  0

+   -2.7080   -1.6524    0.1486 Cl  0  0  0

+    1.2004    0.5886    0.0266 C   0  0  0

+    2.7032   -1.6607    0.1487 Cl  0  0  0

+   -0.0083   -3.3344   -1.1230 C   0  0  0

+    0.0022    1.2807   -0.0106 C   0  0  0

+   -2.6997    1.4625   -0.0203 Cl  0  0  0

+    2.7043    1.4545   -0.0208 Cl  0  0  0

+    0.0048    3.0141   -0.1052 Cl  0  0  0

+   -1.0484   -3.3253    0.0000 H   0  0  0

+   -0.0174   -4.3745    0.0000 H   0  0  0

+    1.0318   -3.3435    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  7 12  1  0

+ 10 13  1  0

+  7 10  2  0

+  9 14  1  0

+  9 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+33100-27-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 35                          1 V2000

+    3.0739   -0.2669   -0.4263 C   0  0  0

+    1.8483   -0.9344    0.2007 C   0  0  0

+    3.1100    1.1115   -0.0513 O   0  0  0

+    1.7779   -2.2966   -0.2254 O   0  0  0

+    1.8446    1.4118    0.5408 C   0  0  0

+    0.7045   -2.9010    0.4988 C   0  0  0

+    1.0967    2.4176   -0.3367 C   0  0  0

+   -0.5527   -2.9187   -0.3731 C   0  0  0

+   -0.0304    2.9278    0.3783 O   0  0  0

+   -1.6586   -2.4100    0.3754 O   0  0  0

+   -1.1787    2.6939   -0.4395 C   0  0  0

+   -2.3303   -1.4710   -0.4667 C   0  0  0

+   -2.2365    1.9410    0.3700 C   0  0  0

+   -2.8042   -0.2821    0.3716 C   0  0  0

+   -2.7978    0.8998   -0.4317 O   0  0  0

+    3.3729   -1.1581    0.0000 H   0  0  0

+    4.0036   -0.1276    0.0000 H   0  0  0

+    1.5568   -0.0407    0.0000 H   0  0  0

+    0.9164   -1.0580    0.0000 H   0  0  0

+    0.9611    1.0907    0.0000 H   0  0  0

+    1.8989    0.4733    0.0000 H   0  0  0

+    0.3881   -3.7862    0.0000 H   0  0  0

+    1.4231   -3.5070    0.0000 H   0  0  0

+    1.9989    2.6815    0.0000 H   0  0  0

+    1.1627    3.3553    0.0000 H   0  0  0

+   -1.2312   -3.5694    0.0000 H   0  0  0

+   -0.1959   -3.7884    0.0000 H   0  0  0

+   -1.0072    3.6182    0.0000 H   0  0  0

+   -1.9712    3.1995    0.0000 H   0  0  0

+   -3.2684   -1.4111    0.0000 H   0  0  0

+   -2.7866   -2.2929    0.0000 H   0  0  0

+   -2.4669    2.8524    0.0000 H   0  0  0

+   -3.1694    2.0567    0.0000 H   0  0  0

+   -3.6698    0.0846    0.0000 H   0  0  0

+   -3.4760   -0.9396    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  3  5  1  0

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+ 11 28  1  0

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+ 12 30  1  0

+ 12 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+ 14 34  1  0

+ 14 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+140-56-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+    1.8343   -1.7078    0.2783 S   0  0  0

+    0.4364   -0.8260    0.3802 N   0  0  0

+    2.7402   -1.1021    1.1904 O   0  0  0

+    1.4335   -3.0709    0.3003 O   0  0  0

+    2.4215   -1.4717   -1.1059 O   0  0  0

+   -0.5424   -1.1329   -0.3165 N   0  0  0

+   -1.6969   -0.4047   -0.2325 C   0  0  0

+   -2.8014   -0.7495   -1.0173 C   0  0  0

+   -1.7772    0.6823    0.6425 C   0  0  0

+   -3.9620   -0.0147   -0.9299 C   0  0  0

+   -2.9411    1.4130    0.7251 C   0  0  0

+   -4.0369    1.0705   -0.0614 C   0  0  0

+   -5.2122    1.8115    0.0246 N   0  0  0

+   -5.2928    2.9539    0.9381 C   0  0  0

+   -6.3686    1.4488   -0.7986 C   0  0  0

+   11.1783    3.0568   -0.3263 Na  0  3  0

+   -2.9147   -1.6099    0.0000 H   0  0  0

+   -1.0338    1.1299    0.0000 H   0  0  0

+   -4.7074   -0.4591    0.0000 H   0  0  0

+   -2.8296    2.2736    0.0000 H   0  0  0

+   -4.4272    3.0150    0.0000 H   0  0  0

+   -5.3539    3.8195    0.0000 H   0  0  0

+   -6.1584    2.8928    0.0000 H   0  0  0

+   -6.6283    2.2768    0.0000 H   0  0  0

+   -7.1966    1.1891    0.0000 H   0  0  0

+   -6.1089    0.6208    0.0000 H   0  0  0

+    3.2267   -1.1480    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  2  0

+  1  5  1  0

+  2  6  2  0

+  6  7  1  0

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+  7  9  2  0

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+ 11 12  2  0

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+ 14 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+  5 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5408-55-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.9147    0.0602   -0.0032 C   0  0  0

+   -0.5160   -0.3004   -0.0025 C   0  0  0

+    0.9527    1.4618   -0.0008 C   0  0  0

+    2.0963   -0.6727   -0.0006 C   0  0  0

+   -1.2137    0.9153    0.0003 C   0  0  0

+   -1.2091   -1.5062   -0.0044 C   0  0  0

+   -0.3164    1.9255    0.0012 O   0  0  0

+    2.1838    2.1061   -0.0004 C   0  0  0

+    3.3091   -0.0155   -0.0017 C   0  0  0

+   -2.6036    0.8989    0.0015 C   0  0  0

+   -2.5881   -1.5026   -0.0035 C   0  0  0

+    3.3499    1.3694   -0.0024 C   0  0  0

+    4.5696   -0.7915    0.0015 N   0  3  0

+   -3.2808   -0.3022    0.0000 C   0  0  0

+    5.6412   -0.2125    0.0005 O   0  0  0

+    4.5353   -2.0090    0.0052 O   0  5  0

+   -4.7610   -0.3096    0.0014 N   0  3  0

+   -5.3647   -1.3675    0.0001 O   0  0  0

+   -5.3752    0.7421    0.0038 O   0  5  0

+    2.0659   -1.7114    0.0000 H   0  0  0

+   -0.6899   -2.4063    0.0000 H   0  0  0

+    2.2260    3.1444    0.0000 H   0  0  0

+   -3.1330    1.7930    0.0000 H   0  0  0

+   -3.1089   -2.4018    0.0000 H   0  0  0

+    4.2673    1.8575    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

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+  5  7  1  0

+  9 12  2  0

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+  4 20  1  0

+  6 21  1  0

+  8 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+85068-73-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+   -1.5048    0.4705   -0.1037 N   0  0  0

+   -0.6138    1.2293   -0.9851 C   0  0  0

+   -1.4325   -0.9282   -0.0705 N   0  3  0

+   -2.4671    1.1747    0.7473 C   0  0  0

+    0.7961    1.2482   -0.3912 C   0  0  0

+   -2.1732   -1.5591    0.6622 O   0  0  0

+   -0.6290   -1.5135   -0.7743 O   0  5  0

+   -3.8805    0.9653    0.2002 C   0  0  0

+    1.3288   -0.0778   -0.3864 O   0  0  0

+    2.6276    0.0049    0.1715 N   0  3  0

+    3.3048   -1.0006    0.2896 O   0  0  0

+    3.0676    1.0815    0.5332 O   0  5  0

+   -0.3630    2.1032    0.0000 H   0  0  0

+   -1.3781    1.7218    0.0000 H   0  0  0

+   -1.7573    1.7429    0.0000 H   0  0  0

+   -2.8304    2.0082    0.0000 H   0  0  0

+    1.6750    1.4812    0.0000 H   0  0  0

+    0.6726    2.1490    0.0000 H   0  0  0

+   -4.0137    1.8647    0.0000 H   0  0  0

+   -4.7799    0.8321    0.0000 H   0  0  0

+   -3.7473    0.0659    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  5 18  1  0

+  8 19  1  0

+  8 20  1  0

+  8 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+643-22-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+174175                          1 V2000

+   -8.6154   -0.0599   -1.6833 C   0  0  1

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1640-39-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+475-80-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

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+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 23 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+334-48-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 31                          1 V2000

+    0.5476   -0.6280    0.0000 C   0  0  0

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+   -5.6432    0.5840    0.0000 C   0  0  0

+   -6.9373   -0.2322    0.0000 C   0  0  0

+   -0.2607   -1.4425    0.0000 H   0  0  0

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+   -7.9079   -0.8443    0.0000 H   0  0  0

+   -6.3252   -1.2028    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 30  1  0

+ 12 31  1  0

+ 12 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+123-38-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.7054   -0.6138   -0.0774 C   0  0  0

+   -0.5346    0.0521    0.4613 C   0  0  0

+    1.8609    0.3891   -0.0840 C   0  0  0

+   -1.5250    0.1296   -0.2252 O   0  0  0

+    0.0973   -1.4767    0.0000 H   0  0  0

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+   -0.2373    1.0650    0.0000 H   0  0  0

+    2.5528   -0.4081    0.0000 H   0  0  0

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+  1  2  1  0

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+  1  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+125579-40-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 88 89                          1 V2000

+   -4.5046    0.0931   -0.9911 C   0  0  0

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+   -2.2089    2.1350   -3.3308 C   0  0  0

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+ 42 87  1  0

+ 42 88  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+19780-11-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 45                          1 V2000

+    3.6653    0.0388    0.5101 C   0  0  0

+    3.8663   -1.1727   -0.4232 C   0  0  0

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+    5.9048   -0.5861    0.5290 O   0  0  0

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+  1  2  1  0

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+ 19 43  1  0

+ 19 44  1  0

+ 19 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1629-58-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.0160    0.0479   -0.0009 C   0  0  0

+   -1.2446    0.8737    0.0011 C   0  0  0

+    1.3218    0.7066    0.0008 C   0  0  0

+   -0.0524   -1.1635    0.0010 O   0  0  0

+   -2.4617   -0.0535   -0.0013 C   0  0  0

+    2.4382   -0.0247   -0.0011 C   0  0  0

+   -0.5437    1.7174    0.0000 H   0  0  0

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+  1  2  1  0

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+  5 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2206-89-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    1.7984   -0.0541   -0.0011 C   0  0  0

+    0.6131    0.5879    0.0006 O   0  0  0

+    3.0505    0.7149    0.0004 C   0  0  0

+    1.8314   -1.2690    0.0013 O   0  0  0

+   -0.6242   -0.1720   -0.0009 C   0  0  0

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+   -1.8137    0.7903    0.0014 C   0  0  0

+   -3.3500   -0.1533   -0.0004 Cl  0  0  0

+    3.0209    1.8035    0.0000 H   0  0  0

+   -1.4004   -0.9358    0.0000 H   0  0  0

+    0.0470   -1.0296    0.0000 H   0  0  0

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+  1  2  1  0

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+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+127072-60-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+   -0.8440   -0.1839   -0.4263 C   0  0  0

+   -2.0901   -0.0587    0.2380 C   0  0  0

+    0.3139    0.0013    0.2607 C   0  0  0

+   -3.2288   -0.2409   -0.4377 C   0  0  0

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+   -5.3730    1.0037   -0.3901 C   0  0  0

+   -5.2671   -1.3426    0.1790 O   0  0  0

+    3.9446   -0.0605   -0.3648 C   0  0  0

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+    5.1178    0.1272    0.3312 C   0  0  0

+    6.3484    0.0035   -0.3248 C   0  0  0

+    7.3843    0.1693    0.2898 O   0  0  0

+   -0.8169   -1.1122    0.0000 H   0  0  0

+   -2.1173    0.8696    0.0000 H   0  0  0

+    0.2867    0.9296    0.0000 H   0  0  0

+   -3.2016   -1.1692    0.0000 H   0  0  0

+    1.5768   -1.0511    0.0000 H   0  0  0

+   -4.0938    0.6992    0.0000 H   0  0  0

+    2.6853    0.9916    0.0000 H   0  0  0

+   -4.5141    1.3569    0.0000 H   0  0  0

+   -5.5072    1.9227    0.0000 H   0  0  0

+   -5.7318   -2.1467    0.0000 H   0  0  0

+    3.9718   -0.9888    0.0000 H   0  0  0

+   -6.6250    2.0630    0.0000 H   0  0  0

+   -7.6420    1.2318    0.0000 H   0  0  0

+   -6.8108    0.2148    0.0000 H   0  0  0

+    5.0907    1.0555    0.0000 H   0  0  0

+    6.3756   -0.9248    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  2  0

+  3  5  1  0

+  4  6  1  0

+  5  7  2  0

+  6  8  1  0

+  6  9  1  0

+  7 10  1  0

+  8 11  1  0

+ 10 12  2  0

+ 12 13  1  0

+ 13 14  2  0

+  1 15  1  0

+  2 16  1  0

+  3 17  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+128-95-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.9629    0.7062    0.0461 C   0  0  0

+   -0.9630   -0.7062    0.0450 C   0  0  0

+    0.3077    1.4356    0.1901 C   0  0  0

+   -2.1699    1.3959   -0.0956 C   0  0  0

+    0.3075   -1.4361    0.1876 C   0  0  0

+   -2.1708   -1.3954   -0.0921 C   0  0  0

+    1.5825    0.7033    0.0265 C   0  0  0

+    0.3093    2.6258    0.4401 O   0  0  0

+   -3.3646    0.6824   -0.2370 C   0  0  0

+   -2.1832    2.7823   -0.0965 N   0  0  0

+    1.5824   -0.7036    0.0253 C   0  0  0

+    0.3089   -2.6266    0.4361 O   0  0  0

+   -3.3660   -0.6814   -0.2272 C   0  0  0

+   -2.1846   -2.7818   -0.0937 N   0  0  0

+    2.7808    1.3933   -0.1269 C   0  0  0

+    2.7808   -1.3934   -0.1285 C   0  0  0

+    3.9635    0.6917   -0.2793 C   0  0  0

+    3.9635   -0.6918   -0.2795 C   0  0  0

+   -4.2699    1.1968    0.0000 H   0  0  0

+   -1.2865    3.3115    0.0000 H   0  0  0

+   -3.0899    3.2942    0.0000 H   0  0  0

+   -4.2719   -1.1948    0.0000 H   0  0  0

+   -3.0915   -3.2934    0.0000 H   0  0  0

+   -1.2881   -3.3114    0.0000 H   0  0  0

+    2.7876    2.4345    0.0000 H   0  0  0

+    2.7876   -2.4346    0.0000 H   0  0  0

+    4.8683    1.2070    0.0000 H   0  0  0

+    4.8683   -1.2071    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+ 11 16  1  0

+ 15 17  2  0

+ 16 18  2  0

+  7 11  2  0

+  9 13  2  0

+ 17 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+83-79-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 55                          1 V2000

+   -1.8511    0.0565    0.3529 C   0  0  0

+   -3.2254    0.0870    0.1968 C   0  0  0

+   -1.1577    1.2352    0.0068 C   0  0  0

+   -1.2503   -1.0586    0.8188 O   0  0  0

+   -3.9007    1.2173   -0.2773 C   0  0  0

+   -4.2613   -0.9680    0.4747 C   0  0  0

+    0.3154    1.2645    0.1358 C   0  0  0

+   -1.8338    2.3660   -0.4573 C   0  0  0

+    0.0635   -1.1433    0.3034 C   0  0  0

+   -5.2281    0.9976   -0.3542 O   0  0  0

+   -3.1952    2.3829   -0.6075 C   0  0  0

+   -5.5718   -0.1406    0.4596 C   0  0  0

+    0.8963    0.0427    0.8254 C   0  0  0

+    0.9976    2.1810   -0.2726 O   0  0  0

+    0.7949   -2.4161    0.7167 C   0  0  0

+   -6.6587   -0.9337   -0.2192 C   0  0  0

+    2.3257   -0.1852    0.4150 C   0  0  0

+    1.9783   -2.5391   -0.0591 O   0  0  0

+   -6.4889   -1.3729   -1.6508 C   0  0  0

+   -7.7511   -1.2412    0.4351 C   0  0  0

+    2.7647   -1.4385    0.0248 C   0  0  0

+    3.1997    0.8901    0.4368 C   0  0  0

+    4.1067   -1.6017   -0.3298 C   0  0  0

+    4.5254    0.7260    0.0793 C   0  0  0

+    4.9795   -0.5326   -0.3042 C   0  0  0

+    5.3785    1.7859    0.1018 O   0  0  0

+    6.2821   -0.7089   -0.6530 O   0  0  0

+    4.6196    2.9179    0.5314 C   0  0  0

+    6.4359   -2.0888   -0.9910 C   0  0  0

+   -4.8624   -1.7852    0.0000 H   0  0  0

+   -3.4888   -1.6256    0.0000 H   0  0  0

+   -1.3278    3.2453    0.0000 H   0  0  0

+   -0.4726   -2.0046    0.0000 H   0  0  0

+   -3.6878    3.2698    0.0000 H   0  0  0

+   -6.3993    0.4463    0.0000 H   0  0  0

+    1.5042    0.8549    0.0000 H   0  0  0

+   -0.1703   -2.7287    0.0000 H   0  0  0

+    0.9010   -3.4250    0.0000 H   0  0  0

+   -7.4352   -1.7387    0.0000 H   0  0  0

+   -6.1231   -2.3192    0.0000 H   0  0  0

+   -5.5426   -1.0071    0.0000 H   0  0  0

+   -8.4774   -0.5329    0.0000 H   0  0  0

+   -8.0013   -2.2244    0.0000 H   0  0  0

+    2.8210    1.8313    0.0000 H   0  0  0

+    4.4854   -2.5429    0.0000 H   0  0  0

+    5.4623    3.4828    0.0000 H   0  0  0

+    4.0547    3.7606    0.0000 H   0  0  0

+    3.7769    2.3530    0.0000 H   0  0  0

+    5.4276   -2.2012    0.0000 H   0  0  0

+    6.5483   -3.0971    0.0000 H   0  0  0

+    7.4442   -1.9764    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

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+  7 14  2  0

+  9 15  1  0

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+ 17 22  1  0

+ 21 23  1  0

+ 22 24  2  0

+ 23 25  2  0

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+ 25 27  1  0

+ 26 28  1  0

+ 27 29  1  0

+  8 11  1  0

+  9 13  1  0

+ 10 12  1  0

+ 18 21  1  0

+ 24 25  1  0

+  6 30  1  0

+  6 31  1  0

+  8 32  1  0

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+ 11 34  1  0

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+ 15 37  1  0

+ 15 38  1  0

+ 19 39  1  0

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+ 20 42  1  0

+ 20 43  1  0

+ 22 44  1  0

+ 23 45  1  0

+ 28 46  1  0

+ 28 47  1  0

+ 28 48  1  0

+ 29 49  1  0

+ 29 50  1  0

+ 29 51  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+111070-55-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+   -0.4931    0.1943   -0.0041 C   0  0  0

+   -1.5825   -0.6004   -0.0041 O   0  0  0

+   -0.9170    1.4924    0.0005 C   0  0  0

+    0.9007   -0.2560   -0.0028 C   0  0  0

+   -2.6885    0.1597    0.0003 C   0  0  0

+   -2.3225    1.4587    0.0033 C   0  0  0

+    1.8668    0.6168   -0.0030 N   0  0  0

+   -4.0814   -0.3441    0.0010 N   0  3  0

+    3.1999    0.1861   -0.0017 N   0  0  0

+   -5.0128    0.4407    0.0053 O   0  0  0

+   -4.2953   -1.5432   -0.0027 O   0  5  0

+    4.2991    0.9846   -0.0017 C   0  0  0

+    3.6375   -1.1447    0.0058 N   0  0  0

+    5.3896    0.1810   -0.0004 C   0  0  0

+    4.9477   -1.1459    0.0044 C   0  0  0

+   -0.3295    2.3231    0.0000 H   0  0  0

+    1.1139   -1.2509    0.0000 H   0  0  0

+   -2.9464    2.2624    0.0000 H   0  0  0

+    4.3026    2.0021    0.0000 H   0  0  0

+    6.3594    0.4886    0.0000 H   0  0  0

+    5.5424   -1.9715    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  2  0

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+ 12 14  2  0

+ 13 15  2  0

+  5  6  2  0

+ 14 15  1  0

+  3 16  1  0

+  4 17  1  0

+  6 18  1  0

+ 12 19  1  0

+ 14 20  1  0

+ 15 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+42135-22-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.1087   -0.1579   -0.0029 C   0  0  0

+   -1.4772   -0.7376   -0.0017 C   0  0  0

+   -0.2147    1.2431   -0.0012 C   0  0  0

+    1.1468   -0.7485   -0.0002 C   0  0  0

+   -2.4097    0.3127    0.0009 C   0  0  0

+   -1.9264   -2.0509   -0.0026 C   0  0  0

+   -1.6559    1.5888    0.0013 C   0  0  0

+    0.9344    2.0246   -0.0019 C   0  0  0

+    2.2856    0.0425   -0.0017 C   0  0  0

+   -3.7709    0.0306    0.0021 C   0  0  0

+   -3.2862   -2.3187   -0.0010 C   0  0  0

+   -2.1298    2.7068    0.0036 O   0  0  0

+    2.1807    1.4195   -0.0043 C   0  0  0

+    3.6223   -0.5931    0.0012 N   0  3  0

+   -4.2029   -1.2852    0.0007 C   0  0  0

+    4.6253    0.0980   -0.0002 O   0  0  0

+    3.7193   -1.8073    0.0050 O   0  5  0

+    1.2338   -1.7855    0.0000 H   0  0  0

+   -1.2419   -2.8347    0.0000 H   0  0  0

+    0.8589    3.0625    0.0000 H   0  0  0

+   -4.4640    0.8068    0.0000 H   0  0  0

+   -3.6189   -3.3047    0.0000 H   0  0  0

+    3.0411    2.0049    0.0000 H   0  0  0

+   -5.2219   -1.4962    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  5  7  1  0

+  9 13  2  0

+ 11 15  1  0

+  4 18  1  0

+  6 19  1  0

+  8 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 13 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2940-63-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+    0.8156   -0.3190   -0.0033 C   0  0  0

+   -0.1777   -1.2268   -0.0028 C   0  0  0

+    0.4826    1.1157   -0.0019 C   0  0  0

+    2.2548   -0.7660    0.0009 C   0  0  0

+   -1.5850   -0.8134   -0.0009 C   0  0  0

+   -0.9644    1.5106    0.0001 C   0  0  0

+    1.3568    1.9570   -0.0019 O   0  0  0

+    2.3427   -2.1973    0.5342 C   0  0  0

+    2.8079   -0.7180   -1.4248 C   0  0  0

+    3.0750    0.1636    0.8976 C   0  0  0

+   -1.9464    0.4942    0.0001 C   0  0  0

+   -2.5491   -1.7621   -0.0005 O   0  0  0

+   -1.2863    2.6823    0.0018 O   0  0  0

+   -3.8030   -1.0768    0.0015 C   0  0  0

+    0.0564   -2.2388    0.0000 H   0  0  0

+    1.3059   -2.2610    0.0000 H   0  0  0

+    2.4064   -3.2341    0.0000 H   0  0  0

+    3.3795   -2.1336    0.0000 H   0  0  0

+    2.8977   -1.7528    0.0000 H   0  0  0

+    3.8427   -0.6282    0.0000 H   0  0  0

+    2.7181    0.3168    0.0000 H   0  0  0

+    3.8539   -0.5236    0.0000 H   0  0  0

+    3.7622    0.9425    0.0000 H   0  0  0

+    2.2961    0.8508    0.0000 H   0  0  0

+   -2.9530    0.7504    0.0000 H   0  0  0

+   -3.3048   -0.1653    0.0000 H   0  0  0

+   -4.7145   -0.5786    0.0000 H   0  0  0

+   -4.3012   -1.9883    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

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+  6 11  1  0

+  2 15  1  0

+  8 16  1  0

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+  9 20  1  0

+  9 21  1  0

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+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4016-14-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -1.6573   -0.0999   -0.5511 C   0  0  0

+   -2.8453   -0.6854    0.2148 C   0  0  0

+   -2.5652    0.7157    0.1923 O   0  0  0

+   -0.3762   -0.3063    0.2595 C   0  0  0

+    0.7334    0.2406   -0.4558 O   0  0  0

+    1.8935    0.0179    0.3483 C   0  0  0

+    2.5145   -1.3323   -0.0153 C   0  0  0

+    2.9111    1.1320    0.0950 C   0  0  0

+   -1.2333    0.7873    0.0000 H   0  0  0

+   -3.8284   -0.7061    0.0000 H   0  0  0

+   -2.6121   -1.6406    0.0000 H   0  0  0

+   -0.8280   -1.1796    0.0000 H   0  0  0

+    0.3123   -1.0083    0.0000 H   0  0  0

+    1.2870   -0.7560    0.0000 H   0  0  0

+    1.6212   -1.7432    0.0000 H   0  0  0

+    2.9254   -2.2256    0.0000 H   0  0  0

+    3.4078   -0.9214    0.0000 H   0  0  0

+    3.6371    0.4689    0.0000 H   0  0  0

+    3.5742    1.8580    0.0000 H   0  0  0

+    2.1851    1.7951    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  6  7  1  0

+  6  8  1  0

+  2  3  1  0

+  1  9  1  0

+  2 10  1  0

+  2 11  1  0

+  4 12  1  0

+  4 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+93793-83-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 55 55                          1 V2000

+    2.7628   -1.5697   -1.1813 C   0  0  0

+    1.8349   -0.9864   -0.3401 C   0  0  0

+    4.2014   -1.6887   -0.7485 C   0  0  0

+    2.3715   -2.0496   -2.4173 C   0  0  0

+    0.5108   -0.8776   -0.7388 C   0  0  0

+    4.2749   -2.4580    0.5008 N   0  0  0

+    1.0510   -1.9471   -2.8150 C   0  0  0

+    0.1216   -1.3553   -1.9821 C   0  0  0

+   -0.4039   -0.3046    0.0870 O   0  0  0

+    5.5902   -2.1825    1.0887 C   0  0  0

+    4.2531   -3.8756    0.1247 C   0  0  0

+   -1.6578   -0.3403   -0.5974 C   0  0  0

+    5.7449   -2.9591    2.3977 C   0  0  0

+    4.3342   -4.7455    1.3806 C   0  0  0

+   -2.7373    0.2931    0.2826 C   0  0  0

+    5.6526   -4.4602    2.1067 C   0  0  0

+   -4.0799    0.2549   -0.4502 C   0  0  0

+   -5.1135    0.8615    0.3924 N   0  0  0

+   -6.3841    0.9387   -0.0502 C   0  0  0

+   -7.4474    1.5626    0.8165 C   0  0  0

+   -6.6719    0.5060   -1.1461 O   0  0  0

+   -8.7215    1.5263    0.1211 O   0  0  0

+   -9.8197    2.0303    0.7056 C   0  0  0

+  -11.1421    1.9927   -0.0161 C   0  0  0

+   -9.7480    2.5142    1.8105 O   0  0  0

+   13.5004    6.1579    0.0778 Cl  0  0  0

+    2.1294   -0.1025    0.0000 H   0  0  0

+    5.1325   -1.6552    0.0000 H   0  0  0

+    4.2231   -0.7573    0.0000 H   0  0  0

+    2.7383   -2.9060    0.0000 H   0  0  0

+    0.7560   -2.8308    0.0000 H   0  0  0

+   -0.7982   -1.5038    0.0000 H   0  0  0

+    6.5033   -1.9975    0.0000 H   0  0  0

+    5.4022   -1.2700    0.0000 H   0  0  0

+    3.4368   -3.4266    0.0000 H   0  0  0

+    3.4740   -4.3865    0.0000 H   0  0  0

+   -2.3686   -0.9426    0.0000 H   0  0  0

+   -1.3246   -1.2104    0.0000 H   0  0  0

+    6.5630   -3.4049    0.0000 H   0  0  0

+    6.4954   -2.4070    0.0000 H   0  0  0

+    3.4108   -4.8691    0.0000 H   0  0  0

+    4.4946   -5.6632    0.0000 H   0  0  0

+   -2.0265    0.8954    0.0000 H   0  0  0

+   -3.0705    1.1632    0.0000 H   0  0  0

+    5.7656   -5.3850    0.0000 H   0  0  0

+    6.5838   -4.4322    0.0000 H   0  0  0

+   -4.7907   -0.3473    0.0000 H   0  0  0

+   -3.7468   -0.6152    0.0000 H   0  0  0

+   -4.8420    1.7527    0.0000 H   0  0  0

+   -6.7366    2.1649    0.0000 H   0  0  0

+   -7.7806    2.4327    0.0000 H   0  0  0

+  -11.1686    2.9240    0.0000 H   0  0  0

+  -12.0734    1.9662    0.0000 H   0  0  0

+  -11.1156    1.0614    0.0000 H   0  0  0

+   14.4321    6.1579    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  6 11  1  0

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+ 10 13  1  0

+ 11 14  1  0

+ 12 15  1  0

+ 13 16  1  0

+ 15 17  1  0

+ 17 18  1  0

+ 18 19  1  0

+ 19 20  1  0

+ 19 21  2  0

+ 20 22  1  0

+ 22 23  1  0

+ 23 24  1  0

+ 23 25  2  0

+  7  8  2  0

+ 14 16  1  0

+  2 27  1  0

+  3 28  1  0

+  3 29  1  0

+  4 30  1  0

+  7 31  1  0

+  8 32  1  0

+ 10 33  1  0

+ 10 34  1  0

+ 11 35  1  0

+ 11 36  1  0

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+ 20 50  1  0

+ 20 51  1  0

+ 24 52  1  0

+ 24 53  1  0

+ 24 54  1  0

+ 26 55  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95-46-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    1.0329    0.9910    0.0018 C   0  0  0

+    0.3140   -0.1905    0.0005 C   0  0  0

+    2.4149    0.9590    0.0016 C   0  0  0

+    0.3097    2.3132   -0.0027 C   0  0  0

+    0.9784   -1.4040   -0.0011 C   0  0  0

+   -1.5765   -0.1473    0.0002 Br  0  0  0

+    3.0783   -0.2536    0.0001 C   0  0  0

+    2.3600   -1.4350   -0.0013 C   0  0  0

+    2.9540    1.8450    0.0000 H   0  0  0

+    1.2196    2.8109    0.0000 H   0  0  0

+   -0.1880    3.2231    0.0000 H   0  0  0

+   -0.6002    1.8155    0.0000 H   0  0  0

+    0.4397   -2.2903    0.0000 H   0  0  0

+    4.1151   -0.2773    0.0000 H   0  0  0

+    2.8582   -2.3446    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  7 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16757-81-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.0806   -0.1222   -0.0013 C   0  0  0

+   -1.4370    0.2486   -0.0010 C   0  0  0

+    0.9158    0.8702    0.0000 C   0  0  0

+    0.2843   -1.5397    0.0031 C   0  0  0

+   -2.4434   -0.7428   -0.0019 C   0  0  0

+   -1.7827    1.6197    0.0007 C   0  0  0

+    2.3158    0.4500   -0.0004 C   0  0  0

+    0.5471    2.2285    0.0021 C   0  0  0

+    1.6200   -1.9051    0.0024 C   0  0  0

+   -0.7820   -2.5419    0.0077 C   0  0  0

+   -3.7819   -0.3446   -0.0015 C   0  0  0

+   -2.0766   -2.1567   -0.0027 C   0  0  0

+   -0.7594    2.5940    0.0016 C   0  0  0

+   -3.1363    1.9771    0.0011 C   0  0  0

+    2.6325   -0.9318   -0.0019 C   0  0  0

+    3.3489    1.3953    0.0003 C   0  0  0

+   -4.1090    0.9993   -0.0008 C   0  0  0

+   -4.8740   -1.3830   -0.0025 C   0  0  0

+    3.9868   -1.3213   -0.0027 C   0  0  0

+    4.6476    0.9814   -0.0004 C   0  0  0

+    4.9640   -0.3749   -0.0019 C   0  0  0

+    1.2957    2.9713    0.0000 H   0  0  0

+    1.8802   -2.9271    0.0000 H   0  0  0

+   -0.5389   -3.5681    0.0000 H   0  0  0

+   -2.8354   -2.8891    0.0000 H   0  0  0

+   -1.0142    3.6174    0.0000 H   0  0  0

+   -3.4124    2.9949    0.0000 H   0  0  0

+    3.1226    2.4254    0.0000 H   0  0  0

+   -5.1249    1.2826    0.0000 H   0  0  0

+   -5.6007   -0.6187    0.0000 H   0  0  0

+   -5.6383   -2.1097    0.0000 H   0  0  0

+   -4.1473   -2.1473    0.0000 H   0  0  0

+    4.2423   -2.3445    0.0000 H   0  0  0

+    5.4223    1.6970    0.0000 H   0  0  0

+    5.9758   -0.6725    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+  7 16  1  0

+ 11 17  2  0

+ 11 18  1  0

+ 15 19  1  0

+ 16 20  2  0

+ 19 21  2  0

+  8 13  2  0

+  9 15  1  0

+ 10 12  2  0

+ 14 17  1  0

+ 20 21  1  0

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+ 16 28  1  0

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+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+71382-50-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 39                          1 V2000

+   -0.2051    0.1002    0.0772 C   0  0  0

+   -1.6220   -0.2715    0.0730 C   0  0  0

+    0.2129    1.4414    0.1700 C   0  0  0

+    0.7550   -0.9273   -0.0090 C   0  0  0

+   -2.6432    0.6793    0.1596 C   0  0  0

+   -1.9662   -1.6415   -0.0225 C   0  0  0

+   -0.8189    2.5435    0.2694 C   0  0  0

+    1.5253    1.7756    0.1732 C   0  0  0

+    2.1749   -0.5698   -0.0054 C   0  0  0

+    0.3538   -2.2722   -0.0965 C   0  0  0

+   -2.3024    2.1470    0.2617 C   0  0  0

+   -3.9490    0.2873    0.1518 C   0  0  0

+   -0.9522   -2.6189   -0.1123 C   0  0  0

+   -3.3194   -2.0139   -0.0274 C   0  0  0

+   -1.6148    2.5720   -0.9649 N   0  0  0

+    2.5338    0.7946    0.0844 C   0  0  0

+    3.1734   -1.5446   -0.0879 C   0  0  0

+   -4.2874   -1.0589    0.0582 C   0  0  0

+    3.8924    1.1463    0.0884 C   0  0  0

+    4.4855   -1.1694   -0.0818 C   0  0  0

+    4.8424    0.1725    0.0016 C   0  0  0

+   -0.3829    3.5015    0.0000 H   0  0  0

+    1.7970    2.7925    0.0000 H   0  0  0

+    1.0867   -3.0277    0.0000 H   0  0  0

+   -3.1574    2.7609    0.0000 H   0  0  0

+   -4.7100    1.0145    0.0000 H   0  0  0

+   -1.2165   -3.6378    0.0000 H   0  0  0

+   -3.5849   -3.0324    0.0000 H   0  0  0

+   -1.8843    3.5895    0.0000 H   0  0  0

+    2.9156   -2.5651    0.0000 H   0  0  0

+   -5.3010   -1.3426    0.0000 H   0  0  0

+    4.1754    2.1601    0.0000 H   0  0  0

+    5.2367   -1.9067    0.0000 H   0  0  0

+    5.8605    0.4396    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 12 18  1  0

+ 16 19  1  0

+ 17 20  2  0

+ 19 21  2  0

+  7 11  1  0

+  9 16  2  0

+ 10 13  2  0

+ 11 15  1  0

+ 14 18  2  0

+ 20 21  1  0

+  7 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+59863-59-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -1.0332    0.3039    0.4648 C   0  0  0

+   -0.4899   -0.6924   -0.5804 C   0  0  0

+   -0.0126    1.4622    0.4795 C   0  0  0

+   -2.6383    0.9240   -0.0736 Cl  0  0  0

+    0.8115   -0.0489   -1.1057 C   0  0  0

+   -0.1031   -2.2580    0.2259 Cl  0  0  0

+    1.2455    0.8584   -0.0179 N   0  0  0

+    2.4464    1.0740    0.4008 N   0  0  0

+    3.3848    0.4944   -0.1159 O   0  0  0

+   -1.7234   -0.4829    0.0000 H   0  0  0

+   -1.4654   -1.0716    0.0000 H   0  0  0

+    0.5247    2.3604    0.0000 H   0  0  0

+   -0.8579    2.0794    0.0000 H   0  0  0

+    0.9756   -1.0826    0.0000 H   0  0  0

+    1.8472   -0.1995    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  7  8  1  0

+  8  9  2  0

+  5  7  1  0

+  1 10  1  0

+  2 11  1  0

+  3 12  1  0

+  3 13  1  0

+  5 14  1  0

+  5 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+54-85-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.2036    0.0977   -0.0010 C   0  0  0

+   -1.2666    0.2803   -0.0002 C   0  0  0

+    1.0642    1.1993    0.0004 C   0  0  0

+    0.7688   -1.1813    0.0028 C   0  0  0

+   -2.0792   -0.7950   -0.0015 N   0  0  0

+   -1.7399    1.3995    0.0016 O   0  0  0

+    2.4289    0.9832   -0.0005 C   0  0  0

+    2.1445   -1.3055    0.0019 C   0  0  0

+   -3.4348   -0.6267   -0.0008 N   0  0  0

+    2.9204   -0.2397   -0.0025 N   0  0  0

+    0.6866    2.1578    0.0000 H   0  0  0

+    0.1682   -2.0184    0.0000 H   0  0  0

+   -1.6779   -1.7439    0.0000 H   0  0  0

+    3.0710    1.7889    0.0000 H   0  0  0

+    2.5700   -2.2438    0.0000 H   0  0  0

+   -3.8361    0.3222    0.0000 H   0  0  0

+   -4.0559   -1.4486    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  4 12  1  0

+  5 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+491-26-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    0.6831   -0.2697    0.3450 C   0  0  0

+   -0.7746   -0.4550    0.6796 C   0  0  1

+    1.6360   -0.2377    1.3519 C   0  0  0

+    1.0875   -0.1353   -0.9694 C   0  0  0

+   -1.5667    0.6433    0.0963 N   0  3  0

+   -1.2922   -1.7706    0.0610 C   0  0  0

+    2.9650   -0.0652    0.9973 C   0  0  0

+    2.3613    0.0272   -1.2700 N   0  0  0

+   -2.5290    0.0691   -0.8681 C   0  0  0

+   -2.2941    1.3475    1.1606 C   0  0  0

+   -0.6780    1.5789   -0.5931 O   0  5  0

+   -2.7232   -1.3972   -0.4077 C   0  0  0

+    3.2938    0.0683   -0.3386 C   0  0  0

+   -1.7325   -0.5754    0.0000 H   0  0  0

+    1.7144   -1.2000    0.0000 H   0  0  0

+    0.8732    0.8061    0.0000 H   0  0  0

+   -1.5730   -2.6943    0.0000 H   0  0  0

+   -0.3804   -2.0880    0.0000 H   0  0  0

+    3.2108   -0.9988    0.0000 H   0  0  0

+   -2.8279    0.9871    0.0000 H   0  0  0

+   -3.4904   -0.0192    0.0000 H   0  0  0

+   -1.6226    2.0411    0.0000 H   0  0  0

+   -2.9877    2.0190    0.0000 H   0  0  0

+   -2.9656    0.6539    0.0000 H   0  0  0

+   -3.6743   -1.2311    0.0000 H   0  0  0

+   -2.9283   -2.3406    0.0000 H   0  0  0

+    4.2370    0.2741    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  3  7  2  0

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+  9 20  1  0

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+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+92078-92-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.5960   -0.3925    0.0000 N   0  0  0

+   -0.3586    0.3989    0.0000 N   0  0  0

+    1.9696    0.1168    0.0000 C   0  0  0

+   -1.6863   -0.0933    0.0000 O   0  0  0

+    2.3388   -0.8790    0.0000 H   0  0  0

+    2.9654    0.4860    0.0000 H   0  0  0

+    1.6004    1.1126    0.0000 H   0  0  0

+   -2.6821   -0.4625    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+90147-18-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+   -1.0753    0.0580   -0.0041 C   0  0  0

+   -2.2257   -0.6476   -0.0035 O   0  0  0

+   -1.4030    1.3985   -0.0012 C   0  0  0

+    0.2335   -0.4807   -0.0019 C   0  0  0

+   -3.2665    0.1965   -0.0004 C   0  0  0

+   -2.8042    1.4668    0.0012 C   0  0  0

+    1.3086    0.3482   -0.0028 C   0  0  0

+   -4.6932   -0.1986    0.0016 N   0  3  0

+    2.6152   -0.1896   -0.0006 C   0  0  0

+   -5.5616    0.6554    0.0045 O   0  0  0

+   -4.9986   -1.3777    0.0004 O   0  5  0

+    3.6843    0.6346   -0.0014 O   0  0  0

+    2.7768   -1.3959    0.0021 O   0  0  0

+    4.8467   -0.1966    0.0013 C   0  0  0

+    6.1006    0.6801    0.0004 C   0  0  0

+    7.3451   -0.2100    0.0033 C   0  0  0

+   -0.7497    2.1903    0.0000 H   0  0  0

+    0.3698   -1.4982    0.0000 H   0  0  0

+   -3.3724    2.3218    0.0000 H   0  0  0

+    1.1723    1.3657    0.0000 H   0  0  0

+    4.1590   -0.9588    0.0000 H   0  0  0

+    5.5263   -0.9660    0.0000 H   0  0  0

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+  1  2  1  0

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+  8 10  2  0

+  8 11  1  0

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+ 15 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10125-76-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -0.1521    0.0841   -0.0287 C   0  0  0

+   -1.6294    0.0022   -0.0049 C   0  0  0

+    0.4736    1.2769   -0.4098 C   0  0  0

+    0.6132   -1.0295    0.3354 C   0  0  0

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+   -3.6521   -1.2246   -0.4203 C   0  0  0

+   -3.7604    0.9965    0.4836 C   0  0  0

+    2.6109    0.2372   -0.0732 C   0  0  0

+   -4.3941   -0.1514    0.0405 C   0  0  0

+    3.9428    0.3109   -0.0951 N   0  0  0

+    4.6115   -0.6583    0.2164 O   0  0  0

+   -0.0767    2.1279    0.0000 H   0  0  0

+    0.1641   -1.9380    0.0000 H   0  0  0

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+    2.5169   -1.8162    0.0000 H   0  0  0

+   -4.0998   -2.1338    0.0000 H   0  0  0

+   -4.3015    1.8533    0.0000 H   0  0  0

+   -5.4062   -0.2023    0.0000 H   0  0  0

+  1  2  1  0

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+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+56211-40-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 45                          1 V2000

+   -0.1328   -1.4356    0.1570 C   0  0  0

+    0.6475   -1.1367   -0.9597 C   0  0  0

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+ 24 43  1  0

+ 24 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+54854-14-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 63 66                          1 V2000

+    0.0909   -0.3668    0.7743 C   0  0  0

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+    2.2499    2.4421   -0.3330 C   0  0  0

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+ 33 62  1  0

+ 33 63  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+70644-19-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.5934   -0.2698   -0.0016 C   0  0  0

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+ 21 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13177-32-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+   -1.9275   -0.0212    0.0025 C   0  0  0

+   -0.9082   -1.0696    0.0034 C   0  0  0

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+    4.0300   -0.2982   -0.0016 N   0  3  0

+    4.9315    0.5208   -0.0023 O   0  0  0

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+ 14 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+129-09-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 54                          1 V2000

+   -1.4496    0.0869   -0.3127 C   0  0  0

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+    4.1427    0.9445   -0.0937 S   0  0  0

+   -9.1415    0.8501    0.5603 C   0  0  0

+   -8.7706   -1.5123    0.3540 C   0  0  0

+    4.8065   -1.3954    0.1304 N   0  0  0

+    5.4603   -0.2474    0.1250 C   0  0  0

+   -9.6322   -0.4434    0.5247 C   0  0  0

+    6.9121   -0.0078    0.2642 C   0  0  0

+    7.7874   -1.0826    0.4281 C   0  0  0

+    7.4146    1.2943    0.2267 C   0  0  0

+    9.1415   -0.8519    0.5575 C   0  0  0

+    8.7705    1.5109    0.3573 C   0  0  0

+    9.6322    0.4412    0.5252 C   0  0  0

+   -0.7536    3.3785    0.0000 H   0  0  0

+   -3.1433    3.5834    0.0000 H   0  0  0

+    0.7542   -3.3765    0.0000 H   0  0  0

+    3.1437   -3.5809    0.0000 H   0  0  0

+   -7.4226    2.0544    0.0000 H   0  0  0

+   -6.7601   -2.1029    0.0000 H   0  0  0

+   -9.8021    1.6527    0.0000 H   0  0  0

+   -9.1434   -2.4826    0.0000 H   0  0  0

+  -10.6588   -0.6069    0.0000 H   0  0  0

+    7.4219   -2.0557    0.0000 H   0  0  0

+    6.7606    2.1023    0.0000 H   0  0  0

+    9.8019   -1.6546    0.0000 H   0  0  0

+    9.1436    2.4811    0.0000 H   0  0  0

+   10.6588    0.6045    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  7 14  1  0

+  7 15  2  0

+  9 16  2  0

+ 13 17  1  0

+ 14 18  2  0

+ 16 19  1  0

+ 17 20  1  0

+ 17 21  2  0

+ 18 22  1  0

+ 18 23  1  0

+ 20 24  2  0

+ 21 25  1  0

+ 22 26  1  0

+ 23 27  1  0

+ 24 28  1  0

+ 27 29  1  0

+ 29 30  2  0

+ 29 31  1  0

+ 30 32  1  0

+ 31 33  2  0

+ 32 34  2  0

+  8 12  1  0

+  9 14  1  0

+ 11 13  2  0

+ 19 22  2  0

+ 25 28  2  0

+ 26 27  2  0

+ 33 34  1  0

+  8 35  1  0

+ 12 36  1  0

+ 16 37  1  0

+ 19 38  1  0

+ 20 39  1  0

+ 21 40  1  0

+ 24 41  1  0

+ 25 42  1  0

+ 28 43  1  0

+ 30 44  1  0

+ 31 45  1  0

+ 32 46  1  0

+ 33 47  1  0

+ 34 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+111901-41-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+   -1.1485   -0.4094    0.0959 C   0  0  0

+   -2.0915   -1.5765    0.1280 C   0  0  2

+    0.2366   -0.6450    0.0512 C   0  0  0

+   -1.6093    0.8728    0.1150 C   0  0  0

+   -3.5143   -1.2970   -0.3153 C   0  0  1

+   -3.1578   -1.4052    1.0640 O   0  0  0

+    1.1262    0.4511    0.0332 C   0  0  0

+    0.7442   -1.9651    0.0246 C   0  0  0

+   -3.0935    1.1325    0.1542 C   0  0  1

+   -0.7285    1.9502    0.0960 C   0  0  0

+   -3.8074    0.1288   -0.7503 C   0  0  1

+    2.5678    0.1884   -0.0065 C   0  0  0

+    0.6213    1.7525    0.0544 C   0  0  0

+    2.0701   -2.2073   -0.0119 C   0  0  0

+   -3.5664    0.9918    1.4953 O   0  0  0

+   -3.3804    0.3118   -2.1016 O   0  0  0

+    3.0125   -1.1528   -0.0269 C   0  0  0

+    3.4999    1.2276   -0.0238 C   0  0  0

+    1.5603    2.9310    0.0349 C   0  0  0

+    4.3894   -1.4152   -0.0612 C   0  0  0

+    4.8344    0.9389   -0.0590 C   0  0  0

+    5.2761   -0.3788   -0.0764 C   0  0  0

+   -1.7169   -2.5541    0.0000 H   0  0  0

+   -4.2878   -2.0025    0.0000 H   0  0  0

+    0.0760   -2.7711    0.0000 H   0  0  0

+   -3.1542    2.1777    0.0000 H   0  0  0

+   -1.1071    2.9263    0.0000 H   0  0  0

+   -4.8318    0.3447    0.0000 H   0  0  0

+    2.4098   -3.1976    0.0000 H   0  0  0

+   -4.5699    0.6932    0.0000 H   0  0  0

+   -2.4181    0.7242    0.0000 H   0  0  0

+    3.1772    2.2236    0.0000 H   0  0  0

+    2.3791    2.2786    0.0000 H   0  0  0

+    2.2127    3.7498    0.0000 H   0  0  0

+    0.7415    3.5834    0.0000 H   0  0  0

+    4.7360   -2.4031    0.0000 H   0  0  0

+    5.5327    1.7189    0.0000 H   0  0  0

+    6.3038   -0.5787    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  7 12  1  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 11 16  1  0

+ 12 17  2  0

+ 12 18  1  0

+ 13 19  1  0

+ 17 20  1  0

+ 18 21  2  0

+ 20 22  2  0

+  5  6  1  0

+  9 11  1  0

+ 10 13  2  0

+ 14 17  1  0

+ 21 22  1  0

+  2 23  1  0

+  5 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5845-67-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -0.1327    0.3353    0.3636 C   0  0  1

+    0.1283   -1.1266    0.1589 C   0  0  0

+    1.0369    1.1341    0.0235 N   0  0  0

+   -1.3160    0.7685   -0.5041 C   0  0  0

+    1.3614   -1.6383    0.0955 N   0  0  0

+   -0.8186   -1.8760    0.0458 O   0  0  0

+    2.2697    0.6222   -0.0444 C   0  0  0

+   -2.6202    0.2872    0.1349 C   0  0  0

+    2.5623   -0.8236    0.2215 C   0  0  0

+    3.1895    1.3578   -0.3338 O   0  0  0

+   -3.2887    1.4516    0.8684 C   0  0  0

+   -3.5590   -0.2360   -0.9540 C   0  0  0

+   -0.2570    1.3317    0.0000 H   0  0  0

+    0.9338    2.1329    0.0000 H   0  0  0

+   -0.7166    1.5741    0.0000 H   0  0  0

+   -1.9175    1.5725    0.0000 H   0  0  0

+    1.4630   -2.6373    0.0000 H   0  0  0

+   -2.2007   -0.6251    0.0000 H   0  0  0

+    3.0116   -1.7216    0.0000 H   0  0  0

+    3.5117   -0.4965    0.0000 H   0  0  0

+   -2.4179    1.9516    0.0000 H   0  0  0

+   -3.7887    2.3224    0.0000 H   0  0  0

+   -4.1595    0.9516    0.0000 H   0  0  0

+   -4.0478    0.6411    0.0000 H   0  0  0

+   -4.4361   -0.7248    0.0000 H   0  0  0

+   -3.0702   -1.1131    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  7 10  2  0

+  8 11  1  0

+  8 12  1  0

+  7  9  1  0

+  1 13  1  0

+  3 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+141691-41-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+    0.6024    0.6480    0.0019 C   0  0  0

+    0.1898   -0.6965   -0.0003 C   0  0  0

+    1.9851    0.6253    0.0018 N   0  0  0

+   -0.3407    1.6678   -0.0015 C   0  0  0

+   -1.1710   -0.9979   -0.0004 C   0  0  0

+    1.3149   -1.4601   -0.0016 N   0  0  0

+    2.3704   -0.6851   -0.0004 C   0  0  0

+    2.8724    1.7910    0.0033 C   0  0  0

+   -1.6735    1.3703   -0.0069 C   0  0  0

+   -2.1028    0.0369    0.0017 C   0  0  0

+    3.6767   -1.1264   -0.0011 N   0  0  0

+   -3.5031   -0.2628    0.0017 C   0  0  0

+   -4.6140   -0.5005    0.0017 N   0  0  0

+   -0.0311    2.6601    0.0000 H   0  0  0

+   -1.4880   -1.9879    0.0000 H   0  0  0

+    3.6995    1.1614    0.0000 H   0  0  0

+    3.5020    2.6181    0.0000 H   0  0  0

+    2.0453    2.4206    0.0000 H   0  0  0

+   -2.3740    2.1383    0.0000 H   0  0  0

+    3.8810   -2.1456    0.0000 H   0  0  0

+    4.4572   -0.4399    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  7 11  1  0

+ 10 12  1  0

+ 12 13  3  0

+  6  7  2  0

+  9 10  1  0

+  4 14  1  0

+  5 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+580-18-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.3202    0.6455   -0.0028 C   0  0  0

+   -0.5469   -0.7536   -0.0009 C   0  0  0

+    1.0030    1.1234   -0.0024 C   0  0  0

+   -1.4144    1.5257    0.0007 C   0  0  0

+    0.4903   -1.5972    0.0017 N   0  0  0

+   -1.8689   -1.2312   -0.0014 C   0  0  0

+    2.0210    0.2065   -0.0001 C   0  0  0

+   -2.6807    1.0253    0.0058 C   0  0  0

+    1.7255   -1.1604    0.0026 C   0  0  0

+   -2.9058   -0.3496   -0.0036 C   0  0  0

+    3.3143    0.6242    0.0001 O   0  0  0

+    1.2021    2.1403    0.0000 H   0  0  0

+   -1.2590    2.5502    0.0000 H   0  0  0

+   -2.0534   -2.2509    0.0000 H   0  0  0

+   -3.4875    1.6756    0.0000 H   0  0  0

+    2.5032   -1.8451    0.0000 H   0  0  0

+   -3.8785   -0.7068    0.0000 H   0  0  0

+    4.3004    0.9427    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  7  9  1  0

+  8 10  2  0

+  3 12  1  0

+  4 13  1  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6926-44-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.3832    0.4592   -0.8319 C   0  0  0

+   -1.3165    0.4070    0.3794 C   0  0  0

+    1.0279    0.1662   -0.3917 C   0  0  0

+   -2.6883    0.6919   -0.0485 N   0  0  0

+    1.4923   -1.1356   -0.3810 C   0  0  0

+    1.8599    1.2001   -0.0040 C   0  0  0

+   -3.4971   -0.0721    0.1117 N   0  3  0

+    2.7869   -1.4044    0.0228 C   0  0  0

+    3.1542    0.9313    0.3997 C   0  0  0

+   -4.3059   -0.8360    0.2719 N   0  5  0

+    3.6168   -0.3715    0.4159 C   0  0  0

+    0.2114    1.2554    0.0000 H   0  0  0

+   -0.8532    1.3348    0.0000 H   0  0  0

+   -1.9111   -0.3892    0.0000 H   0  0  0

+   -0.8465   -0.4686    0.0000 H   0  0  0

+    0.8397   -1.8850    0.0000 H   0  0  0

+    1.5246    2.1356    0.0000 H   0  0  0

+    3.1226   -2.3397    0.0000 H   0  0  0

+    3.8074    1.6802    0.0000 H   0  0  0

+    4.5966   -0.5375    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  2  0

+  8  5  1  0

+  9  6  2  0

+ 10  7  2  0

+ 11  8  2  0

+  9 11  1  0

+  1 12  1  0

+  1 13  1  0

+  2 14  1  0

+  2 15  1  0

+  5 16  1  0

+  6 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2498-77-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.2569    0.0862   -0.0018 C   0  0  0

+   -1.7008   -0.1906   -0.0010 C   0  0  0

+    0.1898    1.4804   -0.0006 C   0  0  0

+    0.6653   -0.9468    0.0019 C   0  0  0

+   -2.6096    0.8882    0.0010 C   0  0  0

+   -2.1802   -1.5015   -0.0017 C   0  0  0

+    1.5477    1.7783   -0.0008 C   0  0  0

+   -0.8075    2.5495    0.0015 C   0  0  0

+    2.0324   -0.6533    0.0010 C   0  0  0

+   -2.1233    2.2643    0.0017 C   0  0  0

+   -3.9861    0.6222    0.0018 C   0  0  0

+   -3.5377   -1.7303   -0.0005 C   0  0  0

+   -1.2168   -2.6603   -0.0044 C   0  0  0

+    2.4828    0.7404   -0.0023 C   0  0  0

+    2.9987   -1.6788    0.0054 C   0  0  0

+   -4.4318   -0.6674    0.0007 C   0  0  0

+    3.8675    1.0052   -0.0026 C   0  0  0

+    4.3187   -1.3560    0.0049 C   0  0  0

+    4.7478   -0.0298   -0.0041 C   0  0  0

+    0.3403   -1.9434    0.0000 H   0  0  0

+    1.8682    2.7763    0.0000 H   0  0  0

+   -0.4944    3.5499    0.0000 H   0  0  0

+   -2.8163    3.0508    0.0000 H   0  0  0

+   -4.6729    1.4141    0.0000 H   0  0  0

+   -3.8993   -2.7142    0.0000 H   0  0  0

+   -2.0228   -3.3304    0.0000 H   0  0  0

+   -0.5467   -3.4663    0.0000 H   0  0  0

+   -0.4108   -1.9902    0.0000 H   0  0  0

+    2.7013   -2.6840    0.0000 H   0  0  0

+   -5.4625   -0.8585    0.0000 H   0  0  0

+    4.2156    1.9939    0.0000 H   0  0  0

+    5.0323   -2.1238    0.0000 H   0  0  0

+    5.7760    0.1743    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

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+ 14 17  1  0

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+ 17 19  2  0

+  8 10  2  0

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+ 12 16  1  0

+ 18 19  1  0

+  4 20  1  0

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+  8 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88-51-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    2.3790   -0.1498    0.0000 S   0  0  0

+    0.6211   -0.0292    0.0009 C   0  0  0

+    2.7336   -1.6298    0.0195 O   0  0  0

+    2.7983    0.3310   -1.2698 O   0  0  0

+    2.8020    0.3651    1.2550 O   0  0  0

+    0.0099    1.2185   -0.0022 C   0  0  0

+   -0.1500   -1.1747   -0.0011 C   0  0  0

+   -1.3758    1.3097   -0.0020 C   0  0  0

+    0.7875    2.3787   -0.0051 N   0  0  0

+   -1.5297   -1.0816   -0.0008 C   0  0  0

+   -2.1423    0.1593    0.0014 C   0  0  0

+   -2.3679   -2.3340   -0.0030 C   0  0  0

+   -3.8747    0.2714    0.0023 Cl  0  0  0

+    2.9763   -2.6427    0.0000 H   0  0  0

+    0.3081   -2.1100    0.0000 H   0  0  0

+   -1.8369    2.2436    0.0000 H   0  0  0

+    1.8267    2.3091    0.0000 H   0  0  0

+    0.3282    3.3135    0.0000 H   0  0  0

+   -3.2335   -1.7547    0.0000 H   0  0  0

+   -2.9472   -3.1996    0.0000 H   0  0  0

+   -1.5023   -2.9133    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  1  0

+  2  7  2  0

+  6  8  2  0

+  6  9  1  0

+  7 10  1  0

+  8 11  1  0

+ 10 12  1  0

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+ 10 11  2  0

+  3 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+  9 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5116-24-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    0.9046   -0.8433    0.4563 C   0  0  2

+   -0.5316   -0.6129    0.2817 N   0  0  0

+    1.5772    0.4224    0.6333 O   0  0  0

+    1.4950   -1.4252   -0.8472 C   0  0  0

+   -0.9866    0.6466    0.0004 C   0  0  0

+   -1.3903   -1.6425    0.3940 C   0  0  0

+    2.9526    0.1768    0.2675 C   0  0  1

+    2.8733   -0.7387   -0.9743 C   0  0  1

+   -2.3103    0.8589   -0.1606 C   0  0  0

+   -2.7146   -1.4591    0.2384 N   0  0  0

+   -0.9639   -2.7545    0.6392 O   0  0  0

+    3.6224    1.4982   -0.1150 C   0  0  0

+    3.9049   -1.7251   -0.9056 O   0  0  0

+   -3.2034   -0.2323   -0.0340 C   0  0  0

+   -2.8302    2.2390   -0.4703 C   0  0  0

+    3.6153    2.3790    1.0102 O   0  0  0

+   -4.4015   -0.0654   -0.1745 O   0  0  0

+   -1.7356    3.1547   -0.5447 O   0  0  0

+    0.4505   -1.7404    0.0000 H   0  0  0

+    0.7147   -2.0594    0.0000 H   0  0  0

+    2.0395   -2.2705    0.0000 H   0  0  0

+   -0.3453    1.4211    0.0000 H   0  0  0

+    3.9196   -0.0989    0.0000 H   0  0  0

+    3.8141   -0.3838    0.0000 H   0  0  0

+   -3.3348   -2.2506    0.0000 H   0  0  0

+    4.2983    0.7537    0.0000 H   0  0  0

+    4.5589    1.8642    0.0000 H   0  0  0

+    4.6316   -2.4200    0.0000 H   0  0  0

+   -3.3850    3.0776    0.0000 H   0  0  0

+   -3.7256    1.7815    0.0000 H   0  0  0

+    3.6072    3.3845    0.0000 H   0  0  0

+   -0.9644    3.7999    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+ 13 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+83435-67-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 67 68                          1 V2000

+   -2.2845    2.0839    0.0619 C   0  0  0

+   -2.3805    1.3186    1.3074 N   0  0  0

+   -3.5489    2.9529   -0.1068 C   0  0  0

+   -1.1697    3.1432    0.1936 C   0  0  0

+   -2.2046   -0.0175    1.2927 C   0  0  0

+   -2.6678    2.0058    2.5690 C   0  0  0

+   -3.0592    4.2518   -0.7104 C   0  0  0

+   -1.6922    4.3611   -0.5379 C   0  0  0

+   -2.6657   -0.8252    0.1069 C   0  0  1

+   -1.6753   -0.5699    2.2338 O   0  0  0

+   -3.4616    1.0937    3.4684 C   0  0  0

+   -3.7548    5.2585   -1.3592 C   0  0  0

+   -1.0242    5.4768   -1.0145 C   0  0  0

+   -2.0309   -2.1495    0.1399 N   0  0  0

+   -4.1861   -0.9870    0.1602 C   0  0  0

+   -3.8801    1.5305    4.6666 O   0  0  0

+   -3.7214   -0.0309    3.1109 O   0  0  0

+   -3.0868    6.3701   -1.8341 C   0  0  0

+   -1.7196    6.4798   -1.6608 C   0  0  0

+   -1.1360   -2.2178   -1.0230 C   0  0  1

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+   -1.5509   -2.2447   -3.4567 O   0  0  0

+   -2.8760   -3.3829   -2.1032 O   0  0  0

+    1.8812   -3.7659    0.7551 C   0  0  0

+   -2.3046   -2.6688   -4.6231 C   0  0  0

+    3.1244   -3.5924    0.1756 C   0  0  0

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+   -1.6812   -2.0616   -5.8815 C   0  0  0

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+    3.9050   -5.5820    1.2549 C   0  0  0

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+   -4.0890   -1.8996    0.0000 H   0  0  0

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+   -1.0238   -1.4213    0.0000 H   0  0  0

+   -2.3215   -1.4042    0.0000 H   0  0  0

+    5.0088   -4.2164    0.0000 H   0  0  0

+    2.3948   -6.6297    0.0000 H   0  0  0

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+ 32 65  1  0

+ 33 66  1  0

+ 34 67  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+102-81-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 34                          1 V2000

+   -0.0546    0.4622   -0.3425 N   0  0  0

+   -1.2881   -0.1427   -0.8625 C   0  0  0

+    1.0630   -0.3036   -0.9102 C   0  0  0

+    0.0262    1.8133   -0.9134 C   0  0  0

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+    2.9543   -1.8451   -0.3728 C   0  0  0

+    1.2567    2.7320    0.9527 O   0  0  0

+   -4.4030   -1.5246    0.9301 C   0  0  0

+    3.8247   -2.4054    0.7539 C   0  0  0

+   -1.3906   -1.0556    0.0000 H   0  0  0

+   -0.5369   -0.6714    0.0000 H   0  0  0

+    1.9104    0.0509    0.0000 H   0  0  0

+    1.1568    0.6102    0.0000 H   0  0  0

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+   -2.1007    0.3943    0.0000 H   0  0  0

+   -2.9544    0.0101    0.0000 H   0  0  0

+    2.7254   -0.6226    0.0000 H   0  0  0

+    2.0100   -0.0408    0.0000 H   0  0  0

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+   -0.8808    2.8794    0.0000 H   0  0  0

+   -3.5904   -2.0616    0.0000 H   0  0  0

+   -2.7367   -1.6774    0.0000 H   0  0  0

+    2.1071   -2.2002    0.0000 H   0  0  0

+    2.8740   -2.7602    0.0000 H   0  0  0

+    2.1714    2.6475    0.0000 H   0  0  0

+   -4.7520   -0.6749    0.0000 H   0  0  0

+   -5.2527   -1.8736    0.0000 H   0  0  0

+   -4.0540   -2.3743    0.0000 H   0  0  0

+    3.3275   -3.1778    0.0000 H   0  0  0

+    4.5971   -2.9026    0.0000 H   0  0  0

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+  1  2  1  0

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+ 11 30  1  0

+ 11 31  1  0

+ 11 32  1  0

+ 12 33  1  0

+ 12 34  1  0

+ 12 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+213-46-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    0.7310   -0.7663   -0.0009 C   0  0  0

+   -0.7310   -0.7663   -0.0008 C   0  0  0

+    1.4060    0.4710   -0.0003 C   0  0  0

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+   -2.8115   -1.9767   -0.0023 C   0  0  0

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+  1  2  1  0

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+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7673-09-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    1.5892   -0.7240   -0.0027 C   0  0  0

+    0.6190   -1.6330   -0.0021 N   0  0  0

+    1.2872    0.5705   -0.0023 N   0  0  0

+    2.9100   -1.1244    0.0021 N   0  0  0

+   -0.6530   -1.2473   -0.0011 C   0  0  0

+    0.0149    0.9562   -0.0014 C   0  0  0

+    4.1579    0.0448    0.0012 Cl  0  0  0

+   -1.6601   -2.1909    0.0000 N   0  0  0

+   -0.9551    0.0474   -0.0008 N   0  0  0

+   -0.2988    2.3002   -0.0005 N   0  0  0

+   -3.2966   -1.6948    0.0012 Cl  0  0  0

+   -1.9352    2.7963    0.0007 Cl  0  0  0

+    3.1409   -2.1139    0.0000 H   0  0  0

+   -1.4292   -3.1804    0.0000 H   0  0  0

+    0.4427    2.9949    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 12  1  0

+  6  9  2  0

+  4 13  1  0

+  8 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+119914-60-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 51                          1 V2000

+    0.5327   -0.4091    0.2796 C   0  0  0

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+    3.3124   -0.0684   -0.0568 C   0  0  0

+    2.9050    2.2387   -0.2427 O   0  0  0

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+    0.6103    3.3836   -0.1065 C   0  0  0

+   -3.0716    0.2235    0.5966 N   0  0  0

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+   -5.5619   -0.3280   -0.7857 N   0  0  0

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+   -1.1980   -1.5956    0.0000 H   0  0  0

+   -0.1445   -2.8289    0.0000 H   0  0  0

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+   -6.3012    1.0700    0.0000 H   0  0  0

+   -6.5785   -0.5236    0.0000 H   0  0  0

+   -6.1758   -2.5180    0.0000 H   0  0  0

+   -5.3755   -3.7439    0.0000 H   0  0  0

+   -4.1496   -2.9436    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  2  0

+  8 14  2  0

+  8 15  1  0

+  9 16  1  0

+ 12 17  1  0

+ 14 18  1  0

+ 16 19  1  0

+ 16 20  1  0

+ 17 21  1  0

+ 17 22  2  0

+ 19 23  1  0

+ 20 24  1  0

+ 23 25  1  0

+ 23 26  1  0

+  7 12  1  0

+  9 14  1  0

+ 10 11  1  0

+ 24 25  1  0

+  4 27  1  0

+  5 28  1  0

+  6 29  1  0

+ 10 30  1  0

+ 10 31  1  0

+ 11 32  1  0

+ 11 33  1  0

+ 15 34  1  0

+ 15 35  1  0

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+ 19 37  1  0

+ 19 38  1  0

+ 20 39  1  0

+ 20 40  1  0

+ 21 41  1  0

+ 23 42  1  0

+ 24 43  1  0

+ 24 44  1  0

+ 25 45  1  0

+ 26 46  1  0

+ 26 47  1  0

+ 26 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+56-81-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.0000    0.0370   -0.2487 C   0  0  0

+   -1.2492    0.7483    0.2751 C   0  0  0

+    1.2492    0.7483    0.2751 C   0  0  0

+    0.0000   -1.3191    0.2018 O   0  0  0

+   -2.4160    0.0840   -0.2141 O   0  0  0

+    2.4160    0.0840   -0.2141 O   0  0  0

+    0.0000    1.0541    0.0000 H   0  0  0

+   -0.5970    1.5287    0.0000 H   0  0  0

+   -1.9014    1.5287    0.0000 H   0  0  0

+    1.9014    1.5287    0.0000 H   0  0  0

+    0.5970    1.5287    0.0000 H   0  0  0

+    0.0000   -2.3362    0.0000 H   0  0  0

+   -3.2999   -0.4192    0.0000 H   0  0  0

+    3.2999   -0.4192    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16110-13-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+    0.6017    0.3877   -0.0302 C   0  0  0

+    0.0123   -0.9435   -0.1841 C   0  0  0

+    2.0662    0.5081    0.0183 C   0  0  0

+   -0.2073    1.5078    0.0616 C   0  0  0

+   -1.3688   -1.0938   -0.2342 C   0  0  0

+    0.8924   -2.1066   -0.2843 C   0  0  0

+    2.8573   -0.6552   -0.0842 C   0  0  0

+    2.6795    1.7535    0.1633 C   0  0  0

+   -1.5970    1.3633    0.0066 C   0  0  0

+   -2.1904    0.0319   -0.1369 C   0  0  0

+   -1.9765   -2.4637   -0.3931 C   0  0  0

+    2.2304   -1.9644   -0.2366 C   0  0  0

+    4.2537   -0.5384   -0.0378 C   0  0  0

+    4.0530    1.8357    0.2051 C   0  0  0

+   -2.4507    2.4807    0.0968 C   0  0  0

+   -3.5948   -0.0828   -0.1834 C   0  0  0

+   -2.2018   -3.0373    0.8962 O   0  0  0

+    4.8312    0.6895    0.1050 C   0  0  0

+   -3.7966    2.3023    0.0396 C   0  0  0

+   -4.3621    1.0342   -0.0853 C   0  0  0

+    0.2197    2.4618    0.0000 H   0  0  0

+    0.4771   -3.0658    0.0000 H   0  0  0

+    2.1010    2.6241    0.0000 H   0  0  0

+   -2.6041   -1.6279    0.0000 H   0  0  0

+   -3.0122   -2.6043    0.0000 H   0  0  0

+    2.8335   -2.8181    0.0000 H   0  0  0

+    4.8502   -1.3967    0.0000 H   0  0  0

+    4.5145    2.7735    0.0000 H   0  0  0

+   -2.0501    3.4461    0.0000 H   0  0  0

+   -4.0435   -1.0268    0.0000 H   0  0  0

+   -2.5839   -4.0102    0.0000 H   0  0  0

+    5.8732    0.7714    0.0000 H   0  0  0

+   -4.4221    3.1397    0.0000 H   0  0  0

+   -5.4030    0.9390    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

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+  5 10  1  0

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+  6 12  2  0

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+ 13 18  2  0

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+  7 12  1  0

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+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+193-39-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 39                          1 V2000

+    0.3987   -0.3643    0.0027 C   0  0  0

+   -0.9402   -0.7109    0.0022 C   0  0  0

+    0.8726    1.0087    0.0013 C   0  0  0

+    1.4394   -1.2856   -0.0015 C   0  0  0

+   -1.8904    0.3213    0.0009 C   0  0  0

+   -1.3002   -2.0782    0.0020 C   0  0  0

+    2.3438    0.8907    0.0012 C   0  0  0

+   -0.0736    1.9954    0.0002 C   0  0  0

+    2.6799   -0.4875    0.0003 C   0  0  0

+    1.0724   -2.6338   -0.0064 C   0  0  0

+   -1.4553    1.6675    0.0004 C   0  0  0

+   -3.2572   -0.0328   -0.0008 C   0  0  0

+   -0.2600   -3.0144    0.0035 C   0  0  0

+   -2.6775   -2.3907    0.0008 C   0  0  0

+    3.3597    1.8422   -0.0010 C   0  0  0

+    4.0243   -0.8567   -0.0016 C   0  0  0

+   -2.4416    2.6641   -0.0006 C   0  0  0

+   -3.6104   -1.4036   -0.0010 C   0  0  0

+   -4.2002    0.9983   -0.0018 C   0  0  0

+    4.6817    1.4502    0.0006 C   0  0  0

+    5.0119    0.1045   -0.0002 C   0  0  0

+   -3.7778    2.3154   -0.0012 C   0  0  0

+    0.2227    3.0006    0.0000 H   0  0  0

+    1.8180   -3.3702    0.0000 H   0  0  0

+   -0.4961   -4.0354    0.0000 H   0  0  0

+   -2.9824   -3.3933    0.0000 H   0  0  0

+    3.1185    2.8620    0.0000 H   0  0  0

+    4.2855   -1.8716    0.0000 H   0  0  0

+   -2.1644    3.6748    0.0000 H   0  0  0

+   -4.6251   -1.6654    0.0000 H   0  0  0

+   -5.2240    0.7745    0.0000 H   0  0  0

+    5.4402    2.1734    0.0000 H   0  0  0

+    6.0193   -0.1843    0.0000 H   0  0  0

+   -4.4981    3.0765    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+ 12 19  2  0

+ 15 20  2  0

+ 16 21  2  0

+ 17 22  2  0

+  7  9  2  0

+  8 11  1  0

+ 10 13  2  0

+ 14 18  2  0

+ 19 22  1  0

+ 20 21  1  0

+  8 23  1  0

+ 10 24  1  0

+ 13 25  1  0

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+ 15 27  1  0

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+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+613-93-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    0.2069    0.0834   -0.0010 C   0  0  0

+   -1.2612    0.2577   -0.0002 C   0  0  0

+    1.0454    1.1995    0.0003 C   0  0  0

+    0.7605   -1.1976    0.0026 C   0  0  0

+   -2.0680   -0.8219   -0.0016 N   0  0  0

+   -1.7406    1.3747    0.0016 O   0  0  0

+    2.4143    1.0299   -0.0005 C   0  0  0

+    2.1315   -1.3533    0.0018 C   0  0  0

+   -3.5228   -0.6492   -0.0008 C   0  0  0

+    2.9568   -0.2431   -0.0027 C   0  0  0

+    0.6398    2.1546    0.0000 H   0  0  0

+    0.1425   -2.0312    0.0000 H   0  0  0

+   -1.6587   -1.7755    0.0000 H   0  0  0

+    3.0386    1.8587    0.0000 H   0  0  0

+    2.5444   -2.3053    0.0000 H   0  0  0

+   -3.4005    0.3812    0.0000 H   0  0  0

+   -4.5532   -0.5269    0.0000 H   0  0  0

+   -3.6451   -1.6796    0.0000 H   0  0  0

+    3.9872   -0.3655    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

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+  4 12  1  0

+  5 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2565-01-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 50                          1 V2000

+   -0.5854    0.3163    0.0050 C   0  0  0

+   -1.5569   -0.6808    0.1033 C   0  0  0

+    0.8499   -0.0626    0.0112 C   0  0  0

+   -0.9584    1.6551   -0.1037 C   0  0  0

+   -1.1344   -2.1232    0.1880 C   0  0  2

+   -2.8922   -0.3359    0.1257 C   0  0  0

+    1.1990   -1.3762   -0.2945 C   0  0  0

+    1.8176    0.8987    0.3219 C   0  0  0

+   -2.3077    1.9902   -0.1070 C   0  0  0

+   -0.0109    2.6248   -0.2052 O   0  0  0

+    0.1215   -2.3676   -0.6452 C   0  0  0

+   -2.2156   -2.9786   -0.3204 N   0  0  0

+   -3.2639    0.9962    0.0102 C   0  0  0

+   -3.9674   -1.3716    0.3039 C   0  0  0

+    2.5245   -1.7872   -0.2921 C   0  0  0

+    3.1411    0.4882    0.3198 C   0  0  0

+   -2.6871    3.2910   -0.2236 O   0  0  0

+    0.0828    2.9674   -1.5894 C   0  0  0

+   -3.3802   -2.7555    0.5359 C   0  0  0

+   -1.7920   -4.3683   -0.1032 C   0  0  0

+    3.4899   -0.8388    0.0187 C   0  0  0

+    4.2694    1.1877    0.5777 O   0  0  0

+   -2.6087    3.8629    1.0836 C   0  0  0

+    4.8350   -0.9620    0.0934 O   0  0  0

+    5.3490    0.3854    0.0558 C   0  0  0

+   -0.8900   -3.1282    0.0000 H   0  0  0

+    1.5711    1.9032    0.0000 H   0  0  0

+   -0.2849   -3.3188    0.0000 H   0  0  0

+    0.9661   -2.9647    0.0000 H   0  0  0

+   -4.2669    1.2490    0.0000 H   0  0  0

+   -4.5892   -0.5450    0.0000 H   0  0  0

+   -4.8634   -1.8883    0.0000 H   0  0  0

+    2.7683   -2.7924    0.0000 H   0  0  0

+    1.0805    2.6945    0.0000 H   0  0  0

+    0.3557    3.9651    0.0000 H   0  0  0

+   -0.9149    3.2403    0.0000 H   0  0  0

+   -4.3930   -2.9655    0.0000 H   0  0  0

+   -3.3724   -3.7898    0.0000 H   0  0  0

+   -2.7814   -4.6699    0.0000 H   0  0  0

+   -1.4904   -5.3577    0.0000 H   0  0  0

+   -0.8026   -4.0667    0.0000 H   0  0  0

+   -1.5839    3.7224    0.0000 H   0  0  0

+   -2.4682    4.8877    0.0000 H   0  0  0

+   -3.6335    4.0034    0.0000 H   0  0  0

+    6.2777   -0.0701    0.0000 H   0  0  0

+    5.8875    1.2685    0.0000 H   0  0  0

+  1  2  2  0

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+ 23 42  1  0

+ 23 43  1  0

+ 23 44  1  0

+ 25 45  1  0

+ 25 46  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+62625-14-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+   -2.5641    0.9416    0.0626 C   0  0  0

+   -3.3788   -0.0588    0.5583 C   0  0  0

+   -1.3092    0.6353   -0.4303 C   0  0  0

+   -3.0387    2.3435    0.0537 N   0  3  0

+   -2.9380   -1.3745    0.5621 C   0  0  0

+   -0.8626   -0.6744   -0.4298 C   0  0  0

+   -2.3220    3.2263   -0.3827 O   0  0  0

+   -4.1459    2.6144    0.4829 O   0  5  0

+   -1.6739   -1.6831    0.0656 C   0  0  0

+   -3.7614   -2.3889    1.0641 N   0  0  0

+    0.7141   -1.0541   -1.0492 Cl  0  0  0

+   -1.2366   -2.9713    0.0669 O   0  0  0

+    9.7623    0.5270    0.4004 Cl  0  0  0

+   -4.3409    0.1164    0.0000 H   0  0  0

+   -0.6492    1.3569    0.0000 H   0  0  0

+   -4.7271   -2.2348    0.0000 H   0  0  0

+   -3.4120   -3.3023    0.0000 H   0  0  0

+   -0.9223   -3.8973    0.0000 H   0  0  0

+   10.7402    0.5270    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  6 11  1  0

+  9 12  1  0

+  6  9  1  0

+  2 14  1  0

+  3 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+ 12 18  1  0

+ 13 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+578-54-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.4540    0.3234    0.2742 C   0  0  0

+    0.1039   -0.9295    0.0550 C   0  0  0

+    0.3448    1.4496    0.2365 C   0  0  0

+   -1.9304    0.4546    0.5467 C   0  0  0

+    1.4644   -1.0453   -0.2015 C   0  0  0

+   -0.7009   -2.0704    0.0929 N   0  0  0

+    1.6984    1.3307   -0.0191 C   0  0  0

+   -2.6666    0.7470   -0.7623 C   0  0  0

+    2.2572    0.0846   -0.2378 C   0  0  0

+   -0.0869    2.3832    0.0000 H   0  0  0

+   -2.6720   -0.2582    0.0000 H   0  0  0

+   -1.5888   -0.5157    0.0000 H   0  0  0

+    1.8998   -1.9772    0.0000 H   0  0  0

+   -1.7253   -1.9772    0.0000 H   0  0  0

+   -0.2694   -3.0042    0.0000 H   0  0  0

+    2.2948    2.1688    0.0000 H   0  0  0

+   -2.2869    1.7030    0.0000 H   0  0  0

+   -3.6226    1.1267    0.0000 H   0  0  0

+   -3.0463   -0.2090    0.0000 H   0  0  0

+    3.2812   -0.0131    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  5 13  1  0

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+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+69527-46-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.3097    1.1496   -0.0479 C   0  0  0

+   -0.4762    0.0518   -0.0463 O   0  0  0

+    1.7171    1.1634   -0.0939 C   0  0  0

+   -0.5164    2.2591   -0.0023 C   0  0  0

+   -1.7621    0.4244    0.0042 C   0  0  0

+    2.4237   -0.0254   -0.0265 C   0  0  0

+   -1.8310    1.7756    0.0266 C   0  0  0

+   -2.9226   -0.4950    0.0214 N   0  3  0

+    3.8538   -0.0054    0.0446 C   0  0  0

+    1.7244   -1.2751   -0.0279 C   0  0  0

+   -4.0541   -0.0467    0.0686 O   0  0  0

+   -2.7457   -1.6996   -0.0117 O   0  5  0

+    4.9883    0.0106    0.1010 N   0  0  0

+    1.1696   -2.2664   -0.0290 N   0  0  0

+    2.2201    2.0576    0.0000 H   0  0  0

+   -0.2238    3.2425    0.0000 H   0  0  0

+   -2.6871    2.3410    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  6 10  1  0

+  8 11  2  0

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+  9 13  3  0

+ 10 14  3  0

+  5  7  2  0

+  3 15  1  0

+  4 16  1  0

+  7 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+552-30-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.6190    0.5276    0.0030 C   0  0  0

+   -1.0223   -0.8239    0.0013 C   0  0  0

+    0.7289    0.8469    0.0024 C   0  0  0

+   -1.8636    1.3227   -0.0008 C   0  0  0

+   -2.5015   -0.8050    0.0020 C   0  0  0

+   -0.0708   -1.8325   -0.0001 C   0  0  0

+    1.6810   -0.1763    0.0002 C   0  0  0

+   -2.9135    0.4779   -0.0044 O   0  0  0

+   -1.9298    2.5349   -0.0001 O   0  0  0

+   -3.2228   -1.7811    0.0004 O   0  0  0

+    1.2754   -1.5114    0.0002 C   0  0  0

+    3.1222    0.1570   -0.0005 C   0  0  0

+    4.0411   -0.8277   -0.0026 O   0  0  0

+    3.4768    1.3185    0.0010 O   0  0  0

+    1.0303    1.8411    0.0000 H   0  0  0

+   -0.3681   -2.8280    0.0000 H   0  0  0

+    1.9874   -2.2680    0.0000 H   0  0  0

+    4.7499   -1.5873    0.0000 H   0  0  0

+  1  2  2  0

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+  5  8  1  0

+  7 11  1  0

+  3 15  1  0

+  6 16  1  0

+ 11 17  1  0

+ 13 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+19057-60-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+133141                          1 V2000

+   -7.9361    0.1562   -1.0581 C   0  0  2

+   -9.0295    1.1382   -1.4899 C   0  0  2

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+  -10.0952    1.5978    0.5883 O   0  0  0

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+  -11.1568    0.6947   -2.7444 C   0  0  0

+   -5.1468   -0.6006   -0.7607 C   0  0  2

+   -4.8161    1.1681    0.9518 C   0  0  0

+  -11.9670    0.0534    0.4787 C   0  0  0

+  -11.9465    2.1543   -0.7428 O   0  0  0

+   -4.1147   -1.5010   -0.1043 C   0  0  2

+   -3.7150    0.3210    1.5197 C   0  0  0

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+ 61133  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91182-09-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+   -1.5179   -0.0107   -0.0036 C   0  0  0

+   -2.7154   -0.6326   -0.0027 O   0  0  0

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+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+76600-84-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 45                          1 V2000

+   -1.2619   -0.3679   -0.7729 C   0  0  0

+   -2.5244   -0.1666   -1.3436 N   0  0  0

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+    5.2440   -1.8229    0.0000 H   0  0  0

+    3.9591    1.1448    0.0000 H   0  0  0

+    5.1458    2.9750    0.0000 H   0  0  0

+    3.8662    3.4228    0.0000 H   0  0  0

+    3.4184    2.1432    0.0000 H   0  0  0

+    6.5417    0.4959    0.0000 H   0  0  0

+    7.3693    1.5697    0.0000 H   0  0  0

+    6.2955    2.3973    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  2  0

+  8 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 11 14  1  0

+ 13 15  1  0

+ 15 16  1  0

+ 15 17  1  0

+ 16 18  1  0

+ 18 19  1  0

+ 18 20  1  0

+  7 10  1  0

+ 12 14  2  0

+  2 21  1  0

+  3 22  1  0

+  4 23  1  0

+  6 24  1  0

+  7 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+ 18 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+ 19 41  1  0

+ 20 42  1  0

+ 20 43  1  0

+ 20 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110-17-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    1.9022   -0.0323   -0.0014 C   0  0  0

+    0.5050    0.4426   -0.0003 C   0  0  0

+    2.9157    0.8558   -0.0006 O   0  0  0

+    2.1387   -1.2235    0.0020 O   0  0  0

+   -0.5050   -0.4426   -0.0011 C   0  0  0

+   -1.9022    0.0323    0.0000 C   0  0  0

+   -2.9157   -0.8558   -0.0008 O   0  0  0

+   -2.1387    1.2236    0.0016 O   0  0  0

+    0.3082    1.4339    0.0000 H   0  0  0

+    3.6758    1.5219    0.0000 H   0  0  0

+   -0.3082   -1.4339    0.0000 H   0  0  0

+   -3.6758   -1.5219    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  5  6  1  0

+  6  7  1  0

+  6  8  2  0

+  2  9  1  0

+  3 10  1  0

+  5 11  1  0

+  7 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100-19-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -1.5026   -0.0102   -0.0011 C   0  0  0

+   -2.9742   -0.0131   -0.0009 C   0  0  0

+   -0.8020    1.2005    0.0003 C   0  0  0

+   -0.7974   -1.2177    0.0031 C   0  0  0

+   -3.7252   -1.3197   -0.0025 C   0  0  0

+   -3.5826    1.0358    0.0005 O   0  0  0

+    0.5766    1.1949    0.0006 C   0  0  0

+    0.5816   -1.2066    0.0033 C   0  0  0

+    1.2675   -0.0047   -0.0006 C   0  0  0

+    2.7476   -0.0017   -0.0007 N   0  3  0

+    3.3587   -1.0553   -0.0018 O   0  0  0

+    3.3545    1.0543    0.0001 O   0  5  0

+   -1.3188    2.1008    0.0000 H   0  0  0

+   -1.3106   -2.1201    0.0000 H   0  0  0

+   -4.6252   -0.8024    0.0000 H   0  0  0

+   -4.2425   -2.2197    0.0000 H   0  0  0

+   -2.8252   -1.8370    0.0000 H   0  0  0

+    1.0979    2.0926    0.0000 H   0  0  0

+    1.1065   -2.1022    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  7  9  1  0

+  9 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+  8  9  2  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  5 17  1  0

+  7 18  1  0

+  8 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6728-26-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+   -0.0806   -0.5747   -0.2377 C   0  0  0

+   -1.4205   -0.4422    0.4392 C   0  0  0

+    0.9986   -0.0037    0.3012 C   0  0  0

+   -2.4031    0.2515   -0.5063 C   0  0  0

+    2.2990   -0.1323   -0.3558 C   0  0  0

+   -3.7635    0.3860    0.1809 C   0  0  0

+    3.2802    0.3868    0.1341 O   0  0  0

+    0.1022   -1.5048    0.0000 H   0  0  0

+   -2.2004   -0.9809    0.0000 H   0  0  0

+   -1.1833   -1.3599    0.0000 H   0  0  0

+    0.8158    0.9264    0.0000 H   0  0  0

+   -1.6232    0.7903    0.0000 H   0  0  0

+   -2.6404    1.1692    0.0000 H   0  0  0

+    2.4818   -1.0624    0.0000 H   0  0  0

+   -3.6702    1.3293    0.0000 H   0  0  0

+   -4.7068    0.4793    0.0000 H   0  0  0

+   -3.8568   -0.5573    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  2  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  6 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-30-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.9051   -0.2692    0.0679 C   0  0  0

+   -2.0493    0.6062    0.0194 C   0  0  0

+    0.4668    0.2611    0.1164 C   0  0  0

+   -1.1535   -1.6263    0.0726 C   0  0  0

+   -3.2643    0.0253   -0.0229 C   0  0  0

+    1.5151   -0.5848    0.1611 N   0  0  0

+    0.6546    1.4630    0.1162 O   0  0  0

+   -2.8819   -1.7139    0.0133 S   0  0  0

+   -4.5936    0.6746   -0.0763 N   0  3  0

+    2.8193   -0.0872    0.0742 C   0  0  0

+   -5.6030   -0.0063   -0.1104 O   0  0  0

+   -4.6780    1.8896   -0.0862 O   0  5  0

+    3.8938   -0.9630   -0.0154 C   0  0  0

+    3.0425    1.2834    0.0716 C   0  0  0

+    5.1803   -0.4685   -0.1011 C   0  0  0

+    4.3318    1.7715   -0.0144 C   0  0  0

+    5.3996    0.8970   -0.0977 C   0  0  0

+    6.3467   -1.4179   -0.1978 C   0  0  0

+   -1.9421    1.6379    0.0000 H   0  0  0

+   -0.4694   -2.4060    0.0000 H   0  0  0

+    1.3527   -1.6093    0.0000 H   0  0  0

+    3.7301   -1.9873    0.0000 H   0  0  0

+    2.2393    1.9398    0.0000 H   0  0  0

+    4.4993    2.7951    0.0000 H   0  0  0

+    6.3694    1.2650    0.0000 H   0  0  0

+    5.6919   -2.2223    0.0000 H   0  0  0

+    7.1511   -2.0727    0.0000 H   0  0  0

+    7.0015   -0.6135    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 14 16  1  0

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+ 15 18  1  0

+  5  8  1  0

+ 16 17  2  0

+  2 19  1  0

+  4 20  1  0

+  6 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105553-32-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+   -0.5380   -0.1743    0.4752 N   0  0  0

+   -1.8199    0.2464    0.1079 C   0  0  0

+    0.4912    0.6953    0.4447 C   0  0  0

+   -0.3246   -1.4983    0.8804 N   0  0  0

+   -2.8037   -0.6903   -0.1807 C   0  0  0

+   -2.1137    1.6023    0.0364 C   0  0  0

+    1.8238    0.2490   -0.0205 C   0  0  0

+    0.3253    1.8460    0.7992 O   0  0  0

+   -0.1488   -2.4226   -0.0021 N   0  0  0

+   -0.3011   -1.8332    2.3065 C   0  0  0

+   -4.0691   -0.2713   -0.5428 C   0  0  0

+   -3.3807    2.0144   -0.3262 C   0  0  0

+    2.9460    1.2028   -0.0653 C   0  0  0

+    2.0045   -0.9886   -0.3908 N   0  0  0

+   -0.2046   -2.1508   -1.1881 O   0  0  0

+   -4.3568    1.0790   -0.6181 C   0  0  0

+    3.8952    1.3049    1.1008 C   0  0  0

+    3.1058    1.9054   -1.0402 O   0  0  0

+    3.1765   -1.3523   -1.0974 O   0  0  0

+   -2.5850   -1.6658    0.0000 H   0  0  0

+   -1.3720    2.2726    0.0000 H   0  0  0

+   -1.2984   -1.9032    0.0000 H   0  0  0

+   -0.2311   -2.8305    0.0000 H   0  0  0

+    0.6962   -1.7632    0.0000 H   0  0  0

+   -4.8137   -0.9383    0.0000 H   0  0  0

+   -3.6036    2.9890    0.0000 H   0  0  0

+   -5.3124    1.3729    0.0000 H   0  0  0

+    4.0021    0.3109    0.0000 H   0  0  0

+    4.8892    1.4118    0.0000 H   0  0  0

+    3.7883    2.2989    0.0000 H   0  0  0

+    4.1313   -1.6486    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

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+  7 13  1  0

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+ 11 16  2  0

+ 13 17  1  0

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+ 14 19  1  0

+ 12 16  1  0

+  5 20  1  0

+  6 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+932-83-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.7059   -0.3799   -0.2408 N   0  0  0

+    0.1479   -1.5515   -0.2500 C   0  0  0

+   -0.1970    0.9206   -0.7006 C   0  0  0

+   -1.9247   -0.4804    0.1696 N   0  0  0

+    1.4301   -1.2715    0.5493 C   0  0  0

+    0.7160    1.5020    0.3801 C   0  0  0

+   -2.6468    0.5004    0.1796 O   0  0  0

+    2.3396   -0.3569   -0.2763 C   0  0  0

+    2.1582    1.0944    0.1413 C   0  0  0

+   -0.7199   -2.0161    0.0000 H   0  0  0

+    0.4884   -2.4750    0.0000 H   0  0  0

+   -0.4440    1.8734    0.0000 H   0  0  0

+   -1.1796    0.9793    0.0000 H   0  0  0

+    1.3147   -2.2490    0.0000 H   0  0  0

+    2.3164   -1.6997    0.0000 H   0  0  0

+    1.2036    2.3571    0.0000 H   0  0  0

+    0.0032    2.1808    0.0000 H   0  0  0

+    2.8682   -1.1872    0.0000 H   0  0  0

+    3.2657   -0.0234    0.0000 H   0  0  0

+    3.1425    1.0856    0.0000 H   0  0  0

+    2.2977    2.0688    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  4  7  2  0

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+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+66-97-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 22                          1 V2000

+   -0.4777    0.9299   -0.0028 C   0  0  0

+   -0.5986   -0.4756   -0.0010 C   0  0  0

+    0.7831    1.5259   -0.0032 C   0  0  0

+   -1.6941    1.7484    0.0018 C   0  0  0

+    0.5361   -1.2677    0.0009 C   0  0  0

+   -1.8268   -1.0413   -0.0007 O   0  0  0

+    1.9148    0.7221   -0.0017 C   0  0  0

+   -2.8940    1.1142    0.0076 C   0  0  0

+    1.7939   -0.6822    0.0011 C   0  0  0

+   -2.9425   -0.2961   -0.0022 C   0  0  0

+    3.3596    0.9910   -0.0011 C   0  0  0

+    3.0441   -1.1884    0.0024 O   0  0  0

+   -4.0261   -0.8517   -0.0019 O   0  0  0

+    3.9614   -0.2048    0.0009 C   0  0  0

+    0.8744    2.5611    0.0000 H   0  0  0

+   -1.6390    2.7861    0.0000 H   0  0  0

+    0.4459   -2.3030    0.0000 H   0  0  0

+   -3.7748    1.6658    0.0000 H   0  0  0

+    3.8212    1.9221    0.0000 H   0  0  0

+    4.9901   -0.3520    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

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+  7  9  2  0

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+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  8 18  1  0

+ 11 19  1  0

+ 14 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95-82-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.6315    0.9486    0.0017 C   0  0  0

+   -1.2445   -0.2988    0.0001 C   0  0  0

+    0.7543    1.0378    0.0019 C   0  0  0

+   -1.4080    2.1105   -0.0026 N   0  0  0

+   -0.4737   -1.4461   -0.0014 C   0  0  0

+   -2.9766   -0.4158    0.0005 Cl  0  0  0

+    1.5194   -0.1134    0.0004 C   0  0  0

+    0.9057   -1.3539   -0.0012 C   0  0  0

+    3.2519   -0.0030    0.0000 Cl  0  0  0

+    1.2166    1.9711    0.0000 H   0  0  0

+   -0.9474    3.0446    0.0000 H   0  0  0

+   -2.4473    2.0423    0.0000 H   0  0  0

+   -0.9326   -2.3811    0.0000 H   0  0  0

+    1.4843   -2.2199    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

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+  7  8  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78914-74-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 42                          1 V2000

+   -1.5394   -1.4716   -0.0019 C   0  0  0

+   -2.7241   -0.7308   -0.0017 C   0  0  0

+   -0.3303   -0.8335   -0.0009 N   0  0  0

+   -1.5964   -2.8681    0.0027 C   0  0  0

+   -3.9403   -1.3815   -0.0023 C   0  0  0

+   -2.6732    0.7754   -0.0004 C   0  0  0

+    0.7616   -1.5205   -0.0012 N   0  0  0

+   -2.8196   -3.5047    0.0074 C   0  0  0

+   -3.9890   -2.7643   -0.0030 C   0  0  0

+   -4.0250    1.3053   -0.0004 O   0  0  0

+    1.9682   -0.8837   -0.0002 C   0  0  0

+   -4.2256    2.6325    0.0007 C   0  0  0

+    3.1535   -1.6270   -0.0004 C   0  0  0

+    2.0235    0.5146   -0.0047 C   0  0  0

+   -5.6287    3.1825    0.0007 C   0  0  0

+   -3.2813    3.3862    0.0017 O   0  0  0

+    4.3689   -0.9808    0.0002 C   0  0  0

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+    4.4197    0.4100    0.0009 C   0  0  0

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+    5.7069    2.5238    0.0027 C   0  0  0

+    6.8912    0.2797    0.0022 C   0  0  0

+   -0.7153   -3.4277    0.0000 H   0  0  0

+   -4.8261   -0.8294    0.0000 H   0  0  0

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+   -2.4045    1.7840    0.0000 H   0  0  0

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+   -4.9121   -3.2515    0.0000 H   0  0  0

+    3.1162   -2.6701    0.0000 H   0  0  0

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+    7.4471    1.1632    0.0000 H   0  0  0

+  1  2  2  0

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+  8  9  1  0

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+ 21 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 22 39  1  0

+ 22 40  1  0

+ 22 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105-76-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 35                          1 V2000

+    1.4295   -0.7902   -0.2061 C   0  0  0

+    0.6694   -2.0283    0.0527 C   0  0  0

+    2.7541   -0.7494    0.0377 O   0  0  0

+    0.8621    0.1904   -0.6436 O   0  0  0

+   -0.6696   -2.0282   -0.0507 C   0  0  0

+    3.5020    0.4689   -0.2170 C   0  0  0

+   -1.4294   -0.7896    0.2063 C   0  0  0

+    4.9731    0.2484    0.1410 C   0  0  0

+   -2.7544   -0.7494   -0.0359 O   0  0  0

+   -0.8606    0.1936    0.6361 O   0  0  0

+    5.7612    1.5321   -0.1273 C   0  0  0

+   -3.5020    0.4693    0.2169 C   0  0  0

+    7.2323    1.3117    0.2307 C   0  0  0

+   -4.9736    0.2480   -0.1387 C   0  0  0

+   -5.7614    1.5322    0.1277 C   0  0  0

+   -7.2329    1.3109   -0.2279 C   0  0  0

+    1.2014   -2.9792    0.0000 H   0  0  0

+   -1.2018   -2.9790    0.0000 H   0  0  0

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+    2.5056    0.9099    0.0000 H   0  0  0

+    4.6691   -0.7979    0.0000 H   0  0  0

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+   -2.5056    0.9102    0.0000 H   0  0  0

+   -3.8062    1.5156    0.0000 H   0  0  0

+    7.0709    0.2341    0.0000 H   0  0  0

+    8.3099    1.1503    0.0000 H   0  0  0

+    7.3937    2.3893    0.0000 H   0  0  0

+   -5.9700   -0.1929    0.0000 H   0  0  0

+   -4.6694   -0.7983    0.0000 H   0  0  0

+   -4.7650    1.9731    0.0000 H   0  0  0

+   -6.0656    2.5785    0.0000 H   0  0  0

+   -7.3949    2.3884    0.0000 H   0  0  0

+   -8.3104    1.1489    0.0000 H   0  0  0

+   -7.0709    0.2334    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 32  1  0

+ 15 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 16 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+17557-23-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+    0.0000   -0.3319   -0.0036 C   0  0  0

+   -1.2459    0.5504    0.0971 C   0  0  0

+    1.2459    0.5524   -0.0851 C   0  0  0

+    0.0911   -1.2288    1.2326 C   0  0  0

+   -0.0911   -1.2016   -1.2591 C   0  0  0

+   -2.4096   -0.2755    0.1731 O   0  0  0

+    2.4096   -0.2717   -0.1791 O   0  0  0

+   -3.5336    0.6020    0.2649 C   0  0  0

+    3.5336    0.6076   -0.2517 C   0  0  0

+   -4.8192   -0.2232    0.3499 C   0  0  0

+    4.8192   -0.2155   -0.3546 C   0  0  0

+   -6.0228    0.7164    0.4481 C   0  0  0

+   -5.6512    0.0742   -0.7732 O   0  0  0

+    6.0228    0.7260   -0.4324 C   0  0  0

+    5.6512    0.0573    0.7747 O   0  0  0

+   -0.5335    1.3486    0.0000 H   0  0  0

+   -1.9591    1.3479    0.0000 H   0  0  0

+    1.9583    1.3506    0.0000 H   0  0  0

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+   -0.9733   -1.3369    0.0000 H   0  0  0

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+   -1.1551   -1.0901    0.0000 H   0  0  0

+   -0.2026   -2.2656    0.0000 H   0  0  0

+    0.9729   -1.3131    0.0000 H   0  0  0

+   -2.7848    1.3661    0.0000 H   0  0  0

+   -4.2089    1.4318    0.0000 H   0  0  0

+    4.2080    1.4382    0.0000 H   0  0  0

+    2.7840    1.3709    0.0000 H   0  0  0

+   -4.6978   -1.2862    0.0000 H   0  0  0

+    4.6844   -1.2768    0.0000 H   0  0  0

+   -5.7405    1.7483    0.0000 H   0  0  0

+   -7.0838    0.5790    0.0000 H   0  0  0

+    7.0854    0.6012    0.0000 H   0  0  0

+    5.7339    1.7561    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 32  1  0

+ 12 33  1  0

+ 14 34  1  0

+ 14 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+62674-12-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+   -0.0487   -1.9891    0.0015 Cl  0  0  0

+   -0.3093   -0.2728    0.0029 C   0  0  0

+    0.6526    0.6526    0.0015 C   0  0  0

+   -1.6175    0.3832   -0.0007 C   0  0  0

+    2.3646    0.3648   -0.0023 Cl  0  0  0

+   -0.0338    1.9986    0.0035 C   0  0  0

+   -2.6871   -0.1945   -0.0051 O   0  0  0

+   -1.4622    1.7205    0.0015 O   0  0  0

+    0.9832    2.4030    0.0000 H   0  0  0

+   -0.3419    3.0488    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

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+  7  4  2  0

+  8  4  1  0

+  6  8  1  0

+  6  9  1  0

+  6 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+148193-36-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.5137   -0.1582   -0.0666 C   0  0  0

+   -1.6241    0.7110    0.0107 C   0  0  0

+    0.7850    0.3162   -0.1116 C   0  0  0

+   -1.2675   -1.7620   -0.0740 S   0  0  0

+   -2.8931    0.0022    0.0472 C   0  0  0

+   -1.3518    2.0980    0.0406 C   0  0  0

+    1.8305   -0.5495   -0.1863 O   0  0  0

+    1.0085    1.6818   -0.0801 C   0  0  0

+   -2.9089   -1.2981    0.0180 N   0  0  0

+   -4.0591    0.6960    0.1217 O   0  0  0

+   -0.0716    2.5530   -0.0040 C   0  0  0

+    3.0203    0.2413   -0.2165 C   0  0  0

+   -5.1133   -0.2685    0.1405 C   0  0  0

+    4.2411   -0.6771   -0.3009 C   0  0  0

+    5.5150    0.1697   -0.3332 C   0  0  0

+    5.0619   -0.4856    0.8531 O   0  0  0

+   -2.1464    2.7831    0.0000 H   0  0  0

+    1.9886    2.0562    0.0000 H   0  0  0

+    0.1045    3.5873    0.0000 H   0  0  0

+    3.7416    1.0032    0.0000 H   0  0  0

+    2.3447    1.0440    0.0000 H   0  0  0

+   -5.8215    0.5056    0.0000 H   0  0  0

+   -5.8874   -0.9767    0.0000 H   0  0  0

+   -4.4051   -1.0426    0.0000 H   0  0  0

+    4.0246   -1.7037    0.0000 H   0  0  0

+    6.5416   -0.0467    0.0000 H   0  0  0

+    5.3174    1.2001    0.0000 H   0  0  0

+  1  2  2  0

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+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55610-00-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 33                          1 V2000

+   -0.2496    0.3518   -0.0292 C   0  0  0

+    0.6084   -0.7429   -0.0096 C   0  0  0

+    0.3239    1.6282   -0.0522 C   0  0  0

+   -1.6821    0.0558   -0.0177 C   0  0  0

+    0.2116   -2.0858    0.0186 C   0  0  0

+    2.0055   -0.6451   -0.0148 C   0  0  0

+    1.7152    1.7462   -0.0578 C   0  0  0

+   -0.2227    2.8740   -0.0714 O   0  0  0

+   -2.0774   -1.3070    0.0176 C   0  0  0

+   -2.6471    1.0613   -0.0411 C   0  0  0

+   -1.1246   -2.3539    0.0278 C   0  0  0

+    1.3788   -2.8454    0.0299 N   0  0  0

+    2.5518    0.6317   -0.0402 C   0  0  0

+    2.4682   -2.0358    0.0107 C   0  0  0

+    2.0311    3.0772   -0.0821 O   0  0  0

+    0.8351    3.7655    0.3264 C   0  0  0

+   -3.4502   -1.6080    0.0322 C   0  0  0

+   -3.9725    0.7303   -0.0284 C   0  0  0

+    3.6291   -2.4016    0.0136 O   0  0  0

+   -4.3685   -0.6019    0.0092 C   0  0  0

+   -2.3580    2.0643    0.0000 H   0  0  0

+   -1.4502   -3.3456    0.0000 H   0  0  0

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+    1.4570    4.6038    0.0000 H   0  0  0

+    0.0745    4.4804    0.0000 H   0  0  0

+   -3.7662   -2.6028    0.0000 H   0  0  0

+   -4.6941    1.4845    0.0000 H   0  0  0

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+  1  2  1  0

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+ 13 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 20 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99-57-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.8136    0.1190    0.0036 C   0  0  0

+    0.0282   -0.9773    0.0031 C   0  0  0

+   -0.2885    1.3980    0.0019 C   0  0  0

+   -2.2806   -0.0767   -0.0004 N   0  3  0

+    1.4035   -0.7952    0.0010 C   0  0  0

+    1.0813    1.5871   -0.0002 C   0  0  0

+   -3.0238    0.8883    0.0000 O   0  0  0

+   -2.7448   -1.2028   -0.0040 O   0  5  0

+    1.9317    0.4939   -0.0007 C   0  0  0

+    2.2581   -1.9037    0.0010 N   0  0  0

+    3.2792    0.6785   -0.0032 O   0  0  0

+   -0.3682   -1.9357    0.0000 H   0  0  0

+   -0.9237    2.2178    0.0000 H   0  0  0

+    1.4720    2.5478    0.0000 H   0  0  0

+    1.8634   -2.8628    0.0000 H   0  0  0

+    3.2860   -1.7660    0.0000 H   0  0  0

+    4.3067    0.8193    0.0000 H   0  0  0

+  1  2  2  0

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+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+540-73-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.5535   -0.4713    0.3247 N   0  0  0

+   -0.5535    0.4713    0.3247 N   0  0  0

+    1.6649    0.1828   -0.3788 C   0  0  0

+   -1.6649   -0.1828   -0.3788 C   0  0  0

+    0.4697   -1.4349    0.0000 H   0  0  0

+   -0.4697    1.4349    0.0000 H   0  0  0

+    2.1555   -0.6507    0.0000 H   0  0  0

+    2.4984    0.6734    0.0000 H   0  0  0

+    1.1743    1.0163    0.0000 H   0  0  0

+   -2.1555    0.6507    0.0000 H   0  0  0

+   -2.4984   -0.6734    0.0000 H   0  0  0

+   -1.1743   -1.0163    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+363-03-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+    0.3188    0.0008   -0.0036 C   0  0  0

+   -1.1492   -0.1587   -0.0219 C   0  0  0

+    0.9207    1.3434    0.1998 C   0  0  0

+    1.1232   -1.0789   -0.1669 C   0  0  0

+   -1.7775   -0.9873    0.9130 C   0  0  0

+   -1.9179    0.5224   -0.9702 C   0  0  0

+    2.3885    1.4946    0.2173 C   0  0  0

+    0.2071    2.3137    0.3509 O   0  0  0

+    2.5815   -0.9149   -0.1474 C   0  0  0

+   -3.1483   -1.1309    0.8901 C   0  0  0

+   -3.2882    0.3690   -0.9808 C   0  0  0

+    3.1760    0.4234    0.0501 C   0  0  0

+    3.3024   -1.8827   -0.2938 O   0  0  0

+   -3.9028   -0.4571   -0.0555 C   0  0  0

+    0.7214   -2.0053    0.0000 H   0  0  0

+   -1.2817   -1.8670    0.0000 H   0  0  0

+   -1.6129    1.4851    0.0000 H   0  0  0

+    2.7976    2.4178    0.0000 H   0  0  0

+   -3.4586   -2.0919    0.0000 H   0  0  0

+   -3.7911    1.2447    0.0000 H   0  0  0

+    4.1799    0.5322    0.0000 H   0  0  0

+   -4.9074   -0.5590    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  5  1  0

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+  3  7  1  0

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+ 11 14  2  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 14 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78-90-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    0.5030    0.0406   -0.3530 C   0  0  0

+   -0.7119    0.7272    0.2742 C   0  0  0

+    1.7739    0.7995    0.0339 C   0  0  0

+    0.5905   -1.3420    0.1357 N   0  0  0

+   -1.9321   -0.0015   -0.0972 N   0  0  0

+   -0.3920   -0.5203    0.0000 H   0  0  0

+   -0.0419    1.5438    0.0000 H   0  0  0

+   -1.4012    1.5275    0.0000 H   0  0  0

+    2.3154   -0.1074    0.0000 H   0  0  0

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+   -0.2891   -1.9269    0.0000 H   0  0  0

+    1.5368   -1.8113    0.0000 H   0  0  0

+   -2.8546    0.5131    0.0000 H   0  0  0

+   -1.9165   -1.0577    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+23045-12-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.9340    0.3914   -0.0039 C   0  0  0

+   -0.7935   -1.0215   -0.0027 C   0  0  0

+    0.2183    1.2018   -0.0031 C   0  0  0

+   -2.2183    0.9624    0.0000 C   0  0  0

+    0.4130   -1.5856   -0.0003 N   0  0  0

+   -1.9553   -1.8205   -0.0035 C   0  0  0

+    1.4724    0.5594   -0.0010 C   0  0  0

+    0.1223    2.5767   -0.0037 N   0  0  0

+   -3.3141    0.1560    0.0048 C   0  0  0

+    1.5296   -0.8591    0.0005 C   0  0  0

+   -3.1806   -1.2325   -0.0054 C   0  0  0

+    2.6647    1.3034   -0.0001 C   0  0  0

+   -4.6900    0.7709    0.0094 C   0  0  0

+    2.7911   -1.4889    0.0030 C   0  0  0

+    3.8621    0.6573    0.0019 C   0  0  0

+    3.9229   -0.7363    0.0047 C   0  0  0

+   -2.3315    2.0064    0.0000 H   0  0  0

+   -1.8740   -2.8675    0.0000 H   0  0  0

+    0.9929    3.1638    0.0000 H   0  0  0

+   -0.8215    3.0371    0.0000 H   0  0  0

+   -4.0416   -1.8337    0.0000 H   0  0  0

+    2.6316    2.3530    0.0000 H   0  0  0

+   -4.2615    1.7296    0.0000 H   0  0  0

+   -5.6487    1.1994    0.0000 H   0  0  0

+   -5.1185   -0.1878    0.0000 H   0  0  0

+    2.8560   -2.5370    0.0000 H   0  0  0

+    4.7519    1.2149    0.0000 H   0  0  0

+    4.8591   -1.2121    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 12 15  2  0

+ 14 16  2  0

+  7 10  2  0

+  9 11  1  0

+ 15 16  1  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+  8 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1576-87-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.7132    0.1600   -0.4784 C   0  0  0

+   -0.4171    0.2220    0.2285 C   0  0  0

+    2.0202    0.5645    0.1534 C   0  0  0

+   -1.6856   -0.1705   -0.3847 C   0  0  0

+    2.9837   -0.6240    0.1376 C   0  0  0

+   -2.7131   -0.1141    0.2579 O   0  0  0

+    0.8351   -0.8284    0.0000 H   0  0  0

+   -0.5389    1.2104    0.0000 H   0  0  0

+    2.8670    1.0886    0.0000 H   0  0  0

+    1.6076    1.4709    0.0000 H   0  0  0

+   -1.5638   -1.1589    0.0000 H   0  0  0

+    2.2101   -1.2511    0.0000 H   0  0  0

+    3.6108   -1.3976    0.0000 H   0  0  0

+    3.7573    0.0031    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  2  0

+  1  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1555-94-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.4790   -0.2607    0.0018 C   0  0  0

+   -1.4936    0.7277    0.0012 C   0  0  0

+    0.8724    0.1448    0.0006 C   0  0  0

+   -0.8105   -1.5546   -0.0020 N   0  0  0

+   -1.1394    2.0869   -0.0010 C   0  0  0

+   -2.8412    0.3218    0.0025 C   0  0  0

+    1.1779    1.4759   -0.0011 C   0  0  0

+    1.8641   -0.7835    0.0016 O   0  0  0

+   -2.0646   -1.9369   -0.0063 C   0  0  0

+    0.1752    2.4420   -0.0026 C   0  0  0

+   -3.1109   -1.0174    0.0042 C   0  0  0

+    3.1005   -0.0671   -0.0001 C   0  0  0

+    4.2649   -1.0595    0.0010 C   0  0  0

+   -1.8812    2.8222    0.0000 H   0  0  0

+   -3.6136    1.0249    0.0000 H   0  0  0

+    2.1790    1.7738    0.0000 H   0  0  0

+   -2.2849   -2.9579    0.0000 H   0  0  0

+    0.4351    3.4536    0.0000 H   0  0  0

+   -4.1005   -1.3515    0.0000 H   0  0  0

+    3.8635    0.6462    0.0000 H   0  0  0

+    2.4781    0.7717    0.0000 H   0  0  0

+    3.5874   -1.8544    0.0000 H   0  0  0

+    5.0598   -1.7370    0.0000 H   0  0  0

+    4.9424   -0.2646    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+  8 12  1  0

+ 12 13  1  0

+  7 10  1  0

+  9 11  2  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+32959-60-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.1667   -0.1570    0.0125 C   0  0  0

+   -1.6440   -0.2091    0.0109 C   0  0  0

+    0.5827   -0.1507    1.0855 N   0  0  0

+    0.6054   -0.1150   -1.0898 O   0  0  0

+   -2.3869    0.9723    0.0197 C   0  0  0

+   -2.3020   -1.4401   -0.0052 C   0  0  0

+    1.8857   -0.0977    0.7077 C   0  0  0

+    1.8978   -0.0747   -0.6965 C   0  0  0

+   -3.7656    0.9166    0.0177 C   0  0  0

+   -1.6849    2.3057    0.0318 C   0  0  0

+   -3.6808   -1.4817   -0.0070 C   0  0  0

+    3.0933   -0.0686    1.4098 C   0  0  0

+    3.1060   -0.0238   -1.3744 C   0  0  0

+   -4.4115   -0.3066    0.0070 C   0  0  0

+    4.2831   -0.0141    0.7194 C   0  0  0

+    4.2902    0.0078   -0.6677 C   0  0  0

+   -1.7888   -2.2678    0.0000 H   0  0  0

+   -4.2851    1.7404    0.0000 H   0  0  0

+   -0.8231    1.8520    0.0000 H   0  0  0

+   -1.2312    3.1675    0.0000 H   0  0  0

+   -2.5467    2.7594    0.0000 H   0  0  0

+   -4.1410   -2.3400    0.0000 H   0  0  0

+    3.1273   -1.0419    0.0000 H   0  0  0

+    3.0725    0.9495    0.0000 H   0  0  0

+   -5.3848   -0.3409    0.0000 H   0  0  0

+    4.8737   -0.7885    0.0000 H   0  0  0

+    5.0702    0.5910    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  8 13  1  0

+  9 14  2  0

+ 12 15  2  0

+ 13 16  2  0

+  7  8  2  0

+ 11 14  1  0

+ 15 16  1  0

+  6 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+82-50-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.9482    0.4533    0.0908 C   0  0  0

+   -0.0311    1.4643    0.0893 C   0  0  0

+    2.2903    0.7929   -0.0384 C   0  0  0

+    0.5392   -0.9623    0.2239 C   0  0  0

+   -1.4587    1.1012    0.2261 C   0  0  0

+    0.3514    2.7946   -0.0416 C   0  0  0

+    2.6543    2.1229   -0.1677 C   0  0  0

+    3.5241   -0.4650   -0.0382 S   0  0  0

+   -0.8847   -1.3221    0.0459 C   0  0  0

+    1.3630   -1.8191    0.4759 O   0  0  0

+   -1.8639   -0.3115    0.0555 C   0  0  0

+   -2.2885    1.9528    0.4759 O   0  0  0

+    1.6925    3.1158   -0.1701 C   0  0  0

+    4.8489    0.1970   -0.3893 O   0  0  0

+    3.6482   -0.8838    1.3140 O   0  0  0

+    3.2126   -1.3116   -1.1361 O   0  0  0

+   -1.2637   -2.6499   -0.1202 C   0  0  0

+   -3.2033   -0.6490   -0.1068 C   0  0  0

+   -2.6009   -2.9682   -0.2858 C   0  0  0

+   -3.5642   -1.9761   -0.2658 C   0  0  0

+   -4.2400    0.4075   -0.1090 N   0  3  0

+   -5.2373    0.2837    0.5793 O   0  0  0

+   -4.0958    1.4008   -0.7990 O   0  5  0

+   -0.3651    3.5440    0.0000 H   0  0  0

+    3.6585    2.3806    0.0000 H   0  0  0

+    1.9821    4.1113    0.0000 H   0  0  0

+    5.7763    0.6604    0.0000 H   0  0  0

+   -0.5470   -3.3991    0.0000 H   0  0  0

+   -2.8906   -3.9637    0.0000 H   0  0  0

+   -4.5681   -2.2352    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  8 14  1  0

+  8 15  2  0

+  8 16  2  0

+  9 17  1  0

+ 11 18  1  0

+ 17 19  2  0

+ 18 20  2  0

+ 18 21  1  0

+ 21 22  2  0

+ 21 23  1  0

+  7 13  2  0

+  9 11  2  0

+ 19 20  1  0

+  6 24  1  0

+  7 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 17 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+62-56-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.4994    0.0000    0.0016 C   0  0  0

+    1.1733   -1.1672   -0.0005 N   0  0  0

+    1.1733    1.1672   -0.0005 N   0  0  0

+   -1.2126    0.0000   -0.0002 S   0  0  0

+    0.6679   -2.0426    0.0000 H   0  0  0

+    2.1841   -1.1672    0.0000 H   0  0  0

+    2.1841    1.1672    0.0000 H   0  0  0

+    0.6679    2.0426    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+60784-46-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+    0.2378   -0.5094   -0.4278 N   0  0  0

+   -0.7293    0.4288   -0.4604 C   0  0  0

+    1.6348   -0.1295   -0.6523 C   0  0  0

+   -0.0660   -1.7410   -0.1938 N   0  0  0

+   -2.0144    0.0793   -0.2539 N   0  0  0

+   -0.4425    1.5895   -0.6759 O   0  0  0

+    2.2883    0.2242    0.6851 C   0  0  0

+    0.8079   -2.5889   -0.1644 O   0  0  0

+   -3.0656    1.0991   -0.2893 C   0  0  0

+    4.0075    0.6918    0.4089 Cl  0  0  0

+   -4.4223    0.4424   -0.0263 C   0  0  0

+   -4.4079   -0.1824    1.2588 O   0  0  0

+    1.4548   -1.1120    0.0000 H   0  0  0

+    2.4431   -0.7163    0.0000 H   0  0  0

+   -2.2638   -0.8879    0.0000 H   0  0  0

+    2.4683    1.2067    0.0000 H   0  0  0

+    1.4800    0.8110    0.0000 H   0  0  0

+   -2.2914    1.7302    0.0000 H   0  0  0

+   -3.6024    1.9414    0.0000 H   0  0  0

+   -4.7253    1.3942    0.0000 H   0  0  0

+   -5.4075    0.2777    0.0000 H   0  0  0

+   -4.3849   -1.1810    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  7 10  1  0

+  9 11  1  0

+ 11 12  1  0

+  3 13  1  0

+  3 14  1  0

+  5 15  1  0

+  7 16  1  0

+  7 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+84174-22-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.3856    0.6932    0.5509 C   0  0  0

+   -1.8072    1.0946    0.8495 C   0  0  0

+    0.5063    1.6263    0.0555 C   0  0  0

+    0.0275   -0.6061    0.7778 C   0  0  0

+   -2.7183    0.3511   -0.0242 N   0  0  0

+    1.8101    1.2590   -0.2181 C   0  0  0

+    1.3315   -0.9747    0.5045 C   0  0  0

+   -3.0846   -0.8443    0.2935 N   0  0  0

+   -3.2133    0.9651   -1.2588 C   0  0  0

+    2.2229   -0.0429    0.0039 C   0  0  0

+   -3.8421   -1.4624   -0.4330 O   0  0  0

+    3.8607   -0.5051   -0.3396 Cl  0  0  0

+   -1.3501    1.9750    0.0000 H   0  0  0

+   -2.5769    1.7204    0.0000 H   0  0  0

+    0.2449    2.5832    0.0000 H   0  0  0

+   -0.6625   -1.3188    0.0000 H   0  0  0

+    2.5001    1.9717    0.0000 H   0  0  0

+    1.5923   -1.9318    0.0000 H   0  0  0

+   -2.4410    1.5877    0.0000 H   0  0  0

+   -3.8359    1.7374    0.0000 H   0  0  0

+   -3.9856    0.3425    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  8 11  2  0

+ 10 12  1  0

+  7 10  2  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+623-24-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -2.6130    0.0131   -1.2330 C   0  0  0

+   -3.9969   -0.0017    0.1633 Br  0  0  0

+   -1.2503    0.0062   -0.5897 C   0  0  0

+   -0.6254   -1.1938   -0.3073 C   0  0  0

+   -0.6227    1.2004   -0.2871 C   0  0  0

+    0.6248   -1.2001    0.2829 C   0  0  0

+    0.6272    1.1941    0.3029 C   0  0  0

+    1.2498   -0.0063    0.5906 C   0  0  0

+    2.6125   -0.0132    1.2340 C   0  0  0

+    3.9965    0.0016   -0.1623 Br  0  0  0

+   -2.1059    0.8917    0.0000 H   0  0  0

+   -3.1250    0.8889    0.0000 H   0  0  0

+   -1.1538   -2.0598    0.0000 H   0  0  0

+   -1.1451    2.0700    0.0000 H   0  0  0

+    1.1479   -2.0693    0.0000 H   0  0  0

+    1.1563    2.0596    0.0000 H   0  0  0

+    2.1054   -0.8918    0.0000 H   0  0  0

+    3.1245   -0.8890    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  5  2  0

+  8  6  2  0

+  9  8  1  0

+ 10  9  1  0

+  7  8  1  0

+  1 11  1  0

+  1 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+89873-24-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 40                          1 V2000

+    1.1836    0.0011   -0.8074 C   0  0  0

+    1.7395   -1.2060   -0.3330 C   0  0  0

+    1.7472    1.2061   -0.3459 C   0  0  0

+    0.1311    0.0006   -1.6947 N   0  0  0

+    2.8281   -1.1756    0.5768 C   0  0  0

+    1.2212   -2.4426   -0.7552 C   0  0  0

+    2.8698    1.1507    0.5931 C   0  0  0

+    1.2620    2.4562   -0.7610 C   0  0  0

+   -1.1695    0.0048   -1.2246 C   0  0  0

+    3.3456   -0.0226    0.9996 N   0  0  0

+    3.3642   -2.3977    1.0362 C   0  0  0

+    1.7667   -3.5986   -0.2885 C   0  0  0

+    3.4249    2.3640    1.0475 C   0  0  0

+    1.8425    3.5915   -0.2841 C   0  0  0

+   -2.2367    0.0043   -2.1313 C   0  0  0

+   -1.4105    0.0036    0.1544 C   0  0  0

+    2.8366   -3.5737    0.6058 C   0  0  0

+    2.9109    3.5434    0.6083 C   0  0  0

+   -3.5187    0.0079   -1.6791 C   0  0  0

+   -2.6856    0.0073    0.6264 C   0  0  0

+   -3.7733    0.0122   -0.2836 C   0  0  0

+   -5.0197    0.0157    0.1668 N   0  0  0

+   -5.2174    0.0191    1.2733 N   0  3  0

+   -5.4151    0.0225    2.3798 N   0  5  0

+    0.1298   -0.9490    0.0000 H   0  0  0

+    0.2719   -2.4635    0.0000 H   0  0  0

+    0.3137    2.5048    0.0000 H   0  0  0

+    4.3138   -2.4017    0.0000 H   0  0  0

+    1.2677   -4.4065    0.0000 H   0  0  0

+    4.3744    2.3554    0.0000 H   0  0  0

+    1.3653    4.4124    0.0000 H   0  0  0

+   -2.2378   -0.9453    0.0000 H   0  0  0

+   -1.4095   -0.9460    0.0000 H   0  0  0

+    3.3619   -4.3648    0.0000 H   0  0  0

+    3.4489    4.3258    0.0000 H   0  0  0

+   -3.5281   -0.9416    0.0000 H   0  0  0

+   -2.6891   -0.9423    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 20 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+548-04-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 61                          1 V2000

+    0.7006    0.0812   -0.0011 C   0  0  0

+   -0.7004    0.0824   -0.0034 C   0  0  0

+    1.4195    1.3426   -0.1389 C   0  0  0

+    1.4215   -1.1772    0.1448 C   0  0  0

+   -1.4171    1.3448    0.1370 C   0  0  0

+   -1.4236   -1.1750   -0.1468 C   0  0  0

+    0.6979    2.5572   -0.2336 C   0  0  0

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+    0.7081   -2.3961    0.1866 C   0  0  0

+    2.8326   -1.1695    0.2279 C   0  0  0

+   -0.6933    2.5579    0.2348 C   0  0  0

+   -2.8268    1.3423    0.1892 C   0  0  0

+   -0.7123   -2.3952   -0.1861 C   0  0  0

+   -2.8347   -1.1649   -0.2304 C   0  0  0

+    1.3725    3.6550   -0.7595 C   0  0  0

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+    0.6468    4.8214   -1.3853 C   0  0  0

+    4.7820    0.1020    0.1245 O   0  0  0

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+    2.7811   -3.5412    0.6733 C   0  0  0

+    0.7421   -4.6769    0.9580 O   0  0  0

+    4.8588   -2.4092    0.5329 O   0  0  0

+   -2.7423    3.6535    0.8609 C   0  0  0

+   -0.6383    4.8193    1.3912 C   0  0  0

+   -4.7816    0.1110   -0.1307 O   0  0  0

+   -4.8410    2.5763    0.5771 O   0  0  0

+   -2.7874   -3.5375   -0.6710 C   0  0  0

+   -0.7505   -4.6777   -0.9516 O   0  0  0

+   -4.8631   -2.4013   -0.5345 O   0  0  0

+    3.2412    4.5598    0.0000 H   0  0  0

+    1.5248    5.3676    0.0000 H   0  0  0

+    0.1006    5.6994    0.0000 H   0  0  0

+   -0.2312    4.2752    0.0000 H   0  0  0

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+    3.2874   -4.4428    0.0000 H   0  0  0

+    0.2208   -5.5699    0.0000 H   0  0  0

+    5.8925   -2.4368    0.0000 H   0  0  0

+   -3.2330    4.5637    0.0000 H   0  0  0

+    0.2384    4.2711    0.0000 H   0  0  0

+   -0.0901    5.6960    0.0000 H   0  0  0

+   -1.5150    5.3675    0.0000 H   0  0  0

+   -5.8742    2.6165    0.0000 H   0  0  0

+   -3.2954   -4.4382    0.0000 H   0  0  0

+   -0.2311   -5.5718    0.0000 H   0  0  0

+   -5.8968   -2.4271    0.0000 H   0  0  0

+  1  2  2  0

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+ 33 50  1  0

+ 35 51  1  0

+ 36 52  1  0

+ 37 53  1  0

+ 38 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+89837-94-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+   -0.3397    0.1471   -0.0084 N   0  0  0

+    0.5397   -0.7477    0.7480 C   0  0  0

+   -1.4036   -0.4090   -0.8481 C   0  0  0

+   -0.1808    1.4249    0.0692 N   0  0  0

+    1.6935   -1.0921   -0.0635 O   0  0  0

+   -2.6643   -0.5492   -0.0344 C   0  0  0

+   -0.9119    2.1688   -0.5596 O   0  0  0

+    2.7986   -0.3317   -0.0157 C   0  0  0

+   -3.9139   -1.1018   -0.6702 C   0  0  0

+   -2.6732   -0.2186    1.1270 O   0  0  0

+    3.9961   -0.6891   -0.8580 C   0  0  0

+    2.8333    0.6392    0.7026 O   0  0  0

+   -0.3157   -1.1308    0.0000 H   0  0  0

+    0.6011   -1.6830    0.0000 H   0  0  0

+   -1.6709   -1.3073    0.0000 H   0  0  0

+   -0.6802   -1.0050    0.0000 H   0  0  0

+   -4.2930   -0.2446    0.0000 H   0  0  0

+   -4.7711   -1.4809    0.0000 H   0  0  0

+   -3.5348   -1.9590    0.0000 H   0  0  0

+    3.7280   -1.5872    0.0000 H   0  0  0

+    4.8942   -0.9572    0.0000 H   0  0  0

+    4.2642    0.2090    0.0000 H   0  0  0

+  1  2  1  0

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+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106-92-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.6964    0.3492   -0.4629 C   0  0  0

+   -3.0456   -0.3670   -0.3761 C   0  0  0

+   -2.5894    0.5306    0.6379 O   0  0  0

+   -0.5798   -0.6161   -0.0599 C   0  0  0

+    0.6804    0.0528   -0.1409 O   0  0  0

+    1.6771   -0.8956    0.2452 C   0  0  0

+    3.0370   -0.2496    0.1809 C   0  0  0

+    3.1508    1.0018   -0.1893 C   0  0  0

+   -1.2330    1.2925    0.0000 H   0  0  0

+   -4.0846   -0.2091    0.0000 H   0  0  0

+   -2.8692   -1.4031    0.0000 H   0  0  0

+   -1.3597   -1.3206    0.0000 H   0  0  0

+    0.0234   -1.4767    0.0000 H   0  0  0

+    0.8652   -1.5629    0.0000 H   0  0  0

+    2.2404   -1.7828    0.0000 H   0  0  0

+    3.8990   -0.8508    0.0000 H   0  0  0

+    4.1048    1.4427    0.0000 H   0  0  0

+    2.2920    1.6075    0.0000 H   0  0  0

+  1  2  1  0

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+  4 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+25834-80-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 46                          1 V2000

+    0.8619    1.0553    0.6026 C   0  0  0

+    0.0429    0.1511   -0.0451 C   0  0  0

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+    4.0303   -3.1033    0.0000 H   0  0  0

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+   -2.4267   -2.1963    0.0000 H   0  0  0

+   -5.9723    0.6870    0.0000 H   0  0  0

+   -4.4900   -2.6413    0.0000 H   0  0  0

+    6.0560   -3.0364    0.0000 H   0  0  0

+    6.9146   -1.6837    0.0000 H   0  0  0

+   -7.1141   -0.3770    0.0000 H   0  0  0

+   -6.8797   -1.9620    0.0000 H   0  0  0

+  1  2  1  0

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+ 21 41  1  0

+ 21 42  1  0

+ 23 43  1  0

+ 23 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+118745-15-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 37                          1 V2000

+   -0.5599    0.0456    0.0459 C   0  0  0

+   -1.9678    0.1089    0.0121 C   0  0  0

+    0.1871    1.2416   -0.0121 C   0  0  0

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+    2.4047    2.3732   -0.0359 C   0  0  0

+    2.1421   -2.4604    0.2696 N   0  0  0

+   -4.7468    0.2350   -0.0546 C   0  0  0

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+    3.7793    2.3134   -0.0040 C   0  0  0

+    2.4454   -3.0692   -0.7408 O   0  0  0

+    4.4316    1.0912    0.0849 C   0  0  0

+    0.0802    3.3629    0.0000 H   0  0  0

+   -0.2323   -3.3197    0.0000 H   0  0  0

+   -2.3138    3.4757    0.0000 H   0  0  0

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+  1  2  1  0

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+ 14 28  1  0

+ 16 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 22 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+94730-48-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 80 85                          1 V2000

+   -0.5898   -1.5554    0.1931 C   0  0  0

+   -1.4675   -2.4080    0.8140 C   0  0  0

+    0.8364   -1.9379   -0.1094 C   0  0  2

+   -1.0083   -0.2747   -0.1918 C   0  0  0

+   -2.7853   -2.0014    1.0611 C   0  0  0

+   -1.0735   -3.7920    1.2622 C   0  0  0

+    1.2606   -3.1417    0.7288 C   0  0  0

+    1.6930   -0.8330    0.1861 O   0  0  0

+   -2.3154    0.1444    0.0460 C   0  0  0

+   -0.1334    0.5640   -0.8005 O   0  0  0

+   -3.2171   -0.7310    0.6841 C   0  0  0

+   -3.6479   -2.8512    1.6717 O   0  0  0

+    0.2059   -4.2419    0.5605 C   0  0  2

+    2.6695   -0.7773   -0.8558 C   0  0  1

+   -2.7555    1.4908   -0.3601 C   0  0  0

+   -4.6023   -0.3026    0.9435 C   0  0  0

+   -0.0691   -4.4619   -0.9047 C   0  0  0

+    0.6769   -5.4557    1.1496 O   0  0  0

+    3.1873    0.6563   -0.9935 C   0  0  0

+    3.7504   -1.6533   -0.5417 O   0  0  0

+   -4.1425    1.9192   -0.1040 C   0  0  0

+   -1.9754    2.2474   -0.9062 O   0  0  0

+   -5.0429    1.0483    0.5372 C   0  0  0

+   -5.3817   -1.0588    1.4902 O   0  0  0

+    0.8166   -5.3791   -1.7082 C   0  0  0

+   -0.9991   -3.9033   -1.4351 O   0  0  0

+    3.7985    1.0969    0.3414 C   0  0  2

+    4.2034   -1.3264    0.7706 C   0  0  2

+   -4.5690    3.1944   -0.4875 C   0  0  0

+   -6.3489    1.4622    0.7779 C   0  0  0

+    0.3555   -5.4227   -3.0601 O   0  0  0

+    4.4423    2.4069    0.1764 N   0  0  0

+    4.8468    0.0622    0.7660 C   0  0  1

+    5.2313   -2.3631    1.2283 C   0  0  0

+   -5.8808    3.5865   -0.2397 C   0  0  0

+   -3.7077    4.0454   -1.0980 O   0  0  0

+   -6.7568    2.7295    0.3951 C   0  0  0

+    3.3630    3.3916    0.0250 C   0  0  0

+    5.1140    2.7101    1.4470 C   0  0  0

+    5.9354    0.0797   -0.1594 O   0  0  0

+   -4.4324    5.2488   -1.3603 C   0  0  0

+    3.9543    4.8019    0.0216 C   0  0  0

+    2.6557    3.1531   -1.2437 C   0  0  0

+    5.6615    4.1374    1.4080 C   0  0  0

+    4.5835    5.0636    1.2758 O   0  0  0

+    2.1098    2.9690   -2.2228 N   0  0  0

+    0.1512   -2.6778    0.0000 H   0  0  0

+   -2.0793   -3.8647    0.0000 H   0  0  0

+   -1.2072   -4.7916    0.0000 H   0  0  0

+    1.8714   -3.9442    0.0000 H   0  0  0

+    2.1482   -2.6629    0.0000 H   0  0  0

+    0.5946    1.2619    0.0000 H   0  0  0

+   -4.3663   -3.5589    0.0000 H   0  0  0

+    2.3599   -1.7371    0.0000 H   0  0  0

+    1.0417   -6.3959    0.0000 H   0  0  0

+    2.8884    1.6195    0.0000 H   0  0  0

+    2.1791    0.6794    0.0000 H   0  0  0

+    1.1327   -6.3368    0.0000 H   0  0  0

+    1.6798   -4.8577    0.0000 H   0  0  0

+    3.0281    1.7477    0.0000 H   0  0  0

+    3.4255   -0.6846    0.0000 H   0  0  0

+   -7.0604    0.7475    0.0000 H   0  0  0

+   -0.6485   -5.5176    0.0000 H   0  0  0

+    5.2222    0.9982    0.0000 H   0  0  0

+    4.5152   -3.0732    0.0000 H   0  0  0

+    5.9414   -3.0792    0.0000 H   0  0  0

+    5.9474   -1.6530    0.0000 H   0  0  0

+   -6.1225    4.5656    0.0000 H   0  0  0

+   -7.7358    2.9716    0.0000 H   0  0  0

+    2.6759    4.1298    0.0000 H   0  0  0

+    5.2752    1.7146    0.0000 H   0  0  0

+    6.1171    2.6066    0.0000 H   0  0  0

+    6.9437    0.0959    0.0000 H   0  0  0

+   -3.5685    5.7691    0.0000 H   0  0  0

+   -4.9527    6.1127    0.0000 H   0  0  0

+   -5.2963    4.7285    0.0000 H   0  0  0

+    3.8231    5.8018    0.0000 H   0  0  0

+    2.9548    4.9359    0.0000 H   0  0  0

+    6.5556    3.6710    0.0000 H   0  0  0

+    6.2270    4.9724    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+ 33 40  1  0

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+ 39 44  1  0

+ 42 45  1  0

+ 43 46  3  0

+  7 13  1  0

+  9 11  2  0

+ 21 23  2  0

+ 28 33  1  0

+ 35 37  1  0

+ 44 45  1  0

+  3 47  1  0

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+  6 49  1  0

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+ 10 52  1  0

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+ 41 76  1  0

+ 42 77  1  0

+ 42 78  1  0

+ 44 79  1  0

+ 44 80  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+51-79-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.3538   -0.4757    0.0000 O   0  0  0

+   -0.9179   -0.0336    0.0000 C   0  0  0

+    1.4525    0.4736    0.0000 C   0  0  0

+   -1.9377   -0.9147    0.0000 N   0  0  0

+   -1.1462    1.1599    0.0000 O   0  0  0

+    2.7815   -0.2845    0.0000 C   0  0  0

+    2.0494    1.2893    0.0000 H   0  0  0

+    0.7094    1.1588    0.0000 H   0  0  0

+   -2.8924   -0.5827    0.0000 H   0  0  0

+   -1.7478   -1.9075    0.0000 H   0  0  0

+    2.2807   -1.1625    0.0000 H   0  0  0

+    3.6595   -0.7853    0.0000 H   0  0  0

+    3.2823    0.5935    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  6 11  1  0

+  6 12  1  0

+  6 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+473-90-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.0000   -0.5480   -0.0013 C   0  0  0

+   -1.2917    0.1977   -0.0004 C   0  0  0

+    1.2917    0.1977   -0.0005 C   0  0  0

+    0.0000   -1.7561    0.0024 O   0  0  0

+   -2.4571   -0.4752   -0.0012 O   0  0  0

+   -1.2917    1.4105    0.0009 O   0  0  0

+    2.4571   -0.4752   -0.0013 O   0  0  0

+    1.2917    1.4105    0.0009 O   0  0  0

+   -3.3311   -0.9799    0.0000 H   0  0  0

+    3.3311   -0.9799    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  5  9  1  0

+  7 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+478-45-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.6322    0.8075   -0.0020 C   0  0  0

+   -0.8151   -0.5884   -0.0012 C   0  0  0

+    0.7315    1.3746   -0.0017 C   0  0  0

+   -1.7440    1.6544    0.0028 C   0  0  0

+    0.3581   -1.4869    0.0000 C   0  0  0

+   -2.0998   -1.1181   -0.0010 C   0  0  0

+    1.9003    0.4810   -0.0010 C   0  0  0

+    0.8884    2.5806   -0.0024 O   0  0  0

+   -3.0259    1.1164    0.0082 C   0  0  0

+   -1.5724    2.9997    0.0025 O   0  0  0

+    1.7214   -0.9164    0.0003 C   0  0  0

+    0.2022   -2.6921    0.0010 O   0  0  0

+   -3.2062   -0.2650   -0.0016 C   0  0  0

+    3.1954    1.0143   -0.0006 C   0  0  0

+    2.8296   -1.7535    0.0009 C   0  0  0

+   -4.5732   -0.8303   -0.0015 C   0  0  0

+    4.2928    0.1631    0.0005 C   0  0  0

+    3.3772    2.3579   -0.0018 O   0  0  0

+    4.1125   -1.2108    0.0008 C   0  0  0

+   -5.6412   -0.0097   -0.0021 O   0  0  0

+   -4.7324   -2.0342   -0.0008 O   0  0  0

+    5.1924   -2.0327    0.0014 O   0  0  0

+   -2.2381   -2.1526    0.0000 H   0  0  0

+   -3.8558    1.7494    0.0000 H   0  0  0

+   -1.4403    4.0350    0.0000 H   0  0  0

+    2.7012   -2.7893    0.0000 H   0  0  0

+    5.2580    0.5602    0.0000 H   0  0  0

+    3.5171    3.3922    0.0000 H   0  0  0

+   -6.4688    0.6262    0.0000 H   0  0  0

+    6.0229   -2.6648    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

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+  5 11  1  0

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+  6 13  2  0

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+ 11 15  1  0

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+  7 11  2  0

+  9 13  1  0

+ 17 19  1  0

+  6 23  1  0

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+ 10 25  1  0

+ 15 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 20 29  1  0

+ 22 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+17987-99-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+   -0.8632    0.7501    0.0052 C   0  0  0

+   -1.4056   -0.5540   -0.0060 C   0  0  0

+    0.4688    0.9170    0.0059 N   0  3  0

+   -1.7291    1.8561    0.0213 C   0  0  0

+   -0.5634   -1.6347   -0.0165 N   0  3  0

+   -2.7892   -0.7227   -0.0058 C   0  0  0

+    1.2761   -0.1441   -0.0039 C   0  0  0

+    0.9408    2.0398    0.0151 O   0  5  0

+   -3.0776    1.6572    0.0259 C   0  0  0

+    0.7565   -1.4365   -0.0159 C   0  0  0

+   -1.0885   -2.9497   -0.0273 O   0  5  0

+   -3.6073    0.3710    0.0053 C   0  0  0

+    2.7384    0.0532   -0.0034 C   0  0  0

+    3.5613   -1.0080    0.1069 O   0  0  0

+    3.2004    1.1725   -0.1026 O   0  0  0

+   -1.3485    2.8089    0.0000 H   0  0  0

+   -3.1922   -1.6662    0.0000 H   0  0  0

+   -3.7093    2.4656    0.0000 H   0  0  0

+    1.3926   -2.2415    0.0000 H   0  0  0

+   -4.6252    0.2423    0.0000 H   0  0  0

+    4.1900   -1.8188    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+ 13 14  1  0

+ 13 15  2  0

+  7 10  1  0

+  9 12  1  0

+  4 16  1  0

+  6 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+ 14 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+371-40-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.5085    0.0001    0.0019 C   0  0  0

+   -0.8130   -1.2022    0.0013 C   0  0  0

+   -0.8132    1.2020    0.0014 C   0  0  0

+   -2.9067    0.0001   -0.0028 N   0  0  0

+    0.5680   -1.1998    0.0002 C   0  0  0

+    0.5682    1.1996    0.0003 C   0  0  0

+    1.2594    0.0001   -0.0003 C   0  0  0

+    2.6104    0.0001   -0.0010 F   0  0  0

+   -1.3311   -2.1022    0.0000 H   0  0  0

+   -1.3313    2.1020    0.0000 H   0  0  0

+   -3.4259    0.8994    0.0000 H   0  0  0

+   -3.4259   -0.8992    0.0000 H   0  0  0

+    1.0884   -2.0985    0.0000 H   0  0  0

+    1.0886    2.0983    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  7  8  1  0

+  6  7  2  0

+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2319-96-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.1296   -0.2487   -0.0021 C   0  0  0

+   -1.5326   -0.6872   -0.0017 C   0  0  0

+    0.1564    1.1870   -0.0002 C   0  0  0

+    0.9040   -1.1708    0.0015 C   0  0  0

+   -2.5578    0.2819    0.0005 C   0  0  0

+   -1.8605   -2.0440   -0.0030 C   0  0  0

+    1.4722    1.6368   -0.0010 C   0  0  0

+   -0.9552    2.1362    0.0020 C   0  0  0

+    2.2287   -0.7244    0.0016 C   0  0  0

+   -2.2306    1.7039    0.0019 C   0  0  0

+   -3.8955   -0.1384    0.0009 C   0  0  0

+   -3.1833   -2.4250   -0.0021 C   0  0  0

+    2.5185    0.7116   -0.0035 C   0  0  0

+    3.3051   -1.6339    0.0060 C   0  0  0

+   -3.3484    2.7146    0.0032 C   0  0  0

+   -4.1921   -1.4701   -0.0008 C   0  0  0

+    3.8645    1.1314   -0.0039 C   0  0  0

+    4.5800   -1.1636    0.0067 C   0  0  0

+    4.8561    0.2027   -0.0059 C   0  0  0

+    0.6940   -2.1975    0.0000 H   0  0  0

+   -1.1036   -2.7688    0.0000 H   0  0  0

+    1.6777    2.6644    0.0000 H   0  0  0

+   -0.7573    3.1653    0.0000 H   0  0  0

+   -4.6674    0.5704    0.0000 H   0  0  0

+   -3.4311   -3.4432    0.0000 H   0  0  0

+    3.1236   -2.6660    0.0000 H   0  0  0

+   -2.6456    3.4919    0.0000 H   0  0  0

+   -4.1257    3.4174    0.0000 H   0  0  0

+   -4.0512    1.9373    0.0000 H   0  0  0

+   -5.1942   -1.7766    0.0000 H   0  0  0

+    4.0985    2.1529    0.0000 H   0  0  0

+    5.3758   -1.8454    0.0000 H   0  0  0

+    5.8543    0.5218    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  2  0

+  9 14  1  0

+ 10 15  1  0

+ 11 16  2  0

+ 13 17  1  0

+ 14 18  2  0

+ 17 19  2  0

+  8 10  1  0

+  9 13  1  0

+ 12 16  1  0

+ 18 19  1  0

+  4 20  1  0

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+  7 22  1  0

+  8 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 14 26  1  0

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+ 15 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1822-51-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.3564    0.0039   -1.0016 C   0  0  0

+   -2.4874   -0.0011    0.4025 Cl  0  0  0

+    0.0652    0.0018   -0.5016 C   0  0  0

+    0.7344   -1.1901   -0.2705 C   0  0  0

+    0.7370    1.1920   -0.2670 C   0  0  0

+    2.0378   -1.1528    0.1881 C   0  0  0

+    2.0399    1.1509    0.1914 C   0  0  0

+    2.6436   -0.0020    0.4055 N   0  0  0

+   -0.8679    0.8509    0.0000 H   0  0  0

+   -1.8474    0.8495    0.0000 H   0  0  0

+    0.2525   -2.0409    0.0000 H   0  0  0

+    0.2574    2.0441    0.0000 H   0  0  0

+    2.5551   -1.9826    0.0000 H   0  0  0

+    2.5593    1.9794    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  5  2  0

+  8  6  2  0

+  7  8  1  0

+  1  9  1  0

+  1 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2449-49-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+    0.3365   -0.2296    0.2839 C   0  0  0

+   -1.1184   -0.5436    0.5197 C   0  0  0

+    0.7738    1.0813    0.3107 C   0  0  0

+    1.2350   -1.2533    0.0463 C   0  0  0

+   -1.9311    0.6406    0.2110 N   0  0  0

+   -1.5428   -1.7030   -0.3839 C   0  0  0

+    2.1086    1.3693    0.0943 C   0  0  0

+    2.5693   -0.9653   -0.1699 C   0  0  0

+   -1.7823    0.8911   -1.2288 C   0  0  0

+   -3.3327    0.2595    0.4305 C   0  0  0

+    3.0057    0.3464   -0.1489 C   0  0  0

+   -2.1345   -0.6716    0.0000 H   0  0  0

+    0.0903    1.8440    0.0000 H   0  0  0

+    0.9139   -2.2258    0.0000 H   0  0  0

+   -2.5045   -1.3510    0.0000 H   0  0  0

+   -1.8948   -2.6647    0.0000 H   0  0  0

+   -0.5811   -2.0550    0.0000 H   0  0  0

+    2.4299    2.3417    0.0000 H   0  0  0

+    3.2531   -1.7277    0.0000 H   0  0  0

+   -0.9018    0.3681    0.0000 H   0  0  0

+   -1.2593    1.7716    0.0000 H   0  0  0

+   -2.6628    1.4141    0.0000 H   0  0  0

+   -3.6014    1.2478    0.0000 H   0  0  0

+   -4.3210   -0.0092    0.0000 H   0  0  0

+   -3.0640   -0.7288    0.0000 H   0  0  0

+    4.0095    0.5493    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  1  0

+  7 11  2  0

+  8 11  1  0

+  2 12  1  0

+  3 13  1  0

+  4 14  1  0

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+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+127045-41-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+    0.0779   -0.3684   -0.0683 C   0  0  0

+   -1.2938   -0.6316   -0.0774 C   0  0  0

+    0.5241    0.9609   -0.0163 C   0  0  0

+    0.9911   -1.4068   -0.1224 N   0  0  0

+   -2.1912    0.4227   -0.0521 C   0  0  0

+   -1.7713   -1.9010   -0.0962 O   0  0  0

+    1.9754    1.2238    0.0069 C   0  0  0

+   -0.3942    2.0122    0.0113 C   0  0  0

+    2.3143   -1.2059   -0.0821 C   0  0  0

+    0.4719   -2.7798   -0.2408 C   0  0  2

+   -3.6714    0.1402   -0.0718 C   0  0  0

+   -1.7450    1.7363   -0.0095 C   0  0  0

+   -0.9098   -2.7022   -0.8998 C   0  0  0

+    2.8698    0.0559   -0.0200 C   0  0  0

+    2.4147    2.3597    0.0464 O   0  0  0

+    0.3382   -3.3964    1.1531 C   0  0  0

+   -4.2292   -0.7810    1.0150 C   0  0  0

+   -4.5166    0.7209    1.0637 C   0  0  0

+   -4.2845    0.0656   -1.4046 N   0  0  0

+   -2.6385    2.7494    0.0122 F   0  0  0

+    4.3286    0.2299    0.0182 C   0  0  0

+    4.8583    1.4680    0.0784 O   0  0  0

+    5.0575   -0.7427   -0.0046 O   0  0  0

+   -0.0629    2.9933    0.0000 H   0  0  0

+    2.9438   -2.0282    0.0000 H   0  0  0

+    1.4650   -3.0735    0.0000 H   0  0  0

+   -1.8038   -3.2249    0.0000 H   0  0  0

+   -0.6672   -3.7089    0.0000 H   0  0  0

+   -0.6738   -3.1770    0.0000 H   0  0  0

+    0.1188   -4.4084    0.0000 H   0  0  0

+    1.3502   -3.6158    0.0000 H   0  0  0

+   -5.1533   -1.2483    0.0000 H   0  0  0

+   -3.5254   -1.5407    0.0000 H   0  0  0

+   -4.1729    1.6978    0.0000 H   0  0  0

+   -5.5493    0.7981    0.0000 H   0  0  0

+   -4.9068    0.8933    0.0000 H   0  0  0

+   -4.6902   -0.8872    0.0000 H   0  0  0

+    5.2656    2.4201    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

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+ 21 23  2  0

+  8 12  2  0

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+ 17 18  1  0

+  8 24  1  0

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+ 16 29  1  0

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+ 17 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+836-30-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+   -0.1663   -0.9517   -0.0531 C   0  0  0

+   -1.4904   -1.3966   -0.0827 N   0  0  0

+    0.4727   -0.7477    1.1637 C   0  0  0

+    0.5162   -0.7178   -1.2402 C   0  0  0

+   -2.5385   -0.4740   -0.0371 C   0  0  0

+    1.7813   -0.3080    1.1893 C   0  0  0

+    1.8250   -0.2779   -1.2072 C   0  0  0

+   -3.8490   -0.9152    0.0948 C   0  0  0

+   -2.2719    0.8873   -0.1176 C   0  0  0

+    2.4560   -0.0705    0.0055 C   0  0  0

+   -4.8828   -0.0003    0.1401 C   0  0  0

+   -3.3101    1.7964   -0.0717 C   0  0  0

+    3.8587    0.4014    0.0369 N   0  3  0

+   -4.6143    1.3534    0.0544 C   0  0  0

+    4.4542    0.6110   -1.0048 O   0  0  0

+    4.4174    0.5801    1.1043 O   0  5  0

+   -1.6948   -2.4113    0.0000 H   0  0  0

+    0.7949   -1.7313    0.0000 H   0  0  0

+    0.1835    0.2623    0.0000 H   0  0  0

+    2.1180   -1.2868    0.0000 H   0  0  0

+    1.4985    0.7043    0.0000 H   0  0  0

+   -4.0545   -1.9297    0.0000 H   0  0  0

+   -1.2924    1.2218    0.0000 H   0  0  0

+   -5.8636   -0.3311    0.0000 H   0  0  0

+   -3.1087    2.8117    0.0000 H   0  0  0

+   -5.3927    2.0356    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  4  7  1  0

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+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+94-36-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    2.8907    0.2164   -0.0121 C   0  0  0

+    1.4464    0.5289   -0.0125 C   0  0  0

+    3.7564    0.9014   -0.8665 C   0  0  0

+    3.3964   -0.7612    0.8469 C   0  0  0

+    0.6158   -0.1322    0.8111 O   0  0  0

+    1.0099    1.3839   -0.7577 O   0  0  0

+    5.1039    0.6050   -0.8607 C   0  0  0

+    4.7456   -1.0476    0.8425 C   0  0  0

+   -0.6158    0.1342    0.8108 O   0  0  0

+    5.5975   -0.3685   -0.0108 C   0  0  0

+   -1.4464   -0.5290   -0.0112 C   0  0  0

+   -2.8907   -0.2165   -0.0116 C   0  0  0

+   -1.0099   -1.3857   -0.7544 O   0  0  0

+   -3.7564   -0.9035   -0.8643 C   0  0  0

+   -3.3964    0.7632    0.8451 C   0  0  0

+   -5.1039   -0.6071   -0.8593 C   0  0  0

+   -4.7456    1.0496    0.8400 C   0  0  0

+   -5.5975    0.3684   -0.0117 C   0  0  0

+    3.5708    1.7072    0.0000 H   0  0  0

+    2.8951   -1.4188    0.0000 H   0  0  0

+    5.6102    1.2587    0.0000 H   0  0  0

+    4.9357   -1.8523    0.0000 H   0  0  0

+    6.4055   -0.5443    0.0000 H   0  0  0

+   -3.5702   -1.7091    0.0000 H   0  0  0

+   -2.8948    1.4206    0.0000 H   0  0  0

+   -5.6105   -1.2606    0.0000 H   0  0  0

+   -4.9363    1.8542    0.0000 H   0  0  0

+   -6.4055    0.5439    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+115066-03-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 41                          1 V2000

+   -0.8283    0.1088   -0.0174 C   0  0  0

+   -0.3971   -1.1761   -0.0314 C   0  0  0

+    0.2421    0.9511    0.0858 N   0  0  0

+   -2.2925    0.4657   -0.1008 C   0  0  0

+    1.0407   -1.1489    0.0745 C   0  0  0

+   -1.3515   -2.3386   -0.1491 C   0  0  0

+    1.3980    0.2241    0.1449 C   0  0  0

+   -3.0677   -0.6778    0.2675 O   0  0  0

+   -2.5943    1.6199    0.8572 C   0  0  0

+   -2.6384    0.8803   -1.5324 C   0  0  0

+    2.0144   -2.1524    0.1127 C   0  0  0

+   -2.7083   -1.7632   -0.5865 C   0  0  0

+    2.7337    0.6046    0.2524 C   0  0  0

+   -4.0789    1.9796    0.7706 C   0  0  0

+    3.3216   -1.7474    0.2200 C   0  0  0

+    3.6748   -0.4096    0.2869 C   0  0  0

+    3.1358    2.0551    0.3272 C   0  0  0

+    3.3746    2.5916   -1.0856 C   0  0  0

+    0.1875    1.9874    0.0000 H   0  0  0

+   -1.8458   -3.2510    0.0000 H   0  0  0

+   -0.4904   -2.9176    0.0000 H   0  0  0

+   -1.5609    1.7145    0.0000 H   0  0  0

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+   -3.3032    1.6771    0.0000 H   0  0  0

+   -3.4352    0.2155    0.0000 H   0  0  0

+    1.7577   -3.1578    0.0000 H   0  0  0

+   -3.7427   -1.8456    0.0000 H   0  0  0

+   -2.8745   -2.7875    0.0000 H   0  0  0

+   -3.8345    2.9881    0.0000 H   0  0  0

+   -5.0874    2.2240    0.0000 H   0  0  0

+   -4.3233    0.9711    0.0000 H   0  0  0

+    4.0707   -2.4655    0.0000 H   0  0  0

+    4.6815   -0.1579    0.0000 H   0  0  0

+    2.4850    2.8634    0.0000 H   0  0  0

+    2.1196    1.8452    0.0000 H   0  0  0

+    4.3226    2.1696    0.0000 H   0  0  0

+    3.7966    3.5396    0.0000 H   0  0  0

+    2.4266    3.0136    0.0000 H   0  0  0

+  1  2  2  0

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+ 16 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+ 18 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+22204-53-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -0.8065    0.6863   -0.0614 C   0  0  0

+   -1.0966   -0.6879   -0.2550 C   0  0  0

+    0.5262    1.1250   -0.1313 C   0  0  0

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+   -3.1371    1.1288    0.2466 C   0  0  0

+   -3.4246   -0.2280    0.0663 C   0  0  0

+    1.2338   -1.1227   -0.5734 C   0  0  0

+    2.9470    0.7027   -0.4578 C   0  0  1

+   -4.7130   -0.6549    0.1329 O   0  0  0

+    3.7657   -0.0005    0.5941 C   0  0  0

+    3.5172    0.3884   -1.8423 C   0  0  0

+   -5.5157    0.4955    0.4056 C   0  0  0

+    5.0756    0.2666    0.7146 O   0  0  0

+    3.2430   -0.8046    1.3289 O   0  0  0

+    0.7389    2.1303    0.0000 H   0  0  0

+   -1.6711    2.5960    0.0000 H   0  0  0

+   -2.6409   -2.1332    0.0000 H   0  0  0

+   -0.2293   -2.5952    0.0000 H   0  0  0

+   -3.9107    1.8051    0.0000 H   0  0  0

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+   -4.6730    1.0835    0.0000 H   0  0  0

+   -6.1037    1.3382    0.0000 H   0  0  0

+   -6.3584   -0.0925    0.0000 H   0  0  0

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+  1  2  1  0

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+ 14 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91540-30-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.3578    1.3735    0.9342 C   0  0  0

+   -1.2134    0.0986    0.9820 C   0  0  0

+   -1.3103    1.0473   -0.1354 N   0  0  0

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+   -2.5095    1.8611    0.1045 C   0  0  0

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+    1.2663   -2.3997   -0.4351 C   0  0  0

+   -0.7779   -3.5390    0.0722 C   0  0  0

+   -4.7099    1.1020   -0.6326 C   0  0  0

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+    0.5208   -3.5589   -0.4041 C   0  0  0

+   -0.4816    2.3572    0.0000 H   0  0  0

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+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+621-64-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+   -0.0902   -0.3077    0.0949 N   0  0  0

+   -1.3137    0.3232    0.5963 C   0  0  0

+    0.9408    0.5063   -0.5536 C   0  0  0

+    0.0816   -1.5791    0.2293 N   0  0  0

+   -2.3739    0.3281   -0.5069 C   0  0  0

+    1.9339    1.0044    0.4983 C   0  0  0

+    1.0988   -2.1035   -0.1875 O   0  0  0

+   -3.6516    0.9869    0.0167 C   0  0  0

+    3.0107    1.8545   -0.1791 C   0  0  0

+   -0.5870    0.9713    0.0000 H   0  0  0

+   -1.6584    1.2339    0.0000 H   0  0  0

+    0.9319    1.4800    0.0000 H   0  0  0

+    0.0626    0.9269    0.0000 H   0  0  0

+   -3.1006   -0.3200    0.0000 H   0  0  0

+   -2.0292   -0.5826    0.0000 H   0  0  0

+    1.9428    0.0307    0.0000 H   0  0  0

+    2.8121    0.5838    0.0000 H   0  0  0

+   -3.2054    1.8523    0.0000 H   0  0  0

+   -4.5170    1.4331    0.0000 H   0  0  0

+   -4.0978    0.1215    0.0000 H   0  0  0

+    3.6141    1.0903    0.0000 H   0  0  0

+    3.7749    2.4579    0.0000 H   0  0  0

+    2.4073    2.6187    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  1  0

+  2 10  1  0

+  2 11  1  0

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+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+486-56-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    0.4739   -0.7080   -0.6629 C   0  0  1

+   -0.9323   -0.3263   -0.2782 C   0  0  0

+    1.3590    0.4504   -0.4934 N   0  0  0

+    1.0033   -1.7782    0.3173 C   0  0  0

+   -1.9871   -0.5648   -1.1463 C   0  0  0

+   -1.1877    0.2608    0.9464 C   0  0  0

+    2.5001    0.1061    0.1279 C   0  0  0

+    1.0396    1.8075   -0.9432 C   0  0  0

+    2.4883   -1.3704    0.4573 C   0  0  0

+   -3.2636   -0.1970   -0.7503 C   0  0  0

+   -2.4156    0.5976    1.2901 N   0  0  0

+    3.4076    0.8682    0.3863 O   0  0  0

+   -3.4415    0.3911    0.4879 C   0  0  0

+   -0.1138   -1.4226    0.0000 H   0  0  0

+    0.1495   -2.1347    0.0000 H   0  0  0

+    1.3047   -2.6530    0.0000 H   0  0  0

+   -2.0140   -1.4896    0.0000 H   0  0  0

+   -0.5818    0.9600    0.0000 H   0  0  0

+    1.9402    2.0195    0.0000 H   0  0  0

+    0.8276    2.7081    0.0000 H   0  0  0

+    0.1390    1.5955    0.0000 H   0  0  0

+    2.6503   -2.2813    0.0000 H   0  0  0

+    3.4103   -1.2928    0.0000 H   0  0  0

+   -3.9135   -0.8555    0.0000 H   0  0  0

+   -4.2354    0.8662    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+  7 12  2  0

+ 10 13  1  0

+  7  9  1  0

+ 11 13  2  0

+  1 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  8 19  1  0

+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+25152-84-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+   -0.0833   -0.8405   -0.3536 C   0  0  0

+   -1.4158   -0.9281    0.3449 C   0  0  0

+    0.9871   -0.3866    0.3041 C   0  0  0

+   -2.4343   -0.0527   -0.3879 C   0  0  0

+    2.2790   -0.3016   -0.3732 C   0  0  0

+   -3.7871   -0.1416    0.3213 C   0  0  0

+    3.3667    0.1596    0.2952 C   0  0  0

+   -4.8057    0.7338   -0.4116 C   0  0  0

+    4.6115    0.2414   -0.3574 C   0  0  0

+   -6.1584    0.6448    0.2976 C   0  0  0

+    5.5848    0.6542    0.2407 O   0  0  0

+    0.1448   -1.8000    0.0000 H   0  0  0

+   -2.2322   -1.4815    0.0000 H   0  0  0

+   -1.0955   -1.8609    0.0000 H   0  0  0

+    0.7590    0.5729    0.0000 H   0  0  0

+   -1.6179    0.5007    0.0000 H   0  0  0

+   -2.7545    0.8801    0.0000 H   0  0  0

+    2.5071   -1.2611    0.0000 H   0  0  0

+   -4.6035   -0.6951    0.0000 H   0  0  0

+   -3.4668   -1.0744    0.0000 H   0  0  0

+    3.1387    1.1192    0.0000 H   0  0  0

+   -3.9894    1.2873    0.0000 H   0  0  0

+   -5.1260    1.6666    0.0000 H   0  0  0

+    4.8396   -0.7181    0.0000 H   0  0  0

+   -6.2232    1.6289    0.0000 H   0  0  0

+   -7.1425    0.5800    0.0000 H   0  0  0

+   -6.0936   -0.3393    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  2  0

+  6  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  2  0

+  1 12  1  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  4 17  1  0

+  5 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16596-38-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+    1.0918   -0.2630   -0.6820 C   0  0  0

+    0.0099   -0.7322    0.1939 N   0  0  0

+    2.2600    0.2340    0.1719 C   0  0  0

+   -1.2366   -0.6140   -0.5744 C   0  0  0

+    0.2341   -2.1524    0.4106 N   0  0  0

+    3.4404    0.5878   -0.7350 C   0  0  0

+    1.8278    1.4759    0.9541 C   0  0  0

+   -1.9953    0.6367   -0.1262 C   0  0  0

+   -3.2091    0.8493   -1.0330 C   0  0  0

+   -2.4637    0.4583    1.3194 C   0  0  0

+    1.2033    0.6694    0.0000 H   0  0  0

+    0.3388    0.2980    0.0000 H   0  0  0

+    2.5791   -0.6492    0.0000 H   0  0  0

+   -2.1244   -0.9201    0.0000 H   0  0  0

+   -1.1254   -1.5465    0.0000 H   0  0  0

+   -0.4960   -2.7430    0.0000 H   0  0  0

+    1.1106   -2.4894    0.0000 H   0  0  0

+    3.7100   -0.3117    0.0000 H   0  0  0

+    4.3399    0.8574    0.0000 H   0  0  0

+    3.1708    1.4873    0.0000 H   0  0  0

+    2.7147    1.7846    0.0000 H   0  0  0

+    1.5191    2.3628    0.0000 H   0  0  0

+    0.9409    1.1672    0.0000 H   0  0  0

+   -1.4655    1.4120    0.0000 H   0  0  0

+   -3.0471    1.7743    0.0000 H   0  0  0

+   -4.1341    1.0113    0.0000 H   0  0  0

+   -3.3711   -0.0757    0.0000 H   0  0  0

+   -2.7979    1.3359    0.0000 H   0  0  0

+   -3.3413    0.1241    0.0000 H   0  0  0

+   -2.1295   -0.4193    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+  8  9  1  0

+  8 10  1  0

+  1 11  1  0

+  1 12  1  0

+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

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+  7 21  1  0

+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+  9 25  1  0

+  9 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 10 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+480-19-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 37                          1 V2000

+   -2.4858    0.4340    0.0678 C   0  0  0

+   -1.8509   -0.7812   -0.2426 C   0  0  0

+   -1.6565    1.6381    0.2351 C   0  0  0

+   -3.8781    0.4840    0.2180 C   0  0  0

+   -0.5090   -0.8218   -0.3797 O   0  0  0

+   -2.6150   -1.9271   -0.4041 C   0  0  0

+   -0.2545    1.4934    0.0705 C   0  0  0

+   -2.1551    2.7191    0.5052 O   0  0  0

+   -4.6218   -0.6701    0.0586 C   0  0  0

+   -4.4917    1.6568    0.5180 O   0  0  0

+    0.2621    0.2688   -0.2296 C   0  0  0

+   -3.9921   -1.8689   -0.2596 C   0  0  0

+    0.5674    2.5688    0.2117 O   0  0  0

+    1.7210    0.1352   -0.3968 C   0  0  0

+   -4.7328   -2.9953   -0.4198 O   0  0  0

+    2.4925   -0.4411    0.6163 C   0  0  0

+    2.3351    0.5795   -1.5711 C   0  0  0

+    3.8593   -0.5637    0.4544 C   0  0  0

+    3.6990    0.4538   -1.7254 C   0  0  0

+    4.4656   -0.1133   -0.7169 C   0  0  0

+    4.6130   -1.1236    1.4382 O   0  0  0

+    5.8098   -0.2344   -0.8740 O   0  0  0

+    3.7171   -1.4786    2.4934 C   0  0  0

+   -2.1564   -2.8295    0.0000 H   0  0  0

+   -5.6330   -0.6252    0.0000 H   0  0  0

+   -4.9609    2.5537    0.0000 H   0  0  0

+    1.1821    3.3730    0.0000 H   0  0  0

+   -5.2890   -3.8411    0.0000 H   0  0  0

+    2.1307   -1.3865    0.0000 H   0  0  0

+    2.0678    1.5558    0.0000 H   0  0  0

+    4.0598    1.3996    0.0000 H   0  0  0

+    6.8180   -0.3252    0.0000 H   0  0  0

+    3.3442   -0.5376    0.0000 H   0  0  0

+    2.7761   -1.8515    0.0000 H   0  0  0

+    4.0900   -2.4196    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+ 11 14  1  0

+ 12 15  1  0

+ 14 16  2  0

+ 14 17  1  0

+ 16 18  1  0

+ 17 19  2  0

+ 18 20  2  0

+ 18 21  1  0

+ 20 22  1  0

+ 21 23  1  0

+  7 11  2  0

+  9 12  1  0

+ 19 20  1  0

+  6 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 19 31  1  0

+ 22 32  1  0

+ 23 33  1  0

+ 23 34  1  0

+ 23 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+88-21-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.3521    0.1937    0.0034 C   0  0  0

+    1.1400   -0.9500    0.0006 C   0  0  0

+    0.9470    1.4403    0.0038 C   0  0  0

+   -1.4044    0.0547   -0.0010 S   0  0  0

+    2.5247   -0.8359   -0.0018 C   0  0  0

+    0.5418   -2.2121    0.0006 N   0  0  0

+    2.3252    1.5503    0.0015 C   0  0  0

+   -1.9726    1.4666    0.0078 O   0  0  0

+   -1.7454   -0.4908   -1.2680 O   0  0  0

+   -1.7502   -0.5084    1.2570 O   0  0  0

+    3.1129    0.4134   -0.0013 C   0  0  0

+    0.3591    2.2949    0.0000 H   0  0  0

+    3.1160   -1.6882    0.0000 H   0  0  0

+   -0.4921   -2.2960    0.0000 H   0  0  0

+    1.1314   -3.0656    0.0000 H   0  0  0

+    2.7695    2.4877    0.0000 H   0  0  0

+   -2.3599    2.4289    0.0000 H   0  0  0

+    4.1467    0.4993    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  4 10  2  0

+  5 11  2  0

+  7 11  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+36519-91-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.7159   -0.2622    0.4914 C   0  0  0

+   -2.1922   -0.4087    0.7562 C   0  0  0

+   -0.1149    0.9780    0.5966 C   0  0  0

+    0.0379   -1.3696    0.1490 C   0  0  0

+   -2.9667   -0.2069   -0.5478 C   0  0  0

+    1.2393    1.1129    0.3543 C   0  0  0

+    1.3918   -1.2360   -0.0934 C   0  0  0

+   -4.4655   -0.3556   -0.2790 C   0  0  0

+   -3.8357    0.9198   -0.4162 O   0  0  0

+    1.9931    0.0063    0.0066 C   0  0  0

+    3.6938    0.1749   -0.2979 Cl  0  0  0

+   -2.8268   -1.2255    0.0000 H   0  0  0

+   -1.6921   -1.3142    0.0000 H   0  0  0

+   -0.7070    1.8262    0.0000 H   0  0  0

+   -0.4002   -2.3066    0.0000 H   0  0  0

+   -3.0473   -1.2381    0.0000 H   0  0  0

+    1.6768    2.0502    0.0000 H   0  0  0

+    1.9837   -2.0843    0.0000 H   0  0  0

+   -5.4616   -0.0769    0.0000 H   0  0  0

+   -4.5553   -1.3861    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  1  0

+  6 10  2  0

+ 10 11  1  0

+  7 10  1  0

+  8  9  1  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1634-04-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.4104    0.0266    0.0000 C   0  0  0

+   -0.7544   -0.8012    0.0004 O   0  0  0

+    0.4083    0.9106    1.2487 C   0  0  0

+    1.6617   -0.8537    0.0005 C   0  0  0

+    0.4083    0.9093   -1.2497 C   0  0  0

+   -1.8836    0.0746    0.0000 C   0  0  0

+    1.4800    0.9131    0.0000 H   0  0  0

+    0.4058    1.9823    0.0000 H   0  0  0

+   -0.6634    0.9081    0.0000 H   0  0  0

+    1.0450   -1.7303    0.0000 H   0  0  0

+    2.5383   -1.4704    0.0000 H   0  0  0

+    2.2784    0.0229    0.0000 H   0  0  0

+    1.4800    0.9118    0.0000 H   0  0  0

+    0.4058    1.9810    0.0000 H   0  0  0

+   -0.6634    0.9068    0.0000 H   0  0  0

+   -1.2268    0.9215    0.0000 H   0  0  0

+   -2.7305    0.7314    0.0000 H   0  0  0

+   -2.5404   -0.7723    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  6 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84-65-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -1.2794    0.7031   -0.0023 C   0  0  0

+   -1.2794   -0.7031   -0.0018 C   0  0  0

+    0.0000    1.4432   -0.0017 C   0  0  0

+   -2.4887    1.3923    0.0023 C   0  0  0

+    0.0000   -1.4432   -0.0005 C   0  0  0

+   -2.4887   -1.3923   -0.0019 C   0  0  0

+    1.2793    0.7032   -0.0005 C   0  0  0

+    0.0000    2.6582   -0.0027 O   0  0  0

+   -3.6821    0.6914    0.0075 C   0  0  0

+    1.2794   -0.7031    0.0001 C   0  0  0

+    0.0000   -2.6582    0.0004 O   0  0  0

+   -3.6821   -0.6914   -0.0025 C   0  0  0

+    2.4887    1.3923    0.0006 C   0  0  0

+    2.4887   -1.3923    0.0008 C   0  0  0

+    3.6821    0.6914    0.0022 C   0  0  0

+    3.6821   -0.6914    0.0009 C   0  0  0

+   -2.4955    2.4362    0.0000 H   0  0  0

+   -2.4955   -2.4362    0.0000 H   0  0  0

+   -4.5881    1.2100    0.0000 H   0  0  0

+   -4.5881   -1.2100    0.0000 H   0  0  0

+    2.4956    2.4362    0.0000 H   0  0  0

+    2.4955   -2.4362    0.0000 H   0  0  0

+    4.5881    1.2100    0.0000 H   0  0  0

+    4.5881   -1.2100    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  2  0

+  7 13  1  0

+ 10 14  1  0

+ 13 15  2  0

+ 14 16  2  0

+  7 10  2  0

+  9 12  1  0

+ 15 16  1  0

+  4 17  1  0

+  6 18  1  0

+  9 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 16 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+119-84-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -0.3162    0.5611   -0.1044 C   0  0  0

+   -0.5424   -0.7951    0.0509 C   0  0  0

+    0.9441    1.0584   -0.2467 O   0  0  0

+   -1.3880    1.4461   -0.1233 C   0  0  0

+    0.5894   -1.7899    0.0875 C   0  0  0

+   -1.8409   -1.2619    0.1810 C   0  0  0

+    1.9914    0.2290   -0.0483 C   0  0  0

+   -2.6785    0.9744    0.0074 C   0  0  0

+    1.8382   -1.1885   -0.5636 C   0  0  0

+   -2.9041   -0.3812    0.1618 C   0  0  0

+    2.9976    0.5975    0.5102 O   0  0  0

+   -1.2133    2.4643    0.0000 H   0  0  0

+   -0.1899   -2.4680    0.0000 H   0  0  0

+    1.1576   -2.6526    0.0000 H   0  0  0

+   -2.0191   -2.2795    0.0000 H   0  0  0

+   -3.4735    1.6341    0.0000 H   0  0  0

+    2.1071   -2.1859    0.0000 H   0  0  0

+    2.8681   -1.1082    0.0000 H   0  0  0

+   -3.8720   -0.7423    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  2  0

+  7  9  1  0

+  8 10  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+  9 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+67809-14-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+   -0.0115   -0.0146   -0.0009 N   0  0  0

+   -1.1813    0.6547    0.0011 C   0  0  0

+    1.1032    0.6347    0.0009 N   0  0  0

+   -0.0058   -1.4796    0.0009 C   0  0  0

+   -2.2253    0.0465   -0.0006 O   0  0  0

+    2.1604    0.0298   -0.0009 O   0  0  0

+   -1.1851    1.6222    0.0000 H   0  0  0

+   -0.9733   -1.4834    0.0000 H   0  0  0

+   -0.0020   -2.4471    0.0000 H   0  0  0

+    0.9617   -1.4758    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  3  6  2  0

+  2  7  1  0

+  4  8  1  0

+  4  9  1  0

+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24634-61-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 15                          1 V2000

+   -2.7036   -0.6469   -0.4890 C   0  0  0

+   -3.6417    0.0792    0.1839 C   0  0  0

+   -1.4723   -0.9233    0.1101 C   0  0  0

+   -4.8892    0.3592   -0.4231 C   0  0  0

+   -0.5484   -1.6384   -0.5525 O   0  0  0

+   -1.2122   -0.4739    1.3490 O   0  0  0

+   -5.8096    1.0717    0.2371 C   0  0  0

+   -7.1379    1.3698   -0.4093 C   0  0  0

+    8.6005    0.4621   -0.0831 K   0  3  0

+   -3.0824   -1.4520    0.0000 H   0  0  0

+   -3.2629    0.8843    0.0000 H   0  0  0

+   -5.2680   -0.4458    0.0000 H   0  0  0

+   -5.4308    1.8768    0.0000 H   0  0  0

+   -6.9431    2.2379    0.0000 H   0  0  0

+   -8.0060    1.5646    0.0000 H   0  0  0

+   -7.3327    0.5017    0.0000 H   0  0  0

+   -0.7665    0.2961    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  3  5  2  0

+  3  6  1  0

+  4  7  2  0

+  7  8  1  0

+  1 10  1  0

+  2 11  1  0

+  4 12  1  0

+  7 13  1  0

+  8 14  1  0

+  8 15  1  0

+  8 16  1  0

+  6 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+127-00-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    1.0665    0.0791   -0.3445 C   0  0  0

+   -0.0852    0.8258    0.3314 C   0  0  0

+    2.3879    0.7793   -0.0207 C   0  0  0

+    1.1097   -1.2658    0.1365 O   0  0  0

+   -1.6423    0.0007   -0.0502 Cl  0  0  0

+    0.1299   -0.4495    0.0000 H   0  0  0

+    0.6437    1.6167    0.0000 H   0  0  0

+   -0.7418    1.6776    0.0000 H   0  0  0

+    2.8915   -0.1710    0.0000 H   0  0  0

+    3.3382    1.2829    0.0000 H   0  0  0

+    1.8843    1.7296    0.0000 H   0  0  0

+    1.1442   -2.3408    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+180913-77-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.1517    0.0340    0.1695 C   0  0  0

+   -1.3751    0.8418    0.0260 C   0  0  0

+    1.0170    0.6262    0.2932 C   0  0  0

+   -0.2372   -1.4364    0.1808 C   0  0  0

+   -2.6833    0.1790   -0.1124 C   0  0  0

+   -1.2994    2.1556    0.0219 C   0  0  0

+    2.2403   -0.1816    0.4369 C   0  0  0

+    1.1018    2.0967    0.2884 C   0  0  0

+   -1.5460   -2.0991    0.0481 C   0  0  0

+    0.8558   -2.1581    0.3088 C   0  0  0

+   -2.7680   -1.2915   -0.1080 C   0  0  0

+   -3.7764    0.9007   -0.2396 C   0  0  0

+    0.0088    2.8184    0.1602 C   0  0  0

+   -2.5228    2.9634   -0.1214 C   0  0  0

+    2.1646   -1.4954    0.4411 C   0  0  0

+    3.4437    0.4281    0.5642 N   0  0  0

+   -1.6159   -3.3031    0.0567 O   0  0  0

+   -3.8391   -1.8342   -0.2212 O   0  0  0

+   -3.6916    2.3713   -0.2440 C   0  0  0

+    4.4451    0.1268   -0.2861 C   0  0  0

+    5.8194    0.7050   -0.0668 C   0  0  0

+    4.2402   -0.6096   -1.2277 O   0  0  0

+    2.0838    2.5891    0.0000 H   0  0  0

+    0.7927   -3.2549    0.0000 H   0  0  0

+   -4.7584    0.4082    0.0000 H   0  0  0

+    0.0717    3.9152    0.0000 H   0  0  0

+   -2.4598    4.0602    0.0000 H   0  0  0

+    3.0836   -2.0973    0.0000 H   0  0  0

+    3.3468    1.5224    0.0000 H   0  0  0

+   -4.6107    2.9731    0.0000 H   0  0  0

+    6.2454   -0.3076    0.0000 H   0  0  0

+    6.8320    1.1310    0.0000 H   0  0  0

+    5.3934    1.7176    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

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+  6 13  1  0

+  6 14  1  0

+  7 15  2  0

+  7 16  1  0

+  9 17  2  0

+ 11 18  2  0

+ 12 19  1  0

+ 16 20  1  0

+ 20 21  1  0

+ 20 22  2  0

+  8 13  2  0

+  9 11  1  0

+ 10 15  1  0

+ 14 19  2  0

+  8 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 19 30  1  0

+ 21 31  1  0

+ 21 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+581-89-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -1.0067    0.5561   -0.0026 C   0  0  0

+   -1.3988   -0.8061   -0.0012 C   0  0  0

+    0.3606    0.8794   -0.0020 C   0  0  0

+   -1.9933    1.5571    0.0014 C   0  0  0

+   -0.4125   -1.8066    0.0013 C   0  0  0

+   -2.7666   -1.1292   -0.0018 C   0  0  0

+    1.2882   -0.1169   -0.0001 C   0  0  0

+   -3.3082    1.2064    0.0064 C   0  0  0

+    0.9028   -1.4558    0.0022 C   0  0  0

+   -3.6938   -0.1330   -0.0037 C   0  0  0

+    2.7278    0.2274    0.0000 N   0  3  0

+    3.5654   -0.6568    0.0016 O   0  0  0

+    3.0747    1.3949   -0.0016 O   0  5  0

+    0.6639    1.8796    0.0000 H   0  0  0

+   -1.7186    2.5655    0.0000 H   0  0  0

+   -0.6872   -2.8150    0.0000 H   0  0  0

+   -3.0701   -2.1293    0.0000 H   0  0  0

+   -4.0399    1.9527    0.0000 H   0  0  0

+    1.6345   -2.2021    0.0000 H   0  0  0

+   -4.7103   -0.3760    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+  7  9  2  0

+  8 10  1  0

+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1709-39-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+    1.0324   -0.3580   -0.7486 S   0  0  0

+   -0.6747   -0.2353   -0.3298 C   0  0  0

+    1.8911    0.4010    0.4467 N   0  0  0

+    1.3580   -1.7370   -0.6417 O   0  0  0

+    1.2027    0.4396   -1.9123 O   0  0  0

+   -1.4169    0.8460   -0.7690 C   0  0  0

+   -1.2707   -1.2231    0.4323 C   0  0  0

+    2.3490   -0.3569    1.6139 C   0  0  0

+    2.1930    1.8304    0.3371 C   0  0  0

+   -2.7549    0.9452   -0.4426 C   0  0  0

+   -2.6087   -1.1301    0.7624 C   0  0  0

+    3.6237   -1.1237    1.2560 C   0  0  0

+    1.0353    2.6424    0.9214 C   0  0  0

+   -3.3555   -0.0427    0.3278 C   0  0  0

+   -4.7087    0.0548    0.6602 N   0  0  0

+   -0.9157    1.7181    0.0000 H   0  0  0

+   -0.8068   -2.1157    0.0000 H   0  0  0

+    1.3597   -0.5388    0.0000 H   0  0  0

+    2.1690   -1.3466    0.0000 H   0  0  0

+    3.1404    1.4924    0.0000 H   0  0  0

+    2.6550    2.7240    0.0000 H   0  0  0

+   -3.2152    1.8396    0.0000 H   0  0  0

+   -3.1078   -2.0035    0.0000 H   0  0  0

+    3.1052   -1.9857    0.0000 H   0  0  0

+    4.4857   -1.6422    0.0000 H   0  0  0

+    4.1422   -0.2617    0.0000 H   0  0  0

+    1.6129    3.4659    0.0000 H   0  0  0

+    0.2118    3.2200    0.0000 H   0  0  0

+    0.4577    1.8189    0.0000 H   0  0  0

+   -5.1478    0.9598    0.0000 H   0  0  0

+   -5.2730   -0.7780    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  1  0

+  2  7  2  0

+  3  8  1  0

+  3  9  1  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 14 15  1  0

+ 11 14  2  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+ 13 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+17024-17-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.3793   -0.8447   -0.0310 C   0  0  0

+   -0.6757    0.0952   -0.0032 C   0  0  0

+    1.7604   -0.3543   -0.0005 C   0  0  0

+    0.0902   -2.2093   -0.0808 C   0  0  0

+   -1.9998   -0.3637   -0.0319 C   0  0  0

+   -0.3851    1.4783    0.0535 C   0  0  0

+    1.9846    1.0397    0.0556 C   0  0  0

+    2.8471   -1.2304   -0.0251 C   0  0  0

+   -1.2110   -2.6250   -0.1022 C   0  0  0

+   -2.2512   -1.7037   -0.0862 C   0  0  0

+   -3.1215    0.6018   -0.0031 N   0  3  0

+    0.8853    1.9292    0.0820 C   0  0  0

+    3.3019    1.5188    0.0852 C   0  0  0

+    4.1185   -0.7323    0.0053 C   0  0  0

+   -4.0576    0.4253    0.7558 O   0  0  0

+   -3.1082    1.5728   -0.7384 O   0  5  0

+    4.3434    0.6382    0.0596 C   0  0  0

+    0.8662   -2.9110    0.0000 H   0  0  0

+   -1.1727    2.1669    0.0000 H   0  0  0

+    2.6881   -2.2644    0.0000 H   0  0  0

+   -1.4268   -3.6487    0.0000 H   0  0  0

+   -3.2408   -2.0429    0.0000 H   0  0  0

+    1.0619    2.9604    0.0000 H   0  0  0

+    3.4856    2.5487    0.0000 H   0  0  0

+    4.9320   -1.3901    0.0000 H   0  0  0

+    5.3250    1.0000    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+ 11 15  2  0

+ 11 16  1  0

+ 13 17  2  0

+  7 12  1  0

+  9 10  2  0

+ 14 17  1  0

+  4 18  1  0

+  6 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 17 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67-47-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    1.0843   -0.0639   -0.2831 C   0  0  0

+    0.0350   -0.8849   -0.1549 O   0  0  0

+    0.6505    1.2169   -0.2429 C   0  0  0

+    2.5192   -0.4968   -0.4403 C   0  0  0

+   -1.0939   -0.1547   -0.0298 C   0  0  0

+   -0.7408    1.1790   -0.0813 C   0  0  0

+    3.2952    0.0251    0.6402 O   0  0  0

+   -2.4026   -0.6646    0.1259 C   0  0  0

+   -3.3428    0.0972    0.2289 O   0  0  0

+    1.2303    2.0491    0.0000 H   0  0  0

+    2.0139   -1.3761    0.0000 H   0  0  0

+    3.2612   -1.1882    0.0000 H   0  0  0

+   -1.3703    1.9742    0.0000 H   0  0  0

+    4.1368    0.5911    0.0000 H   0  0  0

+   -2.5589   -1.6667    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  8  9  2  0

+  5  6  2  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6344-63-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.3969   -0.6808   -0.0012 C   0  0  0

+   -1.0714   -0.4646   -0.0008 C   0  0  0

+    1.0462    0.5495   -0.0003 C   0  0  0

+    1.1522   -1.8552    0.0029 C   0  0  0

+   -1.3389    0.9014    0.0004 C   0  0  0

+   -2.1336   -1.3707   -0.0014 C   0  0  0

+   -0.0138    1.6235    0.0008 C   0  0  0

+    2.4303    0.6074   -0.0006 C   0  0  0

+    2.5308   -1.7917    0.0013 C   0  0  0

+   -2.6412    1.3546    0.0010 C   0  0  0

+   -3.4330   -0.9084   -0.0007 C   0  0  0

+    3.1730   -0.5683   -0.0017 C   0  0  0

+    3.0788    1.8446   -0.0001 N   0  0  0

+   -3.6890    0.4512    0.0005 C   0  0  0

+    0.6736   -2.7821    0.0000 H   0  0  0

+   -1.9446   -2.3966    0.0000 H   0  0  0

+    0.7937    2.2839    0.0000 H   0  0  0

+   -0.5961    2.4890    0.0000 H   0  0  0

+    3.0908   -2.6718    0.0000 H   0  0  0

+   -2.8365    2.3793    0.0000 H   0  0  0

+   -4.2258   -1.5864    0.0000 H   0  0  0

+    4.2153   -0.5266    0.0000 H   0  0  0

+    4.1211    1.8872    0.0000 H   0  0  0

+    2.5208    2.7260    0.0000 H   0  0  0

+   -4.6736    0.7957    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  8 12  1  0

+  8 13  1  0

+ 10 14  2  0

+  5  7  1  0

+  9 12  2  0

+ 11 14  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+924-42-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.5335    0.0443   -0.1311 C   0  0  0

+   -0.5722    0.8033   -0.2650 N   0  0  0

+    1.8271    0.6761    0.1713 C   0  0  0

+    0.4609   -1.1633   -0.2554 O   0  0  0

+   -1.8604    0.1741   -0.5662 C   0  0  0

+    2.9182   -0.0729    0.3034 C   0  0  0

+   -2.5258   -0.1569    0.6544 O   0  0  0

+   -0.4987    1.7998    0.0000 H   0  0  0

+    1.9006    1.6726    0.0000 H   0  0  0

+   -1.7937    1.1711    0.0000 H   0  0  0

+   -2.6918    0.7284    0.0000 H   0  0  0

+    2.8404   -1.0691    0.0000 H   0  0  0

+    3.8198    0.3578    0.0000 H   0  0  0

+   -3.4204   -0.6019    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  1  0

+  2  8  1  0

+  3  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5392-40-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+   -1.3791   -0.7995   -0.2145 C   0  0  0

+    0.0372   -0.9225   -0.7145 C   0  0  0

+   -2.0245    0.3641   -0.3178 C   0  0  0

+   -2.0688   -1.9920    0.3964 C   0  0  0

+    1.0088   -0.5757    0.4154 C   0  0  0

+   -3.3991    0.4835    0.1674 C   0  0  0

+    2.4251   -0.6987   -0.0845 C   0  0  0

+   -3.9859    1.5413    0.0735 O   0  0  0

+    3.2528    0.3093    0.0379 C   0  0  0

+    3.8360    0.9588   -1.1906 C   0  0  0

+    3.6217    0.8194    1.4071 C   0  0  0

+   -0.4077   -1.8047    0.0000 H   0  0  0

+    0.6912   -1.6632    0.0000 H   0  0  0

+   -1.4867    1.1930    0.0000 H   0  0  0

+   -2.9241   -1.4973    0.0000 H   0  0  0

+   -2.5635   -2.8473    0.0000 H   0  0  0

+   -1.2135   -2.4867    0.0000 H   0  0  0

+    1.4537    0.3065    0.0000 H   0  0  0

+    0.3548    0.1650    0.0000 H   0  0  0

+   -3.9369   -0.3454    0.0000 H   0  0  0

+    2.8084   -1.6094    0.0000 H   0  0  0

+    4.5712    0.2987    0.0000 H   0  0  0

+    4.4961    1.6940    0.0000 H   0  0  0

+    3.1008    1.6189    0.0000 H   0  0  0

+    4.4223    0.2404    0.0000 H   0  0  0

+    4.2007    1.6200    0.0000 H   0  0  0

+    2.8211    1.3984    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  6  8  2  0

+  7  9  2  0

+  9 10  1  0

+  9 11  1  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  4 15  1  0

+  4 16  1  0

+  4 17  1  0

+  5 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+20268-52-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.6722    0.4382    0.0035 C   0  0  0

+    0.0452   -0.8842    0.0012 C   0  0  0

+    2.1400    0.5216    0.0022 C   0  0  0

+   -0.1054    1.5846    0.0012 C   0  0  0

+   -1.3418   -0.9998    0.0018 C   0  0  0

+    0.8918   -2.0757   -0.0023 C   0  0  0

+    2.8981   -0.6679   -0.0012 C   0  0  0

+    2.7886    1.7576    0.0039 C   0  0  0

+   -1.4991    1.4754   -0.0035 C   0  0  0

+   -2.1311    0.1540    0.0047 C   0  0  0

+   -2.0872   -2.5676   -0.0016 Cl  0  0  0

+    2.2340   -1.9674   -0.0034 C   0  0  0

+    4.2978   -0.5863   -0.0025 C   0  0  0

+    4.1644    1.8049    0.0021 C   0  0  0

+   -2.3205    2.6205   -0.0064 C   0  0  0

+   -3.5385    0.0757    0.0059 C   0  0  0

+    4.9101    0.6330   -0.0004 C   0  0  0

+   -3.6717    2.4760   -0.0113 C   0  0  0

+   -4.2733    1.2186    0.0092 C   0  0  0

+    0.3490    2.5295    0.0000 H   0  0  0

+    0.4488   -3.0260    0.0000 H   0  0  0

+    2.2308    2.6454    0.0000 H   0  0  0

+    2.8168   -2.8389    0.0000 H   0  0  0

+    4.8740   -1.4623    0.0000 H   0  0  0

+    4.6531    2.7325    0.0000 H   0  0  0

+   -1.8920    3.5774    0.0000 H   0  0  0

+   -4.0151   -0.8582    0.0000 H   0  0  0

+    5.9572    0.6861    0.0000 H   0  0  0

+   -4.2771    3.3320    0.0000 H   0  0  0

+   -5.3197    1.1530    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  1  0

+ 13 17  2  0

+ 15 18  2  0

+ 16 19  2  0

+  7 12  1  0

+  9 10  1  0

+ 14 17  1  0

+ 18 19  1  0

+  4 20  1  0

+  6 21  1  0

+  8 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+93673-31-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 38                          1 V2000

+    1.1909    0.9823    0.1672 C   0  0  0

+    1.8883   -0.2099    0.1086 C   0  0  0

+    2.2037    2.0965    0.2729 C   0  0  0

+   -0.1973    0.9261    0.1262 C   0  0  0

+    3.2759   -0.0770    0.1594 C   0  0  0

+    1.2428   -1.5090    0.0026 C   0  0  0

+    3.5808    1.3973    0.2671 C   0  0  0

+    3.0535    2.0741   -0.8757 O   0  0  0

+   -0.8719   -0.3722    0.0245 C   0  0  0

+   -0.9976    2.1469    0.1826 C   0  0  0

+    4.0268   -1.2086    0.1061 C   0  0  0

+   -0.1531   -1.5598   -0.0424 C   0  0  0

+    2.0766   -2.6427   -0.0477 C   0  0  0

+   -2.3425   -0.3936   -0.0156 C   0  0  0

+   -2.3423    2.0928    0.1439 C   0  0  0

+    3.4272   -2.4660    0.0036 C   0  0  0

+   -3.0540    0.8223    0.0445 C   0  0  0

+   -3.0382   -1.6001   -0.1115 C   0  0  0

+   -4.4555    0.7973    0.0074 C   0  0  0

+   -4.4143   -1.5921   -0.1458 C   0  0  0

+   -5.1142   -0.3939   -0.0867 C   0  0  0

+    1.7935    3.0578    0.0000 H   0  0  0

+    4.5986    1.6345    0.0000 H   0  0  0

+   -0.5195    3.0762    0.0000 H   0  0  0

+    5.0693   -1.1350    0.0000 H   0  0  0

+   -0.6496   -2.4794    0.0000 H   0  0  0

+    1.6665   -3.6040    0.0000 H   0  0  0

+   -2.8887    2.9837    0.0000 H   0  0  0

+    4.0412   -3.3117    0.0000 H   0  0  0

+   -2.5180   -2.5066    0.0000 H   0  0  0

+   -4.9944    1.6928    0.0000 H   0  0  0

+   -4.9372   -2.4970    0.0000 H   0  0  0

+   -6.1593   -0.4062    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

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+  5 11  1  0

+  6 12  1  0

+  6 13  2  0

+  9 14  1  0

+ 10 15  2  0

+ 11 16  2  0

+ 14 17  2  0

+ 14 18  1  0

+ 17 19  1  0

+ 18 20  2  0

+ 19 21  2  0

+  5  7  1  0

+  7  8  1  0

+  9 12  2  0

+ 13 16  1  0

+ 15 17  1  0

+ 20 21  1  0

+  3 22  1  0

+  7 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7251-61-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -0.2202    0.6278   -0.0029 C   0  0  0

+   -0.4600   -0.7697   -0.0009 C   0  0  0

+    1.0376    1.0818   -0.0023 N   0  0  0

+   -1.3121    1.5135    0.0005 C   0  0  0

+    0.5746   -1.6169    0.0015 N   0  0  0

+   -1.7847   -1.2408   -0.0010 C   0  0  0

+    2.0372    0.2297    0.0000 C   0  0  0

+   -2.5802    1.0207    0.0056 C   0  0  0

+    1.8011   -1.1465    0.0019 C   0  0  0

+   -2.8160   -0.3534   -0.0029 C   0  0  0

+    3.4542    0.7429    0.0006 C   0  0  0

+   -1.1522    2.5341    0.0000 H   0  0  0

+   -1.9741   -2.2563    0.0000 H   0  0  0

+   -3.3802    1.6743    0.0000 H   0  0  0

+    2.5996   -1.8019    0.0000 H   0  0  0

+   -3.7881   -0.7029    0.0000 H   0  0  0

+    3.8060   -0.2284    0.0000 H   0  0  0

+    4.4255    1.0947    0.0000 H   0  0  0

+    3.1024    1.7142    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  7  9  2  0

+  8 10  1  0

+  4 12  1  0

+  6 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+60-11-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    0.6044    0.3766   -0.0011 C   0  0  0

+   -0.7465    0.5678   -0.0013 N   0  0  0

+    1.4685    1.4769   -0.0011 C   0  0  0

+    1.1293   -0.9207    0.0049 C   0  0  0

+   -1.5417   -0.4479   -0.0014 N   0  0  0

+    2.8309    1.2798   -0.0009 C   0  0  0

+    2.4924   -1.1094    0.0051 C   0  0  0

+   -2.8953   -0.2563   -0.0016 C   0  0  0

+    3.3490   -0.0119   -0.0007 C   0  0  0

+   -3.7600   -1.3544   -0.0016 C   0  0  0

+   -3.4211    1.0383    0.0040 C   0  0  0

+    4.7277   -0.2071   -0.0010 N   0  0  0

+   -5.1242   -1.1533   -0.0019 C   0  0  0

+   -4.7879    1.2239    0.0036 C   0  0  0

+    5.2751   -1.5660   -0.0008 C   0  0  0

+    5.6308    0.9464   -0.0014 C   0  0  0

+   -5.6377    0.1320   -0.0022 C   0  0  0

+    1.0817    2.4433    0.0000 H   0  0  0

+    0.4895   -1.7418    0.0000 H   0  0  0

+    3.4744    2.0980    0.0000 H   0  0  0

+    2.8836   -2.0740    0.0000 H   0  0  0

+   -3.3752   -2.3216    0.0000 H   0  0  0

+   -2.7829    1.8606    0.0000 H   0  0  0

+   -5.7694   -1.9702    0.0000 H   0  0  0

+   -5.1810    2.1878    0.0000 H   0  0  0

+    4.3096   -1.9549    0.0000 H   0  0  0

+    5.6640   -2.5315    0.0000 H   0  0  0

+    6.2406   -1.1771    0.0000 H   0  0  0

+    6.4504    0.3047    0.0000 H   0  0  0

+    6.2725    1.7660    0.0000 H   0  0  0

+    4.8112    1.5881    0.0000 H   0  0  0

+   -6.6684    0.2779    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  1  0

+  8 11  2  0

+  9 12  1  0

+ 10 13  2  0

+ 11 14  1  0

+ 12 15  1  0

+ 12 16  1  0

+ 13 17  1  0

+  7  9  1  0

+ 14 17  2  0

+  3 18  1  0

+  4 19  1  0

+  6 20  1  0

+  7 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+32954-58-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+    1.6713    0.1501    0.0047 C   0  0  0

+    0.3057    0.6827   -0.0149 C   0  0  0

+    2.9226    0.8996   -0.1932 C   0  0  0

+    2.0511   -1.1473    0.2168 C   0  0  0

+   -0.8657   -0.2386    0.2087 C   0  0  0

+    0.1185    1.8653   -0.2112 O   0  0  0

+    3.9112   -0.0001   -0.0888 C   0  0  0

+    3.3837   -1.2103    0.1543 O   0  0  0

+   -2.1664    0.5640    0.1386 C   0  0  0

+   -3.3557   -0.3714    0.3656 C   0  0  0

+   -4.6564    0.4311    0.2954 C   0  0  0

+   -3.3653   -1.3833   -0.6435 O   0  0  0

+    3.0271    1.9483    0.0000 H   0  0  0

+    1.3994   -1.9756    0.0000 H   0  0  0

+   -1.5202   -1.0647    0.0000 H   0  0  0

+   -0.1218   -0.9852    0.0000 H   0  0  0

+    4.9418    0.2203    0.0000 H   0  0  0

+   -1.5119    1.3901    0.0000 H   0  0  0

+   -2.9103    1.3106    0.0000 H   0  0  0

+   -2.4099   -0.8364    0.0000 H   0  0  0

+   -4.1030    1.3280    0.0000 H   0  0  0

+   -5.5533    0.9845    0.0000 H   0  0  0

+   -5.2098   -0.4658    0.0000 H   0  0  0

+   -3.3753   -2.4372    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 10 12  1  0

+  7  8  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  7 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+15254-64-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    1.0844   -0.2273   -0.0013 C   0  0  0

+   -0.3802   -0.1674   -0.0009 C   0  0  0

+    1.8131    0.9834   -0.0007 C   0  0  0

+    1.7664   -1.4455    0.0036 C   0  0  0

+   -1.0076    1.0987    0.0001 C   0  0  0

+   -1.1595   -1.3258   -0.0009 C   0  0  0

+    1.1256    2.2194    0.0007 C   0  0  0

+    3.2145    0.9376   -0.0012 C   0  0  0

+    3.1322   -1.4566    0.0034 C   0  0  0

+   -0.2215    2.2745    0.0002 C   0  0  0

+   -2.4080    1.1677    0.0006 C   0  0  0

+   -2.5216   -1.2253    0.0000 C   0  0  0

+   -0.5006   -2.6812   -0.0025 C   0  0  0

+    3.8525   -0.2679   -0.0021 C   0  0  0

+   -3.1424    0.0182    0.0000 C   0  0  0

+   -4.6473    0.0977    0.0010 C   0  0  0

+    1.2321   -2.3486    0.0000 H   0  0  0

+    1.6759    3.1129    0.0000 H   0  0  0

+    3.7704    1.8276    0.0000 H   0  0  0

+    3.6435   -2.3729    0.0000 H   0  0  0

+   -0.6970    3.2099    0.0000 H   0  0  0

+   -2.8893    2.1001    0.0000 H   0  0  0

+   -3.1060   -2.0968    0.0000 H   0  0  0

+   -1.4443   -3.1400    0.0000 H   0  0  0

+   -0.0418   -3.6249    0.0000 H   0  0  0

+    0.4431   -2.2224    0.0000 H   0  0  0

+    4.9014   -0.2983    0.0000 H   0  0  0

+   -4.5919    1.1456    0.0000 H   0  0  0

+   -5.6952    0.1531    0.0000 H   0  0  0

+   -4.7027   -0.9502    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  5 10  1  0

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+  7 10  2  0

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+ 13 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+127-19-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    0.6420   -0.0028   -0.0016 C   0  0  0

+   -0.7052    0.0335   -0.0004 N   0  0  0

+    1.4304    1.2816   -0.0009 C   0  0  0

+    1.2199   -1.0690    0.0017 O   0  0  0

+   -1.4716   -1.2151   -0.0011 C   0  0  0

+   -1.4033    1.3215    0.0017 C   0  0  0

+    2.3668    0.7068    0.0000 H   0  0  0

+    2.0052    2.2180    0.0000 H   0  0  0

+    0.4940    1.8564    0.0000 H   0  0  0

+   -2.4080   -0.6403    0.0000 H   0  0  0

+   -2.0464   -2.1515    0.0000 H   0  0  0

+   -0.5352   -1.7899    0.0000 H   0  0  0

+   -0.4373    1.8451    0.0000 H   0  0  0

+   -1.9269    2.2875    0.0000 H   0  0  0

+   -2.3693    0.7979    0.0000 H   0  0  0

+  1  2  1  0

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+  5 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16090-02-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+104109                          1 V2000

+    5.7482   -4.0137    1.0487 C   0  0  0

+    5.1572   -4.9644    1.8561 N   0  0  0

+    5.0111   -3.0466    0.5118 N   0  0  0

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+    4.2545   -5.7440    0.9989 C   0  0  0

+    5.5804   -2.1308   -0.2660 C   0  0  0

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+    8.9835   -3.1966   -0.2105 N   0  0  0

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+    3.4235   -1.1549   -0.6968 C   0  0  0

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+    2.6276   -1.3227   -1.8250 C   0  0  0

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+    0.6638   -1.2145   -0.4450 C   0  0  0

+    0.2488   -1.5647   -3.1343 S   0  0  0

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+    0.0729   -2.9674   -3.2781 O   0  0  0

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+  -11.1940    1.1485    3.0976 C   0  0  0

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+  -11.8826   -0.6920    5.0455 C   0  0  0

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+ 60100  1  0

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+ 62102  1  0

+ 31103  1  0

+ 42104  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3096-62-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.7105   -0.0308   -0.0021 C   0  0  0

+   -0.4861   -0.7368   -0.0010 C   0  0  0

+    0.6938    1.3580   -0.0017 C   0  0  0

+    1.9276   -0.7162    0.0021 N   0  0  0

+   -1.6875   -0.0561    0.0006 C   0  0  0

+   -0.4728   -2.2437   -0.0019 C   0  0  0

+   -0.5115    2.0326   -0.0001 C   0  0  0

+    3.1462    0.0049    0.0009 O   0  0  0

+   -1.7005    1.3269    0.0006 C   0  0  0

+   -2.9859   -0.8211    0.0019 C   0  0  0

+    1.5894    1.8903    0.0000 H   0  0  0

+    1.9388   -1.7580    0.0000 H   0  0  0

+   -1.5146   -2.2529    0.0000 H   0  0  0

+   -0.4636   -3.2855    0.0000 H   0  0  0

+    0.5690   -2.2345    0.0000 H   0  0  0

+   -0.5247    3.0744    0.0000 H   0  0  0

+    4.0428    0.5355    0.0000 H   0  0  0

+   -2.6083    1.8381    0.0000 H   0  0  0

+   -3.5148    0.0765    0.0000 H   0  0  0

+   -3.8835   -1.3500    0.0000 H   0  0  0

+   -2.4570   -1.7187    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  7  9  2  0

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+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109-02-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.0767    0.0001   -0.3741 N   0  0  0

+   -0.3870   -1.1782    0.1676 C   0  0  0

+   -0.3870    1.1782    0.1679 C   0  0  0

+   -2.4282    0.0000    0.2017 C   0  0  0

+    1.0829   -1.1487   -0.2533 C   0  0  0

+    1.0829    1.1488   -0.2530 C   0  0  0

+    1.7208    0.0000    0.3045 O   0  0  0

+   -1.3453   -1.5386    0.0000 H   0  0  0

+   -0.1937   -2.1836    0.0000 H   0  0  0

+   -0.1938    2.1837    0.0000 H   0  0  0

+   -1.3453    1.5386    0.0000 H   0  0  0

+   -2.4283    1.0239    0.0000 H   0  0  0

+   -3.4521   -0.0001    0.0000 H   0  0  0

+   -2.4281   -1.0239    0.0000 H   0  0  0

+    0.9242   -2.1602    0.0000 H   0  0  0

+    2.0511   -1.4817    0.0000 H   0  0  0

+    2.0511    1.4818    0.0000 H   0  0  0

+    0.9242    2.1603    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+54-91-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 32                          1 V2000

+   -1.2914    1.3481   -0.4478 N   0  0  0

+   -2.6297    1.3481   -0.2883 C   0  0  0

+   -0.5487    2.6131   -0.5364 C   0  0  0

+   -0.5480    0.0830   -0.5300 C   0  0  0

+   -3.3780    0.0430   -0.1991 C   0  0  0

+   -3.2319    2.3984   -0.2167 O   0  0  0

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+    0.5494    0.0889    0.5415 C   0  0  0

+   -4.8716    0.3226   -0.0212 C   0  0  0

+    1.2914    1.3481    0.4467 N   0  0  0

+   -5.8477   -1.3799    0.0953 Br  0  0  0

+    2.6297    1.3481    0.2873 C   0  0  0

+    3.3779    0.0430    0.1982 C   0  0  0

+    3.2318    2.3984    0.2154 O   0  0  0

+    4.8715    0.3226    0.0202 C   0  0  0

+    5.8476   -1.3800   -0.0960 Br  0  0  0

+   -0.3551    3.6962    0.0000 H   0  0  0

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+   -1.5793   -0.3004    0.0000 H   0  0  0

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+   -5.8812    0.7599    0.0000 H   0  0  0

+    2.3683   -0.3943    0.0000 H   0  0  0

+    3.6998   -1.0091    0.0000 H   0  0  0

+    5.8811    0.7599    0.0000 H   0  0  0

+    4.5496    1.3747    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  9 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-22-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    1.2179    0.1914   -0.0855 C   0  0  0

+   -0.0175    0.6264   -0.4404 O   0  0  0

+    1.8495   -0.9638   -0.8187 C   0  0  0

+    1.8673    0.7824    0.8961 C   0  0  0

+   -1.1092   -0.0130    0.0093 C   0  0  0

+   -2.4817    0.4934   -0.3527 C   0  0  0

+   -0.9912   -0.9944    0.7043 O   0  0  0

+    1.0023   -1.4270    0.0000 H   0  0  0

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+    2.6967   -0.5006    0.0000 H   0  0  0

+    2.7872    0.4889    0.0000 H   0  0  0

+    1.6615    1.7258    0.0000 H   0  0  0

+   -2.1475    1.3993    0.0000 H   0  0  0

+   -3.3876    0.8276    0.0000 H   0  0  0

+   -2.8159   -0.4125    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  5  6  1  0

+  5  7  2  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+8065-41-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 45                          1 V2000

+   -9.1380    0.8852   -0.0337 C   0  0  0

+  -10.0268   -0.1020    0.4125 C   0  0  0

+   -7.8708    0.5195   -0.5059 C   0  0  0

+   -9.5358    2.2976   -0.0121 C   0  0  0

+   -9.6548   -1.4153    0.3854 C   0  0  0

+   -7.5068   -0.7965   -0.5296 C   0  0  0

+   -8.5783    3.3576   -0.4925 C   0  0  0

+  -10.6354    2.6120    0.3924 O   0  0  0

+   -8.3934   -1.7746   -0.0850 C   0  0  0

+   -8.0189   -3.1118   -0.1104 N   0  0  0

+   -6.6932   -3.4919   -0.6046 C   0  0  0

+    8.1467    0.4621   -0.0978 C   0  0  1

+    7.1763   -0.6157    0.3894 C   0  0  1

+    9.4498   -0.1949   -0.5574 C   0  0  1

+    7.5603    1.1724   -1.1903 O   0  0  0

+    5.8732    0.0413    0.8490 C   0  0  1

+    6.8928   -1.5512   -0.7072 N   0  0  0

+   10.4056    0.8668   -1.0372 C   0  0  0

+   10.0362   -0.9052    0.5352 O   0  0  0

+    4.9028   -1.0366    1.3362 C   0  0  0

+    6.1490    0.9513    1.9157 O   0  0  0

+   11.4784    1.0012   -0.4992 O   0  0  0

+  -11.0239    0.1299    0.0000 H   0  0  0

+   -7.1429    1.2394    0.0000 H   0  0  0

+  -10.3792   -2.1387    0.0000 H   0  0  0

+   -6.5108   -1.0331    0.0000 H   0  0  0

+   -7.8186    2.6714    0.0000 H   0  0  0

+   -7.8921    4.1173    0.0000 H   0  0  0

+   -9.3380    4.0438    0.0000 H   0  0  0

+   -8.7450   -3.8335    0.0000 H   0  0  0

+   -6.9754   -4.4760    0.0000 H   0  0  0

+   -5.7091   -3.7741    0.0000 H   0  0  0

+   -6.4110   -2.5078    0.0000 H   0  0  0

+    8.7855    1.2621    0.0000 H   0  0  0

+    8.0679   -1.1187    0.0000 H   0  0  0

+    8.8110   -0.9949    0.0000 H   0  0  0

+    6.9086    1.9619    0.0000 H   0  0  0

+    4.9816    0.5443    0.0000 H   0  0  0

+    5.8959   -1.7839    0.0000 H   0  0  0

+    7.5928   -2.2982    0.0000 H   0  0  0

+    9.9317    1.7743    0.0000 H   0  0  0

+   10.6879   -1.6947    0.0000 H   0  0  0

+    4.1420   -0.3516    0.0000 H   0  0  0

+    4.2178   -1.7974    0.0000 H   0  0  0

+    5.6636   -1.7216    0.0000 H   0  0  0

+    6.4459    1.9310    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 12 13  1  0

+ 12 14  1  0

+ 12 15  1  0

+ 13 16  1  0

+ 13 17  1  0

+ 14 18  1  0

+ 14 19  1  0

+ 16 20  1  0

+ 16 21  1  0

+ 18 22  2  0

+  6  9  2  0

+  2 23  1  0

+  3 24  1  0

+  5 25  1  0

+  6 26  1  0

+  7 27  1  0

+  7 28  1  0

+  7 29  1  0

+ 10 30  1  0

+ 11 31  1  0

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+ 18 41  1  0

+ 19 42  1  0

+ 20 43  1  0

+ 20 44  1  0

+ 20 45  1  0

+ 21 46  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+129-15-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    0.5705   -0.1962   -0.0756 C   0  0  0

+    0.0090   -1.4867   -0.0488 C   0  0  0

+    1.9472   -0.0406    0.0409 C   0  0  0

+   -0.3108    0.9830   -0.2215 C   0  0  0

+   -1.4562   -1.6504   -0.1716 C   0  0  0

+    0.8356   -2.5955    0.0937 C   0  0  0

+    2.7564   -1.1556    0.1826 C   0  0  0

+    2.5463    1.3126    0.0132 N   0  3  0

+   -1.7690    0.8226   -0.0301 C   0  0  0

+    0.1574    2.0704   -0.4948 O   0  0  0

+   -2.3307   -0.4676   -0.0134 C   0  0  0

+   -1.9356   -2.7432   -0.4000 O   0  0  0

+    2.2049   -2.4230    0.2088 C   0  0  0

+    4.2484   -0.9861    0.3093 C   0  0  0

+    2.6968    1.9334    1.0503 O   0  0  0

+    2.8888    1.8054   -1.0467 O   0  5  0

+   -2.5892    1.9351    0.1239 C   0  0  0

+   -3.7019   -0.6195    0.1620 C   0  0  0

+   -3.9518    1.7662    0.3023 C   0  0  0

+   -4.5049    0.4987    0.3091 C   0  0  0

+    0.4295   -3.5496    0.0000 H   0  0  0

+    2.8265   -3.2529    0.0000 H   0  0  0

+    4.3654   -2.0164    0.0000 H   0  0  0

+    5.2787   -0.8691    0.0000 H   0  0  0

+    4.1314    0.0442    0.0000 H   0  0  0

+   -2.1796    2.8877    0.0000 H   0  0  0

+   -4.1236   -1.5668    0.0000 H   0  0  0

+   -4.5721    2.5971    0.0000 H   0  0  0

+   -5.5360    0.3893    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  7 14  1  0

+  8 15  2  0

+  8 16  1  0

+  9 17  1  0

+ 11 18  1  0

+ 17 19  2  0

+ 18 20  2  0

+  7 13  2  0

+  9 11  2  0

+ 19 20  1  0

+  6 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 17 26  1  0

+ 18 27  1  0

+ 19 28  1  0

+ 20 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+141-97-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    0.8594   -0.9876    0.0000 C   0  0  0

+   -0.3151   -0.0433    0.0000 C   0  0  0

+    2.1412   -0.1951    0.0000 C   0  0  0

+   -1.5665   -0.5286    0.0000 O   0  0  0

+   -0.1301    1.1508    0.0000 O   0  0  0

+    3.4684   -0.9089    0.0000 C   0  0  0

+    2.1048    1.0119    0.0000 O   0  0  0

+   -2.6981    0.3813    0.0000 C   0  0  0

+   -3.9994   -0.4233    0.0000 C   0  0  0

+    0.0708   -1.7682    0.0000 H   0  0  0

+    1.5459   -1.8594    0.0000 H   0  0  0

+    2.9428   -1.8862    0.0000 H   0  0  0

+    4.4457   -1.4345    0.0000 H   0  0  0

+    3.9940    0.0684    0.0000 H   0  0  0

+   -1.9095    1.1619    0.0000 H   0  0  0

+   -3.3846    1.2531    0.0000 H   0  0  0

+   -4.5830    0.5205    0.0000 H   0  0  0

+   -4.9432   -1.0069    0.0000 H   0  0  0

+   -3.4158   -1.3671    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

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+  1 10  1  0

+  1 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+  8 15  1  0

+  8 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+17057-98-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    0.4243   -0.8352    0.0111 C   0  0  0

+   -1.0446   -0.6252   -0.0099 C   0  0  0

+    1.0698    0.3894   -0.1348 C   0  0  0

+    1.1842   -1.9980    0.1515 C   0  0  0

+   -1.3169    0.7305   -0.1690 C   0  0  0

+   -2.1035   -1.5286    0.0992 C   0  0  0

+    0.0055    1.4522   -0.2575 C   0  0  0

+    2.4473    0.4519   -0.1453 C   0  0  0

+    2.5615   -1.9262    0.1382 C   0  0  0

+   -2.6208    1.1763   -0.2183 C   0  0  0

+   -3.4046   -1.0737    0.0489 C   0  0  0

+    0.1293    2.4347    0.9088 C   0  0  0

+    3.1942   -0.7048   -0.0100 C   0  0  0

+    3.1396    1.7810   -0.3037 C   0  0  0

+   -3.6653    0.2756   -0.1095 C   0  0  0

+    0.7158   -2.9203    0.0000 H   0  0  0

+   -1.9132   -2.5454    0.0000 H   0  0  0

+    0.9840    1.7878    0.0000 H   0  0  0

+    3.1218   -2.7957    0.0000 H   0  0  0

+   -2.8173    2.1919    0.0000 H   0  0  0

+   -4.1873   -1.7500    0.0000 H   0  0  0

+    1.1556    2.3054    0.0000 H   0  0  0

+    0.2586    3.4610    0.0000 H   0  0  0

+   -0.8970    2.5640    0.0000 H   0  0  0

+    4.2274   -0.6555    0.0000 H   0  0  0

+    4.0570    1.3031    0.0000 H   0  0  0

+    3.6175    2.6984    0.0000 H   0  0  0

+    2.2222    2.2589    0.0000 H   0  0  0

+   -4.6425    0.6149    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

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+  5 10  1  0

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+  7 12  1  0

+  8 13  2  0

+  8 14  1  0

+ 10 15  2  0

+  5  7  1  0

+  9 13  1  0

+ 11 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-47-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.6402    0.4267    0.0317 C   0  0  0

+   -0.4996   -0.3551    0.0275 C   0  0  0

+    0.5332    1.8049    0.0066 C   0  0  0

+    2.2294   -0.3329    0.0765 S   0  0  0

+   -1.7467    0.2410   -0.0018 C   0  0  0

+   -0.7135    2.4009   -0.0228 C   0  0  0

+    2.6661   -0.5596   -1.3637 O   0  0  0

+    3.1128    0.6506    0.5976 O   0  0  0

+    2.0233   -1.6272    0.6258 O   0  0  0

+   -1.8536    1.6188   -0.0269 C   0  0  0

+   -2.9673   -0.5962   -0.0068 N   0  3  0

+   -4.0659   -0.0711   -0.0327 O   0  0  0

+   -2.8730   -1.8104    0.0149 O   0  5  0

+   -0.4192   -1.3884    0.0000 H   0  0  0

+    1.3879    2.3911    0.0000 H   0  0  0

+   -0.7939    3.4342    0.0000 H   0  0  0

+    3.5860   -1.0371    0.0000 H   0  0  0

+   -2.7886    2.0659    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  4  7  1  0

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+  5 10  2  0

+  5 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+  6 10  1  0

+  2 14  1  0

+  3 15  1  0

+  6 16  1  0

+  7 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+74407-29-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+    1.9105    0.1871   -0.4116 C   0  0  0

+    0.5893   -0.1238    0.2433 C   0  0  0

+    3.2629   -0.2815    0.7029 S   0  0  0

+    2.0301   -0.6004   -1.7179 C   0  0  0

+    1.9916    1.6855   -0.7101 C   0  0  0

+   -0.5627    0.1421   -0.4038 N   0  0  0

+    0.5627   -0.6133    1.3526 O   0  0  0

+    4.6880    0.1912   -0.3150 C   0  0  0

+   -1.8470   -0.1602    0.2328 C   0  0  2

+   -2.2656   -1.5637   -0.1221 C   0  0  0

+   -2.9058    0.8279   -0.2607 C   0  0  0

+   -3.0098   -2.2793    0.7357 O   0  0  0

+   -1.9312   -2.0449   -1.1787 O   0  0  0

+   -2.4020    2.5174    0.1664 S   0  0  0

+    1.0237   -0.7532    0.0000 H   0  0  0

+    2.1829   -1.6068    0.0000 H   0  0  0

+    3.0365   -0.4476    0.0000 H   0  0  0

+    3.0081    1.6305    0.0000 H   0  0  0

+    2.0466    2.7020    0.0000 H   0  0  0

+    0.9751    1.7405    0.0000 H   0  0  0

+   -0.5649    1.1601    0.0000 H   0  0  0

+    5.0085   -0.7750    0.0000 H   0  0  0

+    5.6542    0.5117    0.0000 H   0  0  0

+    4.3675    1.1574    0.0000 H   0  0  0

+   -1.5854    0.8236    0.0000 H   0  0  0

+   -3.8253    1.2647    0.0000 H   0  0  0

+   -3.4782   -0.0139    0.0000 H   0  0  0

+   -3.7436   -2.9849    0.0000 H   0  0  0

+   -2.1111    3.4929    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  8  1  0

+  9  6  1  0

+  9 10  1  0

+  9 11  1  0

+ 10 12  1  0

+ 10 13  2  0

+ 11 14  1  0

+  4 15  1  0

+  4 16  1  0

+  4 17  1  0

+  5 18  1  0

+  5 19  1  0

+  5 20  1  0

+  6 21  1  0

+  8 22  1  0

+  8 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 14 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+602-01-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    0.5548   -0.1433   -0.0025 C   0  0  0

+   -0.4247    0.8324   -0.0004 C   0  0  0

+    1.8892    0.2170   -0.0023 C   0  0  0

+    0.1745   -1.5738    0.0013 N   0  3  0

+   -1.8537    0.4465   -0.0006 N   0  3  0

+   -0.0696    2.1682    0.0014 C   0  0  0

+    2.2444    1.5532   -0.0001 C   0  0  0

+    2.9569   -0.8465   -0.0041 C   0  0  0

+    0.0141   -2.1641   -1.0519 O   0  0  0

+    0.0220   -2.1606    1.0577 O   0  5  0

+   -2.7166    1.3061    0.0012 O   0  0  0

+   -2.1666   -0.7306   -0.0026 O   0  5  0

+    1.2652    2.5286    0.0015 C   0  0  0

+   -0.8040    2.8998    0.0000 H   0  0  0

+    3.2452    1.8235    0.0000 H   0  0  0

+    2.2253   -1.5810    0.0000 H   0  0  0

+    3.6914   -1.5781    0.0000 H   0  0  0

+    3.6885   -0.1120    0.0000 H   0  0  0

+    1.5316    3.5304    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  7 13  2  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+ 13 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+41267-76-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+    1.5250   -0.0401   -0.1403 C   0  0  0

+    0.4146   -0.8895   -0.2199 C   0  0  0

+    1.3148    1.3268   -0.0028 C   0  0  0

+    2.7620   -0.6547   -0.2216 N   0  0  0

+   -0.8688   -0.4008   -0.1217 C   0  0  0

+    0.6858   -2.3598   -0.4290 C   0  0  0

+    0.0481    1.8323    0.1110 C   0  0  0

+    2.4629    2.3096   -0.0170 C   0  0  0

+    2.8282   -1.7487    0.7439 C   0  0  0

+    3.8316    0.2690    0.1554 C   0  0  0

+   -1.0610    0.9836    0.0597 C   0  0  0

+   -1.9396   -1.2208   -0.1950 O   0  0  0

+    1.7363   -2.7904    0.5944 C   0  0  0

+    3.6877    1.5919   -0.6001 C   0  0  0

+   -2.4233    1.5015    0.1846 C   0  0  0

+   -3.1921   -0.7507   -0.0871 C   0  0  0

+   -3.4552    0.6202    0.1076 C   0  0  0

+   -2.6758    2.9724    0.3933 C   0  0  0

+   -4.1260   -1.5292   -0.1604 O   0  0  0

+   -0.3562   -2.3514    0.0000 H   0  0  0

+    0.4803   -3.3814    0.0000 H   0  0  0

+   -0.0939    2.8647    0.0000 H   0  0  0

+    3.0860    3.1448    0.0000 H   0  0  0

+    1.7018    3.0214    0.0000 H   0  0  0

+    3.3533   -2.6488    0.0000 H   0  0  0

+    3.8255   -1.4465    0.0000 H   0  0  0

+    4.3412   -0.6400    0.0000 H   0  0  0

+    4.8241    0.5866    0.0000 H   0  0  0

+    1.2104   -3.6901    0.0000 H   0  0  0

+    2.5538   -3.4367    0.0000 H   0  0  0

+    4.7241    1.4833    0.0000 H   0  0  0

+    4.0128    2.5820    0.0000 H   0  0  0

+   -4.4386    0.9649    0.0000 H   0  0  0

+   -1.6487    3.1487    0.0000 H   0  0  0

+   -2.8521    3.9995    0.0000 H   0  0  0

+   -3.7029    2.7961    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  8 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 15 17  2  0

+ 15 18  1  0

+ 16 19  2  0

+  7 11  1  0

+  9 13  1  0

+ 10 14  1  0

+ 16 17  1  0

+  6 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+  8 24  1  0

+  9 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 14 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+101-05-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+    0.4170    0.4972    0.0898 C   0  0  0

+   -0.8997    0.9100    0.1472 N   0  0  0

+    0.7086   -0.8004    0.0755 N   0  0  0

+    1.3961    1.3966    0.0431 N   0  0  0

+   -1.9319   -0.0302    0.0592 C   0  0  0

+    1.9704   -1.1925    0.0206 C   0  0  0

+    2.6556    0.9983   -0.0117 C   0  0  0

+   -3.2543    0.3920   -0.0155 C   0  0  0

+   -1.6377   -1.3868    0.0407 C   0  0  0

+    2.9430   -0.2947   -0.0202 N   0  0  0

+    2.3521   -2.8859    0.0025 Cl  0  0  0

+    3.9340    2.1712   -0.0732 Cl  0  0  0

+   -4.2711   -0.5396   -0.1022 C   0  0  0

+   -3.6277    2.0873    0.0007 Cl  0  0  0

+   -2.6593   -2.3128   -0.0462 C   0  0  0

+   -3.9739   -1.8903   -0.1147 C   0  0  0

+   -1.1230    1.9205    0.0000 H   0  0  0

+   -0.6523   -1.7029    0.0000 H   0  0  0

+   -5.2579   -0.2276    0.0000 H   0  0  0

+   -2.4408   -3.3244    0.0000 H   0  0  0

+   -4.7394   -2.5868    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  2  0

+  6 11  1  0

+  7 12  1  0

+  8 13  2  0

+  8 14  1  0

+  9 15  1  0

+ 13 16  1  0

+  7 10  1  0

+ 15 16  2  0

+  2 17  1  0

+  9 18  1  0

+ 13 19  1  0

+ 15 20  1  0

+ 16 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100986-85-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 51                          1 V2000

+    0.0078   -1.1189   -0.1294 C   0  0  0

+   -1.3400   -0.8333   -0.3320 C   0  0  0

+    0.8421   -0.1407    0.4397 C   0  0  0

+    0.5270   -2.3497   -0.4938 N   0  0  0

+   -1.8321    0.4214    0.0145 C   0  0  0

+   -2.1912   -1.7561   -0.8486 O   0  0  0

+    2.2606   -0.4637    0.6678 C   0  0  0

+    0.3293    1.1136    0.7822 C   0  0  0

+    1.8078   -2.6817   -0.2842 C   0  0  0

+   -0.3732   -3.3157   -1.1455 C   0  0  2

+   -3.1809    0.7161   -0.1938 N   0  0  0

+   -0.9922    1.3874    0.5681 C   0  0  0

+   -1.4951   -2.5238   -1.8266 C   0  0  0

+    2.7151   -1.8089    0.2796 C   0  0  0

+    3.0261    0.3485    1.1578 O   0  0  0

+   -0.9740   -4.2457   -0.0896 C   0  0  0

+   -3.2251    1.9046   -1.0545 C   0  0  0

+   -3.7322    1.1120    1.1080 C   0  0  0

+   -1.4880    2.6011    0.8943 F   0  0  0

+    4.1117   -2.2148    0.4885 C   0  0  0

+   -4.6743    2.3610   -1.2271 C   0  0  0

+   -5.1814    1.5683    0.9354 C   0  0  0

+    4.9890   -1.3525    1.0400 O   0  0  0

+    4.4760   -3.3283    0.1641 O   0  0  0

+   -5.2255    2.7568    0.0747 N   0  0  0

+   -6.6446    3.0668   -0.1445 C   0  0  0

+   12.1704    6.8293   -1.3258 O   0  0  0

+    0.9623    1.8752    0.0000 H   0  0  0

+    2.0587   -3.6397    0.0000 H   0  0  0

+    0.4080   -3.9243    0.0000 H   0  0  0

+   -2.4452   -2.8033    0.0000 H   0  0  0

+   -1.6570   -3.5008    0.0000 H   0  0  0

+   -1.8058   -3.7083    0.0000 H   0  0  0

+   -1.5114   -5.0775    0.0000 H   0  0  0

+   -0.1422   -4.7831    0.0000 H   0  0  0

+   -2.2377    1.8285    0.0000 H   0  0  0

+   -3.0371    2.8769    0.0000 H   0  0  0

+   -2.8779    1.6129    0.0000 H   0  0  0

+   -3.8435    2.0960    0.0000 H   0  0  0

+   -5.5286    1.8601    0.0000 H   0  0  0

+   -4.5630    1.3770    0.0000 H   0  0  0

+   -6.1688    1.6444    0.0000 H   0  0  0

+   -5.3694    0.5960    0.0000 H   0  0  0

+    5.6953   -0.6583    0.0000 H   0  0  0

+   -6.4333    4.0343    0.0000 H   0  0  0

+   -7.6121    3.2781    0.0000 H   0  0  0

+   -6.8559    2.0993    0.0000 H   0  0  0

+   11.1801    6.8293    0.0000 H   0  0  0

+   13.1607    6.8293    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  2  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 14 20  1  0

+ 17 21  1  0

+ 18 22  1  0

+ 20 23  1  0

+ 20 24  2  0

+ 21 25  1  0

+ 25 26  1  0

+  8 12  2  0

+  9 14  2  0

+ 10 13  1  0

+ 22 25  1  0

+  8 28  1  0

+  9 29  1  0

+ 10 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+ 18 38  1  0

+ 18 39  1  0

+ 21 40  1  0

+ 21 41  1  0

+ 22 42  1  0

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+ 23 44  1  0

+ 26 45  1  0

+ 26 46  1  0

+ 26 47  1  0

+ 27 48  1  0

+ 27 49  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1211-40-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+   -0.1421    0.0000   -0.0016 C   0  0  0

+   -1.6255    0.0002   -0.0016 C   0  0  0

+    0.5573    1.1636   -0.3154 C   0  0  0

+    0.5573   -1.1626    0.3179 C   0  0  0

+   -2.3235   -1.0964   -0.5045 C   0  0  0

+   -2.3235    1.0949    0.5068 C   0  0  0

+    1.9377    1.1578   -0.3134 C   0  0  0

+    1.9372   -1.1568    0.3167 C   0  0  0

+   -3.7023   -1.0942   -0.5036 C   0  0  0

+   -3.7018    1.0931    0.5058 C   0  0  0

+    2.6264    0.0000   -0.0007 C   0  0  0

+   -4.3962    0.0005   -0.0016 C   0  0  0

+    4.1067   -0.0002   -0.0008 N   0  3  0

+   -5.7918    0.0007   -0.0016 N   0  0  0

+    4.7156   -1.0186    0.2742 O   0  0  0

+    4.7158    1.0181   -0.2758 O   0  5  0

+    0.0582    2.0503    0.0000 H   0  0  0

+    0.0583   -2.0494    0.0000 H   0  0  0

+   -1.8346   -1.9888    0.0000 H   0  0  0

+   -1.8348    1.9874    0.0000 H   0  0  0

+    2.4426    2.0413    0.0000 H   0  0  0

+    2.4418   -2.0405    0.0000 H   0  0  0

+   -4.1935   -1.9854    0.0000 H   0  0  0

+   -4.1923    1.9846    0.0000 H   0  0  0

+   -6.3005    0.8820    0.0000 H   0  0  0

+   -6.3007   -0.8805    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  2  0

+  9 12  2  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  2  0

+ 13 16  1  0

+  8 11  1  0

+ 10 12  1  0

+  3 17  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3695-86-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    0.6857    0.0533   -0.0006 C   0  0  0

+   -0.3226    1.0055    0.0015 C   0  0  0

+    2.0909    0.4733   -0.0005 C   0  0  0

+    0.3549   -1.3400    0.0032 C   0  0  0

+   -1.6703    0.6026    0.0014 C   0  0  0

+    3.0716   -0.4527   -0.0025 O   0  0  0

+    2.3719    1.6566    0.0014 O   0  0  0

+    0.0925   -2.4452    0.0061 N   0  0  0

+   -2.7734    1.4403    0.0033 C   0  0  0

+   -2.1211   -0.6703   -0.0065 O   0  0  0

+    4.4628   -0.0368   -0.0024 C   0  0  0

+   -3.9018    0.6116    0.0016 C   0  0  0

+   -3.4603   -0.6684   -0.0046 C   0  0  0

+   -0.0826    2.0162    0.0000 H   0  0  0

+   -2.7651    2.4791    0.0000 H   0  0  0

+    4.7604   -1.0321    0.0000 H   0  0  0

+    5.4581    0.2608    0.0000 H   0  0  0

+    4.1652    0.9585    0.0000 H   0  0  0

+   -4.8934    0.9212    0.0000 H   0  0  0

+   -4.0639   -1.5139    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  4  8  3  0

+  5  9  2  0

+  5 10  1  0

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+  9 12  1  0

+ 10 13  1  0

+ 12 13  2  0

+  2 14  1  0

+  9 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 13 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78-79-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.5072   -0.0501   -0.0018 C   0  0  0

+   -0.8243   -0.6757   -0.0011 C   0  0  0

+    0.6342    1.4515    0.0002 C   0  0  0

+    1.5978   -0.8090    0.0014 C   0  0  0

+   -1.9149    0.0833    0.0013 C   0  0  0

+   -0.9128   -1.7219    0.0000 H   0  0  0

+    1.6804    1.3630    0.0000 H   0  0  0

+    0.7227    2.4977    0.0000 H   0  0  0

+   -0.4120    1.5400    0.0000 H   0  0  0

+    1.5094   -1.8552    0.0000 H   0  0  0

+    2.5481   -0.3625    0.0000 H   0  0  0

+   -1.8264    1.1295    0.0000 H   0  0  0

+   -2.8652   -0.3632    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+71-43-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    0.0691   -1.3806    0.0000 C   0  0  0

+   -1.1609   -0.7504    0.0000 C   0  0  0

+    1.2303   -0.6302    0.0000 C   0  0  0

+   -1.2302    0.6304    0.0000 C   0  0  0

+    1.1611    0.7502    0.0000 C   0  0  0

+   -0.0694    1.3806    0.0000 C   0  0  0

+    0.1210   -2.4160    0.0000 H   0  0  0

+   -2.0317   -1.3131    0.0000 H   0  0  0

+    2.1530   -1.1030    0.0000 H   0  0  0

+   -2.1529    1.1031    0.0000 H   0  0  0

+    2.0319    1.3129    0.0000 H   0  0  0

+   -0.1214    2.4160    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  3  5  2  0

+  4  6  2  0

+  5  6  1  0

+  1  7  1  0

+  2  8  1  0

+  3  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+67508-87-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 73 77                          1 V2000

+    0.3039   -1.2121   -0.0344 C   0  0  0

+   -0.2651   -2.3510    0.4776 C   0  0  0

+    1.7766   -1.1063   -0.3370 C   0  0  2

+   -0.4906   -0.0894   -0.3020 C   0  0  0

+   -1.6425   -2.3952    0.7302 C   0  0  0

+    0.5383   -3.5854    0.7976 C   0  0  0

+    2.5558   -2.2004    0.3894 C   0  0  0

+    2.2538    0.1722    0.0870 O   0  0  0

+   -1.8617   -0.1175   -0.0572 C   0  0  0

+    0.0801    1.0342   -0.8033 O   0  0  0

+   -2.4465   -1.2871    0.4690 C   0  0  0

+   -2.1981   -3.5257    1.2326 O   0  0  0

+    1.8896   -3.5480    0.0875 C   0  0  2

+    3.1906    0.6111   -0.8989 C   0  0  1

+   -2.6971    1.0629   -0.3401 C   0  0  0

+   -3.8946   -1.3325    0.7342 C   0  0  0

+    1.6864   -3.6923   -1.3988 C   0  0  0

+    2.7147   -4.6120    0.5662 O   0  0  0

+    3.1720    2.1395   -0.9754 C   0  0  0

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+   -4.1470    1.0172   -0.0781 C   0  0  0

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+   -4.7319   -0.1479    0.4516 C   0  0  0

+   -4.4002   -2.3424    1.1844 O   0  0  0

+    2.8223   -4.1579   -2.2729 C   0  0  0

+    0.6133   -3.4350   -1.8893 O   0  0  0

+    3.5300    2.7128    0.4005 C   0  0  1

+    4.7488    0.5730    0.7953 C   0  0  2

+   -4.9475    2.1322   -0.3452 C   0  0  0

+   -6.1003   -0.1809    0.6989 C   0  0  0

+    4.8578    2.0982    0.8575 C   0  0  1

+    3.6741    4.1713    0.3007 N   0  0  0

+    6.0569   -0.0522    1.2842 C   0  0  0

+   -6.3147    2.0761   -0.0932 C   0  0  0

+   -4.3935    3.2635   -0.8474 O   0  0  0

+   -6.8806    0.9321    0.4322 C   0  0  0

+    5.9079    2.5363   -0.0070 O   0  0  0

+    2.3243    4.7164    0.1036 C   0  0  0

+    4.1313    4.6411    1.6154 C   0  0  0

+   -5.4548    4.2067   -1.0083 C   0  0  0

+    2.7927   -0.9726    0.0000 H   0  0  0

+   -0.4081   -3.9787    0.0000 H   0  0  0

+    0.7527   -4.5876    0.0000 H   0  0  0

+    3.3879   -2.7987    0.0000 H   0  0  0

+    3.2821   -1.4774    0.0000 H   0  0  0

+    0.5442    1.9480    0.0000 H   0  0  0

+   -2.6501   -4.4455    0.0000 H   0  0  0

+    3.2450   -0.4123    0.0000 H   0  0  0

+    3.3427   -5.4219    0.0000 H   0  0  0

+    2.5283    2.9370    0.0000 H   0  0  0

+    2.2077    1.7923    0.0000 H   0  0  0

+    2.4336   -5.1062    0.0000 H   0  0  0

+    3.7706   -4.5466    0.0000 H   0  0  0

+    3.2110   -3.2096    0.0000 H   0  0  0

+    2.5599    3.0433    0.0000 H   0  0  0

+    3.7726    0.8853    0.0000 H   0  0  0

+   -6.5623   -1.0958    0.0000 H   0  0  0

+    4.8774    3.1229    0.0000 H   0  0  0

+    5.6149   -0.9769    0.0000 H   0  0  0

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+ 40 72  1  0

+ 40 73  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5397-31-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 37                          1 V2000

+    1.1757    0.5695   -0.0889 C   0  0  0

+   -0.0207   -0.2854   -0.5116 C   0  0  0

+    2.4482    0.0228   -0.7392 C   0  0  0

+    0.9538    2.0150   -0.5385 C   0  0  0

+   -1.2092    0.2252    0.0957 O   0  0  0

+    3.4080   -0.4638    0.3484 C   0  0  0

+    1.0705    2.9481    0.6685 C   0  0  0

+   -2.2851   -0.6108   -0.3352 C   0  0  0

+    4.6224   -1.1283   -0.3033 C   0  0  0

+   -3.5944   -0.1160    0.2828 C   0  0  0

+    5.5822   -1.6149    0.7843 C   0  0  0

+   -4.7464   -1.0110   -0.1786 C   0  0  0

+   -6.0034   -0.5359    0.4148 N   0  0  0

+    1.9903    1.2000    0.0000 H   0  0  0

+   -0.5915   -1.1429    0.0000 H   0  0  0

+    0.7196   -1.0016    0.0000 H   0  0  0

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+    0.0943    1.4473    0.0000 H   0  0  0

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+    3.3628    0.5653    0.0000 H   0  0  0

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+    0.0484    3.0759    0.0000 H   0  0  0

+   -2.8185   -1.4920    0.0000 H   0  0  0

+   -1.5156   -1.2956    0.0000 H   0  0  0

+    3.7480   -1.6728    0.0000 H   0  0  0

+    4.6676   -2.1574    0.0000 H   0  0  0

+   -3.0610    0.7652    0.0000 H   0  0  0

+   -4.3638    0.5688    0.0000 H   0  0  0

+    5.1164   -2.5336    0.0000 H   0  0  0

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+   -5.2798   -1.8922    0.0000 H   0  0  0

+   -3.9770   -1.6959    0.0000 H   0  0  0

+   -6.1698    0.4806    0.0000 H   0  0  0

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+  1  2  1  0

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+ 12 35  1  0

+ 12 36  1  0

+ 13 37  1  0

+ 13 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+82-39-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.9591    0.0608   -0.0028 C   0  0  0

+   -0.5387   -1.2825   -0.0014 C   0  0  0

+    0.0369    1.1472   -0.0020 C   0  0  0

+   -2.3256    0.3568    0.0009 C   0  0  0

+    0.9033   -1.6058   -0.0001 C   0  0  0

+   -1.4855   -2.3012   -0.0017 C   0  0  0

+    1.4797    0.8251    0.0003 C   0  0  0

+   -0.3276    2.3068   -0.0037 O   0  0  0

+   -3.2562   -0.6787    0.0059 C   0  0  0

+   -2.7427    1.6469   -0.0009 O   0  0  0

+    1.9017   -0.5162   -0.0002 C   0  0  0

+    1.2673   -2.7651    0.0016 O   0  0  0

+   -2.8368   -1.9930   -0.0034 C   0  0  0

+    2.4264    1.8453    0.0011 C   0  0  0

+   -4.1715    1.6190    0.0037 C   0  0  0

+    3.2623   -0.8109    0.0005 C   0  0  0

+    3.7750    1.5349    0.0032 C   0  0  0

+    4.1901    0.2157   -0.0001 C   0  0  0

+   -1.1781   -3.2989    0.0000 H   0  0  0

+   -4.2769   -0.4594    0.0000 H   0  0  0

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+ 17 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+152-84-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 64 68                          1 V2000

+    1.1827    2.2440   -0.5403 C   0  0  0

+    1.3918    3.1980    0.4782 C   0  0  0

+    2.3255    1.4724   -1.0651 C   0  0  0

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+    3.6045    1.4802   -0.3212 C   0  0  0

+    2.2175    0.8375   -2.0960 O   0  0  0

+   -1.1731    2.7748   -0.5200 C   0  0  0

+   -0.3149    1.1208   -2.0167 O   0  0  0

+    3.8136    2.4313    0.6943 C   0  0  0

+    2.9985    4.3862    1.6942 O   0  0  0

+   -0.9560    3.7154    0.4727 C   0  0  0

+    4.6007    0.5556   -0.6162 C   0  0  0

+   -2.4272    2.5754   -0.9997 O   0  0  0

+    5.0152    2.4392    1.3950 C   0  0  0

+    5.7906    0.5773    0.0905 C   0  0  0

+   -3.0287    1.5719   -0.1791 C   0  0  2

+    5.9961    1.5121    1.0889 C   0  0  0

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+   -4.5473    1.6031   -0.3658 C   0  0  1

+   -3.0035   -0.6542    0.4070 C   0  0  2

+   -5.1843    0.5481    0.5458 C   0  0  2

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+ 37 63  1  0

+ 38 64  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100-25-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -1.3823    0.0001   -0.0008 C   0  0  0

+   -2.8625    0.0001   -0.0009 N   0  3  0

+   -0.6913    1.1970    0.0006 C   0  0  0

+   -0.6911   -1.1973    0.0035 C   0  0  0

+   -3.4715   -1.0548   -0.0021 O   0  0  0

+   -3.4715    1.0549    0.0004 O   0  5  0

+    0.6913    1.1970    0.0006 C   0  0  0

+    0.6911   -1.1973    0.0036 C   0  0  0

+    1.3824    0.0001   -0.0009 C   0  0  0

+    2.8625    0.0001   -0.0009 N   0  3  0

+    3.4715   -1.0548   -0.0021 O   0  0  0

+    3.4715    1.0549    0.0004 O   0  5  0

+   -1.2096    2.0947    0.0000 H   0  0  0

+   -1.2094   -2.0950    0.0000 H   0  0  0

+    1.2096    2.0947    0.0000 H   0  0  0

+    1.2094   -2.0950    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 12  1  0

+  8  9  1  0

+  3 13  1  0

+  4 14  1  0

+  7 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13024-49-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    1.4094   -0.0001    0.4050 C   0  0  0

+   -0.0701    0.0000    0.6918 C   0  0  0

+    2.0868    1.1986    0.2737 C   0  0  0

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+   -2.3247    0.0001   -0.3406 C   0  0  0

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+   -3.0030    1.1971   -0.2091 C   0  0  0

+   -3.0045   -1.1972   -0.2147 C   0  0  0

+    5.4970   -0.0003   -0.3877 N   0  0  0

+   -4.3603    1.1972    0.0540 C   0  0  0

+   -4.3613   -1.1971    0.0483 C   0  0  0

+   -5.0388    0.0003    0.1855 C   0  0  0

+    0.4459    0.8936    0.0000 H   0  0  0

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+   -2.4854   -2.0890    0.0000 H   0  0  0

+    6.0129   -0.8940    0.0000 H   0  0  0

+    6.0130    0.8933    0.0000 H   0  0  0

+   -4.8797    2.0888    0.0000 H   0  0  0

+   -4.8812   -2.0885    0.0000 H   0  0  0

+   -6.0707    0.0007    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+192-65-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 43                          1 V2000

+    0.1889   -0.4561   -0.0030 C   0  0  0

+   -0.9944   -1.2255   -0.0021 C   0  0  0

+    0.1215    1.0045   -0.0021 C   0  0  0

+    1.4379   -1.1022    0.0012 C   0  0  0

+   -2.2606   -0.6054   -0.0003 C   0  0  0

+   -0.9007   -2.6368   -0.0026 C   0  0  0

+   -1.2020    1.6567   -0.0008 C   0  0  0

+    1.2807    1.7503   -0.0021 C   0  0  0

+    2.6507   -0.2843    0.0004 C   0  0  0

+    1.5019   -2.5081    0.0070 C   0  0  0

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+   -3.4049   -1.3952    0.0011 C   0  0  0

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+   -2.0760   -3.4004   -0.0016 C   0  0  0

+   -1.3108    3.0464    0.0000 C   0  0  0

+    2.5418    1.1275   -0.0027 C   0  0  0

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+    4.9324    1.2905   -0.0028 C   0  0  0

+    1.2213    2.7998    0.0000 H   0  0  0

+    2.4384   -2.9855    0.0000 H   0  0  0

+   -4.3530   -0.9412    0.0000 H   0  0  0

+    0.4387   -4.3026    0.0000 H   0  0  0

+   -2.0202   -4.4501    0.0000 H   0  0  0

+   -0.4450    3.6426    0.0000 H   0  0  0

+    4.0076   -1.9271    0.0000 H   0  0  0

+   -4.4918    0.9007    0.0000 H   0  0  0

+   -4.1783   -3.3594    0.0000 H   0  0  0

+   -2.6366    4.6851    0.0000 H   0  0  0

+    3.6552    2.9522    0.0000 H   0  0  0

+    5.9842   -0.5485    0.0000 H   0  0  0

+   -4.6475    3.3210    0.0000 H   0  0  0

+    5.8065    1.8744    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  1  0

+  8 16  2  0

+  9 17  1  0

+ 11 18  1  0

+ 12 19  2  0

+ 15 20  2  0

+ 16 21  1  0

+ 17 22  2  0

+ 18 23  2  0

+ 21 24  2  0

+  7 11  1  0

+  9 16  1  0

+ 10 13  2  0

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+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+ 24 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+23564-05-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 36                          1 V2000

+    0.6187   -1.4040    0.3761 C   0  0  0

+   -0.5946   -1.3692   -0.3104 C   0  0  0

+    1.2472   -0.2103    0.7525 N   0  0  0

+    1.1985   -2.6243    0.6900 C   0  0  0

+   -1.1882   -0.1405   -0.6259 N   0  0  0

+   -1.2117   -2.5551   -0.6803 C   0  0  0

+    2.4656    0.0933    0.2629 C   0  0  0

+    0.5737   -3.8011    0.3226 C   0  0  0

+   -2.4427    0.1277   -0.2128 C   0  0  0

+   -0.6239   -3.7665   -0.3683 C   0  0  0

+    3.1176    1.1858    0.7077 N   0  0  0

+    3.1851   -0.9088   -0.9242 S   0  0  0

+   -3.0595    1.2550   -0.6191 N   0  0  0

+   -3.2528   -0.9637    0.8282 S   0  0  0

+    4.3361    1.4893    0.2181 C   0  0  0

+   -4.3140    1.5232   -0.2060 C   0  0  0

+    4.9873    2.5804    0.6624 O   0  0  0

+    4.8466    0.7783   -0.6242 O   0  0  0

+   -4.9301    2.6491   -0.6119 O   0  0  0

+   -4.8889    0.7488    0.5326 O   0  0  0

+    6.2999    2.9074    0.1349 C   0  0  0

+   -6.2816    2.9380   -0.1668 C   0  0  0

+    0.6532    0.5469    0.0000 H   0  0  0

+    2.1606   -2.6457    0.0000 H   0  0  0

+   -0.5938    0.6164    0.0000 H   0  0  0

+   -2.1740   -2.5416    0.0000 H   0  0  0

+    1.0576   -4.6329    0.0000 H   0  0  0

+   -1.1464   -4.5746    0.0000 H   0  0  0

+    2.5441    1.9586    0.0000 H   0  0  0

+   -2.4845    2.0267    0.0000 H   0  0  0

+    6.5325    1.9736    0.0000 H   0  0  0

+    7.2337    3.1400    0.0000 H   0  0  0

+    6.0673    3.8412    0.0000 H   0  0  0

+   -6.0804    3.8791    0.0000 H   0  0  0

+   -7.2227    3.1392    0.0000 H   0  0  0

+   -6.4828    1.9969    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+ 15 18  2  0

+ 16 19  1  0

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+ 17 21  1  0

+ 19 22  1  0

+  8 10  1  0

+  3 23  1  0

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+  5 25  1  0

+  6 26  1  0

+  8 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 13 30  1  0

+ 21 31  1  0

+ 21 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+ 22 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97672-08-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+    0.1165   -0.8459   -0.3042 C   0  0  0

+   -1.1399   -0.3249    0.0463 C   0  0  0

+    0.9751    0.3122   -0.5933 C   0  0  0

+    0.3174   -2.2246   -0.3230 C   0  0  0

+   -1.0424    1.0586   -0.0276 N   0  0  0

+   -2.1717   -1.1908    0.3765 C   0  0  0

+    0.2337    1.4114   -0.4125 C   0  0  0

+    2.4211    0.2692   -1.0154 C   0  0  0

+   -0.7220   -3.0706    0.0036 C   0  0  0

+   -1.9991    1.8864    0.2244 N   0  0  0

+   -1.9584   -2.5551    0.3588 C   0  0  0

+    3.2818    0.2985    0.1784 C   0  0  0

+   -1.8078    3.0855    0.1292 O   0  0  0

+    3.9459    0.3212    1.0998 N   0  0  0

+    1.2540   -2.5894    0.0000 H   0  0  0

+   -3.1128   -0.8379    0.0000 H   0  0  0

+    0.5820    2.3543    0.0000 H   0  0  0

+    1.9112   -0.5970    0.0000 H   0  0  0

+    2.9347   -0.5948    0.0000 H   0  0  0

+   -0.5777   -4.0653    0.0000 H   0  0  0

+   -2.7491   -3.1757    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  1  0

+ 10 13  2  0

+ 12 14  3  0

+  5  7  1  0

+  9 11  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3958-57-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -3.1639    0.7826    0.0536 N   0  3  0

+   -4.2384    0.4311    0.5068 O   0  5  0

+   -3.0056    1.9323   -0.3162 O   0  0  0

+   -2.0485   -0.1857   -0.0420 C   0  0  0

+   -0.8292    0.2132   -0.5563 C   0  0  0

+   -2.2246   -1.4877    0.3883 C   0  0  0

+    0.2126   -0.6913   -0.6457 C   0  0  0

+   -1.1831   -2.3920    0.2990 C   0  0  0

+    1.5421   -0.2564   -1.2064 C   0  0  0

+    0.0350   -1.9943   -0.2203 C   0  0  0

+    2.6811    0.4108    0.2505 Br  0  0  0

+   -0.6338    1.1799    0.0000 H   0  0  0

+   -3.1474   -1.8358    0.0000 H   0  0  0

+   -1.3788   -3.3587    0.0000 H   0  0  0

+    1.4082   -1.2336    0.0000 H   0  0  0

+    2.3624   -0.8039    0.0000 H   0  0  0

+    0.7923   -2.6262    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  6  2  0

+  9  7  1  0

+ 10  7  2  0

+ 11  9  1  0

+  8 10  1  0

+  5 12  1  0

+  6 13  1  0

+  8 14  1  0

+  9 15  1  0

+  9 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+104145-44-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 46                          1 V2000

+   -1.1358   -0.6253   -0.0021 C   0  0  0

+   -2.5401   -0.7016   -0.0025 C   0  0  0

+   -0.5325    0.6448   -0.0003 C   0  0  0

+   -0.6326   -1.9033    0.0017 N   0  0  0

+   -2.8809   -2.1332   -0.0040 C   0  0  0

+   -3.2789    0.4779   -0.0014 C   0  0  0

+    0.9450    0.7572    0.0001 C   0  0  0

+   -1.2732    1.7387    0.0015 N   0  0  0

+   -1.6613   -2.8280    0.0039 C   0  0  0

+   -4.0836   -2.8362   -0.0049 C   0  0  0

+   -2.6013    1.6962   -0.0001 C   0  0  0

+    1.6829   -0.3457   -0.0013 N   0  0  0

+    1.5369    2.0212   -0.0038 C   0  0  0

+   -1.6706   -4.2197    0.0078 C   0  0  0

+   -4.0716   -4.2140   -0.0062 C   0  0  0

+   -3.3708    2.9581    0.0006 C   0  0  0

+    3.0034   -0.2946   -0.0010 C   0  0  0

+    2.9183    2.1229   -0.0035 C   0  0  0

+   -2.8677   -4.9020    0.0093 C   0  0  0

+   -2.7254    4.1406    0.0019 O   0  0  0

+   -4.5852    2.9290   -0.0001 O   0  0  0

+    3.6664    0.9444    0.0008 C   0  0  0

+    3.8085   -1.5424   -0.0021 C   0  0  0

+   -3.4814    5.3803    0.0025 C   0  0  0

+    5.1429    0.9820    0.0020 C   0  0  0

+    5.2807   -1.4640   -0.0012 C   0  0  0

+    3.2561   -2.6238   -0.0032 O   0  0  0

+    5.9082   -0.2801    0.0015 C   0  0  0

+    5.7254    2.0481    0.0031 O   0  0  0

+    0.3833   -2.1430    0.0000 H   0  0  0

+   -4.3224    0.4508    0.0000 H   0  0  0

+   -4.9912   -2.3207    0.0000 H   0  0  0

+    0.9448    2.8808    0.0000 H   0  0  0

+   -0.7698   -4.7471    0.0000 H   0  0  0

+   -4.9721   -4.7418    0.0000 H   0  0  0

+    3.3872    3.0555    0.0000 H   0  0  0

+   -2.8683   -5.9458    0.0000 H   0  0  0

+   -2.5902    5.9238    0.0000 H   0  0  0

+   -4.0249    6.2715    0.0000 H   0  0  0

+   -4.3726    4.8368    0.0000 H   0  0  0

+    5.8425   -2.3438    0.0000 H   0  0  0

+    6.9516   -0.2500    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

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+  7 12  2  0

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+  9 14  1  0

+ 10 15  2  0

+ 11 16  1  0

+ 12 17  1  0

+ 13 18  2  0

+ 14 19  2  0

+ 16 20  1  0

+ 16 21  2  0

+ 17 22  2  0

+ 17 23  1  0

+ 20 24  1  0

+ 22 25  1  0

+ 23 26  1  0

+ 23 27  2  0

+ 25 28  1  0

+ 25 29  2  0

+  5  9  2  0

+  8 11  1  0

+ 15 19  1  0

+ 18 22  1  0

+ 26 28  2  0

+  4 30  1  0

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+ 10 32  1  0

+ 13 33  1  0

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+ 15 35  1  0

+ 18 36  1  0

+ 19 37  1  0

+ 24 38  1  0

+ 24 39  1  0

+ 24 40  1  0

+ 26 41  1  0

+ 28 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+736-31-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+   -4.6158   -0.0423    0.0031 C   0  0  0

+   -4.0724   -1.3147    0.0011 C   0  0  0

+   -3.7916    1.0696    0.0040 C   0  0  0

+   -6.0860    0.1307   -0.0018 N   0  3  0

+   -2.7033   -1.4836   -0.0001 C   0  0  0

+   -2.4212    0.9162    0.0029 C   0  0  0

+   -6.5675    1.2494    0.0000 O   0  0  0

+   -6.8140   -0.8458   -0.0077 O   0  5  0

+   -1.8650   -0.3659    0.0008 C   0  0  0

+   -0.4012   -0.5381    0.0001 C   0  0  0

+    0.4012    0.5381    0.0010 C   0  0  0

+    1.8650    0.3659    0.0002 C   0  0  0

+    2.7033    1.4836    0.0011 C   0  0  0

+    2.4212   -0.9162    0.0043 C   0  0  0

+    4.0724    1.3147    0.0004 C   0  0  0

+    3.7916   -1.0696    0.0036 C   0  0  0

+    4.6158    0.0423   -0.0013 C   0  0  0

+    6.0860   -0.1307   -0.0021 N   0  3  0

+    6.5675   -1.2494   -0.0036 O   0  0  0

+    6.8140    0.8458   -0.0013 O   0  5  0

+   -4.6962   -2.1439    0.0000 H   0  0  0

+   -4.2059    2.0210    0.0000 H   0  0  0

+   -2.2970   -2.4385    0.0000 H   0  0  0

+   -1.8044    1.7507    0.0000 H   0  0  0

+    0.0091   -1.4912    0.0000 H   0  0  0

+   -0.0091    1.4912    0.0000 H   0  0  0

+    2.2970    2.4385    0.0000 H   0  0  0

+    1.8044   -1.7507    0.0000 H   0  0  0

+    4.6962    2.1439    0.0000 H   0  0  0

+    4.2059   -2.0210    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  9 10  1  0

+ 10 11  2  0

+ 11 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+ 13 15  1  0

+ 14 16  2  0

+ 15 17  2  0

+ 17 18  1  0

+ 18 19  2  0

+ 18 20  1  0

+  6  9  1  0

+ 16 17  1  0

+  2 21  1  0

+  3 22  1  0

+  5 23  1  0

+  6 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10312-83-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.1268   -0.4790    0.2741 C   0  0  0

+   -1.1982    0.2287    0.3951 C   0  0  0

+    1.1437    0.4678   -0.0600 O   0  0  0

+   -2.1178   -0.0846   -0.3222 O   0  0  0

+    2.3692   -0.2603   -0.1600 C   0  0  0

+   -0.4699   -1.3498    0.0000 H   0  0  0

+    0.9267   -1.1678    0.0000 H   0  0  0

+   -1.1127    1.2808    0.0000 H   0  0  0

+    1.8300   -1.1678    0.0000 H   0  0  0

+    3.2767   -0.7995    0.0000 H   0  0  0

+    2.9084    0.6472    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  2  0

+  3  5  1  0

+  1  6  1  0

+  1  7  1  0

+  2  8  1  0

+  5  9  1  0

+  5 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+933-88-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.2811    0.2561   -0.1702 C   0  0  0

+    0.9387   -0.9770   -0.1476 C   0  0  0

+    1.0033    1.4300    0.0647 C   0  0  0

+   -1.1647    0.3191   -0.4460 C   0  0  0

+    2.2935   -1.0275    0.1057 C   0  0  0

+    0.1695   -2.2481   -0.4000 C   0  0  0

+    2.3572    1.3635    0.3166 C   0  0  0

+   -1.5583    0.6100   -1.5560 O   0  0  0

+   -2.3051   -0.0229    0.8174 Cl  0  0  0

+    3.0015    0.1386    0.3372 C   0  0  0

+    0.5238    2.3398    0.0000 H   0  0  0

+    2.7811   -1.9330    0.0000 H   0  0  0

+   -0.7104   -1.7157    0.0000 H   0  0  0

+   -0.3629   -3.1280    0.0000 H   0  0  0

+    1.0494   -2.7805    0.0000 H   0  0  0

+    2.9103    2.2305    0.0000 H   0  0  0

+    4.0294    0.1070    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  7 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6164-98-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -0.3508   -0.1975    0.0040 C   0  0  0

+    0.5216   -1.2862    0.0023 C   0  0  0

+    0.1617    1.1005    0.0035 C   0  0  0

+   -1.7076   -0.4022    0.0004 N   0  0  0

+    1.8850   -1.0742    0.0001 C   0  0  0

+   -0.0241   -2.6909    0.0022 C   0  0  0

+    1.5266    1.3001    0.0014 C   0  0  0

+   -2.5196    0.6158    0.0021 C   0  0  0

+    2.3877    0.2156   -0.0003 C   0  0  0

+   -3.8725    0.4117   -0.0015 N   0  0  0

+    4.1043    0.4746   -0.0025 Cl  0  0  0

+   -4.7860    1.5570    0.0004 C   0  0  0

+   -4.4075   -0.9521   -0.0071 C   0  0  0

+   -0.4832    1.9146    0.0000 H   0  0  0

+    2.5354   -1.8839    0.0000 H   0  0  0

+   -0.9922   -2.3148    0.0000 H   0  0  0

+   -0.4002   -3.6590    0.0000 H   0  0  0

+    0.9440   -3.0670    0.0000 H   0  0  0

+    1.9092    2.2657    0.0000 H   0  0  0

+   -2.1403    1.5826    0.0000 H   0  0  0

+   -3.9741    2.2046    0.0000 H   0  0  0

+   -5.4336    2.3689    0.0000 H   0  0  0

+   -5.5979    0.9094    0.0000 H   0  0  0

+   -5.3744   -0.5728    0.0000 H   0  0  0

+   -4.7868   -1.9190    0.0000 H   0  0  0

+   -3.4406   -1.3314    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

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+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3491-12-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 40                          1 V2000

+   -1.0780   -0.8678   -0.0371 C   0  0  0

+   -2.1364   -1.7202   -0.0778 O   0  0  0

+   -0.5863   -0.4300    1.1843 C   0  0  0

+   -0.4861   -0.4403   -1.2166 C   0  0  0

+   -3.2594   -0.9539   -0.0511 C   0  0  0

+    0.4887    0.4357    1.2256 C   0  0  0

+    0.5892    0.4257   -1.1753 C   0  0  0

+   -4.5050   -1.5532    0.0693 C   0  0  0

+   -3.1587    0.4267   -0.1386 C   0  0  0

+    1.0771    0.8679    0.0456 C   0  0  0

+   -5.6457   -0.7757    0.0969 C   0  0  0

+   -4.2989    1.2058   -0.1111 C   0  0  0

+    2.1355    1.7203    0.0863 O   0  0  0

+   -5.5461    0.6065    0.0041 C   0  0  0

+    3.2585    0.9544    0.0520 C   0  0  0

+   -6.7017    1.3950    0.0319 N   0  0  0

+    4.5034    1.5543   -0.0730 C   0  0  0

+    3.1594   -0.4258    0.1477 C   0  0  0

+    5.6442    0.7772   -0.1074 C   0  0  0

+    4.2997   -1.2044    0.1134 C   0  0  0

+    5.5455   -0.6052   -0.0169 C   0  0  0

+    6.7011   -1.3933   -0.0518 N   0  0  0

+   -1.2556    0.3602    0.0000 H   0  0  0

+    0.1420   -1.2636    0.0000 H   0  0  0

+   -0.1427    1.2565    0.0000 H   0  0  0

+    1.2620   -0.3615    0.0000 H   0  0  0

+   -4.5825   -2.5858    0.0000 H   0  0  0

+   -2.2259    0.8764    0.0000 H   0  0  0

+   -6.5780   -1.2264    0.0000 H   0  0  0

+   -4.2205    2.2384    0.0000 H   0  0  0

+   -6.6239    2.4276    0.0000 H   0  0  0

+   -7.6348    0.9460    0.0000 H   0  0  0

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+    2.2270   -0.8762    0.0000 H   0  0  0

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+    4.2217   -2.2370    0.0000 H   0  0  0

+    6.6236   -2.4259    0.0000 H   0  0  0

+    7.6341   -0.9441    0.0000 H   0  0  0

+  1  2  1  0

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+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+86780-90-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 49                          1 V2000

+   -0.7092   -0.3709   -0.3601 C   0  0  0

+   -0.4667    0.7133    0.6580 C   0  0  0

+    0.3827   -1.3986   -0.2672 C   0  0  0

+   -2.0522   -0.9979   -0.1138 C   0  0  0

+   -0.2938    2.0214    0.2467 C   0  0  0

+   -0.4227    0.4003    2.0040 C   0  0  0

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+   -2.1658   -2.2108    0.4543 C   0  0  0

+   -3.2220   -0.2966   -0.4872 C   0  0  0

+   -0.0712    3.0161    1.1808 C   0  0  0

+   -0.3465    2.3574   -1.1939 N   0  3  0

+   -0.2002    1.3947    2.9378 C   0  0  0

+   -1.0543   -2.9200    0.8205 N   0  0  0

+    1.2991   -3.5924    0.3859 C   0  0  0

+    2.6294   -0.6221    0.0137 O   0  0  0

+    1.8860   -1.2743   -1.9778 O   0  0  0

+   -3.5339   -2.7967    0.6908 C   0  0  0

+   -3.8816    0.4489    0.4240 O   0  0  0

+   -3.6338   -0.3653   -1.6302 O   0  0  0

+   -0.0220    2.7024    2.5260 C   0  0  0

+    0.2975    1.7044   -1.9954 O   0  0  0

+   -1.0337    3.2868   -1.5777 O   0  5  0

+    3.7860   -0.4221   -0.8014 C   0  0  0

+   -5.0042    1.0242   -0.2476 C   0  0  0

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+    4.7401    0.3048    1.2260 O   0  0  0

+   -1.4197    0.2001    0.0000 H   0  0  0

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+   -0.0418    3.9271    0.0000 H   0  0  0

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+   -1.1947   -3.8206    0.0000 H   0  0  0

+    0.6953   -4.2752    0.0000 H   0  0  0

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+    1.9029   -2.9096    0.0000 H   0  0  0

+   -3.8927   -1.9588    0.0000 H   0  0  0

+   -4.3718   -3.1555    0.0000 H   0  0  0

+   -3.1751   -3.6346    0.0000 H   0  0  0

+    0.8895    2.7116    0.0000 H   0  0  0

+    3.5505   -1.3027    0.0000 H   0  0  0

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+   -4.5885    1.8354    0.0000 H   0  0  0

+   -5.8154    1.4399    0.0000 H   0  0  0

+   -5.4199    0.2130    0.0000 H   0  0  0

+    6.4473   -0.4784    0.0000 H   0  0  0

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+    6.0517    1.3012    0.0000 H   0  0  0

+  1  2  1  0

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+  9 14  1  0

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+ 25 44  1  0

+ 25 45  1  0

+ 27 46  1  0

+ 27 47  1  0

+ 27 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+82085-94-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 46                          1 V2000

+   -1.4762   -0.2914    0.5865 C   0  0  0

+   -2.4914    0.6482    1.0891 C   0  0  0

+   -0.1192    0.0395    0.6509 C   0  0  0

+   -1.8636   -1.5225    0.0473 C   0  0  0

+   -3.7432    0.9033    0.2899 C   0  0  1

+   -2.3204    1.2171    2.1461 O   0  0  0

+    0.8260   -0.8463    0.1779 C   0  0  0

+   -0.9066   -2.3973   -0.4214 C   0  0  0

+   -4.9678    0.7266    1.1900 C   0  0  0

+   -3.7157    2.3312   -0.2591 C   0  0  0

+    0.4345   -2.0600   -0.3594 C   0  0  0

+   -6.2388    0.9856    0.3786 C   0  0  0

+   -4.9867    2.5902   -1.0705 C   0  0  0

+    1.4739   -3.0221   -0.8740 C   0  0  0

+   -6.2112    2.4134   -0.1704 C   0  0  1

+    1.9115   -3.9537    0.2580 C   0  0  0

+   -7.4822    2.6725   -0.9818 C   0  0  0

+    2.9509   -4.9158   -0.2566 C   0  0  0

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+ 19 43  1  0

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+ 20 45  1  0

+ 22 46  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4337-51-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.5461    0.6434    0.0035 C   0  0  0

+   -1.0546   -0.6737    0.0016 C   0  0  0

+    0.8105    0.9007    0.0031 C   0  0  0

+   -2.0042    1.6504   -0.0009 S   0  0  0

+   -2.5118   -0.7253    0.0026 C   0  0  0

+   -0.1127   -1.7246   -0.0008 C   0  0  0

+    1.7005   -0.1539    0.0007 C   0  0  0

+   -3.1976    0.4291   -0.0050 N   0  0  0

+   -3.0958   -1.7952    0.0011 O   0  0  0

+    1.2216   -1.4577   -0.0013 C   0  0  0

+    3.1582    0.1031   -0.0004 N   0  3  0

+    3.9411   -0.8300   -0.0025 O   0  0  0

+    3.5749    1.2476    0.0009 O   0  5  0

+    1.1581    1.8795    0.0000 H   0  0  0

+   -0.4407   -2.7101    0.0000 H   0  0  0

+   -4.2289    0.5523    0.0000 H   0  0  0

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+  1  2  2  0

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+  5  8  1  0

+  7 10  1  0

+  3 14  1  0

+  6 15  1  0

+  8 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88321-09-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 54                          1 V2000

+   -2.9190    0.7665   -0.8838 C   0  0  2

+   -2.9645   -0.7596   -0.9838 C   0  0  2

+   -3.2576    0.0890   -2.0956 O   0  0  0

+   -1.4872    1.2318   -0.9516 C   0  0  0

+   -4.2517   -1.2641   -0.3840 C   0  0  0

+   -0.5996    0.8181   -0.0256 N   0  0  0

+   -1.1337    1.9785   -1.8395 O   0  0  0

+   -4.5348   -1.0150    0.9042 O   0  0  0

+   -5.0288   -1.8928   -1.0627 O   0  0  0

+    0.7923    1.2704   -0.0916 C   0  0  2

+   -5.7749   -1.5011    1.4821 C   0  0  0

+    1.6930    0.2103    0.4880 C   0  0  0

+    0.9465    2.5645    0.7099 C   0  0  0

+   -5.8505   -1.0838    2.9522 C   0  0  0

+    2.8096   -0.1588   -0.1703 N   0  0  0

+    1.4130   -0.3107    1.5468 O   0  0  0

+    2.3545    3.1269    0.5046 C   0  0  0

+    3.6852   -1.1894    0.3931 C   0  0  0

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+    6.7952   -3.6489    0.0000 H   0  0  0

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+ 23 50  1  0

+ 23 51  1  0

+ 24 52  1  0

+ 24 53  1  0

+ 24 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2107-76-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -1.2029   -2.7811    0.0013 C   0  0  0

+   -1.2185   -1.2742    0.0025 C   0  0  0

+   -0.0051   -0.5400    0.0015 C   0  0  0

+   -2.3952   -0.5951   -0.0013 C   0  0  0

+   -0.0479    0.8665    0.0022 C   0  0  0

+    1.2354   -1.2027   -0.0005 C   0  0  0

+   -2.3924    0.8140   -0.0005 C   0  0  0

+    1.1355    1.5875    0.0013 C   0  0  0

+   -1.2393    1.5046    0.0033 O   0  0  0

+    1.2848   -2.5588   -0.0016 O   0  0  0

+    2.4027   -0.4654   -0.0018 C   0  0  0

+   -3.4516    1.4156   -0.0039 O   0  0  0

+    2.3532    0.9251   -0.0003 C   0  0  0

+    3.5076    1.6393   -0.0012 O   0  0  0

+   -2.2421   -2.7919    0.0000 H   0  0  0

+   -1.1921   -3.8203    0.0000 H   0  0  0

+   -0.1637   -2.7703    0.0000 H   0  0  0

+   -3.2957   -1.1139    0.0000 H   0  0  0

+    1.1100    2.6265    0.0000 H   0  0  0

+    1.3226   -3.5974    0.0000 H   0  0  0

+    3.3217   -0.9508    0.0000 H   0  0  0

+    4.3914    2.1861    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  1  0

+  4  2  2  0

+  5  3  2  0

+  6  3  1  0

+  7  4  1  0

+  8  5  1  0

+  9  5  1  0

+ 10  6  1  0

+ 11  6  2  0

+ 12  7  2  0

+ 13  8  2  0

+ 14 13  1  0

+  7  9  1  0

+ 11 13  1  0

+  1 15  1  0

+  1 16  1  0

+  1 17  1  0

+  4 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 14 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3731-39-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+    0.7968    0.4955   -0.0013 C   0  0  0

+   -0.5459    0.7377   -0.0014 N   0  0  0

+    1.7022    1.5626   -0.0014 C   0  0  0

+    1.2721   -0.8203    0.0049 C   0  0  0

+   -1.3789   -0.2472   -0.0013 N   0  0  0

+    3.0557    1.3143   -0.0012 C   0  0  0

+    2.6276   -1.0605    0.0050 C   0  0  0

+   -2.7244   -0.0045   -0.0015 C   0  0  0

+    3.5247    0.0035   -0.0010 C   0  0  0

+   -3.6297   -1.0688   -0.0014 C   0  0  0

+   -3.2009    1.3094    0.0039 C   0  0  0

+    4.8951   -0.2437   -0.0008 N   0  0  0

+   -4.9857   -0.8163   -0.0016 C   0  0  0

+   -3.1258   -2.4891   -0.0005 C   0  0  0

+   -4.5593    1.5464    0.0037 C   0  0  0

+    5.3907   -1.6223   -0.0005 C   0  0  0

+    5.8411    0.8749   -0.0009 C   0  0  0

+   -5.4501    0.4871   -0.0020 C   0  0  0

+    1.3513    2.5456    0.0000 H   0  0  0

+    0.5999   -1.6188    0.0000 H   0  0  0

+    3.7316    2.1097    0.0000 H   0  0  0

+    2.9830   -2.0419    0.0000 H   0  0  0

+   -2.5302    2.1092    0.0000 H   0  0  0

+   -5.6632   -1.6104    0.0000 H   0  0  0

+   -4.1095   -2.8381    0.0000 H   0  0  0

+   -2.7768   -3.4728    0.0000 H   0  0  0

+   -2.1421   -2.1401    0.0000 H   0  0  0

+   -4.9167    2.5271    0.0000 H   0  0  0

+    4.4085   -1.9754    0.0000 H   0  0  0

+    5.7438   -2.6045    0.0000 H   0  0  0

+    6.3729   -1.2692    0.0000 H   0  0  0

+    6.6381    0.2009    0.0000 H   0  0  0

+    6.5151    1.6719    0.0000 H   0  0  0

+    5.0441    1.5489    0.0000 H   0  0  0

+   -6.4773    0.6724    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  8 10  2  0

+  8 11  1  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  1  0

+ 11 15  2  0

+ 12 16  1  0

+ 12 17  1  0

+ 13 18  2  0

+  7  9  2  0

+ 15 18  1  0

+  3 19  1  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+ 11 23  1  0

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+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 17 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5003-48-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 39                          1 V2000

+   -2.5610    0.8347    0.2397 C   0  0  0

+   -3.5253   -0.1554    0.4736 C   0  0  0

+   -1.1303    0.4811    0.1973 C   0  0  0

+   -2.9641    2.1579    0.0412 C   0  0  0

+   -4.8681    0.1885    0.5109 C   0  0  0

+   -3.1465   -1.4448    0.6622 O   0  0  0

+   -0.2066    1.4360   -0.0278 O   0  0  0

+   -0.7841   -0.6715    0.3654 O   0  0  0

+   -4.3032    2.4808    0.0765 C   0  0  0

+   -5.2523    1.5009    0.3183 C   0  0  0

+   -3.1104   -2.2932   -0.3784 C   0  0  0

+    1.0991    1.0939   -0.1906 C   0  0  0

+   -2.8093   -3.7522   -0.1510 C   0  0  0

+   -3.3193   -1.8866   -1.4969 O   0  0  0

+    2.0271    2.0564   -0.5604 C   0  0  0

+    1.5039   -0.2168    0.0188 C   0  0  0

+    3.3535    1.7096   -0.7255 C   0  0  0

+    2.8296   -0.5648   -0.1459 C   0  0  0

+    3.7583    0.3973   -0.5213 C   0  0  0

+    5.1034    0.0449   -0.6890 N   0  0  0

+    5.7728   -0.5559    0.3148 C   0  0  0

+    7.2438   -0.8495    0.1698 C   0  0  0

+    5.1913   -0.8603    1.3347 O   0  0  0

+   -2.2598    2.9051    0.0000 H   0  0  0

+   -5.5817   -0.5498    0.0000 H   0  0  0

+   -4.5893    3.4669    0.0000 H   0  0  0

+   -6.2491    1.7473    0.0000 H   0  0  0

+   -3.8149   -3.9597    0.0000 H   0  0  0

+   -2.6018   -4.7578    0.0000 H   0  0  0

+   -1.8037   -3.5447    0.0000 H   0  0  0

+    1.7493    3.0449    0.0000 H   0  0  0

+    0.7936   -0.9582    0.0000 H   0  0  0

+    4.0636    2.4513    0.0000 H   0  0  0

+    3.1066   -1.5535    0.0000 H   0  0  0

+    5.5901    0.9490    0.0000 H   0  0  0

+    7.0428   -1.8564    0.0000 H   0  0  0

+    8.2507   -1.0505    0.0000 H   0  0  0

+    7.4448    0.1574    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

+  7 12  1  0

+ 11 13  1  0

+ 11 14  2  0

+ 12 15  2  0

+ 12 16  1  0

+ 15 17  1  0

+ 16 18  2  0

+ 17 19  2  0

+ 19 20  1  0

+ 20 21  1  0

+ 21 22  1  0

+ 21 23  2  0

+  9 10  1  0

+ 18 19  1  0

+  4 24  1  0

+  5 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 13 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 20 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+107673-66-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+    1.2423    0.2357   -0.0033 C   0  0  0

+    0.1413    1.0789   -0.0032 C   0  0  0

+    2.5735    0.6606   -0.0018 C   0  0  0

+    1.1843   -1.2169    0.0013 C   0  0  0

+   -1.1807    0.4378   -0.0026 C   0  0  0

+    0.3815    2.4526   -0.0033 C   0  0  0

+    3.3878   -0.5555   -0.0002 C   0  0  0

+    2.7829    2.0386   -0.0028 C   0  0  0

+   -0.0552   -1.8157    0.0047 C   0  0  0

+    2.5861   -1.6502    0.0016 C   0  0  0

+   -1.2371   -1.0311   -0.0061 C   0  0  0

+   -2.3407    1.1882    0.0017 C   0  0  0

+    1.6936    2.8989   -0.0027 C   0  0  0

+    4.8679   -0.5867    0.0024 N   0  3  0

+   -2.4781   -1.6710   -0.0077 C   0  0  0

+   -3.5840    0.5471    0.0021 C   0  0  0

+    5.4546   -1.6541    0.0036 O   0  0  0

+    5.4990    0.4551    0.0034 O   0  5  0

+   -3.6513   -0.9164   -0.0034 C   0  0  0

+   -4.7852    1.2820    0.0086 C   0  0  0

+   -4.9182   -1.5361   -0.0047 C   0  0  0

+   -5.9744    0.6232    0.0085 C   0  0  0

+   -6.0397   -0.7690    0.0013 C   0  0  0

+   -0.4132    3.1330    0.0000 H   0  0  0

+    3.7561    2.4225    0.0000 H   0  0  0

+   -0.1263   -2.8595    0.0000 H   0  0  0

+    2.9147   -2.6435    0.0000 H   0  0  0

+   -2.2894    2.2331    0.0000 H   0  0  0

+    1.8709    3.9300    0.0000 H   0  0  0

+   -2.5280   -2.7160    0.0000 H   0  0  0

+   -4.7626    2.3280    0.0000 H   0  0  0

+   -4.9940   -2.5795    0.0000 H   0  0  0

+   -6.8631    1.1753    0.0000 H   0  0  0

+   -6.9762   -1.2353    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

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+  7 14  1  0

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+ 12 16  2  0

+ 14 17  2  0

+ 14 18  1  0

+ 15 19  2  0

+ 16 20  1  0

+ 19 21  1  0

+ 20 22  2  0

+ 21 23  2  0

+  7 10  2  0

+  8 13  1  0

+  9 11  2  0

+ 16 19  1  0

+ 22 23  1  0

+  6 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 15 30  1  0

+ 20 31  1  0

+ 21 32  1  0

+ 22 33  1  0

+ 23 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+185-70-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.6988    0.0000   -0.2164 C   0  0  0

+   -2.2016    0.0000   -0.4875 C   0  0  0

+   -1.6613    0.0000    0.8360 O   0  0  0

+    0.0778   -1.2924   -0.4785 C   0  0  0

+    0.0778    1.2924   -0.4785 C   0  0  0

+    1.3897   -1.2516    0.3117 C   0  0  0

+    1.3897    1.2516    0.3117 C   0  0  0

+    2.1786    0.0000   -0.0762 C   0  0  0

+   -2.7564    0.9610    0.0000 H   0  0  0

+   -2.7564   -0.9610    0.0000 H   0  0  0

+   -0.9563   -1.6948    0.0000 H   0  0  0

+    0.2994   -2.3797    0.0000 H   0  0  0

+    0.2994    2.3797    0.0000 H   0  0  0

+   -0.9563    1.6948    0.0000 H   0  0  0

+    1.2055   -2.3458    0.0000 H   0  0  0

+    2.4264   -1.6472    0.0000 H   0  0  0

+    2.4264    1.6472    0.0000 H   0  0  0

+    1.2055    2.3458    0.0000 H   0  0  0

+    3.0193   -0.7242    0.0000 H   0  0  0

+    3.0193    0.7242    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  4  6  1  0

+  5  7  1  0

+  6  8  1  0

+  2  3  1  0

+  7  8  1  0

+  2  9  1  0

+  2 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7083-63-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.8248   -0.2531   -0.0013 C   0  0  0

+   -0.6528   -0.1286   -0.0006 C   0  0  0

+    1.3971    1.0163   -0.0010 C   0  0  0

+    1.6528   -1.3778    0.0030 C   0  0  0

+   -1.0055    1.2171    0.0002 C   0  0  0

+   -1.6614   -1.1033   -0.0006 C   0  0  0

+    0.2715    2.0215    0.0000 C   0  0  0

+    2.7683    1.1604   -0.0009 C   0  0  0

+    3.0232   -1.2238    0.0021 C   0  0  0

+   -2.3338    1.5886    0.0010 C   0  0  0

+   -2.9932   -0.7167    0.0002 C   0  0  0

+   -1.3260   -2.4570   -0.0018 N   0  0  0

+    3.5824    0.0417   -0.0011 C   0  0  0

+   -3.3267    0.6241    0.0010 C   0  0  0

+    1.2355   -2.3323    0.0000 H   0  0  0

+    1.0347    2.7305    0.0000 H   0  0  0

+   -0.3634    2.8474    0.0000 H   0  0  0

+    3.1916    2.1122    0.0000 H   0  0  0

+    3.6397   -2.0635    0.0000 H   0  0  0

+   -2.5906    2.5982    0.0000 H   0  0  0

+   -3.7439   -1.4389    0.0000 H   0  0  0

+   -2.0764   -3.1795    0.0000 H   0  0  0

+   -0.3251   -2.7456    0.0000 H   0  0  0

+    4.6182    0.1524    0.0000 H   0  0  0

+   -4.3284    0.9100    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  6 12  1  0

+  8 13  2  0

+ 10 14  2  0

+  5  7  1  0

+  9 13  1  0

+ 11 14  1  0

+  4 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109-57-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    0.2815   -0.7578    0.1170 N   0  0  0

+   -1.0425   -0.5428   -0.0151 C   0  0  0

+    1.1986    0.3773    0.2462 C   0  0  0

+   -1.8862   -1.5871   -0.1340 N   0  0  0

+   -1.6525    1.0567   -0.0320 S   0  0  0

+    2.6111   -0.1308    0.3789 C   0  0  0

+    3.5158    0.2109   -0.5047 C   0  0  0

+    0.6567   -1.7392    0.0000 H   0  0  0

+    1.6620    1.3203    0.0000 H   0  0  0

+    0.3130    0.9426    0.0000 H   0  0  0

+   -2.9241   -1.4239    0.0000 H   0  0  0

+   -1.5086   -2.5676    0.0000 H   0  0  0

+    2.6194   -1.1815    0.0000 H   0  0  0

+    4.3288   -0.4547    0.0000 H   0  0  0

+    3.6858    1.2477    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  6  7  2  0

+  1  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+83-44-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 68 71                          1 V2000

+    1.3908   -1.1296   -0.2238 C   0  0  1

+    0.1834   -0.8580    0.6534 C   0  0  1

+    2.1948    0.1770   -0.3105 C   0  0  1

+    2.2680   -2.2168    0.3991 C   0  0  0

+   -0.6897    0.1857   -0.0945 C   0  0  1

+   -0.7983   -2.0241    0.8128 C   0  0  0

+    3.4220   -0.0467   -1.1953 C   0  0  2

+    1.3518    1.3194   -0.8664 C   0  0  0

+    3.5030   -2.4389   -0.4766 C   0  0  0

+   -2.0160    0.1352    0.6565 C   0  0  2

+    0.0564    1.5048   -0.0580 C   0  0  2

+   -0.8968   -0.2540   -1.5453 C   0  0  0

+   -2.1234   -1.3118    1.1995 C   0  0  0

+    4.3004   -1.1370   -0.5769 C   0  0  2

+    4.2214    1.2541   -1.2968 C   0  0  0

+    2.9727   -0.4834   -2.5911 C   0  0  0

+   -3.1646    0.4005   -0.3187 C   0  0  1

+    0.3817    1.8307    1.2948 O   0  0  0

+    4.7420   -0.7010    0.8218 C   0  0  0

+    4.6630    1.6903    0.1017 C   0  0  0

+   -4.4943    0.0496    0.3519 C   0  0  0

+   -3.1672    1.8786   -0.7138 C   0  0  0

+    5.5393    0.6009    0.7227 C   0  0  1

+   -5.6430    0.3148   -0.6233 C   0  0  0

+    5.9509    1.0080    2.0292 O   0  0  0

+   -6.9527   -0.0308    0.0372 C   0  0  0

+   -8.1045    0.1233   -0.6346 O   0  0  0

+   -6.9659   -0.4466    1.1716 O   0  0  0

+    0.8541   -1.9922    0.0000 H   0  0  0

+    0.7124    0.0093    0.0000 H   0  0  0

+    2.7324    1.0390    0.0000 H   0  0  0

+    1.3297   -2.6061    0.0000 H   0  0  0

+    2.3772   -3.2268    0.0000 H   0  0  0

+   -1.3397   -2.8837    0.0000 H   0  0  0

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+   -4.1831    1.8768    0.0000 H   0  0  0

+    6.3355   -0.0301    0.0000 H   0  0  0

+   -5.0788    1.1596    0.0000 H   0  0  0

+   -6.2332    1.1416    0.0000 H   0  0  0

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+   -9.1114    0.2580    0.0000 H   0  0  0

+  1  2  1  0

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+ 23 64  1  0

+ 24 65  1  0

+ 24 66  1  0

+ 25 67  1  0

+ 27 68  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+19077-98-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+    0.0837   -1.0157    0.0621 C   0  0  0

+   -1.4909   -1.7294   -0.2784 S   0  0  0

+    0.8305   -1.4709    1.1334 C   0  0  0

+    0.5724   -0.0057   -0.7457 C   0  0  0

+   -2.6215   -0.8580    0.5611 N   0  0  0

+   -1.7442   -1.4684   -1.6521 O   0  0  0

+   -1.4699   -3.0162    0.3240 O   0  0  0

+    2.0649   -0.9136    1.4029 C   0  0  0

+    1.8065    0.5560   -0.4815 C   0  0  0

+   -2.7743    0.5015    0.3150 C   0  0  0

+    2.5562    0.1051    0.5967 C   0  0  0

+   -3.7258    1.2276    1.0237 C   0  0  0

+   -2.0090    1.0950   -0.5882 N   0  0  0

+    3.8066    0.6720    0.8671 N   0  0  0

+   -3.8673    2.5799    0.7688 C   0  0  0

+   -2.1219    2.3829   -0.8518 C   0  0  0

+    4.7460    0.7237   -0.0979 C   0  0  0

+   -3.0494    3.1626   -0.1899 C   0  0  0

+    6.0421    1.4513    0.1504 C   0  0  0

+    4.5481    0.1847   -1.1663 O   0  0  0

+    0.7745   -2.3779    0.0000 H   0  0  0

+   -0.0626    0.6444    0.0000 H   0  0  0

+   -3.4133   -1.3040    0.0000 H   0  0  0

+    2.6993   -1.5643    0.0000 H   0  0  0

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+   -3.0131    4.0706    0.0000 H   0  0  0

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+    6.8345    1.8962    0.0000 H   0  0  0

+    5.5972    2.2437    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+ 16 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+183249-37-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+   -0.2432   -0.3151   -0.0021 C   0  0  0

+   -1.3934    0.5008   -0.0010 C   0  0  0

+    1.1011    0.2634   -0.0008 C   0  0  0

+   -0.3790   -1.7195    0.0017 C   0  0  0

+   -2.6469   -0.1022   -0.0018 C   0  0  0

+   -1.5638    1.9634    0.0008 C   0  0  0

+    2.2152   -0.6070   -0.0013 C   0  0  0

+    1.3030    1.6459    0.0003 C   0  0  0

+   -1.6610   -2.2896    0.0058 C   0  0  0

+    0.7754   -2.5381    0.0018 C   0  0  0

+   -2.7731   -1.4800   -0.0029 C   0  0  0

+   -3.6578    1.0199   -0.0004 C   0  0  0

+   -2.8449    2.2934    0.0012 C   0  0  0

+    2.0144   -2.0066   -0.0034 C   0  0  0

+    3.5075   -0.0632   -0.0001 C   0  0  0

+    2.5745    2.1437    0.0010 C   0  0  0

+    3.6722    1.2908    0.0014 C   0  0  0

+   -0.7711    2.6549    0.0000 H   0  0  0

+    0.4794    2.3002    0.0000 H   0  0  0

+   -1.7717   -3.3357    0.0000 H   0  0  0

+    0.6643   -3.5841    0.0000 H   0  0  0

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+   -3.2305    3.2721    0.0000 H   0  0  0

+    2.8492   -2.6466    0.0000 H   0  0  0

+    4.3470   -0.6971    0.0000 H   0  0  0

+    2.7251    3.1848    0.0000 H   0  0  0

+    4.6433    1.6952    0.0000 H   0  0  0

+  1  2  1  0

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+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+158366-45-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.7278   -0.5285   -0.0706 C   0  0  0

+   -0.6436   -0.4525    0.0496 N   0  0  0

+    1.6224    0.5628   -0.1529 C   0  0  0

+    1.0678   -1.8703   -0.0897 C   0  0  0

+   -1.3936    0.7292    0.1110 N   0  3  0

+   -1.1435   -1.7042    0.0978 C   0  0  0

+    1.6533    1.4200   -1.3920 C   0  0  0

+    2.3661    0.8096    0.7749 O   0  0  0

+   -0.1215   -2.5927    0.0209 C   0  0  0

+   -2.4525    0.8101   -0.4854 O   0  0  0

+   -0.9867    1.6757    0.7607 O   0  5  0

+    2.0078   -2.2549    0.0000 H   0  0  0

+   -2.1306   -1.9433    0.0000 H   0  0  0

+    2.6683    1.3834    0.0000 H   0  0  0

+    1.6899    2.4350    0.0000 H   0  0  0

+    0.6383    1.4566    0.0000 H   0  0  0

+   -0.2076   -3.6047    0.0000 H   0  0  0

+  1  2  1  0

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+  4 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55028-70-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 60 60                          1 V2000

+    2.7090    0.3943   -0.2867 C   0  0  2

+    2.6535   -0.8893    0.5607 C   0  0  2

+    4.0859    0.4387   -0.9258 C   0  0  0

+    2.5285    1.6128    0.6209 C   0  0  0

+    4.0311   -1.5672    0.3993 C   0  0  1

+    1.5796   -1.7998    0.0233 C   0  0  0

+    4.9676   -0.4031   -0.0096 C   0  0  0

+    4.4109    1.0136   -1.9368 O   0  0  0

+    2.5830    2.8696   -0.2088 C   0  0  0

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+    0.5774   -2.1539    0.7891 C   0  0  0

+    1.5559    3.6824   -0.2346 C   0  0  0

+   -0.4965   -3.0645    0.2517 C   0  0  2

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+   -0.5517   -4.3405    1.0941 C   0  0  0

+   -0.2001   -3.4017   -1.1049 O   0  0  0

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+   -2.2542    3.3470   -0.4141 C   0  0  0

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+   -4.6376    3.6993    0.1255 O   0  0  0

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+   -6.7339   -2.7752   -0.6456 C   0  0  0

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+   -1.4383    4.6672    0.0000 H   0  0  0

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+   -1.7132    2.5243    0.0000 H   0  0  0

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+   -5.5980    3.4822    0.0000 H   0  0  0

+   -6.2748   -1.9042    0.0000 H   0  0  0

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+ 23 56  1  0

+ 24 57  1  0

+ 26 58  1  0

+ 26 59  1  0

+ 26 60  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+98-83-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.2752   -0.0178    0.0189 C   0  0  0

+    0.4403   -1.1681   -0.3167 C   0  0  0

+    0.4103    1.1559    0.3336 C   0  0  0

+   -1.7530   -0.0413    0.0349 C   0  0  0

+    1.8194   -1.1380   -0.3353 C   0  0  0

+    1.7900    1.1727    0.3112 C   0  0  0

+   -2.5311    0.8816   -0.8673 C   0  0  0

+   -2.3940   -0.8742    0.8429 C   0  0  0

+    2.4932    0.0292   -0.0222 C   0  0  0

+   -0.0435   -2.0615    0.0000 H   0  0  0

+   -0.1009    2.0340    0.0000 H   0  0  0

+    2.3370   -2.0123    0.0000 H   0  0  0

+    2.2803    2.0625    0.0000 H   0  0  0

+   -1.7543    1.5365    0.0000 H   0  0  0

+   -3.1860    1.6584    0.0000 H   0  0  0

+   -3.3079    0.2267    0.0000 H   0  0  0

+   -3.4011   -0.7401    0.0000 H   0  0  0

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+  1  2  1  0

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+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+623-30-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.8175   -0.3449   -0.0021 C   0  0  0

+   -1.9522   -1.1340   -0.0007 C   0  0  0

+   -1.2136    0.9455   -0.0009 O   0  0  0

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+  1  2  2  0

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+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4485-12-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 55                          1 V2000

+    1.2206   -0.3546   -0.2155 C   0  0  0

+   -0.0346    0.1503    0.4989 C   0  0  0

+    2.4617    0.0745    0.5697 C   0  0  0

+   -1.2757   -0.2788   -0.2863 C   0  0  0

+    3.7169   -0.4303   -0.1447 C   0  0  0

+   -2.5309    0.2261    0.4281 C   0  0  0

+    4.9580   -0.0012    0.6406 C   0  0  0

+   -3.7720   -0.2030   -0.3571 C   0  0  0

+    6.2132   -0.5061   -0.0738 C   0  0  0

+   -5.0272    0.3019    0.3573 C   0  0  0

+    7.4543   -0.0770    0.7114 C   0  0  0

+   -6.2683   -0.1272   -0.4279 C   0  0  0

+    8.6907   -0.5743    0.0077 C   0  0  0

+   -7.5235    0.3777    0.2864 C   0  0  0

+    9.7968   -0.3374    0.4737 O   0  0  0

+    8.5883   -1.2150   -1.0296 O   0  0  0

+   -8.7646   -0.0514   -0.4988 C   0  0  0

+  -10.0198    0.4535    0.2156 C   0  0  0

+  -11.2609    0.0244   -0.5696 C   0  0  0

+  -12.5162    0.5292    0.1448 C   0  0  0

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+    0.6109   -1.1280    0.0000 H   0  0  0

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+   -6.8780   -0.9006    0.0000 H   0  0  0

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+   -6.9138    1.1511    0.0000 H   0  0  0

+   -8.0942    1.1804    0.0000 H   0  0  0

+   -9.3743   -0.8248    0.0000 H   0  0  0

+   -8.1939   -0.8541    0.0000 H   0  0  0

+   -9.4101    1.2269    0.0000 H   0  0  0

+  -10.5905    1.2562    0.0000 H   0  0  0

+  -11.8706   -0.7491    0.0000 H   0  0  0

+  -10.6902   -0.7783    0.0000 H   0  0  0

+  -12.1487    1.4430    0.0000 H   0  0  0

+  -13.4300    0.8967    0.0000 H   0  0  0

+  -12.8837   -0.3846    0.0000 H   0  0  0

+    8.4329   -2.1875    0.0000 H   0  0  0

+  1  2  1  0

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+ 19 53  1  0

+ 20 54  1  0

+ 20 55  1  0

+ 20 56  1  0

+ 16 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+133561-39-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    1.3352   -0.6377   -0.0715 C   0  0  0

+   -0.1431   -0.5212   -0.0808 C   0  0  0

+    2.1265    0.5063   -0.1702 C   0  0  0

+    1.9360   -1.8905    0.0419 C   0  0  0

+   -0.8257   -0.1383    1.0797 C   0  0  0

+   -0.8585   -0.7865   -1.2460 C   0  0  0

+    3.5004    0.3956   -0.1608 C   0  0  0

+    1.4915    1.8384   -0.2855 N   0  3  0

+    3.3107   -1.9965    0.0508 C   0  0  0

+   -2.2090   -0.0322    1.0608 C   0  0  0

+   -0.1181    0.1349    2.2508 N   0  0  0

+   -2.2344   -0.6767   -1.2498 C   0  0  0

+    4.0974   -0.8554   -0.0530 C   0  0  0

+    2.1823    2.8407   -0.3283 O   0  0  0

+    0.2782    1.9323   -0.3375 O   0  5  0

+   -2.9078   -0.3036   -0.0997 C   0  0  0

+    5.4893   -0.9651   -0.0441 N   0  0  0

+   -4.3836   -0.1889   -0.1146 N   0  3  0

+   -5.0026   -0.4275   -1.1361 O   0  0  0

+   -4.9788    0.1441    0.8945 O   0  5  0

+    1.3519   -2.7438    0.0000 H   0  0  0

+   -0.7165   -1.8108    0.0000 H   0  0  0

+    4.0868    1.2473    0.0000 H   0  0  0

+    3.7559   -2.9298    0.0000 H   0  0  0

+   -2.3604    0.9907    0.0000 H   0  0  0

+    0.6868   -0.5143    0.0000 H   0  0  0

+    0.0417    1.1566    0.0000 H   0  0  0

+   -2.5329   -1.6668    0.0000 H   0  0  0

+    5.9344   -1.8985    0.0000 H   0  0  0

+    6.0751   -0.1129    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  2  0

+  2  5  2  0

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+ 11 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+475-75-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 34                          1 V2000

+   -0.3331    0.3199    0.0227 C   0  0  0

+   -0.2102   -1.0833    0.0087 C   0  0  0

+    0.8713    1.1682    0.0181 C   0  0  0

+   -1.6035    0.8938    0.0466 C   0  0  0

+    1.0509   -1.7154   -0.0126 C   0  0  0

+   -1.3780   -1.8887    0.0166 C   0  0  0

+    2.1497    0.5752   -0.0031 C   0  0  0

+    0.7589    2.5581    0.0351 C   0  0  0

+   -2.7500    0.0815    0.0588 C   0  0  0

+   -1.9974    2.1973    0.0612 O   0  0  0

+    2.2757   -0.8907   -0.0204 C   0  0  0

+    1.1274   -3.0374   -0.0249 N   0  0  0

+   -2.6442   -1.2803    0.0368 C   0  0  0

+   -1.2194   -3.2830    0.0033 C   0  0  0

+    3.2881    1.3849   -0.0075 C   0  0  0

+    1.8949    3.3394    0.0307 C   0  0  0

+   -3.8500    0.8911    0.0815 O   0  0  0

+   -3.3815    2.1874   -0.3331 C   0  0  0

+    3.3736   -1.4159   -0.0402 O   0  0  0

+    0.0577   -3.8078   -0.0176 C   0  0  0

+    3.1531    2.7559    0.0094 C   0  0  0

+   -0.1853    3.0070    0.0000 H   0  0  0

+   -3.5070   -1.8708    0.0000 H   0  0  0

+   -2.0536   -3.9133    0.0000 H   0  0  0

+    4.2397    0.9517    0.0000 H   0  0  0

+    1.8071    4.3812    0.0000 H   0  0  0

+   -3.2659    3.2265    0.0000 H   0  0  0

+   -4.3998    2.4246    0.0000 H   0  0  0

+    0.1799   -4.8461    0.0000 H   0  0  0

+    4.0056    3.3611    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+ 16 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+ 20 29  1  0

+ 21 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+42583-46-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 41                          1 V2000

+   -1.2693    0.2215    0.2888 C   0  0  0

+   -2.3988    1.2204    0.4586 C   0  0  1

+    0.0853    0.3916    0.0884 C   0  0  0

+   -1.8319   -1.0486    0.3529 C   0  0  0

+   -2.9277    1.5912   -0.9432 C   0  0  0

+   -3.5283    0.3176    1.0341 C   0  0  2

+    0.9166   -0.7538    0.0088 C   0  0  0

+    0.6035    1.6356   -0.0622 O   0  0  0

+   -3.1790   -0.9799    0.5304 O   0  0  0

+   -1.0133   -2.1757    0.2319 C   0  0  0

+   -4.4300    1.2674   -0.8993 C   0  0  0

+   -3.4812    0.4154   -1.5408 O   0  0  0

+   -4.7334    0.7650    0.4038 O   0  0  0

+    2.3043   -0.5510   -0.1033 C   0  0  0

+    0.3479   -2.0376    0.0584 C   0  0  0

+    1.9080    1.8753    0.2418 C   0  0  0

+    2.8270    0.7454   -0.0051 C   0  0  0

+    3.4162   -1.5252   -0.3272 C   0  0  0

+    1.1339   -3.1359   -0.0641 O   0  0  0

+    2.2898    2.9425    0.6844 O   0  0  0

+    4.2637    0.7428   -0.1637 C   0  0  0

+    4.7091   -0.6897   -0.3730 C   0  0  0

+    0.2724   -4.2724    0.0263 C   0  0  0

+    4.9865    1.7174   -0.1342 O   0  0  0

+   -1.7536    2.0385    0.0000 H   0  0  0

+   -2.7211    2.6124    0.0000 H   0  0  0

+   -4.2983   -0.3842    0.0000 H   0  0  0

+   -1.4389   -3.1267    0.0000 H   0  0  0

+   -5.0353    2.1154    0.0000 H   0  0  0

+    2.6602   -2.2420    0.0000 H   0  0  0

+    4.0601   -2.3442    0.0000 H   0  0  0

+    5.1929   -1.6124    0.0000 H   0  0  0

+    5.6718   -0.2915    0.0000 H   0  0  0

+   -0.5579   -3.6430    0.0000 H   0  0  0

+   -0.3570   -5.1027    0.0000 H   0  0  0

+    1.1027   -4.9018    0.0000 H   0  0  0

+  1  2  1  0

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+  6  9  1  0

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+ 21 22  1  0

+  2 25  1  0

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+ 10 28  1  0

+ 11 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 22 32  1  0

+ 22 33  1  0

+ 23 34  1  0

+ 23 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+143-27-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 51                          1 V2000

+   -0.0934   -0.4141   -0.0045 C   0  0  0

+   -1.3430    0.4687    0.0051 C   0  0  0

+    1.1555    0.4697    0.0051 C   0  0  0

+   -2.5919   -0.4151   -0.0045 C   0  0  0

+    2.4051   -0.4131   -0.0045 C   0  0  0

+   -3.8414    0.4678    0.0051 C   0  0  0

+    3.6539    0.4707    0.0051 C   0  0  0

+   -5.0903   -0.4160   -0.0045 C   0  0  0

+    4.9035   -0.4121   -0.0045 C   0  0  0

+   -6.3399    0.4668    0.0051 C   0  0  0

+    6.1524    0.4717    0.0051 C   0  0  0

+   -7.5888   -0.4170   -0.0045 C   0  0  0

+    7.4020   -0.4111   -0.0045 C   0  0  0

+   -8.8384    0.4658    0.0051 C   0  0  0

+    8.6509    0.4727    0.0052 C   0  0  0

+  -10.0872   -0.4180   -0.0046 C   0  0  0

+    9.8506   -0.3749   -0.0041 N   0  0  0

+   -0.8572   -1.2704    0.0000 H   0  0  0

+    0.6711   -1.2698    0.0000 H   0  0  0

+   -0.5792    1.3250    0.0000 H   0  0  0

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+    5.6680   -1.2678    0.0000 H   0  0  0

+   -5.5761    1.3231    0.0000 H   0  0  0

+   -7.1044    1.3225    0.0000 H   0  0  0

+    6.9162    1.3280    0.0000 H   0  0  0

+    5.3879    1.3274    0.0000 H   0  0  0

+   -8.3526   -1.2733    0.0000 H   0  0  0

+   -6.8243   -1.2727    0.0000 H   0  0  0

+    6.6382   -1.2674    0.0000 H   0  0  0

+    8.1665   -1.2668    0.0000 H   0  0  0

+   -8.0746    1.3221    0.0000 H   0  0  0

+   -9.6029    1.3215    0.0000 H   0  0  0

+    9.4147    1.3290    0.0000 H   0  0  0

+    7.8864    1.3284    0.0000 H   0  0  0

+  -10.7501    0.5186    0.0000 H   0  0  0

+  -11.0238   -1.0809    0.0000 H   0  0  0

+   -9.4243   -1.3546    0.0000 H   0  0  0

+    9.7458   -1.5176    0.0000 H   0  0  0

+   10.8926    0.1057    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 48  1  0

+ 16 49  1  0

+ 16 50  1  0

+ 17 51  1  0

+ 17 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+122-34-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+    1.1498   -0.7552   -0.0034 C   0  0  0

+    0.0001   -1.4209   -0.0025 N   0  0  0

+    1.1465    0.5757   -0.0026 N   0  0  0

+    2.3462   -1.4429    0.0005 N   0  0  0

+   -1.1499   -0.7551   -0.0007 C   0  0  0

+    0.0001    1.2357   -0.0008 C   0  0  0

+    3.6136   -0.7081   -0.0005 C   0  0  0

+   -1.1466    0.5756    0.0001 N   0  0  0

+   -2.3463   -1.4428   -0.0002 N   0  0  0

+    0.0001    2.9717    0.0009 Cl  0  0  0

+    4.7783   -1.7001    0.0045 C   0  0  0

+   -3.6136   -0.7080    0.0017 C   0  0  0

+   -4.7784   -1.7001    0.0019 C   0  0  0

+    2.3481   -2.4779    0.0000 H   0  0  0

+    4.3695   -0.0011    0.0000 H   0  0  0

+    2.9966    0.1228    0.0000 H   0  0  0

+   -2.3482   -2.4778    0.0000 H   0  0  0

+    4.1072   -2.4880    0.0000 H   0  0  0

+    5.5662   -2.3712    0.0000 H   0  0  0

+    5.4494   -0.9122    0.0000 H   0  0  0

+   -2.9966    0.1229    0.0000 H   0  0  0

+   -4.3695   -0.0010    0.0000 H   0  0  0

+   -5.4495   -0.9122    0.0000 H   0  0  0

+   -5.5663   -2.3712    0.0000 H   0  0  0

+   -4.1073   -2.4880    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  6 10  1  0

+  7 11  1  0

+  9 12  1  0

+ 12 13  1  0

+  6  8  1  0

+  4 14  1  0

+  7 15  1  0

+  7 16  1  0

+  9 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+152-18-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+   -0.0051   -0.0763   -0.1069 P   0  0  0

+   -1.3336   -0.2073   -1.0069 O   0  0  0

+   -0.0998   -1.0898    1.1405 O   0  0  0

+    1.2850   -0.4413   -0.9983 O   0  0  0

+    0.1490    1.6709    0.5226 S   0  0  0

+   -2.3872    0.4322   -0.2836 C   0  0  0

+   -0.2286   -2.4045    0.5956 C   0  0  0

+    2.4289    0.0243   -0.2793 C   0  0  0

+   -1.8731    1.2791    0.0000 H   0  0  0

+   -3.2341    0.9463    0.0000 H   0  0  0

+   -2.9013   -0.4147    0.0000 H   0  0  0

+   -1.2146   -2.3079    0.0000 H   0  0  0

+   -0.3252   -3.3905    0.0000 H   0  0  0

+    0.7574   -2.5011    0.0000 H   0  0  0

+    2.8024   -0.8933    0.0000 H   0  0  0

+    3.3465    0.3978    0.0000 H   0  0  0

+    2.0554    0.9419    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  1  0

+  6 10  1  0

+  6 11  1  0

+  7 12  1  0

+  7 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+608-93-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    0.0002   -0.9411   -0.0019 C   0  0  0

+   -1.1987   -0.2487   -0.0010 C   0  0  0

+    1.1986   -0.2488   -0.0014 C   0  0  0

+    0.0002   -2.6771    0.0036 Cl  0  0  0

+   -1.1982    1.1356    0.0004 C   0  0  0

+   -2.7023   -1.1163   -0.0023 Cl  0  0  0

+    1.1980    1.1359    0.0000 C   0  0  0

+    2.7023   -1.1162   -0.0019 Cl  0  0  0

+    0.0001    1.8271    0.0009 C   0  0  0

+   -2.7014    2.0040    0.0009 Cl  0  0  0

+    2.7011    2.0044    0.0007 Cl  0  0  0

+    0.0001    2.8656    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  7 11  1  0

+  7  9  2  0

+  9 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2646-17-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+    2.1150   -0.4473   -0.0538 C   0  0  0

+    0.9835    0.4397   -0.3227 C   0  0  0

+    3.3993    0.1189    0.1331 C   0  0  0

+    1.9518   -1.8347    0.0272 C   0  0  0

+   -0.2650   -0.0636   -0.5076 N   0  0  0

+    1.2151    1.8166   -0.3849 C   0  0  0

+    3.5603    1.5141    0.0574 C   0  0  0

+    4.4907   -0.7275    0.3918 C   0  0  0

+    3.0325   -2.6270    0.2802 C   0  0  0

+   -1.2648    0.4398    0.1335 N   0  0  0

+    2.4989    2.3251   -0.1937 C   0  0  0

+    0.1845    2.6632   -0.6331 O   0  0  0

+    4.2979   -2.0741    0.4586 C   0  0  0

+   -2.5020   -0.1307    0.0269 C   0  0  0

+   -3.6102    0.4787    0.6225 C   0  0  0

+   -2.6666   -1.3232   -0.6831 C   0  0  0

+   -4.8554   -0.1029    0.5106 C   0  0  0

+   -3.4443    1.7677    1.3853 C   0  0  0

+   -3.9183   -1.8931   -0.7864 C   0  0  0

+   -5.0096   -1.2871   -0.1893 C   0  0  0

+    1.0156   -2.2422    0.0000 H   0  0  0

+    4.5000    1.9133    0.0000 H   0  0  0

+    5.4372   -0.3445    0.0000 H   0  0  0

+    2.9201   -3.6418    0.0000 H   0  0  0

+    2.6390    3.3365    0.0000 H   0  0  0

+   -0.6045    3.3113    0.0000 H   0  0  0

+    5.1104   -2.6924    0.0000 H   0  0  0

+   -1.8479   -1.9332    0.0000 H   0  0  0

+   -5.6794    0.5000    0.0000 H   0  0  0

+   -2.4316    1.6374    0.0000 H   0  0  0

+   -3.3140    2.7804    0.0000 H   0  0  0

+   -4.4570    1.8980    0.0000 H   0  0  0

+   -3.9590   -2.9133    0.0000 H   0  0  0

+   -5.9212   -1.7470    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  8 13  2  0

+ 10 14  1  0

+ 14 15  1  0

+ 14 16  2  0

+ 15 17  2  0

+ 15 18  1  0

+ 16 19  1  0

+ 17 20  1  0

+  7 11  1  0

+  9 13  1  0

+ 19 20  2  0

+  4 21  1  0

+  7 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+619-89-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -2.3021   -0.0107    0.0037 C   0  0  0

+   -1.8047   -1.3026    0.0032 C   0  0  0

+   -1.4389    1.0708    0.0032 C   0  0  0

+   -3.7650    0.2149   -0.0013 N   0  3  0

+   -0.4435   -1.5210    0.0021 C   0  0  0

+   -0.0747    0.8689    0.0021 C   0  0  0

+   -4.2061    1.3502   -0.0009 O   0  0  0

+   -4.5276   -0.7348   -0.0060 O   0  5  0

+    0.4356   -0.4330    0.0016 C   0  0  0

+    1.8902   -0.6574    0.0005 C   0  0  0

+    2.7350    0.3945    0.0000 C   0  0  0

+    4.1802    0.1716   -0.0012 C   0  0  0

+    5.0250    1.2235   -0.0017 O   0  0  0

+    4.6207   -0.9620   -0.0017 O   0  0  0

+   -2.4571   -2.1074    0.0000 H   0  0  0

+   -1.8185    2.0348    0.0000 H   0  0  0

+   -0.0727   -2.4884    0.0000 H   0  0  0

+    0.5704    1.6796    0.0000 H   0  0  0

+    2.2654   -1.6231    0.0000 H   0  0  0

+    2.3598    1.3602    0.0000 H   0  0  0

+    5.6738    2.0313    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  2  0

+ 11 12  1  0

+ 12 13  1  0

+ 12 14  2  0

+  6  9  2  0

+  2 15  1  0

+  3 16  1  0

+  5 17  1  0

+  6 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 13 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+627-05-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+   -0.1241   -0.5059   -0.5881 C   0  0  0

+   -1.4002   -0.0143   -0.0626 N   0  3  0

+    1.0280    0.1343    0.1889 C   0  0  0

+   -1.6521    1.1770   -0.0912 O   0  0  0

+   -2.2091   -0.7969    0.4028 O   0  5  0

+    2.3607   -0.3791   -0.3599 C   0  0  0

+    3.5128    0.2611    0.4171 C   0  0  0

+   -0.6820   -1.3219    0.0000 H   0  0  0

+    0.5418   -1.2365    0.0000 H   0  0  0

+    1.5859    0.9503    0.0000 H   0  0  0

+    0.3621    0.8649    0.0000 H   0  0  0

+    1.8028   -1.1951    0.0000 H   0  0  0

+    3.0266   -1.1097    0.0000 H   0  0  0

+    3.9929   -0.6030    0.0000 H   0  0  0

+    4.3769    0.7412    0.0000 H   0  0  0

+    3.0326    1.1252    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  2  0

+  2  5  1  0

+  3  6  1  0

+  6  7  1  0

+  1  8  1  0

+  1  9  1  0

+  3 10  1  0

+  3 11  1  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+14953-62-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+    0.4052   -0.8891    0.0847 C   0  0  0

+   -1.0044   -0.4410    0.0801 C   0  0  0

+    1.5096   -0.1039   -0.0380 C   0  0  0

+    0.8581   -2.1820    0.2199 N   0  0  0

+   -1.9477   -1.1040   -0.7055 C   0  0  0

+   -1.3976    0.6431    0.8661 C   0  0  0

+    2.5858   -0.8970    0.0164 N   0  0  0

+    1.5188    1.3673   -0.2026 N   0  3  0

+    2.2071   -2.1373    0.1700 C   0  0  0

+   -3.2611   -0.6809   -0.7053 C   0  0  0

+   -2.7137    1.0561    0.8573 C   0  0  0

+    2.4987    2.0109    0.1275 O   0  0  0

+    0.5464    1.9342   -0.6682 O   0  5  0

+   -3.6433    0.3980    0.0716 C   0  0  0

+    0.2917   -3.0093    0.0000 H   0  0  0

+   -1.7974   -2.0953    0.0000 H   0  0  0

+   -0.7043    1.3675    0.0000 H   0  0  0

+    2.8169   -2.9332    0.0000 H   0  0  0

+   -3.9598   -1.4000    0.0000 H   0  0  0

+   -2.8695    2.0466    0.0000 H   0  0  0

+   -4.5990    0.7011    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+  8 13  1  0

+ 10 14  2  0

+  7  9  2  0

+ 11 14  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 14 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-61-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.5099   -0.2743    0.0023 C   0  0  0

+    0.4334   -1.2937    0.0012 C   0  0  0

+   -0.0952    1.0517    0.0015 C   0  0  0

+   -1.8724   -0.5815   -0.0017 N   0  0  0

+    1.7801   -0.9864   -0.0006 C   0  0  0

+    1.2526    1.3519   -0.0003 C   0  0  0

+   -2.8661    0.4950   -0.0006 C   0  0  0

+    2.1893    0.3343   -0.0014 C   0  0  0

+    0.1263   -2.2868    0.0000 H   0  0  0

+   -0.7987    1.8169    0.0000 H   0  0  0

+   -2.1814   -1.5740    0.0000 H   0  0  0

+    2.4866   -1.7489    0.0000 H   0  0  0

+    1.5636    2.3438    0.0000 H   0  0  0

+   -2.1023    1.2001    0.0000 H   0  0  0

+   -3.5712    1.2588    0.0000 H   0  0  0

+   -3.6299   -0.2101    0.0000 H   0  0  0

+    3.2033    0.5630    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  6  8  1  0

+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3778-73-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+    1.3952    0.7377   -0.3671 N   0  0  0

+   -0.1699    0.5629    0.2163 P   0  0  1

+    1.9196    2.0007    0.1626 C   0  0  0

+    2.1934   -0.3374    0.2370 C   0  0  0

+   -0.8024    1.7408   -0.6726 O   0  0  0

+   -0.8241   -0.9400   -0.1657 N   0  0  0

+   -0.2594    0.8492    1.6655 O   0  0  0

+    1.1313    3.1709   -0.4294 C   0  0  0

+    3.3232   -0.7313   -0.7167 C   0  0  0

+   -0.3564    2.9804   -0.1291 C   0  0  0

+   -2.1813   -0.9646    0.3958 C   0  0  0

+    4.3029   -2.0508    0.0248 Cl  0  0  0

+   -3.1954   -1.1747   -0.7305 C   0  0  0

+   -4.8612   -1.2050   -0.0413 Cl  0  0  0

+    2.7696    1.4336    0.0000 H   0  0  0

+    2.6406    2.7249    0.0000 H   0  0  0

+    1.2215   -0.6530    0.0000 H   0  0  0

+    2.1824   -1.3592    0.0000 H   0  0  0

+   -0.2563   -1.7896    0.0000 H   0  0  0

+    2.0568    3.6040    0.0000 H   0  0  0

+    0.8464    4.1523    0.0000 H   0  0  0

+    4.2951   -0.4157    0.0000 H   0  0  0

+    3.3342    0.2905    0.0000 H   0  0  0

+   -0.3255    4.0018    0.0000 H   0  0  0

+   -1.3603    3.1712    0.0000 H   0  0  0

+   -1.7429   -0.0416    0.0000 H   0  0  0

+   -2.8125   -0.1610    0.0000 H   0  0  0

+   -3.6338   -2.0978    0.0000 H   0  0  0

+   -2.5642   -1.9783    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+  9 12  1  0

+ 11 13  1  0

+ 13 14  1  0

+  8 10  1  0

+  3 15  1  0

+  3 16  1  0

+  4 17  1  0

+  4 18  1  0

+  6 19  1  0

+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 13 28  1  0

+ 13 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+28361-96-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    2.2491   -0.4161   -0.3321 C   0  0  1

+    0.9284    0.2756    0.0116 C   0  0  0

+    3.3995    0.4785    0.0521 C   0  0  0

+    2.3455   -1.6821    0.4067 N   0  0  0

+   -0.4563   -0.8012   -0.4508 S   0  0  0

+    3.8895    1.3595   -0.8341 O   0  0  0

+    3.8807    0.4026    1.1578 O   0  0  0

+   -1.8503    0.2434    0.0555 C   0  0  0

+   -3.1648   -0.4789   -0.2466 C   0  0  0

+   -4.5504    0.5593    0.2566 Cl  0  0  0

+    3.2715   -0.8689    0.0000 H   0  0  0

+    1.5826    1.1824    0.0000 H   0  0  0

+    0.1236    1.0519    0.0000 H   0  0  0

+    1.4224   -2.3131    0.0000 H   0  0  0

+    3.3535   -2.1660    0.0000 H   0  0  0

+    4.4330    2.3367    0.0000 H   0  0  0

+   -1.0601    1.0345    0.0000 H   0  0  0

+   -2.5218    1.1375    0.0000 H   0  0  0

+   -3.9550   -1.2700    0.0000 H   0  0  0

+   -2.4933   -1.3729    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  5  8  1  0

+  8  9  1  0

+  9 10  1  0

+  1 11  1  0

+  2 12  1  0

+  2 13  1  0

+  4 14  1  0

+  4 15  1  0

+  6 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+9003-01-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    0.3783   -0.0130   -0.0013 C   0  0  0

+   -0.8975    0.7162    0.0010 C   0  0  0

+    1.5427    0.6661    0.0001 O   0  0  0

+    0.3836   -1.2283    0.0005 O   0  0  0

+   -2.0471    0.0457   -0.0004 C   0  0  0

+   -0.9019    1.7207    0.0000 H   0  0  0

+    2.4105    1.1722    0.0000 H   0  0  0

+   -2.9193    0.5441    0.0000 H   0  0  0

+   -2.0427   -0.9588    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  5  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106636-49-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.4353    0.3946    0.0340 C   0  0  0

+   -1.2247   -0.6988   -0.0514 C   0  0  0

+    1.0481    0.4023    0.0327 C   0  0  0

+   -1.2382    1.4832    0.1150 N   0  0  0

+   -2.5497   -0.2643   -0.0160 N   0  0  0

+   -0.7654   -2.1063   -0.1627 N   0  3  0

+    1.7417    1.3912   -0.6631 C   0  0  0

+    1.7529   -0.5757    0.7319 C   0  0  0

+   -2.4845    1.0891    0.0818 C   0  0  0

+   -3.8646   -0.9004   -0.0649 C   0  0  0

+   -0.5780   -2.6008   -1.2599 O   0  0  0

+   -0.5760   -2.7664    0.8432 O   0  5  0

+    3.1214    1.3943   -0.6607 C   0  0  0

+    3.1330   -0.5638    0.7280 C   0  0  0

+   -4.1595    1.6835    0.1229 S   0  0  0

+   -5.0432    0.0827    0.0137 C   0  0  0

+    3.8170    0.4173    0.0312 C   0  0  0

+    5.5530    0.4264    0.0298 Cl  0  0  0

+    1.2675    2.3005    0.0000 H   0  0  0

+    1.2895   -1.4905    0.0000 H   0  0  0

+   -4.6261   -1.5873    0.0000 H   0  0  0

+   -3.2921   -1.7512    0.0000 H   0  0  0

+    3.5903    2.3063    0.0000 H   0  0  0

+    3.6114   -1.4709    0.0000 H   0  0  0

+   -5.9077    0.6344    0.0000 H   0  0  0

+   -5.6487   -0.7450    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  6 12  1  0

+  7 13  2  0

+  8 14  1  0

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+  5  9  1  0

+ 14 17  2  0

+ 15 16  1  0

+  7 19  1  0

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+ 10 21  1  0

+ 10 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98046-72-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    0.0063   -0.7178   -0.0004 C   0  0  0

+   -1.3733   -0.7913   -0.0004 N   0  0  0

+    0.3253    0.6538    0.0004 C   0  0  0

+    0.9657   -1.6298    0.0039 N   0  0  0

+   -1.8514    0.4954    0.0003 C   0  0  0

+   -2.2351   -1.8499   -0.0013 C   0  0  0

+   -0.8315    1.3412    0.0007 N   0  0  0

+    1.6735    1.0373    0.0001 C   0  0  0

+    2.2384   -1.2957    0.0027 C   0  0  0

+   -3.2460    0.7170    0.0001 C   0  0  0

+   -3.5699   -1.6517   -0.0016 C   0  0  0

+    2.6363    0.0401   -0.0008 C   0  0  0

+    2.0652    2.4925    0.0004 C   0  0  0

+   -4.0917   -0.3473   -0.0009 C   0  0  0

+   -3.7921    2.1215    0.0003 C   0  0  0

+    3.9954    0.3715   -0.0012 N   0  0  0

+    4.9737   -0.6522   -0.0021 O   0  0  0

+   -1.8591   -2.8191    0.0000 H   0  0  0

+    2.9614   -2.0428    0.0000 H   0  0  0

+   -4.2145   -2.4673    0.0000 H   0  0  0

+    3.0691    2.2223    0.0000 H   0  0  0

+    2.3354    3.4964    0.0000 H   0  0  0

+    1.0613    2.7627    0.0000 H   0  0  0

+   -5.1203   -0.1966    0.0000 H   0  0  0

+   -2.8232    2.4982    0.0000 H   0  0  0

+   -4.1688    3.0904    0.0000 H   0  0  0

+   -4.7610    1.7448    0.0000 H   0  0  0

+    4.2871    1.3693    0.0000 H   0  0  0

+    5.6920   -1.4038    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+  8 13  1  0

+ 10 14  2  0

+ 10 15  1  0

+ 12 16  1  0

+ 16 17  1  0

+  5  7  2  0

+  9 12  1  0

+ 11 14  1  0

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+ 14 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+124-30-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 57                          1 V2000

+   -0.0948   -0.4664   -0.0051 C   0  0  0

+   -1.3437    0.4174    0.0046 C   0  0  0

+    1.1547    0.4165    0.0045 C   0  0  0

+   -2.5933   -0.4655   -0.0051 C   0  0  0

+    2.4037   -0.4672   -0.0051 C   0  0  0

+   -3.8422    0.4182    0.0046 C   0  0  0

+    3.6532    0.4157    0.0045 C   0  0  0

+   -5.0917   -0.4647   -0.0051 C   0  0  0

+    4.9021   -0.4680   -0.0051 C   0  0  0

+   -6.3407    0.4190    0.0046 C   0  0  0

+    6.1516    0.4149    0.0045 C   0  0  0

+   -7.5902   -0.4639   -0.0051 C   0  0  0

+    7.4006   -0.4688   -0.0051 C   0  0  0

+   -8.8391    0.4198    0.0046 C   0  0  0

+    8.6501    0.4141    0.0045 C   0  0  0

+  -10.0886   -0.4631   -0.0051 C   0  0  0

+    9.8990   -0.4696   -0.0051 C   0  0  0

+  -11.3376    0.4206    0.0046 C   0  0  0

+   11.0987    0.3781    0.0041 N   0  0  0

+   -0.8593   -1.3221    0.0000 H   0  0  0

+    0.6691   -1.3227    0.0000 H   0  0  0

+   -0.5792    1.2731    0.0000 H   0  0  0

+   -2.1075    1.2737    0.0000 H   0  0  0

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+   -3.3577   -1.3213    0.0000 H   0  0  0

+   -1.8295   -1.3218    0.0000 H   0  0  0

+    1.6393   -1.3230    0.0000 H   0  0  0

+    3.1676   -1.3235    0.0000 H   0  0  0

+   -3.0778    1.2740    0.0000 H   0  0  0

+   -4.6061    1.2745    0.0000 H   0  0  0

+    4.4176    1.2715    0.0000 H   0  0  0

+    2.8893    1.2720    0.0000 H   0  0  0

+   -5.8561   -1.3205    0.0000 H   0  0  0

+   -4.3278   -1.3210    0.0000 H   0  0  0

+    4.1377   -1.3238    0.0000 H   0  0  0

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+   -8.3546   -1.3197    0.0000 H   0  0  0

+   -6.8263   -1.3202    0.0000 H   0  0  0

+    6.6362   -1.3246    0.0000 H   0  0  0

+    8.1645   -1.3251    0.0000 H   0  0  0

+   -8.0747    1.2756    0.0000 H   0  0  0

+   -9.6030    1.2761    0.0000 H   0  0  0

+    9.4145    1.2699    0.0000 H   0  0  0

+    7.8862    1.2704    0.0000 H   0  0  0

+  -10.8530   -1.3189    0.0000 H   0  0  0

+   -9.3247   -1.3194    0.0000 H   0  0  0

+    9.1346   -1.3254    0.0000 H   0  0  0

+   10.6629   -1.3259    0.0000 H   0  0  0

+  -10.6748    1.3573    0.0000 H   0  0  0

+  -12.2743    1.0834    0.0000 H   0  0  0

+  -12.0004   -0.5161    0.0000 H   0  0  0

+   12.1407   -0.1024    0.0000 H   0  0  0

+   10.9938    1.5208    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  8 10  1  0

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+  1 20  1  0

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+  2 22  1  0

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+  3 25  1  0

+  4 26  1  0

+  4 27  1  0

+  5 28  1  0

+  5 29  1  0

+  6 30  1  0

+  6 31  1  0

+  7 32  1  0

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+  8 35  1  0

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+ 17 53  1  0

+ 18 54  1  0

+ 18 55  1  0

+ 18 56  1  0

+ 19 57  1  0

+ 19 58  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+71382-45-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+    0.8748    2.1773   -0.2372 C   0  0  0

+   -0.1286    1.0506   -0.1435 C   0  0  0

+    2.3672    1.8167   -0.2347 C   0  0  0

+    1.6723    2.2182    0.9957 N   0  0  0

+    0.3155   -0.2778   -0.0585 C   0  0  0

+   -1.4549    1.3483   -0.1429 C   0  0  0

+    2.7462    0.3582   -0.1408 C   0  0  0

+    1.7602   -0.6179   -0.0572 C   0  0  0

+   -0.6043   -1.3120    0.0276 C   0  0  0

+   -2.4095    0.3204   -0.0561 C   0  0  0

+   -1.9029    2.7842   -0.2352 C   0  0  0

+    4.0801    0.0013   -0.1372 C   0  0  0

+    2.1342   -1.9622    0.0297 C   0  0  0

+   -1.9769   -1.0271    0.0293 C   0  0  0

+   -3.7856    0.6032   -0.0522 C   0  0  0

+    4.4424   -1.3305   -0.0517 C   0  0  0

+    3.4683   -2.3092    0.0333 C   0  0  0

+   -2.9345   -2.0536    0.1161 C   0  0  0

+   -4.6835   -0.4163    0.0341 C   0  0  0

+   -4.2589   -1.7412    0.1156 C   0  0  0

+    0.4229    3.1195    0.0000 H   0  0  0

+    3.1987    2.4496    0.0000 H   0  0  0

+    1.9170    3.2341    0.0000 H   0  0  0

+   -0.2760   -2.3041    0.0000 H   0  0  0

+   -0.9053    3.0954    0.0000 H   0  0  0

+   -2.2141    3.7818    0.0000 H   0  0  0

+   -2.9005    2.4730    0.0000 H   0  0  0

+    4.8175    0.7418    0.0000 H   0  0  0

+    1.4015   -2.7073    0.0000 H   0  0  0

+   -4.1173    1.5941    0.0000 H   0  0  0

+    5.4526   -1.5978    0.0000 H   0  0  0

+    3.7437   -3.3173    0.0000 H   0  0  0

+   -2.6314   -3.0537    0.0000 H   0  0  0

+   -5.7064   -0.2026    0.0000 H   0  0  0

+   -4.9683   -2.5085    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  5  8  1  0

+  5  9  2  0

+  6 10  1  0

+  6 11  1  0

+  7 12  1  0

+  8 13  1  0

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+  3  4  1  0

+  7  8  2  0

+ 10 14  2  0

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+  1 21  1  0

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+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+471-34-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  5                          1 V2000

+   -3.9061    0.0000   -0.0307 C   0  0  0

+   -4.6798   -0.9895    0.4219 O   0  0  0

+   -2.7835   -0.2816   -0.6967 O   0  0  0

+   -4.2577    1.2712    0.1778 O   0  0  0

+    5.8495    0.0000    0.0479 Ca  0  2  0

+   -1.8698   -0.5108    0.0000 H   0  0  0

+   -4.5088    2.1792    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  3  6  1  0

+  4  7  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+10353-99-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+    1.0234    0.0883   -0.0015 C   0  0  0

+   -0.1518   -0.4423   -0.0185 C   0  0  0

+    1.3189    1.5185    0.0640 C   0  0  0

+    2.2929   -0.6351   -0.0508 C   0  0  0

+   -1.3081    0.4660    0.0323 C   0  0  0

+   -0.2338   -1.9097   -0.0877 C   0  0  0

+    0.2858    2.3304    0.1090 C   0  0  0

+    2.7840    1.6081    0.0586 C   0  0  0

+    3.3284    0.4041   -0.0056 C   0  0  0

+    2.2198   -1.9460   -0.1188 C   0  0  0

+   -1.0805    1.7687    0.0922 C   0  0  0

+   -2.5735   -0.0185    0.0187 N   0  3  0

+    0.8950   -2.5999   -0.1285 C   0  0  0

+   -3.4074    0.4772   -0.7178 O   0  0  0

+   -2.8769   -0.9496    0.7429 O   0  5  0

+   -1.1337   -2.3818    0.0000 H   0  0  0

+    0.4256    3.3370    0.0000 H   0  0  0

+    3.3087    2.4784    0.0000 H   0  0  0

+    4.3283    0.2227    0.0000 H   0  0  0

+    3.0676   -2.5063    0.0000 H   0  0  0

+   -1.8727    2.4052    0.0000 H   0  0  0

+    0.8491   -3.6151    0.0000 H   0  0  0

+  1  2  2  0

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+  8  9  2  0

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+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+32066-79-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+   -7.1385   -0.0919   -0.1038 S   0  0  0

+   -7.9337   -1.2220    0.5341 O   0  0  0

+   -5.9681   -0.6963   -0.6368 O   0  0  0

+   -8.0799    0.6722   -0.8449 O   0  0  0

+   -6.6597    0.8176    1.0186 O   0  0  0

+    5.8217    0.9147    0.0426 C   0  0  0

+    5.0923   -0.1219    0.6278 C   0  0  0

+    7.0424    0.6381   -0.5767 C   0  0  0

+    5.3446    2.1827    0.0704 N   0  3  0

+    5.5812   -1.4115    0.5908 C   0  0  0

+    7.5194   -0.6557   -0.6064 C   0  0  0

+    4.9808    3.1498    0.0917 N   0  0  0

+    6.7913   -1.6785   -0.0243 C   0  0  0

+    7.3191   -3.0896   -0.0603 C   0  0  0

+   -8.4808   -1.9994    0.0000 H   0  0  0

+    4.1491   -0.0030    0.0000 H   0  0  0

+    7.6694    1.3527    0.0000 H   0  0  0

+    4.9595   -2.1307    0.0000 H   0  0  0

+    8.4617   -0.7815    0.0000 H   0  0  0

+    6.4287   -3.4226    0.0000 H   0  0  0

+    7.6521   -3.9800    0.0000 H   0  0  0

+    8.2095   -2.7566    0.0000 H   0  0  0

+   -6.2169    1.6588    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  2  0

+  1  5  1  0

+  6  7  2  0

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+  2 15  1  0

+  7 16  1  0

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+ 10 18  1  0

+ 11 19  1  0

+ 14 20  1  0

+ 14 21  1  0

+ 14 22  1  0

+  5 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+35231-44-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.8705    0.2060    0.0013 C   0  0  0

+   -1.6454   -0.9686    0.0009 C   0  0  0

+    0.5895    0.0928    0.0010 C   0  0  0

+   -1.4962    1.4581   -0.0037 C   0  0  0

+   -3.0288   -0.8719    0.0012 C   0  0  0

+   -1.0380   -2.1746   -0.0002 O   0  0  0

+    1.1368   -1.1506    0.0003 C   0  0  0

+    1.4612    1.3221    0.0009 C   0  0  0

+   -2.8586    1.5352   -0.0091 C   0  0  0

+   -3.6313    0.3754    0.0019 C   0  0  0

+    0.2997   -2.2852   -0.0009 C   0  0  0

+    3.3522    0.7845    0.0005 Br  0  0  0

+   -4.9856    0.4687    0.0021 O   0  0  0

+    0.8034   -3.3942   -0.0019 O   0  0  0

+   -5.3036    1.8619    0.0028 C   0  0  0

+   -0.9231    2.3291    0.0000 H   0  0  0

+   -3.6135   -1.7352    0.0000 H   0  0  0

+    2.1731   -1.2656    0.0000 H   0  0  0

+    1.8579    2.2864    0.0000 H   0  0  0

+    0.5480    1.8252    0.0000 H   0  0  0

+   -3.3245    2.4679    0.0000 H   0  0  0

+   -4.2871    2.0939    0.0000 H   0  0  0

+   -5.5356    2.8784    0.0000 H   0  0  0

+   -6.3201    1.6299    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

+  8 12  1  0

+ 10 13  1  0

+ 11 14  2  0

+ 13 15  1  0

+  7 11  1  0

+  9 10  1  0

+  4 16  1  0

+  5 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 15 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+119-90-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+    0.7147   -0.1980    0.2341 C   0  0  0

+   -0.7147    0.1982    0.2339 C   0  0  0

+    1.6904    0.7095   -0.1760 C   0  0  0

+    1.0843   -1.4760    0.6497 C   0  0  0

+   -1.6903   -0.7094   -0.1762 C   0  0  0

+   -1.0844    1.4764    0.6491 C   0  0  0

+    3.0220    0.3371   -0.1747 C   0  0  0

+    2.4139   -1.8447    0.6499 C   0  0  0

+   -3.0220   -0.3371   -0.1748 C   0  0  0

+   -2.4141    1.8449    0.6494 C   0  0  0

+    3.3863   -0.9442    0.2364 C   0  0  0

+    3.9759    1.2203   -0.5747 O   0  0  0

+   -3.3864    0.9441    0.2364 C   0  0  0

+   -3.9758   -1.2204   -0.5747 O   0  0  0

+    4.7335   -1.3212    0.2373 N   0  0  0

+    3.2984    2.4272   -0.9301 C   0  0  0

+   -4.7337    1.3208    0.2378 N   0  0  0

+   -3.2981   -2.4273   -0.9302 C   0  0  0

+    1.4545    1.6806    0.0000 H   0  0  0

+    0.3815   -2.1865    0.0000 H   0  0  0

+   -1.4543   -1.6805    0.0000 H   0  0  0

+   -0.3817    2.1870    0.0000 H   0  0  0

+    2.6498   -2.8158    0.0000 H   0  0  0

+   -2.6501    2.8160    0.0000 H   0  0  0

+    4.9815   -2.2893    0.0000 H   0  0  0

+    5.4479   -0.6224    0.0000 H   0  0  0

+    4.1699    2.9164    0.0000 H   0  0  0

+    2.8092    3.2987    0.0000 H   0  0  0

+    2.4269    1.9380    0.0000 H   0  0  0

+   -4.9819    2.2889    0.0000 H   0  0  0

+   -5.4480    0.6218    0.0000 H   0  0  0

+   -4.1695   -2.9166    0.0000 H   0  0  0

+   -2.8088   -3.2987    0.0000 H   0  0  0

+   -2.4267   -1.9380    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  2  0

+  7 12  1  0

+  9 13  2  0

+  9 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 13 17  1  0

+ 14 18  1  0

+  8 11  1  0

+ 10 13  1  0

+  3 19  1  0

+  4 20  1  0

+  5 21  1  0

+  6 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-30-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 49                          1 V2000

+   -0.0183   -0.0153    0.0893 P   0  0  0

+    0.0652   -1.5521   -0.3836 O   0  0  0

+    1.2761    0.7809   -0.4424 O   0  0  0

+   -1.3493    0.6603   -0.5142 O   0  0  0

+   -0.0615    0.0443    1.5674 O   0  0  0

+    1.2818   -2.0169    0.0046 C   0  0  0

+    1.1266    2.0755   -0.0570 C   0  0  0

+   -2.4002   -0.0799   -0.0730 C   0  0  0

+    2.2793   -2.2234   -0.9369 C   0  0  0

+    1.5300   -2.2804    1.3440 C   0  0  0

+    0.7989    3.0455   -0.9928 C   0  0  0

+    1.2961    2.4283    1.2742 C   0  0  0

+   -3.0692   -0.9256   -0.9455 C   0  0  0

+   -2.8022    0.0049    1.2523 C   0  0  0

+    3.5153   -2.6961   -0.5398 C   0  0  0

+    2.0149   -1.9328   -2.3918 C   0  0  0

+    2.7673   -2.7529    1.7360 C   0  0  0

+    0.6475    4.3610   -0.5985 C   0  0  0

+    0.6085    2.6648   -2.4385 C   0  0  0

+    1.1437    3.7448    1.6633 C   0  0  0

+   -4.1374   -1.6770   -0.4945 C   0  0  0

+   -2.6317   -1.0243   -2.3842 C   0  0  0

+   -3.8706   -0.7484    1.6982 C   0  0  0

+    3.7583   -2.9633    0.7947 C   0  0  0

+    0.8225    4.7109    0.7274 C   0  0  0

+   -4.5395   -1.5865    0.8250 C   0  0  0

+    1.0926   -2.9336    0.0000 H   0  0  0

+    2.0713    2.2982    0.0000 H   0  0  0

+   -2.9608    0.7748    0.0000 H   0  0  0

+    3.9585   -2.0469    0.0000 H   0  0  0

+    2.5963   -1.4038    0.0000 H   0  0  0

+    1.4859   -1.3514    0.0000 H   0  0  0

+    1.4335   -2.4618    0.0000 H   0  0  0

+    2.5448   -3.5068    0.0000 H   0  0  0

+   -0.1266    4.4975    0.0000 H   0  0  0

+   -0.0945    3.0164    0.0000 H   0  0  0

+    0.2569    1.9618    0.0000 H   0  0  0

+    1.3115    2.3132    0.0000 H   0  0  0

+    1.9111    3.9149    0.0000 H   0  0  0

+   -3.9845   -2.4480    0.0000 H   0  0  0

+   -2.8047   -1.7911    0.0000 H   0  0  0

+   -1.8649   -1.1973    0.0000 H   0  0  0

+   -2.4587   -0.2575    0.0000 H   0  0  0

+   -4.4097   -0.1763    0.0000 H   0  0  0

+    4.4401   -3.3546    0.0000 H   0  0  0

+    0.8786    5.4950    0.0000 H   0  0  0

+   -5.2811   -1.8471    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  2  0

+  6 10  1  0

+  7 11  2  0

+  7 12  1  0

+  8 13  2  0

+  8 14  1  0

+  9 15  1  0

+  9 16  1  0

+ 10 17  2  0

+ 11 18  1  0

+ 11 19  1  0

+ 12 20  2  0

+ 13 21  1  0

+ 13 22  1  0

+ 14 23  2  0

+ 15 24  2  0

+ 18 25  2  0

+ 21 26  2  0

+ 17 24  1  0

+ 20 25  1  0

+ 23 26  1  0

+ 10 27  1  0

+ 12 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 19 38  1  0

+ 20 39  1  0

+ 21 40  1  0

+ 22 41  1  0

+ 22 42  1  0

+ 22 43  1  0

+ 23 44  1  0

+ 24 45  1  0

+ 25 46  1  0

+ 26 47  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102791-34-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 30                          1 V2000

+   -0.2194   -0.7342    0.0149 C   0  0  0

+   -1.5461   -0.1306    0.0228 C   0  0  0

+    0.9159    0.0865    0.0967 C   0  0  0

+   -0.1138   -2.1379   -0.0698 C   0  0  0

+   -1.6486    1.2773    0.0168 C   0  0  0

+   -2.6892   -0.9496    0.0301 C   0  0  0

+    2.1613   -0.5046    0.0119 C   0  0  0

+    0.7616    1.4210    0.2926 O   0  0  0

+    1.1655   -2.7024   -0.1421 C   0  0  0

+   -1.2940   -2.9176   -0.0726 C   0  0  0

+   -0.3901    2.0395   -0.0750 C   0  0  0

+   -2.9055    1.8558    0.0800 C   0  0  0

+   -2.5229   -2.3538   -0.0227 C   0  0  0

+   -3.9441   -0.3306    0.0881 C   0  0  0

+    2.2732   -1.8840   -0.1114 C   0  0  0

+    3.3805    0.3339    0.0531 N   0  3  0

+   -0.3834    3.1896   -0.4692 O   0  0  0

+   -4.0332    1.0459    0.1192 C   0  0  0

+    4.4797   -0.1855   -0.0216 O   0  0  0

+    3.2845    1.5432    0.1615 O   0  5  0

+    1.2802   -3.7374    0.0000 H   0  0  0

+   -1.2141   -3.9558    0.0000 H   0  0  0

+   -3.0050    2.8923    0.0000 H   0  0  0

+   -3.3647   -2.9667    0.0000 H   0  0  0

+   -4.8102   -0.9087    0.0000 H   0  0  0

+    3.2211   -2.3150    0.0000 H   0  0  0

+   -4.9746    1.4910    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  1  0

+  7 16  1  0

+ 11 17  2  0

+ 12 18  2  0

+ 16 19  2  0

+ 16 20  1  0

+  8 11  1  0

+  9 15  2  0

+ 10 13  2  0

+ 14 18  1  0

+  9 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 18 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107-12-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    0.7806   -0.6589    0.0000 C   0  0  0

+   -0.5995   -0.1468    0.0000 C   0  0  0

+    1.7605    0.5161    0.0000 C   0  0  0

+   -1.6645    0.2484    0.0000 N   0  0  0

+    0.2820   -1.6439    0.0000 H   0  0  0

+    1.7030   -1.2656    0.0000 H   0  0  0

+    2.6084   -0.1910    0.0000 H   0  0  0

+    2.4676    1.3640    0.0000 H   0  0  0

+    0.9126    1.2232    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  3  0

+  1  5  1  0

+  1  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16219-75-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+    0.4490   -1.0415    0.4544 C   0  0  2

+   -0.7920   -0.1926    0.1336 C   0  0  0

+    1.2882   -0.0205    1.3057 C   0  0  0

+    1.2533   -1.0203   -0.8505 C   0  0  0

+   -0.2462    1.2161   -0.0681 C   0  0  0

+   -2.0375   -0.5904    0.0519 C   0  0  0

+    1.2907    1.0601    0.1628 C   0  0  2

+    1.7417    0.1924   -1.0187 C   0  0  0

+   -3.1248    0.4000   -0.2766 C   0  0  0

+    0.1701   -1.9871    0.0000 H   0  0  0

+    1.8349   -0.8410    0.0000 H   0  0  0

+    2.2322    0.2640    0.0000 H   0  0  0

+    1.8158   -1.8300    0.0000 H   0  0  0

+   -0.0594    2.1842    0.0000 H   0  0  0

+   -1.1937    1.4887    0.0000 H   0  0  0

+   -2.2477   -1.5537    0.0000 H   0  0  0

+    1.8444    1.8759    0.0000 H   0  0  0

+    2.7265    0.2399    0.0000 H   0  0  0

+   -2.4609    1.1289    0.0000 H   0  0  0

+   -3.8537    1.0639    0.0000 H   0  0  0

+   -3.7887   -0.3289    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  6  9  1  0

+  5  7  1  0

+  7  8  1  0

+  1 10  1  0

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+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+79-29-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    0.6853    0.0000   -0.3399 C   0  0  0

+   -0.6853    0.0000    0.3399 C   0  0  0

+    1.4627    1.2492    0.0796 C   0  0  0

+    1.4627   -1.2493    0.0796 C   0  0  0

+   -1.4627    1.2493   -0.0796 C   0  0  0

+   -1.4627   -1.2492   -0.0796 C   0  0  0

+    0.1494    0.9647    0.0000 H   0  0  0

+   -0.1494   -0.9647    0.0000 H   0  0  0

+    2.3996    0.6661    0.0000 H   0  0  0

+    2.0458    2.1861    0.0000 H   0  0  0

+    0.5258    1.8322    0.0000 H   0  0  0

+    0.5258   -1.8323    0.0000 H   0  0  0

+    2.0457   -2.1862    0.0000 H   0  0  0

+    2.3996   -0.6663    0.0000 H   0  0  0

+   -0.5258    1.8323    0.0000 H   0  0  0

+   -2.0457    2.1862    0.0000 H   0  0  0

+   -2.3996    0.6663    0.0000 H   0  0  0

+   -2.3996   -0.6661    0.0000 H   0  0  0

+   -2.0458   -2.1861    0.0000 H   0  0  0

+   -0.5258   -1.8322    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  1  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  6 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+625-45-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.4248   -0.6647    0.0000 C   0  0  0

+   -0.9358   -0.0168    0.0000 C   0  0  0

+    1.4341    0.3470    0.0000 O   0  0  0

+   -2.0415   -0.7778    0.0000 O   0  0  0

+   -1.0314    1.1877    0.0000 O   0  0  0

+    2.6943   -0.3268    0.0000 C   0  0  0

+   -0.1424   -1.5741    0.0000 H   0  0  0

+    1.2642   -1.3310    0.0000 H   0  0  0

+   -2.9244   -1.3854    0.0000 H   0  0  0

+    2.1890   -1.2719    0.0000 H   0  0  0

+    3.6394   -0.8321    0.0000 H   0  0  0

+    3.1996    0.6183    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  1  7  1  0

+  1  8  1  0

+  4  9  1  0

+  6 10  1  0

+  6 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13177-27-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+   -1.0770   -0.0439    0.0020 C   0  0  0

+   -0.5173   -1.2096    0.0017 C   0  0  0

+   -0.0757    1.0216    0.0011 C   0  0  0

+   -2.5103    0.2233   -0.0024 C   0  0  0

+    0.9392   -1.0010    0.0003 C   0  0  0

+   -1.4278   -2.3704    0.0028 C   0  0  0

+    1.2060    0.3000    0.0003 C   0  0  0

+   -0.5157    2.2552    0.0008 C   0  0  0

+   -2.9071    1.6417   -0.0015 C   0  0  0

+   -3.3206   -0.8078   -0.0065 C   0  0  0

+    2.0557   -1.9647   -0.0017 C   0  0  0

+   -2.7330   -2.1657    0.0039 C   0  0  0

+    2.6015    0.7653    0.0000 C   0  0  0

+   -1.9561    2.5584    0.0012 C   0  0  0

+    3.3006   -1.5445   -0.0026 C   0  0  0

+    3.5916   -0.1005   -0.0006 C   0  0  0

+    2.8684    2.0937    0.0009 N   0  0  0

+   -1.0267   -3.3893    0.0000 H   0  0  0

+    0.2046    3.0800    0.0000 H   0  0  0

+   -3.9638    1.9290    0.0000 H   0  0  0

+   -4.4066   -0.6671    0.0000 H   0  0  0

+    1.8454   -3.0394    0.0000 H   0  0  0

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+   -2.2585    3.6109    0.0000 H   0  0  0

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+    3.9060    2.4437    0.0000 H   0  0  0

+    2.0465    2.8173    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  1  0

+ 11 15  2  0

+ 13 16  2  0

+ 13 17  1  0

+  5  7  2  0

+  9 14  2  0

+ 10 12  1  0

+ 15 16  1  0

+  6 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+53340-16-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 50 52                          1 V2000

+   -4.0071    1.8065   -0.0637 C   0  0  0

+   -3.7322    3.2474   -0.1825 C   0  0  0

+   -2.9665    0.9295    0.4797 C   0  0  0

+   -5.1688    1.3019   -0.4316 N   0  0  0

+   -2.4749    3.7360    0.2313 C   0  0  0

+   -4.6847    4.1272   -0.6916 C   0  0  0

+   -3.2136   -0.3920    0.5906 O   0  0  0

+   -1.7472    1.4563    0.8730 C   0  0  0

+   -5.4038   -0.0076   -0.3173 C   0  0  0

+   -1.4764    2.8076    0.7658 C   0  0  0

+   -2.2001    5.1032    0.1241 C   0  0  0

+   -4.3920    5.4713   -0.7878 C   0  0  0

+   -4.4123   -0.8770    0.1994 C   0  0  0

+   -6.6518   -0.5348   -0.7147 C   0  0  0

+   -0.2507    3.2877    1.1681 N   0  0  0

+   -3.1560    5.9550   -0.3824 C   0  0  0

+   -4.6799   -2.2319    0.3078 C   0  0  0

+   -6.8944   -1.8662   -0.5997 C   0  0  0

+   -5.9120   -2.7282   -0.0946 C   0  0  0

+   -6.1768   -4.0847    0.0151 N   0  3  0

+   -5.7721   -4.8151    1.2189 C   0  0  0

+   -6.8613   -4.7877   -1.0727 C   0  0  0

+   -7.0146   -5.1962    2.0261 C   0  0  0

+   -5.8486   -5.1558   -2.1589 C   0  0  0

+   13.0357   -0.7939   -0.0635 Cl  0  0  0

+   12.2918    0.2832    0.3182 O   0  0  0

+   13.9791   -1.0541    0.8859 O   0  0  0

+   12.2233   -1.8796   -0.2066 O   0  0  0

+   13.7637   -0.4744   -1.4750 O   0  0  0

+   -5.6348    3.8278    0.0000 H   0  0  0

+   -0.9728    0.8296    0.0000 H   0  0  0

+   -1.2552    5.4187    0.0000 H   0  0  0

+   -5.1500    6.1177    0.0000 H   0  0  0

+   -7.4291    0.0882    0.0000 H   0  0  0

+    0.5277    2.6661    0.0000 H   0  0  0

+   -0.1016    4.2727    0.0000 H   0  0  0

+   -2.9802    6.9355    0.0000 H   0  0  0

+   -3.9125   -2.8671    0.0000 H   0  0  0

+   -7.8351   -2.1939    0.0000 H   0  0  0

+   -5.4146   -5.7449    0.0000 H   0  0  0

+   -4.8693   -4.3939    0.0000 H   0  0  0

+   -7.6657   -4.2001    0.0000 H   0  0  0

+   -7.3299   -5.6668    0.0000 H   0  0  0

+   -7.3067   -4.2438    0.0000 H   0  0  0

+   -7.9670   -5.4883    0.0000 H   0  0  0

+   -6.7225   -6.1486    0.0000 H   0  0  0

+   -6.1889   -6.0920    0.0000 H   0  0  0

+   -4.9124   -5.4961    0.0000 H   0  0  0

+   -5.5083   -4.2196    0.0000 H   0  0  0

+   14.6759   -0.0741    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

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+ 23 45  1  0

+ 23 46  1  0

+ 24 47  1  0

+ 24 48  1  0

+ 24 49  1  0

+ 29 50  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5709-68-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -1.0520    0.5731   -0.0608 C   0  0  0

+   -1.0702   -0.8241    0.0856 C   0  0  0

+    0.2798    0.9350   -0.0987 N   0  0  0

+   -2.2472    1.2761   -0.1293 C   0  0  0

+    0.2236   -1.2342    0.1285 N   0  0  0

+   -2.2956   -1.4921    0.1557 C   0  0  0

+    1.0124   -0.2051    0.0207 C   0  0  0

+    0.8064    2.2946   -0.2416 C   0  0  0

+   -3.4443    0.5967   -0.0531 C   0  0  0

+   -3.4617   -0.7845    0.0816 C   0  0  0

+    2.4912   -0.2660    0.0262 N   0  3  0

+    3.1269    0.4390    0.7895 O   0  0  0

+    3.0725   -1.0210   -0.7325 O   0  5  0

+   -2.2392    2.3098    0.0000 H   0  0  0

+   -2.3195   -2.5255    0.0000 H   0  0  0

+    1.7703    1.9213    0.0000 H   0  0  0

+    1.1797    3.2585    0.0000 H   0  0  0

+   -0.1575    2.6679    0.0000 H   0  0  0

+   -4.3343    1.1225    0.0000 H   0  0  0

+   -4.3657   -1.2859    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+  5  7  2  0

+  9 10  1  0

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+  6 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13010-47-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+    2.4419   -0.0438   -0.2591 C   0  0  0

+    1.1936    0.6890   -0.0329 N   0  0  0

+    3.5856    0.9502   -0.4704 C   0  0  0

+    2.7462   -0.9205    0.9573 C   0  0  0

+    0.0176    0.1494   -0.4100 C   0  0  0

+    4.8892    0.1850   -0.7067 C   0  0  0

+    4.0499   -1.6857    0.7210 C   0  0  0

+   -1.1308    0.8235   -0.2019 N   0  0  0

+   -0.0074   -0.9447   -0.9377 O   0  0  0

+    5.1936   -0.6917    0.5098 C   0  0  0

+   -2.4091    0.2370   -0.6119 C   0  0  0

+   -1.1043    1.9852    0.3584 N   0  0  0

+   -2.9842   -0.5889    0.5406 C   0  0  0

+   -2.1420    2.5944    0.5465 O   0  0  0

+   -4.5575   -1.3107    0.0360 Cl  0  0  0

+    1.6698   -0.6772    0.0000 H   0  0  0

+    1.2438    1.6865    0.0000 H   0  0  0

+    4.1812    1.7519    0.0000 H   0  0  0

+    2.8529    1.6289    0.0000 H   0  0  0

+    1.7485   -0.9662    0.0000 H   0  0  0

+    2.5064   -1.8900    0.0000 H   0  0  0

+    5.8869    0.2308    0.0000 H   0  0  0

+    5.1290    1.1545    0.0000 H   0  0  0

+    3.4543   -2.4874    0.0000 H   0  0  0

+    4.7826   -2.3644    0.0000 H   0  0  0

+    5.7479   -1.5225    0.0000 H   0  0  0

+    6.0879   -0.2472    0.0000 H   0  0  0

+   -2.4929    1.2322    0.0000 H   0  0  0

+   -3.3737    0.4958    0.0000 H   0  0  0

+   -2.9004   -1.5841    0.0000 H   0  0  0

+   -2.0196   -0.8477    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+ 10 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 13 30  1  0

+ 13 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+72917-35-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -0.0523    0.1465   -0.0050 C   0  0  0

+   -1.5076   -0.0911    0.0064 C   0  0  0

+    0.1243    1.5378   -0.0277 C   0  0  0

+    1.0564   -0.6969    0.0075 C   0  0  0

+   -2.1173    1.1716   -0.0101 C   0  0  0

+   -2.2896   -1.2439    0.0282 C   0  0  0

+   -1.1228    2.1361   -0.0305 N   0  0  0

+    1.4140    2.0611   -0.0426 C   0  0  0

+    2.3254   -0.1599   -0.0087 C   0  0  0

+    0.8685   -2.1918    0.0390 C   0  0  0

+   -3.5060    1.2602   -0.0042 C   0  0  0

+   -3.6679   -1.1377    0.0334 C   0  0  0

+    2.5018    1.2152   -0.0356 C   0  0  0

+    1.6208    3.5536   -0.0671 C   0  0  0

+    3.5047   -1.0544    0.0045 N   0  3  0

+   -4.2717    0.1150    0.0178 C   0  0  0

+   -4.4350   -2.2605    0.0546 O   0  0  0

+    4.2361   -1.0836    0.9780 O   0  0  0

+    3.7437   -1.7612   -0.9582 O   0  5  0

+   -1.8370   -2.1835    0.0000 H   0  0  0

+   -1.2904    3.1655    0.0000 H   0  0  0

+   -0.1663   -2.0617    0.0000 H   0  0  0

+    0.7384   -3.2266    0.0000 H   0  0  0

+    1.9033   -2.3219    0.0000 H   0  0  0

+   -3.9680    2.1953    0.0000 H   0  0  0

+    3.4660    1.6128    0.0000 H   0  0  0

+    2.6539    3.4105    0.0000 H   0  0  0

+    1.7639    4.5867    0.0000 H   0  0  0

+    0.5877    3.6967    0.0000 H   0  0  0

+   -5.3121    0.1881    0.0000 H   0  0  0

+   -5.0234   -3.1217    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

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+  5  7  1  0

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+ 13 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1007-36-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.6733   -0.3864    0.2807 C   0  0  0

+   -0.6418   -0.7979    0.5246 N   0  0  0

+    1.0644    0.9103    0.5862 C   0  0  0

+    1.5915   -1.2759   -0.2620 C   0  0  0

+   -1.6728   -0.1039    0.0032 C   0  0  0

+    2.3635    1.3133    0.3448 C   0  0  0

+    2.8886   -0.8669   -0.5010 C   0  0  0

+   -2.9387   -0.4273    0.3338 N   0  0  0

+   -1.4608    0.8141   -0.7654 O   0  0  0

+    3.2738    0.4270   -0.2005 C   0  0  0

+   -4.0594    0.3271   -0.2330 C   0  0  0

+   -0.7877   -1.7998    0.0000 H   0  0  0

+    0.3456    1.6234    0.0000 H   0  0  0

+    1.3587   -2.2613    0.0000 H   0  0  0

+    2.5999    2.2978    0.0000 H   0  0  0

+    3.6103   -1.5771    0.0000 H   0  0  0

+   -3.1112   -1.4250    0.0000 H   0  0  0

+    4.2536    0.6821    0.0000 H   0  0  0

+   -3.4940    1.1670    0.0000 H   0  0  0

+   -4.8993    0.8925    0.0000 H   0  0  0

+   -4.6248   -0.5128    0.0000 H   0  0  0

+  1  2  1  0

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+  7 16  1  0

+  8 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+61841-39-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.1884   -0.5662    0.0899 C   0  0  0

+   -1.6333   -0.2358    0.0333 C   0  0  0

+    0.7641    0.4389   -0.0700 C   0  0  0

+    0.2190   -1.8815    0.3089 C   0  0  0

+   -2.5214   -1.0959   -0.6114 C   0  0  0

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+    1.5624   -2.1863    0.3611 C   0  0  0

+   -3.8638   -0.7870   -0.6628 C   0  0  0

+   -3.4498    1.2372    0.5755 C   0  0  0

+    2.5107   -1.1833    0.1951 C   0  0  0

+    3.1188    1.1964   -0.1868 N   0  3  0

+   -4.3324    0.3813   -0.0725 C   0  0  0

+    3.8708   -1.4944    0.2479 N   0  0  0

+    3.0966    2.1773    0.5349 O   0  0  0

+    3.9738    1.0933   -1.0482 O   0  5  0

+   -5.6926    0.6923   -0.1259 N   0  0  0

+    0.4658    1.4280    0.0000 H   0  0  0

+   -0.4828   -2.6397    0.0000 H   0  0  0

+   -2.2442   -2.0912    0.0000 H   0  0  0

+   -1.4369    1.7192    0.0000 H   0  0  0

+    1.8629   -3.1748    0.0000 H   0  0  0

+   -4.5355   -1.5720    0.0000 H   0  0  0

+   -3.7287    2.2320    0.0000 H   0  0  0

+    4.1749   -2.4818    0.0000 H   0  0  0

+    4.5739   -0.7374    0.0000 H   0  0  0

+   -5.9967    1.6797    0.0000 H   0  0  0

+   -6.3956   -0.0648    0.0000 H   0  0  0

+  1  2  1  0

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+  9 23  1  0

+ 10 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+16423-68-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 41                          1 V2000

+   -1.0904   -1.8028    0.4906 C   0  0  0

+   -2.1860   -0.9652   -0.1151 C   0  0  0

+    0.1201   -0.9320    0.7020 C   0  0  0

+   -1.5384   -2.4101    1.7801 C   0  0  0

+   -0.7609   -2.9079   -0.3970 O   0  0  0

+   -2.1672    0.4107    0.0407 C   0  0  0

+   -3.1990   -1.5817   -0.8254 C   0  0  0

+   -0.0267    0.4426    0.7864 C   0  0  0

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+   -1.2208    1.0593    0.7419 O   0  0  0

+   -3.1825    1.1683   -0.5460 C   0  0  0

+   -4.2062   -0.8295   -1.3987 C   0  0  0

+    1.1122    1.2319    0.9556 C   0  0  0

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+   -1.8162   -4.6758    2.6414 C   0  0  0

+   -2.3132   -2.7272    3.9868 C   0  0  0

+   -0.7985   -5.1755   -0.2196 O   0  0  0

+   -4.1942    0.5517   -1.2595 C   0  0  0

+   -3.1740    3.2535   -0.3435 I   0  0  0

+   -5.7420   -1.7675   -2.4713 I   0  0  0

+    2.3617    0.6474    1.0546 C   0  0  0

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+   -2.2414   -4.0971    3.8274 C   0  0  0

+   -5.1783    1.2992   -1.8253 O   0  0  0

+    3.4637    1.4256    1.2200 O   0  0  0

+   13.9370   -0.1224   -1.7845 Na  0  3  0

+   22.2163   -0.0478   -4.3237 Na  0  3  0

+   -3.2469   -2.5924    0.0000 H   0  0  0

+    1.4546   -2.5247    0.0000 H   0  0  0

+   -2.0981   -0.8477    0.0000 H   0  0  0

+   -1.6921   -5.6800    0.0000 H   0  0  0

+   -3.3114   -2.5620    0.0000 H   0  0  0

+   -3.1943   -4.4374    0.0000 H   0  0  0

+   -5.9840    1.9112    0.0000 H   0  0  0

+    4.2902    2.0093    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  2  0

+  3  9  1  0

+  4 10  2  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  2  0

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+  9 17  2  0

+ 10 18  1  0

+ 11 19  2  0

+ 12 20  2  0

+ 14 21  2  0

+ 14 22  1  0

+ 15 23  1  0

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+ 21 28  1  0

+ 24 29  1  0

+  8 13  1  0

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+ 15 21  1  0

+ 17 24  1  0

+ 19 27  1  0

+  7 32  1  0

+  9 33  1  0

+ 11 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 27 37  1  0

+ 28 38  1  0

+ 29 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+262-20-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+   -1.1494    0.7475    0.2449 C   0  0  0

+   -1.3407   -0.6185    0.0785 C   0  0  0

+    0.0002    1.3063    0.6433 O   0  0  0

+   -2.2256    1.6021   -0.0007 C   0  0  0

+   -0.0004   -1.7368    0.3249 S   0  0  0

+   -2.5809   -1.1202   -0.2896 C   0  0  0

+    1.1504    0.7467    0.2477 C   0  0  0

+   -3.4545    1.1006   -0.3773 C   0  0  0

+    1.3392   -0.6184    0.0747 C   0  0  0

+   -3.6399   -0.2614   -0.5179 C   0  0  0

+    2.2284    1.6008    0.0061 C   0  0  0

+    2.5786   -1.1202   -0.2979 C   0  0  0

+    3.4560    1.0994   -0.3729 C   0  0  0

+    3.6393   -0.2626   -0.5198 C   0  0  0

+   -2.0804    2.6186    0.0000 H   0  0  0

+   -2.7328   -2.1358    0.0000 H   0  0  0

+   -4.2661    1.7296    0.0000 H   0  0  0

+   -4.5946   -0.6395    0.0000 H   0  0  0

+    2.0840    2.6174    0.0000 H   0  0  0

+    2.7296   -2.1359    0.0000 H   0  0  0

+    4.2682    1.7277    0.0000 H   0  0  0

+    4.5935   -0.6421    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

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+  7  9  2  0

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+  4 15  1  0

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+  8 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+87-66-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.0002   -0.6574   -0.0014 C   0  0  0

+   -1.2024    0.0394   -0.0006 C   0  0  0

+    1.2026    0.0393   -0.0009 C   0  0  0

+   -0.0004   -2.0184    0.0029 O   0  0  0

+   -1.1979    1.4263    0.0008 C   0  0  0

+   -2.3819   -0.6376   -0.0015 O   0  0  0

+    1.1985    1.4257    0.0005 C   0  0  0

+    2.3818   -0.6382   -0.0012 O   0  0  0

+    0.0002    2.1153    0.0013 C   0  0  0

+   -0.0006   -3.0553    0.0000 H   0  0  0

+   -2.0946    1.9470    0.0000 H   0  0  0

+   -3.2812   -1.1538    0.0000 H   0  0  0

+    2.0954    1.9461    0.0000 H   0  0  0

+    3.2809   -1.1548    0.0000 H   0  0  0

+    0.0004    3.1522    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  2  0

+  3  8  1  0

+  5  9  2  0

+  7  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+87406-72-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+   -0.0180   -0.2389    0.0831 N   0  0  0

+   -0.7163    0.8743    0.7306 C   0  0  0

+    1.1935    0.0132   -0.7011 C   0  0  0

+   -0.4869   -1.4957    0.2136 C   0  0  0

+   -1.8714    1.3382   -0.1590 C   0  0  0

+    2.4195   -0.0828    0.2092 C   0  0  0

+   -1.4050   -2.0466   -0.7952 C   0  0  0

+   -0.1510   -2.1744    1.1652 O   0  0  0

+   -2.6007    2.5009    0.5172 C   0  0  0

+   -1.6614    2.6990   -0.5413 O   0  0  0

+    3.6847    0.1805   -0.6099 C   0  0  0

+    3.0965    1.1755    0.2305 O   0  0  0

+   -1.9070   -3.2684   -0.6408 C   0  0  0

+    0.2064    1.1062    0.0000 H   0  0  0

+   -0.6518    1.8235    0.0000 H   0  0  0

+    1.6557    0.8448    0.0000 H   0  0  0

+    0.6297    0.7795    0.0000 H   0  0  0

+   -2.4816    0.6082    0.0000 H   0  0  0

+    2.4799   -1.0323    0.0000 H   0  0  0

+   -2.1265   -1.4264    0.0000 H   0  0  0

+   -2.9048    3.4024    0.0000 H   0  0  0

+   -3.4604    2.0933    0.0000 H   0  0  0

+    3.9792   -0.7242    0.0000 H   0  0  0

+    4.5517    0.5722    0.0000 H   0  0  0

+   -2.8499   -3.3953    0.0000 H   0  0  0

+   -1.3257   -4.0215    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  9 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+117760-93-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+   -0.0332    0.4352   -0.1338 C   0  0  0

+   -0.7604   -0.7693   -0.0101 C   0  0  0

+    1.3775    0.3779   -0.1979 C   0  0  0

+   -0.7040    1.6722   -0.1980 C   0  0  0

+   -2.2248   -0.7185    0.0542 C   0  0  0

+   -0.0812   -1.9890    0.0479 C   0  0  0

+    2.0244   -0.8503   -0.1394 C   0  0  0

+    2.1781    1.6096   -0.3257 C   0  0  0

+   -2.0592    1.7494   -0.1458 C   0  0  0

+   -2.8665    0.5377   -0.0091 C   0  0  0

+   -2.9907   -1.8798    0.1756 C   0  0  0

+    1.2939   -2.0218   -0.0169 C   0  0  0

+    3.5289   -0.8948   -0.2116 C   0  0  2

+    3.4668    1.5881   -0.0072 C   0  0  0

+   -2.6839    2.9924   -0.2127 N   0  0  0

+   -4.2635    0.5988    0.0501 C   0  0  0

+   -4.3525   -1.7887    0.2312 C   0  0  0

+    4.1179    0.3273    0.4901 C   0  0  1

+    3.9401   -0.9025   -1.5801 O   0  0  0

+   -4.9860   -0.5533    0.1684 C   0  0  0

+    3.9154    0.2107    1.8999 O   0  0  0

+   -0.1450    2.5532    0.0000 H   0  0  0

+   -0.6206   -2.8821    0.0000 H   0  0  0

+    1.6881    2.5307    0.0000 H   0  0  0

+   -2.5271   -2.8145    0.0000 H   0  0  0

+    1.7892   -2.9401    0.0000 H   0  0  0

+    3.5037   -1.9378    0.0000 H   0  0  0

+    4.0169    2.4746    0.0000 H   0  0  0

+   -2.1108    3.8643    0.0000 H   0  0  0

+   -3.7255    3.0528    0.0000 H   0  0  0

+   -4.7485    1.5226    0.0000 H   0  0  0

+   -4.9259   -2.6603    0.0000 H   0  0  0

+    5.1612    0.3417    0.0000 H   0  0  0

+    4.9833   -0.9220    0.0000 H   0  0  0

+   -6.0284   -0.5083    0.0000 H   0  0  0

+    3.0112   -0.3099    0.0000 H   0  0  0

+  1  2  2  0

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+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3351-32-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+    0.0870    0.5841    0.0022 C   0  0  0

+   -0.7288   -0.5633    0.0010 C   0  0  0

+    1.5406    0.4079    0.0016 C   0  0  0

+   -0.4922    1.8647   -0.0018 C   0  0  0

+   -2.1820   -0.3870    0.0010 C   0  0  0

+   -0.1491   -1.8442   -0.0007 C   0  0  0

+    2.0679   -0.9046    0.0000 C   0  0  0

+    2.4086    1.5030    0.0020 C   0  0  0

+   -1.8347    2.0329   -0.0073 C   0  0  0

+   -2.7091    0.9256    0.0025 C   0  0  0

+   -3.0506   -1.4821   -0.0008 C   0  0  0

+    1.1931   -2.0122   -0.0016 C   0  0  0

+    3.4597   -1.0820   -0.0008 C   0  0  0

+    3.7578    1.2958    0.0009 C   0  0  0

+   -4.1014    1.1032    0.0024 C   0  0  0

+   -4.3994   -1.2746   -0.0012 C   0  0  0

+    4.2801    0.0070    0.0001 C   0  0  0

+   -4.9217    0.0147    0.0010 C   0  0  0

+    5.7743   -0.1889   -0.0007 C   0  0  0

+    0.1324    2.7118    0.0000 H   0  0  0

+   -0.7736   -2.6914    0.0000 H   0  0  0

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+   -2.2337    3.0068    0.0000 H   0  0  0

+   -2.6663   -2.4619    0.0000 H   0  0  0

+    1.5922   -2.9861    0.0000 H   0  0  0

+    3.8688   -2.0517    0.0000 H   0  0  0

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+   -4.5103    2.0730    0.0000 H   0  0  0

+   -5.0524   -2.1000    0.0000 H   0  0  0

+   -5.9652    0.1516    0.0000 H   0  0  0

+    5.6375   -1.2325    0.0000 H   0  0  0

+    6.8179   -0.3257    0.0000 H   0  0  0

+    5.9111    0.8547    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 28  1  0

+ 16 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2274-11-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+    2.6978    0.0213   -0.0108 C   0  0  0

+    1.3976   -0.1922    0.2733 O   0  0  0

+    3.3744    1.2211    0.5011 C   0  0  0

+    3.3119   -0.7810   -0.6863 O   0  0  0

+    0.7290   -1.3777   -0.2325 C   0  0  0

+    4.6581    1.4319    0.2205 C   0  0  0

+   -0.7290   -1.3780    0.2311 C   0  0  0

+   -1.3978   -0.1924   -0.2743 O   0  0  0

+   -2.6981    0.0208    0.0100 C   0  0  0

+   -3.3749    1.2207   -0.5015 C   0  0  0

+   -3.3107   -0.7794    0.6894 O   0  0  0

+   -4.6587    1.4311   -0.2208 C   0  0  0

+    2.8082    2.0311    0.0000 H   0  0  0

+    0.5608   -2.3515    0.0000 H   0  0  0

+    1.6599   -1.7094    0.0000 H   0  0  0

+    5.2844    0.6674    0.0000 H   0  0  0

+    5.0070    2.3565    0.0000 H   0  0  0

+   -1.6599   -1.7099    0.0000 H   0  0  0

+   -0.5605   -2.3518    0.0000 H   0  0  0

+   -2.8089    2.0308    0.0000 H   0  0  0

+   -5.0079    2.3556    0.0000 H   0  0  0

+   -5.2847    0.6664    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+86674-50-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+   -0.0266   -0.1911    0.0470 C   0  0  0

+   -1.2267    0.6466    0.0515 C   0  0  0

+    1.2391    0.4285    0.0477 C   0  0  0

+   -0.1471   -1.5807    0.1027 C   0  0  0

+   -2.4819    0.0683   -0.1425 C   0  0  0

+   -1.0851    2.0392    0.2177 C   0  0  0

+    2.3783   -0.3822   -0.0507 C   0  0  0

+    1.3203    1.8351    0.1715 C   0  0  0

+   -1.5049   -2.2073    0.2574 C   0  0  2

+    0.9839   -2.3417    0.0271 C   0  0  0

+   -2.5882   -1.4001   -0.4473 C   0  0  2

+   -3.5907    0.8605   -0.0600 C   0  0  0

+    0.2113    2.6018    0.2691 C   0  0  0

+   -2.2453    2.8197    0.3162 C   0  0  0

+    2.2354   -1.7404   -0.0624 C   0  0  0

+    3.7238    0.2281   -0.1415 N   0  3  0

+   -1.8222   -2.3196    1.6462 O   0  0  0

+   -2.4904   -1.6019   -1.8586 O   0  0  0

+   -3.4672    2.2255    0.1796 C   0  0  0

+    3.9156    1.1712   -0.8879 O   0  0  0

+    4.6392   -0.2130    0.5301 O   0  5  0

+    2.2539    2.2908    0.0000 H   0  0  0

+   -1.1135   -3.1697    0.0000 H   0  0  0

+    0.9090   -3.3779    0.0000 H   0  0  0

+   -3.6085   -1.5958    0.0000 H   0  0  0

+   -4.5350    0.4273    0.0000 H   0  0  0

+    0.3127    3.6358    0.0000 H   0  0  0

+   -2.1729    3.8561    0.0000 H   0  0  0

+    3.0846   -2.3389    0.0000 H   0  0  0

+   -2.8016   -2.6662    0.0000 H   0  0  0

+   -2.0373   -2.5368    0.0000 H   0  0  0

+   -4.3222    2.8157    0.0000 H   0  0  0

+  1  2  1  0

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+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-90-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.8566    0.6768   -0.0039 C   0  0  0

+   -0.2065   -0.2313   -0.0036 C   0  0  0

+    0.5939    2.0496   -0.0009 C   0  0  0

+    2.2467    0.1891   -0.0011 C   0  0  0

+   -1.5049    0.2327   -0.0005 C   0  0  0

+   -0.7102    2.4985    0.0022 C   0  0  0

+    3.1668    0.9796   -0.0013 O   0  0  0

+    2.5681   -1.5169    0.0025 Cl  0  0  0

+   -1.7571    1.5937    0.0029 C   0  0  0

+   -2.6318   -0.7269   -0.0003 N   0  3  0

+   -3.7793   -0.3187    0.0025 O   0  0  0

+   -2.4115   -1.9248   -0.0028 O   0  5  0

+   -0.0188   -1.2521    0.0000 H   0  0  0

+    1.3782    2.7295    0.0000 H   0  0  0

+   -0.9068    3.5177    0.0000 H   0  0  0

+   -2.7365    1.9373    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  5 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+  6  9  2  0

+  2 13  1  0

+  3 14  1  0

+  6 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+80-30-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+    1.3738   -0.4663    0.0656 C   0  0  0

+    0.1216   -1.7054    0.0334 S   0  0  0

+    1.5414    0.3182    1.1917 C   0  0  0

+    2.1924   -0.2823   -1.0328 C   0  0  0

+   -1.2018   -1.0524   -0.7180 N   0  0  0

+    0.6020   -2.7172   -0.8410 O   0  0  0

+   -0.2614   -1.9025    1.3876 O   0  0  0

+    2.5237    1.2902    1.2169 C   0  0  0

+    3.1750    0.6900   -1.0075 C   0  0  0

+   -1.8687    0.1175   -0.1411 C   0  0  0

+    3.3387    1.4780    0.1161 C   0  0  0

+   -2.0364    1.1914   -1.2179 C   0  0  0

+   -3.2440   -0.2903    0.3910 C   0  0  0

+    4.4097    2.5378    0.1436 C   0  0  0

+   -2.7330    2.4132   -0.6154 C   0  0  0

+   -3.9406    0.9315    0.9935 C   0  0  0

+   -4.1083    2.0055   -0.0833 C   0  0  0

+    0.6437    0.8093    0.0000 H   0  0  0

+    2.6835   -1.1799    0.0000 H   0  0  0

+   -1.9034   -1.7972    0.0000 H   0  0  0

+    2.0302    2.1865    0.0000 H   0  0  0

+    4.0741    0.2015    0.0000 H   0  0  0

+   -0.9029    0.4554    0.0000 H   0  0  0

+   -1.0444    0.9406    0.0000 H   0  0  0

+   -1.4171    2.0059    0.0000 H   0  0  0

+   -4.1691   -0.7275    0.0000 H   0  0  0

+   -2.8789   -1.2461    0.0000 H   0  0  0

+    5.1294    1.8105    0.0000 H   0  0  0

+    5.1370    3.2575    0.0000 H   0  0  0

+    3.6900    3.2651    0.0000 H   0  0  0

+   -1.8079    2.8504    0.0000 H   0  0  0

+   -3.0981    3.3691    0.0000 H   0  0  0

+   -4.9326    1.1823    0.0000 H   0  0  0

+   -4.5599    0.1170    0.0000 H   0  0  0

+   -4.3553    2.9985    0.0000 H   0  0  0

+   -5.1112    1.8029    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  2  7  2  0

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+ 15 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+101-96-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 40                          1 V2000

+   -1.3717    0.4716    0.2406 C   0  0  0

+   -2.7557    0.4582    0.4517 N   0  0  0

+   -0.7002    1.6804    0.1163 C   0  0  0

+   -0.6698   -0.7241    0.1611 C   0  0  0

+   -3.6415   -0.1618   -0.5369 C   0  0  0

+    0.6652    1.6937   -0.0915 C   0  0  0

+    0.6951   -0.7108   -0.0466 C   0  0  0

+   -4.8095   -0.8416    0.1803 C   0  0  0

+   -4.1801    0.9126   -1.4837 C   0  0  0

+    1.3661    0.4982   -0.1761 C   0  0  0

+   -4.2709   -1.9159    1.1272 C   0  0  0

+    2.7501    0.5117   -0.3868 N   0  0  0

+    3.6343   -0.2416    0.5060 C   0  0  0

+    4.8275   -0.7754   -0.2892 C   0  0  0

+    4.1352    0.6774    1.6220 C   0  0  0

+    4.3265   -1.6943   -1.4052 C   0  0  0

+   -3.0666    1.4282    0.0000 H   0  0  0

+   -1.2211    2.5558    0.0000 H   0  0  0

+   -1.1716   -1.6106    0.0000 H   0  0  0

+   -3.0928   -1.0200    0.0000 H   0  0  0

+    1.1673    2.5800    0.0000 H   0  0  0

+    1.2161   -1.5861    0.0000 H   0  0  0

+   -5.3035    0.0492    0.0000 H   0  0  0

+   -5.7104   -1.3170    0.0000 H   0  0  0

+   -3.2695    1.3691    0.0000 H   0  0  0

+   -4.6366    1.8232    0.0000 H   0  0  0

+   -5.0907    0.4561    0.0000 H   0  0  0

+   -5.1815   -2.3724    0.0000 H   0  0  0

+   -3.8144   -2.8265    0.0000 H   0  0  0

+   -3.3603   -1.4594    0.0000 H   0  0  0

+    3.0974    1.4693    0.0000 H   0  0  0

+    3.0905   -1.1029    0.0000 H   0  0  0

+    5.7343   -1.2395    0.0000 H   0  0  0

+    5.2677    0.1432    0.0000 H   0  0  0

+    5.0296    0.1899    0.0000 H   0  0  0

+    4.6227    1.5718    0.0000 H   0  0  0

+    3.2408    1.1649    0.0000 H   0  0  0

+    3.4321   -1.2067    0.0000 H   0  0  0

+    3.8389   -2.5887    0.0000 H   0  0  0

+    5.2209   -2.1819    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  4  7  2  0

+  5  8  1  0

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+  7 10  1  0

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+  3 18  1  0

+  4 19  1  0

+  5 20  1  0

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+  7 22  1  0

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+ 15 35  1  0

+ 15 36  1  0

+ 15 37  1  0

+ 16 38  1  0

+ 16 39  1  0

+ 16 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+142-83-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+   -0.0922   -0.4167    0.0000 C   0  0  0

+   -1.3743    0.2840    0.0000 C   0  0  0

+    1.0672    0.2894    0.0000 C   0  0  0

+   -2.5152   -0.4108    0.0000 C   0  0  0

+    2.3026   -0.3857    0.0000 C   0  0  0

+   -3.8376    0.3119    0.0000 C   0  0  0

+    3.3400    0.2461    0.0000 O   0  0  0

+   -0.0679   -1.4534    0.0000 H   0  0  0

+   -1.3986    1.3207    0.0000 H   0  0  0

+    1.0429    1.3261    0.0000 H   0  0  0

+   -2.4909   -1.4475    0.0000 H   0  0  0

+    2.3269   -1.4224    0.0000 H   0  0  0

+   -3.3403    1.2219    0.0000 H   0  0  0

+   -4.7476    0.8092    0.0000 H   0  0  0

+   -4.3349   -0.5981    0.0000 H   0  0  0

+  1  2  1  0

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+  2  4  2  0

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+  5  7  2  0

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+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+132-86-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.5770    0.4905   -0.0023 C   0  0  0

+   -0.3963   -0.9151   -0.0016 C   0  0  0

+    0.5519    1.3355   -0.0014 C   0  0  0

+   -1.8787    1.0171    0.0020 C   0  0  0

+    0.9047   -1.4441   -0.0001 C   0  0  0

+   -1.5238   -1.7549   -0.0021 C   0  0  0

+    1.8046    0.7930    0.0001 C   0  0  0

+    0.3935    2.6842   -0.0015 O   0  0  0

+   -2.9474    0.1736    0.0067 C   0  0  0

+    1.9859   -0.5920    0.0008 C   0  0  0

+   -2.7704   -1.2086   -0.0031 C   0  0  0

+    3.2444   -1.1042    0.0022 O   0  0  0

+   -2.0265    2.0517    0.0000 H   0  0  0

+    1.0512   -2.4789    0.0000 H   0  0  0

+   -1.4053   -2.7933    0.0000 H   0  0  0

+    2.6390    1.4223    0.0000 H   0  0  0

+    0.2716    3.7222    0.0000 H   0  0  0

+   -3.9150    0.5687    0.0000 H   0  0  0

+   -3.6071   -1.8349    0.0000 H   0  0  0

+    4.2124   -1.4982    0.0000 H   0  0  0

+  1  2  1  0

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+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+139953-95-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 37                          1 V2000

+    0.6943   -0.2412    0.1123 C   0  0  0

+   -0.5197    0.4663    0.0266 C   0  0  0

+    1.8770    0.4311    0.0835 C   0  0  0

+   -1.7008   -0.2051    0.0553 C   0  0  0

+    3.0919   -0.2768    0.1693 C   0  0  0

+   -2.9204    0.5055   -0.0308 C   0  0  0

+    4.2712    0.3936    0.1406 C   0  0  0

+   -4.0894   -0.1590   -0.0023 C   0  0  0

+    5.5315   -0.3408    0.2296 C   0  0  0

+   -5.2561    0.5208   -0.0847 O   0  0  0

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+   -6.3041   -0.4489   -0.0283 C   0  0  0

+    7.9921   -0.4383    0.2931 C   0  0  0

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+    8.8247   -0.1765   -0.9635 C   0  0  0

+   -8.7803   -0.7806   -0.0568 C   0  0  0

+    0.6886   -1.2950    0.0000 H   0  0  0

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+ 15 33  1  0

+ 15 34  1  0

+ 15 35  1  0

+ 16 36  1  0

+ 16 37  1  0

+ 16 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99-33-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.9053    0.6121    0.0048 C   0  0  0

+   -0.7946   -0.7816    0.0036 C   0  0  0

+    0.2506    1.3980    0.0034 C   0  0  0

+   -2.2336    1.2492    0.0014 C   0  0  0

+    0.4521   -1.3706    0.0011 C   0  0  0

+    1.4907    0.7943    0.0008 C   0  0  0

+   -2.3262    2.4588    0.0025 O   0  0  0

+   -3.6664    0.2690   -0.0041 Cl  0  0  0

+    1.5922   -0.5857   -0.0003 C   0  0  0

+    0.5716   -2.8459    0.0003 N   0  3  0

+    2.7160    1.6247   -0.0011 N   0  3  0

+    1.6721   -3.3678   -0.0019 O   0  0  0

+   -0.4307   -3.5381    0.0019 O   0  5  0

+    3.8119    1.0931   -0.0034 O   0  0  0

+    2.6284    2.8395   -0.0005 O   0  5  0

+   -1.6486   -1.3713    0.0000 H   0  0  0

+    0.1759    2.4331    0.0000 H   0  0  0

+    2.5279   -1.0345    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 14  2  0

+ 11 15  1  0

+  6  9  2  0

+  2 16  1  0

+  3 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+49562-28-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 47                          1 V2000

+   -1.1027   -0.9241   -0.0013 C   0  0  0

+   -2.3973   -1.6062   -0.1863 C   0  0  0

+   -0.4287   -1.0183    1.2202 C   0  0  0

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+   -3.6537   -0.8306   -0.1428 C   0  0  0

+   -2.4303   -2.8070   -0.3746 O   0  0  0

+    0.7794   -0.3799    1.3886 C   0  0  0

+    0.6654    0.4491   -0.8722 C   0  0  0

+   -4.8672   -1.4427   -0.4648 C   0  0  0

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+    2.5202    0.9855    0.5166 O   0  0  0

+   -6.0095    0.6238   -0.0614 C   0  0  0

+    3.5328   -0.0191    0.4311 C   0  0  0

+   -7.4860    1.5354   -0.0104 Cl  0  0  0

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+    7.4025    0.5548   -1.8643 C   0  0  0

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+ 15 17  1  0

+ 16 18  1  0

+ 16 19  1  0

+ 16 20  1  0

+ 18 21  1  0

+ 18 22  2  0

+ 21 23  1  0

+ 23 24  1  0

+ 23 25  1  0

+  8 11  1  0

+ 13 15  1  0

+  3 26  1  0

+  4 27  1  0

+  7 28  1  0

+  8 29  1  0

+  9 30  1  0

+ 10 31  1  0

+ 12 32  1  0

+ 13 33  1  0

+ 19 34  1  0

+ 19 35  1  0

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+ 20 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+ 23 40  1  0

+ 24 41  1  0

+ 24 42  1  0

+ 24 43  1  0

+ 25 44  1  0

+ 25 45  1  0

+ 25 46  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+135295-00-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -1.5856   -0.0054   -0.0032 C   0  0  0

+   -0.6343   -1.1138    0.0643 C   0  0  0

+   -0.9754    1.1345    0.0185 C   0  0  0

+   -3.0267   -0.2095   -0.0891 C   0  0  0

+    0.6761   -0.4492    0.1309 C   0  0  0

+   -1.1281   -2.3268    0.0501 C   0  0  0

+    0.4680    0.8621    0.1043 C   0  0  0

+   -1.8318    2.3341   -0.0452 C   0  0  0

+   -3.4853   -1.6090   -0.1039 C   0  0  0

+   -3.7889    0.8562   -0.1460 C   0  0  0

+    2.0474   -0.9753    0.2136 C   0  0  0

+   -2.5782   -2.5664   -0.0306 C   0  0  0

+    1.6244    1.7758    0.1596 C   0  0  0

+   -3.1426    2.1869   -0.1194 C   0  0  0

+    3.0734   -0.1539    0.2623 C   0  0  0

+    2.8474    1.3014    0.2330 C   0  0  0

+    4.4756   -0.6997    0.3465 C   0  0  0

+    5.2279   -0.2567   -0.7848 O   0  0  0

+   -0.4444   -3.1828    0.0000 H   0  0  0

+   -1.3856    3.3346    0.0000 H   0  0  0

+   -4.5542   -1.8490    0.0000 H   0  0  0

+   -4.8805    0.7639    0.0000 H   0  0  0

+    2.2159   -2.0578    0.0000 H   0  0  0

+   -2.9273   -3.6048    0.0000 H   0  0  0

+    1.4614    2.8591    0.0000 H   0  0  0

+   -3.7749    3.0815    0.0000 H   0  0  0

+    3.7010    1.9880    0.0000 H   0  0  0

+    3.8628   -1.6077    0.0000 H   0  0  0

+    5.2261   -1.4978    0.0000 H   0  0  0

+    6.1719    0.2992    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+ 11 15  2  0

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+  5  7  2  0

+  9 12  2  0

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+  9 21  1  0

+ 10 22  1  0

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+ 13 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+95-77-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.0844    0.5958    0.0028 C   0  0  0

+   -0.4344   -0.7438    0.0003 C   0  0  0

+    1.2489    0.9624    0.0028 C   0  0  0

+   -1.3197    1.8155   -0.0015 Cl  0  0  0

+    0.5488   -1.7173   -0.0021 C   0  0  0

+   -2.1087   -1.2025    0.0007 Cl  0  0  0

+    2.2350   -0.0127    0.0004 C   0  0  0

+    1.8816   -1.3544   -0.0020 C   0  0  0

+    3.5461    0.3456    0.0000 O   0  0  0

+    1.5116    1.9671    0.0000 H   0  0  0

+    0.2846   -2.7215    0.0000 H   0  0  0

+    2.6189   -2.0856    0.0000 H   0  0  0

+    4.5478    0.6193    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  7  8  1  0

+  3 10  1  0

+  5 11  1  0

+  8 12  1  0

+  9 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78859-43-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 36                          1 V2000

+   -1.3432   -1.4282   -0.5507 C   0  0  0

+   -2.2351   -1.5840    0.6110 C   0  0  0

+   -0.1435   -2.1800   -0.5507 C   0  0  0

+   -1.6433   -0.5904   -1.6191 C   0  0  0

+   -2.0871   -2.7583    1.3270 N   0  0  0

+   -3.1214   -0.6591    0.9486 N   0  0  0

+    0.1356   -3.0493    0.5942 C   0  0  0

+    0.7326   -2.0710   -1.6304 C   0  0  0

+   -0.7603   -0.4981   -2.6748 C   0  0  0

+   -0.8001   -3.3004    1.4662 N   0  0  0

+   -3.1230    0.4825    0.3478 N   0  0  0

+    0.4183   -1.2323   -2.6778 C   0  0  0

+   -3.9330    1.4315    0.7469 C   0  0  0

+   -4.0468    2.6676   -0.0247 C   0  0  0

+   -4.7474    1.2488    2.0017 C   0  0  0

+   -3.0044    3.4971   -0.1142 C   0  0  0

+   -3.1708    4.8495   -0.7581 C   0  0  0

+   -1.6616    3.0811    0.4286 C   0  0  0

+   12.2150    1.0609    0.4903 Cl  0  0  0

+   -2.3948   -0.1179    0.0000 H   0  0  0

+   -2.7944   -3.2946    0.0000 H   0  0  0

+    0.9151   -3.4741    0.0000 H   0  0  0

+    1.4920   -2.5306    0.0000 H   0  0  0

+   -0.5610    0.3669    0.0000 H   0  0  0

+    1.1051   -0.6699    0.0000 H   0  0  0

+   -4.8632    3.0161    0.0000 H   0  0  0

+   -4.9417    2.1150    0.0000 H   0  0  0

+   -5.6136    1.0545    0.0000 H   0  0  0

+   -4.5531    0.3826    0.0000 H   0  0  0

+   -2.2898    4.9579    0.0000 H   0  0  0

+   -3.2792    5.7305    0.0000 H   0  0  0

+   -4.0518    4.7411    0.0000 H   0  0  0

+   -1.9243    2.2332    0.0000 H   0  0  0

+   -0.8137    2.8184    0.0000 H   0  0  0

+   -1.3989    3.9290    0.0000 H   0  0  0

+   13.1027    1.0609    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

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+  8 12  2  0

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+ 13 14  1  0

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+ 16 17  1  0

+ 16 18  1  0

+  7 10  2  0

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+ 15 28  1  0

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+ 17 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+505-23-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.0004    1.7647   -0.3166 C   0  0  0

+   -1.2538    1.1893    0.3321 C   0  0  0

+    1.2533    1.1898    0.3321 C   0  0  0

+   -1.4816   -0.5363   -0.1700 S   0  0  0

+    1.4819   -0.5356   -0.1700 S   0  0  0

+    0.0003   -1.2823    0.5600 C   0  0  0

+    0.7692    2.7425    0.0000 H   0  0  0

+   -0.7704    2.7422    0.0000 H   0  0  0

+   -1.5534    2.3970    0.0000 H   0  0  0

+   -2.4962    1.1197    0.0000 H   0  0  0

+    2.4957    1.1208    0.0000 H   0  0  0

+    1.5524    2.3977    0.0000 H   0  0  0

+   -0.7811   -2.2507    0.0000 H   0  0  0

+    0.7821   -2.2504    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  6 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+781-43-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -1.2042    0.7334   -0.0023 C   0  0  0

+   -1.2042   -0.7333   -0.0018 C   0  0  0

+   -0.0001    1.4347   -0.0018 C   0  0  0

+   -2.4424    1.4115    0.0028 C   0  0  0

+   -0.0001   -1.4346   -0.0005 C   0  0  0

+   -2.4423   -1.4115   -0.0024 C   0  0  0

+    1.2045    0.7334   -0.0010 C   0  0  0

+   -0.0003    2.9417   -0.0027 C   0  0  0

+   -3.5969    0.6976    0.0079 C   0  0  0

+    1.2045   -0.7333    0.0004 C   0  0  0

+   -0.0002   -2.9416    0.0004 C   0  0  0

+   -3.5969   -0.6978   -0.0032 C   0  0  0

+    2.4422    1.4113   -0.0001 C   0  0  0

+    2.4421   -1.4114    0.0013 C   0  0  0

+    3.5971    0.6974    0.0012 C   0  0  0

+    3.5971   -0.6975    0.0018 C   0  0  0

+   -2.4700    2.4575    0.0000 H   0  0  0

+   -2.4698   -2.4575    0.0000 H   0  0  0

+    1.0461    2.9418    0.0000 H   0  0  0

+   -0.0004    3.9881    0.0000 H   0  0  0

+   -1.0467    2.9416    0.0000 H   0  0  0

+   -4.5109    1.2070    0.0000 H   0  0  0

+   -1.0466   -2.9415    0.0000 H   0  0  0

+   -0.0003   -3.9880    0.0000 H   0  0  0

+    1.0462   -2.9417    0.0000 H   0  0  0

+   -4.5108   -1.2073    0.0000 H   0  0  0

+    2.4697    2.4573    0.0000 H   0  0  0

+    2.4695   -2.4574    0.0000 H   0  0  0

+    4.5110    1.2069    0.0000 H   0  0  0

+    4.5110   -1.2070    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

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+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+28434-86-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+   -3.0448    0.2934   -0.3253 C   0  0  0

+   -3.5519   -0.4995    0.6975 C   0  0  0

+   -1.8277   -0.0172   -0.9004 C   0  0  0

+   -3.9439    1.6691   -0.8846 Cl  0  0  0

+   -2.8347   -1.6025    1.1399 C   0  0  0

+   -4.7849   -0.1856    1.2814 N   0  0  0

+   -1.1120   -1.1202   -0.4570 C   0  0  0

+   -1.6178   -1.9115    0.5636 C   0  0  0

+    0.0857   -1.4256   -1.0238 O   0  0  0

+    1.0295   -0.7065   -0.3597 C   0  0  0

+    2.3406   -0.6967   -0.8140 C   0  0  0

+    0.6800    0.0213    0.7681 C   0  0  0

+    3.3000    0.0337   -0.1397 C   0  0  0

+    1.6380    0.7523    1.4436 C   0  0  0

+    2.9511    0.7586    0.9938 C   0  0  0

+    4.9405    0.0458   -0.7074 Cl  0  0  0

+    3.9224    1.4989    1.6783 N   0  0  0

+   -1.2829    0.7418    0.0000 H   0  0  0

+   -3.3787   -2.3621    0.0000 H   0  0  0

+   -5.0380    0.7138    0.0000 H   0  0  0

+   -5.4373   -0.8545    0.0000 H   0  0  0

+   -1.2741   -2.7803    0.0000 H   0  0  0

+    2.6426   -1.5809    0.0000 H   0  0  0

+   -0.2285    0.2394    0.0000 H   0  0  0

+    1.3367    1.6367    0.0000 H   0  0  0

+    4.7844    1.1385    0.0000 H   0  0  0

+    3.8035    2.4256    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  8 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 14 25  1  0

+ 17 26  1  0

+ 17 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+26078-25-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -2.8001   -2.5530    0.0009 C   0  0  0

+   -2.3181   -1.1251    0.0023 C   0  0  0

+   -0.8877   -0.8146    0.0016 C   0  0  0

+   -3.1998   -0.0910   -0.0015 C   0  0  0

+   -0.4828    0.5337    0.0024 C   0  0  0

+    0.0711   -1.8350   -0.0004 C   0  0  0

+   -2.7243    1.2359   -0.0006 C   0  0  0

+    0.8692    0.8388    0.0017 C   0  0  0

+   -1.4112    1.5143    0.0034 O   0  0  0

+    1.3979   -1.5190   -0.0014 C   0  0  0

+   -3.5254    2.1533   -0.0045 O   0  0  0

+    1.8063   -0.1843    0.0003 C   0  0  0

+    2.4293   -2.6177   -0.0030 C   0  0  0

+    3.1635    0.1226   -0.0004 N   0  0  0

+    3.5983    1.5216    0.0004 C   0  0  0

+    5.1271    1.5806   -0.0006 C   0  0  0

+   -3.7920   -2.2182    0.0000 H   0  0  0

+   -3.1349   -3.5449    0.0000 H   0  0  0

+   -1.8082   -2.8878    0.0000 H   0  0  0

+   -4.2295   -0.2794    0.0000 H   0  0  0

+   -0.2296   -2.8377    0.0000 H   0  0  0

+    1.1822    1.8377    0.0000 H   0  0  0

+    1.6661   -3.3342    0.0000 H   0  0  0

+    3.1458   -3.3809    0.0000 H   0  0  0

+    3.1925   -1.9012    0.0000 H   0  0  0

+    3.8739   -0.6463    0.0000 H   0  0  0

+    3.6765    2.5655    0.0000 H   0  0  0

+    2.5699    1.7173    0.0000 H   0  0  0

+    5.1675    0.5345    0.0000 H   0  0  0

+    6.1732    1.6210    0.0000 H   0  0  0

+    5.0867    2.6267    0.0000 H   0  0  0

+  2  1  1  0

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+ 15 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+581-29-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -0.8423    0.5280   -0.0046 C   0  0  0

+   -0.7589   -0.9365   -0.0022 C   0  0  0

+    0.2601    1.2715   -0.0044 N   0  0  0

+   -2.1165    1.1285   -0.0011 C   0  0  0

+    0.4921   -1.5557    0.0007 C   0  0  0

+   -1.9485   -1.6951   -0.0026 C   0  0  0

+    1.4689    0.7192   -0.0021 C   0  0  0

+   -3.2398    0.3353    0.0043 C   0  0  0

+    1.6260   -0.7381    0.0013 C   0  0  0

+   -3.1485   -1.0641   -0.0050 C   0  0  0

+    2.6311    1.5196   -0.0015 C   0  0  0

+   -4.4967    0.9353    0.0077 N   0  0  0

+    2.9241   -1.2867    0.0038 C   0  0  0

+    3.8539    0.9290    0.0013 C   0  0  0

+    4.0006   -0.4577    0.0038 C   0  0  0

+   -2.2077    2.1714    0.0000 H   0  0  0

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+   -1.9048   -2.7411    0.0000 H   0  0  0

+   -4.0265   -1.6342    0.0000 H   0  0  0

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+  1  2  2  0

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+ 11 14  2  0

+ 13 15  2  0

+  7  9  1  0

+  8 10  1  0

+ 14 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13608-87-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.3180    0.8417    0.0030 C   0  0  0

+   -0.5760   -0.3456    0.0020 C   0  0  0

+   -0.6540    2.0737    0.0024 C   0  0  0

+   -2.7873    0.7945   -0.0013 C   0  0  0

+    0.8043   -0.2921    0.0003 C   0  0  0

+   -1.3881   -1.8799    0.0022 Cl  0  0  0

+    0.7230    2.1110    0.0007 C   0  0  0

+   -3.5823    2.0748   -0.0001 C   0  0  0

+   -3.3596   -0.2746   -0.0057 O   0  0  0

+    1.4527    0.9324    0.0001 C   0  0  0

+    1.7283   -1.7618   -0.0011 Cl  0  0  0

+    3.1877    0.9909   -0.0009 Cl  0  0  0

+   -1.2043    2.9678    0.0000 H   0  0  0

+    1.2214    3.0350    0.0000 H   0  0  0

+   -2.6904    2.6286    0.0000 H   0  0  0

+   -4.1361    2.9667    0.0000 H   0  0  0

+   -4.4742    1.5210    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  5 11  1  0

+ 10 12  1  0

+  7 10  1  0

+  3 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91259-16-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+   -0.6723   -0.9590   -0.0019 C   0  0  0

+   -1.7602   -0.0568   -0.0017 C   0  0  0

+    0.6567   -0.4889   -0.0012 C   0  0  0

+   -0.9241   -2.3500    0.0032 C   0  0  0

+   -1.5439    1.3366   -0.0003 C   0  0  0

+   -3.0805   -0.5611   -0.0024 C   0  0  0

+    0.9169    0.9611    0.0002 C   0  0  0

+    1.7057   -1.4022   -0.0014 C   0  0  0

+    0.1552   -3.2404    0.0031 C   0  0  0

+   -2.2589   -2.8223    0.0078 C   0  0  0

+   -0.1670    1.8602   -0.0001 C   0  0  0

+   -2.6350    2.1986    0.0003 C   0  0  0

+   -3.2982   -1.9602   -0.0030 C   0  0  0

+   -4.1552    0.3354   -0.0022 C   0  0  0

+    2.2217    1.4541    0.0008 C   0  0  0

+    1.4477   -2.7621   -0.0023 C   0  0  0

+    3.1046   -0.9176   -0.0013 N   0  3  0

+    0.0761    3.2336    0.0017 C   0  0  0

+   -3.9242    1.6936   -0.0004 C   0  0  0

+    2.4402    2.8141    0.0021 C   0  0  0

+    3.6799   -0.7174   -1.0560 O   0  0  0

+    3.6802   -0.7192    1.0536 O   0  5  0

+    1.3724    3.6999    0.0024 C   0  0  0

+   -0.0194   -4.2719    0.0000 H   0  0  0

+   -2.4423   -3.8522    0.0000 H   0  0  0

+   -2.4811    3.2333    0.0000 H   0  0  0

+   -4.2765   -2.3307    0.0000 H   0  0  0

+   -5.1366   -0.0268    0.0000 H   0  0  0

+    3.0322    0.7927    0.0000 H   0  0  0

+    2.2465   -3.4376    0.0000 H   0  0  0

+   -0.7238    3.9078    0.0000 H   0  0  0

+   -4.7357    2.3538    0.0000 H   0  0  0

+    3.4194    3.1821    0.0000 H   0  0  0

+    1.5531    4.7303    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+ 15 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 23 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1165-39-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+   -0.3886   -0.3850    0.3263 C   0  0  0

+   -1.7544   -0.1899    0.3510 C   0  0  0

+    0.4724    0.7228    0.1688 C   0  0  0

+    0.1300   -1.6307    0.4738 O   0  0  0

+   -2.2957    1.0855    0.2379 C   0  0  0

+   -2.9097   -1.1587    0.5004 C   0  0  0

+    1.8657    0.5214    0.0866 C   0  0  0

+   -0.0758    2.0183    0.0848 C   0  0  0

+    1.3612   -1.8773   -0.0429 C   0  0  0

+   -3.6542    1.0470    0.2631 O   0  0  0

+   -1.4431    2.1868    0.1150 C   0  0  0

+   -4.0942   -0.1967    0.8293 C   0  0  0

+   -3.3023   -1.6622   -0.8760 C   0  0  0

+    2.3361   -0.7818    0.0080 C   0  0  0

+    2.8126    1.6882    0.0783 C   0  0  0

+    0.7400    3.0962   -0.0250 O   0  0  0

+    1.6435   -2.9580   -0.5260 O   0  0  0

+   -5.1361   -0.7300   -0.0104 O   0  0  0

+   -4.5693   -1.3637   -1.0612 C   0  0  0

+    3.7810   -1.0418   -0.0370 C   0  0  0

+    4.2052    1.2511    0.5359 C   0  0  0

+    0.6088    3.5788   -1.3636 C   0  0  0

+    4.5905    0.0435   -0.1866 O   0  0  0

+    4.2312   -2.1674    0.0549 O   0  0  0

+   -2.1712   -1.8714    0.0000 H   0  0  0

+   -1.8377    3.1342    0.0000 H   0  0  0

+   -4.8665    0.4791    0.0000 H   0  0  0

+   -2.9614   -2.6302    0.0000 H   0  0  0

+    3.2404    2.6210    0.0000 H   0  0  0

+    1.9409    2.2297    0.0000 H   0  0  0

+   -5.0936   -2.2459    0.0000 H   0  0  0

+    5.2259    1.3582    0.0000 H   0  0  0

+    4.3075    2.2723    0.0000 H   0  0  0

+    1.5991    3.8480    0.0000 H   0  0  0

+    0.3396    4.5691    0.0000 H   0  0  0

+   -0.3815    3.3096    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  8  2  0

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+  8 11  1  0

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+ 15 29  1  0

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+ 19 31  1  0

+ 21 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+ 22 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+790-60-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 33                          1 V2000

+   -0.9451   -2.0364   -0.0004 C   0  0  0

+   -2.2327   -1.6231   -0.0002 C   0  0  0

+    0.1237   -1.1136   -0.0008 C   0  0  0

+   -1.9537   -2.9690    0.0012 O   0  0  0

+   -2.5849   -0.2580   -0.0006 C   0  0  0

+   -0.1732    0.3239   -0.0012 C   0  0  0

+    1.4469   -1.5517   -0.0004 C   0  0  0

+   -1.5809    0.7398   -0.0012 C   0  0  0

+   -3.9341    0.1346    0.0007 C   0  0  0

+    0.8519    1.2538   -0.0010 C   0  0  0

+    2.4828   -0.6167   -0.0004 C   0  0  0

+   -1.9410    2.0874   -0.0004 C   0  0  0

+   -4.2537    1.4600    0.0012 C   0  0  0

+    2.1803    0.8175   -0.0005 C   0  0  0

+    3.8331   -1.0243    0.0005 C   0  0  0

+   -3.2627    2.4351    0.0009 C   0  0  0

+    3.2485    1.7362    0.0001 C   0  0  0

+    4.8161   -0.0866    0.0011 C   0  0  0

+    4.5277    1.2772    0.0010 C   0  0  0

+    1.6622   -2.5755    0.0000 H   0  0  0

+   -4.6909   -0.5877    0.0000 H   0  0  0

+    0.6341    2.2770    0.0000 H   0  0  0

+   -1.2027    2.8286    0.0000 H   0  0  0

+   -5.2596    1.7475    0.0000 H   0  0  0

+    4.0760   -2.0419    0.0000 H   0  0  0

+   -3.5317    3.4461    0.0000 H   0  0  0

+    3.0582    2.7649    0.0000 H   0  0  0

+    5.8154   -0.3961    0.0000 H   0  0  0

+    5.3160    1.9649    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 14 17  2  0

+ 15 18  1  0

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+  2  4  1  0

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+ 13 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+470-90-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 34                          1 V2000

+    1.9113    0.4074    0.1096 P   0  0  0

+    1.2316   -0.5181   -1.0189 O   0  0  0

+    3.0587    1.3161   -0.5610 O   0  0  0

+    0.7919    1.3576    0.7702 O   0  0  0

+    2.5102   -0.4505    1.1563 O   0  0  0

+    0.3327   -1.3160   -0.3837 C   0  0  0

+    3.6793    2.0466    0.4989 C   0  0  0

+    0.5234    0.8355    2.0730 C   0  0  0

+   -1.0658   -0.8641   -0.2117 C   0  0  0

+    0.7109   -2.5047    0.0838 C   0  0  0

+    4.7855    2.9351   -0.0735 C   0  0  0

+   -0.5382    1.6975    2.7591 C   0  0  0

+   -1.5564    0.2006   -0.9695 C   0  0  0

+   -1.9008   -1.5041    0.7045 C   0  0  0

+    2.3740   -2.9908   -0.0241 Cl  0  0  0

+   -2.8625    0.6176   -0.8042 C   0  0  0

+   -0.5269    0.9991   -2.1168 Cl  0  0  0

+   -3.2036   -1.0787    0.8609 C   0  0  0

+   -3.6839   -0.0182    0.1107 C   0  0  0

+   -5.3246    0.5115    0.3139 Cl  0  0  0

+    3.4740    2.9807    0.0000 H   0  0  0

+    2.7513    2.2776    0.0000 H   0  0  0

+   -0.0268    0.0533    0.0000 H   0  0  0

+    1.3417    0.3405    0.0000 H   0  0  0

+    0.0427   -3.1889    0.0000 H   0  0  0

+    5.3844    2.1895    0.0000 H   0  0  0

+    5.5311    3.5340    0.0000 H   0  0  0

+    4.1866    3.6807    0.0000 H   0  0  0

+    0.0646    2.4399    0.0000 H   0  0  0

+   -1.2806    2.3003    0.0000 H   0  0  0

+   -1.1410    0.9551    0.0000 H   0  0  0

+   -1.7398   -2.4468    0.0000 H   0  0  0

+   -3.0289    1.5594    0.0000 H   0  0  0

+   -3.8418   -1.7910    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 12 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 14 32  1  0

+ 16 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108342-09-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+   -0.5756   -0.2874   -0.4413 C   0  0  1

+   -1.8928    0.3096   -0.0172 C   0  0  0

+    0.4874    0.0199    0.6153 C   0  0  0

+   -0.7201   -1.7425   -0.5819 N   0  0  0

+   -2.2118    1.5607   -0.3840 O   0  0  0

+   -2.6616   -0.3381    0.6531 O   0  0  0

+    1.7678   -0.5604    0.2029 N   0  0  0

+    2.6613    0.1034    0.0467 N   0  3  0

+    3.5548    0.7671   -0.1096 N   0  5  0

+   -0.5107    0.6118    0.0000 H   0  0  0

+    1.0775    0.7016    0.0000 H   0  0  0

+    0.0014    0.7793    0.0000 H   0  0  0

+   -1.5416   -2.1139    0.0000 H   0  0  0

+    0.0123   -2.2682    0.0000 H   0  0  0

+   -2.4346    2.4343    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  2  6  2  0

+  3  7  1  0

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+  1 10  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+122-04-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.9701   -0.3094   -0.0013 C   0  0  0

+   -2.4344   -0.4710   -0.0011 C   0  0  0

+   -0.4044    0.9692   -0.0002 C   0  0  0

+   -0.1394   -1.4334    0.0032 C   0  0  0

+   -2.9220   -1.5818   -0.0020 O   0  0  0

+   -3.4621    0.9281    0.0006 Cl  0  0  0

+    0.9669    1.1125    0.0000 C   0  0  0

+    1.2306   -1.2741    0.0033 C   0  0  0

+    1.7831   -0.0054   -0.0009 C   0  0  0

+    3.2542    0.1570   -0.0006 N   0  3  0

+    3.9753   -0.8246   -0.0014 O   0  0  0

+    3.7438    1.2723    0.0003 O   0  5  0

+   -1.0152    1.8084    0.0000 H   0  0  0

+   -0.5525   -2.3856    0.0000 H   0  0  0

+    1.3883    2.0611    0.0000 H   0  0  0

+    1.8487   -2.1079    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 12  1  0

+  8  9  2  0

+  3 13  1  0

+  4 14  1  0

+  7 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57-92-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 79 81                          1 V2000

+   -1.4494    1.0354   -0.0738 C   0  0  1

+    0.0279    0.5974    0.0356 C   0  0  2

+   -1.4846    1.9253   -1.3364 C   0  0  2

+   -2.2732   -0.1143   -0.2782 O   0  0  0

+    0.4220    0.5898    1.4092 O   0  0  0

+    0.7682    1.6158   -0.6719 O   0  0  0

+   -0.0244    1.9196   -1.8404 C   0  0  1

+   -1.9161    3.3254   -0.9837 C   0  0  0

+   -2.3561    1.3643   -2.3202 O   0  0  0

+   -2.8584   -0.4331    0.9859 C   0  0  1

+    1.7143   -0.0176    1.4648 C   0  0  2

+    0.1523    0.8101   -2.8790 C   0  0  0

+   -2.9102    3.7948   -1.4833 O   0  0  0

+   -4.2724    0.1483    1.0545 C   0  0  2

+   -2.9105   -1.8499    1.1419 O   0  0  0

+    2.7421    0.9097    0.8132 C   0  0  2

+    1.6836   -1.3513    0.7157 C   0  0  1

+   -5.1090   -0.4367   -0.0891 C   0  0  1

+   -4.2083    1.6094    0.9165 N   0  0  0

+   -3.5570   -2.3874   -0.0103 C   0  0  2

+    4.1257    0.2594    0.8727 C   0  0  1

+    2.7715    2.1868    1.5304 N   0  0  0

+    3.0672   -2.0016    0.7752 C   0  0  2

+    0.7237   -2.2175    1.3243 O   0  0  0

+   -5.0281   -1.9660   -0.0232 C   0  0  2

+   -6.4695   -0.0249    0.0571 O   0  0  0

+   -4.6565    2.1744    2.1962 C   0  0  0

+   -3.4642   -3.9143    0.0187 C   0  0  0

+    4.0950   -1.0743    0.1236 C   0  0  2

+    5.0857    1.1255    0.2640 O   0  0  0

+    2.9194    3.3630    0.8342 C   0  0  0

+    3.0385   -3.2473    0.0755 O   0  0  0

+   -5.6742   -2.5268   -1.1678 O   0  0  0

+   -2.1008   -4.3117   -0.1407 O   0  0  0

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+    7.2870   -3.6327    0.0000 H   0  0  0

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+ 40 79  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+58336-35-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+    1.3865   -0.0269   -0.1322 C   0  0  0

+    0.1906   -0.7489   -0.2278 C   0  0  0

+    1.3256    1.3488    0.0558 C   0  0  0

+    2.5495   -0.7672   -0.2501 N   0  0  0

+   -1.0320   -0.1295   -0.0969 C   0  0  0

+    0.3003   -2.2313   -0.4917 C   0  0  0

+    0.1216    1.9826    0.2027 C   0  0  0

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+    2.5058   -1.8962    0.6756 C   0  0  0

+    3.7154    0.0224    0.1460 C   0  0  0

+   -1.0726    1.2601    0.1353 C   0  0  0

+   -2.1853   -0.8267   -0.1858 O   0  0  0

+    1.3070   -2.8088    0.5031 C   0  0  0

+    3.7082    1.3795   -0.5609 C   0  0  0

+   -2.3702    1.9162    0.2949 C   0  0  0

+   -3.3791   -0.2294   -0.0462 C   0  0  0

+   -3.4915    1.1539    0.1997 C   0  0  0

+   -4.3919   -0.9001   -0.1352 O   0  0  0

+   -0.7257   -2.1030    0.0000 H   0  0  0

+   -0.0275   -3.2119    0.0000 H   0  0  0

+    0.0908    3.0161    0.0000 H   0  0  0

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+    2.9282   -2.8399    0.0000 H   0  0  0

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+    0.6780   -3.6295    0.0000 H   0  0  0

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+    4.1264    2.3251    0.0000 H   0  0  0

+   -2.4368    2.9480    0.0000 H   0  0  0

+   -4.4242    1.6002    0.0000 H   0  0  0

+  1  2  2  0

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+ 15 32  1  0

+ 17 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-85-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.5978   -0.0501   -0.0018 C   0  0  0

+   -0.7365   -0.6491   -0.0011 C   0  0  0

+    0.7506    1.4492    0.0002 C   0  0  0

+    1.6799   -0.8311    0.0014 C   0  0  0

+   -1.7203    0.0609    0.0010 O   0  0  0

+   -0.8429   -1.6926    0.0000 H   0  0  0

+    1.7941    1.3429    0.0000 H   0  0  0

+    0.8569    2.4927    0.0000 H   0  0  0

+   -0.2929    1.5555    0.0000 H   0  0  0

+    1.5735   -1.8746    0.0000 H   0  0  0

+    2.6368   -0.4015    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  5  2  0

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+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+132742-04-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    0.5437    0.0178    0.0482 C   0  0  0

+   -0.7552    0.5565    0.0345 C   0  0  0

+    1.6606    0.8790    0.0938 C   0  0  0

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+    3.1652   -1.1138    0.0938 C   0  0  0

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+   -3.3648    1.6196    0.0085 C   0  0  0

+   -4.3558   -0.6481   -0.0784 N   0  3  0

+    4.5501   -1.7087    0.1599 C   0  0  0

+    5.3700    0.6175   -0.1637 C   0  0  0

+   -5.2622   -0.4201   -0.8594 O   0  0  0

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+   -0.2581   -3.2665    0.0000 H   0  0  0

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+   -2.4574    3.5338    0.0000 H   0  0  0

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+    5.3629   -2.3807    0.0000 H   0  0  0

+    6.2108    1.2541    0.0000 H   0  0  0

+    6.0663   -1.7256    0.0000 H   0  0  0

+    6.5342   -0.4821    0.0000 H   0  0  0

+  1  2  1  0

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+ 17 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 23 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2782-57-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+    0.0001   -1.7244   -0.0020 C   0  0  0

+   -1.1497   -1.0593   -0.0013 N   0  0  0

+    1.1496   -1.0594   -0.0015 N   0  0  0

+    0.0000   -3.0774    0.0024 O   0  0  0

+   -1.1473    0.2633   -0.0001 C   0  0  0

+    1.1473    0.2634   -0.0003 C   0  0  0

+    0.0001    0.9244    0.0004 N   0  0  0

+   -2.6496    1.1333    0.0003 Cl  0  0  0

+    2.6496    1.1334    0.0004 Cl  0  0  0

+   -0.0001   -4.0734    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  5  7  1  0

+  5  8  1  0

+  6  9  1  0

+  6  7  2  0

+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+72-48-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.8330    0.2677    0.0852 C   0  0  0

+   -0.5634   -1.1172    0.0625 C   0  0  0

+    0.2794    1.2270    0.2231 C   0  0  0

+   -2.1474    0.7176   -0.0285 C   0  0  0

+    0.8299   -1.5913    0.1766 C   0  0  0

+   -1.6100   -2.0240   -0.0681 C   0  0  0

+    1.6681    0.7550    0.0280 C   0  0  0

+    0.0578    2.3913    0.4933 O   0  0  0

+   -3.1867   -0.2114   -0.1644 C   0  0  0

+   -2.4182    2.0463   -0.0073 O   0  0  0

+    1.9376   -0.6257    0.0054 C   0  0  0

+    1.0643   -2.7613    0.4082 O   0  0  0

+   -2.9127   -1.5685   -0.1760 C   0  0  0

+    2.7084    1.6638   -0.1340 C   0  0  0

+   -4.4689    0.2203   -0.2761 O   0  0  0

+    3.2425   -1.0707   -0.1787 C   0  0  0

+    4.0012    1.2042   -0.3161 C   0  0  0

+    4.2662   -0.1531   -0.3386 C   0  0  0

+   -1.4152   -3.0433    0.0000 H   0  0  0

+   -2.6254    3.0632    0.0000 H   0  0  0

+   -3.6951   -2.2503    0.0000 H   0  0  0

+    2.5142    2.6832    0.0000 H   0  0  0

+   -5.4524    0.5514    0.0000 H   0  0  0

+    3.4498   -2.0876    0.0000 H   0  0  0

+    4.7875    1.8815    0.0000 H   0  0  0

+    5.2501   -0.4831    0.0000 H   0  0  0

+  1  2  1  0

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+ 13 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+162050-09-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.0931    0.0216    0.0055 C   0  0  0

+    0.7505   -1.1585    0.0051 O   0  0  0

+    1.0388    1.0306    0.0024 C   0  0  0

+   -1.3072    0.1939    0.0032 C   0  0  0

+    2.0706   -0.9339    0.0019 C   0  0  0

+    2.2928    0.4006    0.0001 C   0  0  0

+    0.7346    2.7397    0.0010 Cl  0  0  0

+   -2.2144   -1.0094    0.0006 C   0  0  0

+   -1.7816    1.3121    0.0034 O   0  0  0

+    3.1192   -1.9787    0.0000 N   0  3  0

+    3.8404    1.1870   -0.0041 Cl  0  0  0

+   -4.0890   -0.4168   -0.0021 Br  0  0  0

+    2.8060   -3.1558    0.0010 O   0  0  0

+    4.2951   -1.6613   -0.0024 O   0  5  0

+   -2.6399   -1.9637    0.0000 H   0  0  0

+   -1.3143   -1.5401    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 13  2  0

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+  5  6  2  0

+  8 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+959-23-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    0.2496    1.3526   -0.0038 C   0  0  0

+   -0.9326    0.4910   -0.0033 C   0  0  0

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+ 11  8  2  0

+ 12  8  1  0

+ 13  9  2  0

+ 14 11  1  0

+ 15 12  2  0

+ 16 13  1  0

+ 17 14  2  0

+ 18 16  1  0

+ 10 13  1  0

+ 15 17  1  0

+  2 19  1  0

+  5 20  1  0

+  6 21  1  0

+  7 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6393-01-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -1.1765    0.7340    0.0016 C   0  0  0

+   -1.2207   -0.6537    0.0006 C   0  0  0

+    0.0411    1.3861    0.0016 C   0  0  0

+   -2.4569    1.5288   -0.0035 C   0  0  0

+   -0.0408   -1.3861   -0.0004 C   0  0  0

+   -2.4549   -1.3146    0.0010 N   0  0  0

+    1.2207    0.6539    0.0006 C   0  0  0

+    1.1764   -0.7342   -0.0004 C   0  0  0

+    2.4548    1.3148    0.0002 N   0  0  0

+    2.4568   -1.5290   -0.0015 C   0  0  0

+    0.0743    2.4271    0.0000 H   0  0  0

+   -1.9076    2.4137    0.0000 H   0  0  0

+   -3.3418    2.0781    0.0000 H   0  0  0

+   -3.0062    0.6439    0.0000 H   0  0  0

+   -0.0740   -2.4271    0.0000 H   0  0  0

+   -3.3398   -0.7652    0.0000 H   0  0  0

+   -2.4882   -2.3556    0.0000 H   0  0  0

+    3.3397    0.7655    0.0000 H   0  0  0

+    2.4881    2.3558    0.0000 H   0  0  0

+    1.9075   -2.4139    0.0000 H   0  0  0

+    3.3417   -2.0783    0.0000 H   0  0  0

+    3.0061   -0.6441    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  8 10  1  0

+  7  8  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+612-23-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.2559    0.6961   -0.4569 C   0  0  0

+    0.7304   -0.5331   -0.0393 C   0  0  0

+    1.0855    1.8019   -0.4325 C   0  0  0

+   -1.1637    0.8296   -0.9447 C   0  0  0

+    2.0345   -0.6568    0.4028 C   0  0  0

+   -0.1576   -1.7171   -0.0658 N   0  3  0

+    2.3892    1.6782    0.0095 C   0  0  0

+   -2.2422    1.2235    0.4454 Cl  0  0  0

+    2.8636    0.4487    0.4276 C   0  0  0

+   -0.4229   -2.3026    0.9687 O   0  0  0

+   -0.6229   -2.1058   -1.1222 O   0  5  0

+    0.6859    2.7057    0.0000 H   0  0  0

+   -1.8645    0.1329    0.0000 H   0  0  0

+   -0.8301   -0.1006    0.0000 H   0  0  0

+    2.4342   -1.5606    0.0000 H   0  0  0

+    2.9861    2.4657    0.0000 H   0  0  0

+    3.8425    0.3131    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  2  0

+  6 11  1  0

+  7  9  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  7 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99346-49-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+   -4.2424   -0.9427   -0.3564 N   0  0  0

+   -5.1849    0.0173   -0.4567 C   0  0  0

+   -3.0945   -0.6937    0.3014 C   0  0  0

+   -4.9404    1.3255    0.1575 C   0  0  0

+   -6.2254   -0.2003   -1.0495 O   0  0  0

+   -2.8662    0.5050    0.8668 N   0  0  0

+   -2.2515   -1.5659    0.3860 O   0  0  0

+   -3.8166    1.5298    0.7866 N   0  0  0

+    8.3769   -0.9389   -0.0778 C   0  0  0

+    7.3080    0.1498   -0.1916 C   0  0  0

+    9.5237   -0.4218    0.6807 N   0  0  0

+    7.8537    1.2844   -0.8676 O   0  0  0

+   -4.5126   -1.8467    0.0000 H   0  0  0

+   -5.6059    1.9943    0.0000 H   0  0  0

+   -1.9594    0.7655    0.0000 H   0  0  0

+    7.6308   -1.5164    0.0000 H   0  0  0

+    8.8629   -1.7476    0.0000 H   0  0  0

+    6.5105    0.6539    0.0000 H   0  0  0

+    6.7154   -0.5843    0.0000 H   0  0  0

+   10.2896   -0.9728    0.0000 H   0  0  0

+    9.6179    0.5170    0.0000 H   0  0  0

+    8.2626    2.1347    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  5  2  0

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+  9 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+844-26-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    1.3496    0.1734    0.9185 C   0  0  0

+   -0.0289    0.2807    2.0106 S   0  0  0

+    1.7856    1.3010    0.2386 C   0  0  0

+    2.0003   -1.0326    0.7433 C   0  0  0

+   -1.3379   -0.0788    0.8872 C   0  0  0

+    0.0811   -0.9729    2.6706 O   0  0  0

+    2.8721    1.2141   -0.6208 C   0  0  0

+    1.1493    2.4897    0.4135 O   0  0  0

+    3.0833   -1.1179   -0.1138 C   0  0  0

+   -2.2250    0.9193    0.5136 C   0  0  0

+   -1.4776   -1.3542    0.3738 C   0  0  0

+    3.5171    0.0041   -0.7972 C   0  0  0

+    3.4201    2.6233   -1.4737 Cl  0  0  0

+    3.8989   -2.6348   -0.3318 Cl  0  0  0

+   -3.2557    0.6335   -0.3717 C   0  0  0

+   -2.0860    2.1757    1.0138 O   0  0  0

+   -2.5049   -1.6375   -0.5082 C   0  0  0

+   -3.3952   -0.6447   -0.8785 C   0  0  0

+   -4.3685    1.8805   -0.8412 Cl  0  0  0

+   -2.6777   -3.2406   -1.1515 Cl  0  0  0

+    1.4545   -1.8707    0.0000 H   0  0  0

+    0.6773    3.3715    0.0000 H   0  0  0

+   -0.7161   -2.0026    0.0000 H   0  0  0

+    4.5154    0.0645    0.0000 H   0  0  0

+   -1.9760    3.1698    0.0000 H   0  0  0

+   -4.3473   -0.9509    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

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+  9 12  2  0

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+  4 21  1  0

+  8 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 16 25  1  0

+ 18 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+25956-17-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 48                          1 V2000

+   -4.2813    0.8386    0.4323 C   0  0  0

+   -5.3885    1.4469    1.0723 C   0  0  0

+   -3.8178   -0.4642    0.9082 C   0  0  0

+   -3.6590    1.4879   -0.6399 C   0  0  0

+   -5.8390    2.6987    0.6200 C   0  0  0

+   -6.0164    0.7900    2.1455 C   0  0  0

+   -2.7582   -1.0815    0.3213 N   0  0  0

+   -4.4878   -1.0602    1.9796 C   0  0  0

+   -4.1256    2.6995   -1.0568 C   0  0  0

+   -5.2070    3.3057   -0.4226 C   0  0  0

+   -5.5737   -0.4211    2.5757 C   0  0  0

+   -1.8048   -1.5569    1.0487 N   0  0  0

+   -4.0795   -2.2687    2.4420 O   0  0  0

+   -5.7756    4.8751   -0.9870 S   0  0  0

+   -0.7410   -2.1766    0.4596 C   0  0  0

+   -5.0532    5.8406   -0.2352 O   0  0  0

+   -5.8024    4.7888   -2.4051 O   0  0  0

+   -7.2278    5.0157   -0.5537 O   0  0  0

+    0.2984   -2.6953    1.2468 C   0  0  0

+   -0.6831   -2.3035   -0.9310 C   0  0  0

+    1.3730   -3.3221    0.6382 C   0  0  0

+    0.2510   -2.5827    2.5990 O   0  0  0

+    0.3946   -2.9307   -1.5194 C   0  0  0

+    1.4205   -3.4358   -0.7387 C   0  0  0

+    1.4362   -3.1991    3.1065 C   0  0  0

+    0.4559   -3.0675   -3.0190 C   0  0  0

+    2.7919   -4.2343   -1.5045 S   0  0  0

+    2.3063   -5.4936   -1.9492 O   0  0  0

+    3.4008   -3.2499   -2.3288 O   0  0  0

+    3.8058   -4.5443   -0.4126 O   0  0  0

+   15.2415    3.1252    0.1884 Na  0  3  0

+   23.5454    5.4938    0.8481 Na  0  3  0

+   -2.7555    1.3064    0.0000 H   0  0  0

+   -6.7363    2.9088    0.0000 H   0  0  0

+   -6.9184    0.9787    0.0000 H   0  0  0

+   -3.4290    3.3028    0.0000 H   0  0  0

+   -6.2817   -1.0110    0.0000 H   0  0  0

+   -3.7845   -3.1418    0.0000 H   0  0  0

+   -1.3662   -2.9221    0.0000 H   0  0  0

+    2.0663   -2.7150    0.0000 H   0  0  0

+    1.0110   -4.0167    0.0000 H   0  0  0

+    2.2538   -3.6243    0.0000 H   0  0  0

+    1.8614   -2.3815    0.0000 H   0  0  0

+   -0.3851   -3.4443    0.0000 H   0  0  0

+    0.8327   -3.9085    0.0000 H   0  0  0

+    1.2969   -2.6907    0.0000 H   0  0  0

+   -8.1451    5.1045    0.0000 H   0  0  0

+    4.6871   -4.8137    0.0000 H   0  0  0

+  1  2  1  0

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+ 26 44  1  0

+ 26 45  1  0

+ 26 46  1  0

+ 18 47  1  0

+ 30 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2415-85-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+   -0.2232   -1.2169    0.1123 N   0  0  0

+   -1.2965   -0.4031    0.0670 C   0  0  0

+    1.0668   -0.6773    0.0586 C   0  0  0

+   -2.6827   -0.9882   -0.0185 C   0  0  0

+   -1.1468    0.8002    0.0951 O   0  0  0

+    2.1690   -1.5170   -0.0308 C   0  0  0

+    1.2470    0.6996    0.0889 C   0  0  0

+   -3.6967    0.1260   -0.0556 C   0  0  0

+    3.4411   -0.9811   -0.0841 C   0  0  0

+    2.5212    1.2290    0.0352 C   0  0  0

+   -5.1665   -0.1955   -0.1414 C   0  0  0

+   -3.3315    1.2764   -0.0166 O   0  0  0

+    3.6174    0.3898   -0.0485 C   0  0  0

+    5.0066    0.9709   -0.1063 C   0  0  0

+   -0.3539   -2.2466    0.0000 H   0  0  0

+   -3.5242   -1.5958    0.0000 H   0  0  0

+   -2.1738   -1.8928    0.0000 H   0  0  0

+    2.0384   -2.5467    0.0000 H   0  0  0

+    0.4230    1.3307    0.0000 H   0  0  0

+    4.2674   -1.6092    0.0000 H   0  0  0

+    2.6555    2.2582    0.0000 H   0  0  0

+   -5.3883    0.8185    0.0000 H   0  0  0

+   -6.1805   -0.4173    0.0000 H   0  0  0

+   -4.9447   -1.2095    0.0000 H   0  0  0

+    5.4071    0.0134    0.0000 H   0  0  0

+    5.9641    1.3714    0.0000 H   0  0  0

+    4.6061    1.9284    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

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+  7  3  1  0

+  8  4  1  0

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+  1 15  1  0

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+ 11 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13360-63-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+    0.0192   -0.4832    0.0000 C   0  0  0

+   -1.2413    0.3841    0.0000 C   0  0  0

+    1.2076    0.3803    0.0000 N   0  0  0

+   -2.4791   -0.5152    0.0000 C   0  0  0

+    2.3762   -0.5099    0.0000 C   0  0  0

+   -3.7396    0.3520    0.0000 C   0  0  0

+    3.6560    0.3286    0.0000 C   0  0  0

+   -0.7339   -1.3490    0.0000 H   0  0  0

+    0.7943   -1.3293    0.0000 H   0  0  0

+   -0.4882    1.2499    0.0000 H   0  0  0

+   -2.0164    1.2303    0.0000 H   0  0  0

+    1.2206    1.5277    0.0000 H   0  0  0

+   -3.2322   -1.3810    0.0000 H   0  0  0

+   -1.7040   -1.3614    0.0000 H   0  0  0

+    1.5821   -1.3383    0.0000 H   0  0  0

+    3.1095   -1.3925    0.0000 H   0  0  0

+   -3.0892    1.2974    0.0000 H   0  0  0

+   -4.6850    1.0024    0.0000 H   0  0  0

+   -4.3900   -0.5934    0.0000 H   0  0  0

+    4.2849   -0.6312    0.0000 H   0  0  0

+    4.6158    0.9575    0.0000 H   0  0  0

+    3.0271    1.2884    0.0000 H   0  0  0

+  1  2  1  0

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+  6 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  7 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2645-07-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -0.1870   -0.6494   -0.0045 C   0  0  0

+   -1.1979   -1.6121   -0.0037 C   0  0  0

+   -0.5221    0.7054   -0.0031 C   0  0  0

+    1.2324   -1.0631   -0.0006 C   0  0  0

+   -2.5201   -1.2193   -0.0016 C   0  0  0

+   -1.8487    1.0848   -0.0009 C   0  0  0

+    2.2060   -0.1312   -0.0014 N   0  0  0

+    1.5212   -2.2438    0.0032 O   0  0  0

+   -2.8455    0.1256   -0.0001 C   0  0  0

+    3.6124   -0.5412    0.0024 C   0  0  0

+   -4.2665    0.5399    0.0017 N   0  3  0

+    4.4923    0.6823    0.0007 C   0  0  0

+   -4.5560    1.7230    0.0029 O   0  0  0

+   -5.1464   -0.3023    0.0019 O   0  5  0

+    5.8279    0.5484    0.0036 O   0  0  0

+    3.9955    1.7837   -0.0033 O   0  0  0

+   -0.9555   -2.6195    0.0000 H   0  0  0

+    0.2237    1.4248    0.0000 H   0  0  0

+   -3.2714   -1.9329    0.0000 H   0  0  0

+   -2.0988    2.0903    0.0000 H   0  0  0

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+  6  9  2  0

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+  3 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+60692-90-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 35                          1 V2000

+   -0.1154   -0.3448   -0.1046 C   0  0  0

+   -0.0182   -1.7190   -0.1918 C   0  0  0

+    1.0786    0.5303   -0.0864 C   0  0  0

+   -1.4015    0.2500   -0.0238 C   0  0  0

+    1.3392   -2.3787   -0.2718 C   0  0  0

+   -1.1609   -2.5147   -0.2068 C   0  0  0

+    2.3697    0.0150   -0.1550 C   0  0  0

+    0.8996    1.9145    0.0029 C   0  0  0

+   -2.5523   -0.5728   -0.0357 C   0  0  0

+   -1.5483    1.6418    0.0681 C   0  0  0

+    2.5826   -1.4771   -0.2520 C   0  0  0

+    2.0685   -2.1026    0.9256 O   0  0  0

+   -2.4049   -1.9671   -0.1366 C   0  0  0

+    3.4587    0.8612   -0.1358 C   0  0  0

+    1.9942    2.7524    0.0214 C   0  0  0

+   -3.8241    0.0210    0.0447 C   0  0  0

+   -2.7956    2.1840    0.1447 C   0  0  0

+    3.2730    2.2297   -0.0475 C   0  0  0

+   -3.9301    1.3753    0.1329 C   0  0  0

+    1.2920   -3.4220    0.0000 H   0  0  0

+   -1.0600   -3.5541    0.0000 H   0  0  0

+   -0.0645    2.3158    0.0000 H   0  0  0

+   -0.7062    2.2595    0.0000 H   0  0  0

+    3.5882   -1.7588    0.0000 H   0  0  0

+   -3.2483   -2.5830    0.0000 H   0  0  0

+    4.4255    0.4664    0.0000 H   0  0  0

+    1.8561    3.7876    0.0000 H   0  0  0

+   -4.6824   -0.5739    0.0000 H   0  0  0

+   -2.9047    3.2226    0.0000 H   0  0  0

+    4.0988    2.8690    0.0000 H   0  0  0

+   -4.8764    1.8170    0.0000 H   0  0  0

+  1  2  2  0

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+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+54-31-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -0.0006    1.3294   -0.0334 C   0  0  0

+   -0.6963    0.1090   -0.0316 C   0  0  0

+    1.3974    1.3273   -0.0323 C   0  0  0

+   -0.7392    2.6030   -0.0424 C   0  0  0

+    0.0116   -1.0854   -0.0288 C   0  0  0

+   -2.0847    0.0973   -0.0321 N   0  0  0

+    2.0827    0.1328   -0.0296 C   0  0  0

+   -0.0742    3.7686    0.0831 O   0  0  0

+   -1.9485    2.6033   -0.1630 O   0  0  0

+    1.3930   -1.0710   -0.0279 C   0  0  0

+   -2.8064   -1.1775   -0.0303 C   0  0  0

+    3.8447    0.1334   -0.0283 S   0  0  0

+    2.2713   -2.5684   -0.0238 Cl  0  0  0

+   -4.2903   -0.9147   -0.0313 C   0  0  0

+    4.3390   -0.6540    1.3421 N   0  0  0

+    4.2318   -0.6991   -1.1129 O   0  0  0

+    4.2302    1.4900    0.1456 O   0  0  0

+   -5.0645   -0.7792   -1.1230 C   0  0  0

+   -5.0652   -0.7816    1.0575 O   0  0  0

+   -6.3814   -0.5452   -0.6648 C   0  0  0

+   -6.3339   -0.5553    0.6794 C   0  0  0

+    1.9185    2.2254    0.0000 H   0  0  0

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+   -3.1019   -2.1729    0.0000 H   0  0  0

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+    5.3766   -0.6156    0.0000 H   0  0  0

+   -5.2448   -1.8017    0.0000 H   0  0  0

+   -7.4005   -0.3464    0.0000 H   0  0  0

+   -6.5331   -1.5743    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+ 15 28  1  0

+ 15 29  1  0

+ 18 30  1  0

+ 20 31  1  0

+ 21 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+89415-69-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    0.6688   -0.3331   -0.0007 C   0  0  0

+   -0.6688    0.3331    0.0001 C   0  0  0

+    1.7904    0.4100    0.0002 O   0  0  0

+    0.7433   -1.5433    0.0029 O   0  0  0

+   -1.7904   -0.4100   -0.0008 O   0  0  0

+   -0.7433    1.5433    0.0016 O   0  0  0

+    3.0901   -0.2373   -0.0006 C   0  0  0

+   -3.0901    0.2373    0.0000 C   0  0  0

+    4.1897    0.8266    0.0007 C   0  0  0

+   -4.1897   -0.8266   -0.0012 C   0  0  0

+    5.9495   -0.0498   -0.0004 Br  0  0  0

+   -5.9495    0.0498   -0.0002 Br  0  0  0

+    2.4976   -1.1510    0.0000 H   0  0  0

+    3.9309   -0.9293    0.0000 H   0  0  0

+   -2.4976    1.1510    0.0000 H   0  0  0

+   -3.9309    0.9293    0.0000 H   0  0  0

+    4.7822    1.7403    0.0000 H   0  0  0

+    3.3489    1.5186    0.0000 H   0  0  0

+   -4.7822   -1.7403    0.0000 H   0  0  0

+   -3.3489   -1.5186    0.0000 H   0  0  0

+  2  1  1  0

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+  8 15  1  0

+  8 16  1  0

+  9 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106-87-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+   -1.9174    0.9158    0.3166 C   0  0  0

+   -2.2329   -0.5387    0.3999 C   0  0  0

+   -2.3473    0.1727   -0.8301 O   0  0  0

+   -0.4921    1.3638    0.1369 C   0  0  0

+   -1.1132   -1.5399    0.3657 C   0  0  0

+    0.5250    0.3006    0.5323 C   0  0  0

+    0.1751   -0.9855   -0.2288 C   0  0  0

+    1.9277    0.7635    0.1336 C   0  0  0

+    2.9491   -0.3042    0.5306 C   0  0  0

+    2.4815   -0.1543   -0.8114 O   0  0  0

+   -2.5912    1.7569    0.0000 H   0  0  0

+   -3.1785   -1.0557    0.0000 H   0  0  0

+    0.3910    1.9815    0.0000 H   0  0  0

+   -0.9681    2.3307    0.0000 H   0  0  0

+   -1.9401   -2.2311    0.0000 H   0  0  0

+   -0.5487   -2.4579    0.0000 H   0  0  0

+    1.3070   -0.4409    0.0000 H   0  0  0

+    0.3706   -2.0453    0.0000 H   0  0  0

+    1.2519   -1.0304    0.0000 H   0  0  0

+    2.1885    1.8092    0.0000 H   0  0  0

+    3.0004   -1.3807    0.0000 H   0  0  0

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+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+26921-17-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 57                          1 V2000

+   -4.7646   -2.6655   -0.2863 C   0  0  0

+   -5.3834   -1.4423   -0.4710 C   0  0  0

+   -3.6855   -2.8078    0.5953 N   0  0  0

+   -5.2314   -3.6932   -0.9663 N   0  0  0

+   -4.9661   -0.3332    0.1971 O   0  0  0

+   -6.3910   -1.3905   -1.3164 N   0  0  0

+   -2.5697   -3.3544   -0.1880 C   0  0  0

+   -4.0665   -3.8432    1.5651 C   0  0  0

+   -6.5141   -3.0053   -1.8614 S   0  0  0

+   -5.8092    0.7422   -0.2207 C   0  0  0

+   -1.4091   -3.6985    0.7465 C   0  0  0

+   -2.8685   -4.1751    2.4557 C   0  0  0

+   -5.3909    2.0268    0.4975 C   0  0  2

+   -1.8131   -4.7167    1.6618 O   0  0  0

+   -6.2936    3.1783    0.0502 C   0  0  0

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+   -5.5300    6.5436    0.0000 H   0  0  0

+   -6.1806    7.6904    0.0000 H   0  0  0

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+   12.0567    0.3761    0.0000 H   0  0  0

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+ 22 54  1  0

+ 23 55  1  0

+ 26 56  1  0

+ 28 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99520-58-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 40                          1 V2000

+    0.0159   -0.5050    0.0029 C   0  0  0

+   -1.3542   -0.6938    0.0020 C   0  0  0

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+   -3.2747   -2.1604   -0.0007 C   0  0  0

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+   -4.0866   -1.0715   -0.0018 C   0  0  0

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+   -3.8210    2.6414   -0.0010 C   0  0  0

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+   -1.2994   -4.0474    0.0000 H   0  0  0

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+ 19 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+ 23 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+60564-31-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.6426   -0.4610    0.0267 C   0  0  0

+   -2.1170   -0.4365    0.0229 C   0  0  0

+   -0.2218    0.8740   -0.0562 C   0  0  0

+    0.2975   -1.4867    0.0974 C   0  0  0

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+   -3.0919   -1.4297    0.0835 C   0  0  0

+   -1.3459    1.6833   -0.1086 N   0  0  0

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+   -3.8451    1.2426   -0.0856 C   0  0  0

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+    2.0635    0.1432   -0.0061 C   0  0  0

+    2.5963   -2.2097    0.1501 N   0  0  0

+   -4.7990    0.2499   -0.0256 C   0  0  0

+    3.5094    0.4599   -0.0237 N   0  3  0

+    3.9752    1.2258    0.8009 O   0  0  0

+    4.2333   -0.0454   -0.8628 O   0  5  0

+   -0.0142   -2.4813    0.0000 H   0  0  0

+   -2.8138   -2.4342    0.0000 H   0  0  0

+   -1.3291    2.7254    0.0000 H   0  0  0

+    1.4602    2.1544    0.0000 H   0  0  0

+   -4.1360    2.2435    0.0000 H   0  0  0

+   -5.1553   -1.8266    0.0000 H   0  0  0

+    2.2869   -3.2050    0.0000 H   0  0  0

+    3.6129   -1.9800    0.0000 H   0  0  0

+   -5.8099    0.5038    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+  9 13  1  0

+ 10 14  2  0

+ 12 15  1  0

+ 15 16  2  0

+ 15 17  1  0

+  5  7  1  0

+  9 12  1  0

+ 11 14  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+746-53-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.7431    0.1502   -0.0020 C   0  0  0

+   -0.7431    0.1503   -0.0017 C   0  0  0

+    1.1920    1.4811   -0.0002 C   0  0  0

+    1.6690   -0.8837    0.0013 C   0  0  0

+   -1.1920    1.4812    0.0005 C   0  0  0

+   -1.6690   -0.8837   -0.0030 C   0  0  0

+    0.0000    2.3619    0.0014 C   0  0  0

+    2.5554    1.7524    0.0002 C   0  0  0

+    3.0256   -0.5999   -0.0001 C   0  0  0

+    1.2075   -2.2901    0.0070 N   0  3  0

+   -2.5554    1.7525    0.0006 C   0  0  0

+   -3.0256   -0.5998   -0.0017 C   0  0  0

+   -1.2075   -2.2901   -0.0052 N   0  3  0

+    0.0000    3.5762    0.0032 O   0  0  0

+    3.4665    0.7094   -0.0012 C   0  0  0

+    1.0077   -2.8613    1.0640 O   0  0  0

+    1.0274   -2.8762   -1.0455 O   0  5  0

+   -3.4665    0.7094   -0.0014 C   0  0  0

+   -1.0077   -2.8638   -1.0609 O   0  0  0

+   -1.0274   -2.8737    1.0486 O   0  5  0

+    4.9182    0.9985   -0.0013 N   0  3  0

+   -4.9182    0.9985   -0.0008 N   0  3  0

+    5.7215    0.0830   -0.0025 O   0  0  0

+    5.3094    2.1520   -0.0001 O   0  5  0

+   -5.7215    0.0830   -0.0025 O   0  0  0

+   -5.3094    2.1520    0.0015 O   0  5  0

+    2.8905    2.7364    0.0000 H   0  0  0

+    3.7158   -1.3772    0.0000 H   0  0  0

+   -2.8905    2.7365    0.0000 H   0  0  0

+   -3.7158   -1.3771    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  6 13  1  0

+  7 14  2  0

+  8 15  2  0

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+ 10 17  1  0

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+ 13 19  2  0

+ 13 20  1  0

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+ 18 22  1  0

+ 21 23  2  0

+ 21 24  1  0

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+ 22 26  1  0

+  5  7  1  0

+  9 15  1  0

+ 12 18  1  0

+  8 27  1  0

+  9 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6673-35-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 41                          1 V2000

+   -0.8447   -0.6527   -0.4912 C   0  0  0

+   -1.9596   -1.4321   -0.7644 C   0  0  0

+   -0.9976    0.6855   -0.1598 C   0  0  0

+    0.3978   -1.2023   -0.5429 O   0  0  0

+   -3.2220   -0.8760   -0.7066 C   0  0  0

+   -2.2598    1.2430   -0.1017 C   0  0  0

+    1.3231   -0.1630   -0.2176 C   0  0  0

+   -3.3757    0.4637   -0.3749 C   0  0  0

+    2.7483   -0.7180   -0.2578 C   0  0  0

+   -4.6565    1.0286   -0.3161 N   0  0  0

+    3.7389    0.3948    0.0904 C   0  0  0

+    2.8727   -1.7803    0.6898 O   0  0  0

+   -5.6025    0.4736    0.4671 C   0  0  0

+    5.1073   -0.1380    0.0518 N   0  0  0

+   -7.0135    1.0020    0.4340 C   0  0  0

+   -5.3183   -0.4513    1.1986 O   0  0  0

+    6.0034    0.9747    0.3935 C   0  0  0

+    7.2523    0.4288    1.0885 C   0  0  0

+    6.4116    1.7115   -0.8838 C   0  0  0

+   -1.8600   -2.4495    0.0000 H   0  0  0

+   -0.1742    1.2913    0.0000 H   0  0  0

+   -4.0450   -1.4824    0.0000 H   0  0  0

+   -2.3587    2.2605    0.0000 H   0  0  0

+    1.8042    0.7389    0.0000 H   0  0  0

+    0.4845    0.4216    0.0000 H   0  0  0

+    3.7232   -1.0254    0.0000 H   0  0  0

+   -4.7153    2.0492    0.0000 H   0  0  0

+    4.2200    1.2968    0.0000 H   0  0  0

+    2.9002    0.9793    0.0000 H   0  0  0

+    2.9916   -2.7956    0.0000 H   0  0  0

+    5.3708   -1.1257    0.0000 H   0  0  0

+   -6.6550    1.9593    0.0000 H   0  0  0

+   -7.9708    1.3605    0.0000 H   0  0  0

+   -7.3720    0.0447    0.0000 H   0  0  0

+    5.1551    1.5451    0.0000 H   0  0  0

+    6.8429   -0.5079    0.0000 H   0  0  0

+    8.1890    0.0194    0.0000 H   0  0  0

+    7.6617    1.3655    0.0000 H   0  0  0

+    7.3058    1.2161    0.0000 H   0  0  0

+    6.9070    2.6057    0.0000 H   0  0  0

+    5.5174    2.2069    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

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+  6  8  2  0

+  2 20  1  0

+  3 21  1  0

+  5 22  1  0

+  6 23  1  0

+  7 24  1  0

+  7 25  1  0

+  9 26  1  0

+ 10 27  1  0

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+ 12 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 15 33  1  0

+ 15 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+ 19 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+93261-88-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+   -0.4801   -0.2794   -0.0024 C   0  0  0

+   -1.6342    0.5501   -0.0291 C   0  0  0

+    0.6137    0.5814   -0.0068 C   0  0  0

+   -0.4482   -1.7584    0.0301 C   0  0  0

+   -1.1936    1.8378   -0.0479 C   0  0  0

+   -3.0475    0.0988   -0.0349 C   0  0  0

+    0.1440    1.8469   -0.0345 O   0  0  0

+    1.9697    0.2000    0.0146 C   0  0  0

+    0.1782   -2.4685   -0.9953 C   0  0  0

+   -1.0390   -2.4489    1.0889 C   0  0  0

+   -2.0584    3.0389   -0.0792 N   0  3  0

+   -3.9075    0.4793    0.9937 C   0  0  0

+   -3.5215   -0.7022   -1.0717 C   0  0  0

+    3.0486    1.2521    0.0064 C   0  0  0

+    2.2693   -0.9772    0.0396 O   0  0  0

+    0.2049   -3.8472   -0.9589 C   0  0  0

+   -1.0053   -3.8280    1.1135 C   0  0  0

+   -1.5581    4.1493   -0.0941 O   0  0  0

+   -3.2702    2.9168   -0.0900 O   0  5  0

+   -5.2210    0.0567    0.9833 C   0  0  0

+   -4.8374   -1.1192   -1.0720 C   0  0  0

+    4.8117    0.3830    0.0412 Br  0  0  0

+   -0.3875   -4.5262    0.0913 C   0  0  0

+   -5.6848   -0.7433   -0.0457 C   0  0  0

+    1.1256   -2.0998    0.0000 H   0  0  0

+   -1.9968   -2.1083    0.0000 H   0  0  0

+   -3.8540    1.4945    0.0000 H   0  0  0

+   -2.8889   -1.4980    0.0000 H   0  0  0

+    3.5983    2.1072    0.0000 H   0  0  0

+    2.2611    1.8950    0.0000 H   0  0  0

+    1.1602   -4.1948    0.0000 H   0  0  0

+   -1.9514   -4.1998    0.0000 H   0  0  0

+   -5.8589    0.8482    0.0000 H   0  0  0

+   -4.8936   -2.1342    0.0000 H   0  0  0

+   -0.3839   -5.5428    0.0000 H   0  0  0

+   -6.6517   -1.0572    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  5  7  1  0

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+ 13 28  1  0

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+ 16 31  1  0

+ 17 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+ 23 35  1  0

+ 24 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88598-56-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+    0.5829   -0.6558    0.0005 C   0  0  0

+   -0.8144   -0.8097   -0.0101 C   0  0  0

+    1.1463    0.6365    0.0131 C   0  0  0

+    1.4148   -1.7977   -0.0073 C   0  0  0

+   -1.6433    0.3344   -0.0087 C   0  0  0

+   -1.3758   -2.1063   -0.0227 C   0  0  0

+    2.5434    0.7792    0.0237 C   0  0  0

+    0.2929    1.7676    0.0154 C   0  0  0

+    2.7958   -1.6153    0.0051 C   0  0  0

+    0.8253   -3.0856   -0.0265 C   0  0  0

+   -3.0297    0.1607   -0.0193 C   0  0  0

+   -1.0517    1.6211    0.0029 C   0  0  0

+   -0.5190   -3.2342   -0.0255 C   0  0  0

+   -2.7665   -2.2370   -0.0329 C   0  0  0

+    3.3473   -0.3388    0.0256 C   0  0  0

+    3.0982    2.1800    0.0246 C   0  0  0

+   -3.5682   -1.1114   -0.0310 C   0  0  0

+   -3.9228    1.3416   -0.0175 N   0  3  0

+    4.8527   -0.2470    0.0478 C   0  0  0

+    4.5601    2.1810    0.4653 C   0  0  0

+   -4.8723    1.3859    0.7442 O   0  0  0

+   -3.7081    2.2687   -0.7777 O   0  5  0

+    5.3158    1.1447   -0.3751 C   0  0  0

+    0.7112    2.7354    0.0000 H   0  0  0

+    3.4315   -2.4564    0.0000 H   0  0  0

+    1.4429   -3.9401    0.0000 H   0  0  0

+   -1.6679    2.4766    0.0000 H   0  0  0

+   -0.9349   -4.2030    0.0000 H   0  0  0

+   -3.2051   -3.1957    0.0000 H   0  0  0

+    3.2299    3.2261    0.0000 H   0  0  0

+    2.0770    2.4420    0.0000 H   0  0  0

+   -4.6162   -1.2263    0.0000 H   0  0  0

+    4.7827   -1.2990    0.0000 H   0  0  0

+    5.8873   -0.4501    0.0000 H   0  0  0

+    5.5227    2.6112    0.0000 H   0  0  0

+    4.3398    3.2120    0.0000 H   0  0  0

+    6.2267    0.6138    0.0000 H   0  0  0

+    6.0222    1.9274    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

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+ 11 17  2  0

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+  8 12  2  0

+  9 15  1  0

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+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+ 23 37  1  0

+ 23 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+420-46-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.0000    0.0000   -0.1013 C   0  0  0

+    0.0000    0.0000   -1.6313 C   0  0  0

+   -0.0125    1.3189    0.3651 F   0  0  0

+   -1.1360   -0.6703    0.3651 F   0  0  0

+    1.1485   -0.6486    0.3651 F   0  0  0

+    0.0000    0.9892    0.0000 H   0  0  0

+   -0.9892    0.0000    0.0000 H   0  0  0

+    0.0000   -0.9892    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+832-69-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    1.0321   -0.3925   -0.0015 C   0  0  0

+   -0.4201   -0.5894   -0.0011 C   0  0  0

+    1.5382    0.9271   -0.0008 C   0  0  0

+    1.9166   -1.4728    0.0033 C   0  0  0

+   -1.2592    0.5480   -0.0001 C   0  0  0

+   -0.9852   -1.8661   -0.0014 C   0  0  0

+    0.6455    2.0238    0.0007 C   0  0  0

+    2.9260    1.1269   -0.0011 C   0  0  0

+    3.2632   -1.2449    0.0027 C   0  0  0

+   -0.6907    1.8426    0.0001 C   0  0  0

+   -2.6502    0.3711    0.0003 C   0  0  0

+   -2.3438   -2.0050   -0.0006 C   0  0  0

+    3.7648    0.0513   -0.0021 C   0  0  0

+   -3.1724   -0.8890   -0.0004 C   0  0  0

+   -3.5649    1.5688    0.0019 C   0  0  0

+    1.5491   -2.4534    0.0000 H   0  0  0

+   -0.3700   -2.7135    0.0000 H   0  0  0

+    1.0304    2.9976    0.0000 H   0  0  0

+    3.3171    2.0983    0.0000 H   0  0  0

+    3.9254   -2.0561    0.0000 H   0  0  0

+   -1.3210    2.6788    0.0000 H   0  0  0

+   -2.7661   -2.9632    0.0000 H   0  0  0

+    4.8007    0.2042    0.0000 H   0  0  0

+   -4.2117   -1.0174    0.0000 H   0  0  0

+   -2.7327    2.2044    0.0000 H   0  0  0

+   -4.2005    2.4010    0.0000 H   0  0  0

+   -4.3971    0.9332    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+124-19-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+    0.7417   -0.3449   -0.1483 C   0  0  0

+   -0.4927    0.5524   -0.0391 C   0  0  0

+    2.0028    0.4943    0.0673 C   0  0  0

+   -1.7538   -0.2868   -0.2548 C   0  0  0

+    3.2372   -0.4030   -0.0419 C   0  0  0

+   -2.9883    0.6105   -0.1455 C   0  0  0

+    4.4983    0.4361    0.1737 C   0  0  0

+   -4.2304   -0.2160   -0.3579 C   0  0  0

+    5.7328   -0.4611    0.0645 C   0  0  0

+   -5.0649   -0.2863    0.5120 O   0  0  0

+   -0.0301   -1.1786    0.0000 H   0  0  0

+    1.4784   -1.2098    0.0000 H   0  0  0

+    0.2791    1.3861    0.0000 H   0  0  0

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+    2.7746    1.3280    0.0000 H   0  0  0

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+    3.7616    1.3010    0.0000 H   0  0  0

+   -3.8563   -1.2887    0.0000 H   0  0  0

+    5.0649   -1.3801    0.0000 H   0  0  0

+    6.6518   -1.1290    0.0000 H   0  0  0

+    6.4007    0.4579    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  8 10  2  0

+  1 11  1  0

+  1 12  1  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  3 16  1  0

+  4 17  1  0

+  4 18  1  0

+  5 19  1  0

+  5 20  1  0

+  6 21  1  0

+  6 22  1  0

+  7 23  1  0

+  7 24  1  0

+  8 25  1  0

+  9 26  1  0

+  9 27  1  0

+  9 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+122033-85-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 38                          1 V2000

+   -0.3141   -0.2410   -0.0205 C   0  0  0

+   -1.1869   -1.3706   -0.4715 C   0  0  2

+    1.0849   -0.3824    0.0423 C   0  0  0

+   -0.8636    0.9423    0.3763 C   0  0  0

+   -2.6392   -1.0529   -0.7774 C   0  0  1

+   -2.2372   -1.6777    0.4417 O   0  0  0

+    1.8806    0.7963    0.0921 C   0  0  0

+    1.7594   -1.6089    0.1275 C   0  0  0

+   -2.3531    1.0946    0.5057 C   0  0  1

+   -0.0635    2.0630    0.6193 C   0  0  0

+   -3.0701    0.3893   -0.6280 C   0  0  1

+    1.2833    2.0142    0.4509 C   0  0  0

+    3.2458    0.7218   -0.2287 C   0  0  0

+    3.0971   -1.6591   -0.1435 C   0  0  0

+    1.0863   -2.8753    0.5901 C   0  0  0

+   -2.7927    0.5928    1.7665 O   0  0  0

+   -2.8572    1.0905   -1.8546 O   0  0  0

+    3.8350   -0.4986   -0.3593 C   0  0  0

+    4.0513    1.9792   -0.4276 C   0  0  0

+   -0.6073   -2.2201    0.0000 H   0  0  0

+   -3.5736   -1.4826    0.0000 H   0  0  0

+   -2.6938    2.0650    0.0000 H   0  0  0

+   -0.5176    2.9858    0.0000 H   0  0  0

+   -4.0985    0.3916    0.0000 H   0  0  0

+    1.8430    2.8770    0.0000 H   0  0  0

+    3.5752   -2.5697    0.0000 H   0  0  0

+    0.1782   -2.3926    0.0000 H   0  0  0

+    0.6036   -3.7834    0.0000 H   0  0  0

+    1.9944   -3.3580    0.0000 H   0  0  0

+   -3.4704   -0.1808    0.0000 H   0  0  0

+   -2.5584    2.0746    0.0000 H   0  0  0

+    4.8617   -0.5585    0.0000 H   0  0  0

+    4.9173    1.4245    0.0000 H   0  0  0

+    4.6060    2.8452    0.0000 H   0  0  0

+    3.1853    2.5339    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  7 12  1  0

+  7 13  1  0

+  8 14  2  0

+  8 15  1  0

+  9 16  1  0

+ 11 17  1  0

+ 13 18  2  0

+ 13 19  1  0

+  5  6  1  0

+  9 11  1  0

+ 10 12  2  0

+ 14 18  1  0

+  2 20  1  0

+  5 21  1  0

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+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2798-25-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.7779    0.7934    0.2503 C   0  0  0

+   -0.7952   -0.6081    0.1683 C   0  0  0

+    0.3294    1.5078    0.4756 O   0  0  0

+   -1.9879    1.4726    0.1070 C   0  0  0

+    0.4940   -1.3238    0.2478 C   0  0  0

+   -1.9945   -1.3107    0.0029 C   0  0  0

+    1.4993    0.9317    0.1774 C   0  0  0

+   -3.1692    0.7773   -0.0806 C   0  0  0

+    1.6764   -0.4537    0.0648 C   0  0  0

+    0.5764   -2.5227    0.4458 O   0  0  0

+   -3.1814   -0.6124   -0.1262 C   0  0  0

+   -1.9927   -2.6670   -0.0311 O   0  0  0

+    2.6141    1.7549   -0.0316 C   0  0  0

+   -4.3329    1.4614   -0.2216 O   0  0  0

+    2.9311   -1.0028   -0.2161 C   0  0  0

+    3.8476    1.2072   -0.3216 C   0  0  0

+    2.4795    3.1063    0.0525 O   0  0  0

+   -5.3651    0.4888   -0.3971 C   0  0  0

+    4.0157   -0.1645   -0.4114 C   0  0  0

+    3.0852   -2.3493   -0.2963 O   0  0  0

+   -1.9985    2.5030    0.0000 H   0  0  0

+   -4.0781   -1.1200    0.0000 H   0  0  0

+   -1.9913   -3.6975    0.0000 H   0  0  0

+    4.6757    1.8205    0.0000 H   0  0  0

+    2.3774    4.1317    0.0000 H   0  0  0

+   -6.0718    1.2388    0.0000 H   0  0  0

+   -6.1151   -0.2179    0.0000 H   0  0  0

+   -4.6584   -0.2612    0.0000 H   0  0  0

+    4.9666   -0.5614    0.0000 H   0  0  0

+    3.2024   -3.3731    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 13 16  2  0

+ 13 17  1  0

+ 14 18  1  0

+ 15 19  2  0

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+  7  9  2  0

+  8 11  1  0

+ 16 19  1  0

+  4 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92-52-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+    0.7420   -0.0002   -0.0019 C   0  0  0

+   -0.7420    0.0003   -0.0021 C   0  0  0

+    1.4414    1.1330   -0.4113 C   0  0  0

+    1.4409   -1.1321    0.4131 C   0  0  0

+   -1.4414   -1.1329   -0.4115 C   0  0  0

+   -1.4410    1.1322    0.4129 C   0  0  0

+    2.8218    1.1271   -0.4092 C   0  0  0

+    2.8209   -1.1270    0.4112 C   0  0  0

+   -2.8217   -1.1272   -0.4092 C   0  0  0

+   -2.8209    1.1269    0.4112 C   0  0  0

+    3.5104   -0.0010   -0.0017 C   0  0  0

+   -3.5104    0.0007   -0.0014 C   0  0  0

+    0.9566    2.0062    0.0000 H   0  0  0

+    0.9560   -2.0052    0.0000 H   0  0  0

+   -0.9566   -2.0061    0.0000 H   0  0  0

+   -0.9562    2.0054    0.0000 H   0  0  0

+    3.3124    1.9970    0.0000 H   0  0  0

+    3.3107   -1.9974    0.0000 H   0  0  0

+   -3.3122   -1.9972    0.0000 H   0  0  0

+   -3.3108    1.9973    0.0000 H   0  0  0

+    4.5091   -0.0017    0.0000 H   0  0  0

+   -4.5091    0.0013    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  2  0

+  9 12  2  0

+  8 11  1  0

+ 10 12  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+88-16-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -1.3108   -0.5073   -0.0005 C   0  0  0

+   -1.8127   -1.8131   -0.0014 F   0  0  0

+   -1.7598    0.1657   -1.1418 F   0  0  0

+   -1.7583    0.1636    1.1427 F   0  0  0

+    0.1957   -0.5481   -0.0016 C   0  0  0

+    0.9197    0.6306   -0.0009 C   0  0  0

+    0.8543   -1.7635    0.0026 C   0  0  0

+    0.0933    2.1573    0.0011 Cl  0  0  0

+    2.3029    0.5923   -0.0014 C   0  0  0

+    2.2360   -1.8011    0.0021 C   0  0  0

+    2.9602   -0.6233   -0.0026 C   0  0  0

+    0.3117   -2.6472    0.0000 H   0  0  0

+    2.8461    1.4756    0.0000 H   0  0  0

+    2.7296   -2.7130    0.0000 H   0  0  0

+    3.9968   -0.6521    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  1  1  0

+  6  5  2  0

+  7  5  1  0

+  8  6  1  0

+  9  6  1  0

+ 10  7  2  0

+ 11  9  2  0

+ 10 11  1  0

+  7 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 11 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108-83-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+    1.2960    0.1540    0.8321 C   0  0  0

+    0.0000    0.0001    0.0786 C   0  0  0

+    2.4658    0.1233   -0.1536 C   0  0  0

+   -1.2960   -0.1541    0.8321 C   0  0  0

+    0.0000    0.0003   -1.1290 O   0  0  0

+    3.6401    0.9160    0.4238 C   0  0  0

+    2.8957   -1.3260   -0.3897 C   0  0  0

+   -2.4657   -0.1233   -0.1536 C   0  0  0

+   -3.6399   -0.9164    0.4235 C   0  0  0

+   -2.8960    1.3260   -0.3892 C   0  0  0

+    1.7667    1.0122    0.0000 H   0  0  0

+    0.7484    0.9654    0.0000 H   0  0  0

+    2.1917    1.0630    0.0000 H   0  0  0

+   -1.7667   -1.0123    0.0000 H   0  0  0

+   -0.7483   -0.9654    0.0000 H   0  0  0

+    4.1878    0.1047    0.0000 H   0  0  0

+    4.4514    1.4637    0.0000 H   0  0  0

+    3.0924    1.7273    0.0000 H   0  0  0

+    1.9573   -1.6044    0.0000 H   0  0  0

+    3.1741   -2.2644    0.0000 H   0  0  0

+    3.8341   -1.0476    0.0000 H   0  0  0

+   -2.1916   -1.0630    0.0000 H   0  0  0

+   -4.1878   -0.1052    0.0000 H   0  0  0

+   -4.4511   -1.4643    0.0000 H   0  0  0

+   -3.0920   -1.7276    0.0000 H   0  0  0

+   -1.9576    1.6046    0.0000 H   0  0  0

+   -3.1746    2.2644    0.0000 H   0  0  0

+   -3.8344    1.0474    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+  8  9  1  0

+  8 10  1  0

+  1 11  1  0

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+  4 14  1  0

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+  7 19  1  0

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+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99601-30-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.4129    0.5496   -0.0495 C   0  0  0

+   -1.1841   -0.6078   -0.1834 C   0  0  0

+    1.0414    0.4222    0.0034 C   0  0  0

+   -1.2630    1.6005   -0.0014 N   0  0  0

+   -2.5033   -0.1889   -0.2052 N   0  0  0

+   -0.5708   -1.8605   -0.2647 C   0  0  0

+    1.6151   -0.8709   -0.0831 C   0  0  0

+    1.8285    1.4894    0.1293 N   0  0  0

+   -2.4983    1.1703   -0.0962 C   0  0  0

+   -3.6848   -1.0459   -0.3312 C   0  0  0

+    0.7786   -1.9952   -0.2171 C   0  0  0

+    2.9448   -1.0026   -0.0361 N   0  0  0

+    3.1345    1.3350    0.1724 C   0  0  0

+   -3.6220    1.9706   -0.0822 N   0  0  0

+   -4.0711   -1.5877    1.0465 C   0  0  0

+    3.7021    0.0646    0.0894 C   0  0  0

+    5.2005   -0.0869    0.1421 C   0  0  0

+   -1.1614   -2.7100    0.0000 H   0  0  0

+   -3.9024   -0.0344    0.0000 H   0  0  0

+   -4.6981   -0.8365    0.0000 H   0  0  0

+    1.1965   -2.9417    0.0000 H   0  0  0

+    3.7475    2.1685    0.0000 H   0  0  0

+   -3.5236    3.0006    0.0000 H   0  0  0

+   -4.5632    1.5408    0.0000 H   0  0  0

+   -4.9136   -0.9870    0.0000 H   0  0  0

+   -4.6718   -2.4302    0.0000 H   0  0  0

+   -3.2286   -2.1884    0.0000 H   0  0  0

+    5.0964   -1.1163    0.0000 H   0  0  0

+    6.2299   -0.1910    0.0000 H   0  0  0

+    5.3046    0.9425    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

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+ 12 16  2  0

+ 16 17  1  0

+  5  9  1  0

+  7 11  1  0

+ 13 16  1  0

+  6 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 14 23  1  0

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+ 15 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91134-58-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+   -1.4009    0.0120   -0.0399 C   0  0  0

+   -2.5717   -0.6496    0.0726 O   0  0  0

+   -1.6879    1.3521   -0.2017 C   0  0  0

+   -0.1093   -0.5647    0.0060 C   0  0  0

+   -3.5862    0.2218   -0.0120 C   0  0  0

+   -3.0859    1.4661   -0.1813 C   0  0  0

+    0.9901    0.2216   -0.1210 C   0  0  0

+   -5.0238   -0.1229    0.0676 N   0  3  0

+    2.2795   -0.3541   -0.0752 C   0  0  0

+   -5.8658    0.7527   -0.0219 O   0  0  0

+   -5.3645   -1.2819    0.2226 O   0  5  0

+    3.3727    0.4278   -0.2016 O   0  0  0

+    2.4047   -1.5550    0.0782 O   0  0  0

+    4.5093   -0.4341   -0.1151 C   0  0  0

+    5.7887    0.3937   -0.2516 C   0  0  0

+    5.8479    1.4301    0.8723 C   0  0  0

+    7.0055   -0.5291   -0.1590 C   0  0  0

+   -1.0190    2.1138    0.0000 H   0  0  0

+   -0.0076   -1.5733    0.0000 H   0  0  0

+   -3.6188    2.3284    0.0000 H   0  0  0

+    0.8884    1.2302    0.0000 H   0  0  0

+    3.8075   -1.1656    0.0000 H   0  0  0

+    5.1547   -1.2158    0.0000 H   0  0  0

+    4.9124    0.9034    0.0000 H   0  0  0

+    6.8600    1.3723    0.0000 H   0  0  0

+    5.9057    2.4422    0.0000 H   0  0  0

+    4.8358    1.4879    0.0000 H   0  0  0

+    6.3929   -1.3368    0.0000 H   0  0  0

+    7.8132   -1.1417    0.0000 H   0  0  0

+    7.6181    0.2786    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

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+ 12 14  1  0

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+  5  6  2  0

+  3 18  1  0

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+ 14 22  1  0

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+ 16 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+122-40-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 33                          1 V2000

+    1.8564   -0.2475   -0.4019 C   0  0  0

+    0.9690   -1.3198   -0.8757 C   0  0  0

+    2.4139   -0.3108    0.8798 C   0  0  0

+    2.1525    0.8392   -1.2326 C   0  0  0

+   -0.1751   -1.5963   -0.2074 C   0  0  0

+    3.2455    0.6987    1.3164 C   0  0  0

+    2.9857    1.8401   -0.7810 C   0  0  0

+   -0.8884   -0.5053    0.5489 C   0  0  0

+   -0.6996   -2.9053   -0.2188 C   0  0  0

+    3.5291    1.7725    0.4906 C   0  0  0

+   -1.9391    0.1400   -0.3569 C   0  0  0

+   -1.7261   -3.1534    0.3809 O   0  0  0

+   -2.7470    1.1612    0.4464 C   0  0  0

+   -3.7977    1.8066   -0.4594 C   0  0  0

+   -4.6056    2.8278    0.3440 C   0  0  0

+    1.4589   -2.1042    0.0000 H   0  0  0

+    2.7607   -1.1682    0.0000 H   0  0  0

+    1.3322    1.2664    0.0000 H   0  0  0

+    4.0685    0.2769    0.0000 H   0  0  0

+    2.6458    2.7002    0.0000 H   0  0  0

+    0.0175   -0.3194    0.0000 H   0  0  0

+   -0.7281    0.4055    0.0000 H   0  0  0

+   -0.0944   -3.6046    0.0000 H   0  0  0

+    4.2953    2.2904    0.0000 H   0  0  0

+   -2.8322   -0.1001    0.0000 H   0  0  0

+   -2.0719   -0.7752    0.0000 H   0  0  0

+   -1.8539    1.4013    0.0000 H   0  0  0

+   -2.6142    2.0764    0.0000 H   0  0  0

+   -4.6908    1.5665    0.0000 H   0  0  0

+   -3.9305    0.8914    0.0000 H   0  0  0

+   -3.8803    3.4016    0.0000 H   0  0  0

+   -5.1794    3.5531    0.0000 H   0  0  0

+   -5.3309    2.2540    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  1  0

+  6 10  2  0

+  8 11  1  0

+  9 12  2  0

+ 11 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+  7 10  1  0

+  2 16  1  0

+  3 17  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 15 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2491-06-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 16                          1 V2000

+   -2.4012   -0.9855    0.0774 C   0  0  0

+   -2.9465    0.2912    0.6637 C   0  0  0

+   -1.2428   -1.4907    0.5299 O   0  0  0

+   -3.0091   -1.5570   -0.7965 O   0  0  0

+   -4.1304    0.7128   -0.0971 N   0  0  0

+   -5.0078    1.4202    0.8452 C   0  0  0

+   -3.6712    1.7082   -1.0750 C   0  0  0

+    8.3035    0.2693   -0.0145 Cl  0  0  0

+   -2.0633    0.4293    0.0000 H   0  0  0

+   -2.8630    1.1812    0.0000 H   0  0  0

+   -0.4234   -1.8480    0.0000 H   0  0  0

+   -4.4467    2.1161    0.0000 H   0  0  0

+   -5.7037    1.9813    0.0000 H   0  0  0

+   -5.5689    0.7243    0.0000 H   0  0  0

+   -2.8595    1.3337    0.0000 H   0  0  0

+   -3.2967    2.5199    0.0000 H   0  0  0

+   -4.4829    2.0827    0.0000 H   0  0  0

+    9.1974    0.2693    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  5  6  1  0

+  5  7  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3416-21-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 43                          1 V2000

+    0.2556   -0.9443    0.1496 C   0  0  0

+    1.1911   -2.1258    0.2524 C   0  0  0

+    0.7736    0.3597    0.0641 C   0  0  0

+   -1.0864   -1.1615    0.1355 C   0  0  0

+    2.7021   -1.8529    0.2543 C   0  0  0

+    1.9864   -2.2033   -0.9321 O   0  0  0

+    2.2373    0.6119    0.0634 C   0  0  0

+   -0.0709    1.4627   -0.0236 C   0  0  0

+   -1.9330   -0.0604    0.0462 C   0  0  0

+   -1.9551   -2.3952    0.1961 C   0  0  0

+    3.1644   -0.4191    0.1526 C   0  0  0

+    2.6891    1.9317   -0.0305 C   0  0  0

+   -1.4571    1.2612   -0.0304 C   0  0  0

+   -3.2882   -0.3722    0.0386 C   0  0  0

+   -3.4071   -1.8740    0.1308 C   0  0  0

+    4.5171   -0.1409    0.1479 C   0  0  0

+    4.0410    2.2007   -0.0340 C   0  0  0

+   -2.4054    2.2960   -0.1124 C   0  0  0

+   -4.1802    0.6536   -0.0439 C   0  0  0

+    4.9563    1.1670    0.0546 C   0  0  0

+   -3.7316    1.9748   -0.1138 C   0  0  0

+   -5.6587    0.3623   -0.0557 C   0  0  0

+    0.6903   -3.0444    0.0000 H   0  0  0

+    3.4930   -2.5378    0.0000 H   0  0  0

+    0.3235    2.4318    0.0000 H   0  0  0

+   -2.3953   -3.3443    0.0000 H   0  0  0

+   -1.0492   -2.9186    0.0000 H   0  0  0

+    2.0003    2.7192    0.0000 H   0  0  0

+   -4.4387   -1.6995    0.0000 H   0  0  0

+   -3.6721   -2.8861    0.0000 H   0  0  0

+    5.2108   -0.9241    0.0000 H   0  0  0

+    4.3749    3.1922    0.0000 H   0  0  0

+   -2.1005    3.2968    0.0000 H   0  0  0

+    5.9816    1.3752    0.0000 H   0  0  0

+   -4.4375    2.7470    0.0000 H   0  0  0

+   -5.8609    1.3888    0.0000 H   0  0  0

+   -6.6852    0.1601    0.0000 H   0  0  0

+   -5.4565   -0.6642    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  7 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 11 16  1  0

+ 12 17  2  0

+ 13 18  1  0

+ 14 19  2  0

+ 16 20  2  0

+ 18 21  2  0

+ 19 22  1  0

+  5  6  1  0

+  7 11  2  0

+  9 13  2  0

+ 14 15  1  0

+ 17 20  1  0

+ 19 21  1  0

+  2 23  1  0

+  5 24  1  0

+  8 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 12 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1854-26-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    1.1498   -0.0339    0.0988 N   0  0  0

+    0.1226   -0.8918    0.0429 C   0  0  0

+    0.7126    1.2766   -0.4051 C   0  0  0

+    2.4935   -0.3494    0.5899 C   0  0  0

+   -1.0058   -0.3571   -0.4418 N   0  0  0

+    0.2067   -2.0510    0.4002 O   0  0  0

+   -0.7665    1.0548   -0.7761 C   0  0  0

+    0.8010    2.2436    0.6432 O   0  0  0

+    3.3001   -0.8136   -0.4945 O   0  0  0

+   -2.2764   -1.0661   -0.6119 C   0  0  0

+   -1.5926    1.8848    0.0429 O   0  0  0

+   -3.0557   -0.9395    0.5792 O   0  0  0

+    1.6763    1.3883    0.0000 H   0  0  0

+    3.2818    0.2160    0.0000 H   0  0  0

+    2.3048    0.6022    0.0000 H   0  0  0

+   -0.4618    1.9758    0.0000 H   0  0  0

+    0.8893    3.2097    0.0000 H   0  0  0

+    4.1409   -1.2975    0.0000 H   0  0  0

+   -2.7082   -1.9348    0.0000 H   0  0  0

+   -1.5743   -1.7355    0.0000 H   0  0  0

+   -2.2770    2.5724    0.0000 H   0  0  0

+   -4.0133   -0.7839    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  7 11  1  0

+ 10 12  1  0

+  5  7  1  0

+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97461-40-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+   -1.2467   -0.0067    0.0373 C   0  0  0

+   -2.4225   -0.6065   -0.2430 O   0  0  0

+   -1.5227    1.2476    0.5409 C   0  0  0

+    0.0407   -0.5671   -0.1470 C   0  0  0

+   -3.4302    0.2218    0.0647 C   0  0  0

+   -2.9200    1.3751    0.5509 C   0  0  0

+    1.1452    0.1497    0.1782 C   0  0  0

+   -4.8703   -0.0780   -0.1018 N   0  3  0

+    2.4320   -0.4105   -0.0060 C   0  0  0

+   -5.7053    0.7515    0.2117 O   0  0  0

+   -5.2202   -1.1541   -0.5524 O   0  5  0

+    3.5296    0.3018    0.3171 N   0  0  0

+    2.5474   -1.5360   -0.4564 O   0  0  0

+    4.8614   -0.2780    0.1265 C   0  0  0

+    5.8659    0.8378   -0.1688 C   0  0  0

+    5.2816   -1.0192    1.3973 C   0  0  0

+    5.4457    1.5791   -1.4395 C   0  0  0

+   -0.8737    1.9837    0.0000 H   0  0  0

+    0.1216   -1.5451    0.0000 H   0  0  0

+   -3.4175    2.2210    0.0000 H   0  0  0

+    1.0643    1.1277    0.0000 H   0  0  0

+    3.4487    1.2798    0.0000 H   0  0  0

+    4.2049   -1.0074    0.0000 H   0  0  0

+    6.5207    0.1068    0.0000 H   0  0  0

+    6.6628    1.4104    0.0000 H   0  0  0

+    4.4279   -1.5032    0.0000 H   0  0  0

+    5.7656   -1.8729    0.0000 H   0  0  0

+    6.1353   -0.5352    0.0000 H   0  0  0

+    6.2994    2.0630    0.0000 H   0  0  0

+    4.9618    2.4328    0.0000 H   0  0  0

+    4.5920    1.0952    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  2  0

+  8 11  1  0

+  9 12  1  0

+  9 13  2  0

+ 12 14  1  0

+ 14 15  1  0

+ 14 16  1  0

+ 15 17  1  0

+  5  6  2  0

+  3 18  1  0

+  4 19  1  0

+  6 20  1  0

+  7 21  1  0

+ 12 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+638-07-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+   -0.2716   -1.0481    0.0000 C   0  0  0

+   -1.4129   -0.0640    0.0000 C   0  0  0

+    1.0366   -0.3001    0.0000 C   0  0  0

+   -2.6803   -0.5061    0.0000 O   0  0  0

+   -1.1872    1.1230    0.0000 O   0  0  0

+    2.3386   -1.0590    0.0000 C   0  0  0

+    1.0417    0.9075    0.0000 O   0  0  0

+   -3.7800    0.4421    0.0000 C   0  0  0

+    3.7138    0.1069    0.0000 Cl  0  0  0

+   -5.1082   -0.3174    0.0000 C   0  0  0

+   -1.1017   -1.8151    0.0000 H   0  0  0

+    0.3967   -1.9596    0.0000 H   0  0  0

+    1.6627   -1.9649    0.0000 H   0  0  0

+    3.1622   -1.8329    0.0000 H   0  0  0

+   -2.9499    1.2092    0.0000 H   0  0  0

+   -4.4483    1.3535    0.0000 H   0  0  0

+   -5.6692    0.6637    0.0000 H   0  0  0

+   -6.0893   -0.8784    0.0000 H   0  0  0

+   -4.5472   -1.2985    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  6  9  1  0

+  8 10  1  0

+  1 11  1  0

+  1 12  1  0

+  6 13  1  0

+  6 14  1  0

+  8 15  1  0

+  8 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+122-59-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    0.8835    0.3272   -0.0007 C   0  0  0

+   -0.4152    0.7274    0.0002 O   0  0  0

+    1.9010    1.2701    0.0003 C   0  0  0

+    1.1940   -1.0251    0.0030 C   0  0  0

+   -1.2127   -0.4584   -0.0013 C   0  0  0

+    3.2206    0.8607   -0.0007 C   0  0  0

+    2.5148   -1.4292    0.0020 C   0  0  0

+   -2.6720   -0.0822   -0.0003 C   0  0  0

+    3.5273   -0.4873   -0.0027 C   0  0  0

+   -3.6121   -1.0404   -0.0014 O   0  0  0

+   -2.9959    1.0818    0.0015 O   0  0  0

+    1.6714    2.2812    0.0000 H   0  0  0

+    0.4352   -1.7317    0.0000 H   0  0  0

+   -1.5833   -1.4267    0.0000 H   0  0  0

+   -0.2925   -0.9361    0.0000 H   0  0  0

+    3.9815    1.5650    0.0000 H   0  0  0

+    2.7473   -2.4396    0.0000 H   0  0  0

+    4.5182   -0.7926    0.0000 H   0  0  0

+   -4.3382   -1.7805    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  1  0

+  8 11  2  0

+  7  9  1  0

+  3 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  9 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+105427-00-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    2.8809    0.2454   -0.4242 C   0  0  0

+    1.7784   -0.5424    0.2353 C   0  0  0

+    2.9855    1.7364   -0.0972 C   0  0  0

+    3.9124    0.7749    0.4111 O   0  0  0

+    3.2650   -0.2036   -1.8355 C   0  0  0

+    0.4908   -0.1998    0.0321 N   0  0  0

+    2.0498   -1.4847    0.9489 O   0  0  0

+   -0.5809   -0.9657    0.6732 C   0  0  0

+   -1.9156   -0.3824    0.2866 C   0  0  0

+   -2.5724   -0.8452   -0.8379 C   0  0  0

+   -2.4856    0.6118    1.0601 C   0  0  0

+   -3.7969   -0.3100   -1.1926 C   0  0  0

+   -3.7097    1.1467    0.7056 C   0  0  0

+   -4.3641    0.6878   -0.4225 C   0  0  0

+    3.5096    2.5739    0.0000 H   0  0  0

+    2.0461    2.0421    0.0000 H   0  0  0

+    2.5143   -0.8458    0.0000 H   0  0  0

+    3.9072   -0.9543    0.0000 H   0  0  0

+    4.0157    0.4386    0.0000 H   0  0  0

+    0.3137    0.7721    0.0000 H   0  0  0

+   -1.1317   -1.7858    0.0000 H   0  0  0

+    0.1278   -1.6541    0.0000 H   0  0  0

+   -2.4729   -1.8281    0.0000 H   0  0  0

+   -1.8260    1.3473    0.0000 H   0  0  0

+   -4.4579   -1.0442    0.0000 H   0  0  0

+   -3.8081    2.1297    0.0000 H   0  0  0

+   -5.3280    0.9045    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  6  8  1  0

+  8  9  1  0

+  9 10  2  0

+  9 11  1  0

+ 10 12  1  0

+ 11 13  2  0

+ 12 14  2  0

+  3  4  1  0

+ 13 14  1  0

+  3 15  1  0

+  3 16  1  0

+  5 17  1  0

+  5 18  1  0

+  5 19  1  0

+  6 20  1  0

+  8 21  1  0

+  8 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1197-55-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.1285    0.0084   -0.6285 C   0  0  0

+    0.5329   -1.1925   -0.4493 C   0  0  0

+    0.5350    1.2043   -0.4227 C   0  0  0

+   -1.5738    0.0142   -1.0552 C   0  0  0

+    1.8593   -1.2014   -0.0639 C   0  0  0

+    1.8609    1.2027   -0.0373 C   0  0  0

+   -2.4578   -0.0021    0.1652 C   0  0  0

+    2.5286   -0.0022    0.1437 C   0  0  0

+   -3.7930   -0.0001    0.0268 O   0  0  0

+   -1.9648   -0.0169    1.2682 O   0  0  0

+    3.8697   -0.0075    0.5339 N   0  0  0

+    0.0183   -2.0567    0.0000 H   0  0  0

+    0.0252    2.0714    0.0000 H   0  0  0

+   -1.0739    0.8870    0.0000 H   0  0  0

+   -2.0862    0.8797    0.0000 H   0  0  0

+    2.3656   -2.0705    0.0000 H   0  0  0

+    2.3720    2.0690    0.0000 H   0  0  0

+   -4.7988    0.0014    0.0000 H   0  0  0

+    4.3692   -0.8806    0.0000 H   0  0  0

+    4.3761    0.8616    0.0000 H   0  0  0

+  1  2  2  0

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+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  9 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2113-57-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -0.9610   -0.6737    0.0878 C   0  0  0

+   -2.3179   -0.0763    0.0261 C   0  0  0

+    0.1661    0.1385   -0.0195 C   0  0  0

+   -0.8094   -2.0481    0.2589 C   0  0  0

+   -3.3386   -0.7286   -0.6628 C   0  0  0

+   -2.5776    1.1360    0.6616 C   0  0  0

+    1.4264   -0.4228    0.0391 C   0  0  0

+    0.4550   -2.5990    0.3162 C   0  0  0

+   -4.5986   -0.1684   -0.7170 C   0  0  0

+   -3.8417    1.6873    0.6010 C   0  0  0

+    1.5706   -1.7896    0.2044 C   0  0  0

+    2.9576    0.6773   -0.1063 Br  0  0  0

+   -4.8494    1.0384   -0.0890 C   0  0  0

+    0.0601    1.1673    0.0000 H   0  0  0

+   -1.6421   -2.6615    0.0000 H   0  0  0

+   -3.2610   -1.7599    0.0000 H   0  0  0

+   -1.7768    1.7906    0.0000 H   0  0  0

+    0.5669   -3.6272    0.0000 H   0  0  0

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+   -3.9248    2.7182    0.0000 H   0  0  0

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+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+606-37-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -1.1515    0.3402   -0.0209 C   0  0  0

+   -0.5057   -0.9073    0.0070 C   0  0  0

+   -0.3738    1.5253   -0.0278 C   0  0  0

+   -2.5534    0.4361   -0.0480 C   0  0  0

+    0.8543   -0.9613    0.0270 C   0  0  0

+   -1.3001   -2.1563    0.0151 N   0  3  0

+    1.0278    1.4295   -0.0065 C   0  0  0

+   -1.0198    2.7732   -0.0562 C   0  0  0

+   -3.1441    1.6618   -0.0751 C   0  0  0

+    1.6188    0.2035    0.0203 C   0  0  0

+   -2.2481   -2.2702    0.7714 O   0  0  0

+   -1.0059   -3.0701   -0.7345 O   0  5  0

+   -2.3794    2.8272   -0.0767 C   0  0  0

+    3.0957    0.1065    0.0431 N   0  3  0

+    3.7727    1.1190    0.0374 O   0  0  0

+    3.6339   -0.9859    0.0675 O   0  5  0

+   -3.1391   -0.4293    0.0000 H   0  0  0

+    1.3323   -1.8905    0.0000 H   0  0  0

+    1.6134    2.2949    0.0000 H   0  0  0

+   -0.4591    3.6550    0.0000 H   0  0  0

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+  9 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+95-47-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.5716    0.6911    0.0018 C   0  0  0

+   -0.5716   -0.6911    0.0005 C   0  0  0

+    0.6257    1.3823    0.0017 C   0  0  0

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+  7 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16757-82-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.0203   -0.2591   -0.0015 C   0  0  0

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+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+16354-50-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+    0.5459    0.2102   -0.0372 C   0  0  0

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+ 21 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+33703-08-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 74 73                          1 V2000

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+ 27 69  1  0

+ 27 70  1  0

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+ 28 72  1  0

+ 28 73  1  0

+ 28 74  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+120-80-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.4688    0.6958    0.0019 C   0  0  0

+   -0.4688   -0.6958    0.0007 C   0  0  0

+    0.7329    1.3855    0.0016 C   0  0  0

+   -1.6457    1.3772   -0.0021 O   0  0  0

+    0.7329   -1.3855   -0.0009 C   0  0  0

+   -1.6457   -1.3772    0.0006 O   0  0  0

+    1.9284    0.6913    0.0000 C   0  0  0

+    1.9284   -0.6913   -0.0013 C   0  0  0

+    0.7355    2.4224    0.0000 H   0  0  0

+   -2.5430    1.8967    0.0000 H   0  0  0

+    0.7355   -2.4224    0.0000 H   0  0  0

+   -2.5430   -1.8967    0.0000 H   0  0  0

+    2.8270    1.2086    0.0000 H   0  0  0

+    2.8270   -1.2086    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+38134-58-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 46                          1 V2000

+    0.5166   -1.2899    0.0520 C   0  0  1

+    1.2704   -2.5250   -0.3692 C   0  0  0

+    1.1014   -0.1151   -0.5992 N   0  0  0

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+    2.5124    0.1995    1.0837 O   0  0  0

+   -3.5797    0.1994   -0.1928 C   0  0  0

+    1.0380   -6.1410    0.3684 C   0  0  0

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+   -4.2538    1.3040    0.1839 N   0  0  0

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+   -0.0694   -3.8572    0.0000 H   0  0  0

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+ 23 46  1  0

+ 24 47  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+621-95-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    1.8614    0.0000    0.3998 C   0  0  0

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+   -2.5417   -1.1985   -0.2839 C   0  0  0

+    5.9601   -0.0001   -0.3337 N   0  0  0

+   -3.9001    1.2021   -0.0352 C   0  0  0

+   -3.9009   -1.2021   -0.0409 C   0  0  0

+   -4.5852    0.0002    0.0874 C   0  0  0

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+   -4.4179    2.0960    0.0000 H   0  0  0

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+  1  2  1  0

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+ 16 31  1  0

+ 16 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55256-57-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 53                          1 V2000

+    3.0304    0.0740    0.2426 C   0  0  0

+    2.4062   -1.1491    0.4698 C   0  0  0

+    4.5131   -0.1943    0.0945 C   0  0  1

+    2.2921    1.2378    0.1840 C   0  0  0

+    1.0307   -1.1929    0.6747 C   0  0  0

+    3.3065   -2.1690    0.4401 O   0  0  0

+    4.6306   -1.6517    0.6421 C   0  0  1

+    4.8334   -0.3972   -1.3744 C   0  0  0

+    0.9043    1.1816    0.3541 C   0  0  0

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+   -2.5454   -4.3027    0.0000 H   0  0  0

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+  1  2  2  0

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+ 28 46  1  0

+ 28 47  1  0

+ 28 48  1  0

+ 29 49  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+962-58-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 40                          1 V2000

+    0.5917   -1.1692   -0.3602 O   0  0  0

+   -0.5779   -0.5398   -0.0908 C   0  0  0

+    1.7714   -0.1425    0.0224 P   0  0  0

+   -1.7353   -1.0898   -0.4393 N   0  0  0

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+   -4.9171   -0.2252   -1.5623 C   0  0  0

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+    3.0372   -2.9445    0.0000 H   0  0  0

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+   -5.5483    0.5438    0.0000 H   0  0  0

+   -5.6861   -0.8564    0.0000 H   0  0  0

+  1  2  1  0

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+ 18 37  1  0

+ 19 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+90147-19-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+   -1.5315    0.0472   -0.0041 C   0  0  0

+   -2.6930   -0.6398   -0.0034 O   0  0  0

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+   -0.2315   -0.5125   -0.0020 C   0  0  0

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+    0.8568    0.2990   -0.0030 C   0  0  0

+   -5.1530   -0.1513    0.0018 N   0  3  0

+    2.1546   -0.2596   -0.0008 C   0  0  0

+   -6.0076    0.7166    0.0047 O   0  0  0

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+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+494-03-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    0.1269    0.1047   -0.2700 C   0  0  0

+   -1.2430   -0.0552   -0.0531 N   0  0  0

+    1.0111   -0.1186    0.7623 C   0  0  0

+    0.5883    0.4848   -1.5363 C   0  0  0

+   -1.9125   -1.2880   -0.4752 C   0  0  0

+   -2.0110    1.0098    0.5967 C   0  0  0

+    2.3884    0.0428    0.5402 C   0  0  0

+    1.9161    0.6473   -1.7759 C   0  0  0

+   -1.5414   -2.4231    0.4812 C   0  0  0

+   -2.4008    2.0637   -0.4416 C   0  0  0

+    2.8461    0.4330   -0.7434 C   0  0  0

+    3.3222   -0.1762    1.5681 C   0  0  0

+   -2.3654   -3.9403   -0.0383 Cl  0  0  0

+   -3.3459    3.3745    0.3581 Cl  0  0  0

+    4.2250    0.5932   -0.9627 C   0  0  0

+    4.6498   -0.0111    1.3184 C   0  0  0

+    5.0998    0.3725    0.0563 C   0  0  0

+    0.9497   -1.0568    0.0000 H   0  0  0

+    0.2175    1.3488    0.0000 H   0  0  0

+   -2.6005   -0.6471    0.0000 H   0  0  0

+   -2.7049   -1.7941    0.0000 H   0  0  0

+   -2.9483    1.0842    0.0000 H   0  0  0

+   -2.4721    0.1904    0.0000 H   0  0  0

+    1.9653    1.5862    0.0000 H   0  0  0

+   -0.8534   -3.0640    0.0000 H   0  0  0

+   -0.7490   -1.9170    0.0000 H   0  0  0

+   -1.4635    1.9893    0.0000 H   0  0  0

+   -1.9396    2.8831    0.0000 H   0  0  0

+    3.2721   -1.1151    0.0000 H   0  0  0

+    4.2868    1.5314    0.0000 H   0  0  0

+    5.0287   -0.8716    0.0000 H   0  0  0

+    6.0154    0.5863    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  1  0

+  7 11  2  0

+  7 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 11 15  1  0

+ 12 16  2  0

+ 15 17  2  0

+  8 11  1  0

+ 16 17  1  0

+  3 18  1  0

+  4 19  1  0

+  5 20  1  0

+  5 21  1  0

+  6 22  1  0

+  6 23  1  0

+  8 24  1  0

+  9 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 12 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17526-24-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+    1.3821   -0.5028    0.0298 C   0  0  0

+    0.2818    0.4079    0.3513 C   0  0  0

+    2.7436    0.0437   -0.0656 C   0  0  0

+    1.1411   -1.8512   -0.1736 C   0  0  0

+   -1.0180   -0.0751    0.4500 C   0  0  0

+    0.5683    1.8253    0.5665 C   0  0  0

+    2.9503    1.4216    0.1538 C   0  0  0

+    3.8282   -0.7809   -0.3689 C   0  0  0

+   -0.1636   -2.3437   -0.0705 C   0  0  0

+   -1.2681   -1.4335    0.2407 C   0  0  0

+   -2.1511    0.8616    0.7814 C   0  0  0

+    1.8261    2.2962    0.4722 C   0  0  0

+    4.2494    1.9409    0.0623 C   0  0  0

+    5.0920   -0.2413   -0.4512 C   0  0  0

+   -0.4456   -3.7096   -0.2711 C   0  0  0

+   -2.5735   -1.9582    0.3322 C   0  0  0

+   -2.7058    1.4035   -0.4462 O   0  0  0

+    5.2945    1.1159   -0.2358 C   0  0  0

+   -1.7257   -4.1526   -0.1628 C   0  0  0

+   -2.7788   -3.2847    0.1219 C   0  0  0

+   -3.7322    2.2669   -0.3950 C   0  0  0

+   -4.3080    2.8293   -1.6691 C   0  0  0

+   -4.1946    2.5932    0.6725 O   0  0  0

+    1.9358   -2.5116    0.0000 H   0  0  0

+   -0.2180    2.4957    0.0000 H   0  0  0

+    3.7012   -1.8063    0.0000 H   0  0  0

+   -3.1379    0.5551    0.0000 H   0  0  0

+   -2.3512   -0.1521    0.0000 H   0  0  0

+    1.9820    3.3176    0.0000 H   0  0  0

+    4.3977    2.9635    0.0000 H   0  0  0

+    5.9097   -0.8729    0.0000 H   0  0  0

+    0.3308   -4.3914    0.0000 H   0  0  0

+   -3.3827   -1.3157    0.0000 H   0  0  0

+    6.2551    1.4965    0.0000 H   0  0  0

+   -1.9087   -5.1695    0.0000 H   0  0  0

+   -3.7444   -3.6525    0.0000 H   0  0  0

+   -3.5860    3.5685    0.0000 H   0  0  0

+   -5.0472    3.5513    0.0000 H   0  0  0

+   -5.0300    2.0901    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

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+  9 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 13 18  2  0

+ 15 19  2  0

+ 16 20  2  0

+ 17 21  1  0

+ 21 22  1  0

+ 21 23  2  0

+  7 12  1  0

+  9 10  2  0

+ 14 18  1  0

+ 19 20  1  0

+  4 24  1  0

+  6 25  1  0

+  8 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+141691-42-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+    0.3371    0.3244   -0.0035 C   0  0  0

+    0.5542   -1.0659   -0.0007 C   0  0  0

+    1.5934    0.9104   -0.0015 N   0  0  0

+   -0.9520    0.8230   -0.0024 C   0  0  0

+    1.8964   -1.2592    0.0028 N   0  0  0

+   -0.5401   -1.9392   -0.0018 C   0  0  0

+    2.5100   -0.1005    0.0023 C   0  0  0

+    1.8830    2.3465   -0.0037 C   0  0  0

+   -2.0327   -0.0603    0.0016 C   0  0  0

+   -1.8093   -1.4441   -0.0057 C   0  0  0

+    3.8766    0.0708    0.0044 N   0  0  0

+   -3.3715    0.4478    0.0028 C   0  0  0

+   -4.4336    0.8509    0.0038 N   0  0  0

+   -1.1154    1.8482    0.0000 H   0  0  0

+   -0.3841   -2.9656    0.0000 H   0  0  0

+    2.9007    2.1413    0.0000 H   0  0  0

+    2.0882    3.3642    0.0000 H   0  0  0

+    0.8653    2.5517    0.0000 H   0  0  0

+   -2.6169   -2.0964    0.0000 H   0  0  0

+    4.5035   -0.7567    0.0000 H   0  0  0

+    4.2798    1.0274    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  6 10  2  0

+  7 11  1  0

+  9 12  1  0

+ 12 13  3  0

+  5  7  2  0

+  9 10  1  0

+  4 14  1  0

+  6 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142457-04-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -0.7776    0.2193   -0.3722 C   0  0  0

+    0.3305   -0.8483   -0.3802 C   0  0  0

+   -0.3946   -0.4824   -1.5563 O   0  0  0

+   -0.0698    1.5442   -0.2462 C   0  0  0

+   -2.1282    0.0275    0.2682 C   0  0  0

+    1.6308   -0.0392   -0.2465 C   0  0  0

+    0.2238   -2.2255    0.2778 C   0  0  0

+    1.2554    1.3719   -0.1775 N   0  0  0

+   -0.6264    2.6212   -0.2122 O   0  0  0

+   -2.9351   -0.9602   -0.1502 O   0  0  0

+   -2.4848    0.7628    1.1582 O   0  0  0

+    2.3677   -0.4452    1.0314 C   0  0  0

+    2.4659   -0.2690   -1.3831 O   0  0  0

+   -4.2365   -1.1450    0.4667 C   0  0  0

+    3.2731   -1.6435    0.7393 C   0  0  0

+    3.2174    0.7276    1.5247 C   0  0  0

+   -0.7755   -2.1481    0.0000 H   0  0  0

+    0.1464   -3.2248    0.0000 H   0  0  0

+    1.2231   -2.3029    0.0000 H   0  0  0

+    1.9163    2.1254    0.0000 H   0  0  0

+    1.7116   -1.2029    0.0000 H   0  0  0

+    3.4322   -0.5349    0.0000 H   0  0  0

+   -4.3774   -0.1527    0.0000 H   0  0  0

+   -5.2288   -1.2859    0.0000 H   0  0  0

+   -4.0956   -2.1373    0.0000 H   0  0  0

+    2.4734   -2.2477    0.0000 H   0  0  0

+    3.8773   -2.4432    0.0000 H   0  0  0

+    4.0728   -1.0393    0.0000 H   0  0  0

+    4.0290    0.1396    0.0000 H   0  0  0

+    3.8054    1.5392    0.0000 H   0  0  0

+    2.4058    1.3156    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+ 10 14  1  0

+ 12 15  1  0

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+  2  3  1  0

+  6  8  1  0

+  7 17  1  0

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+ 12 21  1  0

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+ 14 23  1  0

+ 14 24  1  0

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+ 15 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7779-16-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+    1.7435   -0.1548    0.1317 C   0  0  0

+    0.3470    0.1904    0.4476 C   0  0  0

+    2.6982    0.8587   -0.0497 C   0  0  0

+    2.1284   -1.4938    0.0162 C   0  0  0

+   -0.6426   -0.1676   -0.3943 O   0  0  0

+    0.0870    0.7981    1.4674 O   0  0  0

+    4.0126    0.5195   -0.3469 C   0  0  0

+    2.3309    2.1924    0.0668 N   0  0  0

+    3.4360   -1.8097   -0.2790 C   0  0  0

+   -2.0194    0.1727   -0.0829 C   0  0  0

+    4.3750   -0.8065   -0.4626 C   0  0  0

+   -2.8038    0.3644   -1.3824 C   0  0  0

+   -2.6519   -0.9568    0.7327 C   0  0  0

+   -4.2545    0.7230   -1.0543 C   0  0  0

+   -4.1027   -0.5982    1.0609 C   0  0  0

+   -4.8871   -0.4065   -0.2387 C   0  0  0

+    1.4155   -2.2380    0.0000 H   0  0  0

+    4.7361    1.2534    0.0000 H   0  0  0

+    3.0545    2.9262    0.0000 H   0  0  0

+    1.3336    2.4522    0.0000 H   0  0  0

+    3.7314   -2.7970    0.0000 H   0  0  0

+   -1.7734    1.1735    0.0000 H   0  0  0

+    5.3753   -1.0543    0.0000 H   0  0  0

+   -3.5175   -0.3790    0.0000 H   0  0  0

+   -2.5160   -0.6252    0.0000 H   0  0  0

+   -2.9875   -1.9312    0.0000 H   0  0  0

+   -1.7114   -1.3780    0.0000 H   0  0  0

+   -3.9189    1.6974    0.0000 H   0  0  0

+   -5.1950    1.1443    0.0000 H   0  0  0

+   -3.3890    0.1452    0.0000 H   0  0  0

+   -4.3905    0.3914    0.0000 H   0  0  0

+   -5.8280    0.0140    0.0000 H   0  0  0

+   -5.2210   -1.3815    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  7 11  2  0

+ 10 12  1  0

+ 10 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 14 16  1  0

+  9 11  1  0

+ 15 16  1  0

+  4 17  1  0

+  7 18  1  0

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+ 13 26  1  0

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+ 14 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+580-19-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -0.2827    0.5969   -0.0028 C   0  0  0

+   -0.4983   -0.8045   -0.0009 C   0  0  0

+    1.0329    1.0871   -0.0024 C   0  0  0

+   -1.3279    1.4311    0.0006 N   0  0  0

+    0.6007   -1.6805    0.0018 C   0  0  0

+   -1.8181   -1.2903   -0.0013 C   0  0  0

+    2.0889    0.2021   -0.0002 C   0  0  0

+   -2.5597    0.9805    0.0058 C   0  0  0

+    1.8645   -1.1806    0.0025 C   0  0  0

+   -2.8403   -0.3830   -0.0035 C   0  0  0

+    3.3958    0.6883    0.0001 N   0  0  0

+    1.2101    2.1169    0.0000 H   0  0  0

+    0.4465   -2.7140    0.0000 H   0  0  0

+   -2.0120   -2.3171    0.0000 H   0  0  0

+   -3.3511    1.6628    0.0000 H   0  0  0

+    2.6786   -1.8356    0.0000 H   0  0  0

+   -3.8319   -0.7127    0.0000 H   0  0  0

+    4.2010    0.0223    0.0000 H   0  0  0

+    3.5699    1.7186    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

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+  7  9  1  0

+  8 10  2  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2186-24-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.4571    0.5572   -0.0746 C   0  0  0

+   -0.8216    1.0130   -0.1398 O   0  0  0

+    1.5103    1.4546    0.0283 C   0  0  0

+    0.7111   -0.8061   -0.1051 C   0  0  0

+   -1.6651   -0.1362   -0.2388 C   0  0  0

+    2.8090    0.9889    0.0943 C   0  0  0

+    2.0119   -1.2669   -0.0388 C   0  0  0

+   -3.1268    0.3093   -0.3162 C   0  0  0

+    3.0599   -0.3705    0.0579 C   0  0  0

+   -4.0300   -0.9211   -0.4223 C   0  0  0

+   -3.8437   -0.2123    0.8045 O   0  0  0

+    4.4778   -0.8759    0.1296 C   0  0  0

+    1.3240    2.4745    0.0000 H   0  0  0

+   -0.0770   -1.4798    0.0000 H   0  0  0

+   -2.0767   -1.0878    0.0000 H   0  0  0

+   -0.7657   -0.6520    0.0000 H   0  0  0

+    3.5990    1.6604    0.0000 H   0  0  0

+    2.2012   -2.2863    0.0000 H   0  0  0

+   -3.2987    1.3317    0.0000 H   0  0  0

+   -5.0565   -1.0670    0.0000 H   0  0  0

+   -3.4975   -1.8107    0.0000 H   0  0  0

+    4.1297   -1.8525    0.0000 H   0  0  0

+    5.4544   -1.2240    0.0000 H   0  0  0

+    4.8259    0.1007    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

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+  8 11  1  0

+  9 12  1  0

+  7  9  2  0

+ 10 11  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+123-75-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.0780    0.7713    0.0735 C   0  0  0

+   -1.0779   -0.7713    0.0735 C   0  0  0

+    0.3860    1.1724   -0.2078 C   0  0  0

+    0.3861   -1.1724   -0.2079 C   0  0  0

+    1.1863    0.0000    0.2304 N   0  0  0

+   -1.2799    1.8917    0.0000 H   0  0  0

+   -2.2119    0.6699    0.0000 H   0  0  0

+   -2.2118   -0.6700    0.0000 H   0  0  0

+   -1.2798   -1.8917    0.0000 H   0  0  0

+    1.3913    1.7066    0.0000 H   0  0  0

+   -0.0341    2.2305    0.0000 H   0  0  0

+   -0.0340   -2.2305    0.0000 H   0  0  0

+    1.3915   -1.7066    0.0000 H   0  0  0

+    2.3248    0.0000    0.0000 H   0  0  0

+  1  2  1  0

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+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+102-82-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 39                          1 V2000

+   -0.1392   -0.2948   -0.0594 N   0  0  0

+    0.7520   -1.4129   -0.3963 C   0  0  0

+    0.4168    0.8991   -0.7100 C   0  0  0

+   -1.4266   -0.5699   -0.7113 C   0  0  0

+    2.1186   -1.1897    0.2543 C   0  0  0

+    0.4148    2.0665    0.2789 C   0  0  0

+   -2.5293   -0.6405    0.3470 C   0  0  0

+    3.0469   -2.3542   -0.0966 C   0  0  0

+    0.8767    3.3392   -0.4336 C   0  0  0

+   -3.8465   -1.0494   -0.3154 C   0  0  0

+    4.4135   -2.1310    0.5540 C   0  0  0

+    0.8746    4.5067    0.5554 C   0  0  0

+   -4.9492   -1.1200    0.7429 C   0  0  0

+   -0.1257   -1.8954    0.0000 H   0  0  0

+    1.0787   -2.3597    0.0000 H   0  0  0

+    1.1048    0.1712    0.0000 H   0  0  0

+    1.3472    1.2701    0.0000 H   0  0  0

+   -1.8266   -1.4882    0.0000 H   0  0  0

+   -0.7927   -1.3454    0.0000 H   0  0  0

+    2.9963   -0.7072    0.0000 H   0  0  0

+    1.7919   -0.2429    0.0000 H   0  0  0

+   -0.3146    2.7530    0.0000 H   0  0  0

+   -0.5043    1.6685    0.0000 H   0  0  0

+   -2.1572    0.2894    0.0000 H   0  0  0

+   -3.2088    0.0954    0.0000 H   0  0  0

+    2.1692   -2.8367    0.0000 H   0  0  0

+    3.3736   -3.3010    0.0000 H   0  0  0

+    1.6061    2.6527    0.0000 H   0  0  0

+    1.7958    3.7373    0.0000 H   0  0  0

+   -4.2186   -1.9793    0.0000 H   0  0  0

+   -3.1670   -1.7853    0.0000 H   0  0  0

+    4.5749   -3.1195    0.0000 H   0  0  0

+    5.4020   -1.9696    0.0000 H   0  0  0

+    4.2521   -1.1425    0.0000 H   0  0  0

+    1.8762    4.5085    0.0000 H   0  0  0

+    0.8728    5.5083    0.0000 H   0  0  0

+   -0.1270    4.5049    0.0000 H   0  0  0

+   -5.0132   -0.1204    0.0000 H   0  0  0

+   -5.9488   -1.1840    0.0000 H   0  0  0

+   -4.8852   -2.1196    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  7 10  1  0

+  8 11  1  0

+  9 12  1  0

+ 10 13  1  0

+  2 14  1  0

+  2 15  1  0

+  3 16  1  0

+  3 17  1  0

+  4 18  1  0

+  4 19  1  0

+  5 20  1  0

+  5 21  1  0

+  6 22  1  0

+  6 23  1  0

+  7 24  1  0

+  7 25  1  0

+  8 26  1  0

+  8 27  1  0

+  9 28  1  0

+  9 29  1  0

+ 10 30  1  0

+ 10 31  1  0

+ 11 32  1  0

+ 11 33  1  0

+ 11 34  1  0

+ 12 35  1  0

+ 12 36  1  0

+ 12 37  1  0

+ 13 38  1  0

+ 13 39  1  0

+ 13 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+10560-74-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+    1.8312    0.1433    0.1322 N   0  0  0

+    0.4528    0.3227    0.1182 C   0  0  0

+    2.8282    1.2133    0.2853 C   0  0  0

+    2.4620   -1.0324    0.0139 C   0  0  0

+   -0.8005   -0.8665   -0.0558 S   0  0  0

+   -0.2387    1.4390    0.2396 N   0  0  0

+    4.1776    0.4711    0.2314 C   0  0  0

+    2.7284    2.1767   -0.8990 C   0  0  0

+    3.7975   -0.9389    0.0579 N   0  0  0

+    1.8755   -2.0889   -0.1206 O   0  0  0

+   -2.1938    0.2479    0.0426 C   0  0  0

+   -1.5572    1.4332    0.2048 C   0  0  0

+   -3.6436   -0.0437   -0.0288 N   0  3  0

+   -4.4522    0.8629    0.0593 O   0  0  0

+   -4.0277   -1.1902   -0.1758 O   0  5  0

+    1.8738    1.5332    0.0000 H   0  0  0

+    5.1255    0.1324    0.0000 H   0  0  0

+    4.5908    1.3890    0.0000 H   0  0  0

+    3.7296    2.2804    0.0000 H   0  0  0

+    2.6247    3.1779    0.0000 H   0  0  0

+    1.7272    2.0730    0.0000 H   0  0  0

+    4.4372   -1.7161    0.0000 H   0  0  0

+   -2.0757    2.2959    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  6 12  1  0

+ 11 13  1  0

+ 13 14  2  0

+ 13 15  1  0

+  7  9  1  0

+ 11 12  2  0

+  3 16  1  0

+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 12 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3083-25-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+    0.5347    0.0097   -0.0995 C   0  0  0

+   -0.7428    0.1515   -0.9295 C   0  0  0

+    0.8454    1.5455    0.7925 Cl  0  0  0

+    0.3389   -1.3407    1.0789 Cl  0  0  0

+    1.9251   -0.3427   -1.1919 Cl  0  0  0

+   -1.9227    0.4505   -0.0025 C   0  0  0

+   -3.2001    0.5923   -0.8325 C   0  0  0

+   -2.8878   -0.5982   -0.1065 O   0  0  0

+   -1.4024   -0.5917    0.0000 H   0  0  0

+   -0.3861   -0.7760    0.0000 H   0  0  0

+   -1.7454    1.4283    0.0000 H   0  0  0

+   -3.2118    1.5859    0.0000 H   0  0  0

+   -4.1849    0.4594    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  6  7  1  0

+  6  8  1  0

+  7  8  1  0

+  2  9  1  0

+  2 10  1  0

+  6 11  1  0

+  7 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-01-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.5322    0.0001   -0.0012 C   0  0  0

+   -2.0122    0.0000   -0.0006 N   0  3  0

+    0.1575    1.1984    0.0005 C   0  0  0

+    0.1578   -1.1986    0.0024 C   0  0  0

+   -2.6212   -1.0548   -0.0020 O   0  0  0

+   -2.6213    1.0548    0.0013 O   0  5  0

+    1.5388    1.2020    0.0004 C   0  0  0

+    1.5386   -1.2022    0.0024 C   0  0  0

+    2.2348    0.0001   -0.0013 C   0  0  0

+    3.6315    0.0001   -0.0014 N   0  0  0

+   -0.3628    2.0956    0.0000 H   0  0  0

+   -0.3625   -2.0958    0.0000 H   0  0  0

+    2.0556    2.1012    0.0000 H   0  0  0

+    2.0554   -2.1014    0.0000 H   0  0  0

+    4.1501   -0.8981    0.0000 H   0  0  0

+    4.1501    0.8983    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  7  9  2  0

+  9 10  1  0

+  8  9  1  0

+  3 11  1  0

+  4 12  1  0

+  7 13  1  0

+  8 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104789-46-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    2.9666   -0.4923   -0.0011 C   0  0  0

+    1.7366    0.1718   -0.0007 C   0  0  0

+    4.1560    0.2821   -0.0005 C   0  0  0

+    3.3518   -1.7793    0.0033 N   0  0  0

+    0.2226   -0.7296   -0.0008 S   0  0  0

+    1.7390    1.5329    0.0003 N   0  0  0

+    5.1645   -0.5871   -0.0011 N   0  0  0

+    4.0666    1.6250    0.0005 N   0  0  0

+    4.6672   -1.8164    0.0000 C   0  0  0

+   -1.3150    0.1309   -0.0003 C   0  0  0

+    2.9090    2.2209    0.0008 C   0  0  0

+   -2.4731   -0.5586   -0.0004 N   0  0  0

+   -1.3313    1.3465    0.0002 O   0  0  0

+   -3.7515    0.1568    0.0000 C   0  0  0

+   -4.9010   -0.8529   -0.0002 C   0  0  0

+   -6.4744    0.0276    0.0003 Cl  0  0  0

+    0.8558    2.0391    0.0000 H   0  0  0

+    5.2243   -2.6684    0.0000 H   0  0  0

+    2.8804    3.2385    0.0000 H   0  0  0

+   -2.4594   -1.5765    0.0000 H   0  0  0

+   -3.1571    0.9832    0.0000 H   0  0  0

+   -4.5055    0.8408    0.0000 H   0  0  0

+   -5.4954   -1.6793    0.0000 H   0  0  0

+   -4.1470   -1.5369    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  1  0

+ 10 12  1  0

+ 10 13  2  0

+ 12 14  1  0

+ 14 15  1  0

+ 15 16  1  0

+  7  9  1  0

+  8 11  2  0

+  6 17  1  0

+  9 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 14 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+122587-20-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -1.1455    0.7898    0.0025 C   0  0  0

+   -0.8137   -0.5526    0.0014 C   0  0  0

+    0.0049    1.4980    0.0019 O   0  0  0

+   -2.4514    1.3240   -0.0013 C   0  0  0

+    0.5882   -0.6160    0.0001 C   0  0  0

+   -1.9145   -1.8950    0.0024 Cl  0  0  0

+    1.0467    0.6568    0.0005 C   0  0  0

+   -2.6546    2.8173    0.0006 C   0  0  0

+   -3.4118    0.5804   -0.0060 O   0  0  0

+    1.5539   -2.0586   -0.0016 Cl  0  0  0

+    2.4722    1.0557   -0.0001 N   0  3  0

+    2.7743    2.2356    0.0013 O   0  0  0

+    3.3429    0.2041   -0.0018 O   0  5  0

+   -1.6270    2.9571    0.0000 H   0  0  0

+   -2.7944    3.8449    0.0000 H   0  0  0

+   -3.6822    2.6775    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  4  9  2  0

+  5 10  1  0

+  7 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+  5  7  2  0

+  8 14  1  0

+  8 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+130040-14-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+    2.0261    0.1443    0.1244 C   0  0  0

+    3.2944    0.7360    0.0552 N   0  0  0

+    1.2626    0.2715    1.2777 C   0  0  0

+    1.5305   -0.5642   -0.9621 C   0  0  0

+    4.3645   -0.0032   -0.2984 C   0  0  0

+    3.4519    2.1105    0.3568 O   0  0  0

+    0.0132   -0.3107    1.3461 C   0  0  0

+    0.2808   -1.1469   -0.8945 C   0  0  0

+    5.0588   -0.8624    0.7268 C   0  0  0

+    4.7687    0.0230   -1.4417 O   0  0  0

+   -0.4810   -1.0243    0.2608 C   0  0  0

+   -2.0761   -1.7678    0.3476 S   0  0  0

+   -3.0880   -0.3570    0.0469 C   0  0  0

+   -4.2679   -0.4874   -0.6754 C   0  0  0

+   -2.7107    0.8880    0.5365 C   0  0  0

+   -5.0584    0.6206   -0.9092 C   0  0  0

+   -3.5060    1.9912    0.2989 C   0  0  0

+   -4.6771    1.8587   -0.4255 C   0  0  0

+    1.1308    1.2380    0.0000 H   0  0  0

+    2.1577   -1.3113    0.0000 H   0  0  0

+    3.5629    3.0796    0.0000 H   0  0  0

+   -0.6156    0.4350    0.0000 H   0  0  0

+    0.4153   -2.1130    0.0000 H   0  0  0

+    4.3001   -1.4755    0.0000 H   0  0  0

+    5.6719   -1.6211    0.0000 H   0  0  0

+    5.8175   -0.2493    0.0000 H   0  0  0

+   -4.6661   -1.3779    0.0000 H   0  0  0

+   -1.7485    1.0484    0.0000 H   0  0  0

+   -6.0213    0.4647    0.0000 H   0  0  0

+   -3.1111    2.8831    0.0000 H   0  0  0

+   -5.2998    2.6095    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

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+  7 11  1  0

+ 11 12  1  0

+ 12 13  1  0

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+ 13 15  1  0

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+ 15 17  2  0

+ 16 18  2  0

+  8 11  2  0

+ 17 18  1  0

+  3 19  1  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+  9 24  1  0

+  9 25  1  0

+  9 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+94339-55-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.5678   -0.1967   -0.0305 C   0  0  0

+   -1.9555    0.0294    0.0029 C   0  0  0

+    0.3196    0.9003    0.0172 C   0  0  0

+   -0.0748   -1.5190   -0.1172 C   0  0  0

+   -2.4481    1.3511    0.0813 C   0  0  0

+   -2.8452   -1.0675   -0.0429 C   0  0  0

+    1.7044    0.6497   -0.0150 C   0  0  0

+   -0.1988    2.2116    0.0949 C   0  0  0

+    1.3084   -1.7301   -0.1500 C   0  0  0

+   -0.9893   -2.5980   -0.1678 C   0  0  0

+   -1.5345    2.4314    0.1243 C   0  0  0

+   -3.8308    1.5547    0.1139 C   0  0  0

+   -2.3242   -2.3815   -0.1238 C   0  0  0

+   -4.2202   -0.8219   -0.0077 C   0  0  0

+    2.1779   -0.6637   -0.0964 C   0  0  0

+    2.6711    1.7609    0.0368 C   0  0  0

+   -4.6911    0.4750    0.0698 C   0  0  0

+    3.6662   -0.9041   -0.1298 C   0  0  0

+    3.9194    1.5631   -0.3722 C   0  0  0

+    4.3566    0.2228   -0.8949 C   0  0  0

+    4.1711   -0.9517    1.2062 O   0  0  0

+    0.4632    3.0324    0.0000 H   0  0  0

+    1.6874   -2.7141    0.0000 H   0  0  0

+   -0.6243   -3.5873    0.0000 H   0  0  0

+   -1.8989    3.4209    0.0000 H   0  0  0

+   -4.2179    2.5356    0.0000 H   0  0  0

+   -2.9848   -3.2034    0.0000 H   0  0  0

+   -4.8992   -1.6287    0.0000 H   0  0  0

+    2.3107    2.7519    0.0000 H   0  0  0

+   -5.7318    0.6453    0.0000 H   0  0  0

+    3.5326   -1.9501    0.0000 H   0  0  0

+    4.6038    2.3653    0.0000 H   0  0  0

+    5.1026   -0.5225    0.0000 H   0  0  0

+    5.2553    0.7745    0.0000 H   0  0  0

+    5.2209   -1.0507    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+  7 16  1  0

+ 12 17  2  0

+ 15 18  1  0

+ 16 19  2  0

+ 18 20  1  0

+ 18 21  1  0

+  8 11  2  0

+  9 15  1  0

+ 10 13  2  0

+ 14 17  1  0

+ 19 20  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+479-92-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -0.2564   -0.2321   -0.0023 N   0  0  0

+   -1.6305    0.0276   -0.0013 C   0  0  0

+    0.7278    0.6901   -0.0001 C   0  0  0

+    0.3461   -1.4971    0.0005 N   0  0  0

+   -2.3162    0.1511   -1.2026 C   0  0  0

+   -2.3137    0.1569    1.2013 C   0  0  0

+    1.9620   -0.0008   -0.0021 C   0  0  0

+    0.5804    1.8990    0.0026 O   0  0  0

+    1.7011   -1.3238   -0.0016 C   0  0  0

+   -0.3557   -2.7831    0.0054 C   0  0  0

+   -3.6735    0.4076   -1.1982 C   0  0  0

+   -3.6705    0.4133    1.1987 C   0  0  0

+    3.3299    0.6314   -0.0016 C   0  0  0

+    2.7302   -2.4247    0.0002 C   0  0  0

+   -4.3494    0.5414    0.0005 C   0  0  0

+    3.4896    1.5026   -1.2491 C   0  0  0

+    3.4909    1.4976    1.2493 C   0  0  0

+   -2.5009   -0.8500    0.0000 H   0  0  0

+   -2.1245    1.1572    0.0000 H   0  0  0

+   -1.2493   -2.2954    0.0000 H   0  0  0

+   -0.8434   -3.6767    0.0000 H   0  0  0

+    0.5379   -3.2708    0.0000 H   0  0  0

+   -3.8669   -0.5919    0.0000 H   0  0  0

+   -3.4816    1.4137    0.0000 H   0  0  0

+    4.1336    0.0066    0.0000 H   0  0  0

+    1.9865   -3.1199    0.0000 H   0  0  0

+    3.4254   -3.1684    0.0000 H   0  0  0

+    3.4739   -1.7295    0.0000 H   0  0  0

+   -5.3489    0.7346    0.0000 H   0  0  0

+    4.4910    1.3190    0.0000 H   0  0  0

+    3.6732    2.5040    0.0000 H   0  0  0

+    2.4882    1.6862    0.0000 H   0  0  0

+    4.4918    1.3116    0.0000 H   0  0  0

+    3.6769    2.4985    0.0000 H   0  0  0

+    2.4900    1.6836    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  2  0

+ 13 16  1  0

+ 13 17  1  0

+  7  9  2  0

+ 12 15  1  0

+  5 18  1  0

+  6 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+116-54-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.8818   -0.3616    0.0982 C   0  0  0

+   -0.4798    0.0919    0.5579 C   0  0  0

+    1.9630    0.3897    0.3595 O   0  0  0

+    1.0009   -1.4039   -0.5011 O   0  0  0

+   -0.8663    1.6863   -0.1900 Cl  0  0  0

+   -1.7171   -1.1212    0.0598 Cl  0  0  0

+    3.2750   -0.0473   -0.0834 C   0  0  0

+    0.2980    0.8072    0.0000 H   0  0  0

+    2.9411   -1.0499    0.0000 H   0  0  0

+    4.2776   -0.3812    0.0000 H   0  0  0

+    3.6089    0.9553    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  2  8  1  0

+  7  9  1  0

+  7 10  1  0

+  7 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+538-74-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    2.6877   -0.0006    0.4766 C   0  0  0

+    1.3896   -0.0017    1.2422 C   0  0  0

+    3.2831    1.1972    0.1271 C   0  0  0

+    3.2859   -1.1971    0.1289 C   0  0  0

+    0.0000   -0.0002    0.0761 S   0  0  0

+    4.4736    1.1982   -0.5751 C   0  0  0

+    4.4768   -1.1961   -0.5734 C   0  0  0

+   -1.3896   -0.0018    1.2422 C   0  0  0

+    5.0690    0.0014   -0.9279 C   0  0  0

+   -2.6877   -0.0008    0.4766 C   0  0  0

+   -3.2829   -1.1973    0.1240 C   0  0  0

+   -3.2861    1.1969    0.1320 C   0  0  0

+   -4.4738   -1.1965   -0.5784 C   0  0  0

+   -4.4766    1.1978   -0.5701 C   0  0  0

+   -5.0690    0.0009   -0.9279 C   0  0  0

+    0.8882   -0.8693    0.0000 H   0  0  0

+    1.8908   -0.8695    0.0000 H   0  0  0

+    2.7549    2.0488    0.0000 H   0  0  0

+    2.7594   -2.0498    0.0000 H   0  0  0

+    5.0009    2.0503    0.0000 H   0  0  0

+    5.0059   -2.0472    0.0000 H   0  0  0

+   -1.8908   -0.8696    0.0000 H   0  0  0

+   -0.8881   -0.8694    0.0000 H   0  0  0

+    6.0711    0.0026    0.0000 H   0  0  0

+   -2.7555   -2.0494    0.0000 H   0  0  0

+   -2.7588    2.0491    0.0000 H   0  0  0

+   -5.0019   -2.0482    0.0000 H   0  0  0

+   -5.0048    2.0494    0.0000 H   0  0  0

+   -6.0711    0.0000    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  8 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+ 11 13  1  0

+ 12 14  2  0

+ 13 15  2  0

+  7  9  2  0

+ 14 15  1  0

+  2 16  1  0

+  2 17  1  0

+  3 18  1  0

+  4 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6795-23-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    1.3714    0.0562    0.1960 C   0  0  0

+    0.0089    0.2776    0.2259 C   0  0  0

+    2.5475    1.0056    0.3033 C   0  0  1

+    1.8866   -1.2285    0.0672 C   0  0  0

+   -0.8696   -0.8257    0.0868 C   0  0  0

+   -0.4753    1.5302    0.4141 O   0  0  0

+    3.7266    0.0239    0.5906 C   0  0  1

+    2.9020    1.5062   -1.0842 C   0  0  0

+    2.3797    2.0299    1.2855 O   0  0  0

+    3.2458   -1.2117    0.0401 O   0  0  0

+    1.0153   -2.3191   -0.0189 C   0  0  0

+   -2.2504   -0.5616    0.0283 C   0  0  0

+   -0.3505   -2.1281   -0.0044 C   0  0  0

+   -1.7135    1.8612   -0.0436 C   0  0  0

+    4.7490    0.5433   -0.2812 O   0  0  0

+    4.1575    1.1881   -1.3114 C   0  0  0

+   -2.7022    0.7637   -0.0261 C   0  0  0

+   -3.4207   -1.4920    0.0155 C   0  0  0

+   -1.1882   -3.1919   -0.0781 O   0  0  0

+   -1.9862    2.9793   -0.4384 O   0  0  0

+   -4.1460    0.8221   -0.0664 C   0  0  0

+   -4.6730   -0.5978   -0.0440 C   0  0  0

+   -0.3675   -4.3589   -0.1599 C   0  0  0

+   -4.8182    1.8318   -0.1104 O   0  0  0

+    4.4950   -0.6720    0.0000 H   0  0  0

+    2.5434    2.4789    0.0000 H   0  0  0

+    2.2121    3.0530    0.0000 H   0  0  0

+    1.3988   -3.2823    0.0000 H   0  0  0

+    4.6890    2.0782    0.0000 H   0  0  0

+   -4.0989   -2.2761    0.0000 H   0  0  0

+   -2.7030   -2.2401    0.0000 H   0  0  0

+   -5.6093   -0.1528    0.0000 H   0  0  0

+   -5.1987   -1.4913    0.0000 H   0  0  0

+   -1.2155   -4.9553    0.0000 H   0  0  0

+    0.2289   -5.2069    0.0000 H   0  0  0

+    0.4805   -3.7625    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  2  0

+  5 12  1  0

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+  6 14  1  0

+  7 15  1  0

+  8 16  2  0

+ 12 17  2  0

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+ 14 20  2  0

+ 17 21  1  0

+ 18 22  1  0

+ 19 23  1  0

+ 21 24  2  0

+  7 10  1  0

+ 11 13  1  0

+ 14 17  1  0

+ 15 16  1  0

+ 21 22  1  0

+  7 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 11 28  1  0

+ 16 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 22 32  1  0

+ 22 33  1  0

+ 23 34  1  0

+ 23 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+611-13-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.4786    0.1150   -0.0012 C   0  0  0

+   -0.9746    0.2976   -0.0002 C   0  0  0

+    1.4133    1.1118   -0.0002 C   0  0  0

+    1.1294   -1.0671    0.0025 O   0  0  0

+   -1.7895   -0.7774   -0.0014 O   0  0  0

+   -1.4467    1.4185    0.0017 O   0  0  0

+    2.6694    0.4867   -0.0018 C   0  0  0

+    2.4503   -0.8471    0.0001 C   0  0  0

+   -3.2302   -0.5964   -0.0004 C   0  0  0

+    1.2339    2.1096    0.0000 H   0  0  0

+    3.5718    0.9486    0.0000 H   0  0  0

+    3.1679   -1.5631    0.0000 H   0  0  0

+   -3.1038    0.4094    0.0000 H   0  0  0

+   -4.2361   -0.4700    0.0000 H   0  0  0

+   -3.3566   -1.6022    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  7  8  2  0

+  3 10  1  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+  9 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+159092-78-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.8639   -0.4520   -0.0029 C   0  0  0

+   -0.3681   -1.2459   -0.0258 C   0  0  0

+    0.7627    0.9573    0.0189 C   0  0  0

+    2.1228   -1.0556    0.0036 C   0  0  0

+   -1.6102   -0.5715   -0.0252 C   0  0  0

+   -0.3384   -2.6412   -0.0484 C   0  0  0

+   -0.5110    1.5723    0.0187 C   0  0  0

+    1.9348    1.7264    0.0409 C   0  0  0

+    3.2458   -0.2786    0.0255 C   0  0  0

+   -2.7946   -1.3209   -0.0469 C   0  0  0

+   -1.6442    0.8423   -0.0033 C   0  0  0

+   -1.5103   -3.3430   -0.0697 C   0  0  0

+   -0.6017    3.0497    0.0416 N   0  3  0

+    3.1506    1.1079    0.0410 C   0  0  0

+    4.5796   -0.9205    0.0328 N   0  3  0

+   -2.7334   -2.6837   -0.0683 C   0  0  0

+   -4.1070   -0.6361   -0.0463 N   0  3  0

+   -1.3500    3.6017    0.8283 O   0  0  0

+    0.0720    3.7132   -0.7262 O   0  5  0

+    5.5857   -0.2342    0.0524 O   0  0  0

+    4.6711   -2.1350    0.0193 O   0  5  0

+   -4.9853   -1.0036    0.7134 O   0  0  0

+   -4.3086    0.2948   -0.8054 O   0  5  0

+    2.2052   -2.0947    0.0000 H   0  0  0

+    0.5738   -3.1455    0.0000 H   0  0  0

+    1.8774    2.7671    0.0000 H   0  0  0

+   -2.5652    1.3303    0.0000 H   0  0  0

+   -1.4868   -4.3851    0.0000 H   0  0  0

+    4.0200    1.6829    0.0000 H   0  0  0

+   -3.6162   -3.2379    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+ 13 18  2  0

+ 13 19  1  0

+ 15 20  2  0

+ 15 21  1  0

+ 17 22  2  0

+ 17 23  1  0

+  7 11  2  0

+  9 14  1  0

+ 12 16  2  0

+  4 24  1  0

+  6 25  1  0

+  8 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1689-89-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    2.0217   -0.5279   -0.0138 C   0  0  0

+    0.6545   -0.7735    0.0037 C   0  0  0

+    2.4908    0.7673   -0.0382 C   0  0  0

+    2.9760   -1.6593    0.0001 N   0  3  0

+   -0.2462    0.2856   -0.0029 C   0  0  0

+    0.1966   -2.0514    0.0278 O   0  0  0

+    1.5893    1.8349   -0.0455 C   0  0  0

+    3.9604   -1.6170    0.7161 O   0  0  0

+    2.7768   -2.6326   -0.7046 O   0  5  0

+    0.2144    1.5837   -0.0274 C   0  0  0

+   -2.3065   -0.0930    0.0235 I   0  0  0

+    2.0727    3.1826   -0.0709 C   0  0  0

+    2.4562    4.2517   -0.0910 N   0  0  0

+    3.5164    0.9506    0.0000 H   0  0  0

+   -0.1548   -3.0322    0.0000 H   0  0  0

+   -0.4609    2.3770    0.0000 H   0  0  0

+  1  2  2  0

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+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  7 12  1  0

+ 12 13  3  0

+  7 10  1  0

+  3 14  1  0

+  6 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+120-14-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -0.7541    0.7692    0.0019 C   0  0  0

+   -1.1706   -0.5621    0.0008 C   0  0  0

+    0.5927    1.0715    0.0017 C   0  0  0

+   -1.6753    1.7696   -0.0025 O   0  0  0

+   -0.2332   -1.5874   -0.0010 C   0  0  0

+   -2.4957   -0.8566    0.0010 O   0  0  0

+    1.5383    0.0386    0.0004 C   0  0  0

+   -0.9488    3.0001    0.0000 C   0  0  0

+    1.1122   -1.2951   -0.0012 C   0  0  0

+   -2.6021   -2.2816   -0.0003 C   0  0  0

+    2.9728    0.3534    0.0006 C   0  0  0

+    3.7903   -0.5427   -0.0005 O   0  0  0

+    0.9056    2.0676    0.0000 H   0  0  0

+   -0.5498   -2.5823    0.0000 H   0  0  0

+   -0.0497    2.4693    0.0000 H   0  0  0

+   -0.4180    3.8992    0.0000 H   0  0  0

+   -1.8479    3.5309    0.0000 H   0  0  0

+    1.8145   -2.0677    0.0000 H   0  0  0

+   -3.6433   -2.2039    0.0000 H   0  0  0

+   -2.6798   -3.3228    0.0000 H   0  0  0

+   -1.5609   -2.3593    0.0000 H   0  0  0

+    3.2889    1.3485    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

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+  7  9  1  0

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+  5 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1758-68-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.8859    0.2971    0.0813 C   0  0  0

+   -0.6323   -1.0924    0.0593 C   0  0  0

+    0.2359    1.2424    0.2202 C   0  0  0

+   -2.1963    0.7625   -0.0345 C   0  0  0

+    0.7538   -1.5819    0.1751 C   0  0  0

+   -1.6893   -1.9880   -0.0716 C   0  0  0

+    1.6192    0.7543    0.0278 C   0  0  0

+    0.0271    2.4096    0.4893 O   0  0  0

+   -3.2490   -0.1597   -0.1721 C   0  0  0

+   -2.4585    2.1238   -0.0135 N   0  0  0

+    1.8727   -0.6294    0.0052 C   0  0  0

+    0.9745   -2.7548    0.4080 O   0  0  0

+   -2.9870   -1.5204   -0.1807 C   0  0  0

+    2.6705    1.6510   -0.1317 C   0  0  0

+   -4.5579    0.2950   -0.2888 N   0  0  0

+    3.1729   -1.0896   -0.1764 C   0  0  0

+    3.9581    1.1764   -0.3103 C   0  0  0

+    4.2072   -0.1840   -0.3346 C   0  0  0

+   -1.5047   -3.0107    0.0000 H   0  0  0

+   -1.6730    2.8043    0.0000 H   0  0  0

+   -3.4405    2.4638    0.0000 H   0  0  0

+   -3.7768   -2.1959    0.0000 H   0  0  0

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+  1  2  1  0

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+ 14 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+95-83-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -1.2060    0.7841    0.0018 C   0  0  0

+   -1.7145   -0.5145    0.0004 C   0  0  0

+    0.1656    0.9876    0.0017 C   0  0  0

+   -2.0782    1.8794   -0.0025 N   0  0  0

+   -0.8461   -1.5953   -0.0011 C   0  0  0

+   -3.0993   -0.7264    0.0010 N   0  0  0

+    1.0255   -0.0963    0.0002 C   0  0  0

+    0.5205   -1.3844   -0.0012 C   0  0  0

+    2.7424    0.1605    0.0000 Cl  0  0  0

+    0.5479    1.9547    0.0000 H   0  0  0

+   -1.6976    2.8472    0.0000 H   0  0  0

+   -3.1067    1.7251    0.0000 H   0  0  0

+   -1.2226   -2.5647    0.0000 H   0  0  0

+   -3.7495    0.0852    0.0000 H   0  0  0

+   -3.4771   -1.6953    0.0000 H   0  0  0

+    1.1705   -2.1962    0.0000 H   0  0  0

+  1  2  2  0

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+  6 14  1  0

+  6 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91598-91-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+   -0.1358   -0.2883    0.1835 C   0  0  0

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+    2.3212   -1.5414    0.4327 C   0  0  0

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+   -3.9495    1.5275   -0.2033 C   0  0  0

+   -4.9418   -0.7179   -0.3178 O   0  0  0

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+    4.2786   -0.4296   -1.2472 O   0  0  0

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+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-31-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.7767   -0.2209    0.0600 C   0  0  0

+   -1.9214    0.6543    0.0239 C   0  0  0

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+    1.6441   -0.5361    0.1378 N   0  0  0

+    0.7827    1.5115    0.1121 O   0  0  0

+   -2.7532   -1.6659    0.0058 S   0  0  0

+   -4.4662    0.7224   -0.0575 N   0  3  0

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+   -5.4755    0.0414   -0.0909 O   0  0  0

+   -4.5511    1.9374   -0.0583 O   0  5  0

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+    3.1701    1.3335    0.0560 C   0  0  0

+    5.3085   -0.4159   -0.1341 C   0  0  0

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+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96918-17-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 35                          1 V2000

+   -1.1800   -0.3062   -0.0013 C   0  0  0

+   -2.5154    0.1368   -0.0011 C   0  0  0

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+   -4.8917   -0.3335   -0.0031 C   0  0  0

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+ 14 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+94764-55-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+   -0.3778   -0.5476   -0.0009 C   0  0  0

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+   -2.6990   -1.6982   -0.0015 C   0  0  0

+   -1.1456    1.8556    0.0007 S   0  0  0

+    1.5892    0.8883   -0.0001 C   0  0  0

+    1.8500   -1.4881    0.0029 C   0  0  0

+   -3.8574    0.8256    0.0003 C   0  0  0

+   -4.0634   -1.5562   -0.0015 C   0  0  0

+    2.4128   -0.2205   -0.0005 C   0  0  0

+   -4.6552   -0.3019   -0.0006 C   0  0  0

+    3.8840   -0.0573   -0.0009 N   0  3  0

+    4.6056   -1.0385   -0.0012 O   0  0  0

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+    0.0925   -2.6230    0.0000 H   0  0  0

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+ 11 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10517-47-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -1.1206   -0.0079    0.0036 C   0  0  0

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+ 10 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78914-75-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 42                          1 V2000

+    2.6727    0.2822   -0.1540 C   0  0  0

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+ 21 40  1  0

+ 21 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+84-11-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+    0.7389   -0.8530   -0.0300 C   0  0  0

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+   -0.9208   -2.9467    0.0000 H   0  0  0

+    3.3762    1.2387    0.0000 H   0  0  0

+    3.3317   -2.9377    0.0000 H   0  0  0

+   -3.3757    1.2394    0.0000 H   0  0  0

+   -3.3326   -2.9373    0.0000 H   0  0  0

+    4.5572   -0.8645    0.0000 H   0  0  0

+   -4.5572   -0.8637    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  7 13  2  0

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+  7 10  1  0

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+ 12 16  2  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 14 23  1  0

+ 16 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+56856-83-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+    1.1486   -0.1932    0.3103 N   0  0  0

+    0.0507    0.2338    1.1811 C   0  0  0

+    2.1188    0.6165    0.0513 N   0  0  0

+    1.1477   -1.5420   -0.2617 C   0  0  0

+   -0.9944    0.8438    0.3786 O   0  0  0

+    3.0316    0.2615   -0.6727 O   0  0  0

+   -1.9840    0.0876   -0.1218 C   0  0  0

+   -3.0686    0.7208   -0.9547 C   0  0  0

+   -2.0052   -1.1008    0.0954 O   0  0  0

+   -0.7239   -0.2641    0.0000 H   0  0  0

+    0.1428   -0.6824    0.0000 H   0  0  0

+    0.2269   -1.5414    0.0000 H   0  0  0

+    1.1471   -2.4628    0.0000 H   0  0  0

+    2.0685   -1.5426    0.0000 H   0  0  0

+   -2.6043    1.5160    0.0000 H   0  0  0

+   -3.8638    1.1851    0.0000 H   0  0  0

+   -3.5329   -0.0744    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64-17-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+   -0.0910   -0.5950    0.0000 C   0  0  0

+   -1.3411    0.2872    0.0000 C   0  0  0

+    1.0750    0.2311    0.0000 O   0  0  0

+   -0.8292   -1.4235    0.0000 H   0  0  0

+    0.6487   -1.4221    0.0000 H   0  0  0

+   -0.7013    1.1938    0.0000 H   0  0  0

+   -2.2477    0.9270    0.0000 H   0  0  0

+   -1.9809   -0.6194    0.0000 H   0  0  0

+    1.9804    0.8726    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1340-08-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 73 77                          1 V2000

+    0.8949    1.7111    0.8979 C   0  0  0

+    1.3252    1.8056   -0.3915 C   0  0  0

+    1.6928    0.9249    1.8567 C   0  0  0

+   -0.2269    2.3125    1.3293 O   0  0  0

+    0.5686    2.5590   -1.3262 C   0  0  0

+    2.4714    1.1830   -0.7797 O   0  0  0

+    2.9941    1.3221    2.1770 C   0  0  0

+    1.1478   -0.2162    2.4520 C   0  0  0

+   -1.0075    3.0532    0.5150 C   0  0  0

+   -0.6597    3.2061   -0.8385 C   0  0  0

+    0.9227    2.6657   -2.4896 O   0  0  0

+    2.0821    0.0414   -1.5460 C   0  0  2

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+    1.8951   -0.9495    3.3485 C   0  0  0

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+   -1.4675    3.9690   -1.6923 C   0  0  0

+    1.4659   -0.9184   -0.6897 O   0  0  0

+    3.3169   -0.5729   -2.2093 C   0  0  1

+    3.1893   -0.5580    3.6619 C   0  0  0

+    5.0036    0.9656    3.3905 O   0  0  0

+   -2.9498    4.4170    0.1462 C   0  0  0

+   -2.6137    4.5610   -1.1961 C   0  0  0

+   -1.1268    4.1258   -2.9966 O   0  0  0

+    0.9317   -1.9524   -1.5142 C   0  0  2

+    2.8829   -1.7738   -3.0573 C   0  0  2

+    3.9415    0.4013   -3.0477 O   0  0  0

+    3.9218   -1.2847    4.5460 O   0  0  0

+   -4.0751    5.0070    0.6243 O   0  0  0

+    0.0936   -2.9049   -0.6590 C   0  0  0

+    2.0723   -2.7299   -2.1749 C   0  0  2

+    4.0401   -2.4494   -3.5538 O   0  0  0

+   -1.0557   -2.2147   -0.1644 O   0  0  0

+    1.5301   -3.7779   -2.9811 O   0  0  0

+   -1.7356   -3.1180    0.7095 C   0  0  1

+   -2.4906   -2.3234    1.7776 C   0  0  1

+   -2.6536   -3.9080   -0.0439 O   0  0  0

+   -3.4890   -1.3856    1.0896 C   0  0  1

+   -3.1957   -3.2254    2.6327 O   0  0  0

+   -3.4731   -3.0163   -0.7974 C   0  0  2

+   -4.3703   -2.2134    0.1473 C   0  0  2

+   -4.3080   -0.7551    2.0765 O   0  0  0

+   -4.3427   -3.8191   -1.7670 C   0  0  0

+   -5.2040   -1.3390   -0.6159 O   0  0  0

+    3.2123    2.2000    0.0000 H   0  0  0

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+   -4.9563   -3.1544    0.0000 H   0  0  0

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+  1  2  2  0

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+ 42 70  1  0

+ 42 71  1  0

+ 42 72  1  0

+ 43 73  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+131432-92-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+    2.4243   -0.6524   -0.0203 C   0  0  0

+    1.2567   -1.6004   -0.1156 C   0  0  0

+    2.9189   -0.2871    1.2181 C   0  0  0

+    3.0043   -0.1525   -1.1709 C   0  0  0

+    0.0064   -0.8369   -0.1140 N   0  0  0

+    3.9897    0.5824    1.3055 C   0  0  0

+    4.0755    0.7172   -1.0835 C   0  0  0

+   -1.1757   -1.4795   -0.1920 C   0  0  0

+    4.5662    1.0869    0.1546 C   0  0  0

+   -2.4619   -0.6941   -0.1904 C   0  0  1

+   -1.2044   -2.6899   -0.2635 O   0  0  0

+   -3.3150   -1.1151    1.0079 C   0  0  0

+   -2.0572    1.2257   -0.0645 Br  0  0  0

+    0.6366   -2.3965    0.0000 H   0  0  0

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+   -3.2590   -0.0754    0.0000 H   0  0  0

+   -3.7616   -0.2102    0.0000 H   0  0  0

+   -4.2199   -1.5617    0.0000 H   0  0  0

+   -2.8684   -2.0200    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+122088-20-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 43                          1 V2000

+   -0.8354    0.4991   -0.1043 C   0  0  0

+   -2.1322   -0.0263   -0.1877 C   0  0  0

+   -0.6565    1.9515   -0.0122 C   0  0  0

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+   -2.3585   -1.5109   -0.2900 C   0  0  1

+    0.5665    2.4660    0.0648 N   0  0  0

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+   -3.0355    2.2250   -0.0860 C   0  0  0

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+   -3.6348   -1.8939    0.4572 C   0  0  2

+   -2.4826   -1.8801   -1.6649 O   0  0  0

+    1.6494    1.6966    0.0634 C   0  0  0

+    2.7696   -0.5300   -0.0050 C   0  0  0

+   -4.7770   -1.0129    0.0319 C   0  0  0

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+    2.7096   -1.9224   -0.0779 C   0  0  0

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+    0.2078   -1.3681    0.0000 H   0  0  0

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+ 20 35  1  0

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+ 22 37  1  0

+ 23 38  1  0

+ 24 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+135086-96-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+   -4.4433    0.5195    0.1174 C   0  0  0

+   -4.7727   -0.8402    0.0646 C   0  0  0

+   -3.0844    0.8923    0.0541 C   0  0  0

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+    0.0935   -0.6999   -0.2261 C   0  0  0

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+    2.4832   -1.3667   -0.4083 C   0  0  0

+    1.9258    0.9830   -0.2537 C   0  0  0

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+    3.2640    1.3004   -0.3186 C   0  0  0

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+    6.0328   -0.6324    1.2833 O   0  0  0

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+  1  2  2  0

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+ 19 31  1  0

+ 21 32  1  0

+ 21 33  1  0

+ 21 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+52417-22-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+   -4.2580    1.3087   -0.3477 C   0  0  0

+   -5.0419    0.4103    0.4234 C   0  0  0

+   -3.0891    0.9256   -0.8592 N   0  0  0

+   -4.7403    2.6146   -0.5690 C   0  0  0

+   -4.5740   -0.8998    0.6478 C   0  0  0

+   -6.2718    0.8381    0.9513 C   0  0  0

+   -2.6079   -0.3021   -0.6728 C   0  0  0

+   -5.9374    2.9913   -0.0461 C   0  0  0

+   -3.3324   -1.2582    0.0871 C   0  0  0

+   -5.3063   -1.8001    1.3913 N   0  0  0

+   -6.6997    2.1088    0.7185 C   0  0  0

+   -1.3667   -0.6744   -1.2287 C   0  0  0

+   -2.8031   -2.5474    0.2688 C   0  0  0

+   -0.8868   -1.9306   -1.0315 C   0  0  0

+   -1.6019   -2.8668   -0.2846 C   0  0  0

+    8.0980   -0.4815   -0.4811 O   0  0  0

+   16.6435    0.6332    0.3740 Cl  0  0  0

+   -4.0719    3.3165    0.0000 H   0  0  0

+   -6.9605    0.1562    0.0000 H   0  0  0

+   -6.2022    3.9236    0.0000 H   0  0  0

+   -6.2633   -1.6464    0.0000 H   0  0  0

+   -4.9609   -2.7057    0.0000 H   0  0  0

+   -7.6508    2.2955    0.0000 H   0  0  0

+   -0.7070    0.0357    0.0000 H   0  0  0

+   -3.4426   -3.2757    0.0000 H   0  0  0

+    0.0724   -2.0694    0.0000 H   0  0  0

+   -1.2885   -3.7839    0.0000 H   0  0  0

+    7.1288   -0.4815    0.0000 H   0  0  0

+    9.0672   -0.4815    0.0000 H   0  0  0

+   17.6127    0.6332    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  6 11  1  0

+  7 12  1  0

+  9 13  1  0

+ 12 14  2  0

+ 13 15  2  0

+  7  9  1  0

+  8 11  2  0

+ 14 15  1  0

+  4 18  1  0

+  6 19  1  0

+  8 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+952-97-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    0.0082   -1.0864    0.0025 C   0  0  0

+   -1.6158   -1.7699   -0.0057 S   0  0  0

+    0.6146   -0.7459    1.2059 C   0  0  0

+    0.6879   -0.8918   -1.1937 C   0  0  0

+   -2.5709   -0.2892   -0.0159 C   0  0  0

+    1.8874   -0.2110    1.2085 C   0  0  0

+    1.9608   -0.3563   -1.1834 C   0  0  0

+   -3.9476   -0.3472    0.1631 C   0  0  0

+   -1.9483    0.9401   -0.1974 C   0  0  0

+    2.5590   -0.0138    0.0154 C   0  0  0

+   -4.6930    0.8153    0.1544 C   0  0  0

+   -2.6998    2.0982   -0.2049 C   0  0  0

+    3.9234    0.5604    0.0223 N   0  3  0

+   -4.0709    2.0361   -0.0321 C   0  0  0

+    4.5161    0.7346   -1.0274 O   0  0  0

+    4.4533    0.8586    1.0777 O   0  5  0

+    0.1607    0.1825    0.0000 H   0  0  0

+    1.0311   -1.8666    0.0000 H   0  0  0

+    1.5411    0.7627    0.0000 H   0  0  0

+    2.4188   -1.2827    0.0000 H   0  0  0

+   -4.4241   -1.2642    0.0000 H   0  0  0

+   -0.9163    0.9953    0.0000 H   0  0  0

+   -5.7252    0.7642    0.0000 H   0  0  0

+   -2.2272    3.0172    0.0000 H   0  0  0

+   -4.6307    2.9048    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  6 10  1  0

+  8 11  1  0

+  9 12  2  0

+ 10 13  1  0

+ 11 14  2  0

+ 13 15  2  0

+ 13 16  1  0

+  7 10  2  0

+ 12 14  1  0

+  3 17  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+50700-49-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.2781    0.5131    0.1729 C   0  0  0

+    0.0951   -0.9006    0.0000 C   0  0  0

+    0.7644    1.5523    0.2029 C   0  0  0

+   -1.5488    0.8497    0.2955 N   0  0  0

+    1.3873   -1.2433   -0.1304 C   0  0  0

+    2.0571    1.2113    0.0726 C   0  0  0

+   -2.5116   -0.0417    0.0026 C   0  0  0

+    2.4317   -0.2037   -0.1005 C   0  0  0

+   -3.5914    0.3133   -0.9869 C   0  0  0

+   -2.5111   -1.1322    0.5348 O   0  0  0

+    3.6012   -0.5131   -0.2180 O   0  0  0

+   -0.6143   -1.6092    0.0000 H   0  0  0

+    0.5038    2.5205    0.0000 H   0  0  0

+    1.6469   -2.2118    0.0000 H   0  0  0

+    2.7658    1.9206    0.0000 H   0  0  0

+   -3.2783    1.2658    0.0000 H   0  0  0

+   -4.5439    0.6264    0.0000 H   0  0  0

+   -3.9045   -0.6392    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  2  0

+  4  7  1  0

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+  8 11  2  0

+  6  8  1  0

+  2 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+133-06-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.4023    0.0830   -0.8929 N   0  0  0

+    1.0989   -1.0733   -0.7648 C   0  0  0

+    1.1117    1.1968   -0.5617 C   0  0  0

+   -1.1692    0.1362   -1.4125 S   0  0  0

+    2.5395   -0.7046   -0.5233 C   0  0  0

+    0.6463   -2.1959   -0.8319 O   0  0  0

+    2.3692    0.7107    0.0298 C   0  0  0

+    0.7768    2.3509   -0.7210 O   0  0  0

+   -2.0315   -0.0062    0.1770 C   0  0  0

+    3.2955   -1.5173    0.5072 C   0  0  0

+    3.6103    1.4543    0.2754 C   0  0  0

+   -3.8127    0.0255   -0.1006 Cl  0  0  0

+   -1.5747   -1.5589    0.9716 Cl  0  0  0

+   -1.5643    1.3731    1.2400 Cl  0  0  0

+    4.5652   -0.7686    0.8261 C   0  0  0

+    4.7165    0.5143    0.6844 C   0  0  0

+    3.5093   -0.2545    0.0000 H   0  0  0

+    2.2779    1.7759    0.0000 H   0  0  0

+    2.4622   -2.1872    0.0000 H   0  0  0

+    3.9035   -2.3967    0.0000 H   0  0  0

+    4.3870    2.1890    0.0000 H   0  0  0

+    2.9644    2.3063    0.0000 H   0  0  0

+    5.4608   -1.3525    0.0000 H   0  0  0

+    5.7115    0.9054    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

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+  9 12  1  0

+  9 13  1  0

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+  5  7  1  0

+ 15 16  2  0

+  5 17  1  0

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+ 10 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+ 15 23  1  0

+ 16 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+25155-25-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 58                          1 V2000

+    1.1970   -0.0254    0.0172 C   0  0  0

+   -0.0002    0.6659    0.0000 C   0  0  0

+    2.5019    0.7281    0.0398 C   0  0  0

+    1.1970   -1.4075    0.0193 C   0  0  0

+   -1.1970   -0.0252   -0.0208 C   0  0  0

+    3.5880   -0.2005    0.0545 O   0  0  0

+    2.6026    1.6110   -1.2057 C   0  0  0

+    2.5631    1.6045    1.2924 C   0  0  0

+   -0.0003   -2.0988    0.0043 C   0  0  0

+   -2.5020    0.7283   -0.0394 C   0  0  0

+   -1.1969   -1.4077   -0.0249 C   0  0  0

+    4.8243    0.5925    0.0762 O   0  0  0

+   -3.5880   -0.2003   -0.0591 O   0  0  0

+   -2.6028    1.6046    1.2107 C   0  0  0

+   -2.5633    1.6112   -1.2875 C   0  0  0

+    5.9096   -0.3318   -0.0228 C   0  0  0

+   -4.8244    0.5927   -0.0766 O   0  0  0

+    5.7919   -1.1185   -1.3298 C   0  0  0

+    7.2344    0.4334   -0.0058 C   0  0  0

+    5.8646   -1.2999    1.1610 C   0  0  0

+   -5.9095   -0.3319    0.0230 C   0  0  0

+   -7.2343    0.4333    0.0103 C   0  0  0

+   -5.8670   -1.2977   -1.1628 C   0  0  0

+   -5.7889   -1.1211    1.3282 C   0  0  0

+   -0.0002    1.7028    0.0000 H   0  0  0

+    2.0950   -1.9259    0.0000 H   0  0  0

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+    2.7201    2.6412    0.0000 H   0  0  0

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+    2.6353    2.6388    0.0000 H   0  0  0

+    1.5288    1.6767    0.0000 H   0  0  0

+   -0.0004   -3.1357    0.0000 H   0  0  0

+   -2.0949   -1.9261    0.0000 H   0  0  0

+   -1.5727    1.7231    0.0000 H   0  0  0

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+   -1.5289    1.6830    0.0000 H   0  0  0

+   -2.6351    2.6456    0.0000 H   0  0  0

+   -3.5977    1.5394    0.0000 H   0  0  0

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+    6.8173   -1.2719    0.0000 H   0  0  0

+    7.7530   -0.4644    0.0000 H   0  0  0

+    8.1322    0.9520    0.0000 H   0  0  0

+    6.7158    1.3312    0.0000 H   0  0  0

+    4.8289   -1.2518    0.0000 H   0  0  0

+    5.8165   -2.3356    0.0000 H   0  0  0

+    6.9003   -1.3480    0.0000 H   0  0  0

+   -6.7157    1.3311    0.0000 H   0  0  0

+   -8.1321    0.9519    0.0000 H   0  0  0

+   -7.7529   -0.4645    0.0000 H   0  0  0

+   -6.9029   -1.3433    0.0000 H   0  0  0

+   -5.8214   -2.3336    0.0000 H   0  0  0

+   -4.8311   -1.2521    0.0000 H   0  0  0

+   -6.8139   -1.2777    0.0000 H   0  0  0

+   -5.6323   -2.1461    0.0000 H   0  0  0

+   -4.7639   -0.9645    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

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+ 21 24  1  0

+  9 11  2  0

+  2 25  1  0

+  4 26  1  0

+  7 27  1  0

+  7 28  1  0

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+  8 30  1  0

+  8 31  1  0

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+ 11 34  1  0

+ 14 35  1  0

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+ 23 53  1  0

+ 23 54  1  0

+ 23 55  1  0

+ 24 56  1  0

+ 24 57  1  0

+ 24 58  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+123-09-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -1.1572   -0.2469    0.0033 C   0  0  0

+   -0.3552   -1.3820    0.0036 C   0  0  0

+   -0.5724    1.0134    0.0015 C   0  0  0

+   -2.9120   -0.4059   -0.0022 S   0  0  0

+    1.0195   -1.2542    0.0021 C   0  0  0

+    0.8033    1.1348    0.0000 C   0  0  0

+   -3.3869    1.3449   -0.0005 C   0  0  0

+    1.5991    0.0028    0.0003 C   0  0  0

+    3.3280    0.1594   -0.0015 Cl  0  0  0

+   -0.7910   -2.3285    0.0000 H   0  0  0

+   -1.1712    1.8662    0.0000 H   0  0  0

+    1.6213   -2.1049    0.0000 H   0  0  0

+    1.2424    2.0798    0.0000 H   0  0  0

+   -2.3812    1.6177    0.0000 H   0  0  0

+   -3.6597    2.3506    0.0000 H   0  0  0

+   -4.3926    1.0721    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  8  9  1  0

+  6  8  2  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6957-71-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.3826   -0.4893   -0.1836 C   0  0  0

+   -1.8529   -0.4113   -0.0005 C   0  0  0

+    0.1383    0.7972   -0.3041 C   0  0  0

+    0.4780   -1.5877   -0.2409 C   0  0  0

+   -2.2512    0.9226   -0.0065 C   0  0  0

+   -2.8128   -1.4123    0.1631 C   0  0  0

+   -1.0145    1.7656   -0.1990 C   0  0  0

+    1.4905    0.9862   -0.4830 C   0  0  0

+    1.8306   -1.3958   -0.4212 C   0  0  0

+   -3.5814    1.2513    0.1481 C   0  0  0

+   -4.1410   -1.0741    0.3166 C   0  0  0

+    2.3434   -0.1102   -0.5443 C   0  0  0

+   -4.5270    0.2545    0.3102 C   0  0  0

+    3.7165    0.0809   -0.7261 N   0  0  0

+    4.5221    0.2403    0.3426 C   0  0  0

+    4.0723    0.1267    1.4633 O   0  0  0

+    0.0901   -2.5515    0.0000 H   0  0  0

+   -2.5272   -2.4112    0.0000 H   0  0  0

+   -0.2765    2.4969    0.0000 H   0  0  0

+   -1.6755    2.5671    0.0000 H   0  0  0

+    1.8811    1.9489    0.0000 H   0  0  0

+    2.4726   -2.2126    0.0000 H   0  0  0

+   -3.8732    2.2484    0.0000 H   0  0  0

+   -4.8632   -1.8209    0.0000 H   0  0  0

+   -5.5366    0.4996    0.0000 H   0  0  0

+    3.8890   -0.9436    0.0000 H   0  0  0

+    5.5357    0.4684    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  5 10  1  0

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+  8 12  1  0

+ 10 13  2  0

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+ 15 16  2  0

+  5  7  1  0

+  9 12  2  0

+ 11 13  1  0

+  4 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

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+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+128-66-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 43                          1 V2000

+    0.6969   -0.1150    0.0023 C   0  0  0

+   -0.6969    0.1144    0.0015 C   0  0  0

+    1.5849    0.9843    0.0012 C   0  0  0

+    1.1808   -1.4424   -0.0018 C   0  0  0

+   -1.5852   -0.9851    0.0029 C   0  0  0

+   -1.1804    1.4415   -0.0002 C   0  0  0

+    3.0441    0.7635    0.0013 C   0  0  0

+    1.0800    2.2806   -0.0003 C   0  0  0

+    2.6340   -1.6940   -0.0012 C   0  0  0

+    0.2854   -2.5074   -0.0069 C   0  0  0

+   -3.0444   -0.7638    0.0014 C   0  0  0

+   -1.0801   -2.2809    0.0052 C   0  0  0

+   -2.6335    1.6936   -0.0011 C   0  0  0

+   -0.2850    2.5070   -0.0006 C   0  0  0

+    3.5597   -0.5461    0.0031 C   0  0  0

+    3.9207    1.8468   -0.0007 C   0  0  0

+    3.0630   -2.8325   -0.0044 O   0  0  0

+   -3.5595    0.5461   -0.0007 C   0  0  0

+   -3.9218   -1.8465    0.0026 C   0  0  0

+   -3.0622    2.8323   -0.0020 O   0  0  0

+    4.9393   -0.7474    0.0027 C   0  0  0

+    5.2843    1.6284   -0.0010 C   0  0  0

+   -4.9389    0.7483   -0.0021 C   0  0  0

+   -5.2852   -1.6271    0.0017 C   0  0  0

+    5.7910    0.3392    0.0007 C   0  0  0

+   -5.7913   -0.3378   -0.0013 C   0  0  0

+    1.7387    3.0921    0.0000 H   0  0  0

+    0.6474   -3.4879    0.0000 H   0  0  0

+   -1.7387   -3.0925    0.0000 H   0  0  0

+   -0.6471    3.4875    0.0000 H   0  0  0

+    3.5468    2.8228    0.0000 H   0  0  0

+   -3.5486   -2.8228    0.0000 H   0  0  0

+    5.3275   -1.7178    0.0000 H   0  0  0

+    5.9395    2.4427    0.0000 H   0  0  0

+   -5.3265    1.7190    0.0000 H   0  0  0

+   -5.9409   -2.4410    0.0000 H   0  0  0

+    6.8252    0.1880    0.0000 H   0  0  0

+   -6.8254   -0.1861    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  2  0

+  9 17  2  0

+ 11 18  1  0

+ 11 19  2  0

+ 13 20  2  0

+ 15 21  2  0

+ 16 22  1  0

+ 18 23  2  0

+ 19 24  1  0

+ 21 25  1  0

+ 23 26  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 12  1  0

+ 13 18  1  0

+ 22 25  2  0

+ 24 26  2  0

+  8 27  1  0

+ 10 28  1  0

+ 12 29  1  0

+ 14 30  1  0

+ 16 31  1  0

+ 19 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+ 23 35  1  0

+ 24 36  1  0

+ 25 37  1  0

+ 26 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+77-09-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+   -0.0159   -0.2726    0.4033 C   0  0  0

+   -0.1590   -1.4335   -0.5484 C   0  0  0

+    1.2904    0.4382    0.1591 C   0  0  0

+   -1.1660    0.6852    0.2273 C   0  0  0

+   -0.0346   -0.8355    1.7437 O   0  0  0

+   -0.2518   -2.5814    0.2433 C   0  0  0

+   -0.2077   -1.5303   -1.9196 C   0  0  0

+    1.5510    0.9972   -1.0781 C   0  0  0

+    2.2239    0.5350    1.1747 C   0  0  0

+   -2.3230    0.2658   -0.4023 C   0  0  0

+   -1.0643    1.9804    0.7010 C   0  0  0

+   -0.1707   -2.1692    1.6564 C   0  0  0

+   -0.3940   -3.8276   -0.3699 C   0  0  0

+   -0.3493   -2.7700   -2.5206 C   0  0  0

+    2.7477    1.6498   -1.3044 C   0  0  0

+    3.4217    1.1863    0.9536 C   0  0  0

+   -3.3791    1.1419   -0.5645 C   0  0  0

+   -2.1171    2.8601    0.5414 C   0  0  0

+   -0.2203   -2.9262    2.6050 O   0  0  0

+   -0.4413   -3.9131   -1.7459 C   0  0  0

+    3.6879    1.7437   -0.2889 C   0  0  0

+   -3.2776    2.4431   -0.0949 C   0  0  0

+    4.8658    2.3847   -0.5091 O   0  0  0

+   -4.3148    3.3068   -0.2536 O   0  0  0

+   -1.0940   -1.2659    0.0000 H   0  0  0

+    0.8767    1.6302    0.0000 H   0  0  0

+    2.4978   -0.3484    0.0000 H   0  0  0

+   -2.4816   -0.6454    0.0000 H   0  0  0

+   -0.2118    2.3390    0.0000 H   0  0  0

+    0.4869   -4.1093    0.0000 H   0  0  0

+   -1.2698   -2.6804    0.0000 H   0  0  0

+    2.4749    2.5335    0.0000 H   0  0  0

+    4.0926    0.5497    0.0000 H   0  0  0

+   -4.2309    0.7816    0.0000 H   0  0  0

+   -1.9556    3.7707    0.0000 H   0  0  0

+   -0.7083   -4.7986    0.0000 H   0  0  0

+    5.6782    2.8268    0.0000 H   0  0  0

+   -5.0255    3.8986    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  2  0

+  3  9  1  0

+  4 10  2  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  2  0

+  8 15  1  0

+  9 16  2  0

+ 10 17  1  0

+ 11 18  2  0

+ 12 19  2  0

+ 13 20  2  0

+ 15 21  2  0

+ 17 22  2  0

+ 21 23  1  0

+ 22 24  1  0

+  6 12  1  0

+ 14 20  1  0

+ 16 21  1  0

+ 18 22  1  0

+  7 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 20 36  1  0

+ 23 37  1  0

+ 24 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+623-25-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.2897    0.0024   -0.4931 C   0  0  0

+   -0.6450   -1.1957   -0.2473 C   0  0  0

+   -0.6440    1.1986   -0.2428 C   0  0  0

+   -2.6940    0.0042   -1.0397 C   0  0  0

+    0.6451   -1.1973    0.2486 C   0  0  0

+    0.6464    1.1970    0.2533 C   0  0  0

+   -3.8707   -0.0020    0.3264 Cl  0  0  0

+    1.2909   -0.0007    0.4989 C   0  0  0

+    2.6977   -0.0025    1.0392 C   0  0  0

+    3.8682   -0.0001   -0.3323 Cl  0  0  0

+   -1.1685   -2.0707    0.0000 H   0  0  0

+   -1.1659    2.0746    0.0000 H   0  0  0

+   -2.1850    0.8877    0.0000 H   0  0  0

+   -3.2066    0.8857    0.0000 H   0  0  0

+    1.1670   -2.0733    0.0000 H   0  0  0

+    1.1699    2.0720    0.0000 H   0  0  0

+    2.1877   -0.8855    0.0000 H   0  0  0

+    3.2084   -0.8851    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  8  9  1  0

+  9 10  1  0

+  6  8  2  0

+  2 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106-93-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.4700    0.6035    0.0061 C   0  0  0

+   -0.4700   -0.6035   -0.0061 C   0  0  0

+    2.3351   -0.0182   -0.0002 Br  0  0  0

+   -2.3351    0.0182    0.0002 Br  0  0  0

+    1.0914    1.9406    0.0000 H   0  0  0

+   -0.7883    1.3721    0.0000 H   0  0  0

+   -1.0914   -1.9406    0.0000 H   0  0  0

+    0.7883   -1.3721    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  1  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+33813-20-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 14                          1 V2000

+   -0.2336   -0.6702    0.0020 N   0  0  0

+   -1.4271    0.0019    0.0021 C   0  0  0

+    1.0268   -0.1442    0.0005 C   0  0  0

+   -0.5896   -2.1345   -0.0026 C   0  0  0

+   -1.0929    1.7707   -0.0003 S   0  0  0

+   -2.4982   -0.7474    0.0042 N   0  0  0

+    0.9907    1.5894   -0.0016 S   0  0  0

+    2.4613   -1.0786    0.0011 S   0  0  0

+   -2.1209   -2.1598   -0.0050 C   0  0  0

+   -0.6676   -3.2713    0.0000 H   0  0  0

+    0.5364   -2.3087    0.0000 H   0  0  0

+   -3.2420   -2.3633    0.0000 H   0  0  0

+   -2.0094   -3.2938    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5  7  1  0

+  6  9  1  0

+  4 10  1  0

+  4 11  1  0

+  9 12  1  0

+  9 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+513-85-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.7128   -0.2778   -0.4665 C   0  0  0

+   -0.7128    0.2778   -0.4665 C   0  0  0

+    1.7118    0.8810   -0.4665 C   0  0  0

+    0.9119   -1.0784    0.7003 O   0  0  0

+   -1.7118   -0.8810   -0.4665 C   0  0  0

+   -0.9119    1.0784    0.7003 O   0  0  0

+    1.8290   -0.5437    0.0000 H   0  0  0

+   -1.8290    0.5437    0.0000 H   0  0  0

+    2.5809    0.1318    0.0000 H   0  0  0

+    2.4611    1.7501    0.0000 H   0  0  0

+    0.8427    1.6302    0.0000 H   0  0  0

+    1.1888   -2.1920    0.0000 H   0  0  0

+   -2.5809   -0.1318    0.0000 H   0  0  0

+   -2.4611   -1.7501    0.0000 H   0  0  0

+   -0.8427   -1.6302    0.0000 H   0  0  0

+   -1.1888    2.1920    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  1  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+999-29-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    1.8712   -0.1981   -0.0009 C   0  0  0

+    0.5841    0.5858    0.0002 C   0  0  0

+    3.0491    0.4456   -0.0002 O   0  0  0

+    1.8429   -1.4060    0.0025 O   0  0  0

+   -0.5514   -0.3398   -0.0009 N   0  0  0

+    4.2892   -0.3096   -0.0013 C   0  0  0

+   -1.8112    0.1391   -0.0001 C   0  0  0

+    5.4751    0.6571   -0.0001 C   0  0  0

+   -2.8978   -0.7467   -0.0012 C   0  0  0

+   -2.0057    1.3421    0.0015 O   0  0  0

+   -4.0662   -0.3025   -0.0005 N   0  3  0

+   -5.1169    0.0969    0.0001 N   0  5  0

+    1.2041    1.3841    0.0000 H   0  0  0

+   -0.1390    1.2921    0.0000 H   0  0  0

+   -0.3900   -1.3377    0.0000 H   0  0  0

+    3.6692   -1.1080    0.0000 H   0  0  0

+    5.0123   -1.0159    0.0000 H   0  0  0

+    6.1138   -0.1264    0.0000 H   0  0  0

+    6.2586    1.2958    0.0000 H   0  0  0

+    4.8364    1.4406    0.0000 H   0  0  0

+   -2.7364   -1.7446    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  7 10  2  0

+  9 11  2  0

+ 11 12  2  0

+  2 13  1  0

+  2 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99520-64-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 41                          1 V2000

+    0.7875   -0.5811    0.1159 C   0  0  0

+   -0.5717   -0.3135    0.0650 C   0  0  0

+    1.6969    0.5657    0.0935 C   0  0  0

+    1.1926   -1.9162    0.1790 C   0  0  0

+   -1.1318    1.0234   -0.0104 C   0  0  0

+   -1.5643   -1.2918    0.0798 C   0  0  0

+    3.0785    0.3803    0.1448 C   0  0  0

+    1.1390    1.8659    0.0191 C   0  0  0

+    2.6706   -2.2129    0.2335 C   0  0  0

+    0.2314   -2.9005    0.1883 C   0  0  0

+   -2.5952    0.8206   -0.0423 C   0  0  0

+   -0.2621    2.0743   -0.0323 C   0  0  0

+   -2.8513   -0.5713    0.0133 C   0  0  0

+   -1.1327   -2.6105    0.1481 C   0  0  0

+    3.6426   -1.0179    0.2248 C   0  0  0

+    3.9006    1.4695    0.1222 C   0  0  0

+    2.0203    2.9610   -0.0026 C   0  0  0

+    3.2929   -1.7340   -0.9608 O   0  0  0

+   -3.6628    1.7107   -0.1119 C   0  0  0

+   -4.1702   -1.0199   -0.0013 C   0  0  0

+    3.3668    2.7518    0.0487 C   0  0  0

+   -4.9598    1.2419   -0.1252 C   0  0  0

+   -5.2119   -0.1192   -0.0699 C   0  0  0

+    2.9078   -3.2309    0.0000 H   0  0  0

+    0.5342   -3.9009    0.0000 H   0  0  0

+   -0.6361    3.0504    0.0000 H   0  0  0

+   -1.8313   -3.3880    0.0000 H   0  0  0

+    4.6872   -1.0549    0.0000 H   0  0  0

+    4.9376    1.3381    0.0000 H   0  0  0

+    1.6428    3.9357    0.0000 H   0  0  0

+   -3.4818    2.7402    0.0000 H   0  0  0

+   -4.3702   -2.0458    0.0000 H   0  0  0

+    4.0120    3.5742    0.0000 H   0  0  0

+   -5.7569    1.9181    0.0000 H   0  0  0

+   -6.1982   -0.4652    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  2  0

+  9 18  1  0

+ 11 19  1  0

+ 13 20  1  0

+ 16 21  2  0

+ 19 22  2  0

+ 20 23  2  0

+  8 12  1  0

+  9 15  1  0

+ 10 14  2  0

+ 11 13  2  0

+ 15 18  1  0

+ 17 21  1  0

+ 22 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+ 23 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+141-43-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.7546   -0.6481   -0.3060 C   0  0  0

+   -0.6456   -0.6638    0.3105 C   0  0  0

+    1.4674    0.5606    0.1286 N   0  0  0

+   -1.3668    0.4938   -0.1160 O   0  0  0

+    0.5768   -1.6832    0.0000 H   0  0  0

+    1.7406   -1.0097    0.0000 H   0  0  0

+   -1.6228   -1.0486    0.0000 H   0  0  0

+   -0.4440   -1.6945    0.0000 H   0  0  0

+    2.5176    0.5509    0.0000 H   0  0  0

+    0.9507    1.4749    0.0000 H   0  0  0

+   -1.9221    1.3852    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  1  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+36164-42-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -1.3280    0.6112   -0.0596 C   0  0  0

+   -1.5828   -0.7820   -0.1168 C   0  0  0

+   -0.0122    1.0738   -0.2235 C   0  0  0

+   -2.3358    1.4641    0.1539 N   0  0  0

+   -0.5224   -1.6777   -0.3350 C   0  0  0

+   -2.9028   -1.2404    0.0481 C   0  0  0

+    1.0051    0.1701   -0.4363 C   0  0  0

+   -3.5660    1.0392    0.3132 C   0  0  0

+    0.7424   -1.2042   -0.4901 C   0  0  0

+   -3.8861   -0.3150    0.2573 C   0  0  0

+    2.3146    0.6299   -0.5995 N   0  0  0

+    3.3007    0.1470    0.1821 C   0  0  0

+    4.7314    0.5409   -0.0804 C   0  0  0

+    3.0366   -0.6046    1.0966 O   0  0  0

+    0.1886    2.0952    0.0000 H   0  0  0

+   -0.7001   -2.7033    0.0000 H   0  0  0

+   -3.1202   -2.2584    0.0000 H   0  0  0

+   -4.3381    1.7374    0.0000 H   0  0  0

+    1.5380   -1.8754    0.0000 H   0  0  0

+   -4.8830   -0.6144    0.0000 H   0  0  0

+    2.3758    1.6690    0.0000 H   0  0  0

+    5.0077   -0.4627    0.0000 H   0  0  0

+    5.7350    0.8172    0.0000 H   0  0  0

+    4.4551    1.5445    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  7 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 12 14  2  0

+  7  9  1  0

+  8 10  1  0

+  3 15  1  0

+  5 16  1  0

+  6 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7704-40-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.1482    0.9242   -0.0024 C   0  0  0

+   -1.1494   -0.5440   -0.0013 C   0  0  0

+    0.0001    1.5918   -0.0026 N   0  0  0

+   -2.3856    1.6058    0.0026 C   0  0  0

+    0.0001   -1.2141    0.0001 N   0  0  0

+   -2.3838   -1.2214   -0.0011 C   0  0  0

+    1.1482    0.9244   -0.0017 C   0  0  0

+   -3.5417    0.8984    0.0084 C   0  0  0

+    1.1493   -0.5441    0.0004 C   0  0  0

+   -3.5455   -0.5047   -0.0021 C   0  0  0

+    2.3857    1.6059   -0.0017 C   0  0  0

+    2.3838   -1.2215    0.0012 C   0  0  0

+   -4.7628   -1.1819   -0.0019 N   0  0  0

+    3.5417    0.8984   -0.0007 C   0  0  0

+    3.5455   -0.5047    0.0010 C   0  0  0

+    4.7628   -1.1819    0.0023 N   0  0  0

+   -2.4094    2.6503    0.0000 H   0  0  0

+   -2.4104   -2.2658    0.0000 H   0  0  0

+   -4.4524    1.4104    0.0000 H   0  0  0

+    2.4096    2.6504    0.0000 H   0  0  0

+    2.4104   -2.2659    0.0000 H   0  0  0

+   -5.6591   -0.6452    0.0000 H   0  0  0

+   -4.7794   -2.2265    0.0000 H   0  0  0

+    4.4524    1.4104    0.0000 H   0  0  0

+    4.7794   -2.2265    0.0000 H   0  0  0

+    5.6591   -0.6452    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  7 11  1  0

+  9 12  1  0

+ 10 13  1  0

+ 11 14  2  0

+ 12 15  2  0

+ 15 16  1  0

+  7  9  1  0

+  8 10  1  0

+ 14 15  1  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1912-24-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+    0.9226   -0.7265    0.0516 C   0  0  0

+   -0.2183   -1.4071    0.0184 N   0  0  0

+    0.9017    0.6039    0.0680 N   0  0  0

+    2.1275   -1.3987    0.0748 N   0  0  0

+   -1.3764   -0.7563    0.0018 C   0  0  0

+   -0.2533    1.2491    0.0514 C   0  0  0

+    3.3848   -0.6476    0.1113 C   0  0  0

+   -1.3907    0.5744    0.0183 N   0  0  0

+   -2.5634   -1.4595   -0.0322 N   0  0  0

+   -0.2763    2.9848    0.0735 Cl  0  0  0

+    4.4457   -1.4648    0.8513 C   0  0  0

+    3.8570   -0.3739   -1.3180 C   0  0  0

+   -3.8400   -0.7411   -0.0506 C   0  0  0

+   -4.9913   -1.7481   -0.0875 C   0  0  0

+    2.1423   -2.3998    0.0000 H   0  0  0

+    2.8770    0.2153    0.0000 H   0  0  0

+   -2.5523   -2.4607    0.0000 H   0  0  0

+    3.8347   -2.2580    0.0000 H   0  0  0

+    5.2389   -2.0758    0.0000 H   0  0  0

+    5.0567   -0.6716    0.0000 H   0  0  0

+    4.3591   -1.2401    0.0000 H   0  0  0

+    4.7232    0.1282    0.0000 H   0  0  0

+    3.3549    0.4923    0.0000 H   0  0  0

+   -3.2536    0.0704    0.0000 H   0  0  0

+   -4.5801   -0.0668    0.0000 H   0  0  0

+   -5.6505   -0.9945    0.0000 H   0  0  0

+   -5.7449   -2.4073    0.0000 H   0  0  0

+   -4.3321   -2.5017    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7 11  1  0

+  7 12  1  0

+  9 13  1  0

+ 13 14  1  0

+  6  8  2  0

+  4 15  1  0

+  7 16  1  0

+  9 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+157730-35-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.9180    0.5384    0.0039 C   0  0  0

+   -0.7727   -0.8719    0.0032 C   0  0  0

+    0.1952    1.3467    0.0029 C   0  0  0

+   -2.2821    0.7858    0.0000 N   0  0  0

+    0.4292   -1.4302    0.0016 N   0  0  0

+   -2.0200   -1.3926    0.0045 N   0  0  0

+    1.4563    0.7269    0.0012 C   0  0  0

+   -2.9084   -0.4279   -0.0028 C   0  0  0

+   -2.9292    2.1001   -0.0004 C   0  0  0

+    1.5379   -0.6907    0.0006 C   0  0  0

+    2.6510    1.4682   -0.0004 C   0  0  0

+   -4.2705   -0.6115   -0.0066 N   0  0  0

+    2.8153   -1.2820   -0.0016 C   0  0  0

+    3.8367    0.7973   -0.0025 C   0  0  0

+    3.8880   -0.5276   -0.0030 N   0  0  0

+    0.1071    2.3737    0.0000 H   0  0  0

+   -2.0044    2.5554    0.0000 H   0  0  0

+   -3.3845    3.0249    0.0000 H   0  0  0

+   -3.8540    1.6448    0.0000 H   0  0  0

+    2.6302    2.4988    0.0000 H   0  0  0

+   -4.9005    0.2044    0.0000 H   0  0  0

+   -4.6620   -1.5651    0.0000 H   0  0  0

+    2.9076   -2.3087    0.0000 H   0  0  0

+    4.7169    1.3337    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  1  0

+  5 10  2  0

+  7 11  1  0

+  8 12  1  0

+ 10 13  1  0

+ 11 14  2  0

+ 13 15  2  0

+  6  8  2  0

+  7 10  1  0

+ 14 15  1  0

+  3 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+205-82-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+   -0.5223    0.0180   -0.0053 C   0  0  0

+   -0.0478   -1.3077   -0.0041 C   0  0  0

+    0.6414    0.9196   -0.0025 C   0  0  0

+   -1.9166    0.2496   -0.0034 C   0  0  0

+    1.4275   -1.2592   -0.0015 C   0  0  0

+   -0.9560   -2.3761   -0.0047 C   0  0  0

+    1.7736    0.0959   -0.0001 C   0  0  0

+    0.8655    2.2878   -0.0025 C   0  0  0

+   -2.8078   -0.8512    0.0045 C   0  0  0

+   -2.4339    1.5538   -0.0087 C   0  0  0

+    2.4710   -2.1702   -0.0005 C   0  0  0

+   -2.2966   -2.1625   -0.0039 C   0  0  0

+    3.0877    0.5695    0.0029 C   0  0  0

+    2.1708    2.7760    0.0010 C   0  0  0

+   -4.1928   -0.6151    0.0119 C   0  0  0

+   -3.7824    1.7460   -0.0030 C   0  0  0

+    3.7885   -1.7145    0.0027 C   0  0  0

+    3.2715    1.9629    0.0040 C   0  0  0

+    4.1179   -0.3865    0.0050 C   0  0  0

+   -4.6595    0.6641    0.0081 C   0  0  0

+   -0.5920   -3.3605    0.0000 H   0  0  0

+    0.0545    2.9539    0.0000 H   0  0  0

+   -1.7843    2.3781    0.0000 H   0  0  0

+    2.2704   -3.2004    0.0000 H   0  0  0

+   -2.9553   -2.9795    0.0000 H   0  0  0

+    2.3164    3.8154    0.0000 H   0  0  0

+   -4.8648   -1.4213    0.0000 H   0  0  0

+   -4.1658    2.7230    0.0000 H   0  0  0

+    4.5632   -2.4225    0.0000 H   0  0  0

+    4.2375    2.3733    0.0000 H   0  0  0

+    5.1237   -0.0866    0.0000 H   0  0  0

+   -5.6946    0.8372    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  2  0

+  6 12  1  0

+  7 13  2  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  2  0

+ 11 17  1  0

+ 13 18  1  0

+ 13 19  1  0

+ 15 20  2  0

+  5  7  1  0

+  9 12  2  0

+ 14 18  2  0

+ 16 20  1  0

+ 17 19  2  0

+  6 21  1  0

+  8 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+947-72-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+    1.3448   -0.4449   -0.0015 C   0  0  0

+    0.0378   -1.1081   -0.0011 C   0  0  0

+    1.3895    0.9678   -0.0011 C   0  0  0

+    2.5349   -1.1748    0.0034 C   0  0  0

+   -1.1285   -0.3101   -0.0002 C   0  0  0

+   -0.0760   -2.4997   -0.0011 C   0  0  0

+    0.1868    1.7108    0.0002 C   0  0  0

+    2.6350    1.6122   -0.0015 C   0  0  0

+    3.7321   -0.5175    0.0033 C   0  0  0

+   -1.0171    1.1005   -0.0003 C   0  0  0

+   -2.3838   -0.9343    0.0002 C   0  0  0

+   -1.3135   -3.0776   -0.0002 C   0  0  0

+    3.7804    0.8716   -0.0023 C   0  0  0

+   -2.4594    2.0666    0.0008 Cl  0  0  0

+   -2.4628   -2.2961   -0.0002 C   0  0  0

+    2.5097   -2.2217    0.0000 H   0  0  0

+    0.7837   -3.0977    0.0000 H   0  0  0

+    0.2309    2.7571    0.0000 H   0  0  0

+    2.6855    2.6582    0.0000 H   0  0  0

+    4.6239   -1.0664    0.0000 H   0  0  0

+   -3.2576   -0.3572    0.0000 H   0  0  0

+   -1.3973   -4.1214    0.0000 H   0  0  0

+    4.7087    1.3561    0.0000 H   0  0  0

+   -3.4021   -2.7590    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  8 13  2  0

+ 10 14  1  0

+ 11 15  2  0

+  7 10  1  0

+  9 13  1  0

+ 12 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17722-52-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.3278    1.1079   -0.1418 N   0  0  0

+   -1.3060    0.1813   -0.1101 C   0  0  0

+    1.0136    0.7119   -0.0844 C   0  0  0

+   -2.7482    0.6107   -0.0285 C   0  0  0

+   -1.0255   -0.9981   -0.1473 O   0  0  0

+    2.0166    1.6662    0.0191 C   0  0  0

+    1.3430   -0.6367   -0.1251 C   0  0  0

+   -3.6482   -0.6264   -0.0068 C   0  0  0

+    3.3395    1.2727    0.0755 C   0  0  0

+    2.6670   -1.0248   -0.0683 C   0  0  0

+   -5.0904   -0.1971    0.0748 C   0  0  0

+    3.6654   -0.0712    0.0290 C   0  0  0

+   -5.3698    0.9778    0.1118 O   0  0  0

+   -6.0646   -1.1199    0.1063 O   0  0  0

+    5.3289   -0.5624    0.1002 Cl  0  0  0

+   -0.5699    2.1164    0.0000 H   0  0  0

+   -2.3419    1.5649    0.0000 H   0  0  0

+   -3.6504    1.1222    0.0000 H   0  0  0

+    1.7744    2.6747    0.0000 H   0  0  0

+    0.5931   -1.3532    0.0000 H   0  0  0

+   -4.0545   -1.5806    0.0000 H   0  0  0

+   -2.7460   -1.1379    0.0000 H   0  0  0

+    4.0914    1.9871    0.0000 H   0  0  0

+    2.9122   -2.0325    0.0000 H   0  0  0

+   -6.8176   -1.8331    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  2  2  0

+  6  3  2  0

+  7  3  1  0

+  8  4  1  0

+  9  6  1  0

+ 10  7  2  0

+ 11  8  1  0

+ 12  9  2  0

+ 13 11  2  0

+ 14 11  1  0

+ 15 12  1  0

+ 10 12  1  0

+  1 16  1  0

+  4 17  1  0

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+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13909-09-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 34                          1 V2000

+    2.0960    0.1340   -0.2882 C   0  0  0

+    0.8168    0.8047   -0.0432 N   0  0  0

+    3.1905    1.1830   -0.4946 C   0  0  0

+    2.4504   -0.7431    0.9142 C   0  0  0

+   -0.3358    0.2158   -0.4190 C   0  0  0

+    4.5264    0.4826   -0.7505 C   0  0  0

+    3.7864   -1.4436    0.6583 C   0  0  0

+   -1.5126    0.8328   -0.1935 N   0  0  0

+   -0.3139   -0.8713   -0.9609 O   0  0  0

+    4.8809   -0.3946    0.4519 C   0  0  0

+   -2.7654    0.1926   -0.6020 C   0  0  0

+   -1.5359    1.9871    0.3819 N   0  0  0

+    6.2168   -1.0950    0.1960 C   0  0  0

+   -3.2924   -0.6740    0.5436 C   0  0  0

+   -2.5994    2.5447    0.5856 O   0  0  0

+   -4.8342   -1.4619    0.0409 Cl  0  0  0

+    1.3356   -0.5546    0.0000 H   0  0  0

+    0.8222    1.8305    0.0000 H   0  0  0

+    3.7619    2.0350    0.0000 H   0  0  0

+    2.4050    1.8429    0.0000 H   0  0  0

+    1.4292   -0.8404    0.0000 H   0  0  0

+    2.2527   -1.7497    0.0000 H   0  0  0

+    5.5476    0.5800    0.0000 H   0  0  0

+    4.7241    1.4892    0.0000 H   0  0  0

+    3.2150   -2.2956    0.0000 H   0  0  0

+    4.5719   -2.1035    0.0000 H   0  0  0

+    5.6412    0.2941    0.0000 H   0  0  0

+   -2.9013    1.2094    0.0000 H   0  0  0

+   -3.7694    0.4032    0.0000 H   0  0  0

+    5.7404   -2.0036    0.0000 H   0  0  0

+    7.1254   -1.5714    0.0000 H   0  0  0

+    6.6932   -0.1864    0.0000 H   0  0  0

+   -3.1565   -1.6908    0.0000 H   0  0  0

+   -2.2884   -0.8846    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  2  0

+  6 10  1  0

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+ 10 13  1  0

+ 11 14  1  0

+ 12 15  2  0

+ 14 16  1  0

+  7 10  1  0

+  1 17  1  0

+  2 18  1  0

+  3 19  1  0

+  3 20  1  0

+  4 21  1  0

+  4 22  1  0

+  6 23  1  0

+  6 24  1  0

+  7 25  1  0

+  7 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 13 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 14 33  1  0

+ 14 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142438-62-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -0.3113    0.1751   -0.2934 C   0  0  0

+    0.6854   -0.9754   -0.0683 C   0  0  0

+    0.1889   -0.6292   -1.3630 O   0  0  0

+    0.4824    1.4449   -0.1220 C   0  0  0

+   -1.7572    0.1324    0.1292 C   0  0  0

+    2.0152   -0.2651    0.2327 C   0  0  0

+    0.3554   -2.2948    0.6327 C   0  0  0

+    1.7600    1.1729    0.1686 N   0  0  0

+    0.0249    2.5627   -0.2329 O   0  0  0

+   -2.5728   -0.8129   -0.3635 O   0  0  0

+   -2.1823    0.9492    0.9116 O   0  0  0

+    2.5039   -0.6456    1.6317 C   0  0  0

+    2.9943   -0.6328   -0.7410 O   0  0  0

+   -3.9660   -0.8540    0.0437 C   0  0  0

+   -0.5950   -2.0571    0.0000 H   0  0  0

+    0.1177   -3.2452    0.0000 H   0  0  0

+    1.3058   -2.5325    0.0000 H   0  0  0

+    2.4645    1.8537    0.0000 H   0  0  0

+    1.9020   -1.4186    0.0000 H   0  0  0

+    3.2769   -1.2475    0.0000 H   0  0  0

+    3.1058    0.1274    0.0000 H   0  0  0

+    3.9114   -0.9772    0.0000 H   0  0  0

+   -3.9949    0.1252    0.0000 H   0  0  0

+   -4.9452   -0.8829    0.0000 H   0  0  0

+   -3.9371   -1.8332    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  4  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  6 13  1  0

+ 10 14  1  0

+  2  3  1  0

+  6  8  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+133591-35-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+    0.5682    0.3618   -0.0087 C   0  0  0

+   -0.9051    0.4219   -0.0025 C   0  0  0

+    1.0204    1.6895   -0.0234 C   0  0  0

+    1.4849   -0.6869    0.0021 C   0  0  0

+   -1.2479    1.7820   -0.0138 C   0  0  0

+   -1.9041   -0.5488    0.0113 C   0  0  0

+   -0.0815    2.5258   -0.0263 N   0  0  0

+    2.3888    1.9434   -0.0317 C   0  0  0

+    2.8360   -0.4155   -0.0083 C   0  0  0

+    1.0008   -2.1138    0.0256 C   0  0  0

+   -2.5910    2.1465   -0.0115 C   0  0  0

+   -3.2286   -0.1682    0.0138 C   0  0  0

+    3.2848    0.8964   -0.0255 C   0  0  0

+    2.8910    3.3642   -0.0480 C   0  0  0

+    3.8118   -1.5284    0.0036 N   0  3  0

+   -3.5692    1.1758    0.0018 C   0  0  0

+   -4.2917   -1.1981    0.0280 N   0  3  0

+    4.5183   -1.7085    0.9793 O   0  0  0

+    3.9082   -2.2642   -0.9623 O   0  5  0

+   -5.4630   -0.8643    0.0302 O   0  0  0

+   -3.9950   -2.3794    0.0374 O   0  5  0

+   -1.6513   -1.5575    0.0000 H   0  0  0

+   -0.0391    3.5648    0.0000 H   0  0  0

+    0.0160   -1.7797    0.0000 H   0  0  0

+    0.6667   -3.0986    0.0000 H   0  0  0

+    1.9856   -2.4479    0.0000 H   0  0  0

+   -2.8566    3.1519    0.0000 H   0  0  0

+    4.3062    1.0919    0.0000 H   0  0  0

+    3.8715    3.0176    0.0000 H   0  0  0

+    3.2376    4.3447    0.0000 H   0  0  0

+    1.9105    3.7108    0.0000 H   0  0  0

+   -4.5713    1.4537    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  5  7  1  0

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+ 11 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+ 16 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+81340-58-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+   -0.2645   -0.0726    0.0031 C   0  0  0

+    0.5948   -1.1945   -0.0194 C   0  0  0

+    0.2568    1.2370    0.0252 C   0  0  0

+   -1.6643   -0.2701   -0.0027 C   0  0  0

+    1.9955   -1.0324   -0.0203 C   0  0  0

+    0.0395   -2.4940   -0.0418 C   0  0  0

+    1.7158    1.4407    0.0250 C   0  0  0

+   -0.6151    2.3205    0.0465 C   0  0  0

+   -2.5121    0.8427    0.0195 C   0  0  0

+   -2.1881   -1.5853   -0.0302 C   0  0  0

+    2.5721    0.3229    0.0026 C   0  0  0

+    2.8145   -2.1559   -0.0432 C   0  0  0

+   -1.3669   -2.6573   -0.0417 C   0  0  0

+    0.8936   -3.6025   -0.0641 C   0  0  0

+    2.2591    2.7252    0.0462 C   0  0  0

+   -1.9840    2.1154    0.0460 C   0  0  0

+   -3.9802    0.6526    0.0134 N   0  3  0

+    3.9540    0.5126    0.0018 C   0  0  0

+    2.2598   -3.4243   -0.0650 C   0  0  0

+    3.6266    2.8907    0.0451 C   0  0  0

+   -4.6746    1.2982   -0.7512 O   0  0  0

+   -4.4936   -0.1493    0.7728 O   0  5  0

+    4.4702    1.7895    0.0230 C   0  0  0

+   -0.2346    3.2950    0.0000 H   0  0  0

+   -3.2244   -1.7285    0.0000 H   0  0  0

+    3.8545   -2.0423    0.0000 H   0  0  0

+   -1.7750   -3.6206    0.0000 H   0  0  0

+    0.4936   -4.5692    0.0000 H   0  0  0

+    1.6297    3.5608    0.0000 H   0  0  0

+   -2.6280    2.9399    0.0000 H   0  0  0

+    4.5967   -0.3129    0.0000 H   0  0  0

+    2.8880   -4.2608    0.0000 H   0  0  0

+    4.0324    3.8549    0.0000 H   0  0  0

+    5.5069    1.9301    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 23 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+73198-02-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -1.0374   -2.8737   -0.2902 C   0  0  0

+   -2.3315   -3.4633   -0.1495 O   0  0  0

+   -1.0182   -1.5129    0.4090 C   0  0  0

+    0.3488   -0.8901    0.2603 C   0  0  0

+   -2.0138   -0.6285   -0.2131 N   0  0  0

+    0.5281    0.4264    0.0007 C   0  0  0

+    1.5639   -1.5102    0.3557 N   0  0  0

+   -1.8789    0.7009    0.3940 C   0  0  0

+    1.9510    0.6586   -0.0789 C   0  0  0

+   -0.6207    1.3918   -0.1522 C   0  0  0

+    2.5638   -0.6011    0.1543 C   0  0  0

+   -3.0921    1.5306    0.0613 C   0  0  0

+    2.7174    1.8026   -0.3218 C   0  0  0

+    3.9509   -0.7267    0.1471 C   0  0  0

+   -3.9784    1.0615   -0.6128 O   0  0  0

+   -3.1882    2.7906    0.5138 O   0  0  0

+    4.0818    1.6484   -0.3231 C   0  0  0

+    4.6841    0.4222   -0.0959 C   0  0  0

+   -0.7532   -3.8608    0.0000 H   0  0  0

+   -0.0193   -2.7374    0.0000 H   0  0  0

+   -3.2663   -3.8892    0.0000 H   0  0  0

+   -1.9581   -1.9272    0.0000 H   0  0  0

+   -2.9709   -1.0016    0.0000 H   0  0  0

+    1.7001   -2.5283    0.0000 H   0  0  0

+   -1.0224    0.1338    0.0000 H   0  0  0

+    0.1318    2.0910    0.0000 H   0  0  0

+   -1.2221    2.2246    0.0000 H   0  0  0

+    2.2855    2.7346    0.0000 H   0  0  0

+    4.4035   -1.6488    0.0000 H   0  0  0

+   -3.2663    3.8148    0.0000 H   0  0  0

+    4.6731    2.4884    0.0000 H   0  0  0

+    5.7097    0.3650    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  1  0

+  5  3  1  0

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+  7  4  1  0

+  8  5  1  0

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+ 11  7  1  0

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+  8 10  1  0

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+  8 25  1  0

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+ 10 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+107-07-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    1.1492    0.4998    0.0000 C   0  0  0

+    0.1188   -0.6311    0.0000 C   0  0  0

+    2.4659   -0.0555    0.0000 O   0  0  0

+   -1.5425    0.0695    0.0000 Cl  0  0  0

+    1.7117    1.4999    0.0000 H   0  0  0

+    0.2191    1.1718    0.0000 H   0  0  0

+   -0.4437   -1.6312    0.0000 H   0  0  0

+    1.0489   -1.3031    0.0000 H   0  0  0

+    3.5232   -0.5014    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  1  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17024-18-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.4163   -0.3358    0.0010 C   0  0  0

+   -1.8812   -0.3887    0.0010 C   0  0  0

+    0.2172    0.9273    0.0001 C   0  0  0

+    0.3574   -1.4979   -0.0039 C   0  0  0

+   -2.6041    0.8255    0.0001 C   0  0  0

+   -2.5690   -1.6036    0.0013 C   0  0  0

+    1.6179    0.9895    0.0001 C   0  0  0

+   -0.5633    2.1069   -0.0011 C   0  0  0

+    1.7199   -1.4039   -0.0037 C   0  0  0

+   -1.9107    2.0582   -0.0012 C   0  0  0

+   -4.0056    0.7865    0.0001 C   0  0  0

+   -3.9348   -1.6081    0.0008 C   0  0  0

+    2.3468   -0.1634    0.0010 C   0  0  0

+   -4.6494   -0.4160    0.0008 C   0  0  0

+    3.8253   -0.0925    0.0009 N   0  3  0

+    4.4841   -1.1169    0.0017 O   0  0  0

+    4.3830    0.9903    0.0002 O   0  5  0

+   -0.1049   -2.4374    0.0000 H   0  0  0

+   -2.0402   -2.5073    0.0000 H   0  0  0

+    2.1026    1.9176    0.0000 H   0  0  0

+   -0.0844    3.0380    0.0000 H   0  0  0

+    2.2989   -2.2763    0.0000 H   0  0  0

+   -2.4555    2.9523    0.0000 H   0  0  0

+   -4.5560    1.6772    0.0000 H   0  0  0

+   -4.4494   -2.5200    0.0000 H   0  0  0

+   -5.6962   -0.4414    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  4 18  1  0

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+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96-33-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+   -0.0423   -0.0053   -0.0010 C   0  0  0

+   -1.3259    0.7102    0.0008 C   0  0  0

+    1.1148    0.6863    0.0008 O   0  0  0

+   -0.0239   -1.2205    0.0008 O   0  0  0

+   -2.4682    0.0274   -0.0010 C   0  0  0

+    2.3831   -0.0206   -0.0010 C   0  0  0

+   -1.3412    1.7211    0.0000 H   0  0  0

+   -3.3513    0.5196    0.0000 H   0  0  0

+   -2.4529   -0.9835    0.0000 H   0  0  0

+    1.8909   -0.9037    0.0000 H   0  0  0

+    3.2662   -0.5128    0.0000 H   0  0  0

+    2.8753    0.8625    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  2  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  6 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3694-52-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.4550   -0.3580    0.0355 C   0  0  0

+   -0.5134    0.6289   -0.0642 C   0  0  0

+    1.8891    0.0077    0.0155 N   0  3  0

+    0.0810   -1.6838    0.1594 C   0  0  0

+   -1.8640    0.2797   -0.0445 C   0  0  0

+   -0.1372    1.9722   -0.1839 N   0  0  0

+    2.6361   -0.5014   -0.8008 O   0  0  0

+    2.3223    0.8177    0.8154 O   0  5  0

+   -1.2570   -2.0292    0.1842 C   0  0  0

+   -2.2298   -1.0520    0.0747 C   0  0  0

+   -2.8471    1.2716   -0.1443 N   0  0  0

+    0.8056   -2.4248    0.0000 H   0  0  0

+    0.8668    2.2291    0.0000 H   0  0  0

+   -0.8617    2.7132    0.0000 H   0  0  0

+   -1.5310   -3.0287    0.0000 H   0  0  0

+   -3.2320   -1.3160    0.0000 H   0  0  0

+   -2.5744    2.2715    0.0000 H   0  0  0

+   -3.8494    1.0078    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  6 13  1  0

+  6 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4251-89-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 59                          1 V2000

+   -5.4764    0.6751    0.4174 C   0  0  0

+   -6.2547    1.6178   -0.2978 C   0  0  0

+   -4.2225    1.0628    0.9232 C   0  0  0

+   -5.9511   -0.6396    0.6286 C   0  0  0

+   -7.5632    1.1995   -0.8208 C   0  0  0

+   -5.8193    2.8538   -0.4951 N   0  0  0

+   -3.7972    2.3869    0.6906 C   0  0  0

+   -3.4330    0.1747    1.6260 N   0  0  0

+   -7.1512   -1.0409    0.1616 C   0  0  0

+   -7.9986   -0.1241   -0.5933 C   0  0  0

+   -8.3769    2.0820   -1.5329 C   0  0  0

+   -4.6380    3.2691   -0.0355 C   0  0  0

+   -2.5570    2.8429    1.1665 C   0  0  0

+   -2.5755   -0.4983    0.6413 C   0  0  0

+   -9.2442   -0.5315   -1.0880 C   0  0  0

+   -9.5874    1.6560   -2.0030 C   0  0  0

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+   -2.9981    4.9974    0.2149 C   0  0  0

+   -0.7759   -2.2035    0.3307 C   0  0  0

+    0.0942   -3.1676    1.0172 N   0  0  0

+    0.9209   -3.8019   -0.0184 C   0  0  0

+    1.0050   -2.3858    1.8641 C   0  0  0

+    0.6050   -5.2978   -0.0776 C   0  0  0

+    1.1637   -3.0797    3.2184 C   0  0  0

+    1.6196   -6.0764   -1.3485 Cl  0  0  0

+   14.3154    0.4583   -0.4658 Cl  0  0  0

+   22.7621    2.3683   -0.3997 Cl  0  0  0

+   -5.2810   -1.3259    0.0000 H   0  0  0

+   -4.0902   -0.5240    0.0000 H   0  0  0

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+    0.2287   -3.2936    0.0000 H   0  0  0

+    1.3776   -4.0147    0.0000 H   0  0  0

+    2.0987   -2.8658    0.0000 H   0  0  0

+   15.2746    0.4583    0.0000 H   0  0  0

+   23.7213    2.3683    0.0000 H   0  0  0

+  1  2  2  0

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+ 27 54  1  0

+ 27 55  1  0

+ 27 56  1  0

+ 29 57  1  0

+ 30 58  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+880-93-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -2.3737   -0.0238   -0.0233 N   0  3  0

+   -3.1927   -0.5366    0.7182 O   0  5  0

+   -2.7032    0.8943   -0.7526 O   0  0  0

+   -0.9765   -0.5124   -0.0336 C   0  0  0

+    0.0910    0.3997    0.0183 C   0  0  0

+   -0.7191   -1.8481   -0.0876 C   0  0  0

+    1.4222   -0.0874    0.0079 C   0  0  0

+   -0.1349    1.7855    0.0797 C   0  0  0

+    0.5894   -2.3268   -0.0977 C   0  0  0

+    1.6484   -1.4727   -0.0539 C   0  0  0

+    2.4901    0.8249    0.0593 C   0  0  0

+    0.9240    2.6389    0.1283 C   0  0  0

+    3.0562   -2.0104   -0.0659 C   0  0  0

+    2.2329    2.1600    0.1181 C   0  0  0

+   -1.5151   -2.5257    0.0000 H   0  0  0

+   -1.1112    2.1590    0.0000 H   0  0  0

+    0.7601   -3.3581    0.0000 H   0  0  0

+    3.4767    0.4795    0.0000 H   0  0  0

+    0.7535    3.6702    0.0000 H   0  0  0

+    2.6832   -2.9869    0.0000 H   0  0  0

+    4.0327   -2.3834    0.0000 H   0  0  0

+    3.4292   -1.0339    0.0000 H   0  0  0

+    3.0289    2.8375    0.0000 H   0  0  0

+  2  1  1  0

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+ 13 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+101-72-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -0.3667   -0.8111    0.1640 C   0  0  0

+   -1.6615   -1.3007    0.3736 N   0  0  0

+    0.3130   -0.1798    1.1978 C   0  0  0

+    0.2403   -0.9618   -1.0758 C   0  0  0

+   -2.7648   -0.4703    0.1628 C   0  0  0

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+    1.5177   -0.4794   -1.2824 C   0  0  0

+   -4.0352   -0.8919    0.5358 C   0  0  0

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+   -5.1234   -0.0683    0.3263 C   0  0  0

+   -3.6867    1.6000   -0.6218 C   0  0  0

+    3.4896    0.6457   -0.4600 N   0  0  0

+   -4.9502    1.1751   -0.2541 C   0  0  0

+    4.6070    0.1235    0.3305 C   0  0  0

+    5.4612   -0.7991   -0.5414 C   0  0  0

+    5.4637    1.2871    0.8334 C   0  0  0

+   -1.8031   -2.2925    0.0000 H   0  0  0

+   -0.2147    0.6718    0.0000 H   0  0  0

+    0.2992   -1.9619    0.0000 H   0  0  0

+    1.5279    1.3023    0.0000 H   0  0  0

+    2.0476   -1.3296    0.0000 H   0  0  0

+   -4.1985   -1.8803    0.0000 H   0  0  0

+   -1.6694    1.1678    0.0000 H   0  0  0

+   -6.0491   -0.4513    0.0000 H   0  0  0

+   -3.5278    2.5892    0.0000 H   0  0  0

+    3.5275    1.6468    0.0000 H   0  0  0

+   -5.7213    1.8147    0.0000 H   0  0  0

+    4.0163   -0.6857    0.0000 H   0  0  0

+    4.7261   -1.4797    0.0000 H   0  0  0

+    6.1418   -1.5342    0.0000 H   0  0  0

+    6.1963   -0.1185    0.0000 H   0  0  0

+    6.2705    0.6931    0.0000 H   0  0  0

+    6.0577    2.0939    0.0000 H   0  0  0

+    4.6569    1.8811    0.0000 H   0  0  0

+  1  2  1  0

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+ 17 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+93673-32-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 38                          1 V2000

+   -0.0288    0.6930   -0.1237 C   0  0  0

+   -1.3694    0.9927   -0.1622 C   0  0  0

+    0.8333    1.8552   -0.2030 C   0  0  0

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+   -0.3951   -1.7166    0.0492 C   0  0  0

+   -0.9096    3.1147    0.8563 O   0  0  0

+   -1.7721   -1.4460    0.0237 C   0  0  0

+   -3.6644    0.1450   -0.1239 C   0  0  0

+    2.7601    0.3477   -0.0700 C   0  0  0

+    2.5505   -2.0686    0.1013 C   0  0  0

+   -2.7077   -2.4988    0.0968 C   0  0  0

+   -4.5109   -0.9153   -0.0508 C   0  0  0

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+   -4.0369   -2.2216    0.0588 C   0  0  0

+    4.7159   -1.0349    0.0516 C   0  0  0

+   -2.5012    2.8357    0.0000 H   0  0  0

+    0.4233    3.9811    0.0000 H   0  0  0

+    2.7973    2.5234    0.0000 H   0  0  0

+   -0.0460   -2.7067    0.0000 H   0  0  0

+   -4.0452    1.1233    0.0000 H   0  0  0

+    1.9560   -2.9338    0.0000 H   0  0  0

+   -2.3781   -3.4955    0.0000 H   0  0  0

+   -5.5468   -0.7451    0.0000 H   0  0  0

+    4.7693    1.0563    0.0000 H   0  0  0

+    4.3733   -3.1216    0.0000 H   0  0  0

+   -4.7245   -3.0149    0.0000 H   0  0  0

+    5.7613   -1.1313    0.0000 H   0  0  0

+  1  2  2  0

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+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6691-68-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 46                          1 V2000

+    1.9728    0.3881    0.1085 C   0  0  0

+    0.6754    0.7115    0.5854 C   0  0  0

+    2.9241    1.4198   -0.0282 C   0  0  0

+    2.2878   -0.8663   -0.2106 N   0  0  0

+   -0.2850   -0.3099    0.7268 C   0  0  0

+    0.3658    2.0436    0.9094 C   0  0  0

+    2.5884    2.6965    0.2955 C   0  0  0

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+    0.0966   -1.6215    0.3823 C   0  0  0

+   -1.5547   -0.0350    1.1870 N   0  0  0

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+    5.1061    2.0055   -0.6401 O   0  0  0

+    4.5849   -0.0315   -0.8119 O   0  5  0

+    1.7778   -3.1791   -0.4444 C   0  0  0

+   -0.8085   -2.6906    0.4971 C   0  0  0

+   -2.3743    0.2712    0.0070 C   0  0  0

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+   -6.5874   -0.0316    0.1965 C   0  0  0

+   -0.5995    2.3142    0.0000 H   0  0  0

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+   -6.4320    2.4405    0.0000 H   0  0  0

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+   -7.1566    0.5711    0.0000 H   0  0  0

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+   -6.9967   -0.9468    0.0000 H   0  0  0

+   -5.6722   -0.4409    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 23 41  1  0

+ 24 42  1  0

+ 24 43  1  0

+ 24 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1163-19-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+    1.0608   -0.2551   -1.1202 C   0  0  0

+    1.0085   -1.3129   -0.2236 C   0  0  0

+    2.1993    0.5359   -1.1918 C   0  0  0

+    0.0009    0.0028   -1.9312 O   0  0  0

+    2.0904   -1.5772    0.5968 C   0  0  0

+   -0.5406   -2.3929   -0.1238 Br  0  0  0

+    3.2788    0.2684   -0.3699 C   0  0  0

+    2.2743    1.9778   -2.4129 Br  0  0  0

+   -1.0603    0.2591   -1.1213 C   0  0  0

+    3.2244   -0.7871    0.5242 C   0  0  0

+    2.0198   -3.0185    1.8189 Br  0  0  0

+    4.8300    1.3454   -0.4669 Br  0  0  0

+   -1.0096    1.3157   -0.2232 C   0  0  0

+   -2.1983   -0.5323   -1.1955 C   0  0  0

+    4.7015   -1.1499    1.6478 Br  0  0  0

+   -2.0908    1.5752    0.5998 C   0  0  0

+    0.5366    2.3999   -0.1240 Br  0  0  0

+   -3.2770   -0.2696   -0.3710 C   0  0  0

+   -2.2737   -1.9682   -2.4236 Br  0  0  0

+   -3.2224    0.7817    0.5280 C   0  0  0

+   -2.0222    3.0145    1.8243 Br  0  0  0

+   -4.8276   -1.3473   -0.4715 Br  0  0  0

+   -4.6987    1.1383    1.6547 Br  0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 16 20  2  0

+ 16 21  1  0

+ 18 22  1  0

+ 20 23  1  0

+  7 10  1  0

+ 18 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106-27-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+    1.3759   -0.0914   -0.0747 C   0  0  0

+    0.1904    0.5288    0.0332 O   0  0  0

+    2.6509    0.6713    0.1775 C   0  0  0

+    1.4206   -1.2624   -0.3690 O   0  0  0

+   -1.0382   -0.2061   -0.2098 C   0  0  0

+    3.8489   -0.2617   -0.0104 C   0  0  0

+   -2.2361    0.7269   -0.0219 C   0  0  0

+    5.1434    0.5127    0.2456 C   0  0  0

+   -3.5306   -0.0475   -0.2779 C   0  0  0

+   -3.6318   -1.2123    0.7090 C   0  0  0

+   -4.7286    0.8855   -0.0900 C   0  0  0

+    3.4445    1.4655    0.0000 H   0  0  0

+    1.9603    1.5566    0.0000 H   0  0  0

+   -1.8319   -1.0003    0.0000 H   0  0  0

+   -0.3477   -1.0915    0.0000 H   0  0  0

+    3.0553   -1.0560    0.0000 H   0  0  0

+    4.5395   -1.1470    0.0000 H   0  0  0

+   -1.4424    1.5211    0.0000 H   0  0  0

+   -2.9267    1.6122    0.0000 H   0  0  0

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+   -4.7504   -1.1151    0.0000 H   0  0  0

+   -3.7290   -2.3309    0.0000 H   0  0  0

+   -2.5132   -1.3095    0.0000 H   0  0  0

+   -4.0387    1.7714    0.0000 H   0  0  0

+   -5.6145    1.5754    0.0000 H   0  0  0

+   -5.4185   -0.0004    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  2  0

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+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99522-79-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 59                          1 V2000

+   -2.0593    0.6132    0.5007 C   0  0  0

+   -1.3739   -0.5517   -0.1658 C   0  0  0

+   -1.1840    1.8306    0.4055 C   0  0  0

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+   -1.0466   -0.4857   -1.5070 C   0  0  0

+   -1.4549    2.8226   -0.4602 C   0  0  0

+   -0.0503    1.9348    1.2443 C   0  0  0

+   -3.5687    1.8897   -1.0034 C   0  0  0

+   -4.4655   -0.0137    0.1099 C   0  0  0

+   -0.4490   -2.7570   -0.0484 C   0  0  0

+   -0.4178   -1.5544   -2.1186 C   0  0  0

+   -2.5478    2.7576   -1.2808 N   0  0  0

+   -0.5439    4.0212   -0.5275 C   0  0  0

+    1.1620    1.5527    0.7910 O   0  0  0

+   -0.1679    2.3691    2.3750 O   0  0  0

+   -4.9143    2.0921   -1.6509 C   0  0  0

+   -4.7239   -1.0450   -0.7213 O   0  0  0

+   -5.1614    0.1654    1.0919 O   0  0  0

+   -0.1165   -2.6887   -1.3887 C   0  0  0

+   -0.1314   -3.9741    0.7318 N   0  3  0

+    2.0899    1.7758    1.8546 C   0  0  0

+   -5.8577   -1.7316   -0.1875 C   0  0  0

+    0.4226   -4.9155    0.1931 O   0  0  0

+   -0.4240   -4.0340    1.9126 O   0  5  0

+    3.4707    1.3670    1.4106 C   0  0  0

+    3.6593    0.8869    0.1894 C   0  0  0

+    5.0137    0.4859   -0.2461 C   0  0  0

+    5.2156   -0.0198   -1.5310 C   0  0  0

+    6.0967    0.6168    0.6237 C   0  0  0

+    6.4822   -0.3918   -1.9314 C   0  0  0

+    7.3587    0.2411    0.2109 C   0  0  0

+    7.5512   -0.2644   -1.0622 C   0  0  0

+   -2.5643   -0.1078    0.0000 H   0  0  0

+   -1.8906   -2.0260    0.0000 H   0  0  0

+   -0.6877    0.3180    0.0000 H   0  0  0

+    0.3944   -1.2151    0.0000 H   0  0  0

+   -2.8759    3.5744    0.0000 H   0  0  0

+    0.1569    3.4886    0.0000 H   0  0  0

+   -0.0113    4.7220    0.0000 H   0  0  0

+   -1.2447    4.5538    0.0000 H   0  0  0

+   -4.7834    2.9625    0.0000 H   0  0  0

+   -5.7847    2.2230    0.0000 H   0  0  0

+   -5.0452    1.2217    0.0000 H   0  0  0

+    0.6319   -3.1520    0.0000 H   0  0  0

+    2.6133    2.4835    0.0000 H   0  0  0

+    1.6039    2.5097    0.0000 H   0  0  0

+   -6.3137   -0.9787    0.0000 H   0  0  0

+   -6.6106   -2.1876    0.0000 H   0  0  0

+   -5.4017   -2.4845    0.0000 H   0  0  0

+    4.0656    2.0157    0.0000 H   0  0  0

+    3.0644    0.2382    0.0000 H   0  0  0

+    4.6232   -0.6708    0.0000 H   0  0  0

+    6.1710    1.4939    0.0000 H   0  0  0

+    6.4088   -1.2690    0.0000 H   0  0  0

+    7.9575    0.8863    0.0000 H   0  0  0

+    8.3043   -0.7201    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

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+ 15 22  1  0

+ 18 23  1  0

+ 21 24  2  0

+ 21 25  1  0

+ 22 26  1  0

+ 26 27  2  0

+ 27 28  1  0

+ 28 29  1  0

+ 28 30  2  0

+ 29 31  2  0

+ 30 32  1  0

+ 31 33  1  0

+  9 13  1  0

+ 12 20  2  0

+ 32 33  2  0

+  1 34  1  0

+  5 35  1  0

+  6 36  1  0

+ 12 37  1  0

+ 13 38  1  0

+ 14 39  1  0

+ 14 40  1  0

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+ 17 42  1  0

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+ 20 45  1  0

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+ 22 47  1  0

+ 23 48  1  0

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+ 27 52  1  0

+ 29 53  1  0

+ 30 54  1  0

+ 31 55  1  0

+ 32 56  1  0

+ 33 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16301-26-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+    0.4642   -0.2073   -0.2536 N   0  3  0

+   -0.6409    0.3732   -0.5788 N   0  0  0

+    1.7460    0.4253   -0.5748 C   0  0  0

+    0.4420   -1.2789    0.3249 O   0  5  0

+   -1.9227   -0.2593   -0.2576 C   0  0  0

+    2.5267    0.6800    0.7162 C   0  0  0

+   -2.7327    0.6642    0.6545 C   0  0  0

+    1.8945    1.3421    0.0000 H   0  0  0

+    0.9991    0.9773    0.0000 H   0  0  0

+   -2.6716   -0.8086    0.0000 H   0  0  0

+   -1.4407   -1.0532    0.0000 H   0  0  0

+    2.8148   -0.2030    0.0000 H   0  0  0

+    3.4097    0.9681    0.0000 H   0  0  0

+    2.2386    1.5630    0.0000 H   0  0  0

+   -2.0345    1.2766    0.0000 H   0  0  0

+   -3.3451    1.3624    0.0000 H   0  0  0

+   -3.4309    0.0518    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

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+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+137-17-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -1.2370    0.6888    0.0017 C   0  0  0

+   -1.2179   -0.6941    0.0006 C   0  0  0

+   -0.0512    1.3997    0.0017 C   0  0  0

+   -2.5534    1.4224   -0.0034 C   0  0  0

+   -0.0135   -1.3695   -0.0005 C   0  0  0

+   -2.5129   -1.4648    0.0011 C   0  0  0

+    1.1571    0.7305    0.0006 C   0  0  0

+    1.1800   -0.6582   -0.0005 C   0  0  0

+    2.4491    1.5062    0.0001 C   0  0  0

+    2.4000   -1.3382   -0.0012 N   0  0  0

+   -0.0691    2.4414    0.0000 H   0  0  0

+   -2.0462    2.3325    0.0000 H   0  0  0

+   -3.4635    1.9296    0.0000 H   0  0  0

+   -3.0606    0.5123    0.0000 H   0  0  0

+    0.0002   -2.4113    0.0000 H   0  0  0

+   -3.0457   -0.5695    0.0000 H   0  0  0

+   -3.4082   -1.9976    0.0000 H   0  0  0

+   -1.9801   -2.3601    0.0000 H   0  0  0

+    2.9854    0.6130    0.0000 H   0  0  0

+    3.3423    2.0425    0.0000 H   0  0  0

+    1.9128    2.3994    0.0000 H   0  0  0

+    2.4157   -2.3799    0.0000 H   0  0  0

+    3.2943   -0.8037    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

+  7  8  2  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  6 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91828-72-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+    0.2853    0.0879   -0.1106 C   0  0  0

+   -0.2219   -1.2255    0.0033 C   0  0  0

+    1.6814    0.2768   -0.1939 C   0  0  0

+   -0.6022    1.1840   -0.1452 C   0  0  0

+   -1.6733   -1.4142    0.0869 C   0  0  0

+    0.6562   -2.3110    0.0336 C   0  0  0

+    2.5308   -0.8229   -0.1638 C   0  0  0

+    2.2570    1.6295   -0.3117 C   0  0  0

+   -1.9390    1.0118   -0.0733 C   0  0  0

+   -2.5096   -0.2757    0.0508 C   0  0  0

+   -2.2388   -2.6857    0.2001 C   0  0  0

+    2.0152   -2.1045   -0.0491 C   0  0  0

+    4.0193   -0.6066   -0.2561 C   0  0  2

+    3.5347    1.8254   -0.0100 C   0  0  0

+   -2.8255    2.1966   -0.1137 N   0  3  0

+   -3.8993   -0.4460    0.1292 C   0  0  0

+   -3.5962   -2.8182    0.2744 C   0  0  0

+    4.4002    0.6885    0.4583 C   0  0  1

+    4.4043   -0.5238   -1.6297 O   0  0  0

+   -3.7914    2.2094   -0.8556 O   0  0  0

+   -2.5891    3.1586    0.5949 O   0  5  0

+   -4.4223   -1.7009    0.2391 C   0  0  0

+    4.2419    0.5189    1.8684 O   0  0  0

+   -0.2144    2.1521    0.0000 H   0  0  0

+    0.2791   -3.2834    0.0000 H   0  0  0

+    1.6173    2.4532    0.0000 H   0  0  0

+   -1.6287   -3.5316    0.0000 H   0  0  0

+    2.6625   -2.9223    0.0000 H   0  0  0

+    4.2040   -1.6330    0.0000 H   0  0  0

+    3.9254    2.7924    0.0000 H   0  0  0

+   -4.5296    0.3849    0.0000 H   0  0  0

+   -4.0200   -3.7712    0.0000 H   0  0  0

+    5.4258    0.8776    0.0000 H   0  0  0

+    5.4239   -0.3045    0.0000 H   0  0  0

+   -5.4576   -1.8267    0.0000 H   0  0  0

+    3.5303   -0.2435    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  7  2  0

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+ 18 23  1  0

+  7 12  1  0

+  9 10  1  0

+ 14 18  1  0

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+ 11 27  1  0

+ 12 28  1  0

+ 13 29  1  0

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+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 22 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1563-66-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -0.7384    0.2860   -0.3430 C   0  0  0

+   -1.9291    0.8323    0.1127 C   0  0  0

+    0.3883    1.1072   -0.4361 C   0  0  0

+   -0.8854   -1.0329   -0.6496 O   0  0  0

+   -2.9564   -0.2833    0.1199 C   0  0  0

+   -2.0077    2.1639    0.4610 C   0  0  0

+    1.5683    0.5930   -0.8755 O   0  0  0

+    0.3061    2.4422   -0.0828 C   0  0  0

+   -2.0637   -1.5410   -0.0010 C   0  0  0

+   -0.8899    2.9729    0.3642 C   0  0  0

+    2.3367   -0.1353   -0.0435 C   0  0  0

+   -2.7418   -2.6060   -0.8652 C   0  0  0

+   -1.7224   -2.1033    1.3803 C   0  0  0

+    3.5519   -0.5578   -0.4451 N   0  0  0

+    1.9345   -0.4117    1.0694 O   0  0  0

+    4.3880   -1.3503    0.4601 C   0  0  0

+   -3.6302    0.4302    0.0000 H   0  0  0

+   -3.7151   -0.9057    0.0000 H   0  0  0

+   -2.8944    2.5843    0.0000 H   0  0  0

+    1.1120    3.0022    0.0000 H   0  0  0

+   -0.9922    3.9489    0.0000 H   0  0  0

+   -3.5696   -2.0789    0.0000 H   0  0  0

+   -3.2689   -3.4338    0.0000 H   0  0  0

+   -1.9140   -3.1331    0.0000 H   0  0  0

+   -2.5613   -2.6125    0.0000 H   0  0  0

+   -1.2132   -2.9422    0.0000 H   0  0  0

+   -0.8835   -1.5941    0.0000 H   0  0  0

+    4.0620    0.2805    0.0000 H   0  0  0

+    3.7129   -2.0625    0.0000 H   0  0  0

+    5.1002   -2.0254    0.0000 H   0  0  0

+    5.0631   -0.6381    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

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+  4  9  1  0

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+  7 11  1  0

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+  5  9  1  0

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+  5 17  1  0

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+ 12 24  1  0

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+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95-53-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.5262    0.7330    0.0018 C   0  0  0

+   -0.5691   -0.6553    0.0004 C   0  0  0

+    0.6916    1.3847    0.0017 C   0  0  0

+   -1.8069    1.5273   -0.0028 C   0  0  0

+    0.6139   -1.3837   -0.0011 C   0  0  0

+   -1.7989   -1.3175    0.0010 N   0  0  0

+    1.8671    0.6567    0.0001 C   0  0  0

+    1.8280   -0.7258   -0.0013 C   0  0  0

+    0.7244    2.4237    0.0000 H   0  0  0

+   -1.2590    2.4107    0.0000 H   0  0  0

+   -2.6903    2.0752    0.0000 H   0  0  0

+   -2.3548    0.6439    0.0000 H   0  0  0

+    0.5852   -2.4228    0.0000 H   0  0  0

+   -2.6833   -0.7713    0.0000 H   0  0  0

+   -1.8297   -2.3565    0.0000 H   0  0  0

+    2.7823    1.1496    0.0000 H   0  0  0

+    2.7135   -1.2702    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

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+  7  8  1  0

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+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1122-58-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.3147   -0.0001    0.0032 C   0  0  0

+    0.4007   -1.1972    0.0029 C   0  0  0

+    0.4010    1.1973    0.0008 C   0  0  0

+   -1.7064    0.0000    0.0000 N   0  0  0

+    1.7792   -1.1539    0.0003 C   0  0  0

+    1.7791    1.1540   -0.0018 C   0  0  0

+   -2.4388    1.2688    0.0004 C   0  0  0

+   -2.4389   -1.2687   -0.0036 C   0  0  0

+    2.4200   -0.0001   -0.0019 N   0  0  0

+   -0.1000   -2.1130    0.0000 H   0  0  0

+   -0.0997    2.1131    0.0000 H   0  0  0

+    2.3226   -2.0450    0.0000 H   0  0  0

+    2.3226    2.0451    0.0000 H   0  0  0

+   -1.5348    1.7906    0.0000 H   0  0  0

+   -2.9606    2.1728    0.0000 H   0  0  0

+   -3.3428    0.7470    0.0000 H   0  0  0

+   -3.3428   -0.7468    0.0000 H   0  0  0

+   -2.9608   -2.1726    0.0000 H   0  0  0

+   -1.5350   -1.7906    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  6  2  0

+  4  7  1  0

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+  5 12  1  0

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+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3096-63-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.3535   -0.0001   -0.2490 C   0  0  0

+    0.3295   -1.2020   -0.1147 C   0  0  0

+    0.3296    1.2022   -0.1146 C   0  0  0

+   -1.7228   -0.0002   -0.5243 N   0  0  0

+    1.6848   -1.1984    0.1519 C   0  0  0

+   -0.4072   -2.5086   -0.2602 C   0  0  0

+    1.6845    1.1986    0.1519 C   0  0  0

+   -0.4072    2.5087   -0.2600 C   0  0  0

+   -2.4112    0.0000    0.7667 O   0  0  0

+    2.3615   -0.0001    0.2850 C   0  0  0

+   -1.7229   -1.0325    0.0000 H   0  0  0

+    2.2064   -2.0892    0.0000 H   0  0  0

+   -1.3064   -2.0016    0.0000 H   0  0  0

+   -0.9142   -3.4078    0.0000 H   0  0  0

+    0.4920   -3.0156    0.0000 H   0  0  0

+    2.2061    2.0895    0.0000 H   0  0  0

+    0.4920    3.0158    0.0000 H   0  0  0

+   -0.9143    3.4079    0.0000 H   0  0  0

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+  1  2  2  0

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+  7 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+602-87-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+    1.1311    0.1097   -0.0002 C   0  0  0

+   -0.1723   -0.4176   -0.0169 C   0  0  0

+    1.3887    1.4755    0.0619 C   0  0  0

+    2.2671   -0.6919   -0.0506 C   0  0  0

+   -1.2462    0.4865    0.0320 C   0  0  0

+   -0.3143   -1.8135   -0.0819 C   0  0  0

+    0.3255    2.3242    0.1081 C   0  0  0

+    2.8876    1.6525    0.0610 C   0  0  0

+    3.4669    0.2229   -0.0131 C   0  0  0

+    2.0942   -2.0404   -0.1189 C   0  0  0

+   -0.9786    1.8234    0.0927 C   0  0  0

+   -2.6435   -0.0021    0.0176 N   0  3  0

+    0.8089   -2.5877   -0.1255 C   0  0  0

+   -3.4808    0.5674   -0.6592 O   0  0  0

+   -2.9558   -0.9736    0.6825 O   0  5  0

+   -1.2653   -2.2531    0.0000 H   0  0  0

+    0.4857    3.3596    0.0000 H   0  0  0

+    3.8898    1.9580    0.0000 H   0  0  0

+    2.6726    2.6779    0.0000 H   0  0  0

+    4.0258   -0.6633    0.0000 H   0  0  0

+    4.3992    0.7009    0.0000 H   0  0  0

+    2.9296   -2.6727    0.0000 H   0  0  0

+   -1.7794    2.4990    0.0000 H   0  0  0

+    0.7038   -3.6301    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  5 12  1  0

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+ 12 14  2  0

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+  8  9  1  0

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+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+15403-45-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 39                          1 V2000

+    0.6667   -0.3261    0.5240 C   0  0  0

+   -0.6666    0.3251    0.5244 C   0  0  0

+    1.7865    0.3870    0.1152 C   0  0  0

+    0.7945   -1.6531    0.9400 C   0  0  0

+   -1.7862   -0.3874    0.1153 C   0  0  0

+   -0.7944    1.6521    0.9417 C   0  0  0

+    3.0391   -0.2284    0.1165 C   0  0  0

+    2.0287   -2.2650    0.9431 C   0  0  0

+   -3.0391    0.2283    0.1169 C   0  0  0

+   -2.0282    2.2640    0.9452 C   0  0  0

+    3.1571   -1.5654    0.5317 C   0  0  0

+    4.2319    0.5203   -0.3158 C   0  0  0

+   -3.1570    1.5647    0.5327 C   0  0  0

+   -4.2320   -0.5200   -0.3160 C   0  0  0

+    4.3992   -2.1849    0.5360 N   0  0  0

+    4.3098    0.9951   -1.5747 O   0  0  0

+    5.1456    0.7098    0.4626 O   0  0  0

+   -4.3989    2.1843    0.5374 N   0  0  0

+   -4.3107   -0.9923   -1.5757 O   0  0  0

+   -5.1449   -0.7114    0.4629 O   0  0  0

+    5.4854    1.7331   -2.0008 C   0  0  0

+   -5.4864   -1.7299   -2.0023 C   0  0  0

+    1.7310    1.3921    0.0000 H   0  0  0

+   -0.0345   -2.2242    0.0000 H   0  0  0

+   -1.7309   -1.3925    0.0000 H   0  0  0

+    0.0346    2.2232    0.0000 H   0  0  0

+    2.0764   -3.2705    0.0000 H   0  0  0

+   -2.0756    3.2695    0.0000 H   0  0  0

+    4.4605   -3.1897    0.0000 H   0  0  0

+    5.2387   -1.6294    0.0000 H   0  0  0

+   -4.4601    3.1891    0.0000 H   0  0  0

+   -5.2385    1.6289    0.0000 H   0  0  0

+    6.0206    0.8805    0.0000 H   0  0  0

+    6.3380    2.2683    0.0000 H   0  0  0

+    4.9502    2.5857    0.0000 H   0  0  0

+   -6.0214   -0.8772    0.0000 H   0  0  0

+   -6.3391   -2.2649    0.0000 H   0  0  0

+   -4.9514   -2.5826    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  7 12  1  0

+  9 13  2  0

+  9 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 12 17  2  0

+ 13 18  1  0

+ 14 19  1  0

+ 14 20  2  0

+ 16 21  1  0

+ 19 22  1  0

+  8 11  2  0

+ 10 13  1  0

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+  4 24  1  0

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+ 15 29  1  0

+ 15 30  1  0

+ 18 31  1  0

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+ 21 33  1  0

+ 21 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142-78-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 45                          1 V2000

+   -1.4456   -0.3814    0.0230 C   0  0  0

+   -2.6883    0.4753    0.2732 C   0  0  0

+   -0.1905    0.4718    0.2169 C   0  0  0

+   -3.9245   -0.3651    0.0822 C   0  0  0

+    1.0522   -0.3849   -0.0333 C   0  0  0

+   -5.1444    0.1824    0.2516 N   0  0  0

+   -3.8217   -1.5342   -0.2239 O   0  0  0

+    2.3073    0.4684    0.1607 C   0  0  0

+   -6.3462   -0.6346    0.0659 C   0  0  0

+    3.5501   -0.3883   -0.0896 C   0  0  0

+   -7.5889    0.2221    0.3161 C   0  0  0

+    4.8052    0.4649    0.1044 C   0  0  0

+   -7.6081    1.3140   -0.6055 O   0  0  0

+    6.0479   -0.3918   -0.1458 C   0  0  0

+    7.3030    0.4615    0.0481 C   0  0  0

+    8.5457   -0.3952   -0.2021 C   0  0  0

+    9.8008    0.4580   -0.0082 C   0  0  0

+   -2.1980   -1.2273    0.0000 H   0  0  0

+   -0.6988   -1.2322    0.0000 H   0  0  0

+   -1.9359    1.3212    0.0000 H   0  0  0

+   -3.4351    1.3260    0.0000 H   0  0  0

+    0.5619    1.3177    0.0000 H   0  0  0

+   -0.9373    1.3226    0.0000 H   0  0  0

+    0.2999   -1.2308    0.0000 H   0  0  0

+    1.7990   -1.2356    0.0000 H   0  0  0

+   -5.2434    1.3101    0.0000 H   0  0  0

+    3.0596    1.3143    0.0000 H   0  0  0

+    1.5604    1.3191    0.0000 H   0  0  0

+   -7.0986   -1.4805    0.0000 H   0  0  0

+   -5.5994   -1.4853    0.0000 H   0  0  0

+    2.7978   -1.2342    0.0000 H   0  0  0

+    4.2969   -1.2390    0.0000 H   0  0  0

+   -8.7007    0.4353    0.0000 H   0  0  0

+   -8.0261   -0.8221    0.0000 H   0  0  0

+    5.5576    1.3108    0.0000 H   0  0  0

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+   -7.6280    2.4459    0.0000 H   0  0  0

+    5.2956   -1.2377    0.0000 H   0  0  0

+    6.7947   -1.2425    0.0000 H   0  0  0

+    8.0553    1.3074    0.0000 H   0  0  0

+    6.5562    1.3122    0.0000 H   0  0  0

+    7.7933   -1.2411    0.0000 H   0  0  0

+    9.2925   -1.2460    0.0000 H   0  0  0

+   10.4372   -0.4782    0.0000 H   0  0  0

+   10.7370    1.0944    0.0000 H   0  0  0

+    9.1644    1.3942    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  1  0

+  8 10  1  0

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+ 10 12  1  0

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+ 14 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+  1 18  1  0

+  1 19  1  0

+  2 20  1  0

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+  3 22  1  0

+  3 23  1  0

+  5 24  1  0

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+  8 27  1  0

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+ 15 41  1  0

+ 16 42  1  0

+ 16 43  1  0

+ 17 44  1  0

+ 17 45  1  0

+ 17 46  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+79-41-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.8506   -0.0580   -0.0016 C   0  0  0

+   -0.6188   -0.0370   -0.0004 C   0  0  0

+    1.6226    1.2362   -0.0008 C   0  0  0

+    1.4995   -1.2199    0.0022 C   0  0  0

+   -1.2761    1.1398    0.0014 O   0  0  0

+   -1.2414   -1.0808   -0.0010 O   0  0  0

+    2.4908    0.7183    0.0000 H   0  0  0

+    2.1405    2.1044    0.0000 H   0  0  0

+    0.7544    1.7541    0.0000 H   0  0  0

+    0.9816   -2.0881    0.0000 H   0  0  0

+    2.5103   -1.2343    0.0000 H   0  0  0

+   -1.7691    2.0224    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+85-82-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 39                          1 V2000

+    2.4205   -0.4389    0.0372 C   0  0  0

+    1.3323    0.4872   -0.2760 C   0  0  0

+    3.7420    0.0617    0.1228 C   0  0  0

+    2.1802   -1.7997    0.2579 C   0  0  0

+    0.0500    0.0469   -0.3669 N   0  0  0

+    1.6407    1.8348   -0.4793 C   0  0  0

+    3.9808    1.4312   -0.0933 C   0  0  0

+    4.7919   -0.8223    0.4233 C   0  0  0

+    3.2224   -2.6300    0.5479 C   0  0  0

+   -0.8915    0.6695    0.2576 N   0  0  0

+    2.9591    2.2789   -0.3834 C   0  0  0

+    0.6518    2.7164   -0.7712 O   0  0  0

+    4.5241   -2.1422    0.6269 C   0  0  0

+   -2.1811    0.2266    0.1662 C   0  0  0

+   -3.2038    0.8985    0.8414 C   0  0  0

+   -2.4847   -0.8973   -0.6077 C   0  0  0

+   -4.5030    0.4459    0.7440 C   0  0  0

+   -3.7882   -1.3379   -0.6955 C   0  0  0

+   -4.7950   -0.6707   -0.0194 C   0  0  0

+   -5.6073    1.1689    1.4712 C   0  0  0

+   -4.1176   -2.5493   -1.5293 C   0  0  0

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+    3.0633   -3.6343    0.0000 H   0  0  0

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+   -0.1072    3.3931    0.0000 H   0  0  0

+    5.2977   -2.8021    0.0000 H   0  0  0

+   -3.0790    1.9077    0.0000 H   0  0  0

+   -1.7437   -1.5936    0.0000 H   0  0  0

+   -5.7449   -1.0336    0.0000 H   0  0  0

+   -5.0503    2.0196    0.0000 H   0  0  0

+   -6.4580    1.7259    0.0000 H   0  0  0

+   -6.1643    0.3182    0.0000 H   0  0  0

+   -5.0988   -2.2825    0.0000 H   0  0  0

+   -4.3844   -3.5305    0.0000 H   0  0  0

+   -3.1364   -2.8161    0.0000 H   0  0  0

+  1  2  1  0

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+ 20 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+98911-23-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 55 56                          1 V2000

+   -2.6525    1.6471    0.3898 C   0  0  2

+   -2.9352    0.5618    1.2754 O   0  0  0

+   -1.2668    1.6363    0.0518 O   0  0  0

+   -3.0090    2.9692    1.0732 C   0  0  1

+   -3.2818   -0.5472    0.4660 N   0  0  0

+   -1.0637    2.6131   -0.9675 C   0  0  1

+   -2.7362    4.1230    0.1016 C   0  0  2

+   -4.3930    2.9633    1.4291 O   0  0  0

+   -2.3184   -1.5156    0.1548 C   0  0  0

+   -4.5385   -0.6711   -0.0049 C   0  0  0

+   -1.2902    4.0143   -0.3953 C   0  0  2

+    0.3666    2.5047   -1.4999 C   0  0  0

+   -2.9147    5.3685    0.7791 O   0  0  0

+   -1.6278   -1.4468   -1.0476 C   0  0  0

+   -2.0498   -2.5415    1.0515 C   0  0  0

+   -4.9733   -1.9552   -0.6631 C   0  0  0

+   -5.3195    0.2508    0.1010 O   0  0  0

+   -1.0627    4.9881   -1.4160 O   0  0  0

+    0.5752    1.1994   -2.0427 O   0  0  0

+   -0.6780   -2.4014   -1.3536 C   0  0  0

+   -1.1001   -3.4952    0.7446 C   0  0  0

+   -0.4138   -3.4290   -0.4598 C   0  0  0

+    0.5214   -4.3684   -0.7615 O   0  0  0

+    1.7225   -3.8667   -0.3710 C   0  0  0

+    2.8918   -4.5516   -0.6696 C   0  0  0

+    1.7816   -2.6661    0.3217 C   0  0  0

+    4.1115   -4.0400   -0.2717 C   0  0  0

+    3.0036   -2.1578    0.7179 C   0  0  0

+    4.1679   -2.8451    0.4242 C   0  0  0

+    5.7021   -2.2045    0.9236 Cl  0  0  0

+   14.8459    7.5598    0.1747 O   0  0  0

+   -3.6442    1.6429    0.0000 H   0  0  0

+   -2.0174    2.9847    0.0000 H   0  0  0

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+    1.3551    2.5844    0.0000 H   0  0  0

+    0.3642    3.4964    0.0000 H   0  0  0

+   -3.0554    6.3502    0.0000 H   0  0  0

+   -1.2931   -0.5133    0.0000 H   0  0  0

+   -2.9106   -3.0340    0.0000 H   0  0  0

+   -5.9126   -1.6371    0.0000 H   0  0  0

+   -5.2914   -2.8945    0.0000 H   0  0  0

+   -4.0340   -2.2733    0.0000 H   0  0  0

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+    0.1840   -1.9110    0.0000 H   0  0  0

+   -1.4361   -4.4282    0.0000 H   0  0  0

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+    4.9241   -4.6084    0.0000 H   0  0  0

+    3.0725   -1.1685    0.0000 H   0  0  0

+   13.8542    7.5598    0.0000 H   0  0  0

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+  1  2  1  0

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+  7 11  1  0

+ 21 22  1  0

+ 28 29  2  0

+  1 32  1  0

+  4 33  1  0

+  6 34  1  0

+  7 35  1  0

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+ 25 50  1  0

+ 26 51  1  0

+ 27 52  1  0

+ 28 53  1  0

+ 31 54  1  0

+ 31 55  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+35300-54-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+    0.3528   -0.7087   -0.3170 C   0  0  0

+    1.1973   -1.4617    0.4775 C   0  0  0

+    0.8270    0.4257   -0.9484 C   0  0  0

+   -1.0831   -1.1282   -0.4997 C   0  0  0

+    2.5156   -1.0801    0.6404 C   0  0  0

+    2.1458    0.8074   -0.7854 C   0  0  0

+   -1.9598   -0.0742   -0.0215 O   0  0  0

+    2.9900    0.0546    0.0089 C   0  0  0

+   -3.2917   -0.2285   -0.0853 C   0  0  0

+    4.4020    0.4630    0.1829 N   0  3  0

+   -4.2016    0.8654    0.4111 C   0  0  0

+   -3.7610   -1.2446   -0.5406 O   0  0  0

+    4.8199    1.4626   -0.3735 O   0  0  0

+    5.1461   -0.2006    0.8826 O   0  5  0

+   -5.6594    0.4395    0.2256 C   0  0  0

+   -6.5832    1.5501    0.7295 C   0  0  0

+    0.9722   -2.4534    0.0000 H   0  0  0

+    0.1501    1.1846    0.0000 H   0  0  0

+   -1.9461   -1.6660    0.0000 H   0  0  0

+   -0.6677   -2.0564    0.0000 H   0  0  0

+    3.1924   -1.8390    0.0000 H   0  0  0

+    2.3709    1.7991    0.0000 H   0  0  0

+   -3.3386    1.4032    0.0000 H   0  0  0

+   -4.6170    1.7936    0.0000 H   0  0  0

+   -6.5224   -0.0983    0.0000 H   0  0  0

+   -5.2440   -0.4887    0.0000 H   0  0  0

+   -5.8014    2.2004    0.0000 H   0  0  0

+   -7.2335    2.3319    0.0000 H   0  0  0

+   -7.3650    0.8998    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+  9 12  2  0

+ 10 13  2  0

+ 10 14  1  0

+ 11 15  1  0

+ 15 16  1  0

+  6  8  2  0

+  2 17  1  0

+  3 18  1  0

+  4 19  1  0

+  4 20  1  0

+  5 21  1  0

+  6 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104-67-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 33                          1 V2000

+    1.9773    0.9251    0.4797 C   0  0  0

+    2.2698   -0.4935    0.6032 O   0  0  0

+    3.1443    1.5490   -0.3133 C   0  0  0

+    0.6740    1.1112   -0.2999 C   0  0  0

+    3.4029   -0.8186   -0.0340 C   0  0  0

+    4.2220    0.4415   -0.2379 C   0  0  0

+   -0.4688    0.4178    0.4445 C   0  0  0

+    3.7195   -1.9300   -0.3867 O   0  0  0

+   -1.7721    0.6038   -0.3351 C   0  0  0

+   -2.9149   -0.0896    0.4093 C   0  0  0

+   -4.2183    0.0964   -0.3703 C   0  0  0

+   -5.3611   -0.5970    0.3741 C   0  0  0

+   -6.6644   -0.4110   -0.4055 C   0  0  0

+    1.8049    1.9025    0.0000 H   0  0  0

+    3.9172    2.1716    0.0000 H   0  0  0

+    2.5966    2.3767    0.0000 H   0  0  0

+    1.0935    2.0107    0.0000 H   0  0  0

+   -0.0650    1.7737    0.0000 H   0  0  0

+    5.0117   -0.1596    0.0000 H   0  0  0

+    4.8800    1.1845    0.0000 H   0  0  0

+   -0.8882   -0.4817    0.0000 H   0  0  0

+    0.2702   -0.2447    0.0000 H   0  0  0

+   -1.3527    1.5033    0.0000 H   0  0  0

+   -2.5111    1.2663    0.0000 H   0  0  0

+   -3.3343   -0.9891    0.0000 H   0  0  0

+   -2.1759   -0.7521    0.0000 H   0  0  0

+   -3.7989    0.9959    0.0000 H   0  0  0

+   -4.9573    0.7589    0.0000 H   0  0  0

+   -5.7805   -1.4965    0.0000 H   0  0  0

+   -4.6221   -1.2595    0.0000 H   0  0  0

+   -6.5242    0.5715    0.0000 H   0  0  0

+   -7.6469   -0.2708    0.0000 H   0  0  0

+   -6.8046   -1.3935    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  2  0

+  7  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+  5  6  1  0

+  1 14  1  0

+  3 15  1  0

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+  4 17  1  0

+  4 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

+  9 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+139-13-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+   -0.0284    0.0009   -0.3427 N   0  0  0

+    0.2469   -1.3380   -0.8808 C   0  0  0

+    0.9840    0.9007   -0.9113 C   0  0  0

+   -1.3235    0.4198   -0.8953 C   0  0  0

+    1.2261   -2.0488    0.0176 C   0  0  0

+    1.2097    2.0590    0.0259 C   0  0  0

+   -2.4291   -0.0124    0.0330 C   0  0  0

+    1.7272   -3.2400   -0.3452 O   0  0  0

+    1.5600   -1.5464    1.0645 O   0  0  0

+    1.9574    3.1029   -0.3651 O   0  0  0

+    0.7175    2.0481    1.1293 O   0  0  0

+   -3.7109    0.1936   -0.3082 O   0  0  0

+   -2.1618   -0.5443    1.0845 O   0  0  0

+   -0.6858   -1.2688    0.0000 H   0  0  0

+   -0.0747   -2.2162    0.0000 H   0  0  0

+    1.3656    0.0468    0.0000 H   0  0  0

+    1.9132    1.0070    0.0000 H   0  0  0

+   -0.7893    1.1875    0.0000 H   0  0  0

+   -1.9026    1.1542    0.0000 H   0  0  0

+    2.0899   -4.1021    0.0000 H   0  0  0

+    2.5020    3.8632    0.0000 H   0  0  0

+   -4.6343    0.3420    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  2  0

+  6 10  1  0

+  6 11  2  0

+  7 12  1  0

+  7 13  2  0

+  2 14  1  0

+  2 15  1  0

+  3 16  1  0

+  3 17  1  0

+  4 18  1  0

+  4 19  1  0

+  8 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2978-11-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 41                          1 V2000

+    1.0096   -0.6380   -0.0311 C   0  0  0

+   -0.4708   -0.9196   -0.0381 C   0  0  0

+    1.8091   -1.1675    0.9642 C   0  0  0

+    1.5689    0.1454   -1.0236 C   0  0  0

+   -1.1903    0.3116    0.0541 O   0  0  0

+    3.1673   -0.9091    0.9706 C   0  0  0

+    2.9267    0.4037   -1.0173 C   0  0  0

+   -2.5042   -0.0022    0.0434 C   0  0  0

+    3.7256   -0.1212   -0.0184 C   0  0  0

+   -3.4484    0.9921    0.1210 N   0  0  0

+   -2.8752   -1.2464   -0.0402 N   0  0  0

+    5.1797    0.1554   -0.0116 N   0  3  0

+   -3.0311    2.3885    0.2697 C   0  0  0

+   -4.2929   -1.5789   -0.2006 C   0  0  0

+    5.6716    0.8496   -0.8831 O   0  0  0

+    5.8842   -0.3113    0.8656 O   0  5  0

+   -3.4797    3.1881   -0.9552 C   0  0  0

+   -3.6703    2.9806    1.5273 C   0  0  0

+   -4.5051   -2.2711   -1.5484 C   0  0  0

+   -4.7278   -2.5159    0.9281 C   0  0  0

+   -1.2708   -1.2723    0.0000 H   0  0  0

+   -0.2111   -1.7544    0.0000 H   0  0  0

+    1.6367   -2.0246    0.0000 H   0  0  0

+    1.0976    0.8817    0.0000 H   0  0  0

+    3.6399   -1.6446    0.0000 H   0  0  0

+    3.0975    1.2611    0.0000 H   0  0  0

+   -4.2987    0.7889    0.0000 H   0  0  0

+   -2.1622    2.4849    0.0000 H   0  0  0

+   -4.8449   -0.9009    0.0000 H   0  0  0

+   -2.7172    3.6159    0.0000 H   0  0  0

+   -3.9075    3.9506    0.0000 H   0  0  0

+   -4.2422    2.7603    0.0000 H   0  0  0

+   -3.0762    3.6220    0.0000 H   0  0  0

+   -4.3117    3.5747    0.0000 H   0  0  0

+   -4.2644    2.3392    0.0000 H   0  0  0

+   -5.3410   -2.0149    0.0000 H   0  0  0

+   -4.7613   -3.1070    0.0000 H   0  0  0

+   -3.6692   -2.5273    0.0000 H   0  0  0

+   -5.5208   -2.1478    0.0000 H   0  0  0

+   -5.0959   -3.3089    0.0000 H   0  0  0

+   -3.9348   -2.8840    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  1  0

+  8 11  2  0

+  9 12  1  0

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+ 12 16  1  0

+ 13 17  1  0

+ 13 18  1  0

+ 14 19  1  0

+ 14 20  1  0

+  7  9  1  0

+  2 21  1  0

+  2 22  1  0

+  3 23  1  0

+  4 24  1  0

+  6 25  1  0

+  7 26  1  0

+ 10 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 19 38  1  0

+ 20 39  1  0

+ 20 40  1  0

+ 20 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89-57-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.3400    0.1571   -0.0003 C   0  0  0

+   -0.1369   -1.2293    0.0212 C   0  0  0

+    0.7613    1.0175   -0.0180 C   0  0  0

+   -1.7084    0.7052   -0.0104 C   0  0  0

+    1.1533   -1.7378    0.0248 C   0  0  0

+   -1.2005   -2.0725    0.0389 O   0  0  0

+    2.0428    0.4953   -0.0141 C   0  0  0

+   -1.9026    2.0344    0.0961 O   0  0  0

+   -2.6612   -0.0416   -0.1147 O   0  0  0

+    2.2361   -0.8824    0.0073 C   0  0  0

+    3.1471    1.3551   -0.0322 N   0  0  0

+    0.6181    2.0477    0.0000 H   0  0  0

+    1.3052   -2.7667    0.0000 H   0  0  0

+   -2.0155   -2.7186    0.0000 H   0  0  0

+   -2.0530    3.0636    0.0000 H   0  0  0

+    3.2015   -1.2695    0.0000 H   0  0  0

+    4.1108    0.9639    0.0000 H   0  0  0

+    3.0041    2.3853    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  5 10  2  0

+  7 11  1  0

+  7 10  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+8022-00-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 52                          1 V2000

+   -8.5654   -1.9340    0.0532 P   0  0  0

+   -9.9944   -1.2493   -0.2318 O   0  0  0

+   -8.2918   -1.9648    1.6394 O   0  0  0

+   -8.5672   -3.4384   -0.5204 O   0  0  0

+   -7.2259   -0.9496   -0.7892 S   0  0  0

+   -9.8238    0.1567   -0.0422 C   0  0  0

+   -9.4056   -2.6308    2.2378 C   0  0  0

+   -7.2172   -3.9036   -0.4638 C   0  0  0

+  -11.1524    0.8708   -0.2990 C   0  0  0

+  -10.9359    2.6557   -0.0584 S   0  0  0

+  -12.6190    3.2285   -0.4184 C   0  0  0

+  -12.6813    4.7505   -0.2748 C   0  0  0

+   10.5976   -1.4342   -0.2472 P   0  0  0

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+   11.2237   -1.2554    1.2253 O   0  0  0

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+   11.4754   -0.7750   -1.2398 O   0  0  0

+    9.1153    1.1887   -0.0384 C   0  0  0

+   10.2481   -1.7395    2.1505 C   0  0  0

+   11.8116   -3.4897   -0.7623 C   0  0  0

+    7.8473    2.0449   -0.0428 C   0  0  0

+    8.2906    3.7831    0.2274 S   0  0  0

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+    6.7687    6.0503    0.3856 C   0  0  0

+   -8.7183   -0.1196    0.0000 H   0  0  0

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+   -9.9904   -1.6528    0.0000 H   0  0  0

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+  -12.8510    2.1129    0.0000 H   0  0  0

+  -11.5427    4.7971    0.0000 H   0  0  0

+  -12.7279    5.8891    0.0000 H   0  0  0

+  -13.8199    4.7039    0.0000 H   0  0  0

+   10.1800    0.7826    0.0000 H   0  0  0

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+    7.3219    1.0337    0.0000 H   0  0  0

+    5.5259    4.7653    0.0000 H   0  0  0

+    6.2901    3.4566    0.0000 H   0  0  0

+    7.9043    5.9557    0.0000 H   0  0  0

+    6.8633    7.1859    0.0000 H   0  0  0

+    5.6331    6.1449    0.0000 H   0  0  0

+  1  2  1  0

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+  1  5  2  0

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+ 11 35  1  0

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+ 18 40  1  0

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+ 21 49  1  0

+ 23 50  1  0

+ 23 51  1  0

+ 24 52  1  0

+ 24 53  1  0

+ 24 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+218-08-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+    0.4363    0.5582    0.0020 C   0  0  0

+   -0.3808   -0.5884    0.0008 C   0  0  0

+    1.8894    0.3807    0.0014 C   0  0  0

+   -0.1442    1.8383   -0.0021 C   0  0  0

+   -1.8329   -0.4100    0.0009 C   0  0  0

+    0.1975   -1.8699   -0.0010 C   0  0  0

+    2.4152   -0.9323   -0.0001 C   0  0  0

+    2.7596    1.4745    0.0019 C   0  0  0

+   -1.4864    2.0067   -0.0075 C   0  0  0

+   -2.3635    0.9005    0.0025 C   0  0  0

+   -2.7062   -1.5042   -0.0008 C   0  0  0

+    1.5395   -2.0391   -0.0018 C   0  0  0

+    3.8071   -1.1119   -0.0007 C   0  0  0

+    4.1082    1.2653    0.0009 C   0  0  0

+   -3.6876    1.0764    0.0026 N   0  0  0

+   -4.0531   -1.2561   -0.0010 C   0  0  0

+    4.6289   -0.0245    0.0002 C   0  0  0

+   -4.5129    0.0563    0.0014 C   0  0  0

+    0.4786    2.6837    0.0000 H   0  0  0

+   -0.4263   -2.7145    0.0000 H   0  0  0

+    2.3775    2.4525    0.0000 H   0  0  0

+   -1.8834    2.9787    0.0000 H   0  0  0

+   -2.3388   -2.4878    0.0000 H   0  0  0

+    1.9368   -3.0110    0.0000 H   0  0  0

+    4.2137   -2.0800    0.0000 H   0  0  0

+    4.7606    2.0880    0.0000 H   0  0  0

+   -4.7359   -2.0537    0.0000 H   0  0  0

+    5.6698   -0.1624    0.0000 H   0  0  0

+   -5.5475    0.2356    0.0000 H   0  0  0

+  1  2  2  0

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+ 13 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+14097-03-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 53                          1 V2000

+    3.6162    0.0859    0.0703 C   0  0  0

+    4.4310   -1.0418    0.2183 C   0  0  0

+    4.1577    1.2678   -0.4423 C   0  0  0

+    2.2965    0.0302    0.4198 N   0  0  0

+    5.7619   -0.9787   -0.1425 C   0  0  0

+    3.7703   -2.5158    0.8545 Cl  0  0  0

+    5.4892    1.3149   -0.7983 C   0  0  0

+    1.5482    1.0719    0.2819 N   0  0  0

+    6.2896    0.1957   -0.6492 C   0  0  0

+    0.2279    1.0162    0.6316 C   0  0  0

+    7.7178    0.2555   -1.0334 N   0  3  0

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+   -0.3162   -0.1695    1.1334 C   0  0  0

+    8.1857    1.2877   -1.4798 O   0  0  0

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+  -10.4952   -1.6705    0.0000 H   0  0  0

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+   -8.6883    1.3578    0.0000 H   0  0  0

+   -9.8789    0.5966    0.0000 H   0  0  0

+   -9.5725   -2.2553    0.0000 H   0  0  0

+   -8.2906   -2.8500    0.0000 H   0  0  0

+   -7.6959   -1.5681    0.0000 H   0  0  0

+  1  2  1  0

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+ 27 50  1  0

+ 27 51  1  0

+ 27 52  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5522-43-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+   -0.2981   -0.4222   -0.0123 C   0  0  0

+   -1.4770    0.1367    0.0115 C   0  0  0

+    0.9192    0.4107    0.0053 C   0  0  0

+   -0.1645   -1.8896   -0.0508 C   0  0  0

+   -1.6018    1.6058    0.0562 C   0  0  0

+   -2.6984   -0.6882   -0.0053 C   0  0  0

+    2.2201   -0.2806   -0.0225 C   0  0  0

+    0.8134    1.7176    0.0440 C   0  0  0

+   -1.3804   -2.7202   -0.0633 C   0  0  0

+    1.0358   -2.4199   -0.0735 C   0  0  0

+   -0.5222    2.3507    0.0719 C   0  0  0

+   -2.9605    2.1752    0.0821 C   0  0  0

+   -2.5727   -2.1547   -0.0506 C   0  0  0

+   -3.8687   -0.0948    0.0200 C   0  0  0

+    2.2510   -1.5956   -0.0615 C   0  0  0

+    3.3732    0.4307   -0.0085 N   0  3  0

+   -3.9990    1.3672    0.0646 C   0  0  0

+    3.5277    1.3557   -0.7857 O   0  0  0

+    4.2554    0.1451    0.7813 O   0  5  0

+    1.6843    2.3192    0.0000 H   0  0  0

+   -1.2977   -3.7755    0.0000 H   0  0  0

+    1.1309   -3.4741    0.0000 H   0  0  0

+   -0.6075    3.4057    0.0000 H   0  0  0

+   -3.1000    3.2245    0.0000 H   0  0  0

+   -3.4423   -2.7582    0.0000 H   0  0  0

+   -4.7452   -0.6883    0.0000 H   0  0  0

+    3.1920   -2.0803    0.0000 H   0  0  0

+   -4.9696    1.7895    0.0000 H   0  0  0

+  1  2  2  0

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+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+77-81-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    0.1990    0.0255   -0.1148 P   0  0  0

+   -1.1240    0.7158    0.4896 O   0  0  0

+    1.5571    0.6270    0.6766 N   0  0  0

+    0.1065   -1.7704    0.1230 C   0  0  0

+    0.2964    0.3274   -1.5604 O   0  0  0

+   -2.2368    0.1669   -0.2192 C   0  0  0

+    2.7226   -0.0397    0.0809 C   0  0  0

+    1.6571    2.0490    0.3219 C   0  0  0

+    0.0486   -2.8951    0.2719 N   0  0  0

+   -3.5330    0.7843    0.3095 C   0  0  0

+   -2.8984   -0.6730    0.0000 H   0  0  0

+   -1.5638   -0.6638    0.0000 H   0  0  0

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+    0.5906    2.1240    0.0000 H   0  0  0

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+   -3.9928   -0.1809    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2950-01-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 76 77                          1 V2000

+   -5.0836   -2.2972   -0.0057 C   0  0  0

+   -4.2940   -3.6077   -0.0151 C   0  0  0

+   -5.9708   -2.2274   -1.2502 C   0  0  0

+   -5.9583   -2.2379    1.2482 C   0  0  0

+   -4.1259   -1.1337   -0.0056 C   0  0  0

+   -4.6143    0.1663    0.0004 C   0  0  0

+   -2.7666   -1.3614   -0.0056 C   0  0  0

+   -5.9551    0.3858    0.0065 O   0  0  0

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+   -1.8794   -0.2815   -0.0055 C   0  0  0

+   -4.2731    2.6511    0.0069 C   0  0  0

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+    5.1287   -2.8646    1.2591 C   0  0  0

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+    5.3809   -1.8540    0.0000 H   0  0  0

+  2  1  1  0

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+ 31 73  1  0

+ 32 74  1  0

+ 32 75  1  0

+ 32 76  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+634-93-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.1849   -0.0001    0.0011 C   0  0  0

+   -0.4889   -1.2024    0.0008 C   0  0  0

+   -0.4886    1.2026    0.0008 C   0  0  0

+   -2.5839    0.0000   -0.0042 N   0  0  0

+    0.8936   -1.1991    0.0003 C   0  0  0

+   -1.3543   -2.7073    0.0006 Cl  0  0  0

+    0.8934    1.1992    0.0003 C   0  0  0

+   -1.3539    2.7076    0.0006 Cl  0  0  0

+    1.5839   -0.0002    0.0000 C   0  0  0

+    3.3199   -0.0002   -0.0007 Cl  0  0  0

+   -3.1049    0.9025    0.0000 H   0  0  0

+   -3.1050   -0.9025    0.0000 H   0  0  0

+    1.4163   -2.1007    0.0000 H   0  0  0

+    1.4161    2.1007    0.0000 H   0  0  0

+  1  2  2  0

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+  7  9  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+367-51-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  8                          1 V2000

+   -1.9991   -0.9937    0.0132 C   0  0  0

+   -2.9521    0.0758   -0.4549 C   0  0  0

+   -0.9756   -0.6835    0.6073 O   0  0  0

+   -2.2515   -2.1723   -0.1964 O   0  0  0

+   -2.3067    1.7062    0.0096 S   0  0  0

+    8.0492    0.0877   -0.0686 Na  0  3  0

+   -3.8044    0.5778    0.0000 H   0  0  0

+   -3.5799   -0.6886    0.0000 H   0  0  0

+   -1.9426    2.6259    0.0000 H   0  0  0

+   -2.4586   -3.1396    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  7  1  0

+  2  8  1  0

+  5  9  1  0

+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106-63-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    1.3093   -0.1171    0.0123 C   0  0  0

+    0.0546    0.3238    0.2321 O   0  0  0

+    2.4514    0.7845    0.2177 C   0  0  0

+    1.4963   -1.2617   -0.3510 O   0  0  0

+   -1.0740   -0.5670    0.0291 C   0  0  0

+    3.6902    0.3492    0.0007 C   0  0  0

+   -2.3735    0.1758    0.3459 C   0  0  0

+   -2.5070    1.3870   -0.5794 C   0  0  0

+   -3.5626   -0.7629    0.1320 C   0  0  0

+    2.2807    1.8083    0.0000 H   0  0  0

+   -1.6997   -1.3951    0.0000 H   0  0  0

+   -0.3324   -1.2931    0.0000 H   0  0  0

+    3.8818   -0.6708    0.0000 H   0  0  0

+    4.4778    1.0252    0.0000 H   0  0  0

+   -1.5057    0.7452    0.0000 H   0  0  0

+   -1.4754    1.5007    0.0000 H   0  0  0

+   -2.6207    2.4186    0.0000 H   0  0  0

+   -3.5386    1.2733    0.0000 H   0  0  0

+   -4.2057    0.0517    0.0000 H   0  0  0

+   -4.3772   -1.4060    0.0000 H   0  0  0

+   -2.9195   -1.5775    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  1  0

+  7  8  1  0

+  7  9  1  0

+  3 10  1  0

+  5 11  1  0

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+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5493-45-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 42                          1 V2000

+    0.6933   -1.3361   -0.3234 C   0  0  0

+   -0.6933   -1.3361    0.3234 C   0  0  0

+    1.4488   -0.1057    0.1082 C   0  0  0

+    1.4604   -2.5854    0.1147 C   0  0  0

+   -1.4488   -0.1057   -0.1082 C   0  0  0

+   -1.4604   -2.5854   -0.1147 C   0  0  0

+    2.6967    0.1067   -0.3385 O   0  0  0

+    0.9313    0.6896    0.8562 O   0  0  0

+    0.6933   -3.8346   -0.3234 C   0  0  0

+   -2.6967    0.1067    0.3385 O   0  0  0

+   -0.9313    0.6896   -0.8562 O   0  0  0

+   -0.6933   -3.8346    0.3234 C   0  0  0

+    3.4246    1.2923    0.0773 C   0  0  0

+   -3.4246    1.2923   -0.0773 C   0  0  0

+    4.8112    1.2923   -0.5694 C   0  0  0

+   -4.8112    1.2923    0.5694 C   0  0  0

+    5.5783    2.5415   -0.1313 C   0  0  0

+    5.8122    1.2571    0.4498 O   0  0  0

+   -5.5783    2.5415    0.1313 C   0  0  0

+   -5.8122    1.2571   -0.4498 O   0  0  0

+    0.1856   -0.4285    0.0000 H   0  0  0

+   -0.1856   -0.4285    0.0000 H   0  0  0

+    2.2510   -3.2610    0.0000 H   0  0  0

+    2.2510   -1.9098    0.0000 H   0  0  0

+   -2.2510   -1.9098    0.0000 H   0  0  0

+   -2.2510   -3.2610    0.0000 H   0  0  0

+    0.5035   -4.8571    0.0000 H   0  0  0

+    1.6639   -4.2079    0.0000 H   0  0  0

+   -1.6639   -4.2079    0.0000 H   0  0  0

+   -0.5035   -4.8571    0.0000 H   0  0  0

+    3.6144    2.3148    0.0000 H   0  0  0

+    2.4539    1.6655    0.0000 H   0  0  0

+   -2.4539    1.6655    0.0000 H   0  0  0

+   -3.6144    2.3148    0.0000 H   0  0  0

+    4.7929    0.2525    0.0000 H   0  0  0

+   -4.7929    0.2525    0.0000 H   0  0  0

+    6.5101    3.0033    0.0000 H   0  0  0

+    4.8770    3.3094    0.0000 H   0  0  0

+   -4.8770    3.3094    0.0000 H   0  0  0

+   -6.5101    3.0033    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

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+  5 10  1  0

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+ 10 14  1  0

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+  9 12  1  0

+ 17 18  1  0

+ 19 20  1  0

+  1 21  1  0

+  2 22  1  0

+  4 23  1  0

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+ 15 35  1  0

+ 16 36  1  0

+ 17 37  1  0

+ 17 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+159092-84-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.4492   -0.2000    0.0006 C   0  0  0

+   -0.8843    0.4087   -0.0084 C   0  0  0

+    1.5813    0.6457   -0.0015 C   0  0  0

+    0.6205   -1.5855    0.0168 C   0  0  0

+   -0.9868    1.8184   -0.0188 C   0  0  0

+   -2.0431   -0.3692   -0.0074 C   0  0  0

+    1.4118    2.0499   -0.0116 C   0  0  0

+    2.8615    0.0740    0.0070 C   0  0  0

+    1.8808   -2.1116    0.0251 C   0  0  0

+    0.1854    2.6099   -0.0208 C   0  0  0

+   -2.2570    2.4111   -0.0274 C   0  0  0

+   -3.2666    0.2387   -0.0164 C   0  0  0

+    2.6068    2.9235   -0.0132 N   0  3  0

+    2.9968   -1.2832    0.0171 C   0  0  0

+    2.0602   -3.5809    0.0423 N   0  3  0

+   -3.3715    1.6241   -0.0257 C   0  0  0

+   -4.4944   -0.5881   -0.0153 N   0  3  0

+    2.6793    3.8576    0.7650 O   0  0  0

+    3.5175    2.7081   -0.7927 O   0  5  0

+    3.1811   -4.0575    0.0499 O   0  0  0

+    1.0870   -4.3132    0.0489 O   0  5  0

+   -5.5887   -0.0534   -0.0233 O   0  0  0

+   -4.4103   -1.8032   -0.0064 O   0  5  0

+   -0.2098   -2.2157    0.0000 H   0  0  0

+   -1.9754   -1.4094    0.0000 H   0  0  0

+    3.7068    0.6840    0.0000 H   0  0  0

+    0.0992    3.6487    0.0000 H   0  0  0

+   -2.3498    3.4494    0.0000 H   0  0  0

+    3.9501   -1.7049    0.0000 H   0  0  0

+   -4.3145    2.0683    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+  5 10  1  0

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+  7 10  2  0

+  9 14  1  0

+ 12 16  2  0

+  4 24  1  0

+  6 25  1  0

+  8 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2855-13-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 34                          1 V2000

+    0.9997   -0.4378   -0.0583 C   0  0  0

+   -0.1579   -1.3109    0.3833 C   0  0  0

+    0.7805    1.0237    0.3408 C   0  0  0

+    2.2786   -0.9300    0.6494 C   0  0  0

+    1.2359   -0.5304   -1.5663 C   0  0  0

+   -1.5462   -0.7754    0.0961 C   0  0  0

+   -0.5559    1.5016   -0.2337 C   0  0  0

+    3.4173   -0.0983    0.2373 N   0  0  0

+   -1.6769    0.7073    0.4367 C   0  0  0

+   -1.9438   -1.0057   -1.3644 C   0  0  0

+   -2.5520   -1.5479    0.9767 C   0  0  0

+   -0.7273    2.9319    0.0539 N   0  0  0

+   -0.7158   -2.2134    0.0000 H   0  0  0

+    0.6263   -2.0256    0.0000 H   0  0  0

+    1.8414    1.0075    0.0000 H   0  0  0

+    0.9698    2.0677    0.0000 H   0  0  0

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+   -2.1291    1.6671    0.0000 H   0  0  0

+   -2.7011    0.4303    0.0000 H   0  0  0

+   -2.4756   -0.0876    0.0000 H   0  0  0

+   -2.8619   -1.5375    0.0000 H   0  0  0

+   -1.4120   -1.9238    0.0000 H   0  0  0

+   -3.1983   -0.7064    0.0000 H   0  0  0

+   -3.3935   -2.1942    0.0000 H   0  0  0

+   -1.9057   -2.3894    0.0000 H   0  0  0

+    0.1219    3.5680    0.0000 H   0  0  0

+   -1.7028    3.3493    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 29  1  0

+ 11 30  1  0

+ 11 31  1  0

+ 11 32  1  0

+ 12 33  1  0

+ 12 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+43192-03-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    0.7746   -0.0781   -0.0036 C   0  0  0

+   -0.3610   -0.8621    0.0554 C   0  0  0

+    0.6633    1.2974   -0.0898 C   0  0  0

+    2.1122   -0.7107    0.0316 N   0  3  0

+   -1.6158   -0.2672    0.0281 C   0  0  0

+   -0.5846    1.8929   -0.1177 C   0  0  0

+    1.9046    2.1495   -0.1541 C   0  0  0

+    2.4854   -1.3983   -0.9019 O   0  0  0

+    2.8397   -0.5437    0.9941 O   0  5  0

+   -1.7240    1.1151   -0.0586 C   0  0  0

+   -2.7663   -1.0571    0.0872 N   0  0  0

+   -4.0447   -0.4490    0.0592 O   0  0  0

+   -0.2772   -1.8972    0.0000 H   0  0  0

+   -0.6643    2.9283    0.0000 H   0  0  0

+    2.4923    1.2933    0.0000 H   0  0  0

+    2.7608    2.7372    0.0000 H   0  0  0

+    1.3169    3.0057    0.0000 H   0  0  0

+   -2.6605    1.5638    0.0000 H   0  0  0

+   -2.6845   -2.0923    0.0000 H   0  0  0

+   -4.9825   -0.0029    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

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+  6 10  2  0

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+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+29082-74-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.3619    0.0011   -0.2888 C   0  0  0

+    0.3343   -1.2069   -0.2151 C   0  0  0

+    0.3358    1.2085   -0.2119 C   0  0  0

+   -1.8304    0.0021   -0.4535 C   0  0  0

+    1.7083   -1.2015   -0.0668 C   0  0  0

+   -0.5244   -2.7128   -0.3091 Cl  0  0  0

+    1.7094    1.2012   -0.0637 C   0  0  0

+   -0.5212    2.7155   -0.3031 Cl  0  0  0

+   -2.6197   -0.0017    0.6171 C   0  0  0

+   -2.5254    0.0082   -2.0443 Cl  0  0  0

+    2.3947   -0.0008    0.0088 C   0  0  0

+    2.5756   -2.7024    0.0256 Cl  0  0  0

+    2.5783    2.7010    0.0320 Cl  0  0  0

+   -4.3449   -0.0005    0.4236 Cl  0  0  0

+   -1.9247   -0.0078    2.2079 Cl  0  0  0

+    4.1206   -0.0019    0.1957 Cl  0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

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+  4 10  1  0

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+  5 12  1  0

+  7 13  1  0

+  9 14  1  0

+  9 15  1  0

+ 11 16  1  0

+  7 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3025-52-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 41                          1 V2000

+   -4.1144   -0.0613    0.0342 C   0  0  0

+   -3.5587   -1.2272    0.5527 C   0  0  0

+   -3.2904    0.9633   -0.4232 C   0  0  0

+   -5.4982    0.0784   -0.0325 N   0  0  0

+   -2.1912   -1.3714    0.6151 C   0  0  0

+   -1.9223    0.8268   -0.3642 C   0  0  0

+   -6.1893   -0.0786   -1.3147 C   0  0  0

+   -6.2631    0.3822    1.1795 C   0  0  0

+   -1.3597   -0.3440    0.1565 C   0  0  0

+   -6.3509   -1.5674   -1.6280 C   0  0  0

+   -6.1500    1.8755    1.4930 C   0  0  0

+   -0.0038   -0.4831    0.2167 N   0  0  0

+    0.7613    0.4653   -0.2067 N   0  0  0

+    2.1200    0.3258   -0.1464 C   0  0  0

+    2.9522    1.3512   -0.6042 C   0  0  0

+    2.6835   -0.8401    0.3784 C   0  0  0

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+    4.0551   -0.9737    0.4360 C   0  0  0

+    4.8726    0.0433   -0.0243 C   0  0  0

+    6.3437   -0.1078    0.0405 N   0  3  0

+    6.8317   -1.1275    0.4939 O   0  0  0

+    7.0661    0.7874   -0.3597 O   0  5  0

+   -4.1306   -2.0359    0.0000 H   0  0  0

+   -3.6734    1.8767    0.0000 H   0  0  0

+   -1.8122   -2.2865    0.0000 H   0  0  0

+   -1.3540    1.6380    0.0000 H   0  0  0

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+   -7.1798   -0.0810    0.0000 H   0  0  0

+   -7.2382    0.5560    0.0000 H   0  0  0

+   -6.5342   -0.5704    0.0000 H   0  0  0

+   -7.3356   -1.4605    0.0000 H   0  0  0

+   -6.4578   -2.5521    0.0000 H   0  0  0

+   -5.3662   -1.6743    0.0000 H   0  0  0

+   -5.1624    1.8007    0.0000 H   0  0  0

+   -6.0752    2.8631    0.0000 H   0  0  0

+   -7.1376    1.9503    0.0000 H   0  0  0

+    2.5749    2.2670    0.0000 H   0  0  0

+    2.1170   -1.6526    0.0000 H   0  0  0

+    4.8950    2.0111    0.0000 H   0  0  0

+    4.4393   -1.8866    0.0000 H   0  0  0

+  1  2  2  0

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+  6  9  1  0

+ 18 19  2  0

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+ 10 33  1  0

+ 11 34  1  0

+ 11 35  1  0

+ 11 36  1  0

+ 15 37  1  0

+ 16 38  1  0

+ 17 39  1  0

+ 18 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+120812-48-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    0.1170   -0.9188   -0.0168 C   0  0  0

+   -0.9372    0.0223    0.0011 C   0  0  0

+    1.4624   -0.4976   -0.0119 C   0  0  0

+   -0.1853   -2.2997   -0.0340 C   0  0  0

+   -0.6701    1.4066    0.0234 C   0  0  0

+   -2.2750   -0.4335   -0.0038 C   0  0  0

+    1.7753    0.9417    0.0121 C   0  0  0

+    2.4774   -1.4484   -0.0294 C   0  0  0

+   -1.5364   -2.7231   -0.0326 C   0  0  0

+    0.8608   -3.2287   -0.0516 C   0  0  0

+    0.7249    1.8796    0.0290 C   0  0  0

+   -1.7290    2.3078    0.0403 C   0  0  0

+   -3.3163    0.5014    0.0141 C   0  0  0

+   -2.5436   -1.8235   -0.0272 C   0  0  0

+    3.0972    1.3867    0.0178 C   0  0  0

+    2.1699   -2.7978   -0.0515 C   0  0  0

+    3.8929   -1.0153   -0.0249 N   0  3  0

+    1.0180    3.2431    0.0513 C   0  0  0

+   -3.0358    1.8502    0.0353 C   0  0  0

+   -4.7229    0.0399    0.0087 N   0  3  0

+    3.3652    2.7377    0.0409 C   0  0  0

+    4.4728   -0.8180   -1.0778 O   0  0  0

+    4.4778   -0.8561    1.0315 O   0  5  0

+    2.3304    3.6617    0.0567 C   0  0  0

+   -5.5248    0.5394   -0.7601 O   0  0  0

+   -5.0783   -0.8392    0.7731 O   0  5  0

+   -1.7572   -3.7456    0.0000 H   0  0  0

+    0.6488   -4.2530    0.0000 H   0  0  0

+   -1.5375    3.3362    0.0000 H   0  0  0

+   -3.5347   -2.1579    0.0000 H   0  0  0

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+    2.9435   -3.5019    0.0000 H   0  0  0

+    0.2433    3.9460    0.0000 H   0  0  0

+   -3.8226    2.5396    0.0000 H   0  0  0

+    4.3571    3.0698    0.0000 H   0  0  0

+    2.5485    4.6847    0.0000 H   0  0  0

+  1  2  1  0

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+ 18 33  1  0

+ 19 34  1  0

+ 21 35  1  0

+ 24 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+627-72-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    1.1552    0.0068    0.1005 C   0  0  0

+   -0.1204    1.2793    0.3109 S   0  0  0

+    2.5389    0.6419    0.2517 C   0  0  0

+   -1.5687    0.2996    0.0933 C   0  0  0

+    3.5986   -0.4152    0.0769 C   0  0  0

+    2.7136    1.6838   -0.7689 N   0  0  0

+   -2.7646    0.8603    0.1715 C   0  0  0

+   -1.4266   -1.4013   -0.2237 Cl  0  0  0

+    4.0469   -0.6454   -1.0212 O   0  0  0

+    4.0444   -1.1011    1.1412 O   0  0  0

+   -4.1915   -0.1049   -0.0429 Cl  0  0  0

+    0.2662   -0.6944    0.0000 H   0  0  0

+    1.7461   -0.9590    0.0000 H   0  0  0

+    3.6171    0.9876    0.0000 H   0  0  0

+    3.7743    2.0800    0.0000 H   0  0  0

+    1.8402    2.4043    0.0000 H   0  0  0

+   -2.8530    1.9891    0.0000 H   0  0  0

+    4.6614   -2.0504    0.0000 H   0  0  0

+  2  1  1  0

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+  1 13  1  0

+  3 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92118-27-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 37                          1 V2000

+    2.4445    0.1650    0.2176 P   0  0  0

+    1.5591   -0.8769    1.4234 C   0  0  0

+    2.8168   -0.7133   -1.0794 O   0  0  0

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+    0.3308   -1.3928    0.8140 N   0  0  0

+    2.4526   -2.0472    1.8392 C   0  0  0

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+   -3.1943   -0.4078    0.4644 C   0  0  0

+   -1.9299   -2.2916   -0.2790 N   0  0  0

+   -3.3131    0.5516   -0.7214 C   0  0  0

+   -2.9511   -2.7206   -0.7856 O   0  0  0

+   -4.8484    1.4872   -0.5861 Cl  0  0  0

+    0.9924   -0.1030    0.0000 H   0  0  0

+    0.2591   -2.3493    0.0000 H   0  0  0

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+    2.8737    0.8757    0.0000 H   0  0  0

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+   -3.4995   -1.3172    0.0000 H   0  0  0

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+ 15 35  1  0

+ 15 36  1  0

+ 17 37  1  0

+ 17 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+481-72-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.8302    0.7753    0.2414 C   0  0  0

+   -0.5943   -0.6130    0.2048 C   0  0  0

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+    1.9079   -0.1860    0.0013 C   0  0  0

+    1.0093   -2.2971    0.4558 O   0  0  0

+   -2.9733   -0.9938    0.1072 C   0  0  0

+   -1.4596   -2.8341    0.1021 O   0  0  0

+    2.7274    2.0840   -0.1858 C   0  0  0

+   -4.6080    0.8935    0.0943 C   0  0  0

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+   -5.2418    0.4674   -1.1135 O   0  0  0

+    4.2330    0.2352   -0.4786 C   0  0  0

+    3.4293   -2.0001   -0.2958 O   0  0  0

+   -2.3109    2.2762    0.0000 H   0  0  0

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+    3.6092   -3.0209    0.0000 H   0  0  0

+  1  2  1  0

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+ 17 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112309-61-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    0.4405   -0.9854   -0.2453 C   0  0  0

+   -0.5270   -0.0888   -0.0654 C   0  0  0

+    1.7328   -0.2157   -0.3871 C   0  0  0

+    0.2784   -2.4829   -0.2921 C   0  0  0

+    0.0475    1.2603   -0.0780 C   0  0  0

+   -2.2091   -0.4596    0.1508 Cl  0  0  0

+    1.3784    1.1906   -0.2673 O   0  0  0

+    2.6203   -0.5754    0.6736 O   0  0  0

+   -0.5844    2.2890    0.0611 O   0  0  0

+    1.8154   -1.3003    0.0000 H   0  0  0

+   -0.8030   -2.3658    0.0000 H   0  0  0

+    0.1613   -3.5643    0.0000 H   0  0  0

+    1.3598   -2.6000    0.0000 H   0  0  0

+    3.6284   -0.9840    0.0000 H   0  0  0

+  1  2  2  0

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+  3 10  1  0

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+  4 12  1  0

+  4 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+216-48-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+    0.6679    0.3459   -0.0092 C   0  0  0

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+  1  2  2  0

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+ 17 29  1  0

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+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+136112-70-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+   -0.7319    1.8937    0.0276 C   0  0  0

+   -2.1048    1.8239    0.0342 N   0  0  0

+   -0.4139    3.2633    0.0394 C   0  0  0

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+   -3.5747    3.3673    0.0000 H   0  0  0

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+ 17 36  1  0

+ 18 37  1  0

+ 20 38  1  0

+ 21 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1943-79-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    0.6587   -0.0548    0.4745 C   0  0  0

+   -0.6242   -0.1243    0.9188 O   0  0  0

+    1.2715    1.1791    0.3111 C   0  0  0

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+  3 12  1  0

+  4 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+8003-22-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+    0.6978    0.0666   -1.1384 C   0  0  0

+   -0.6106    0.0103   -0.3927 C   0  0  0

+    1.5041    1.2471   -0.6518 C   0  0  0

+    1.5199   -1.1557   -0.8053 C   0  0  0

+   -1.7328    0.0915   -1.0659 N   0  0  0

+   -0.5957   -0.1322    0.9928 C   0  0  0

+    2.7456    0.7166   -0.0605 C   0  0  0

+    1.1887    2.4149   -0.7326 O   0  0  0

+    2.7548   -0.6884   -0.1503 C   0  0  0

+    1.2196   -2.3077   -1.0340 O   0  0  0

+   -2.9177    0.0459   -0.4493 C   0  0  0

+   -1.7720   -0.1855    1.6853 C   0  0  0

+    3.8270    1.3748    0.5303 C   0  0  0

+    3.8456   -1.4022    0.3522 C   0  0  0

+   -2.9744   -0.0927    0.9599 C   0  0  0

+   -4.1180    0.1339   -1.1762 C   0  0  0

+    4.8953    0.6495    1.0216 C   0  0  0

+    4.9051   -0.7314    0.9319 C   0  0  0

+   -4.2219   -0.1396    1.6029 C   0  0  0

+   -5.3094    0.0850   -0.5206 C   0  0  0

+   -5.3627   -0.0514    0.8653 C   0  0  0

+    0.2500    0.8723    0.0000 H   0  0  0

+    0.1029   -0.7335    0.0000 H   0  0  0

+   -1.7866   -1.1071    0.0000 H   0  0  0

+    3.8499    2.2963    0.0000 H   0  0  0

+    3.8387   -2.3239    0.0000 H   0  0  0

+   -4.1032    1.0555    0.0000 H   0  0  0

+    5.7083    1.0839    0.0000 H   0  0  0

+    5.7142   -1.1730    0.0000 H   0  0  0

+   -4.2401   -1.0612    0.0000 H   0  0  0

+   -5.8447    0.8354    0.0000 H   0  0  0

+   -6.1434   -0.5415    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  6 12  1  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 11 16  1  0

+ 13 17  2  0

+ 14 18  2  0

+ 15 19  1  0

+ 16 20  2  0

+ 19 21  2  0

+  7  9  2  0

+ 12 15  2  0

+ 17 18  1  0

+ 20 21  1  0

+  1 22  1  0

+  6 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+ 20 31  1  0

+ 21 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+524-42-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.4548    0.4466   -0.0023 C   0  0  0

+   -0.7986   -0.9205   -0.0012 C   0  0  0

+    0.9735    0.8248   -0.0015 C   0  0  0

+   -1.4515    1.4155    0.0016 C   0  0  0

+    0.2525   -1.9448    0.0011 C   0  0  0

+   -2.1443   -1.2864   -0.0019 C   0  0  0

+    1.9916   -0.2738    0.0005 C   0  0  0

+    1.3115    1.9900   -0.0020 O   0  0  0

+   -2.7834    1.0313    0.0066 C   0  0  0

+    1.5591   -1.6213    0.0024 C   0  0  0

+   -3.1248   -0.3083   -0.0037 C   0  0  0

+    3.1778   -0.0106    0.0008 O   0  0  0

+   -1.1984    2.4268    0.0000 H   0  0  0

+   -0.0204   -2.9510    0.0000 H   0  0  0

+   -2.4117   -2.2941    0.0000 H   0  0  0

+   -3.5320    1.7568    0.0000 H   0  0  0

+    2.2708   -2.3831    0.0000 H   0  0  0

+   -4.1300   -0.5849    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  7 12  2  0

+  7 10  1  0

+  9 11  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+540-80-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.3882   -0.4994    0.0000 O   0  0  0

+   -0.9763   -0.0030    0.0000 C   0  0  0

+    1.3211    0.2837    0.0000 N   0  0  0

+   -1.2090    0.8492   -1.2493 C   0  0  0

+   -1.9488   -1.1842    0.0000 C   0  0  0

+   -1.2090    0.8492    1.2492 C   0  0  0

+    2.4657   -0.1328    0.0000 O   0  0  0

+   -0.3278    1.0898    0.0000 H   0  0  0

+   -1.4496    1.7304    0.0000 H   0  0  0

+   -2.0902    0.6086    0.0000 H   0  0  0

+   -2.6540   -0.6036    0.0000 H   0  0  0

+   -2.5294   -1.8894    0.0000 H   0  0  0

+   -1.2436   -1.7648    0.0000 H   0  0  0

+   -0.3278    1.0898    0.0000 H   0  0  0

+   -1.4496    1.7304    0.0000 H   0  0  0

+   -2.0902    0.6086    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2393-18-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.4830   -0.3477    0.0041 C   0  0  0

+    1.4086   -1.3988    0.0030 C   0  0  0

+    0.9348    0.9779    0.0024 C   0  0  0

+   -0.9575   -0.6348    0.0010 C   0  0  0

+    2.7474   -1.1303    0.0002 C   0  0  0

+    2.2859    1.2395   -0.0004 C   0  0  0

+   -1.8490    0.3810    0.0021 C   0  0  0

+    3.1981    0.1873   -0.0015 C   0  0  0

+   -3.2388    0.1040   -0.0009 C   0  0  0

+    4.5634    0.4532   -0.0039 N   0  0  0

+   -4.1289    1.1181    0.0002 O   0  0  0

+   -3.6294   -1.0482   -0.0044 O   0  0  0

+    1.0749   -2.3878    0.0000 H   0  0  0

+    0.2491    1.7649    0.0000 H   0  0  0

+   -1.2927   -1.6233    0.0000 H   0  0  0

+    3.4353   -1.9153    0.0000 H   0  0  0

+    2.6268    2.2261    0.0000 H   0  0  0

+   -1.5138    1.3695    0.0000 H   0  0  0

+    5.2485   -0.3343    0.0000 H   0  0  0

+    4.9029    1.4403    0.0000 H   0  0  0

+   -4.8175    1.9026    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+  9 12  2  0

+  6  8  2  0

+  2 13  1  0

+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+93-27-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -1.0512    0.0531    0.4202 C   0  0  0

+   -0.2562   -1.0566    0.1429 C   0  0  0

+   -0.4702    1.3081    0.5289 C   0  0  0

+   -2.4348   -0.0971    0.5831 N   0  0  0

+    1.1106   -0.9013   -0.0229 C   0  0  0

+   -0.8201   -2.2893    0.0356 O   0  0  0

+    0.8938    1.4545    0.3622 C   0  0  0

+   -3.2847    0.6360   -0.1630 C   0  0  0

+    1.6824    0.3525    0.0869 C   0  0  0

+    0.2396   -3.2048   -0.2492 C   0  0  0

+   -4.7670    0.5718    0.1012 C   0  0  0

+   -2.8565    1.3475   -1.0472 O   0  0  0

+    3.1429    0.5157   -0.0902 N   0  3  0

+    3.6484    1.6197    0.0062 O   0  0  0

+    3.8391   -0.4539   -0.3323 O   0  5  0

+   -1.0697    2.1442    0.0000 H   0  0  0

+   -2.7406   -1.0795    0.0000 H   0  0  0

+    1.7151   -1.7339    0.0000 H   0  0  0

+    1.3146    2.3934    0.0000 H   0  0  0

+   -0.4330   -3.9834    0.0000 H   0  0  0

+    1.0182   -3.8774    0.0000 H   0  0  0

+    0.9122   -2.4262    0.0000 H   0  0  0

+   -4.8115    1.5997    0.0000 H   0  0  0

+   -5.7949    0.5273    0.0000 H   0  0  0

+   -4.7225   -0.4561    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  8 11  1  0

+  8 12  2  0

+  9 13  1  0

+ 13 14  2  0

+ 13 15  1  0

+  7  9  1  0

+  3 16  1  0

+  4 17  1  0

+  5 18  1  0

+  7 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+485-47-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -1.5490    0.0000    0.0001 C   0  0  0

+   -0.6372   -1.2039   -0.0001 C   0  0  0

+   -0.6372    1.2039    0.0000 C   0  0  0

+   -2.3664    0.0001   -1.1720 O   0  0  0

+   -2.3660   -0.0001    1.1725 O   0  0  0

+    0.7494   -0.7040   -0.0003 C   0  0  0

+   -0.9818   -2.3662   -0.0001 O   0  0  0

+    0.7494    0.7039   -0.0002 C   0  0  0

+   -0.9818    2.3662   -0.0002 O   0  0  0

+    1.9656   -1.3914   -0.0001 C   0  0  0

+    1.9656    1.3914    0.0001 C   0  0  0

+    3.1570   -0.6919    0.0002 C   0  0  0

+    3.1570    0.6920    0.0003 C   0  0  0

+   -3.4092    0.0002    0.0000 H   0  0  0

+   -3.4088   -0.0002    0.0000 H   0  0  0

+    1.9742   -2.4342    0.0000 H   0  0  0

+    1.9741    2.4342    0.0000 H   0  0  0

+    4.0620   -1.2100    0.0000 H   0  0  0

+    4.0620    1.2102    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  8  1  0

+  3  9  2  0

+  6 10  1  0

+  8 11  1  0

+ 10 12  2  0

+ 11 13  2  0

+  6  8  2  0

+ 12 13  1  0

+  4 14  1  0

+  5 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+ 13 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+135561-93-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 41                          1 V2000

+   -1.7904   -0.2237    0.0857 C   0  0  0

+   -2.8315    0.7090   -0.0459 C   0  0  0

+   -0.5995    0.2161    0.6788 C   0  0  0

+   -2.2119   -1.4243   -0.4372 N   0  0  0

+   -3.9475    0.0023   -0.6892 C   0  0  0

+   -2.6182    2.0121    0.4216 C   0  0  0

+    0.4765   -0.6656    0.8385 N   0  0  0

+   -0.4994    1.4683    1.0857 N   0  0  0

+   -3.5066   -1.3122   -0.9127 C   0  0  0

+   -5.2311    0.3812   -1.0783 C   0  0  0

+   -1.4513    2.3194    0.9679 N   0  0  0

+   -3.6184    2.9708    0.3131 N   0  0  0

+    1.5104   -0.8231   -0.0189 C   0  0  0

+    0.6757   -1.5363    1.9176 N   0  0  0

+   -4.3637   -2.2244   -1.5206 C   0  0  0

+   -6.0660   -0.5382   -1.6746 C   0  0  0

+   -3.4014    4.2391    0.7717 N   0  0  0

+    2.3334   -1.7652    0.4973 C   0  0  0

+    1.7099   -0.0829   -1.3163 C   0  0  0

+    1.7873   -2.1959    1.7114 C   0  0  0

+   -5.6292   -1.8348   -1.9015 C   0  0  0

+    2.3791   -3.2371    2.6261 C   0  0  0

+   13.0650    0.7853   -1.0940 Cl  0  0  0

+   -1.6924   -2.2288    0.0000 H   0  0  0

+   -5.4895    1.3033    0.0000 H   0  0  0

+   -4.5279    2.6709    0.0000 H   0  0  0

+   -4.1185   -3.1502    0.0000 H   0  0  0

+   -7.0034   -0.3422    0.0000 H   0  0  0

+   -2.5032    4.5712    0.0000 H   0  0  0

+   -4.1381    4.8510    0.0000 H   0  0  0

+    3.2870   -1.8536    0.0000 H   0  0  0

+    2.6346   -0.3321    0.0000 H   0  0  0

+    1.9591    0.8418    0.0000 H   0  0  0

+    0.7852    0.1663    0.0000 H   0  0  0

+   -6.2974   -2.5208    0.0000 H   0  0  0

+    1.5465   -3.7103    0.0000 H   0  0  0

+    2.8523   -4.0697    0.0000 H   0  0  0

+    3.2117   -2.7639    0.0000 H   0  0  0

+   14.0227    0.7853    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  6 12  1  0

+  7 13  1  0

+  7 14  1  0

+  9 15  1  0

+ 10 16  2  0

+ 12 17  1  0

+ 13 18  2  0

+ 13 19  1  0

+ 14 20  2  0

+ 15 21  2  0

+ 20 22  1  0

+  5  9  2  0

+  8 11  1  0

+ 16 21  1  0

+ 18 20  1  0

+  4 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+ 23 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91254-92-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+   -0.4655   -0.5901   -0.0022 C   0  0  0

+   -1.5763    0.0947   -0.0016 C   0  0  0

+    0.8387    0.0967   -0.0012 C   0  0  0

+   -0.5019   -2.0647    0.0024 C   0  0  0

+   -1.5485    1.5684    0.0005 C   0  0  0

+   -2.8774   -0.6002   -0.0027 C   0  0  0

+    1.9372   -0.6213   -0.0017 C   0  0  0

+    0.8741    1.5689    0.0008 C   0  0  0

+    0.7865   -2.7794    0.0017 C   0  0  0

+   -1.6565   -2.6872    0.0074 C   0  0  0

+   -0.2492    2.2613    0.0019 C   0  0  0

+   -2.6835    2.2273    0.0015 C   0  0  0

+   -2.9150   -1.9114   -0.0043 C   0  0  0

+   -4.0947    0.2298   -0.0014 C   0  0  0

+    1.9071   -2.0894   -0.0027 C   0  0  0

+    3.1355    0.0112   -0.0007 N   0  3  0

+    2.0712    2.2184    0.0020 O   0  0  0

+   -3.9816    1.5408    0.0006 C   0  0  0

+    3.6742    0.2968   -1.0551 O   0  0  0

+    3.6740    0.2942    1.0545 O   0  5  0

+    0.8097   -3.8006    0.0000 H   0  0  0

+   -1.6861   -3.7082    0.0000 H   0  0  0

+   -0.2173    3.2823    0.0000 H   0  0  0

+   -2.6633    3.2486    0.0000 H   0  0  0

+   -3.8139   -2.3965    0.0000 H   0  0  0

+   -5.0175   -0.2082    0.0000 H   0  0  0

+    2.7937   -2.5967    0.0000 H   0  0  0

+    2.9690    2.7055    0.0000 H   0  0  0

+   -4.8331    2.1050    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  2  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+ 12 18  1  0

+ 16 19  2  0

+ 16 20  1  0

+  8 11  2  0

+  9 15  2  0

+ 10 13  1  0

+ 14 18  2  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+828-00-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -0.2252   -0.5258    0.1085 C   0  0  0

+    0.7195   -1.5711   -0.4939 C   0  0  0

+    0.1689    0.7731   -0.3387 O   0  0  0

+   -1.5846   -0.7951   -0.3249 O   0  0  0

+    2.1627   -1.1924   -0.1452 C   0  0  0

+    1.5004    0.9912    0.1237 C   0  0  0

+   -2.5883   -0.0022    0.0821 C   0  0  0

+    2.4117    0.1470   -0.5769 O   0  0  0

+    2.3628   -1.2857    1.3688 C   0  0  0

+    1.8850    2.4548   -0.1014 C   0  0  0

+   -3.9991   -0.2817   -0.3678 C   0  0  0

+   -2.3605    0.9356    0.8091 O   0  0  0

+    0.7701   -0.3031    0.0000 H   0  0  0

+   -0.1361   -2.1262    0.0000 H   0  0  0

+    1.1317   -2.5040    0.0000 H   0  0  0

+    2.0712   -2.2082    0.0000 H   0  0  0

+    1.2064    0.0146    0.0000 H   0  0  0

+    1.9318   -2.2101    0.0000 H   0  0  0

+    3.2872   -1.7167    0.0000 H   0  0  0

+    2.7938   -0.3613    0.0000 H   0  0  0

+    2.8714    2.1956    0.0000 H   0  0  0

+    2.1442    3.4412    0.0000 H   0  0  0

+    0.8986    2.7140    0.0000 H   0  0  0

+   -4.1973    0.7188    0.0000 H   0  0  0

+   -4.9996   -0.4799    0.0000 H   0  0  0

+   -3.8009   -1.2822    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7 11  1  0

+  7 12  2  0

+  6  8  1  0

+  1 13  1  0

+  2 14  1  0

+  2 15  1  0

+  5 16  1  0

+  6 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4947-27-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+   -0.1933   -0.7876   -0.3461 C   0  0  0

+   -1.1684   -1.6599    0.1744 C   0  0  0

+    1.0976   -1.2675   -0.6022 C   0  0  0

+   -0.5320    0.6178   -0.6243 C   0  0  0

+   -2.5331   -1.1639    0.4477 C   0  0  0

+   -0.8410   -2.9870    0.4287 C   0  0  0

+    2.0676   -0.4195   -1.1142 N   0  0  0

+    1.4023   -2.6034   -0.3389 C   0  0  0

+   -1.8984    1.1144   -0.3568 C   0  0  0

+    0.3114    1.3693   -1.0741 O   0  0  0

+   -2.8710    0.2483    0.1735 C   0  0  0

+   -3.3758   -1.9156    0.8965 O   0  0  0

+    0.4407   -3.4494    0.1706 C   0  0  0

+    2.7312    0.4735   -0.2694 C   0  0  0

+    2.7896   -3.1241   -0.6134 C   0  0  0

+   -2.2262    2.4418   -0.6172 C   0  0  0

+   -4.1541    0.7254    0.4275 C   0  0  0

+    3.6635    1.3627   -0.7901 C   0  0  0

+    2.4563    0.4786    1.0923 C   0  0  0

+   -3.5076    2.8982   -0.3639 C   0  0  0

+   -4.4615    2.0490    0.1677 C   0  0  0

+    4.3172    2.2443    0.0478 C   0  0  0

+    3.1139    1.3632    1.9246 C   0  0  0

+    4.0449    2.2430    1.4039 C   0  0  0

+   -1.5701   -3.6437    0.0000 H   0  0  0

+    2.7884   -1.0853    0.0000 H   0  0  0

+    0.6238   -4.4134    0.0000 H   0  0  0

+    2.4448   -4.0428    0.0000 H   0  0  0

+    3.7083   -3.4689    0.0000 H   0  0  0

+    3.1344   -2.2054    0.0000 H   0  0  0

+   -1.4985    3.1001    0.0000 H   0  0  0

+   -4.8908    0.0773    0.0000 H   0  0  0

+    4.3989    0.7131    0.0000 H   0  0  0

+    1.5755    0.0461    0.0000 H   0  0  0

+   -3.6954    3.8613    0.0000 H   0  0  0

+   -5.3967    2.3461    0.0000 H   0  0  0

+    5.1926    2.6876    0.0000 H   0  0  0

+    2.3804    2.0150    0.0000 H   0  0  0

+    3.6801    3.1539    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  2  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 11 17  1  0

+ 14 18  1  0

+ 14 19  2  0

+ 16 20  2  0

+ 17 21  2  0

+ 18 22  2  0

+ 19 23  1  0

+ 22 24  1  0

+  8 13  1  0

+  9 11  2  0

+ 20 21  1  0

+ 23 24  2  0

+  6 25  1  0

+  7 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+ 23 38  1  0

+ 24 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+158366-46-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.7176   -0.4612   -0.0058 C   0  0  0

+   -0.6591   -0.3865   -0.0005 N   0  0  0

+    1.2022    0.8355   -0.0173 C   0  0  0

+    1.4916   -1.6439    0.0047 C   0  0  0

+   -1.0218    0.9125   -0.0084 C   0  0  0

+   -1.5360   -1.4791    0.0111 N   0  3  0

+    0.0938    1.6839   -0.0187 C   0  0  0

+    2.6248    1.2444   -0.0255 N   0  3  0

+    1.7710   -2.3731   -1.2842 C   0  0  0

+    1.9316   -2.0724    1.0524 O   0  0  0

+   -2.4140    1.4155   -0.0061 N   0  3  0

+   -1.9127   -1.9464    1.0710 O   0  0  0

+   -1.9216   -1.9617   -1.0386 O   0  5  0

+    2.9198    2.4240    0.0451 O   0  0  0

+    3.5004    0.4012   -0.1030 O   0  5  0

+   -2.6283    2.6145   -0.0139 O   0  0  0

+   -3.3452    0.6305    0.0035 O   0  5  0

+    0.1182    2.6951    0.0000 H   0  0  0

+    0.8264   -2.7350    0.0000 H   0  0  0

+    2.1329   -3.3177    0.0000 H   0  0  0

+    2.7156   -2.0112    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

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+  6 13  1  0

+  8 14  2  0

+  8 15  1  0

+ 11 16  2  0

+ 11 17  1  0

+  5  7  2  0

+  7 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+118-75-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    0.0000   -1.4102   -0.0008 C   0  0  0

+   -1.2793   -0.6716   -0.0003 C   0  0  0

+    1.2793   -0.6716   -0.0009 C   0  0  0

+    0.0000   -2.6248    0.0038 O   0  0  0

+   -1.2793    0.6716    0.0002 C   0  0  0

+   -2.7827   -1.5397   -0.0008 Cl  0  0  0

+    1.2793    0.6716   -0.0005 C   0  0  0

+    2.7827   -1.5396   -0.0010 Cl  0  0  0

+    0.0000    1.4102    0.0001 C   0  0  0

+   -2.7827    1.5396    0.0003 Cl  0  0  0

+    2.7827    1.5396    0.0006 Cl  0  0  0

+    0.0000    2.6248   -0.0003 O   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  7 11  1  0

+  9 12  2  0

+  7  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-78-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.6490   -1.1602   -0.0020 C   0  0  0

+   -0.6804   -1.1421   -0.0015 N   0  0  0

+    1.3292   -0.0182   -0.0012 N   0  0  0

+    1.3227   -2.3646    0.0024 N   0  0  0

+   -1.3292    0.0180   -0.0002 C   0  0  0

+    0.6802    1.1421    0.0001 C   0  0  0

+   -0.6489    1.1602    0.0007 N   0  0  0

+   -2.7092    0.0368    0.0008 N   0  0  0

+    1.3865    2.3279    0.0005 N   0  0  0

+    0.8125   -3.2213    0.0000 H   0  0  0

+    2.3197   -2.3782    0.0000 H   0  0  0

+   -3.1959    0.9070    0.0000 H   0  0  0

+   -3.2195   -0.8198    0.0000 H   0  0  0

+    2.3835    2.3143    0.0000 H   0  0  0

+    0.8997    3.1981    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  5  8  1  0

+  6  9  1  0

+  6  7  2  0

+  4 10  1  0

+  4 11  1  0

+  8 12  1  0

+  8 13  1  0

+  9 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+51787-75-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.6965   -0.1394   -0.0009 C   0  0  0

+   -0.7865   -0.1296   -0.0006 C   0  0  0

+    1.4079    1.0665   -0.0007 C   0  0  0

+    1.3881   -1.3479    0.0045 C   0  0  0

+   -1.4856   -0.1209    1.2049 C   0  0  0

+   -1.4863   -0.1233   -1.2062 C   0  0  0

+    2.7952    1.0467   -0.0005 C   0  0  0

+    0.7250    2.2825   -0.0012 N   0  0  0

+    2.7686   -1.3520    0.0047 C   0  0  0

+   -2.8659   -0.1118    1.1990 C   0  0  0

+   -2.8661   -0.1142   -1.1999 C   0  0  0

+    3.4698   -0.1592   -0.0005 C   0  0  0

+   -3.5550   -0.1113   -0.0001 C   0  0  0

+    4.9500   -0.1750   -0.0007 N   0  3  0

+   -5.0352   -0.1016    0.0001 N   0  3  0

+    5.5477   -1.2362   -0.0007 O   0  0  0

+    5.5702    0.8733   -0.0009 O   0  5  0

+   -5.6444   -0.1012   -1.0546 O   0  0  0

+   -5.6440   -0.0940    1.0551 O   0  5  0

+    0.8674   -2.2427    0.0000 H   0  0  0

+   -1.4757    0.9144    0.0000 H   0  0  0

+   -1.4782    0.9120    0.0000 H   0  0  0

+    3.3253    1.9360    0.0000 H   0  0  0

+    1.2533    3.1729    0.0000 H   0  0  0

+   -0.3102    2.2948    0.0000 H   0  0  0

+    3.2814   -2.2514    0.0000 H   0  0  0

+   -2.8621    0.9235    0.0000 H   0  0  0

+   -2.8605    0.9211    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+ 10 13  2  0

+ 12 14  1  0

+ 13 15  1  0

+ 14 16  2  0

+ 14 17  1  0

+ 15 18  2  0

+ 15 19  1  0

+  9 12  2  0

+ 11 13  1  0

+  4 20  1  0

+  5 21  1  0

+  6 22  1  0

+  7 23  1  0

+  8 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+488-23-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+    0.6913   -0.6966   -0.0014 C   0  0  0

+   -0.6913   -0.6966   -0.0010 C   0  0  0

+    1.3824    0.5003   -0.0005 C   0  0  0

+    1.4448   -2.0017    0.0035 C   0  0  0

+   -1.3823    0.5003    0.0003 C   0  0  0

+   -1.4448   -2.0017   -0.0016 C   0  0  0

+    0.6911    1.6977    0.0008 C   0  0  0

+    2.8894    0.5003   -0.0014 C   0  0  0

+   -0.6911    1.6977    0.0008 C   0  0  0

+   -2.8893    0.5004    0.0007 C   0  0  0

+    0.5468   -2.5202    0.0000 H   0  0  0

+    1.9633   -2.8997    0.0000 H   0  0  0

+    2.3428   -1.4832    0.0000 H   0  0  0

+   -2.3428   -1.4832    0.0000 H   0  0  0

+   -1.9633   -2.8997    0.0000 H   0  0  0

+   -0.5468   -2.5202    0.0000 H   0  0  0

+    1.2096    2.5957    0.0000 H   0  0  0

+    2.8894   -0.5367    0.0000 H   0  0  0

+    3.9264    0.5003    0.0000 H   0  0  0

+    2.8894    1.5373    0.0000 H   0  0  0

+   -1.2096    2.5957    0.0000 H   0  0  0

+   -2.8892    1.5374    0.0000 H   0  0  0

+   -3.9263    0.5005    0.0000 H   0  0  0

+   -2.8894   -0.5366    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  7  9  2  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

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+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+138835-33-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+    0.4092   -0.4071   -0.0062 C   0  0  0

+   -0.9610   -0.7129   -0.0166 C   0  0  0

+    0.8276    0.9376    0.0160 C   0  0  0

+    1.4041   -1.4795   -0.0123 C   0  0  0

+   -1.9061    0.3389   -0.0046 C   0  0  0

+   -1.3835   -2.0607   -0.0385 C   0  0  0

+    2.2682    1.1836    0.0259 C   0  0  0

+   -0.1279    1.9660    0.0281 C   0  0  0

+    2.6935   -1.1843   -0.0020 N   0  3  0

+    0.9322   -2.8644   -0.0294 C   0  0  0

+   -3.2694    0.0201   -0.0151 C   0  0  0

+   -1.4556    1.6779    0.0173 C   0  0  0

+   -0.3924   -3.1329   -0.0498 C   0  0  0

+   -2.7527   -2.3352   -0.0485 C   0  0  0

+    3.1507    0.0728    0.0126 C   0  0  0

+    2.7835    2.4831    0.0474 C   0  0  0

+    3.6309   -2.2455   -0.0083 O   0  5  0

+   -3.6700   -1.2998   -0.0365 C   0  0  0

+   -4.2823    1.1009   -0.0029 N   0  3  0

+    4.5389    0.3149    0.0222 C   0  0  0

+    4.1334    2.6769    0.0556 C   0  0  0

+   -5.2302    1.0386    0.7593 O   0  0  0

+   -4.1672    2.0520   -0.7551 O   0  5  0

+    5.0064    1.5921    0.0436 C   0  0  0

+    0.1871    2.9692    0.0000 H   0  0  0

+    1.6264   -3.6541    0.0000 H   0  0  0

+   -2.1567    2.4614    0.0000 H   0  0  0

+   -0.7155   -4.1335    0.0000 H   0  0  0

+   -3.0874   -3.3319    0.0000 H   0  0  0

+    2.1323    3.3086    0.0000 H   0  0  0

+   -4.6972   -1.5243    0.0000 H   0  0  0

+    5.2133   -0.4918    0.0000 H   0  0  0

+    4.5188    3.6552    0.0000 H   0  0  0

+    6.0438    1.7631    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

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+ 15 20  1  0

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+  8 12  2  0

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+ 10 13  2  0

+ 14 18  2  0

+ 21 24  1  0

+  8 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 24 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6633-40-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.0467   -0.5377   -0.0009 C   0  0  0

+   -1.5298   -0.4953   -0.0007 C   0  0  0

+    0.4546    0.7610    0.0001 C   0  0  0

+    0.8416   -1.6151    0.0035 C   0  0  0

+   -1.9556    0.8309    0.0003 C   0  0  0

+   -2.4772   -1.5211   -0.0014 C   0  0  0

+   -0.7241    1.7033    0.0009 C   0  0  0

+    1.8160    0.9803    0.0001 C   0  0  0

+    2.2016   -1.3861    0.0022 C   0  0  0

+   -3.3003    1.1296    0.0007 C   0  0  0

+   -3.8219   -1.2181   -0.0011 C   0  0  0

+    2.6904   -0.0919   -0.0008 C   0  0  0

+   -4.2391    0.1059    0.0000 C   0  0  0

+    4.1513    0.1462   -0.0007 N   0  3  0

+   -5.5655    0.4003   -0.0001 O   0  0  0

+    4.9220   -0.7970   -0.0015 O   0  0  0

+    4.5828    1.2852    0.0001 O   0  5  0

+    0.4775   -2.5905    0.0000 H   0  0  0

+   -2.1678   -2.5152    0.0000 H   0  0  0

+   -0.0010    2.4524    0.0000 H   0  0  0

+   -1.4025    2.4931    0.0000 H   0  0  0

+    2.1861    1.9534    0.0000 H   0  0  0

+    2.8629   -2.1902    0.0000 H   0  0  0

+   -3.6130    2.1227    0.0000 H   0  0  0

+   -4.5267   -1.9844    0.0000 H   0  0  0

+   -6.5819    0.6259    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

+  8 12  2  0

+ 10 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 14 16  2  0

+ 14 17  1  0

+  5  7  1  0

+  9 12  1  0

+ 11 13  2  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3102-87-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+   -1.4440   -2.5076    0.0029 C   0  0  0

+   -0.6904   -1.2026    0.0029 C   0  0  0

+    0.6903   -1.2026   -0.0001 C   0  0  0

+   -1.3848    0.0002    0.0001 C   0  0  0

+    1.4437   -2.5078   -0.0034 C   0  0  0

+    1.3848    0.0001    0.0003 C   0  0  0

+   -2.7848    0.0002   -0.0022 N   0  0  0

+   -0.6905    1.2025    0.0001 C   0  0  0

+    2.7848    0.0000   -0.0022 N   0  0  0

+    0.6906    1.2025    0.0029 C   0  0  0

+   -1.4440    2.5077   -0.0034 C   0  0  0

+    1.4442    2.5075    0.0029 C   0  0  0

+   -2.3497   -1.9846    0.0000 H   0  0  0

+   -1.9670   -3.4133    0.0000 H   0  0  0

+   -0.5383   -3.0306    0.0000 H   0  0  0

+    0.5379   -3.0306    0.0000 H   0  0  0

+    1.9665   -3.4136    0.0000 H   0  0  0

+    2.3495   -1.9850    0.0000 H   0  0  0

+   -3.3077    0.9059    0.0000 H   0  0  0

+   -3.3077   -0.9055    0.0000 H   0  0  0

+    3.3076   -0.9057    0.0000 H   0  0  0

+    3.3078    0.9057    0.0000 H   0  0  0

+   -0.5383    3.0306    0.0000 H   0  0  0

+   -1.9669    3.4134    0.0000 H   0  0  0

+   -2.3497    1.9848    0.0000 H   0  0  0

+    2.3499    1.9845    0.0000 H   0  0  0

+    1.9672    3.4132    0.0000 H   0  0  0

+    0.5385    3.0305    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  1  0

+  8  4  2  0

+  9  6  1  0

+ 10  6  2  0

+ 11  8  1  0

+ 12 10  1  0

+  8 10  1  0

+  1 13  1  0

+  1 14  1  0

+  1 15  1  0

+  5 16  1  0

+  5 17  1  0

+  5 18  1  0

+  7 19  1  0

+  7 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+ 12 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7779-77-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+    1.1947   -0.0570    0.2766 C   0  0  0

+   -0.1566    0.4368    0.5918 C   0  0  0

+    2.0838    0.7400   -0.4621 C   0  0  0

+    1.6025   -1.3200    0.7161 C   0  0  0

+   -1.2390   -0.2256    0.1379 O   0  0  0

+   -0.2956    1.4415    1.2611 O   0  0  0

+    3.3561    0.2624   -0.7523 C   0  0  0

+    1.6937    1.9981   -0.9006 N   0  0  0

+    2.8676   -1.7756    0.4183 C   0  0  0

+   -2.5712    0.2612    0.4486 C   0  0  0

+    3.7411   -0.9883   -0.3158 C   0  0  0

+   -3.6127   -0.6657   -0.1814 C   0  0  0

+   -5.0164   -0.1527    0.1460 C   0  0  0

+   -3.4204   -0.6919   -1.6991 C   0  0  0

+    0.8897   -2.0094    0.0000 H   0  0  0

+    4.0782    0.9421    0.0000 H   0  0  0

+    2.3671    2.7260    0.0000 H   0  0  0

+    0.7266    2.2173    0.0000 H   0  0  0

+    3.0587   -2.7487    0.0000 H   0  0  0

+   -2.0830    1.1244    0.0000 H   0  0  0

+   -3.3428    0.8841    0.0000 H   0  0  0

+    4.6970   -1.2521    0.0000 H   0  0  0

+   -3.8512   -1.6282    0.0000 H   0  0  0

+   -4.6760    0.7787    0.0000 H   0  0  0

+   -5.9478    0.1877    0.0000 H   0  0  0

+   -5.3568   -1.0841    0.0000 H   0  0  0

+   -3.5543   -1.6745    0.0000 H   0  0  0

+   -2.4378   -0.8258    0.0000 H   0  0  0

+   -3.2865    0.2907    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  7 11  2  0

+ 10 12  1  0

+ 12 13  1  0

+ 12 14  1  0

+  9 11  1  0

+  4 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+14953-63-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.1965   -0.8523   -0.0981 C   0  0  0

+   -1.2644   -0.0193    0.0098 C   0  0  0

+    1.2320   -0.4528   -0.0656 C   0  0  0

+   -0.6684   -2.1083   -0.2342 N   0  0  0

+   -2.3823   -0.8017   -0.0700 N   0  0  0

+   -1.2248    1.4508    0.1811 N   0  3  0

+    2.1634   -1.2403    0.6089 C   0  0  0

+    1.6483    0.7080   -0.7142 C   0  0  0

+   -1.9715   -2.0808   -0.2144 C   0  0  0

+   -3.7708   -0.3395   -0.0016 C   0  0  0

+   -1.1981    1.9331    1.2992 O   0  0  0

+   -1.2190    2.1778   -0.7961 O   0  5  0

+    3.4908   -0.8642    0.6354 C   0  0  0

+    2.9787    1.0746   -0.6811 C   0  0  0

+    3.8977    0.2922   -0.0058 C   0  0  0

+    1.9506   -2.2245    0.0000 H   0  0  0

+    0.9637    1.4464    0.0000 H   0  0  0

+   -2.5733   -2.8881    0.0000 H   0  0  0

+   -3.4528    0.6159    0.0000 H   0  0  0

+   -4.7262   -0.0215    0.0000 H   0  0  0

+   -4.0888   -1.2949    0.0000 H   0  0  0

+    4.1803   -1.5980    0.0000 H   0  0  0

+    3.1967    2.0577    0.0000 H   0  0  0

+    4.8699    0.5546    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  6 12  1  0

+  7 13  2  0

+  8 14  1  0

+ 13 15  1  0

+  5  9  1  0

+ 14 15  2  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+35604-67-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 38                          1 V2000

+   -3.1274   -0.4135   -0.2337 C   0  0  0

+   -4.1560    0.5222   -0.2856 C   0  0  0

+   -1.9476   -0.0969    0.3640 O   0  0  0

+   -3.3099   -1.6706   -0.7873 C   0  0  0

+   -5.3564    0.1946   -0.8953 C   0  0  0

+   -3.9837    1.7554    0.2613 O   0  0  0

+   -1.1080   -1.2481    0.2564 C   0  0  0

+   -4.5118   -1.9928   -1.3895 C   0  0  0

+   -5.5301   -1.0595   -1.4504 C   0  0  0

+   -5.2003    2.4746    0.0498 C   0  0  0

+    0.2430   -0.9573    0.9130 C   0  0  0

+   -5.0728    3.8784    0.6448 C   0  0  0

+    1.1415   -2.1893    0.7978 C   0  0  0

+    0.8602    0.1520    0.2604 O   0  0  0

+    2.4118   -1.9372    1.4910 N   0  0  0

+    2.0744    0.4292    0.9579 C   0  0  0

+    3.0200   -0.7673    0.8438 C   0  0  0

+   11.8020    0.8968   -0.7930 Cl  0  0  0

+   -2.5773   -2.3217    0.0000 H   0  0  0

+   -6.0926    0.8416    0.0000 H   0  0  0

+   -1.9724   -1.7100    0.0000 H   0  0  0

+   -0.7706   -2.1683    0.0000 H   0  0  0

+   -4.7448   -2.9448    0.0000 H   0  0  0

+   -6.4522   -1.3916    0.0000 H   0  0  0

+   -6.1527    2.7060    0.0000 H   0  0  0

+   -5.5694    1.5666    0.0000 H   0  0  0

+   -0.3404   -0.1697    0.0000 H   0  0  0

+   -4.0967    3.7897    0.0000 H   0  0  0

+   -4.9841    4.8545    0.0000 H   0  0  0

+   -6.0489    3.9671    0.0000 H   0  0  0

+    0.2746   -2.6466    0.0000 H   0  0  0

+    1.4690   -3.1131    0.0000 H   0  0  0

+    3.0000   -2.7212    0.0000 H   0  0  0

+    2.9246    0.9168    0.0000 H   0  0  0

+    1.7176    1.3421    0.0000 H   0  0  0

+    3.8175   -1.3370    0.0000 H   0  0  0

+    3.6960   -0.0576    0.0000 H   0  0  0

+   12.7821    0.8968    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+ 10 12  1  0

+ 11 13  1  0

+ 11 14  1  0

+ 13 15  1  0

+ 14 16  1  0

+ 15 17  1  0

+  8  9  1  0

+ 16 17  1  0

+  4 19  1  0

+  5 20  1  0

+  7 21  1  0

+  7 22  1  0

+  8 23  1  0

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+ 10 25  1  0

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+ 11 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 15 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+ 18 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+622-51-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.1319    0.4246   -0.2890 C   0  0  0

+    0.3633   -0.8285   -0.6261 C   0  0  0

+    0.7245    1.3929    0.2179 C   0  0  0

+   -1.4900    0.7126   -0.4654 N   0  0  0

+    1.7050   -1.1076   -0.4562 C   0  0  0

+    2.0656    1.1073    0.3855 C   0  0  0

+   -2.4251   -0.0779    0.0977 C   0  0  0

+    2.5554   -0.1410    0.0491 C   0  0  0

+   -3.7303    0.1276   -0.1685 N   0  0  0

+   -2.0913   -0.9763    0.8459 O   0  0  0

+    4.0189   -0.4493    0.2337 C   0  0  0

+   -0.2844   -1.5979    0.0000 H   0  0  0

+    0.4097    2.3481    0.0000 H   0  0  0

+   -1.7353    1.6879    0.0000 H   0  0  0

+    2.0234   -2.0616    0.0000 H   0  0  0

+    2.7161    1.8743    0.0000 H   0  0  0

+   -4.0916    1.0662    0.0000 H   0  0  0

+   -4.3625   -0.6546    0.0000 H   0  0  0

+    3.8116   -1.4334    0.0000 H   0  0  0

+    5.0030   -0.6566    0.0000 H   0  0  0

+    4.2262    0.5348    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

+  7 10  2  0

+  8 11  1  0

+  6  8  2  0

+  2 12  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  9 17  1  0

+  9 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+55984-51-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.7109   -0.4655    0.1855 N   0  0  0

+   -0.6021   -0.6524    0.8078 C   0  0  0

+    1.4560    0.5271    0.5371 N   0  0  0

+    1.1804   -1.4094   -0.8318 C   0  0  0

+   -1.6456    0.0868    0.0105 C   0  0  0

+    2.5476    0.6825    0.0197 O   0  0  0

+   -3.0885    0.0535    0.4440 C   0  0  0

+   -1.3256    0.7059   -0.9757 O   0  0  0

+   -1.3239   -1.2402    0.0000 H   0  0  0

+   -0.2290   -1.5052    0.0000 H   0  0  0

+    0.3470   -1.8240    0.0000 H   0  0  0

+    1.5950   -2.2428    0.0000 H   0  0  0

+    2.0138   -0.9948    0.0000 H   0  0  0

+   -3.1100    0.9841    0.0000 H   0  0  0

+   -4.0191    0.0320    0.0000 H   0  0  0

+   -3.0670   -0.8771    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  5  7  1  0

+  5  8  2  0

+  2  9  1  0

+  2 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+81593-15-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 29                          1 V2000

+   -1.2372    0.7724    0.7121 C   0  0  0

+   -1.2421   -0.7637    0.7127 C   0  0  0

+    0.0485    1.4758    0.3474 C   0  0  0

+   -1.7164    0.0055   -0.4455 N   0  0  0

+    0.0387   -1.4758    0.3479 C   0  0  0

+    1.1819    0.7378    0.0253 C   0  0  0

+    0.0904    2.8556    0.3368 C   0  0  0

+   -3.4245    0.0111   -0.3657 Cl  0  0  0

+    1.1767   -0.7455    0.0245 C   0  0  0

+    0.0712   -2.8559    0.3376 C   0  0  0

+    2.3616    1.4085   -0.3091 C   0  0  0

+    1.2615    3.5121    0.0049 C   0  0  0

+    2.3516   -1.4242   -0.3105 C   0  0  0

+    1.2377   -3.5203    0.0052 C   0  0  0

+    2.3945    2.7867   -0.3176 C   0  0  0

+    2.3754   -2.8026   -0.3181 C   0  0  0

+   -1.9357    1.5126    0.0000 H   0  0  0

+   -1.9454   -1.4994    0.0000 H   0  0  0

+   -0.7799    3.3833    0.0000 H   0  0  0

+   -0.8026   -3.3777    0.0000 H   0  0  0

+    3.2352    0.8862    0.0000 H   0  0  0

+    1.2913    4.5294    0.0000 H   0  0  0

+    3.2287   -0.9078    0.0000 H   0  0  0

+    1.2606   -4.5378    0.0000 H   0  0  0

+    3.2931    3.2645    0.0000 H   0  0  0

+    3.2708   -3.2864    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  6 11  1  0

+  7 12  2  0

+  9 13  1  0

+ 10 14  2  0

+ 11 15  2  0

+ 13 16  2  0

+  2  4  1  0

+  6  9  1  0

+ 12 15  1  0

+ 14 16  1  0

+  1 17  1  0

+  2 18  1  0

+  7 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+139883-82-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 23                          1 V2000

+   -2.0176   -0.8679   -0.6135 C   0  0  1

+   -2.9535    0.0808    0.1382 C   0  0  0

+   -0.8516   -1.2281    0.2707 C   0  0  0

+   -2.7488   -2.0879   -0.9809 N   0  0  0

+   -4.1373    0.4465   -0.7595 C   0  0  0

+    0.2610   -0.4774    0.2533 O   0  0  0

+   -0.9182   -2.1927    0.9952 O   0  0  0

+   -5.0592    1.3809   -0.0191 C   0  0  0

+   -6.1724    1.8370   -0.6147 O   0  0  0

+   -4.7964    1.7195    1.1105 O   0  0  0

+    8.8912    0.2105    0.0368 N   0  0  0

+   17.5213    0.8985   -0.1797 O   0  0  0

+   -1.5351   -0.0737    0.0000 H   0  0  0

+   -2.1047    0.4590    0.0000 H   0  0  0

+   -3.0090    1.0084    0.0000 H   0  0  0

+   -3.6779   -2.0727    0.0000 H   0  0  0

+   -2.2974   -2.9001    0.0000 H   0  0  0

+   -4.9861    0.0682    0.0000 H   0  0  0

+   -4.0818   -0.4811    0.0000 H   0  0  0

+    1.0313    0.0423    0.0000 H   0  0  0

+   -7.0323    2.1893    0.0000 H   0  0  0

+    8.4266    1.0153    0.0000 H   0  0  0

+    8.4266   -0.5943    0.0000 H   0  0  0

+    9.8204    0.2105    0.0000 H   0  0  0

+   16.5921    0.8985    0.0000 H   0  0  0

+   18.4505    0.8985    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  5  8  1  0

+  8  9  1  0

+  8 10  2  0

+  1 13  1  0

+  2 14  1  0

+  2 15  1  0

+  4 16  1  0

+  4 17  1  0

+  5 18  1  0

+  5 19  1  0

+  6 20  1  0

+  9 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6112-76-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.3771   -0.3926   -0.0460 C   0  0  0

+   -2.3391    0.5722   -0.3854 C   0  0  0

+   -0.1531    0.0364    0.4731 C   0  0  0

+   -1.9397   -1.6153   -0.3445 N   0  0  0

+   -2.0464    1.8636   -0.1975 N   0  0  0

+   -3.4105   -0.0936   -0.8559 N   0  0  0

+    0.0497    1.3433    0.6242 N   0  0  0

+    1.0942   -1.1261    0.9173 S   0  0  0

+   -3.1761   -1.3763   -0.8367 C   0  0  0

+   -0.8811    2.2205    0.2951 C   0  0  0

+   10.1904    0.1489   -0.7853 O   0  0  0

+   -1.4931   -2.4853    0.0000 H   0  0  0

+    1.8096   -1.7929    0.0000 H   0  0  0

+   -3.8711   -2.0643    0.0000 H   0  0  0

+   -0.6588    3.1729    0.0000 H   0  0  0

+    9.2124    0.1489    0.0000 H   0  0  0

+   11.1684    0.1489    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  6  9  2  0

+  7 10  1  0

+  4 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+79-11-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    1.0171    0.0005   -0.0012 C   0  0  0

+   -0.1564    0.9459    0.0016 C   0  0  0

+    2.2691    0.4846   -0.0004 O   0  0  0

+    0.8311   -1.1934    0.0008 O   0  0  0

+   -1.6908   -0.0008   -0.0003 Cl  0  0  0

+    0.6037    1.6969    0.0000 H   0  0  0

+   -0.8166    1.7860    0.0000 H   0  0  0

+    3.2657    0.8699    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+80830-42-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+    1.0519    1.1629   -0.9490 C   0  0  1

+    1.0817   -0.2859   -0.6718 N   0  0  0

+   -0.0842    1.7967   -0.1883 C   0  0  0

+    2.6566    1.7533   -0.2613 S   0  0  0

+    2.3271   -0.8072   -0.1157 C   0  0  1

+    0.0216   -1.0812   -0.9170 C   0  0  0

+   -1.3606    1.8104   -0.7310 C   0  0  0

+    0.1437    2.3595    1.0528 C   0  0  0

+    3.0292    0.2641    0.7699 C   0  0  0

+    2.0335   -2.0306    0.7138 C   0  0  0

+   -1.1002   -1.1719    0.0853 C   0  0  0

+   -0.0296   -1.7239   -1.9442 O   0  0  0

+   -2.4045    2.3948   -0.0281 C   0  0  0

+   -1.5883    1.2530   -1.9493 O   0  0  0

+   -0.8981    2.9410    1.7511 C   0  0  0

+    2.3136   -3.2515    0.2315 O   0  0  0

+    1.5459   -1.9125    1.8130 O   0  0  0

+   -2.2685   -1.9480   -0.5259 C   0  0  0

+   -2.1704    2.9611    1.2097 C   0  0  0

+   -3.6188   -2.0572    0.6806 S   0  0  0

+    1.1264    2.1143    0.0000 H   0  0  0

+    3.2032   -1.1857    0.0000 H   0  0  0

+    1.0439    2.6764    0.0000 H   0  0  0

+    3.6742   -0.4393    0.0000 H   0  0  0

+    3.8696    0.7163    0.0000 H   0  0  0

+   -0.8416   -0.2532    0.0000 H   0  0  0

+   -1.8717   -0.6101    0.0000 H   0  0  0

+   -3.3060    2.0817    0.0000 H   0  0  0

+   -1.9492    0.3695    0.0000 H   0  0  0

+   -0.6505    3.8627    0.0000 H   0  0  0

+    2.5270   -4.1817    0.0000 H   0  0  0

+   -2.5271   -2.8667    0.0000 H   0  0  0

+   -1.4970   -2.5098    0.0000 H   0  0  0

+   -2.6946    3.7586    0.0000 H   0  0  0

+   -4.5700   -2.1341    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

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+  6 12  2  0

+  7 13  1  0

+  7 14  1  0

+  8 15  2  0

+ 10 16  1  0

+ 10 17  2  0

+ 11 18  1  0

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+ 18 20  1  0

+  5  9  1  0

+ 15 19  1  0

+  1 21  1  0

+  5 22  1  0

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+  9 24  1  0

+  9 25  1  0

+ 11 26  1  0

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+ 13 28  1  0

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+ 15 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+75-55-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+    0.2589   -0.0093   -0.5818 C   0  0  0

+   -0.8388   -0.7850    0.1492 C   0  0  0

+   -0.8157    0.6838    0.1412 N   0  0  0

+    1.5314   -0.0034    0.2678 C   0  0  0

+    0.5346    0.9348    0.0000 H   0  0  0

+   -1.8038   -0.9752    0.0000 H   0  0  0

+   -0.4514   -1.6890    0.0000 H   0  0  0

+   -1.2796    1.5511    0.0000 H   0  0  0

+    1.5360   -0.9870    0.0000 H   0  0  0

+    2.5150    0.0012    0.0000 H   0  0  0

+    1.5268    0.9802    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  3  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98046-73-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+   -0.1157   -0.4258   -0.0004 C   0  0  0

+   -1.4970   -0.4537   -0.0004 N   0  0  0

+    0.2483    0.9345    0.0005 C   0  0  0

+    0.8130   -1.3689    0.0038 N   0  0  0

+   -1.9324    0.8480    0.0005 C   0  0  0

+   -2.3933   -1.4833   -0.0015 C   0  0  0

+   -0.8851    1.6598    0.0010 N   0  0  0

+    1.6085    1.2733    0.0003 C   0  0  0

+    2.0960   -1.0771    0.0026 C   0  0  0

+   -3.3189    1.1155    0.0003 C   0  0  0

+   -3.7208   -1.2412   -0.0017 C   0  0  0

+    2.5379    0.2449   -0.0008 C   0  0  0

+   -4.1993    0.0797   -0.0008 C   0  0  0

+    3.9071    0.5312   -0.0011 N   0  0  0

+    4.8511   -0.5242   -0.0022 O   0  0  0

+   -2.0506   -2.4612    0.0000 H   0  0  0

+    1.9107    2.2645    0.0000 H   0  0  0

+    2.7916   -1.8451    0.0000 H   0  0  0

+   -3.6624    2.0931    0.0000 H   0  0  0

+   -4.3898   -2.0325    0.0000 H   0  0  0

+   -5.2190    0.2636    0.0000 H   0  0  0

+    4.2306    1.5156    0.0000 H   0  0  0

+    5.5419   -1.2965    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

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+  8 12  2  0

+ 10 13  2  0

+ 12 14  1  0

+ 14 15  1  0

+  5  7  2  0

+  9 12  1  0

+ 11 13  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+27602-80-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.7672    0.4697    0.5137 C   0  0  0

+    0.1230   -0.7454    0.3697 C   0  0  0

+    2.2420    0.5070    0.8214 C   0  0  0

+    0.0627    1.6501    0.3703 C   0  0  0

+   -1.2326   -0.7814    0.0868 C   0  0  0

+    3.0354    0.5308   -0.4865 C   0  0  0

+   -1.2895    1.6213    0.0822 C   0  0  0

+   -1.9433    0.4074   -0.0519 C   0  0  0

+   -1.8675   -1.9756   -0.0555 O   0  0  0

+    4.5327    0.5687   -0.1741 C   0  0  0

+    3.8625   -0.6320   -0.5631 O   0  0  0

+   -3.2742    0.3772   -0.3296 O   0  0  0

+   -0.8833   -2.9927    0.1413 C   0  0  0

+   -3.7103    1.7357   -0.4098 C   0  0  0

+    0.6665   -1.6221    0.0000 H   0  0  0

+    1.7504   -0.3998    0.0000 H   0  0  0

+    2.7829   -0.3713    0.0000 H   0  0  0

+    0.5624    2.5525    0.0000 H   0  0  0

+    3.0069    1.5619    0.0000 H   0  0  0

+   -1.8278    2.5012    0.0000 H   0  0  0

+    5.5082    0.2335    0.0000 H   0  0  0

+    4.6897    1.5882    0.0000 H   0  0  0

+   -1.6246   -3.7100    0.0000 H   0  0  0

+   -0.1660   -3.7340    0.0000 H   0  0  0

+   -0.1420   -2.2754    0.0000 H   0  0  0

+   -2.7282    2.0510    0.0000 H   0  0  0

+   -4.0256    2.7178    0.0000 H   0  0  0

+   -4.6924    1.4204    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  5  2  0

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+  7  8  2  0

+ 10 11  1  0

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+ 10 21  1  0

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+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+120-75-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.3551    0.7482   -0.0027 C   0  0  0

+   -0.4727   -0.6604   -0.0009 C   0  0  0

+    0.9151    1.2035   -0.0022 N   0  0  0

+   -1.5633    1.4800    0.0007 C   0  0  0

+    1.2259   -1.1755    0.0014 S   0  0  0

+   -1.6895   -1.2982   -0.0011 C   0  0  0

+    1.9450    0.4049   -0.0002 C   0  0  0

+   -2.7634    0.8392    0.0055 C   0  0  0

+   -2.8491   -0.5462   -0.0032 C   0  0  0

+    3.4081    0.7662    0.0007 C   0  0  0

+   -1.5351    2.5207    0.0000 H   0  0  0

+   -1.7376   -2.3381    0.0000 H   0  0  0

+   -3.6392    1.4019    0.0000 H   0  0  0

+   -3.7787   -1.0147    0.0000 H   0  0  0

+    3.6577   -0.2445    0.0000 H   0  0  0

+    4.4188    1.0158    0.0000 H   0  0  0

+    3.1585    1.7769    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  6  9  2  0

+  7 10  1  0

+  5  7  1  0

+  8  9  1  0

+  4 11  1  0

+  6 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+196-77-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 39                          1 V2000

+   -0.5714   -0.0308    0.0074 C   0  0  0

+    0.0620   -1.3033    0.0076 C   0  0  0

+    0.1636    1.1785    0.0067 C   0  0  0

+   -1.9798    0.0320    0.0020 C   0  0  0

+    1.4689   -1.3826   -0.0002 C   0  0  0

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+   -2.7391   -1.1600    0.0006 C   0  0  0

+   -2.6305    1.2860   -0.0026 C   0  0  0

+    2.1875   -0.1809   -0.0004 C   0  0  0

+    2.4678   -2.4462   -0.0101 C   0  0  0

+   -2.0759   -2.4108    0.0168 C   0  0  0

+    2.4950    2.1884    0.0060 C   0  0  0

+   -1.8621    2.4712    0.0040 C   0  0  0

+   -4.1341   -1.0783   -0.0092 C   0  0  0

+   -4.0311    1.3273   -0.0131 C   0  0  0

+    3.5681   -0.4305   -0.0071 C   0  0  0

+    3.7098   -1.8851   -0.0146 C   0  0  0

+    3.8591    1.9576    0.0008 C   0  0  0

+   -4.7588    0.1555   -0.0158 C   0  0  0

+    4.4069    0.6807   -0.0055 C   0  0  0

+   -0.2515   -3.4148    0.0000 H   0  0  0

+    0.0520    3.3032    0.0000 H   0  0  0

+    2.2627   -3.4780    0.0000 H   0  0  0

+   -2.6395   -3.2991    0.0000 H   0  0  0

+    2.1193    3.1710    0.0000 H   0  0  0

+   -2.3439    3.4064    0.0000 H   0  0  0

+   -4.7109   -1.9581    0.0000 H   0  0  0

+   -4.5288    2.2541    0.0000 H   0  0  0

+    4.6203   -2.4121    0.0000 H   0  0  0

+    4.5096    2.7844    0.0000 H   0  0  0

+   -5.8098    0.2013    0.0000 H   0  0  0

+    5.4513    0.5541    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 29  1  0

+ 17 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+38915-38-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 61 60                          1 V2000

+   -4.9972   -1.6267   -0.5960 C   0  0  0

+   -5.6864   -2.0100    0.5741 C   0  0  0

+   -3.9119   -2.4194   -1.0068 C   0  0  0

+   -5.3801   -0.5128   -1.3169 N   0  0  0

+   -5.2724   -3.1614    1.2881 C   0  0  0

+   -6.7277   -1.2877    1.0082 N   0  0  0

+   -3.5490   -3.5946   -0.2109 C   0  0  0

+   -3.1670   -2.1156   -2.1591 C   0  0  0

+   -4.8063    0.6522   -0.6302 C   0  0  0

+   -4.2408   -3.8997    0.8828 N   0  0  0

+   -5.9820   -3.5232    2.4592 C   0  0  0

+   -7.3869   -1.6214    2.0937 C   0  0  0

+   -2.4591   -4.3814   -0.6330 C   0  0  0

+   -2.1260   -2.9159   -2.5131 C   0  0  0

+   -5.1937    1.9282   -1.3802 C   0  0  0

+   -7.0307   -2.7492    2.8478 C   0  0  0

+   -8.4344   -0.8589    2.4946 O   0  0  0

+   -1.7766   -4.0351   -1.7576 C   0  0  0

+   -4.5960    3.1415   -0.6651 C   0  0  0

+   -8.5588    0.2033    1.5469 C   0  0  0

+   -0.4353   -5.0127   -2.2664 Cl  0  0  0

+   -4.9680    4.3667   -1.3852 N   0  0  0

+   -9.7291    1.1058    1.9429 C   0  0  0

+   -4.3659    5.4874   -0.6507 C   0  0  0

+   -9.8622    2.2431    0.9282 C   0  0  0

+   -4.7156    6.8023   -1.3504 C   0  0  0

+  -11.0325    3.1455    1.3242 C   0  0  0

+   -3.9767    8.1778   -0.4489 Cl  0  0  0

+   12.2823   -0.3299    0.9639 O   0  0  0

+   20.9169    0.2561    0.6489 Cl  0  0  0

+   29.5516    0.8420    0.3339 Cl  0  0  0

+   -6.3310   -0.4525    0.0000 H   0  0  0

+   -3.0396   -1.1714    0.0000 H   0  0  0

+   -4.0966    0.0165    0.0000 H   0  0  0

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+   -6.0602   -4.4728    0.0000 H   0  0  0

+   -2.5332   -5.3313    0.0000 H   0  0  0

+   -1.3445   -2.3709    0.0000 H   0  0  0

+   -5.9034    2.5639    0.0000 H   0  0  0

+   -5.9971    1.4160    0.0000 H   0  0  0

+   -7.8059   -3.3032    0.0000 H   0  0  0

+   -3.8863    2.5058    0.0000 H   0  0  0

+   -3.7926    3.6537    0.0000 H   0  0  0

+   -7.6155    0.0692    0.0000 H   0  0  0

+   -8.1886    1.0812    0.0000 H   0  0  0

+   -5.9161    4.4610    0.0000 H   0  0  0

+  -10.6724    1.2400    0.0000 H   0  0  0

+  -10.0994    0.2279    0.0000 H   0  0  0

+   -3.6790    4.8271    0.0000 H   0  0  0

+   -3.5451    5.9712    0.0000 H   0  0  0

+   -8.9189    2.1089    0.0000 H   0  0  0

+   -9.4920    3.1210    0.0000 H   0  0  0

+   -5.4025    7.4625    0.0000 H   0  0  0

+   -5.5364    6.3185    0.0000 H   0  0  0

+  -10.4507    3.9000    0.0000 H   0  0  0

+  -11.7870    3.7273    0.0000 H   0  0  0

+  -11.6143    2.3910    0.0000 H   0  0  0

+   11.3295   -0.3299    0.0000 H   0  0  0

+   13.2351   -0.3299    0.0000 H   0  0  0

+   21.8697    0.2561    0.0000 H   0  0  0

+   30.5044    0.8420    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  8 14  2  0

+  9 15  1  0

+ 11 16  2  0

+ 12 17  1  0

+ 13 18  2  0

+ 15 19  1  0

+ 17 20  1  0

+ 18 21  1  0

+ 19 22  1  0

+ 20 23  1  0

+ 22 24  1  0

+ 23 25  1  0

+ 24 26  1  0

+ 25 27  1  0

+ 26 28  1  0

+  7 10  2  0

+ 12 16  1  0

+ 14 18  1  0

+  4 32  1  0

+  8 33  1  0

+  9 34  1  0

+  9 35  1  0

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+ 27 56  1  0

+ 27 57  1  0

+ 29 58  1  0

+ 29 59  1  0

+ 30 60  1  0

+ 31 61  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+77094-11-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.2735   -0.6424   -0.0014 C   0  0  0

+   -1.1841   -0.5641   -0.0006 C   0  0  0

+    1.0073    0.5477   -0.0010 C   0  0  0

+    1.1544   -1.6612    0.0028 N   0  0  0

+   -1.8034    0.7092    0.0006 C   0  0  0

+   -1.9835   -1.7144   -0.0014 C   0  0  0

+    0.3522    1.7803    0.0006 C   0  0  0

+    2.3415    0.1750   -0.0020 N   0  0  0

+    2.3777   -1.1882   -0.0005 C   0  0  0

+   -1.0024    1.8670    0.0010 C   0  0  0

+   -3.1374    0.7959    0.0010 N   0  0  0

+   -3.3432   -1.5564   -0.0010 C   0  0  0

+    1.1693    3.0465    0.0010 C   0  0  0

+    3.4965    1.0761   -0.0020 C   0  0  0

+    3.5258   -1.9530    0.0022 N   0  0  0

+   -3.8912   -0.2777    0.0002 C   0  0  0

+   -1.5553   -2.6634    0.0000 H   0  0  0

+   -1.4561    2.8041    0.0000 H   0  0  0

+   -3.9656   -2.3910    0.0000 H   0  0  0

+    2.0441    2.4820    0.0000 H   0  0  0

+    1.7338    3.9213    0.0000 H   0  0  0

+    0.2945    3.6110    0.0000 H   0  0  0

+    4.1369    0.2552    0.0000 H   0  0  0

+    4.3174    1.7165    0.0000 H   0  0  0

+    2.8561    1.8970    0.0000 H   0  0  0

+    3.4592   -2.9920    0.0000 H   0  0  0

+    4.4589   -1.4912    0.0000 H   0  0  0

+   -4.9268   -0.1700    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

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+  7 13  1  0

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+  7 10  2  0

+  8  9  1  0

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+ 10 18  1  0

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+ 14 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1028-11-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.3043   -1.0222   -0.1279 C   0  0  0

+   -1.2884   -1.7690   -0.2288 S   0  0  0

+    1.1964   -1.4259    0.8476 C   0  0  0

+    0.6638   -0.0363   -1.0280 C   0  0  0

+   -2.3123   -0.8822    0.7239 N   0  0  0

+   -1.7277   -1.5626   -1.5643 O   0  0  0

+   -1.1636   -3.0322    0.4100 O   0  0  0

+    2.4461   -0.8399    0.9268 C   0  0  0

+    1.9131    0.5495   -0.9489 C   0  0  0

+   -2.5213    0.4651    0.4532 C   0  0  0

+    2.8033    0.1497    0.0305 C   0  0  0

+   -3.3827    1.2042    1.2573 C   0  0  0

+   -1.8946    1.0348   -0.5648 N   0  0  0

+    4.1413    0.7771    0.1153 N   0  3  0

+   -3.5815    2.5441    0.9765 C   0  0  0

+   -2.0650    2.3104   -0.8558 C   0  0  0

+    4.4561    1.6492   -0.6746 O   0  0  0

+    4.9274    0.4213    0.9749 O   0  5  0

+   -2.9098    3.1017   -0.1030 C   0  0  0

+    1.2022   -2.2856    0.0000 H   0  0  0

+    0.0295    0.5440    0.0000 H   0  0  0

+   -3.0645   -1.2985    0.0000 H   0  0  0

+    3.0813   -1.4192    0.0000 H   0  0  0

+    1.9061    1.4092    0.0000 H   0  0  0

+   -4.1353    0.7887    0.0000 H   0  0  0

+   -4.3845    2.8512    0.0000 H   0  0  0

+   -1.3006    2.7039    0.0000 H   0  0  0

+   -2.8841    3.9610    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  2  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

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+ 10 12  2  0

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+  9 11  1  0

+ 16 19  1  0

+  3 20  1  0

+  4 21  1  0

+  5 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 12 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 19 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2564-83-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+    0.0034   -0.6508   -0.4562 N   0  0  0

+   -1.2355   -0.0085   -0.0779 C   0  0  0

+    1.2341    0.0066   -0.0780 C   0  0  0

+    0.0114   -1.9899    0.1331 O   0  0  0

+   -1.2406    1.4901   -0.3896 C   0  0  0

+   -2.3758   -0.6485   -0.9030 C   0  0  0

+   -1.5731   -0.2227    1.3994 C   0  0  0

+    1.2265    1.5129   -0.3265 C   0  0  0

+    1.6027   -0.2666    1.3843 C   0  0  0

+    2.3705   -0.5895   -0.9439 C   0  0  0

+   -0.0279    2.1364    0.2900 C   0  0  0

+    0.0176   -3.0205    0.0000 H   0  0  0

+   -1.5722    2.4659    0.0000 H   0  0  0

+   -2.2571    1.3203    0.0000 H   0  0  0

+   -2.8802    0.2502    0.0000 H   0  0  0

+   -3.2745   -1.1529    0.0000 H   0  0  0

+   -1.8714   -1.5472    0.0000 H   0  0  0

+   -2.1253    0.6475    0.0000 H   0  0  0

+   -2.4433   -0.7749    0.0000 H   0  0  0

+   -1.0209   -1.0929    0.0000 H   0  0  0

+    2.2455    1.3585    0.0000 H   0  0  0

+    1.5368    2.4957    0.0000 H   0  0  0

+    0.9890   -1.0946    0.0000 H   0  0  0

+    2.4307   -0.8803    0.0000 H   0  0  0

+    2.2164    0.5614    0.0000 H   0  0  0

+    1.8918   -1.5022    0.0000 H   0  0  0

+    3.2832   -1.0682    0.0000 H   0  0  0

+    2.8492    0.3232    0.0000 H   0  0  0

+    0.6104    2.9456    0.0000 H   0  0  0

+   -0.6889    2.9271    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  5 11  1  0

+  8 11  1  0

+  4 12  1  0

+  5 13  1  0

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+  8 22  1  0

+  9 23  1  0

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+  9 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 11 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+25081-31-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+   -0.0573   -0.3936    0.1520 N   0  0  0

+   -1.0790    0.4263    0.8079 C   0  0  0

+    0.8703    0.2175   -0.8031 C   0  0  0

+    0.0290   -1.6526    0.4196 N   0  0  0

+   -2.3343    0.4265   -0.0259 C   0  0  0

+    2.0934    0.7079   -0.0720 C   0  0  0

+    0.8784   -2.3342   -0.1257 O   0  0  0

+   -3.4109    1.1166    0.3821 O   0  0  0

+   -2.3717   -0.1945   -1.0617 O   0  0  0

+    3.0852    1.3069   -0.7496 O   0  0  0

+    2.1812    0.5620    1.1242 O   0  0  0

+   -0.3300    0.9347    0.0000 H   0  0  0

+   -1.3448    1.2916    0.0000 H   0  0  0

+    0.9383    1.1202    0.0000 H   0  0  0

+    0.0901    0.6765    0.0000 H   0  0  0

+   -4.1730    1.6051    0.0000 H   0  0  0

+    3.8601    1.7749    0.0000 H   0  0  0

+  1  2  1  0

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+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  3 15  1  0

+  8 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3420-97-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -1.0193   -0.4418    0.0026 C   0  0  0

+   -0.2284   -1.5913    0.0010 C   0  0  0

+   -0.4281    0.8226    0.0027 C   0  0  0

+   -2.3688   -0.5536   -0.0016 O   0  0  0

+    1.1297   -1.4887   -0.0004 C   0  0  0

+    0.9280    0.9448    0.0013 C   0  0  0

+   -2.8934    0.7756    0.0014 C   0  0  0

+    1.7371   -0.2134   -0.0003 C   0  0  0

+   -4.4224    0.7205   -0.0032 C   0  0  0

+    3.0655   -0.1034   -0.0013 N   0  0  0

+    3.5853    0.9981   -0.0012 O   0  0  0

+   -0.6802   -2.5352    0.0000 H   0  0  0

+   -1.0290    1.6794    0.0000 H   0  0  0

+    1.7213   -2.3519    0.0000 H   0  0  0

+    1.3695    1.8936    0.0000 H   0  0  0

+   -1.8828    1.0473    0.0000 H   0  0  0

+   -3.0491    1.8104    0.0000 H   0  0  0

+   -4.4601    1.7663    0.0000 H   0  0  0

+   -5.4682    0.6828    0.0000 H   0  0  0

+   -4.3847   -0.3253    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

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+  6  8  1  0

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+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+118517-20-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 95101                          1 V2000

+    1.5933   -0.2108    0.5509 C   0  0  1

+    1.8158    0.8109   -0.4869 N   0  0  0

+    1.1575    1.2192    0.7620 C   0  0  1

+    0.5499   -1.2869    0.2525 C   0  0  1

+    2.8450   -0.7274    1.2730 C   0  0  0

+    3.1227    1.1952   -0.3855 N   0  0  0

+   -0.2946    1.5737    0.5924 C   0  0  0

+   -0.5883   -0.6586   -0.5589 C   0  0  2

+    1.2096   -2.4084   -0.5524 C   0  0  0

+   -0.0031   -1.8434    1.5661 C   0  0  0

+    3.4449   -1.8697    0.4463 C   0  0  2

+    4.1433    0.5997   -1.0286 C   0  0  0

+    3.5579    2.2226    0.3659 C   0  0  0

+   -1.2415    0.4294    0.2996 C   0  0  2

+   -1.5731   -1.7619   -0.9398 C   0  0  0

+    2.3969   -2.9631    0.2384 C   0  0  0

+    4.5902   -2.4238    1.1459 O   0  0  0

+    5.3968    1.2954   -0.6687 C   0  0  0

+    4.0503   -0.3508   -1.7788 O   0  0  0

+    5.0249    2.3266    0.2173 C   0  0  0

+    2.8620    2.9442    1.0514 O   0  0  0

+   -2.4547    0.9483   -0.4544 C   0  0  1

+   -2.8504   -1.2020   -1.5818 C   0  0  0

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+  -12.1147    0.7882    0.3215 C   0  0  0

+    1.5436    2.1394    0.0000 H   0  0  0

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+   -1.8524    1.7440    0.0000 H   0  0  0

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+ 43 95  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68041-18-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 44                          1 V2000

+   -2.4480    0.0831   -0.4130 C   0  0  0

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+ 26 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+61421-82-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+    0.8545    0.0017   -0.7730 C   0  0  0

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+ 23 37  1  0

+ 23 38  1  0

+ 23 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75605-59-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -2.3115    1.0417   -0.2479 C   0  0  0

+   -3.1274    0.0276    0.3112 C   0  0  0

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+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108529-37-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.3095    0.0541   -0.0030 C   0  0  0

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+    1.2269    1.6601   -0.0027 N   0  0  0

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+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+117-10-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.2733    0.3243    0.0463 C   0  0  0

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+   -3.6616   -1.0670   -0.2643 C   0  0  0

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+    2.4734   -1.7698   -0.1355 C   0  0  0

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+   -4.5613   -1.5818    0.0000 H   0  0  0

+    2.4809   -2.8064    0.0000 H   0  0  0

+    4.5686    0.8230    0.0000 H   0  0  0

+    2.4953    3.4117    0.0000 H   0  0  0

+    4.5606   -1.5823    0.0000 H   0  0  0

+  1  2  2  0

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+ 13 22  1  0

+ 15 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+23445-00-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 54                          1 V2000

+   -0.8700   -0.9941   -0.7578 C   0  0  0

+   -2.0523   -1.5209   -0.2141 C   0  0  0

+    0.2908   -1.7694   -0.8596 C   0  0  0

+   -0.8776    0.4156   -1.1985 C   0  0  0

+   -3.2063   -0.8473   -0.1626 O   0  0  0

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+   -2.0334    1.1933   -0.7006 C   0  0  0

+   -0.0109    0.8943   -1.9078 O   0  0  0

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+    2.1487   -0.6145   -0.3923 C   0  0  2

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+   -0.8590   -4.8458    0.6950 O   0  0  0

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+    3.5060   -0.1630   -0.9362 C   0  0  1

+   -3.1058    3.2950   -0.2367 C   0  0  0

+   -0.9569    3.2536   -1.2533 O   0  0  0

+   -4.1891    2.6083    0.2855 C   0  0  0

+   -5.2907    0.5804    0.8271 O   0  0  0

+   -0.4874   -4.7512    2.0715 C   0  0  0

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+    4.3058    0.4899    0.1969 C   0  0  2

+    4.2212   -1.2962   -1.4324 O   0  0  0

+    3.4525    1.5982    0.8241 C   0  0  2

+    1.2522    2.1028    1.8954 C   0  0  0

+    5.5068    1.0554   -0.3323 O   0  0  0

+    4.1176    2.1159    1.9781 O   0  0  0

+    0.0486    1.5262    2.4062 O   0  0  0

+   -2.8782   -3.3017    0.0000 H   0  0  0

+    1.1130   -3.5968    0.0000 H   0  0  0

+    2.6333   -1.4665    0.0000 H   0  0  0

+    3.0336    0.6958    0.0000 H   0  0  0

+   -3.1002    4.2751    0.0000 H   0  0  0

+   -0.1245    3.7711    0.0000 H   0  0  0

+   -5.0441    3.0876    0.0000 H   0  0  0

+   -6.1312    0.0761    0.0000 H   0  0  0

+   -0.2456   -5.7011    0.0000 H   0  0  0

+    0.4625   -4.5094    0.0000 H   0  0  0

+   -0.7292   -3.8013    0.0000 H   0  0  0

+    2.5866    0.1629    0.0000 H   0  0  0

+    4.8284   -0.3393    0.0000 H   0  0  0

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+    2.9530    2.4416    0.0000 H   0  0  0

+    2.0669    2.6477    0.0000 H   0  0  0

+    0.7668    2.9543    0.0000 H   0  0  0

+    6.3936    1.4729    0.0000 H   0  0  0

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+   -0.8354    1.1027    0.0000 H   0  0  0

+  1  2  2  0

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+ 28 47  1  0

+ 28 48  1  0

+ 29 49  1  0

+ 30 50  1  0

+ 31 51  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+25377-73-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 45                          1 V2000

+    4.1855    0.1540    0.6905 C   0  0  0

+    4.4661   -1.3623    0.6530 C   0  0  0

+    5.3594    0.7490   -0.0564 C   0  0  0

+    2.9119    0.4478   -0.0595 C   0  0  0

+    5.7685   -1.4615   -0.1111 C   0  0  0

+    6.1715   -0.2346   -0.4545 O   0  0  0

+    5.5345    1.9268   -0.2608 O   0  0  0

+    1.9163    1.0439    0.5485 C   0  0  0

+    6.3519   -2.4875   -0.3693 O   0  0  0

+    0.6427    1.3378   -0.2015 C   0  0  0

+   -0.5265    0.6235    0.4795 C   0  0  0

+   -1.8196    0.9219   -0.2820 C   0  0  0

+   -2.9888    0.2077    0.3990 C   0  0  0

+   -4.2819    0.5060   -0.3625 C   0  0  0

+   -5.4511   -0.2082    0.3185 C   0  0  0

+   -6.7442    0.0901   -0.4430 C   0  0  0

+   -7.9134   -0.6241    0.2380 C   0  0  0

+   -9.2065   -0.3258   -0.5235 C   0  0  0

+  -10.3757   -1.0400    0.1575 C   0  0  0

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+   -2.5429    1.6056    0.0000 H   0  0  0

+   -3.4589   -0.6696    0.0000 H   0  0  0

+   -2.2655   -0.4760    0.0000 H   0  0  0

+   -3.8118    1.3833    0.0000 H   0  0  0

+   -5.0052    1.1897    0.0000 H   0  0  0

+   -5.9212   -1.0855    0.0000 H   0  0  0

+   -4.7278   -0.8919    0.0000 H   0  0  0

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+   -7.4675    0.7738    0.0000 H   0  0  0

+   -8.3835   -1.5014    0.0000 H   0  0  0

+   -7.1901   -1.3078    0.0000 H   0  0  0

+   -8.7364    0.5515    0.0000 H   0  0  0

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+  -10.8945   -0.1906    0.0000 H   0  0  0

+  -11.2251   -1.5588    0.0000 H   0  0  0

+   -9.8569   -1.8894    0.0000 H   0  0  0

+  1  2  1  0

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+  5  6  1  0

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+ 18 41  1  0

+ 18 42  1  0

+ 19 43  1  0

+ 19 44  1  0

+ 19 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+98931-06-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 48                          1 V2000

+    0.9470    0.3711    0.3487 C   0  0  0

+   -0.0861    1.3135    0.3678 C   0  0  0

+    2.3175    0.6544    0.3390 C   0  0  0

+    0.7789   -1.0823    0.3259 C   0  0  0

+   -1.4770    0.7619    0.3931 C   0  0  2

+    0.3119    2.6119    0.3663 C   0  0  0

+    2.9404   -0.5570    0.3298 N   0  0  0

+    2.6928    1.9968    0.3400 C   0  0  0

+   -0.6196   -1.6497    0.3044 C   0  0  0

+    2.0051   -1.5811    0.3198 C   0  0  0

+   -1.5349   -0.5902   -0.3225 C   0  0  1

+   -2.4566    1.7285   -0.2717 C   0  0  0

+    1.6684    2.9339    0.3524 C   0  0  0

+    4.3926   -0.7507    0.3293 C   0  0  0

+   -2.9225   -1.0666   -0.3225 N   0  0  0

+   -3.8789    1.1752   -0.1461 C   0  0  2

+    4.8991   -0.8065   -1.1134 C   0  0  0

+   -3.9667   -0.1791   -0.8558 C   0  0  0

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+   -4.4579   -1.0973    0.0000 H   0  0  0

+   -4.1318    2.8921    0.0000 H   0  0  0

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+   -5.5980    1.4131    0.0000 H   0  0  0

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+  1  2  2  0

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+ 21 44  1  0

+ 21 45  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13177-28-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+    0.9457   -0.6440   -0.0096 C   0  0  0

+   -0.2813   -0.2359   -0.0070 C   0  0  0

+    1.8763    0.4835    0.0161 C   0  0  0

+    1.3917   -2.0320   -0.0290 C   0  0  0

+   -0.2582    1.2351    0.0214 C   0  0  0

+   -1.3179   -1.2854   -0.0315 C   0  0  0

+    0.9987    1.6637    0.0347 C   0  0  0

+    3.1556    0.2027    0.0168 C   0  0  0

+    0.4711   -2.9658   -0.0457 C   0  0  0

+    2.8488   -2.2467   -0.0272 C   0  0  0

+   -1.3551    2.2209    0.0362 C   0  0  0

+   -0.9500   -2.5540   -0.0545 C   0  0  0

+   -2.6312   -0.9522   -0.0300 N   0  3  0

+    1.2842    3.1065    0.0628 C   0  0  0

+    3.6382   -1.1877   -0.0074 C   0  0  0

+   -1.0953    3.5086    0.0620 C   0  0  0

+   -3.4004   -1.5106    0.7317 O   0  0  0

+   -3.0427   -0.0942   -0.7903 O   0  5  0

+    0.3004    3.9793    0.0751 C   0  0  0

+    3.8562    0.9912    0.0000 H   0  0  0

+    0.7374   -3.9864    0.0000 H   0  0  0

+    3.2517   -3.2215    0.0000 H   0  0  0

+   -2.3564    1.8893    0.0000 H   0  0  0

+   -1.6958   -3.2999    0.0000 H   0  0  0

+    2.2838    3.4432    0.0000 H   0  0  0

+    4.6806   -1.3487    0.0000 H   0  0  0

+   -1.8867    4.2059    0.0000 H   0  0  0

+    0.5102    5.0130    0.0000 H   0  0  0

+  1  2  2  0

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+ 12 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 19 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102408-25-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.5107   -0.0726   -0.0023 C   0  0  0

+   -0.8774   -0.3084   -0.0012 C   0  0  0

+    0.9870    1.2396   -0.0011 C   0  0  0

+    1.6223   -0.8909    0.0010 N   0  0  0

+   -1.7716    0.7904    0.0012 C   0  0  0

+   -1.3998   -1.6125   -0.0029 C   0  0  0

+    0.0811    2.3171    0.0013 C   0  0  0

+    2.3445    1.1723   -0.0022 N   0  0  0

+    2.7210   -0.0822   -0.0020 C   0  0  0

+    1.6223   -2.3559    0.0066 C   0  0  0

+   -1.2573    2.1025    0.0029 C   0  0  0

+   -3.0899    0.5726    0.0015 N   0  0  0

+   -2.7586   -1.7651   -0.0021 C   0  0  0

+    4.0303   -0.5195   -0.0002 N   0  0  0

+   -3.5820   -0.6432   -0.0005 C   0  0  0

+   -0.7726   -2.4362    0.0000 H   0  0  0

+    0.4423    3.2874    0.0000 H   0  0  0

+    0.5870   -2.3559    0.0000 H   0  0  0

+    1.6223   -3.3912    0.0000 H   0  0  0

+    2.6576   -2.3559    0.0000 H   0  0  0

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+   -3.1740   -2.7134    0.0000 H   0  0  0

+    4.2373   -1.5339    0.0000 H   0  0  0

+    4.8053    0.1669    0.0000 H   0  0  0

+   -4.6093   -0.7715    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5598-15-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+   -2.0321    0.0918    0.3358 P   0  0  0

+   -1.1379   -1.2388    0.1875 O   0  0  0

+   -1.7687    1.0586   -0.9244 O   0  0  0

+   -3.5899   -0.3114    0.3866 O   0  0  0

+   -1.6640    0.7969    1.5839 O   0  0  0

+    0.1583   -0.8382    0.1502 C   0  0  0

+   -1.9853    0.2742   -2.0991 C   0  0  0

+   -4.3142    0.8781    0.7070 C   0  0  0

+    1.1674   -1.7850    0.0251 C   0  0  0

+    0.4480    0.4500    0.2278 N   0  0  0

+   -1.7501    1.1382   -3.3397 C   0  0  0

+   -5.8099    0.5627    0.7712 C   0  0  0

+    2.4867   -1.3638   -0.0122 C   0  0  0

+    0.7802   -3.4739   -0.0823 Cl  0  0  0

+    1.6948    0.8831    0.1949 C   0  0  0

+    2.7502   -0.0039    0.0773 C   0  0  0

+    2.0139    2.5862    0.3002 Cl  0  0  0

+    4.3852    0.5780    0.0362 Cl  0  0  0

+   -2.9895    0.0107    0.0000 H   0  0  0

+   -1.2559   -0.4646    0.0000 H   0  0  0

+   -3.3722    1.3146    0.0000 H   0  0  0

+   -4.6416    1.8633    0.0000 H   0  0  0

+   -0.7483    0.8655    0.0000 H   0  0  0

+   -1.4774    2.1400    0.0000 H   0  0  0

+   -2.7519    1.4109    0.0000 H   0  0  0

+   -6.0241    1.5786    0.0000 H   0  0  0

+   -6.8258    0.3485    0.0000 H   0  0  0

+   -5.5957   -0.4532    0.0000 H   0  0  0

+    3.2627   -2.0535    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  2  0

+  6 10  1  0

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+ 11 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+57-57-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  9                          1 V2000

+    0.5080   -0.0387    0.0404 C   0  0  0

+   -0.5778   -1.0861    0.1899 C   0  0  0

+   -0.4864    0.8712    0.1745 O   0  0  0

+    1.7056   -0.0229   -0.1190 O   0  0  0

+   -1.5545   -0.0054   -0.3041 C   0  0  0

+   -1.3391   -1.7893    0.0000 H   0  0  0

+    0.1336   -1.8397    0.0000 H   0  0  0

+   -2.2246    0.7851    0.0000 H   0  0  0

+   -2.3343   -0.6880    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  5  1  0

+  2  6  1  0

+  2  7  1  0

+  5  8  1  0

+  5  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+50-21-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.7478    0.2953   -0.3962 C   0  0  0

+   -0.6650   -0.1054   -0.0582 C   0  0  0

+    1.1662    1.4773    0.4805 C   0  0  0

+    1.6253   -0.8074   -0.1595 O   0  0  0

+   -1.6661    0.7769   -0.2041 O   0  0  0

+   -0.8968   -1.2209    0.3440 O   0  0  0

+    0.0631    1.0252    0.0000 H   0  0  0

+    2.1096    1.1433    0.0000 H   0  0  0

+    1.5002    2.4207    0.0000 H   0  0  0

+    0.2228    1.8113    0.0000 H   0  0  0

+    2.2485   -1.5905    0.0000 H   0  0  0

+   -2.4169    1.4386    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  1  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+76547-98-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 60 61                          1 V2000

+   -1.5238   -2.2191   -1.0219 N   0  0  0

+   -2.4999   -2.4472    0.0537 C   0  0  1

+   -0.8638   -1.0669   -1.2523 C   0  0  0

+   -1.3820   -3.4615   -1.8028 C   0  0  0

+   -3.0099   -3.8966   -0.0902 C   0  0  0

+   -1.8224   -2.2834    1.3898 C   0  0  0

+   -1.2240    0.1754   -0.4790 C   0  0  1

+    0.0201   -1.0298   -2.0819 O   0  0  0

+   -2.7087   -4.2276   -1.5736 C   0  0  0

+   -2.5240   -2.4464    2.5225 O   0  0  0

+   -0.6477   -2.0054    1.4415 O   0  0  0

+   -0.0274    1.0104   -0.3088 N   0  0  0

+   -2.2898    0.9618   -1.2450 C   0  0  0

+    0.6091    0.5853    0.9450 C   0  0  1

+   -2.6555    2.2231   -0.4599 C   0  0  0

+    2.1206    0.8018    0.8486 C   0  0  0

+    0.0574    1.3969    2.0887 C   0  0  0

+   -3.7213    3.0094   -1.2259 C   0  0  0

+    2.6807   -0.0220   -0.3126 C   0  0  0

+   -0.0141    0.8623    3.3179 O   0  0  0

+   -0.3206    2.5287    1.8993 O   0  0  0

+   -4.0870    4.2707   -0.4408 C   0  0  0

+    4.1695    0.1912   -0.4076 C   0  0  0

+   -5.1103    5.0257   -1.1762 N   0  0  0

+    5.0320   -0.6339    0.2902 C   0  0  0

+    4.6730    1.2081   -1.1968 C   0  0  0

+    6.3974   -0.4383    0.2031 C   0  0  0

+    6.0389    1.4037   -1.2840 C   0  0  0

+    6.9009    0.5825   -0.5818 C   0  0  0

+   -3.1178   -1.7634    0.0000 H   0  0  0

+   -1.0342   -4.3149    0.0000 H   0  0  0

+   -0.4891   -3.2332    0.0000 H   0  0  0

+   -3.8173   -3.4523    0.0000 H   0  0  0

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+    2.9523    1.1989    0.0000 H   0  0  0

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+   -4.6426    3.0313    0.0000 H   0  0  0

+   -4.0197    2.1374    0.0000 H   0  0  0

+    1.8490   -0.4191    0.0000 H   0  0  0

+    2.9476   -0.9041    0.0000 H   0  0  0

+   -0.1363   -0.0512    0.0000 H   0  0  0

+   -3.1657    4.2488    0.0000 H   0  0  0

+   -3.7886    5.1427    0.0000 H   0  0  0

+   -5.0072    5.9415    0.0000 H   0  0  0

+   -5.9550    4.6570    0.0000 H   0  0  0

+    4.7504   -1.5114    0.0000 H   0  0  0

+    4.1325    1.9546    0.0000 H   0  0  0

+    6.9384   -1.1844    0.0000 H   0  0  0

+    6.3196    2.2815    0.0000 H   0  0  0

+    7.8083    0.7436    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 25 27  2  0

+ 26 28  1  0

+ 27 29  1  0

+  5  9  1  0

+ 28 29  2  0

+  2 30  1  0

+  4 31  1  0

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+  5 33  1  0

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+  7 35  1  0

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+ 10 38  1  0

+ 12 39  1  0

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+ 25 56  1  0

+ 26 57  1  0

+ 27 58  1  0

+ 28 59  1  0

+ 29 60  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+81-11-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 39                          1 V2000

+    3.0830   -0.0557   -0.0050 C   0  0  0

+    1.7997   -0.6100   -0.0023 C   0  0  0

+    3.2880    1.6943   -0.0088 S   0  0  0

+    4.1872   -0.8795    0.0010 C   0  0  0

+    0.6163    0.2673   -0.0030 C   0  0  0

+    1.6423   -1.9994    0.0006 C   0  0  0

+    4.7757    1.9785    0.1420 O   0  0  0

+    2.9445    2.1205   -1.3201 O   0  0  0

+    2.6832    2.1565    1.1912 O   0  0  0

+    4.0265   -2.2608    0.0097 C   0  0  0

+   -0.6161   -0.2672   -0.0004 C   0  0  0

+    2.7511   -2.8163    0.0008 C   0  0  0

+    5.1474   -3.0918    0.0153 N   0  0  0

+   -1.7995    0.6102   -0.0010 C   0  0  0

+   -3.0832    0.0557    0.0017 C   0  0  0

+   -1.6421    1.9992    0.0014 C   0  0  0

+   -3.2882   -1.6943    0.0066 S   0  0  0

+   -4.1871    0.8793    0.0010 C   0  0  0

+   -2.7513    2.8163    0.0007 C   0  0  0

+   -4.7749   -1.9787   -0.1521 O   0  0  0

+   -2.6766   -2.1581   -1.1893 O   0  0  0

+   -2.9520   -2.1188    1.3204 O   0  0  0

+   -4.0263    2.2610   -0.0024 C   0  0  0

+   -5.1472    3.0920   -0.0036 N   0  0  0

+    5.1453   -0.4665    0.0000 H   0  0  0

+    0.7354    1.3038    0.0000 H   0  0  0

+    0.6861   -2.4167    0.0000 H   0  0  0

+    5.8005    2.1743    0.0000 H   0  0  0

+   -0.7352   -1.3037    0.0000 H   0  0  0

+    2.6344   -3.8531    0.0000 H   0  0  0

+    5.0283   -4.1283    0.0000 H   0  0  0

+    6.1046   -2.6766    0.0000 H   0  0  0

+   -0.6859    2.4165    0.0000 H   0  0  0

+   -5.1452    0.4663    0.0000 H   0  0  0

+   -2.6346    3.8531    0.0000 H   0  0  0

+   -5.7997   -2.1747    0.0000 H   0  0  0

+   -5.0281    4.1285    0.0000 H   0  0  0

+   -6.1044    2.6768    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

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+ 10 12  1  0

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+  7 28  1  0

+ 11 29  1  0

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+ 13 31  1  0

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+ 16 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 24 37  1  0

+ 24 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+102-77-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.4104   -0.6601    0.0644 C   0  0  0

+   -1.5416   -1.2766   -0.1964 N   0  0  0

+   -0.9547    1.0087    0.4005 S   0  0  0

+    1.2255   -1.3143    0.0850 S   0  0  0

+   -2.7349   -0.6438   -0.1702 C   0  0  0

+   -2.6925    0.7305    0.1569 C   0  0  0

+    2.5793   -0.2733    0.4671 N   0  0  0

+   -4.0155   -1.1851   -0.4282 C   0  0  0

+   -3.8192    1.5107    0.2250 C   0  0  0

+    2.5897    0.7934   -0.5427 C   0  0  0

+    3.7962   -1.0678    0.2532 C   0  0  0

+   -5.1355   -0.3982   -0.3579 C   0  0  0

+   -5.0561    0.9483   -0.0336 C   0  0  0

+    3.8492    1.6444   -0.3745 C   0  0  0

+    5.0254   -0.1702    0.4015 C   0  0  0

+    5.0071    0.8421   -0.6047 O   0  0  0

+   -4.1255   -2.2162    0.0000 H   0  0  0

+   -3.7266    2.5435    0.0000 H   0  0  0

+    2.1927    1.7514    0.0000 H   0  0  0

+    1.5717    0.5960    0.0000 H   0  0  0

+    3.1290   -1.8616    0.0000 H   0  0  0

+    4.5040   -1.8256    0.0000 H   0  0  0

+   -6.0694   -0.8490    0.0000 H   0  0  0

+   -5.9111    1.5351    0.0000 H   0  0  0

+    4.5403    2.4175    0.0000 H   0  0  0

+    3.1672    2.4255    0.0000 H   0  0  0

+    5.4544   -1.1143    0.0000 H   0  0  0

+    6.0369    0.0584    0.0000 H   0  0  0

+  1  2  2  0

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+  1  4  1  0

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+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1929-73-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 38                          1 V2000

+   -2.2426   -0.2854   -0.0197 C   0  0  0

+   -3.5530   -0.6382    0.2743 C   0  0  0

+   -1.9410    1.0212   -0.3723 C   0  0  0

+   -1.2559   -1.2184    0.0436 O   0  0  0

+   -4.5534    0.3136    0.2148 C   0  0  0

+   -3.9342   -2.2730    0.7167 Cl  0  0  0

+   -2.9443    1.9697   -0.4305 C   0  0  0

+   -0.0390   -0.5572   -0.3086 C   0  0  0

+   -4.2494    1.6169   -0.1374 C   0  0  0

+    1.1006   -1.5420   -0.2577 C   0  0  0

+   -5.5076    2.8107   -0.2115 Cl  0  0  0

+    2.3473   -1.1415   -0.5527 O   0  0  0

+    0.8921   -2.6920    0.0488 O   0  0  0

+    3.4454   -2.0903   -0.5036 C   0  0  0

+    4.7483   -1.3824   -0.8807 C   0  0  0

+    4.9963   -0.3186    0.0407 O   0  0  0

+    6.2196    0.3002   -0.3624 C   0  0  0

+    6.5449    1.4541    0.5881 C   0  0  0

+    7.8547    2.1166    0.1565 C   0  0  0

+    8.1800    3.2705    1.1071 C   0  0  0

+   -0.9614    1.3171    0.0000 H   0  0  0

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+    2.6884   -2.7788    0.0000 H   0  0  0

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+    5.0069   -2.3725    0.0000 H   0  0  0

+    5.7715   -1.3689    0.0000 H   0  0  0

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+  1  2  1  0

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+  7  9  2  0

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+ 18 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 20 37  1  0

+ 20 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+87679-37-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 65 67                          1 V2000

+    2.5399   -0.5191    0.7488 N   0  0  0

+    3.3084   -1.6937    0.3698 C   0  0  2

+    3.3230    0.6677    0.3303 C   0  0  1

+    1.3388   -0.5110    1.3603 C   0  0  0

+    4.0831   -1.2449   -0.8992 C   0  0  1

+    2.5403   -2.9486    0.0124 C   0  0  0

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+    2.4867    1.5452   -0.5651 C   0  0  0

+    0.5986    0.7879    1.5501 C   0  0  1

+    0.8537   -1.5491    1.7578 O   0  0  0

+    5.1863   -2.2661   -1.1178 C   0  0  0

+    3.5729   -4.0418   -0.3096 C   0  0  0

+    2.6228    2.8796   -0.5141 O   0  0  0

+    1.6936    1.0475   -1.3288 O   0  0  0

+   -0.8479    0.5318    1.5496 N   0  0  0

+    1.0049    1.4161    2.8847 C   0  0  0

+    4.5087   -3.6090   -1.4343 C   0  0  0

+   -1.3632    1.0234    0.2648 C   0  0  1

+   -2.7676    0.4633    0.0307 C   0  0  0

+   -1.4206    2.5291    0.2897 C   0  0  0

+   -2.7093   -1.0654    0.0055 C   0  0  0

+   -1.1557    3.2293   -0.8244 O   0  0  0

+   -1.7051    3.1060    1.3125 O   0  0  0

+   -4.0926   -1.6171   -0.2251 C   0  0  0

+   -1.2110    4.6801   -0.8004 C   0  0  0

+   -4.5407   -1.8435   -1.5133 C   0  0  0

+   -4.9113   -1.9020    0.8514 C   0  0  0

+   -0.8699    5.2264   -2.1883 C   0  0  0

+   -5.8093   -2.3494   -1.7248 C   0  0  0

+   -6.1804   -2.4081    0.6398 C   0  0  0

+   -6.6304   -2.6291   -0.6482 C   0  0  0

+    4.0126   -2.4152    0.0000 H   0  0  0

+    3.8962    1.4971    0.0000 H   0  0  0

+    3.3046   -0.6042    0.0000 H   0  0  0

+    1.7301   -2.3486    0.0000 H   0  0  0

+    1.8712   -3.7028    0.0000 H   0  0  0

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+    0.0411    1.6279    0.0000 H   0  0  0

+    6.0402   -2.8020    0.0000 H   0  0  0

+    5.7994   -1.4657    0.0000 H   0  0  0

+    2.7697   -4.6511    0.0000 H   0  0  0

+    4.0922   -4.9060    0.0000 H   0  0  0

+    2.7251    3.8826    0.0000 H   0  0  0

+   -1.1394   -0.4333    0.0000 H   0  0  0

+    1.8515    0.8686    0.0000 H   0  0  0

+    1.5524    2.2627    0.0000 H   0  0  0

+    0.1583    1.9636    0.0000 H   0  0  0

+    4.6424   -4.6083    0.0000 H   0  0  0

+    5.5028   -3.7767    0.0000 H   0  0  0

+   -0.4441    1.4377    0.0000 H   0  0  0

+   -3.0323    1.4361    0.0000 H   0  0  0

+   -3.7642    0.3107    0.0000 H   0  0  0

+   -2.4446   -2.0382    0.0000 H   0  0  0

+   -1.7127   -0.9128    0.0000 H   0  0  0

+   -1.8510    5.4591    0.0000 H   0  0  0

+   -2.1535    4.3222    0.0000 H   0  0  0

+   -4.1262   -2.7626    0.0000 H   0  0  0

+   -5.2638   -0.9574    0.0000 H   0  0  0

+   -0.0147    4.6924    0.0000 H   0  0  0

+   -0.3359    6.0816    0.0000 H   0  0  0

+   -1.7251    5.7604    0.0000 H   0  0  0

+   -5.4599   -3.2951    0.0000 H   0  0  0

+   -6.5896   -1.4867    0.0000 H   0  0  0

+   -7.5620   -3.0147    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

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+  4 10  2  0

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+ 20 22  1  0

+ 20 23  2  0

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+ 22 25  1  0

+ 24 26  1  0

+ 24 27  2  0

+ 25 28  1  0

+ 26 29  2  0

+ 27 30  1  0

+ 29 31  1  0

+  5  7  1  0

+ 12 17  1  0

+ 30 31  2  0

+  2 32  1  0

+  3 33  1  0

+  5 34  1  0

+  6 35  1  0

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+  7 37  1  0

+  7 38  1  0

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+ 11 40  1  0

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+ 25 56  1  0

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+ 28 60  1  0

+ 28 61  1  0

+ 28 62  1  0

+ 29 63  1  0

+ 30 64  1  0

+ 31 65  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+90-02-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.4637    0.0794    0.0021 C   0  0  0

+    0.5062   -0.9364    0.0004 C   0  0  0

+   -0.0597    1.4200    0.0020 C   0  0  0

+   -1.8912   -0.2622   -0.0021 C   0  0  0

+    1.8519   -0.6004   -0.0014 C   0  0  0

+    0.1290   -2.2388    0.0009 O   0  0  0

+    1.2811    1.7324    0.0002 C   0  0  0

+   -2.7255    0.6183   -0.0007 O   0  0  0

+    2.2345    0.7260   -0.0014 C   0  0  0

+   -0.7711    2.1783    0.0000 H   0  0  0

+   -2.1872   -1.2589    0.0000 H   0  0  0

+    2.5737   -1.3488    0.0000 H   0  0  0

+   -0.1602   -3.2375    0.0000 H   0  0  0

+    1.5802    2.7282    0.0000 H   0  0  0

+    3.2447    0.9719    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  7  9  1  0

+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2642-98-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+    0.2431    0.7822    0.0020 C   0  0  0

+   -0.5103   -0.4072    0.0011 C   0  0  0

+    1.7056    0.6989    0.0014 C   0  0  0

+   -0.4057    2.0298   -0.0022 C   0  0  0

+   -1.9725   -0.3072    0.0012 C   0  0  0

+    0.1234   -1.6600   -0.0004 C   0  0  0

+    2.3176   -0.5752    0.0001 C   0  0  0

+    2.5022    1.8472    0.0016 C   0  0  0

+   -1.7549    2.1269   -0.0077 C   0  0  0

+   -2.5692    0.9748    0.0024 C   0  0  0

+   -2.7810   -1.4471   -0.0004 C   0  0  0

+    1.4801   -1.7718   -0.0009 C   0  0  0

+    3.7150   -0.6661   -0.0002 C   0  0  0

+    3.8621    1.7257    0.0005 C   0  0  0

+   -3.9690    1.0781    0.0024 C   0  0  0

+   -4.1392   -1.3121   -0.0008 C   0  0  0

+    2.0719   -3.0324   -0.0019 N   0  0  0

+    4.4657    0.4733    0.0007 C   0  0  0

+   -4.7299   -0.0528    0.0012 C   0  0  0

+    0.1707    2.9065    0.0000 H   0  0  0

+   -0.4624   -2.5305    0.0000 H   0  0  0

+    2.0576    2.7976    0.0000 H   0  0  0

+   -2.2035    3.0754    0.0000 H   0  0  0

+   -2.3461   -2.4019    0.0000 H   0  0  0

+    4.1823   -1.6055    0.0000 H   0  0  0

+    4.4592    2.5884    0.0000 H   0  0  0

+   -4.4277    2.0217    0.0000 H   0  0  0

+   -4.7451   -2.1687    0.0000 H   0  0  0

+    1.4723   -3.8934    0.0000 H   0  0  0

+    3.1174   -3.1211    0.0000 H   0  0  0

+    5.5126    0.4033    0.0000 H   0  0  0

+   -5.7760    0.0277    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  2  0

+  8 14  1  0

+ 10 15  1  0

+ 11 16  2  0

+ 12 17  1  0

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+ 15 19  2  0

+  7 12  1  0

+  9 10  2  0

+ 14 18  2  0

+ 16 19  1  0

+  4 20  1  0

+  6 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 13 25  1  0

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+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+16110-09-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+   -1.3756   -0.0260    0.0032 C   0  0  0

+   -0.7074   -1.2428    0.0021 C   0  0  0

+   -0.6417    1.1458    0.0026 C   0  0  0

+   -3.1109    0.0237   -0.0020 Cl  0  0  0

+    0.6781   -1.2344    0.0005 C   0  0  0

+    0.6770    1.1159    0.0011 N   0  0  0

+    1.3451   -0.0218    0.0001 C   0  0  0

+    3.0810    0.0025   -0.0013 Cl  0  0  0

+   -1.2336   -2.1382    0.0000 H   0  0  0

+   -1.1344    2.0600    0.0000 H   0  0  0

+    1.2094   -2.1268    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  7  8  1  0

+  6  7  2  0

+  2  9  1  0

+  3 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+709-98-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -0.8715    0.8052   -0.4450 C   0  0  0

+   -0.2159   -0.4183   -0.4671 C   0  0  0

+   -0.1617    1.9660   -0.1661 C   0  0  0

+   -2.2446    0.8695   -0.7091 N   0  0  0

+    1.1414   -0.4782   -0.2116 C   0  0  0

+    1.1940    1.9012    0.0885 C   0  0  0

+   -3.1046    0.1199    0.0085 C   0  0  0

+    1.8462    0.6810    0.0662 C   0  0  0

+    1.9625   -2.0075   -0.2383 Cl  0  0  0

+   -4.5661    0.0910   -0.3581 C   0  0  0

+   -2.7024   -0.5313    0.9493 O   0  0  0

+    3.5505    0.6031    0.3873 Cl  0  0  0

+   -5.3159   -0.8292    0.6072 C   0  0  0

+   -0.7592   -1.2821    0.0000 H   0  0  0

+   -0.6394    2.8678    0.0000 H   0  0  0

+   -2.5802    1.8332    0.0000 H   0  0  0

+    1.7394    2.7637    0.0000 H   0  0  0

+   -4.3487    1.0880    0.0000 H   0  0  0

+   -5.4853    0.5341    0.0000 H   0  0  0

+   -6.1070   -0.1846    0.0000 H   0  0  0

+   -5.9605   -1.6203    0.0000 H   0  0  0

+   -4.5248   -1.4738    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  7 10  1  0

+  7 11  2  0

+  8 12  1  0

+ 10 13  1  0

+  6  8  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1152-48-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+   -1.0814   -0.8151   -0.0048 C   0  0  0

+   -2.1951   -1.6568   -0.0050 C   0  0  0

+   -1.2607    0.5697   -0.0021 C   0  0  0

+    0.2824   -1.3875   -0.0013 C   0  0  0

+   -3.4644   -1.1163   -0.0025 C   0  0  0

+   -2.5351    1.0969    0.0003 C   0  0  0

+    1.4466   -0.5029   -0.0011 C   0  0  0

+    0.4356   -2.5951    0.0015 O   0  0  0

+   -3.6349    0.2567    0.0001 C   0  0  0

+    2.6921   -1.0258    0.0021 C   0  0  0

+   -4.9998    0.8296    0.0022 N   0  3  0

+    3.8633   -0.1358    0.0023 C   0  0  0

+   -5.1530    2.0379    0.0046 O   0  0  0

+   -5.9696    0.0927    0.0017 O   0  5  0

+    5.1548   -0.6732    0.0057 C   0  0  0

+    3.6915    1.2528   -0.0067 C   0  0  0

+    6.2475    0.1678    0.0053 C   0  0  0

+    4.7942    2.0800   -0.0070 C   0  0  0

+    6.0691    1.5402    0.0017 C   0  0  0

+   -2.0685   -2.6870    0.0000 H   0  0  0

+   -0.4367    1.2009    0.0000 H   0  0  0

+   -4.2933   -1.7411    0.0000 H   0  0  0

+   -2.6697    2.1261    0.0000 H   0  0  0

+    1.3160    0.5268    0.0000 H   0  0  0

+    2.8227   -2.0555    0.0000 H   0  0  0

+    5.2902   -1.7023    0.0000 H   0  0  0

+    2.7363    1.6590    0.0000 H   0  0  0

+    7.2064   -0.2295    0.0000 H   0  0  0

+    4.6684    3.1103    0.0000 H   0  0  0

+    6.8956    2.1682    0.0000 H   0  0  0

+  1  2  2  0

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+  1  4  1  0

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+  6  9  1  0

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+ 10 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+86674-51-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 30                          1 V2000

+    0.0824   -0.2851   -0.0018 C   0  0  0

+   -1.3183    0.1688   -0.0012 C   0  0  0

+    1.0613    0.5883   -0.0005 C   0  0  0

+    0.3513   -1.7344    0.0024 C   0  0  0

+   -1.5988    1.4504    0.0006 C   0  0  0

+   -2.3862   -0.8472   -0.0021 C   0  0  0

+    2.4549    0.1119   -0.0010 C   0  0  0

+    0.7515    2.0281    0.0009 C   0  0  0

+   -0.7771   -2.6773    0.0063 C   0  0  0

+    1.5968   -2.1568    0.0020 C   0  0  0

+   -0.5034    2.4348    0.0022 C   0  0  0

+   -3.0069    1.8819    0.0013 C   0  0  0

+   -2.0253   -2.2728   -0.0042 C   0  0  0

+   -3.6427   -0.4588   -0.0015 C   0  0  0

+    2.7025   -1.1821   -0.0027 C   0  0  0

+    3.4778    1.0005   -0.0001 N   0  0  0

+   -3.9664    0.9792    0.0001 C   0  0  0

+    4.6293    0.6036   -0.0005 O   0  0  0

+    1.5699    2.7674    0.0000 H   0  0  0

+   -0.5674   -3.7600    0.0000 H   0  0  0

+    1.8135   -3.2382    0.0000 H   0  0  0

+   -0.7326    3.5136    0.0000 H   0  0  0

+   -3.2570    2.9560    0.0000 H   0  0  0

+   -2.8302   -3.0267    0.0000 H   0  0  0

+   -4.4525   -1.2075    0.0000 H   0  0  0

+    3.7460   -1.5391    0.0000 H   0  0  0

+   -5.0209    1.3022    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

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+ 12 17  2  0

+ 16 18  2  0

+  8 11  2  0

+  9 13  2  0

+ 10 15  1  0

+ 14 17  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 17 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+448-97-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.7303   -0.1295    0.1438 C   0  0  0

+   -0.7303    0.1294    0.1438 C   0  0  0

+    1.6158    0.8667   -0.2664 C   0  0  0

+    1.2196   -1.3664    0.5591 C   0  0  0

+   -1.6159   -0.8668   -0.2663 C   0  0  0

+   -1.2196    1.3664    0.5592 C   0  0  0

+    2.9743    0.6234   -0.2651 C   0  0  0

+    2.5782   -1.6058    0.5590 C   0  0  0

+   -2.9743   -0.6235   -0.2648 C   0  0  0

+   -2.5782    1.6057    0.5592 C   0  0  0

+    3.4595   -0.6151    0.1459 C   0  0  0

+    3.8334    1.5874   -0.6622 F   0  0  0

+   -3.4594    0.6152    0.1457 C   0  0  0

+   -3.8335   -1.5874   -0.6623 F   0  0  0

+    4.8356   -0.8602    0.1468 N   0  0  0

+   -4.8356    0.8603    0.1467 N   0  0  0

+    1.2886    1.8113    0.0000 H   0  0  0

+    0.5877   -2.1410    0.0000 H   0  0  0

+   -1.2887   -1.8114    0.0000 H   0  0  0

+   -0.5877    2.1410    0.0000 H   0  0  0

+    2.9065   -2.5500    0.0000 H   0  0  0

+   -2.9066    2.5499    0.0000 H   0  0  0

+    5.1759   -1.8002    0.0000 H   0  0  0

+    5.4795   -0.0955    0.0000 H   0  0  0

+   -5.1759    1.8002    0.0000 H   0  0  0

+   -5.4795    0.0956    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  7 12  1  0

+  9 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 13 16  1  0

+  8 11  2  0

+ 10 13  2  0

+  3 17  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111-94-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.0000   -0.7679    0.0000 N   0  0  0

+   -1.1786    0.1090    0.0000 C   0  0  0

+    1.1786    0.1090    0.0000 C   0  0  0

+   -2.4488   -0.7440    0.0000 C   0  0  0

+    2.4488   -0.7440    0.0000 C   0  0  0

+   -3.6298    0.1347    0.0000 C   0  0  0

+    3.6298    0.1347    0.0000 C   0  0  0

+   -4.5412    0.8128    0.0000 N   0  0  0

+    4.5412    0.8128    0.0000 N   0  0  0

+    0.0000   -1.8708    0.0000 H   0  0  0

+   -0.4245    0.9138    0.0000 H   0  0  0

+   -1.8930    0.9492    0.0000 H   0  0  0

+    1.8930    0.9492    0.0000 H   0  0  0

+    0.4245    0.9138    0.0000 H   0  0  0

+   -3.2029   -1.5488    0.0000 H   0  0  0

+   -1.7344   -1.5842    0.0000 H   0  0  0

+    1.7344   -1.5842    0.0000 H   0  0  0

+    3.2029   -1.5488    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  1  0

+  6  4  1  0

+  7  5  1  0

+  8  6  3  0

+  9  7  3  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  3 13  1  0

+  3 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  5 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+66931-57-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    1.7417   -0.2733   -0.0146 C   0  0  0

+    0.4649    0.3110   -0.0713 C   0  0  0

+    2.8856    0.5612    0.0448 C   0  0  0

+    1.9062   -1.6690   -0.0097 C   0  0  0

+    0.3439    1.6666   -0.0685 C   0  0  0

+   -0.7640   -0.5589   -0.1355 C   0  0  0

+    2.7210    1.9569    0.0454 C   0  0  0

+    4.1625   -0.0230    0.1025 C   0  0  0

+    3.1583   -2.1993    0.0465 C   0  0  0

+    1.4689    2.4873   -0.0100 C   0  0  0

+   -1.9296    0.2663   -0.1853 O   0  0  0

+    4.2835   -1.3786    0.1006 C   0  0  0

+   -3.0552   -0.6121   -0.2447 C   0  0  0

+   -4.3430    0.2122   -0.3003 C   0  0  0

+   -5.5482   -0.7282   -0.3638 C   0  0  0

+   -5.1459   -0.0807    0.8449 O   0  0  0

+    1.0639   -2.3011    0.0000 H   0  0  0

+   -0.6152    2.1016    0.0000 H   0  0  0

+   -1.4655   -1.3444    0.0000 H   0  0  0

+   -0.0626   -1.3444    0.0000 H   0  0  0

+    3.5633    2.5890    0.0000 H   0  0  0

+    5.0224    0.5849    0.0000 H   0  0  0

+    3.2789   -3.2455    0.0000 H   0  0  0

+    1.3483    3.5335    0.0000 H   0  0  0

+    5.2426   -1.8136    0.0000 H   0  0  0

+   -3.7193   -1.4295    0.0000 H   0  0  0

+   -2.3179   -1.3640    0.0000 H   0  0  0

+   -4.2276    1.2590    0.0000 H   0  0  0

+   -6.5895   -0.5711    0.0000 H   0  0  0

+   -5.2811   -1.7469    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  1  0

+  8 12  2  0

+ 11 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 14 16  1  0

+  7 10  2  0

+  9 12  1  0

+ 15 16  1  0

+  4 17  1  0

+  5 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+70-34-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.9404   -0.1468   -0.0031 C   0  0  0

+   -0.3451   -0.6548   -0.0026 C   0  0  0

+    1.1429    1.2226   -0.0010 C   0  0  0

+    2.1000   -1.0667    0.0003 N   0  3  0

+   -1.4281    0.2039   -0.0001 C   0  0  0

+    0.0570    2.0820    0.0016 C   0  0  0

+    2.3989    1.7203   -0.0010 F   0  0  0

+    1.9216   -2.2716    0.0035 O   0  0  0

+    3.2327   -0.6188   -0.0001 O   0  5  0

+   -1.2271    1.5719    0.0020 C   0  0  0

+   -2.8042   -0.3413   -0.0001 N   0  3  0

+   -3.7590    0.4150    0.0022 O   0  0  0

+   -2.9819   -1.5463   -0.0024 O   0  5  0

+   -0.4970   -1.6802    0.0000 H   0  0  0

+    0.2075    3.1076    0.0000 H   0  0  0

+   -2.0401    2.2150    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+  6 10  2  0

+  2 14  1  0

+  6 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+21340-68-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 39                          1 V2000

+   -1.0381   -0.2937   -0.3185 C   0  0  0

+   -2.5027   -0.1201   -0.1580 C   0  0  0

+   -0.3427    0.4705   -1.2537 C   0  0  0

+   -0.3538   -1.2175    0.4700 C   0  0  0

+   -3.3204   -1.2305    0.0446 C   0  0  0

+   -3.0647    1.1542   -0.2037 C   0  0  0

+    1.0189    0.3068   -1.4006 C   0  0  0

+    1.0074   -1.3767    0.3186 C   0  0  0

+   -4.6818   -1.0637    0.1937 C   0  0  0

+   -4.4277    1.3105   -0.0535 C   0  0  0

+    1.6966   -0.6180   -0.6181 C   0  0  0

+   -5.2361    0.2041    0.1423 C   0  0  0

+    3.0380   -0.7774   -0.7654 O   0  0  0

+   -6.9499    0.4073    0.3301 Cl  0  0  0

+    3.6562   -0.1182    0.3416 C   0  0  0

+    5.0895    0.1989    0.0007 C   0  0  0

+    2.9054    1.1796    0.6465 C   0  0  0

+    3.6138   -1.0321    1.5679 C   0  0  0

+    5.8704    0.8224    0.8969 O   0  0  0

+    5.5358   -0.1081   -1.0793 O   0  0  0

+    7.2514    1.1279    0.5685 C   0  0  0

+   -0.7015    1.4341    0.0000 H   0  0  0

+   -0.8690   -2.1073    0.0000 H   0  0  0

+   -2.9133   -2.1747    0.0000 H   0  0  0

+   -2.4550    1.9821    0.0000 H   0  0  0

+    1.5378    1.1945    0.0000 H   0  0  0

+    1.3681   -2.3395    0.0000 H   0  0  0

+   -5.2961   -1.8883    0.0000 H   0  0  0

+   -4.8402    2.2523    0.0000 H   0  0  0

+    3.7954    1.6945    0.0000 H   0  0  0

+    2.3905    2.0696    0.0000 H   0  0  0

+    2.0154    0.6647    0.0000 H   0  0  0

+    2.5867   -0.9844    0.0000 H   0  0  0

+    3.5661   -2.0592    0.0000 H   0  0  0

+    4.6409   -1.0798    0.0000 H   0  0  0

+    7.4735    0.1240    0.0000 H   0  0  0

+    8.2553    1.3500    0.0000 H   0  0  0

+    7.0293    2.1318    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6 10  1  0

+  7 11  2  0

+  9 12  1  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 15 16  1  0

+ 15 17  1  0

+ 15 18  1  0

+ 16 19  1  0

+ 16 20  2  0

+ 19 21  1  0

+  8 11  1  0

+ 10 12  2  0

+  3 22  1  0

+  4 23  1  0

+  5 24  1  0

+  6 25  1  0

+  7 26  1  0

+  8 27  1  0

+  9 28  1  0

+ 10 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+142-84-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+    0.0000   -0.5130    0.0000 N   0  0  0

+   -1.1786    0.3639    0.0000 C   0  0  0

+    1.1786    0.3639    0.0000 C   0  0  0

+   -2.4488   -0.4890    0.0000 C   0  0  0

+    2.4488   -0.4890    0.0000 C   0  0  0

+   -3.6763    0.4243    0.0000 C   0  0  0

+    3.6763    0.4243    0.0000 C   0  0  0

+    0.0000   -1.6605    0.0000 H   0  0  0

+   -0.3940    1.2012    0.0000 H   0  0  0

+   -1.9219    1.2381    0.0000 H   0  0  0

+    1.9219    1.2381    0.0000 H   0  0  0

+    0.3940    1.2012    0.0000 H   0  0  0

+   -3.2334   -1.3263    0.0000 H   0  0  0

+   -1.7055   -1.3632    0.0000 H   0  0  0

+    1.7055   -1.3632    0.0000 H   0  0  0

+    3.2334   -1.3263    0.0000 H   0  0  0

+   -2.9913    1.3449    0.0000 H   0  0  0

+   -4.5969    1.1093    0.0000 H   0  0  0

+   -4.3613   -0.4963    0.0000 H   0  0  0

+    4.3613   -0.4963    0.0000 H   0  0  0

+    4.5969    1.1093    0.0000 H   0  0  0

+    2.9913    1.3449    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  7 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+481-42-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+    0.1396    0.9366   -0.0019 C   0  0  0

+   -0.6503   -0.2285   -0.0009 C   0  0  0

+    1.6127    0.8123   -0.0013 C   0  0  0

+   -0.4702    2.1844    0.0023 C   0  0  0

+    0.0071   -1.5481    0.0007 C   0  0  0

+   -2.0425   -0.1204   -0.0020 C   0  0  0

+    2.2333   -0.5253    0.0004 C   0  0  0

+    2.3090    1.8080   -0.0026 O   0  0  0

+   -1.8555    2.2788    0.0074 C   0  0  0

+    1.4798   -1.6332    0.0014 C   0  0  0

+   -0.6623   -2.5627    0.0020 O   0  0  0

+   -2.6356    1.1426   -0.0040 C   0  0  0

+   -2.8129   -1.2354   -0.0015 O   0  0  0

+    3.7353   -0.6478    0.0006 C   0  0  0

+    0.1139    3.0527    0.0000 H   0  0  0

+   -2.3112    3.2209    0.0000 H   0  0  0

+    1.9424   -2.5719    0.0000 H   0  0  0

+   -3.6786    1.2276    0.0000 H   0  0  0

+   -3.4078   -2.0964    0.0000 H   0  0  0

+    3.6502   -1.6908    0.0000 H   0  0  0

+    4.7783   -0.7329    0.0000 H   0  0  0

+    3.8204    0.3952    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  2  0

+  6 13  1  0

+  7 14  1  0

+  7 10  2  0

+  9 12  1  0

+  4 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 12 18  1  0

+ 13 19  1  0

+ 14 20  1  0

+ 14 21  1  0

+ 14 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24370-25-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+   -1.4541    0.8120   -0.0024 C   0  0  0

+   -1.1193   -0.5522   -0.0015 C   0  0  0

+   -0.2542    1.5026   -0.0018 N   0  0  0

+   -2.7863    1.1979    0.0014 C   0  0  0

+    0.2371   -0.6305   -0.0004 N   0  0  0

+   -2.1365   -1.5100   -0.0015 C   0  0  0

+    0.7469    0.5748   -0.0006 C   0  0  0

+   -3.7786    0.2398    0.0060 C   0  0  0

+   -3.4534   -1.1088   -0.0023 C   0  0  0

+    2.1003    0.8655   -0.0005 N   0  0  0

+    3.0043   -0.1342    0.0007 C   0  0  0

+    4.3220    0.1489    0.0008 N   0  0  0

+    2.6311   -1.2912    0.0019 O   0  0  0

+   -0.1381    2.5296    0.0000 H   0  0  0

+   -3.0349    2.2011    0.0000 H   0  0  0

+   -1.9011   -2.5163    0.0000 H   0  0  0

+   -4.7709    0.5285    0.0000 H   0  0  0

+   -4.2055   -1.8177    0.0000 H   0  0  0

+    2.4176    1.8491    0.0000 H   0  0  0

+    5.0152   -0.6176    0.0000 H   0  0  0

+    4.6392    1.1325    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

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+  5  7  2  0

+  8  9  1  0

+  3 14  1  0

+  4 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64099-25-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.2753   -0.0409   -0.0020 C   0  0  0

+   -0.8700    0.7884   -0.0011 C   0  0  0

+    1.5522    0.4794   -0.0009 C   0  0  0

+   -0.4192   -1.6712    0.0025 S   0  0  0

+   -2.1124    0.0331   -0.0026 C   0  0  0

+   -0.6479    2.1833    0.0015 C   0  0  0

+    1.7269    1.8380    0.0012 C   0  0  0

+    2.7254   -0.4233   -0.0014 N   0  3  0

+   -2.0789   -1.2669    0.0053 N   0  0  0

+   -3.3052    0.6838   -0.0019 O   0  0  0

+    0.6193    2.6774    0.0030 C   0  0  0

+    3.8513    0.0412   -0.0004 O   0  0  0

+    2.5647   -1.6307   -0.0028 O   0  5  0

+   -4.3229   -0.3193   -0.0037 C   0  0  0

+   -1.4594    2.8374    0.0000 H   0  0  0

+    2.6881    2.2412    0.0000 H   0  0  0

+    0.7631    3.7097    0.0000 H   0  0  0

+   -5.0546    0.4230    0.0000 H   0  0  0

+   -5.0652   -1.0510    0.0000 H   0  0  0

+   -3.5912   -1.0616    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+  8 13  1  0

+ 10 14  1  0

+  5  9  2  0

+  7 11  1  0

+  6 15  1  0

+  7 16  1  0

+ 11 17  1  0

+ 14 18  1  0

+ 14 19  1  0

+ 14 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+140-03-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 63 62                          1 V2000

+    3.9626   -0.1100   -0.4170 C   0  0  0

+    2.5369    0.4231   -0.5716 C   0  0  0

+    4.8943    1.0348   -0.0143 C   0  0  0

+    3.9866   -1.1372    0.6090 O   0  0  0

+    1.6192   -0.7046   -0.9682 C   0  0  0

+    6.3478    0.6115   -0.2360 C   0  0  0

+    4.2852   -2.4046    0.2830 C   0  0  0

+    0.6074   -1.0264   -0.2008 C   0  0  0

+    7.2795    1.7564    0.1667 C   0  0  0

+    4.1970   -3.4911    1.3236 C   0  0  0

+    4.6247   -2.6743   -0.8448 O   0  0  0

+   -0.4756   -0.0171    0.0809 C   0  0  0

+    8.7329    1.3330   -0.0550 C   0  0  0

+   -1.8448   -0.6630   -0.1403 C   0  0  0

+    9.6646    2.4779    0.3477 C   0  0  0

+   -2.9443    0.3617    0.1457 C   0  0  0

+   11.1181    2.0545    0.1260 C   0  0  0

+   -4.3135   -0.2842   -0.0755 C   0  0  0

+   -5.4130    0.7405    0.2106 C   0  0  0

+   -6.7822    0.0945   -0.0107 C   0  0  0

+   -7.8818    1.1193    0.2754 C   0  0  0

+   -9.2304    0.4830    0.0575 C   0  0  0

+  -10.3493    1.1990    0.2504 O   0  0  0

+   -9.3045   -0.6716   -0.2908 O   0  0  0

+  -11.6487    0.5859    0.0405 C   0  0  0

+    5.0115   -0.4691    0.0000 H   0  0  0

+    3.0353    1.4134    0.0000 H   0  0  0

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+   -2.6970   -1.3721    0.0000 H   0  0  0

+   -1.2490   -1.5980    0.0000 H   0  0  0

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+   -2.0921    1.0708    0.0000 H   0  0  0

+   -3.5401    1.2967    0.0000 H   0  0  0

+   10.8080    0.9901    0.0000 H   0  0  0

+   12.1825    1.7444    0.0000 H   0  0  0

+   11.4282    3.1189    0.0000 H   0  0  0

+   -5.1657   -0.9933    0.0000 H   0  0  0

+   -3.7177   -1.2192    0.0000 H   0  0  0

+   -4.5608    1.4496    0.0000 H   0  0  0

+   -6.0089    1.6754    0.0000 H   0  0  0

+   -7.6344   -0.6146    0.0000 H   0  0  0

+   -6.1863   -0.8404    0.0000 H   0  0  0

+   -7.0296    1.8284    0.0000 H   0  0  0

+   -8.4777    2.0542    0.0000 H   0  0  0

+  -12.1218    1.5886    0.0000 H   0  0  0

+  -12.6514    0.1128    0.0000 H   0  0  0

+  -11.1756   -0.4168    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

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+ 20 21  1  0

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+ 22 23  1  0

+ 22 24  2  0

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+  1 26  1  0

+  2 27  1  0

+  2 28  1  0

+  3 29  1  0

+  3 30  1  0

+  5 31  1  0

+  6 32  1  0

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+ 20 58  1  0

+ 21 59  1  0

+ 21 60  1  0

+ 25 61  1  0

+ 25 62  1  0

+ 25 63  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+393-75-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.5580    1.1979    0.0031 C   0  0  0

+   -1.2499    0.0001    0.0020 C   0  0  0

+    0.8244    1.1973    0.0026 C   0  0  0

+   -1.2976    2.4800   -0.0014 N   0  3  0

+   -0.5578   -1.1981    0.0004 C   0  0  0

+   -2.9859    0.0001    0.0032 Cl  0  0  0

+    1.5152    0.0001    0.0010 C   0  0  0

+   -0.6883    3.5347   -0.0004 O   0  0  0

+   -2.5156    2.4805   -0.0060 O   0  5  0

+    0.8241   -1.1975   -0.0001 C   0  0  0

+   -1.2974   -2.4802   -0.0013 N   0  3  0

+    3.0222    0.0001    0.0000 C   0  0  0

+   -0.6880   -3.5348   -0.0026 O   0  0  0

+   -2.5154   -2.4807   -0.0012 O   0  5  0

+    3.4885   -1.3189   -0.0015 F   0  0  0

+    3.4877    0.6607   -1.1420 F   0  0  0

+    3.4893    0.6585    1.1426 F   0  0  0

+    1.3431    2.0950    0.0000 H   0  0  0

+    1.3428   -2.0952    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

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+  5 10  2  0

+  5 11  1  0

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+ 11 13  2  0

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+ 12 15  1  0

+ 12 16  1  0

+ 12 17  1  0

+  7 10  1  0

+  3 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+75-91-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.5102    0.0277    0.0000 C   0  0  0

+   -0.6386   -0.8222    0.0005 O   0  0  0

+    0.4912    0.9116    1.2487 C   0  0  0

+    1.7781   -0.8286    0.0005 C   0  0  0

+    0.4912    0.9102   -1.2498 C   0  0  0

+   -1.8164    0.0559    0.0000 O   0  0  0

+    1.5627    0.9346    0.0000 H   0  0  0

+    0.4682    1.9831    0.0000 H   0  0  0

+   -0.5803    0.8886    0.0000 H   0  0  0

+    1.1783   -1.7168    0.0000 H   0  0  0

+    2.6663   -1.4284    0.0000 H   0  0  0

+    2.3779    0.0596    0.0000 H   0  0  0

+    1.5627    0.9333    0.0000 H   0  0  0

+    0.4681    1.9817    0.0000 H   0  0  0

+   -0.5803    0.8871    0.0000 H   0  0  0

+   -2.6756    0.6965    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+  3  7  1  0

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+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+103088-83-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    1.3389    0.1294   -0.0032 C   0  0  0

+   -0.0202   -0.2456   -0.0026 C   0  0  0

+    1.6906    1.4902   -0.0016 C   0  0  0

+    2.4036   -0.8859    0.0007 C   0  0  0

+   -1.0133    0.7659   -0.0003 C   0  0  0

+   -0.4007   -1.6024   -0.0047 C   0  0  0

+    0.6890    2.4684    0.0001 C   0  0  0

+    3.1055    1.8839   -0.0013 C   0  0  0

+    3.8253   -0.4168    0.0004 C   0  0  0

+    2.1369   -2.0704    0.0045 O   0  0  0

+   -2.4241    0.3649    0.0006 C   0  0  0

+   -0.6422    2.1104    0.0016 C   0  0  0

+   -1.7000   -1.9720   -0.0045 C   0  0  0

+    4.0961    0.9736   -0.0024 C   0  0  0

+    4.7371   -1.2200    0.0039 O   0  0  0

+   -2.7395   -1.0126   -0.0011 C   0  0  0

+   -3.4503    1.3111    0.0025 C   0  0  0

+   -4.0844   -1.4071   -0.0003 C   0  0  0

+   -4.7616    0.8914    0.0028 C   0  0  0

+   -5.0703   -0.4633    0.0021 C   0  0  0

+    0.3440   -2.3443    0.0000 H   0  0  0

+    0.9546    3.4855    0.0000 H   0  0  0

+    3.3512    2.9060    0.0000 H   0  0  0

+   -1.3830    2.8561    0.0000 H   0  0  0

+   -1.9438   -2.9945    0.0000 H   0  0  0

+    5.0947    1.3019    0.0000 H   0  0  0

+   -3.2234    2.3375    0.0000 H   0  0  0

+   -4.3334   -2.4284    0.0000 H   0  0  0

+   -5.5361    1.6022    0.0000 H   0  0  0

+   -6.0771   -0.7655    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+ 13 25  1  0

+ 14 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+90147-31-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+   -1.0574    0.0124   -0.0036 C   0  0  0

+   -2.2340   -0.6481   -0.0027 O   0  0  0

+   -1.3328    1.3641   -0.0012 C   0  0  0

+    0.2303   -0.5768   -0.0012 C   0  0  0

+   -3.2416    0.2355    0.0002 C   0  0  0

+   -2.7305    1.4867    0.0012 C   0  0  0

+    1.3357    0.2091   -0.0024 C   0  0  0

+   -4.6825   -0.1041    0.0012 N   0  3  0

+    2.6228   -0.3799    0.0000 C   0  0  0

+   -5.5173    0.7828    0.0038 O   0  0  0

+   -5.0332   -1.2705   -0.0007 O   0  5  0

+    3.7213    0.4011   -0.0012 N   0  0  0

+    2.7377   -1.5922    0.0032 O   0  0  0

+    5.0534   -0.2085    0.0013 C   0  0  0

+    6.1174    0.8910   -0.0008 C   0  0  0

+    7.5086    0.2544    0.0018 C   0  0  0

+   -0.6497    2.1295    0.0000 H   0  0  0

+    0.3271   -1.5981    0.0000 H   0  0  0

+   -3.2648    2.3625    0.0000 H   0  0  0

+    1.2390    1.2304    0.0000 H   0  0  0

+    3.6246    1.4224    0.0000 H   0  0  0

+    4.5238   -1.0871    0.0000 H   0  0  0

+    5.8665   -0.8340    0.0000 H   0  0  0

+    6.6470    1.7697    0.0000 H   0  0  0

+    5.3042    1.5165    0.0000 H   0  0  0

+    7.0817   -0.6785    0.0000 H   0  0  0

+    8.4415   -0.1725    0.0000 H   0  0  0

+    7.9355    1.1873    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+ 12 21  1  0

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+ 14 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99-34-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    0.6422   -1.2597   -0.0036 C   0  0  0

+   -0.7526   -1.1919   -0.0028 C   0  0  0

+    1.3920   -0.0821   -0.0026 C   0  0  0

+    1.3212   -2.5717    0.0005 C   0  0  0

+   -1.3801    0.0363   -0.0009 C   0  0  0

+    0.7514    1.1398   -0.0007 C   0  0  0

+    2.6669   -2.6337   -0.0003 O   0  0  0

+    0.6661   -3.5946    0.0046 O   0  0  0

+   -0.6307    1.1997    0.0006 C   0  0  0

+   -2.8585    0.1102    0.0000 N   0  3  0

+    1.5447    2.3894    0.0005 N   0  3  0

+   -3.4140    1.1941    0.0016 O   0  0  0

+   -3.5194   -0.9129   -0.0010 O   0  5  0

+    0.9806    3.4689    0.0021 O   0  0  0

+    2.7617    2.3382   -0.0003 O   0  5  0

+   -1.3140   -2.0611    0.0000 H   0  0  0

+    2.4258   -0.1256    0.0000 H   0  0  0

+    3.7005   -2.6813    0.0000 H   0  0  0

+   -1.1063    2.1186    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 15  1  0

+  6  9  2  0

+  2 16  1  0

+  3 17  1  0

+  7 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4584-57-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+   -4.8305   -0.0242    0.0028 C   0  0  0

+   -4.2854   -1.3041    0.0009 C   0  0  0

+   -3.9982    1.0900    0.0041 C   0  0  0

+   -6.2154    0.1421   -0.0023 N   0  0  0

+   -2.9186   -1.4724    0.0002 C   0  0  0

+   -2.6299    0.9299    0.0034 C   0  0  0

+   -6.7914    1.4891   -0.0003 C   0  0  0

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+   -0.6158   -0.5302    0.0002 C   0  0  0

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+    2.2059   -0.9147    0.0036 C   0  0  0

+    3.8624    1.3123    0.0006 C   0  0  0

+    3.5760   -1.0713    0.0028 C   0  0  0

+    4.4028    0.0386   -0.0013 C   0  0  0

+    5.8727   -0.1379   -0.0020 N   0  3  0

+    6.3516   -1.2578   -0.0037 O   0  0  0

+    6.6031    0.8368   -0.0010 O   0  5  0

+   -4.9130   -2.1376    0.0000 H   0  0  0

+   -4.4106    2.0484    0.0000 H   0  0  0

+   -2.5105   -2.4326    0.0000 H   0  0  0

+   -2.0061    1.7662    0.0000 H   0  0  0

+   -5.8321    1.8993    0.0000 H   0  0  0

+   -7.2016    2.4484    0.0000 H   0  0  0

+   -7.7507    1.0789    0.0000 H   0  0  0

+   -7.9288   -0.4045    0.0000 H   0  0  0

+   -7.7196   -1.8651    0.0000 H   0  0  0

+   -6.2590   -1.6559    0.0000 H   0  0  0

+   -0.2056   -1.4895    0.0000 H   0  0  0

+   -0.2206    1.5038    0.0000 H   0  0  0

+    2.0876    2.4457    0.0000 H   0  0  0

+    1.5838   -1.7523    0.0000 H   0  0  0

+    4.4917    2.1445    0.0000 H   0  0  0

+    3.9903   -2.0289    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

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+  6  9  2  0

+ 16 17  1  0

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+  8 28  1  0

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+ 10 31  1  0

+ 11 32  1  0

+ 13 33  1  0

+ 14 34  1  0

+ 15 35  1  0

+ 16 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3344-12-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 37                          1 V2000

+    0.5858   -0.7506    0.0589 C   0  0  0

+    0.1444    0.7172    1.0291 S   0  0  0

+    2.0595   -1.0907    0.2905 C   0  0  0

+   -0.2715   -1.9132    0.4884 C   0  0  0

+   -1.7768    1.1227    0.2297 P   0  0  0

+    2.9168    0.0718   -0.1390 C   0  0  0

+   -0.5909   -2.8734   -0.3934 O   0  0  0

+   -0.6714   -1.9809    1.6266 O   0  0  0

+   -2.3556    2.4753    0.8836 O   0  0  0

+   -1.6320    1.3597   -1.8720 S   0  0  0

+   -2.6870   -0.0029    0.5377 O   0  0  0

+    4.2524   -0.0015   -0.0265 O   0  0  0

+    2.4020    1.0700   -0.5846 O   0  0  0

+   -1.4170   -3.9935    0.0204 C   0  0  0

+   -2.4325    2.2526    2.2931 C   0  0  0

+   -3.3547    1.7731   -2.2618 C   0  0  0

+    5.0784    1.1186   -0.4403 C   0  0  0

+   -1.6297   -4.9360   -1.1659 C   0  0  0

+    6.5520    0.7785   -0.2087 C   0  0  0

+   -0.4622   -0.5689    0.0000 H   0  0  0

+    1.6818   -2.0850    0.0000 H   0  0  0

+    2.9933   -1.5999    0.0000 H   0  0  0

+   -1.9725   -3.0865    0.0000 H   0  0  0

+   -2.4663   -4.1669    0.0000 H   0  0  0

+   -3.4378    2.5997    0.0000 H   0  0  0

+   -2.7796    1.2473    0.0000 H   0  0  0

+   -1.4272    1.9055    0.0000 H   0  0  0

+   -3.1065    2.8073    0.0000 H   0  0  0

+   -4.3889    2.0213    0.0000 H   0  0  0

+   -3.6029    0.7389    0.0000 H   0  0  0

+    5.4561    2.1129    0.0000 H   0  0  0

+    4.1446    1.6278    0.0000 H   0  0  0

+   -2.6672   -4.7019    0.0000 H   0  0  0

+   -1.8638   -5.9735    0.0000 H   0  0  0

+   -0.5922   -5.1701    0.0000 H   0  0  0

+    6.3128   -0.2578    0.0000 H   0  0  0

+    7.5883    0.5393    0.0000 H   0  0  0

+    6.7912    1.8148    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+ 18 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 19 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6146-52-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -1.2146    0.6395   -0.0026 C   0  0  0

+   -1.6564   -0.6960   -0.0017 C   0  0  0

+    0.1530    0.9209   -0.0020 C   0  0  0

+   -2.4241    1.4659    0.0016 C   0  0  0

+   -0.7190   -1.7240    0.0003 C   0  0  0

+   -3.0330   -0.6685   -0.0026 N   0  0  0

+    1.0564   -0.1041   -0.0004 C   0  0  0

+   -3.4724    0.6273    0.0048 C   0  0  0

+    0.6254   -1.4239    0.0013 C   0  0  0

+    2.5060    0.1949    0.0003 N   0  3  0

+    3.3155   -0.7152    0.0016 O   0  0  0

+    2.8894    1.3509   -0.0006 O   0  5  0

+    0.4807    1.9007    0.0000 H   0  0  0

+   -2.4630    2.4983    0.0000 H   0  0  0

+   -1.0301   -2.7091    0.0000 H   0  0  0

+   -3.6433   -1.5021    0.0000 H   0  0  0

+   -4.4640    0.9173    0.0000 H   0  0  0

+    1.3200   -2.1886    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  7 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+  6  8  1  0

+  7  9  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+95-78-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.7162    0.7434    0.0020 C   0  0  0

+   -1.0981   -0.5919    0.0007 C   0  0  0

+    0.6325    1.0769    0.0017 C   0  0  0

+   -1.6858    1.7488   -0.0023 N   0  0  0

+   -0.1367   -1.5836   -0.0008 C   0  0  0

+   -2.5599   -0.9584    0.0004 C   0  0  0

+    1.5885    0.0805    0.0002 C   0  0  0

+    1.2047   -1.2482   -0.0010 C   0  0  0

+    3.0517    0.4413   -0.0005 C   0  0  0

+    0.9222    2.0774    0.0000 H   0  0  0

+   -1.3980    2.7499    0.0000 H   0  0  0

+   -2.6967    1.4975    0.0000 H   0  0  0

+   -0.4225   -2.5853    0.0000 H   0  0  0

+   -2.8132    0.0520    0.0000 H   0  0  0

+   -3.5703   -1.2117    0.0000 H   0  0  0

+   -2.3066   -1.9688    0.0000 H   0  0  0

+    1.9278   -1.9979    0.0000 H   0  0  0

+    3.3011   -0.5700    0.0000 H   0  0  0

+    4.0630    0.6907    0.0000 H   0  0  0

+    2.8023    1.4526    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  7  8  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104671-59-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+    1.2656   -0.1082   -0.0610 C   0  0  0

+    0.0300    0.3430   -0.3351 O   0  0  0

+    2.3148    0.7370   -0.0958 N   0  0  0

+    1.4363   -1.2777    0.2232 O   0  0  0

+   -0.9182   -0.4208   -0.3037 N   0  0  0

+    3.6619    0.2450    0.2031 C   0  0  0

+   -2.1389    0.0363    0.0244 C   0  0  0

+   -3.3121   -0.9088    0.0633 C   0  0  0

+   -2.2963    1.2101    0.2894 O   0  0  0

+    2.1545    1.7059    0.0000 H   0  0  0

+   -0.7618   -1.3904    0.0000 H   0  0  0

+    3.3250   -0.6775    0.0000 H   0  0  0

+    4.5844   -0.0919    0.0000 H   0  0  0

+    3.9988    1.1675    0.0000 H   0  0  0

+   -3.9282   -0.1440    0.0000 H   0  0  0

+   -4.0769   -1.5249    0.0000 H   0  0  0

+   -2.6960   -1.6736    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  7  8  1  0

+  7  9  2  0

+  3 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-26-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+   -1.3685   -0.3841    0.0611 C   0  0  0

+   -2.4011    0.6213    0.0362 C   0  0  0

+    0.0562   -0.0210    0.1255 C   0  0  0

+   -1.7754   -1.7019    0.0276 C   0  0  0

+   -3.6761    0.1895   -0.0233 C   0  0  0

+    0.9972   -0.9857    0.1473 N   0  0  0

+    0.3847    1.1498    0.1591 O   0  0  0

+   -3.5017   -1.5830   -0.0355 S   0  0  0

+   -4.9192    0.9924   -0.0602 N   0  3  0

+    2.3533   -0.6431    0.0753 C   0  0  0

+   -6.0017    0.4368   -0.1140 O   0  0  0

+   -4.8594    2.2087   -0.0368 O   0  5  0

+    3.3158   -1.6372   -0.0378 C   0  0  0

+    2.7354    0.6916    0.1112 C   0  0  0

+    4.6528   -1.2985   -0.1092 C   0  0  0

+    4.0724    1.0287    0.0397 C   0  0  0

+    5.0341    0.0344   -0.0680 C   0  0  0

+    6.3506    0.3672   -0.1383 O   0  0  0

+    6.4204    1.7929   -0.0719 C   0  0  0

+   -2.1719    1.6333    0.0000 H   0  0  0

+   -1.1884   -2.5575    0.0000 H   0  0  0

+    0.7152   -1.9843    0.0000 H   0  0  0

+    3.0323   -2.6353    0.0000 H   0  0  0

+    2.0135    1.4369    0.0000 H   0  0  0

+    5.3752   -2.0433    0.0000 H   0  0  0

+    4.3567    2.0266    0.0000 H   0  0  0

+    7.4568    1.7422    0.0000 H   0  0  0

+    6.4711    2.8293    0.0000 H   0  0  0

+    5.3840    1.8436    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  2  0

+ 10 14  1  0

+ 13 15  1  0

+ 14 16  2  0

+ 15 17  2  0

+ 17 18  1  0

+ 18 19  1  0

+  5  8  1  0

+ 16 17  1  0

+  2 20  1  0

+  4 21  1  0

+  6 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 19 27  1  0

+ 19 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+60883-97-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 46                          1 V2000

+   -1.7252   -1.7516   -0.7719 C   0  0  0

+   -1.7257   -1.7549    0.7642 C   0  0  0

+   -0.4844   -1.8801   -0.0039 N   0  0  0

+   -1.7403   -0.4161   -1.4768 C   0  0  0

+   -1.7401   -0.4224    1.4748 C   0  0  0

+    1.1630   -2.0487   -0.0038 S   0  0  0

+   -1.7537    0.7629   -0.7401 C   0  0  0

+   -1.7409   -0.3745   -2.8567 C   0  0  0

+   -1.7526    0.7598    0.7432 C   0  0  0

+   -1.7405   -0.3867    2.8549 C   0  0  0

+    1.8582   -0.4297   -0.0008 C   0  0  0

+    1.4933   -2.6131    1.2577 O   0  0  0

+    1.4938   -2.6086   -1.2673 O   0  0  0

+   -1.7677    1.9882   -1.4122 C   0  0  0

+   -1.7548    0.8419   -3.5145 C   0  0  0

+   -1.7655    1.9822    1.4205 C   0  0  0

+   -1.7534    0.8268    3.5179 C   0  0  0

+    2.1307    0.2031    1.1974 C   0  0  0

+    2.1365    0.2054   -1.1969 C   0  0  0

+   -1.7683    2.0206   -2.7904 C   0  0  0

+   -1.7663    2.0087    2.7989 C   0  0  0

+    2.6762    1.4735    1.1998 C   0  0  0

+    2.6819    1.4753   -1.1945 C   0  0  0

+    2.9491    2.1107    0.0040 C   0  0  0

+    3.5437    3.4954    0.0066 C   0  0  0

+   -2.6095   -1.6900    0.0000 H   0  0  0

+   -2.3800   -2.3530    0.0000 H   0  0  0

+   -2.6273   -0.3860    0.0000 H   0  0  0

+   -2.6269   -0.3964    0.0000 H   0  0  0

+   -0.8813    2.0015    0.0000 H   0  0  0

+   -0.8684    0.8520    0.0000 H   0  0  0

+   -0.8792    2.0003    0.0000 H   0  0  0

+   -0.8670    0.8363    0.0000 H   0  0  0

+    2.9451   -0.1471    0.0000 H   0  0  0

+    2.9497   -0.1474    0.0000 H   0  0  0

+   -1.7816    2.9070    0.0000 H   0  0  0

+   -1.7845    2.8950    0.0000 H   0  0  0

+    3.4909    1.1241    0.0000 H   0  0  0

+    3.4978    1.1286    0.0000 H   0  0  0

+    4.3583    3.1456    0.0000 H   0  0  0

+    3.8935    4.3100    0.0000 H   0  0  0

+    2.7291    3.8452    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

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+ 10 17  2  0

+ 11 18  2  0

+ 11 19  1  0

+ 14 20  2  0

+ 16 21  2  0

+ 18 22  1  0

+ 19 23  2  0

+ 22 24  2  0

+ 24 25  1  0

+  2  3  1  0

+  7  9  1  0

+ 15 20  1  0

+ 17 21  1  0

+ 23 24  1  0

+  1 26  1  0

+  2 27  1  0

+  8 28  1  0

+ 10 29  1  0

+ 14 30  1  0

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+ 16 32  1  0

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+ 19 35  1  0

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+ 21 37  1  0

+ 22 38  1  0

+ 23 39  1  0

+ 25 40  1  0

+ 25 41  1  0

+ 25 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+31698-14-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.4349    0.0224   -1.0805 C   0  0  2

+   -0.7391   -1.3468   -0.4056 C   0  0  1

+    0.9736    0.2497   -0.7029 N   0  0  0

+   -1.2571    0.9701   -0.3697 O   0  0  0

+    0.2293   -1.3779    0.6556 O   0  0  0

+   -2.1369   -1.1481    0.2197 C   0  0  1

+    1.2923   -0.6179    0.2946 C   0  0  0

+    1.8870    1.1416   -1.1992 C   0  0  0

+   -2.5180    0.3008   -0.1545 C   0  0  1

+   -3.0619   -2.0549   -0.3836 O   0  0  0

+    2.5126   -0.6423    0.7990 N   0  0  0

+    3.1406    1.1528   -0.7080 C   0  0  0

+   -3.2490    0.9553    1.0195 C   0  0  0

+    3.4708    0.1926    0.3538 C   0  0  0

+   -3.5225    2.3228    0.7076 O   0  0  0

+    4.6872    0.1496    0.8640 N   0  0  0

+   -1.3610   -0.2121    0.0000 H   0  0  0

+   -0.8218   -2.2985    0.0000 H   0  0  0

+   -1.8390   -2.0558    0.0000 H   0  0  0

+    1.5227    2.0247    0.0000 H   0  0  0

+   -3.3330   -0.1976    0.0000 H   0  0  0

+   -3.7441   -2.7237    0.0000 H   0  0  0

+    3.6920    1.9329    0.0000 H   0  0  0

+   -4.1984    1.0619    0.0000 H   0  0  0

+   -3.6394    0.0834    0.0000 H   0  0  0

+   -3.7099    3.2596    0.0000 H   0  0  0

+    5.6419    0.1159    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

+  3  8  1  0

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+  6 10  1  0

+  7 11  2  0

+  8 12  2  0

+  9 13  1  0

+ 11 14  1  0

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+  5  7  1  0

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+ 12 14  1  0

+  1 17  1  0

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+  6 19  1  0

+  8 20  1  0

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+ 10 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+982-57-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 43                          1 V2000

+   -2.1116   -0.9573    0.2445 C   0  0  0

+   -2.5774   -2.3915   -0.0143 C   0  0  0

+   -0.9000   -0.6893   -0.5342 N   0  0  0

+   -3.2126    0.0197   -0.1730 C   0  0  0

+   -1.3886   -3.3174    0.0078 C   0  0  0

+   -3.5041   -2.7818    1.0009 O   0  0  0

+    0.2372   -0.3270    0.0920 C   0  0  0

+   -2.8322    1.3686    0.2065 O   0  0  0

+   -0.7125   -3.5462    1.1919 C   0  0  0

+   -0.9776   -3.9423   -1.1544 C   0  0  0

+    1.4567    0.0404   -0.7135 C   0  0  0

+    0.2790   -0.2968    1.3037 O   0  0  0

+   -3.6513    2.3976   -0.0619 C   0  0  0

+    0.3778   -4.3953    1.2123 C   0  0  0

+    0.1131   -4.7917   -1.1341 C   0  0  0

+    1.0753    1.4486   -1.7729 Cl  0  0  0

+    2.8050    0.4752    0.4018 Cl  0  0  0

+   -3.2564    3.7976    0.3320 C   0  0  0

+   -4.7051    2.2013   -0.6194 O   0  0  0

+    0.7924   -5.0160    0.0485 C   0  0  0

+   -4.3574    4.7745   -0.0855 C   0  0  0

+    1.9601   -5.9254    0.0703 N   0  3  0

+   -3.9626    6.1745    0.3084 C   0  0  0

+    2.3253   -6.4722   -0.9550 O   0  0  0

+    2.5556   -6.1270    1.1134 O   0  5  0

+   -2.8955    6.3732    0.8728 O   0  0  0

+   -4.7092    7.1124    0.0637 O   0  0  0

+   14.8922    6.1030    0.2659 Na  0  3  0

+   -1.8715   -0.0327    0.0000 H   0  0  0

+   -3.2808   -1.7452    0.0000 H   0  0  0

+   -0.6516   -1.6117    0.0000 H   0  0  0

+   -4.0828    0.4137    0.0000 H   0  0  0

+   -3.7325   -0.7817    0.0000 H   0  0  0

+   -4.3844   -3.1526    0.0000 H   0  0  0

+   -0.2596   -2.7052    0.0000 H   0  0  0

+   -1.6795   -4.5902    0.0000 H   0  0  0

+    1.7411   -0.8715    0.0000 H   0  0  0

+    1.0774   -3.7449    0.0000 H   0  0  0

+   -0.3367   -5.6344    0.0000 H   0  0  0

+   -2.3862    3.4036    0.0000 H   0  0  0

+   -2.7365    4.5990    0.0000 H   0  0  0

+   -5.2276    5.1685    0.0000 H   0  0  0

+   -4.8772    3.9731    0.0000 H   0  0  0

+   -5.3041    7.8598    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 20  2  0

+  1 29  1  0

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+ 15 39  1  0

+ 18 40  1  0

+ 18 41  1  0

+ 21 42  1  0

+ 21 43  1  0

+ 27 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+620-25-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.6726   -0.2355   -0.0024 C   0  0  0

+   -0.4887   -0.9974   -0.0016 C   0  0  0

+    0.5899    1.1514   -0.0014 C   0  0  0

+    1.9209   -0.8622    0.0016 N   0  0  0

+   -1.7215   -0.3744    0.0003 C   0  0  0

+   -0.6458    1.7677    0.0004 C   0  0  0

+    3.1038   -0.0839    0.0007 O   0  0  0

+   -1.8002    1.0060    0.0013 C   0  0  0

+   -2.9821   -1.2002    0.0007 C   0  0  0

+   -0.4300   -2.0374    0.0000 H   0  0  0

+    1.4590    1.7256    0.0000 H   0  0  0

+    1.9816   -1.9021    0.0000 H   0  0  0

+   -0.7086    2.8075    0.0000 H   0  0  0

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+   -2.7311    1.4734    0.0000 H   0  0  0

+   -3.5529   -0.3288    0.0000 H   0  0  0

+   -3.8535   -1.7710    0.0000 H   0  0  0

+   -2.4113   -2.0716    0.0000 H   0  0  0

+  1  2  2  0

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+  5  9  1  0

+  6  8  1  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+610-28-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.4557    0.5154   -0.0139 C   0  0  0

+   -0.8858   -0.8109    0.0579 C   0  0  0

+    0.9114    0.7992   -0.0368 C   0  0  0

+   -1.4425    1.6133   -0.0715 C   0  0  0

+    0.0411   -1.8317    0.1058 C   0  0  0

+   -2.3329   -1.1211    0.0832 N   0  3  0

+    1.8272   -0.2310    0.0115 C   0  0  0

+   -2.0803    1.8857   -1.2263 O   0  0  0

+   -1.6787    2.2703    0.9225 O   0  0  0

+    1.3940   -1.5434    0.0827 C   0  0  0

+   -2.7620   -2.0762   -0.5390 O   0  0  0

+   -3.0946   -0.4213    0.7263 O   0  5  0

+    3.2767    0.0678   -0.0132 N   0  3  0

+    4.0866   -0.8409    0.0295 O   0  0  0

+    3.6595    1.2224   -0.0762 O   0  5  0

+    1.2364    1.7809    0.0000 H   0  0  0

+   -0.2761   -2.8160    0.0000 H   0  0  0

+   -3.0313    2.2919    0.0000 H   0  0  0

+    2.0844   -2.3133    0.0000 H   0  0  0

+  1  2  2  0

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+ 13 15  1  0

+  7 10  1  0

+  3 16  1  0

+  5 17  1  0

+  8 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146-59-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 56                          1 V2000

+   -5.5570    0.5346    1.0201 C   0  0  0

+   -4.8673    0.5562   -0.2093 C   0  0  0

+   -5.8539    1.7507    1.6880 C   0  0  0

+   -5.9598   -0.6872    1.5889 C   0  0  0

+   -4.4964    1.8095   -0.7296 C   0  0  0

+   -4.5667   -0.6115   -0.8792 N   0  0  0

+   -5.4927    2.9280    1.1765 N   0  0  0

+   -6.5457    1.7027    2.9171 C   0  0  0

+   -6.6269   -0.6922    2.7789 C   0  0  0

+   -4.8400    3.0195    0.0211 C   0  0  0

+   -3.8074    1.9311   -1.9473 C   0  0  0

+   -3.2428   -1.0397   -0.4081 C   0  0  0

+   -6.9158    0.5059    3.4414 C   0  0  0

+   -7.0153   -1.8742    3.3270 O   0  0  0

+   -4.4635    4.2685   -0.5098 C   0  0  0

+   -3.4724    3.1674   -2.4064 C   0  0  0

+   -2.8451   -2.3371   -1.1148 C   0  0  0

+   -7.6806   -1.5624    4.5527 C   0  0  0

+   -3.7966    4.3215   -1.6948 C   0  0  0

+   -1.4662   -2.7831   -0.6242 C   0  0  0

+   -3.3389    5.8674   -2.3383 Cl  0  0  0

+   -1.0844   -4.0288   -1.3027 N   0  0  0

+    0.2410   -4.3999   -0.7894 C   0  0  0

+   -2.0201   -5.0637   -0.8431 C   0  0  0

+    1.2576   -4.3692   -1.9324 C   0  0  0

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+    2.8843   -4.8247   -1.3024 Cl  0  0  0

+   14.2897    0.2583    0.1369 Cl  0  0  0

+   22.6651    2.0194    1.4605 Cl  0  0  0

+   -5.4067   -1.4459    0.0000 H   0  0  0

+   -5.2505   -1.2549    0.0000 H   0  0  0

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+   -0.5315   -2.6950    0.0000 H   0  0  0

+   -1.3637   -1.8499    0.0000 H   0  0  0

+   -0.3606   -5.1207    0.0000 H   0  0  0

+    0.6517   -5.2442    0.0000 H   0  0  0

+   -2.3945   -4.2027    0.0000 H   0  0  0

+   -2.9589   -5.0493    0.0000 H   0  0  0

+    1.8592   -3.6484    0.0000 H   0  0  0

+    0.8469   -3.5249    0.0000 H   0  0  0

+   -3.2825   -5.5392    0.0000 H   0  0  0

+   -2.8340   -6.7889    0.0000 H   0  0  0

+   -1.5843   -6.3404    0.0000 H   0  0  0

+   15.2286    0.2583    0.0000 H   0  0  0

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+  7 10  1  0

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+ 16 19  2  0

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+ 26 52  1  0

+ 26 53  1  0

+ 26 54  1  0

+ 28 55  1  0

+ 29 56  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+86607-81-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+    0.3977    1.1144   -0.0020 C   0  0  0

+   -0.4756    0.0181   -0.0006 C   0  0  0

+    1.7575    0.5420   -0.0013 C   0  0  0

+   -0.1047    2.4114    0.0013 C   0  0  0

+    0.2592   -1.1158    0.0009 O   0  0  0

+   -1.8469    0.2447   -0.0013 C   0  0  0

+    1.5838   -0.8488    0.0005 C   0  0  0

+    3.0362    1.0892   -0.0020 C   0  0  0

+   -1.4684    2.6165    0.0060 C   0  0  0

+   -2.3345    1.5345   -0.0034 C   0  0  0

+   -2.7852   -0.9001   -0.0003 N   0  3  0

+    2.7044   -1.6712    0.0016 C   0  0  0

+    4.1360    0.2573   -0.0009 C   0  0  0

+   -3.9871   -0.7024   -0.0009 O   0  0  0

+   -2.3554   -2.0397    0.0011 O   0  5  0

+    3.9676   -1.1184    0.0009 C   0  0  0

+    0.5451    3.2228    0.0000 H   0  0  0

+    3.1623    2.1210    0.0000 H   0  0  0

+   -1.8474    3.5844    0.0000 H   0  0  0

+   -3.3612    1.6968    0.0000 H   0  0  0

+    2.5900   -2.7044    0.0000 H   0  0  0

+    5.0931    0.6628    0.0000 H   0  0  0

+    4.8013   -1.7392    0.0000 H   0  0  0

+  1  2  2  0

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+  3  7  2  0

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+  5  7  1  0

+  9 10  1  0

+ 13 16  1  0

+  4 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 16 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+145439-00-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 40                          1 V2000

+   -1.4800   -0.6730    0.3308 C   0  0  0

+   -0.5801   -1.2807   -0.5360 C   0  0  0

+   -1.3964    0.6323    0.8683 C   0  0  0

+   -2.4807   -1.6077    0.5563 N   0  0  0

+    0.5843   -0.7151   -1.0438 N   0  0  0

+   -1.0407   -2.5099   -0.7919 N   0  0  0

+   -1.8642    1.6821    0.1643 N   0  0  0

+   -0.9021    0.8077    1.9666 O   0  0  0

+   -2.1651   -2.7054   -0.1535 C   0  0  0

+   -3.6596   -1.4316    1.4081 C   0  0  0

+    1.6109   -0.4307   -0.2181 C   0  0  0

+    0.6953   -0.4285   -2.4762 C   0  0  0

+   -2.4937    1.4862   -0.9444 N   0  0  0

+   -1.6577    3.0458    0.6583 C   0  0  0

+    2.7384    0.1169   -0.7098 O   0  0  0

+    1.5189   -0.6684    0.9698 O   0  0  0

+   -3.0163    2.4227   -1.5217 O   0  0  0

+    3.8737    0.3498    0.1650 C   0  0  0

+    4.3166   -0.9749    0.7894 C   0  0  0

+    5.0282    0.9431   -0.6449 C   0  0  0

+    3.4725    1.3266    1.2721 C   0  0  0

+   -2.6225   -3.4360    0.0000 H   0  0  0

+   -3.5323   -0.5791    0.0000 H   0  0  0

+   -4.5121   -1.3043    0.0000 H   0  0  0

+   -3.7869   -2.2841    0.0000 H   0  0  0

+    1.4991   -0.7398    0.0000 H   0  0  0

+    1.0066    0.3753    0.0000 H   0  0  0

+   -0.1085   -0.1172    0.0000 H   0  0  0

+   -0.8054    2.9167    0.0000 H   0  0  0

+   -1.5286    3.8981    0.0000 H   0  0  0

+   -2.5100    3.1749    0.0000 H   0  0  0

+    3.4991   -1.2482    0.0000 H   0  0  0

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+    5.1341   -0.7016    0.0000 H   0  0  0

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+    4.6342    1.7098    0.0000 H   0  0  0

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+    3.1450    2.1239    0.0000 H   0  0  0

+    2.6752    0.9991    0.0000 H   0  0  0

+  1  2  2  0

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+  6  9  2  0

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+ 20 35  1  0

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+ 20 37  1  0

+ 21 38  1  0

+ 21 39  1  0

+ 21 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+591-27-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.0147   -0.9834    0.0000 C   0  0  0

+   -1.2344   -0.3210    0.0002 C   0  0  0

+    1.1656   -0.2567   -0.0002 C   0  0  0

+   -1.2683    1.0683    0.0001 C   0  0  0

+   -2.4259   -1.0496   -0.0001 N   0  0  0

+    1.1255    1.1305   -0.0002 C   0  0  0

+    2.3615   -0.9022    0.0001 O   0  0  0

+   -0.0899    1.7886    0.0000 C   0  0  0

+    0.0136   -2.0232    0.0000 H   0  0  0

+   -2.1817    1.5660    0.0000 H   0  0  0

+   -3.3396   -0.5524    0.0000 H   0  0  0

+   -2.3997   -2.0895    0.0000 H   0  0  0

+    2.0114    1.6757    0.0000 H   0  0  0

+    3.2769   -1.3963    0.0000 H   0  0  0

+   -0.1171    2.8284    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+59485-08-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -1.0111    0.5539    0.1107 C   0  0  0

+   -2.3449    0.8096    0.1587 O   0  0  0

+   -0.1084    1.5970   -0.0386 C   0  0  0

+   -0.5494   -0.7499    0.2166 C   0  0  0

+   -3.0016   -0.4498    0.3154 C   0  0  0

+    1.2468    1.3344   -0.0872 C   0  0  0

+    0.8072   -1.0073    0.1675 C   0  0  0

+   -4.5147   -0.2319    0.3768 C   0  0  0

+   -3.8545   -0.6852   -0.8067 O   0  0  0

+    1.7042    0.0332    0.0129 C   0  0  0

+    3.1568   -0.2454   -0.0399 N   0  3  0

+    3.5608   -1.3910    0.0481 O   0  0  0

+    3.9483    0.6711   -0.1714 O   0  5  0

+   -0.4466    2.5747    0.0000 H   0  0  0

+   -1.2229   -1.5351    0.0000 H   0  0  0

+   -2.3513   -1.2544    0.0000 H   0  0  0

+    1.9228    2.1175    0.0000 H   0  0  0

+    1.1482   -1.9840    0.0000 H   0  0  0

+   -4.7482    0.7759    0.0000 H   0  0  0

+   -5.3695   -0.8147    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89-63-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.7838    0.0744   -0.0019 C   0  0  0

+   -0.8646   -1.3090   -0.0935 C   0  0  0

+    0.4512    0.6907    0.0528 C   0  0  0

+   -2.0197    0.8880    0.0311 N   0  3  0

+    0.2976   -2.0691   -0.1300 C   0  0  0

+   -2.1126   -1.9352   -0.1485 N   0  0  0

+    1.6071   -0.0689    0.0162 C   0  0  0

+   -2.1852    1.7776   -0.7842 O   0  0  0

+   -2.8714    0.6679    0.8736 O   0  5  0

+    1.5295   -1.4477   -0.0751 C   0  0  0

+    3.1575    0.7091    0.0845 Cl  0  0  0

+    0.5126    1.7262    0.0000 H   0  0  0

+    0.2395   -3.1048    0.0000 H   0  0  0

+   -2.9791   -1.3648    0.0000 H   0  0  0

+   -2.1733   -2.9708    0.0000 H   0  0  0

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+  1  2  2  0

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+  7 10  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+60259-80-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+    1.9918   -0.8526    0.0086 C   0  0  0

+    2.6473   -0.6208    1.2036 C   0  0  0

+    2.6486   -0.6496   -1.1905 C   0  0  0

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+    3.9593   -0.1861    1.1992 C   0  0  0

+    3.9610   -0.2148   -1.1949 C   0  0  0

+   -0.3395   -0.1787    0.0024 N   0  0  0

+    4.6163    0.0169   -0.0003 C   0  0  0

+   -1.7267   -0.3747    0.0046 N   0  0  0

+    6.0215    0.4819   -0.0050 N   0  3  0

+   -2.5216    0.6412   -0.0052 N   0  0  0

+    6.6002    0.6607   -1.0617 O   0  0  0

+    6.5991    0.6857    1.0478 O   0  5  0

+   -3.8802    0.4493   -0.0031 C   0  0  0

+   -4.7426    1.5459   -0.0136 C   0  0  0

+   -4.4052   -0.8437    0.0037 C   0  0  0

+   -6.1080    1.3461   -0.0119 C   0  0  0

+   -5.7721   -1.0299    0.0053 C   0  0  0

+   -6.6221    0.0620    0.0002 C   0  0  0

+   -8.1142   -0.1488    0.0024 C   0  0  0

+    2.3115    0.3599    0.0000 H   0  0  0

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+   -0.3201   -1.8749    0.0000 H   0  0  0

+    1.0024   -2.2715    0.0000 H   0  0  0

+    3.6433    0.8012    0.0000 H   0  0  0

+    4.2968   -1.1955    0.0000 H   0  0  0

+    0.0481    0.7827    0.0000 H   0  0  0

+   -4.3585    2.5087    0.0000 H   0  0  0

+   -3.7694   -1.6625    0.0000 H   0  0  0

+   -6.7498    2.1601    0.0000 H   0  0  0

+   -6.1633   -1.9899    0.0000 H   0  0  0

+   -8.2592    0.8776    0.0000 H   0  0  0

+   -9.1406   -0.2938    0.0000 H   0  0  0

+   -7.9692   -1.1752    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

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+  9 11  2  0

+ 10 12  2  0

+ 10 13  1  0

+ 11 14  1  0

+ 14 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 16 18  2  0

+ 17 19  2  0

+ 19 20  1  0

+  6  8  2  0

+ 18 19  1  0

+  2 21  1  0

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+  4 23  1  0

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+  5 25  1  0

+  6 26  1  0

+  7 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 20 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3585-32-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.0607   -0.2525    0.0000 N   0  0  0

+   -1.1683    0.4199    0.0000 N   0  0  0

+    1.1201    0.3920    0.0000 N   0  0  0

+   -2.4199   -0.3415    0.0000 C   0  0  0

+    2.4053   -0.3111    0.0000 C   0  0  0

+   -1.1930    1.4943    0.0000 H   0  0  0

+   -2.9784    0.5767    0.0000 H   0  0  0

+   -3.3381   -0.9000    0.0000 H   0  0  0

+   -1.8613   -1.2597    0.0000 H   0  0  0

+    1.8895   -1.2539    0.0000 H   0  0  0

+    3.3481   -0.8269    0.0000 H   0  0  0

+    2.9211    0.6317    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  1  0

+  3  5  1  0

+  2  6  1  0

+  4  7  1  0

+  4  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+83-26-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -0.5626    0.0003    0.6287 C   0  0  0

+    0.3285   -1.2038    0.4366 C   0  0  0

+    0.3291    1.2040    0.4372 C   0  0  0

+   -1.6402    0.0008   -0.4248 C   0  0  0

+    1.6842   -0.7041    0.1452 C   0  0  0

+   -0.0087   -2.3660    0.5088 O   0  0  0

+    1.6845    0.7038    0.1455 C   0  0  0

+   -0.0076    2.3664    0.5097 O   0  0  0

+   -3.0914   -0.0004   -0.0183 C   0  0  0

+   -1.3409    0.0022   -1.5947 O   0  0  0

+    2.8731   -1.3917   -0.1104 C   0  0  0

+    2.8738    1.3910   -0.1097 C   0  0  0

+   -3.3892    1.2491    0.8129 C   0  0  0

+   -3.9715   -0.0021   -1.2697 C   0  0  0

+   -3.3866   -1.2493    0.8147 C   0  0  0

+    4.0381   -0.6925   -0.3604 C   0  0  0

+    4.0384    0.6914   -0.3600 C   0  0  0

+   -1.0239   -0.9145    0.0000 H   0  0  0

+    2.8814   -2.4162    0.0000 H   0  0  0

+    2.8825    2.4155    0.0000 H   0  0  0

+   -2.3926    1.4866    0.0000 H   0  0  0

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+   -3.9695   -1.0266    0.0000 H   0  0  0

+   -4.3837   -1.0136    0.0000 H   0  0  0

+   -3.6223   -2.2464    0.0000 H   0  0  0

+   -2.3895   -1.4850    0.0000 H   0  0  0

+    4.9296   -1.1973    0.0000 H   0  0  0

+    4.9302    1.1959    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

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+  9 13  1  0

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+ 11 16  2  0

+ 12 17  2  0

+  5  7  2  0

+ 16 17  1  0

+  1 18  1  0

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+ 14 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+56980-96-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 48                          1 V2000

+   -0.8127   -0.3313   -0.2680 C   0  0  0

+   -2.0100   -1.0647   -0.2818 C   0  0  0

+   -0.8511    1.0524   -0.3533 C   0  0  0

+    0.3777   -0.9740   -0.1661 O   0  0  0

+   -3.2330   -0.3909   -0.3816 C   0  0  0

+   -1.9793   -2.5296   -0.1926 C   0  0  0

+   -2.0612    1.7082   -0.4513 C   0  0  0

+    1.3926    0.0320   -0.1791 C   0  0  0

+   -3.2526    0.9891   -0.4657 C   0  0  0

+   -3.2669   -3.3125   -0.2077 C   0  0  0

+   -0.9176   -3.1099   -0.1066 O   0  0  0

+    2.7677   -0.6294   -0.0666 C   0  0  0

+   -4.4761    1.6658   -0.5661 N   0  0  0

+    3.8543    0.4476   -0.0806 C   0  0  0

+    2.8431   -1.3663    1.1555 O   0  0  0

+   -5.4363    1.4627    0.3576 C   0  0  0

+    5.1745   -0.1874    0.0275 N   0  0  0

+   -6.6533    2.0193    0.1981 N   0  0  0

+   -5.2045    0.7774    1.3349 O   0  0  0

+    6.1667    0.8957    0.0084 C   0  0  0

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+    6.0440    1.6767   -1.3016 C   0  0  0

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+    0.5784    0.6850    0.0000 H   0  0  0

+   -3.8091   -2.4207    0.0000 H   0  0  0

+   -4.1587   -3.8547    0.0000 H   0  0  0

+   -2.7247   -4.2043    0.0000 H   0  0  0

+    3.7503   -0.9813    0.0000 H   0  0  0

+   -4.3218    2.6980    0.0000 H   0  0  0

+    4.4106    1.3307    0.0000 H   0  0  0

+    3.0401    1.1006    0.0000 H   0  0  0

+    2.9493   -2.4046    0.0000 H   0  0  0

+    5.3720   -1.2122    0.0000 H   0  0  0

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+    5.8820    2.7078    0.0000 H   0  0  0

+    5.0129    1.5147    0.0000 H   0  0  0

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+    5.6498    2.8458    0.0000 H   0  0  0

+    4.9083    1.5695    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  4  8  1  0

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+  7  9  1  0

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+ 22 44  1  0

+ 22 45  1  0

+ 23 46  1  0

+ 23 47  1  0

+ 23 48  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+144-80-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+    0.5127   -0.4691   -0.0709 C   0  0  0

+   -1.1628   -1.0050   -0.1719 S   0  0  0

+    1.3232   -0.9274    0.9517 C   0  0  0

+    1.0157    0.4043   -1.0175 C   0  0  0

+   -2.0783    0.0652    0.6994 N   0  0  0

+   -1.5448   -0.8246   -1.5286 O   0  0  0

+   -1.2194   -2.2322    0.5423 O   0  0  0

+    2.6367   -0.5095    1.0337 C   0  0  0

+    2.3287    0.8264   -0.9413 C   0  0  0

+   -2.1006    1.3683    0.3561 C   0  0  0

+    3.1438    0.3725    0.0876 C   0  0  0

+   -2.9337    2.3422    1.1490 C   0  0  0

+   -1.4503    1.7572   -0.5908 O   0  0  0

+    4.4718    0.7976    0.1679 N   0  0  0

+    1.2261   -1.8637    0.0000 H   0  0  0

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+   -2.9585   -0.2685    0.0000 H   0  0  0

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+   -2.2184    2.9541    0.0000 H   0  0  0

+   -3.5456    3.0575    0.0000 H   0  0  0

+   -3.6490    1.7303    0.0000 H   0  0  0

+    5.1686    0.1647    0.0000 H   0  0  0

+    4.6715    1.7175    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  2  0

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+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+70458-92-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 46                          1 V2000

+    0.6139   -0.3586    0.0908 C   0  0  0

+    1.2508    0.8911   -0.0167 C   0  0  0

+    1.3606   -1.5136    0.1915 N   0  0  0

+   -0.7751   -0.4147    0.0885 C   0  0  0

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+    0.4947    2.0617   -0.1191 C   0  0  0

+    2.7001   -1.5131    0.1932 C   0  0  0

+    0.6593   -2.7951    0.3017 C   0  0  0

+   -1.5114    0.7537   -0.0190 C   0  0  0

+    3.4345   -0.3493    0.0926 C   0  0  0

+    3.3262    1.9896   -0.1102 O   0  0  0

+   -0.8693    1.9915   -0.1148 C   0  0  0

+    0.4287   -3.3722   -1.0964 C   0  0  0

+   -2.9029    0.6955   -0.0217 N   0  0  0

+    4.9034   -0.3905    0.0979 C   0  0  0

+   -1.6011    3.1228   -0.2133 F   0  0  0

+   -3.2999    0.0355    1.2281 C   0  0  0

+   -3.2855   -0.2026   -1.1181 C   0  0  0

+    5.6101    0.7534    0.0000 O   0  0  0

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+   -4.8145   -0.1745    1.2402 C   0  0  0

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+   -3.3293   -1.2356    0.0000 H   0  0  0

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+  1  2  2  0

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+ 22 40  1  0

+ 22 41  1  0

+ 24 42  1  0

+ 24 43  1  0

+ 24 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68-89-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 39                          1 V2000

+   -2.3792   -0.1097   -0.3888 N   0  0  0

+   -3.3185    0.9176   -0.2555 C   0  0  0

+   -1.3834   -0.3929    0.4752 C   0  0  0

+   -2.3084   -1.0324   -1.4407 N   0  0  0

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+   -4.5216    0.6803    0.3963 C   0  0  0

+   -0.6692   -1.5057   -0.0388 C   0  0  0

+   -1.1408    0.2000    1.5110 O   0  0  0

+   -1.2495   -1.8746   -1.2004 C   0  0  0

+   -3.2074   -1.0898   -2.5959 C   0  0  0

+   -3.9822    3.1885   -0.6466 C   0  0  0

+   -5.4472    1.6973    0.5262 C   0  0  0

+    0.4499   -2.1212    0.5608 N   0  0  0

+   -0.8130   -3.0168   -2.0813 C   0  0  0

+   -5.1771    2.9504    0.0081 C   0  0  0

+    1.8035   -1.7143    0.1757 C   0  0  0

+    0.2582   -3.1672    1.5685 C   0  0  0

+    2.1735   -0.0897    0.8928 S   0  0  0

+    1.8886   -0.0544    2.2845 O   0  0  0

+    3.3661    0.4621    0.3520 O   0  0  0

+    1.0911    0.8038    0.3040 O   0  0  0

+   11.9980    1.7326   -1.2460 Na  0  3  0

+   -2.1270    2.4297    0.0000 H   0  0  0

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+   -3.2685   -0.1321    0.0000 H   0  0  0

+   -4.1651   -1.1509    0.0000 H   0  0  0

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+    1.2021   -3.3402    0.0000 H   0  0  0

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+  7  9  2  0

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+ 16 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+ 17 38  1  0

+ 21 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+72869-86-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 43                          1 V2000

+   -0.1624    0.6814   -1.0716 N   0  0  0

+    0.1625   -0.6814   -1.0716 N   0  0  0

+    0.6645    1.5713   -0.4880 C   0  0  0

+   -0.6645   -1.5713   -0.4880 C   0  0  0

+    1.8029    1.1507    0.0950 O   0  0  0

+    0.3828    2.7533   -0.4880 O   0  0  0

+   -1.8029   -1.1507    0.0950 O   0  0  0

+   -0.3828   -2.7533   -0.4881 O   0  0  0

+    2.6939    2.1094    0.7238 C   0  0  0

+   -2.6939   -2.1094    0.7237 C   0  0  0

+    3.9041    1.3758    1.3052 C   0  0  0

+   -3.9041   -1.3758    1.3051 C   0  0  0

+    4.6094    0.6858    0.2400 O   0  0  0

+   -4.6094   -0.6858    0.2399 O   0  0  0

+    5.7158   -0.0320    0.5188 C   0  0  0

+   -5.7158    0.0320    0.5188 C   0  0  0

+    6.4297   -0.7303   -0.5592 C   0  0  0

+    6.1229   -0.1018    1.6619 O   0  0  0

+   -6.4297    0.7304   -0.5592 C   0  0  0

+   -6.1229    0.1017    1.6619 O   0  0  0

+    5.9249   -0.6439   -1.9766 C   0  0  0

+    7.5219   -1.4391   -0.2839 C   0  0  0

+   -5.9249    0.6440   -1.9765 C   0  0  0

+   -7.5219    1.4391   -0.2839 C   0  0  0

+   -1.0435    0.9133    0.0000 H   0  0  0

+    1.0436   -0.9133    0.0000 H   0  0  0

+    3.2180    2.8547    0.0000 H   0  0  0

+    1.9859    2.6829    0.0000 H   0  0  0

+   -3.2180   -2.8547    0.0000 H   0  0  0

+   -1.9859   -2.6829    0.0000 H   0  0  0

+    4.7602    1.6876    0.0000 H   0  0  0

+    3.9931    2.2826    0.0000 H   0  0  0

+   -4.7602   -1.6876    0.0000 H   0  0  0

+   -3.9931   -2.2826    0.0000 H   0  0  0

+    6.0786    0.2542    0.0000 H   0  0  0

+    5.0268   -0.4902    0.0000 H   0  0  0

+    5.7712   -1.5420    0.0000 H   0  0  0

+    7.4745   -2.3490    0.0000 H   0  0  0

+    8.3336   -1.0252    0.0000 H   0  0  0

+   -6.0786   -0.2541    0.0000 H   0  0  0

+   -5.0268    0.4903    0.0000 H   0  0  0

+   -5.7712    1.5421    0.0000 H   0  0  0

+   -7.4746    2.3490    0.0000 H   0  0  0

+   -8.3336    1.0251    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  7 10  1  0

+  9 11  1  0

+ 10 12  1  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 14 16  1  0

+ 15 17  1  0

+ 15 18  2  0

+ 16 19  1  0

+ 16 20  2  0

+ 17 21  1  0

+ 17 22  2  0

+ 19 23  1  0

+ 19 24  2  0

+  1 25  1  0

+  2 26  1  0

+  9 27  1  0

+  9 28  1  0

+ 10 29  1  0

+ 10 30  1  0

+ 11 31  1  0

+ 11 32  1  0

+ 12 33  1  0

+ 12 34  1  0

+ 21 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+ 23 42  1  0

+ 24 43  1  0

+ 24 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1649-18-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 48                          1 V2000

+   -4.2000   -0.3885   -0.6537 N   0  0  0

+   -5.4900    0.0345   -0.3553 C   0  0  0

+   -3.8836   -1.4721    0.2848 C   0  0  0

+   -3.3044    0.7293   -0.3317 C   0  0  0

+   -6.0652    1.0650   -1.0915 C   0  0  0

+   -6.1625   -0.5509    0.6239 N   0  0  0

+   -2.4298   -1.9073    0.0965 C   0  0  0

+   -1.8507    0.2942   -0.5200 C   0  0  0

+   -7.3498    1.4759   -0.7838 C   0  0  0

+   -7.3888   -0.1798    0.9392 C   0  0  0

+   -1.5343   -0.7895    0.4185 N   0  0  0

+   -8.0183    0.8400    0.2537 C   0  0  0

+   -0.1709   -1.2365    0.1031 C   0  0  0

+    0.8194   -0.1132    0.4169 C   0  0  0

+    2.2394   -0.5788    0.0884 C   0  0  0

+    3.2148    0.5276    0.3975 C   0  0  0

+    4.6526    0.3259    0.1659 C   0  0  0

+    2.8138    1.5843    0.8371 O   0  0  0

+    5.5612    1.3513    0.4519 C   0  0  0

+    5.1191   -0.8941   -0.3358 C   0  0  0

+    6.9068    1.1557    0.2332 C   0  0  0

+    6.4677   -1.0767   -0.5500 C   0  0  0

+    7.3623   -0.0546   -0.2695 C   0  0  0

+    8.6835   -0.2401   -0.4818 F   0  0  0

+   -4.8977   -1.5661    0.0000 H   0  0  0

+   -3.9845   -2.4856    0.0000 H   0  0  0

+   -2.8900    1.6596    0.0000 H   0  0  0

+   -4.1741    1.2593    0.0000 H   0  0  0

+   -5.4203    1.8533    0.0000 H   0  0  0

+   -2.8442   -2.8376    0.0000 H   0  0  0

+   -1.5601   -2.4372    0.0000 H   0  0  0

+   -0.8366    0.3882    0.0000 H   0  0  0

+   -1.7498    1.3077    0.0000 H   0  0  0

+   -7.5774    2.4686    0.0000 H   0  0  0

+   -8.0099   -0.9870    0.0000 H   0  0  0

+   -9.0283    0.9707    0.0000 H   0  0  0

+   -0.6158   -2.1527    0.0000 H   0  0  0

+    0.6769   -1.8009    0.0000 H   0  0  0

+    1.2643    0.8029    0.0000 H   0  0  0

+   -0.0284    0.4512    0.0000 H   0  0  0

+    1.7945   -1.4949    0.0000 H   0  0  0

+    3.0872   -1.1432    0.0000 H   0  0  0

+    5.2113    2.3078    0.0000 H   0  0  0

+    4.4866   -1.6923    0.0000 H   0  0  0

+    7.5453    1.9492    0.0000 H   0  0  0

+    6.8252   -2.0304    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  9 12  2  0

+ 11 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+ 16 18  2  0

+ 17 19  1  0

+ 17 20  2  0

+ 19 21  2  0

+ 20 22  1  0

+ 21 23  1  0

+ 23 24  1  0

+  8 11  1  0

+ 10 12  1  0

+ 22 23  2  0

+  3 25  1  0

+  3 26  1  0

+  4 27  1  0

+  4 28  1  0

+  5 29  1  0

+  7 30  1  0

+  7 31  1  0

+  8 32  1  0

+  8 33  1  0

+  9 34  1  0

+ 10 35  1  0

+ 12 36  1  0

+ 13 37  1  0

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+ 14 39  1  0

+ 14 40  1  0

+ 15 41  1  0

+ 15 42  1  0

+ 19 43  1  0

+ 20 44  1  0

+ 21 45  1  0

+ 22 46  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+107-68-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+    0.4619   -0.8157   -0.0090 C   0  0  0

+   -1.1129    0.0844    0.0010 S   0  0  0

+    1.6205    0.1834    0.0019 C   0  0  0

+   -1.3461    0.7179    1.2515 O   0  0  0

+   -1.3462    0.7451   -1.2353 O   0  0  0

+   -2.1494   -1.0300   -0.0111 O   0  0  0

+    2.8959   -0.5455   -0.0062 N   0  0  0

+    3.9606    0.4665    0.0048 C   0  0  0

+   -0.1895   -1.7043    0.0000 H   0  0  0

+    1.2711   -1.5634    0.0000 H   0  0  0

+    2.2718    1.0720    0.0000 H   0  0  0

+    0.8113    0.9310    0.0000 H   0  0  0

+   -2.8997   -1.8367    0.0000 H   0  0  0

+    3.0282   -1.6393    0.0000 H   0  0  0

+    4.7196   -0.3321    0.0000 H   0  0  0

+    4.7592    1.2255    0.0000 H   0  0  0

+    3.2016    1.2651    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  2  0

+  5  2  2  0

+  6  2  1  0

+  7  3  1  0

+  8  7  1  0

+  1  9  1  0

+  1 10  1  0

+  3 11  1  0

+  3 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+579-66-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+    1.2024    0.1841   -0.2330 C   0  0  0

+    0.0001   -0.5021   -0.3456 C   0  0  0

+    1.1994    1.5468   -0.0068 C   0  0  0

+    2.5086   -0.5580   -0.3513 C   0  0  0

+   -1.2018    0.1850   -0.2302 C   0  0  0

+   -0.0005   -1.8800   -0.5747 N   0  0  0

+    0.0014    2.2275    0.1075 C   0  0  0

+    3.0055   -0.9413    1.0441 C   0  0  0

+   -1.1976    1.5472   -0.0040 C   0  0  0

+   -2.5088   -0.5554   -0.3521 C   0  0  0

+   -3.0085   -0.9407    1.0417 C   0  0  0

+    2.0920    2.0676    0.0000 H   0  0  0

+    3.4449   -0.1207    0.0000 H   0  0  0

+    2.5498    0.4746    0.0000 H   0  0  0

+   -0.8957   -2.3963    0.0000 H   0  0  0

+    0.8942   -2.3971    0.0000 H   0  0  0

+    0.0017    3.2609    0.0000 H   0  0  0

+    2.3743   -1.7596    0.0000 H   0  0  0

+    3.8238   -1.5725    0.0000 H   0  0  0

+    3.6367   -0.1230    0.0000 H   0  0  0

+   -2.0898    2.0686    0.0000 H   0  0  0

+   -2.5491    0.4772    0.0000 H   0  0  0

+   -3.4449   -0.1176    0.0000 H   0  0  0

+   -3.6395   -0.1223    0.0000 H   0  0  0

+   -3.8269   -1.5717    0.0000 H   0  0  0

+   -2.3775   -1.7591    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+ 10 11  1  0

+  7  9  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+612-24-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.4325    0.8414    0.0027 C   0  0  0

+    0.1368   -0.5231    0.0003 C   0  0  0

+    1.7646    1.2606    0.0027 C   0  0  0

+   -0.6253    1.8066   -0.0009 C   0  0  0

+    1.1608   -1.4476   -0.0020 C   0  0  0

+   -1.2721   -0.9767    0.0007 N   0  3  0

+    2.7785    0.3255    0.0004 C   0  0  0

+   -1.4644    2.5723   -0.0037 N   0  0  0

+    2.4782   -1.0253   -0.0019 C   0  0  0

+   -1.5285   -2.1674   -0.0014 O   0  0  0

+   -2.1750   -0.1593    0.0031 O   0  5  0

+    1.9911    2.2732    0.0000 H   0  0  0

+    0.9424   -2.4619    0.0000 H   0  0  0

+    3.7686    0.6356    0.0000 H   0  0  0

+    3.2446   -1.7247    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  3  0

+  5  9  2  0

+  6 10  2  0

+  6 11  1  0

+  7  9  1  0

+  3 12  1  0

+  5 13  1  0

+  7 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4539-51-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+    0.3298   -0.5343   -0.0011 C   0  0  0

+   -1.1441   -0.4856   -0.0006 C   0  0  0

+    0.7720    0.7974   -0.0004 C   0  0  0

+    1.2530   -1.5784    0.0029 C   0  0  0

+   -1.4976    0.8718    0.0004 C   0  0  0

+   -2.1352   -1.4643   -0.0014 C   0  0  0

+   -0.3366    1.6253    0.0005 N   0  0  0

+    2.1368    1.0635   -0.0003 C   0  0  0

+    2.6015   -1.3018    0.0011 C   0  0  0

+   -2.8433    1.2256    0.0010 C   0  0  0

+   -3.4629   -1.0942   -0.0011 C   0  0  0

+    3.0456    0.0187   -0.0009 C   0  0  0

+   -3.8140    0.2470    0.0007 C   0  0  0

+    4.4156    0.2903   -0.0007 N   0  0  0

+    0.9226   -2.5679    0.0000 H   0  0  0

+   -1.8734   -2.4742    0.0000 H   0  0  0

+   -0.3023    2.6680    0.0000 H   0  0  0

+    2.4760    2.0500    0.0000 H   0  0  0

+    3.2928   -2.0831    0.0000 H   0  0  0

+   -3.1177    2.2321    0.0000 H   0  0  0

+   -4.2064   -1.8260    0.0000 H   0  0  0

+   -4.8214    0.5179    0.0000 H   0  0  0

+    5.1029   -0.4945    0.0000 H   0  0  0

+    4.7516    1.2779    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+ 10 13  2  0

+ 12 14  1  0

+  5  7  1  0

+  9 12  1  0

+ 11 13  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4403-61-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+   -0.0999    0.1863    0.0016 C   0  0  0

+   -0.9855   -0.8067   -0.0010 C   0  0  0

+    1.3022   -0.1048    0.0004 C   0  0  0

+   -0.5724    1.6173   -0.0007 C   0  0  0

+   -2.4610   -0.5004    0.0002 C   0  0  0

+    2.4145   -0.3357   -0.0005 N   0  0  0

+   -0.6488   -1.8265    0.0000 H   0  0  0

+    0.4474    1.9540    0.0000 H   0  0  0

+   -0.9091    2.6371    0.0000 H   0  0  0

+   -1.5922    1.2806    0.0000 H   0  0  0

+   -2.2427    0.5512    0.0000 H   0  0  0

+   -3.5126   -0.2821    0.0000 H   0  0  0

+   -2.6793   -1.5520    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  3  0

+  2  7  1  0

+  4  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110021-94-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 48                          1 V2000

+    1.7645    0.9274   -0.7272 C   0  0  0

+    2.3731   -0.2787   -0.2992 C   0  0  0

+    2.3398    2.1425   -0.2908 C   0  0  0

+    0.6604    0.9161   -1.5401 N   0  0  0

+    3.5568   -0.2073    0.5657 C   0  0  0

+    1.8671   -1.5148   -0.6858 C   0  0  0

+    3.4850    2.1210    0.5448 C   0  0  0

+    1.7848    3.3723   -0.6788 C   0  0  0

+   -0.6195    0.8941   -0.9799 C   0  0  0

+    4.0399    0.9697    0.9337 N   0  0  0

+    4.1761   -1.4067    1.0016 C   0  0  0

+    2.5045   -2.6933   -0.2370 C   0  0  0

+    4.0397    3.3446    0.9667 C   0  0  0

+    2.3509    4.5360   -0.2493 C   0  0  0

+   -1.7389    0.8827   -1.8040 C   0  0  0

+   -0.7735    0.8780    0.4011 C   0  0  0

+    3.6836   -2.6047    0.6259 C   0  0  0

+    2.0341   -3.8794   -0.5969 N   0  0  0

+    3.4754    4.5196    0.5713 C   0  0  0

+   -3.0027    0.8610   -1.2506 C   0  0  0

+   -2.0379    0.8563    0.9542 C   0  0  0

+    2.5411   -4.8169   -0.2400 N   0  3  0

+   -3.1565    0.8507    0.1305 C   0  0  0

+    3.0481   -5.7545    0.1170 N   0  5  0

+   -4.4372    0.8287    0.6911 N   0  0  0

+   -5.4595   -0.4343    0.3713 S   0  0  0

+   -4.6682   -1.8306    1.2166 C   0  0  0

+   -6.6598   -0.0405    1.0219 O   0  0  0

+   -5.3726   -0.5600   -1.0415 O   0  0  0

+    0.6473    1.8716    0.0000 H   0  0  0

+    0.9129   -1.5660    0.0000 H   0  0  0

+    0.8293    3.3861    0.0000 H   0  0  0

+    5.1308   -1.3653    0.0000 H   0  0  0

+    4.9952    3.3552    0.0000 H   0  0  0

+    1.8500    5.3498    0.0000 H   0  0  0

+   -1.7520    1.8382    0.0000 H   0  0  0

+   -0.7156   -0.0758    0.0000 H   0  0  0

+    4.2449   -3.3780    0.0000 H   0  0  0

+    3.9901    5.3247    0.0000 H   0  0  0

+   -3.0428    1.8158    0.0000 H   0  0  0

+   -2.0273   -0.0992    0.0000 H   0  0  0

+   -4.8561    1.6876    0.0000 H   0  0  0

+   -5.4996   -2.3018    0.0000 H   0  0  0

+   -4.1970   -2.6620    0.0000 H   0  0  0

+   -3.8368   -1.3594    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+  9 16  2  0

+ 11 17  2  0

+ 12 18  1  0

+ 13 19  2  0

+ 15 20  2  0

+ 16 21  1  0

+ 18 22  2  0

+ 20 23  1  0

+ 22 24  2  0

+ 23 25  1  0

+ 25 26  1  0

+ 26 27  1  0

+ 26 28  2  0

+ 26 29  2  0

+  7 10  2  0

+ 12 17  1  0

+ 14 19  1  0

+ 21 23  2  0

+  4 30  1  0

+  6 31  1  0

+  8 32  1  0

+ 11 33  1  0

+ 13 34  1  0

+ 14 35  1  0

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+ 20 40  1  0

+ 21 41  1  0

+ 25 42  1  0

+ 27 43  1  0

+ 27 44  1  0

+ 27 45  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+85-22-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.0004   -1.7564    0.0936 C   0  0  0

+   -1.1980   -1.0653    0.0709 C   0  0  0

+    1.1978   -1.0656    0.0701 C   0  0  0

+   -0.0008   -3.2623    0.1502 C   0  0  0

+   -1.1981    0.3182    0.0242 C   0  0  0

+   -2.8356   -2.0103    0.1030 Br  0  0  0

+    1.1985    0.3174    0.0244 C   0  0  0

+    2.8350   -2.0114    0.1011 Br  0  0  0

+   -0.0048   -3.8261   -1.2721 C   0  0  0

+    0.0002    1.0095    0.0008 C   0  0  0

+   -2.8358    1.2631   -0.0081 Br  0  0  0

+    2.8366    1.2617   -0.0065 Br  0  0  0

+    0.0006    2.8994   -0.0636 Br  0  0  0

+    0.8955   -3.7856    0.0000 H   0  0  0

+    0.8993   -2.7457    0.0000 H   0  0  0

+   -1.0426   -3.8187    0.0000 H   0  0  0

+   -0.0122   -4.8639    0.0000 H   0  0  0

+    1.0330   -3.8335    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

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+  3  8  1  0

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+  5 11  1  0

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+ 10 13  1  0

+  7 10  1  0

+  4 14  1  0

+  4 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+599-79-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 44                          1 V2000

+   -2.7934    1.2323    0.3225 C   0  0  0

+   -4.5228    1.1936    0.6573 S   0  0  0

+   -2.2788    2.1909   -0.5330 C   0  0  0

+   -1.9555    0.3077    0.9207 C   0  0  0

+   -5.2238    0.2061   -0.4723 N   0  0  0

+   -4.6606    0.5177    1.8997 O   0  0  0

+   -5.0000    2.5021    0.3755 O   0  0  0

+   -0.9264    2.2277   -0.7994 C   0  0  0

+   -0.6005    0.3322    0.6637 C   0  0  0

+   -4.8385   -1.1262   -0.5655 C   0  0  0

+   -0.0746    1.2937   -0.2030 C   0  0  0

+   -5.4313   -1.9502   -1.5166 C   0  0  0

+   -3.9066   -1.5984    0.2482 N   0  0  0

+    1.2674    1.3240   -0.4625 N   0  0  0

+   -5.0384   -3.2741   -1.5984 C   0  0  0

+   -3.5123   -2.8563    0.1927 C   0  0  0

+    2.0507    0.4605    0.0896 N   0  0  0

+   -4.0623   -3.7310   -0.7231 C   0  0  0

+    3.3912    0.4908   -0.1695 C   0  0  0

+    4.2382   -0.4426    0.4272 C   0  0  0

+    3.9150    1.4557   -1.0391 C   0  0  0

+    5.6051   -0.4064    0.1588 C   0  0  0

+    5.2656    1.4906   -1.3036 C   0  0  0

+    6.1192    0.5694   -0.7102 C   0  0  0

+    6.5083   -1.3894    0.7847 C   0  0  0

+    7.4479    0.6089   -0.9746 O   0  0  0

+    6.0364   -2.2397    1.7174 O   0  0  0

+    7.6782   -1.4329    0.4594 O   0  0  0

+   -2.7742    2.9940    0.0000 H   0  0  0

+   -2.3301   -0.5584    0.0000 H   0  0  0

+   -6.1541    0.3638    0.0000 H   0  0  0

+   -0.5571    3.0961    0.0000 H   0  0  0

+   -0.1120   -0.4751    0.0000 H   0  0  0

+   -6.3617   -1.7928    0.0000 H   0  0  0

+   -5.7535   -3.8897    0.0000 H   0  0  0

+   -2.5765   -2.9775    0.0000 H   0  0  0

+   -3.7962   -4.6363    0.0000 H   0  0  0

+    3.8675   -1.3104    0.0000 H   0  0  0

+    3.4221    2.2603    0.0000 H   0  0  0

+    5.6320    2.3602    0.0000 H   0  0  0

+    8.3911    0.6369    0.0000 H   0  0  0

+    5.5785   -3.0648    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 18  1  0

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+ 18 37  1  0

+ 20 38  1  0

+ 21 39  1  0

+ 23 40  1  0

+ 26 41  1  0

+ 27 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+116-85-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.9310    0.7465    0.0468 C   0  0  0

+   -0.9597   -0.6649    0.0469 C   0  0  0

+    0.3545    1.4504    0.1907 C   0  0  0

+   -2.1229    1.4624   -0.0957 C   0  0  0

+    0.2980   -1.4204    0.1905 C   0  0  0

+   -2.1775   -1.3313   -0.0899 C   0  0  0

+    1.6147    0.6931    0.0264 C   0  0  0

+    0.3799    2.6401    0.4413 O   0  0  0

+   -3.3320    0.7749   -0.2368 C   0  0  0

+   -2.1061    2.8489   -0.0975 N   0  0  0

+    1.5870   -0.7135    0.0263 C   0  0  0

+    0.2761   -2.6099    0.4413 O   0  0  0

+   -3.3584   -0.5997   -0.2265 C   0  0  0

+   -2.2140   -2.6868   -0.0906 O   0  0  0

+    2.8260    1.3592   -0.1286 C   0  0  0

+    2.7713   -1.4269   -0.1285 C   0  0  0

+    3.9948    0.6345   -0.2812 C   0  0  0

+    3.9675   -0.7486   -0.2818 C   0  0  0

+   -4.2264    1.3068    0.0000 H   0  0  0

+   -1.1987    3.3582    0.0000 H   0  0  0

+   -3.0009    3.3801    0.0000 H   0  0  0

+   -4.2723   -1.0972    0.0000 H   0  0  0

+   -2.2420   -3.7270    0.0000 H   0  0  0

+    2.8532    2.3994    0.0000 H   0  0  0

+    2.7576   -2.4674    0.0000 H   0  0  0

+    4.9090    1.1316    0.0000 H   0  0  0

+    4.8614   -1.2812    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 17 26  1  0

+ 18 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106-88-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.1859   -0.0636   -0.5307 C   0  0  0

+   -1.4839   -0.6779   -0.0027 C   0  0  0

+   -1.1675    0.7053    0.1674 O   0  0  0

+    0.9636   -0.4062    0.4191 C   0  0  0

+    2.2616    0.2081   -0.1088 C   0  0  0

+    0.3028    0.8818    0.0000 H   0  0  0

+   -2.5481   -0.6752    0.0000 H   0  0  0

+   -1.2519   -1.7165    0.0000 H   0  0  0

+    0.3899   -1.3025    0.0000 H   0  0  0

+    1.6667   -1.2050    0.0000 H   0  0  0

+    2.7168   -0.7538    0.0000 H   0  0  0

+    3.2235    0.6633    0.0000 H   0  0  0

+    1.8064    1.1700    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

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+  1  6  1  0

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+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5857-92-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+    1.8019    0.6002   -0.0068 C   0  0  0

+    0.4295    0.8186   -0.1217 N   0  0  0

+    2.4153   -0.3874   -0.7674 C   0  0  0

+    2.5596    1.3745    0.8651 C   0  0  0

+   -0.4025   -0.0862    0.2695 N   0  3  0

+    3.7809   -0.6010   -0.6496 C   0  0  0

+    3.9192    1.1584    0.9793 C   0  0  0

+   -1.7266    0.0813    0.0665 C   0  0  0

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+    4.4015   -1.5932   -1.4121 N   0  0  0

+   -2.6342   -0.8997    0.4902 C   0  0  0

+   -2.2024    1.2411   -0.5647 C   0  0  0

+    6.0145   -0.0587    0.3566 C   0  0  0

+   -3.9903   -0.7177    0.2769 C   0  0  0

+   -3.5548    1.4068   -0.7693 C   0  0  0

+   -4.4480    0.4343   -0.3548 C   0  0  0

+   -4.8997   -1.6917    0.6968 N   0  0  0

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+   -1.5990    2.0321    0.0000 H   0  0  0

+    5.8610   -1.0417    0.0000 H   0  0  0

+    6.9975   -0.2122    0.0000 H   0  0  0

+    6.1680    0.9243    0.0000 H   0  0  0

+   -3.8987    2.3403    0.0000 H   0  0  0

+   -5.8689   -1.4673    0.0000 H   0  0  0

+   -4.6094   -2.6433    0.0000 H   0  0  0

+   -5.7964    1.6134    0.0000 H   0  0  0

+   -6.9115    0.7555    0.0000 H   0  0  0

+   -6.0536   -0.3596    0.0000 H   0  0  0

+  1  2  1  0

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+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99520-59-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 40                          1 V2000

+    0.0422   -0.3491   -0.0012 C   0  0  0

+   -1.2921   -0.7131   -0.0011 C   0  0  0

+    0.4983    1.0301   -0.0007 C   0  0  0

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+    5.9635   -0.1740    0.0017 O   0  0  0

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+    1.5007   -3.3361    0.0000 H   0  0  0

+   -0.8050   -4.0316    0.0000 H   0  0  0

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+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 22 34  1  0

+ 23 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4559-64-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.2728    0.6619   -0.0048 C   0  0  0

+   -1.4507   -0.7968   -0.0015 C   0  0  0

+   -0.0519    1.1861   -0.0052 N   0  0  0

+   -2.4159    1.4877   -0.0017 C   0  0  0

+   -0.3917   -1.5991    0.0012 N   0  0  0

+   -2.7589   -1.3238   -0.0006 C   0  0  0

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+   -4.7794    1.7467    0.0078 N   0  0  0

+    1.9761   -1.8969    0.0031 C   0  0  0

+   -5.1155   -1.0071   -0.0021 N   0  0  0

+    3.3793    0.0563    0.0009 C   0  0  0

+    3.2096   -1.3297    0.0022 C   0  0  0

+    4.9867    0.7119    0.0010 Cl  0  0  0

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+ 13 23  1  0

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+ 14 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+141-38-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 79 79                          1 V2000

+   -4.4892   -0.2001    0.7539 C   0  0  0

+   -5.7577   -0.7189    0.0738 C   0  0  0

+   -5.2094   -1.3341    1.2413 O   0  0  0

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+ 29 78  1  0

+ 29 79  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+505-60-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    0.0000   -0.9740    0.0000 S   0  0  0

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+  5 14  1  0

+  5 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3025-77-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+    2.8745   -0.4033   -0.1616 C   0  0  0

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+ 15 31  1  0

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+ 17 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146177-60-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+    0.5072   -0.7146   -0.0015 C   0  0  0

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+ 17 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68-04-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 20                          1 V2000

+   -5.5736    0.2857    0.2135 C   0  0  0

+   -6.4732    1.2579    0.9793 C   0  0  0

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+   -7.7193    1.2309   -1.0352 O   0  0  0

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+   -3.7969   -1.4106   -0.7979 O   0  0  0

+    6.7666   -0.2748    0.2486 Na  0  3  0

+   15.4161    0.0963    0.0305 Na  0  3  0

+   24.0657    0.4674   -0.1875 Na  0  3  0

+   -5.6913    1.5724    0.0000 H   0  0  0

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+  9 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+60504-57-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 76 80                          1 V2000

+   -0.4957    1.6694   -0.3017 C   0  0  0

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+ 41 75  1  0

+ 41 76  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+119-61-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.0375   -1.0844   -0.0527 C   0  0  0

+   -0.0791   -2.2975   -0.1165 O   0  0  0

+    1.2664   -0.3899   -0.0352 C   0  0  0

+   -1.2909   -0.3040    0.0011 C   0  0  0

+    2.0392   -0.3777    1.1281 C   0  0  0

+    1.7347    0.2528   -1.1838 C   0  0  0

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+   -1.2503    1.0744    0.2248 C   0  0  0

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+    2.9526    0.8991   -1.1603 C   0  0  0

+   -3.6884   -0.2071   -0.1137 C   0  0  0

+   -2.4241    1.7964    0.2743 C   0  0  0

+    3.7106    0.9120   -0.0022 C   0  0  0

+   -3.6405    1.1586    0.1030 C   0  0  0

+    2.2983   -1.3783    0.0000 H   0  0  0

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+   -4.6019   -0.6906    0.0000 H   0  0  0

+   -2.3887    2.8293    0.0000 H   0  0  0

+    4.6251    1.3935    0.0000 H   0  0  0

+   -4.5154    1.7089    0.0000 H   0  0  0

+  2  1  2  0

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+ 13 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7390-93-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 47                          1 V2000

+    0.7503    0.7476    0.1897 C   0  0  0

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+   -1.6102   -2.1325    0.3386 C   0  0  0

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+    4.1352    2.3583    0.2870 C   0  0  0

+   -3.4218    0.0667   -0.0893 C   0  0  0

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+ 24 42  1  0

+ 25 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109-64-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.0000    0.0971    0.0000 C   0  0  0

+   -1.2492    0.9804    0.0000 C   0  0  0

+    1.2492    0.9804    0.0000 C   0  0  0

+   -2.8545   -0.1547    0.0000 Br  0  0  0

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+   -0.8731   -0.8809    0.0000 H   0  0  0

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+   -0.3761    1.9584    0.0000 H   0  0  0

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+  1  2  1  0

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+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+14882-94-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 50 52                          1 V2000

+   -1.0634    0.9607    0.0075 C   0  0  0

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+    0.1068    1.6756   -0.2257 C   0  0  0

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+ 25 48  1  0

+ 26 49  1  0

+ 26 50  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+79660-72-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 46                          1 V2000

+    0.7020    0.0285    0.1291 C   0  0  0

+    1.3622   -1.1987   -0.0630 C   0  0  0

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+   -1.4033   -1.1172   -0.0476 C   0  0  0

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+   -2.7976   -1.0872   -0.0411 N   0  0  0

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+ 24 41  1  0

+ 26 42  1  0

+ 26 43  1  0

+ 26 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88598-57-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+    0.5450   -0.0156   -0.0001 C   0  0  0

+   -0.7500    0.5316    0.0114 C   0  0  0

+    1.6673    0.8375    0.0074 C   0  0  0

+    0.7139   -1.4180   -0.0250 C   0  0  0

+   -1.8726   -0.3264    0.0030 C   0  0  0

+   -0.9154    1.9346    0.0307 C   0  0  0

+    2.9564    0.2807   -0.0053 C   0  0  0

+    1.4741    2.2412    0.0272 C   0  0  0

+    2.0085   -1.9325   -0.0353 C   0  0  0

+   -0.4291   -2.2546   -0.0381 C   0  0  0

+   -3.1504    0.2379    0.0143 C   0  0  0

+   -1.6750   -1.7287   -0.0169 C   0  0  0

+    0.2288    2.7691    0.0383 C   0  0  0

+   -2.2104    2.4592    0.0413 C   0  0  0

+    3.1128   -1.0874   -0.0207 C   0  0  0

+    4.1241    1.2328   -0.0094 C   0  0  0

+   -3.3012    1.6114    0.0326 C   0  0  0

+   -4.3449   -0.6369    0.0061 N   0  3  0

+    4.4718   -1.7418   -0.0242 C   0  0  0

+    5.4067    0.5157    0.4056 C   0  0  0

+   -5.2659   -0.4028   -0.7558 O   0  0  0

+   -4.4066   -1.5905    0.7613 O   0  5  0

+    5.5491   -0.7481   -0.4511 C   0  0  0

+    2.3114    2.8821    0.0000 H   0  0  0

+    2.1530   -2.9770    0.0000 H   0  0  0

+   -0.3068   -3.3019    0.0000 H   0  0  0

+   -2.5107   -2.3716    0.0000 H   0  0  0

+    0.1082    3.8166    0.0000 H   0  0  0

+   -2.3553    3.5036    0.0000 H   0  0  0

+    4.7499    2.0814    0.0000 H   0  0  0

+    3.3606    1.9600    0.0000 H   0  0  0

+   -4.2722    2.0224    0.0000 H   0  0  0

+    3.8989   -2.6270    0.0000 H   0  0  0

+    5.2782   -2.4211    0.0000 H   0  0  0

+    6.4563    0.4155    0.0000 H   0  0  0

+    5.7208    1.5222    0.0000 H   0  0  0

+    6.0859   -1.6556    0.0000 H   0  0  0

+    6.5489   -0.4133    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+ 19 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+ 23 37  1  0

+ 23 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142438-57-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.3296    0.1607   -0.2974 C   0  0  0

+    0.6600   -0.9959   -0.0684 C   0  0  0

+    0.1639   -0.6519   -1.3638 O   0  0  0

+    0.4787    1.4223   -0.1282 C   0  0  0

+   -1.7754    0.1379    0.1271 C   0  0  0

+    1.9924   -0.2889    0.2298 C   0  0  0

+    0.3237   -2.3101    0.6393 C   0  0  0

+    1.7475    1.1369    0.1616 O   0  0  0

+    0.0357    2.5409   -0.2400 O   0  0  0

+   -2.6025   -0.8015   -0.3578 O   0  0  0

+   -2.1901    0.9652    0.9039 O   0  0  0

+    2.4800   -0.6668    1.6299 C   0  0  0

+    2.9699   -0.6642   -0.7427 O   0  0  0

+   -3.9955   -0.8236    0.0512 C   0  0  0

+   -0.6212   -2.0683    0.0000 H   0  0  0

+    0.0819   -3.2550    0.0000 H   0  0  0

+    1.2686   -2.5519    0.0000 H   0  0  0

+    1.8825   -1.4377    0.0000 H   0  0  0

+    3.2509   -1.2643    0.0000 H   0  0  0

+    3.0775    0.1041    0.0000 H   0  0  0

+    3.8805   -1.0138    0.0000 H   0  0  0

+   -4.0110    0.1517    0.0000 H   0  0  0

+   -4.9708   -0.8391    0.0000 H   0  0  0

+   -3.9800   -1.7989    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+  2  7  1  0

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+ 12 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105467-67-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+   -0.8494    0.1390   -0.0036 C   0  0  0

+   -2.1391   -0.5601   -0.0031 C   0  0  0

+   -0.8368    1.5571    0.0002 C   0  0  0

+    0.3536   -0.5617   -0.0019 C   0  0  0

+   -3.3252    0.2066    0.0011 C   0  0  0

+   -2.2119   -1.9534   -0.0063 C   0  0  0

+    0.3159    2.2183    0.0003 N   0  0  0

+   -2.0659    2.2627    0.0044 C   0  0  0

+    1.5387    0.1720   -0.0020 C   0  0  0

+   -3.2493    1.6186    0.0053 C   0  0  0

+   -4.5679   -0.4508    0.0016 C   0  0  0

+   -3.4400   -2.5757   -0.0053 C   0  0  0

+    1.4877    1.5885   -0.0035 C   0  0  0

+    2.8416   -0.5016    0.0004 C   0  0  0

+   -4.6111   -1.8304   -0.0021 C   0  0  0

+   -5.7201    0.2678    0.0061 O   0  0  0

+    2.6906    2.3387   -0.0033 C   0  0  0

+    4.0138    0.2869    0.0008 C   0  0  0

+    2.9454   -1.8932    0.0027 C   0  0  0

+    3.8984    1.7411   -0.0071 C   0  0  0

+    5.2643   -0.3431    0.0030 C   0  0  0

+    4.1798   -2.4794    0.0053 C   0  0  0

+    5.3343   -1.7065    0.0048 C   0  0  0

+    0.3677   -1.6080    0.0000 H   0  0  0

+   -1.3349   -2.5242    0.0000 H   0  0  0

+   -2.0540    3.3090    0.0000 H   0  0  0

+   -4.1342    2.1771    0.0000 H   0  0  0

+   -3.4911   -3.6209    0.0000 H   0  0  0

+   -5.5362   -2.3195    0.0000 H   0  0  0

+   -6.6080    0.8215    0.0000 H   0  0  0

+    2.6393    3.3838    0.0000 H   0  0  0

+    2.0823   -2.4849    0.0000 H   0  0  0

+    4.7648    2.3278    0.0000 H   0  0  0

+    6.1409    0.2283    0.0000 H   0  0  0

+    4.2564   -3.5230    0.0000 H   0  0  0

+    6.2697   -2.1755    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+57-27-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 44                          1 V2000

+    0.4986    0.7556   -0.7284 C   0  0  2

+   -0.1998   -0.4052   -0.0647 C   0  0  0

+    1.5459    1.2744    0.2293 C   0  0  2

+   -0.6911    1.6558   -1.0332 C   0  0  1

+    1.2077    0.2294   -1.9800 C   0  0  0

+   -1.5055   -0.4150   -0.5400 C   0  0  0

+    0.3193   -1.2475    0.8882 C   0  0  0

+    2.4276    0.1075    0.6472 C   0  0  1

+    0.9698    2.0526    1.3532 C   0  0  0

+   -1.7014    0.6353   -1.3702 O   0  0  0

+   -1.2468    2.2766    0.2536 C   0  0  2

+    2.1461   -0.8946   -1.5131 C   0  0  0

+   -2.3541   -1.4265   -0.0806 C   0  0  0

+    1.7118   -1.0145    1.3779 C   0  0  0

+   -0.5299   -2.2459    1.3314 C   0  0  0

+    3.1227   -0.4048   -0.5416 N   0  0  0

+   -0.2442    2.5043    1.3247 C   0  0  0

+   -2.3054    1.4599    0.7579 O   0  0  0

+   -1.8250   -2.3245    0.8449 C   0  0  0

+   -3.6382   -1.5294   -0.5167 O   0  0  0

+    3.9040   -1.5696   -0.1045 C   0  0  0

+    2.3252    1.8572    0.0000 H   0  0  0

+   -0.0319    2.3716    0.0000 H   0  0  0

+    2.1503    0.4711    0.0000 H   0  0  0

+    1.3950    1.1843    0.0000 H   0  0  0

+    3.1116    0.7997    0.0000 H   0  0  0

+    1.5547    2.8303    0.0000 H   0  0  0

+   -1.6615    3.1569    0.0000 H   0  0  0

+    1.3534   -1.4590    0.0000 H   0  0  0

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+    1.6352   -1.9846    0.0000 H   0  0  0

+    2.6345   -1.3237    0.0000 H   0  0  0

+   -0.0950   -3.1164    0.0000 H   0  0  0

+   -0.1796    3.4753    0.0000 H   0  0  0

+   -3.0759    0.8655    0.0000 H   0  0  0

+   -2.2820   -3.1836    0.0000 H   0  0  0

+   -4.6082   -1.6071    0.0000 H   0  0  0

+    3.0959   -2.1117    0.0000 H   0  0  0

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+    4.7121   -1.0275    0.0000 H   0  0  0

+  1  2  1  0

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+ 18 35  1  0

+ 19 36  1  0

+ 20 37  1  0

+ 21 38  1  0

+ 21 39  1  0

+ 21 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+88-17-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.3143   -0.1833   -0.0004 C   0  0  0

+   -1.8159   -1.4892   -0.0019 F   0  0  0

+   -1.7635    0.4902   -1.1414 F   0  0  0

+   -1.7619    0.4869    1.1431 F   0  0  0

+    0.1922   -0.2238   -0.0015 C   0  0  0

+    0.9195    0.9594   -0.0003 C   0  0  0

+    0.8512   -1.4377    0.0021 C   0  0  0

+    0.2564    2.1887    0.0019 N   0  0  0

+    2.3082    0.9175   -0.0008 C   0  0  0

+    2.2333   -1.4758    0.0016 C   0  0  0

+    2.9607   -0.2994   -0.0025 C   0  0  0

+    0.3086   -2.3218    0.0000 H   0  0  0

+    0.8008    3.0717    0.0000 H   0  0  0

+   -0.7805    2.2187    0.0000 H   0  0  0

+    2.8543    1.7995    0.0000 H   0  0  0

+    2.7258   -2.3888    0.0000 H   0  0  0

+    3.9976   -0.3313    0.0000 H   0  0  0

+  2  1  1  0

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+  7 12  1  0

+  8 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+148-65-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 38                          1 V2000

+   -1.1976    0.1614    0.4582 N   0  0  0

+   -1.3862   -1.1793    0.1431 C   0  0  0

+   -0.2455    0.5409    1.5050 C   0  0  0

+   -1.9463    1.1952   -0.2608 C   0  0  0

+   -0.6433   -1.7578   -0.8807 C   0  0  0

+   -2.2677   -1.8956    0.8239 N   0  0  0

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+   -3.3563    1.3029    0.3234 C   0  0  0

+   -0.8412   -3.0931   -1.1837 C   0  0  0

+   -2.4771   -3.1707    0.5568 C   0  0  0

+    1.6557    1.8891    0.3887 C   0  0  0

+    2.4358   -0.4234    0.6529 S   0  0  0

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+    2.9377    1.8498   -0.1279 C   0  0  0

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+   -4.2859    1.8524   -1.7718 C   0  0  0

+   -5.4440    2.3914    0.2092 C   0  0  0

+    5.2208    0.3324   -0.6803 Cl  0  0  0

+    0.0341    1.4651    0.0000 H   0  0  0

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+   -2.0983    2.1487    0.0000 H   0  0  0

+    0.2530   -1.3987    0.0000 H   0  0  0

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+   -3.2043    0.3494    0.0000 H   0  0  0

+   -0.0098   -3.5841    0.0000 H   0  0  0

+   -3.3891   -3.4876    0.0000 H   0  0  0

+    1.1527    2.7133    0.0000 H   0  0  0

+   -1.8214   -4.7718    0.0000 H   0  0  0

+    3.4329    2.6787    0.0000 H   0  0  0

+   -5.1923    2.1851    0.0000 H   0  0  0

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+   -3.3795    1.5197    0.0000 H   0  0  0

+   -5.4065    3.3562    0.0000 H   0  0  0

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+  1  2  1  0

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+ 17 32  1  0

+ 17 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99601-31-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.2959   -0.4403   -0.0700 C   0  0  0

+   -1.1325   -0.1385   -0.0169 C   0  0  0

+    1.2024    0.6181   -0.1730 C   0  0  0

+    1.0122   -1.5873   -0.0468 N   0  0  0

+   -1.5445    1.2164   -0.0718 C   0  0  0

+   -2.0443   -1.1046    0.0817 N   0  0  0

+    2.4612    0.0431   -0.2027 N   0  0  0

+    0.7462    1.9375   -0.2242 C   0  0  0

+    2.2914   -1.3075   -0.1219 C   0  0  0

+   -2.8485    1.5080   -0.0242 N   0  0  0

+   -0.5771    2.2340   -0.1751 C   0  0  0

+   -3.3219   -0.7933    0.1274 C   0  0  0

+    3.7385    0.7534   -0.3044 C   0  0  0

+    3.3098   -2.2382   -0.1240 N   0  0  0

+   -3.7306    0.5382    0.0727 C   0  0  0

+   -4.3530   -1.8867    0.2384 C   0  0  0

+    4.1801    1.2104    1.0873 C   0  0  0

+    1.4356    2.7091    0.0000 H   0  0  0

+   -0.8781    3.2240    0.0000 H   0  0  0

+    3.8235   -0.2778    0.0000 H   0  0  0

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+   -5.1058   -1.1768    0.0000 H   0  0  0

+   -5.0629   -2.6395    0.0000 H   0  0  0

+   -3.6002   -2.5966    0.0000 H   0  0  0

+    4.9242    0.4914    0.0000 H   0  0  0

+    4.8991    1.9545    0.0000 H   0  0  0

+    3.4360    1.9294    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 10 15  2  0

+ 12 16  1  0

+ 13 17  1  0

+  7  9  1  0

+  8 11  2  0

+ 12 15  1  0

+  8 18  1  0

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+ 13 20  1  0

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+ 14 22  1  0

+ 14 23  1  0

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+ 16 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+14098-44-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 40                          1 V2000

+    2.2386    0.6301   -0.3786 C   0  0  0

+    2.1300   -0.5805    0.2999 C   0  0  0

+    3.4895    1.1693   -0.6307 C   0  0  0

+    1.1192    1.2849   -0.7879 O   0  0  0

+    3.2731   -1.2400    0.7208 C   0  0  0

+    0.9043   -1.1147    0.5486 O   0  0  0

+    4.6267    0.5055   -0.2081 C   0  0  0

+    0.5591    1.9093    0.3689 C   0  0  0

+    4.5187   -0.6961    0.4662 C   0  0  0

+    0.7647   -2.2476   -0.3110 C   0  0  0

+   -0.6169    2.7948   -0.0480 C   0  0  0

+   -0.6740   -2.3229   -0.8262 C   0  0  0

+   -1.7848    2.4100    0.6802 O   0  0  0

+   -1.5801   -2.1327    0.2623 O   0  0  0

+   -2.7605    2.0121   -0.2850 C   0  0  0

+   -2.8997   -2.2628   -0.2703 C   0  0  0

+   -3.7759    1.0751    0.3720 C   0  0  0

+   -3.8189   -1.2318    0.3877 C   0  0  0

+   -3.9540   -0.0830   -0.4460 O   0  0  0

+    3.5489    2.1476    0.0000 H   0  0  0

+    3.2184   -2.2186    0.0000 H   0  0  0

+    5.4977    0.9550    0.0000 H   0  0  0

+    1.5031    2.1729    0.0000 H   0  0  0

+    0.7409    2.8724    0.0000 H   0  0  0

+    5.3139   -1.2691    0.0000 H   0  0  0

+    0.7588   -3.2277    0.0000 H   0  0  0

+    1.7428   -2.3106    0.0000 H   0  0  0

+    0.1180    3.4433    0.0000 H   0  0  0

+   -1.1044    3.6450    0.0000 H   0  0  0

+   -1.2625   -3.1066    0.0000 H   0  0  0

+   -0.2132   -3.1879    0.0000 H   0  0  0

+   -2.7438    2.9921    0.0000 H   0  0  0

+   -3.6549    2.4129    0.0000 H   0  0  0

+   -3.7511   -2.7482    0.0000 H   0  0  0

+   -2.6024   -3.1967    0.0000 H   0  0  0

+   -4.1987    1.9593    0.0000 H   0  0  0

+   -4.7455    0.9318    0.0000 H   0  0  0

+   -4.7789   -1.0344    0.0000 H   0  0  0

+   -4.3082   -2.0810    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  7  9  2  0

+ 18 19  1  0

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+ 15 32  1  0

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+ 16 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+ 18 38  1  0

+ 18 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2876-22-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -1.0190    0.4028   -0.0030 C   0  0  0

+   -0.8428   -1.0543   -0.0014 C   0  0  0

+    0.0379    1.2042   -0.0029 N   0  0  0

+   -2.3373    0.9282    0.0012 C   0  0  0

+    0.3782   -1.5803    0.0002 N   0  0  0

+   -1.9892   -1.8759   -0.0011 C   0  0  0

+    1.2589    0.6797   -0.0012 C   0  0  0

+   -3.4001    0.0716    0.0066 C   0  0  0

+   -2.5447    2.3043    0.0002 N   0  0  0

+    1.4370   -0.7771    0.0004 C   0  0  0

+   -3.2246   -1.3101   -0.0024 C   0  0  0

+    2.4057    1.5025   -0.0006 C   0  0  0

+    2.7481   -1.2996    0.0016 C   0  0  0

+    3.6384    0.9342    0.0016 C   0  0  0

+    3.8077   -0.4513    0.0013 C   0  0  0

+   -1.8890   -2.9148    0.0000 H   0  0  0

+   -4.3682    0.4617    0.0000 H   0  0  0

+   -1.7287    2.9550    0.0000 H   0  0  0

+   -3.5163    2.6856    0.0000 H   0  0  0

+   -4.0656   -1.9282    0.0000 H   0  0  0

+    2.3065    2.5415    0.0000 H   0  0  0

+    2.9019   -2.3319    0.0000 H   0  0  0

+    4.4816    1.5493    0.0000 H   0  0  0

+    4.7742   -0.8453    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

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+ 14 15  1  0

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+  9 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+612-60-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.2418    0.5991   -0.0028 C   0  0  0

+   -0.4537   -0.8021   -0.0009 C   0  0  0

+    1.0753    1.0912   -0.0024 C   0  0  0

+   -1.2887    1.4300    0.0006 N   0  0  0

+    0.6498   -1.6707    0.0018 C   0  0  0

+   -1.7727   -1.2927   -0.0012 C   0  0  0

+    2.1212    0.2208   -0.0002 C   0  0  0

+   -2.5188    0.9764    0.0058 C   0  0  0

+    1.9105   -1.1568    0.0025 C   0  0  0

+   -2.7967   -0.3885   -0.0034 C   0  0  0

+    3.5303    0.7552    0.0002 C   0  0  0

+    1.2503    2.1214    0.0000 H   0  0  0

+    0.5041   -2.7054    0.0000 H   0  0  0

+   -1.9635   -2.3201    0.0000 H   0  0  0

+   -3.3118    1.6569    0.0000 H   0  0  0

+    2.7310   -1.8039    0.0000 H   0  0  0

+   -3.7875   -0.7205    0.0000 H   0  0  0

+    3.9008   -0.2218    0.0000 H   0  0  0

+    4.5073    1.1257    0.0000 H   0  0  0

+    3.1598    1.7322    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  3  7  2  0

+  4  8  1  0

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+  7  9  1  0

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+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1072-43-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+   -0.7077   -0.1410    0.5888 C   0  0  0

+    0.0135   -1.2296   -0.2085 C   0  0  0

+    0.9300    0.3263   -0.0359 S   0  0  0

+   -1.7884    0.4995   -0.2846 C   0  0  0

+   -1.4853   -0.9586    0.0000 H   0  0  0

+   -0.8226   -1.9873    0.0000 H   0  0  0

+    0.8884   -1.9421    0.0000 H   0  0  0

+   -1.2131    1.4702    0.0000 H   0  0  0

+   -2.7591    1.0748    0.0000 H   0  0  0

+   -2.3637   -0.4712    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  3  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  4  8  1  0

+  4  9  1  0

+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4560-58-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 66 69                          1 V2000

+    0.1907   -2.8923   -0.0550 C   0  0  0

+   -0.8320   -1.7653    0.1029 C   0  0  0

+   -0.6136   -0.6863   -0.9942 C   0  0  0

+   -2.2315   -2.2817   -0.2025 C   0  0  0

+   -0.6141   -1.0503    1.4024 C   0  0  0

+    0.8509   -0.2987   -0.9598 C   0  0  0

+   -1.1072   -1.4168   -2.2436 C   0  0  0

+   -3.2646   -1.4083    0.5121 C   0  0  0

+   -2.3951   -2.1255   -1.7366 C   0  0  0

+   -1.4672   -0.9762    2.2538 O   0  0  0

+    0.7616   -0.4254    1.5671 C   0  0  0

+    1.1199    0.4307    0.3599 C   0  0  0

+    1.1620    0.5925   -2.1619 C   0  0  0

+   -3.2347    0.0031   -0.0779 C   0  0  0

+   -4.6587   -2.0101    0.3241 C   0  0  0

+    2.5933    0.8010    0.4739 C   0  0  0

+    2.4424    1.3963   -1.9313 C   0  0  0

+   -4.2678    0.8766    0.6367 C   0  0  0

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+   -3.4697    2.5316   -0.8383 O   0  0  0

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+    5.4702    0.4064    0.2524 C   0  0  0

+    5.5594   -0.9511   -0.1850 O   0  0  0

+   -0.5607   -3.5741    0.0000 H   0  0  0

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+ 26 64  1  0

+ 27 65  1  0

+ 28 66  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+71839-05-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 44                          1 V2000

+   -1.7412   -0.0833   -0.0892 C   0  0  0

+   -2.8495    0.7783   -0.0078 C   0  0  0

+   -0.4098    0.4685   -0.3443 C   0  0  0

+   -1.9184   -1.4680    0.0806 C   0  0  0

+   -2.6785    2.1711   -0.1711 C   0  0  0

+   -4.1329    0.2384    0.2388 C   0  0  0

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+   -1.3488    2.7193   -0.4257 C   0  0  0

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+    2.6837    0.5034    0.5545 O   0  0  0

+    0.2428   -4.5118    0.0644 C   0  0  0

+    1.4951   -3.9594   -0.1934 C   0  0  0

+    4.0546    1.0731    0.2191 S   0  0  0

+    3.8976    2.5798    0.0718 O   0  0  0

+    4.8482    0.8795    1.3818 O   0  0  0

+    4.3668    0.5887   -1.0798 O   0  0  0

+    0.6897    2.3385    0.0000 H   0  0  0

+   -3.3474   -3.0172    0.0000 H   0  0  0

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+  8 11  2  0

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+ 17 35  1  0

+ 18 36  1  0

+ 19 37  1  0

+ 21 38  1  0

+ 22 39  1  0

+ 24 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+824-69-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -3.0741   -0.5437   -0.0014 Cl  0  0  0

+   -1.3645   -0.2426   -0.0019 C   0  0  0

+   -0.8896    1.0613    0.0010 C   0  0  0

+   -0.4759   -1.3020    0.0006 C   0  0  0

+   -1.7636    2.1033    0.0033 O   0  0  0

+    0.4762    1.3018    0.0011 C   0  0  0

+    0.8894   -1.0616    0.0007 C   0  0  0

+    1.3645    0.2428   -0.0017 C   0  0  0

+    1.7634   -2.1036    0.0036 O   0  0  0

+    3.0742    0.5439   -0.0016 Cl  0  0  0

+   -0.8318   -2.2791    0.0000 H   0  0  0

+   -2.4319    2.9001    0.0000 H   0  0  0

+    0.8321    2.2789    0.0000 H   0  0  0

+    2.4317   -2.9004    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

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+ 10  8  1  0

+  7  8  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97461-41-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 34                          1 V2000

+    5.5435    0.3954   -0.0010 C   0  0  0

+    4.4183   -0.6414    0.0009 C   0  0  0

+    5.4298    1.2736    1.2467 C   0  0  0

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+    5.4298    1.2691   -1.2518 C   0  0  0

+    3.1233    0.0434   -0.0004 N   0  0  0

+    1.9819   -0.6734    0.0009 C   0  0  0

+    0.7306   -0.0117   -0.0003 C   0  0  0

+    2.0272   -1.8903    0.0031 O   0  0  0

+   -0.4179   -0.7330    0.0010 C   0  0  0

+   -1.6698   -0.0711   -0.0002 C   0  0  0

+   -2.8823   -0.6632    0.0009 O   0  0  0

+   -1.8673    1.2942    0.0034 C   0  0  0

+   -3.8377    0.2768   -0.0008 C   0  0  0

+   -3.2558    1.4966    0.0005 C   0  0  0

+   -5.2957    0.0201   -0.0011 N   0  3  0

+   -6.0783    0.9534   -0.0027 O   0  0  0

+   -5.7126   -1.1243    0.0003 O   0  5  0

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+    0.6929    1.0030    0.0000 H   0  0  0

+   -0.3801   -1.7477    0.0000 H   0  0  0

+   -1.1489    2.0118    0.0000 H   0  0  0

+   -3.7341    2.3923    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 32  1  0

+ 13 33  1  0

+ 15 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112653-29-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 39                          1 V2000

+   -0.2591    0.4020   -0.0683 C   0  0  2

+    0.6022   -0.6457    0.6399 C   0  0  0

+    0.4676    1.7484   -0.0619 C   0  0  2

+   -1.5431    0.5354    0.6328 N   0  0  0

+    1.9396   -0.7845   -0.0903 C   0  0  1

+    1.8050    1.6096   -0.7921 C   0  0  1

+    0.7018    2.1570    1.2872 O   0  0  0

+   -2.4625   -0.4309    0.0172 C   0  0  0

+    2.6663    0.5619   -0.0840 C   0  0  1

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+    2.9002    0.9705    1.2652 O   0  0  0

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+   -4.0915   -0.7049   -1.7467 O   0  0  0

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+ 14 35  1  0

+ 15 36  1  0

+ 16 37  1  0

+ 17 38  1  0

+ 18 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+765-87-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.5657    0.7502    0.0174 C   0  0  0

+   -0.5669   -0.7494   -0.0155 C   0  0  0

+    0.6985    1.4178    0.5223 C   0  0  0

+   -1.5217    1.3936   -0.3447 O   0  0  0

+    0.6958   -1.4189   -0.5218 C   0  0  0

+   -1.5251   -1.3912    0.3434 O   0  0  0

+    1.8992    0.7475   -0.1532 C   0  0  0

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+    1.3770    2.2216    0.0000 H   0  0  0

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+    0.0348   -2.2371    0.0000 H   0  0  0

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+  7 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6473-13-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+106113                          1 V2000

+   -8.0883   -0.2491    0.2523 C   0  0  0

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+ 71106  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3989-90-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+   -0.7399    0.6064    0.0022 C   0  0  0

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+    2.6575   -1.0089   -0.0004 C   0  0  0

+    2.9196    1.3732    0.0010 C   0  0  0

+   -4.9356    1.0633    0.0021 C   0  0  0

+   -5.1983   -1.3187   -0.0012 C   0  0  0

+    3.4613    0.0919    0.0004 C   0  0  0

+   -5.7397   -0.0373    0.0008 C   0  0  0

+    4.9317   -0.0784   -0.0003 N   0  3  0

+    5.6580    0.8993    0.0004 O   0  0  0

+    5.4152   -1.1964   -0.0015 O   0  5  0

+   -0.7276    2.7334    0.0000 H   0  0  0

+   -1.5505   -2.6795    0.0000 H   0  0  0

+    1.1694    2.5322    0.0000 H   0  0  0

+   -3.0955    2.9928    0.0000 H   0  0  0

+   -3.4484   -2.4781    0.0000 H   0  0  0

+    0.8174   -2.9388    0.0000 H   0  0  0

+    3.0802   -1.9706    0.0000 H   0  0  0

+    3.5588    2.2068    0.0000 H   0  0  0

+   -5.3580    2.0251    0.0000 H   0  0  0

+   -5.8377   -2.1522    0.0000 H   0  0  0

+   -6.7831    0.0839    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

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+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111070-57-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 47                          1 V2000

+   -1.4027    0.7306    0.2096 C   0  0  0

+   -0.6715   -0.3730    0.5549 N   0  0  0

+   -0.7351    2.0439    0.0944 C   0  0  0

+   -2.7422    0.6294   -0.0350 C   0  0  0

+   -1.2514   -1.5821    0.6677 C   0  0  0

+    0.7027   -0.2423    0.7944 N   0  0  0

+   -0.5025    2.6042   -1.1628 C   0  0  0

+   -0.3392    2.7324    1.2428 C   0  0  0

+   -3.3764   -0.6231    0.0692 C   0  0  0

+   -2.6220   -1.7327    0.4325 C   0  0  0

+   -0.5775   -2.5528    0.9773 O   0  0  0

+    1.5614   -0.7137   -0.0646 C   0  0  0

+    0.1213    3.8307   -1.2632 C   0  0  0

+    0.2835    3.9578    1.1282 C   0  0  0

+   -4.8293   -0.7545   -0.1923 C   0  0  0

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+   -5.3509   -0.4042   -1.4369 C   0  0  0

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+    4.9614   -0.0723    1.0991 C   0  0  0

+   -7.5437   -0.9989   -0.6804 C   0  0  0

+    6.4993   -1.0350   -0.6487 N   0  3  0

+    7.5157   -0.7120   -0.0602 O   0  0  0

+    6.5725   -1.6199   -1.7145 O   0  5  0

+   -3.2729    1.4241    0.0000 H   0  0  0

+   -1.3703    3.0043    0.0000 H   0  0  0

+    0.5013    2.2776    0.0000 H   0  0  0

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+   -5.4024   -2.1375    0.0000 H   0  0  0

+   -5.1145    0.5217    0.0000 H   0  0  0

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+   -7.2710   -2.2685    0.0000 H   0  0  0

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+   -8.4985   -0.9600    0.0000 H   0  0  0

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+ 21 40  1  0

+ 22 41  1  0

+ 23 42  1  0

+ 25 43  1  0

+ 26 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-61-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -1.0302    0.1050    0.0585 C   0  0  0

+   -0.2342   -0.9235    0.5291 C   0  0  0

+   -0.4663    1.3226   -0.2745 C   0  0  0

+   -2.7656   -0.1395   -0.1238 S   0  0  0

+    1.1270   -0.7369    0.6678 C   0  0  0

+    0.8946    1.5156   -0.1382 C   0  0  0

+   -3.4796    0.2943    1.3060 N   0  0  0

+   -3.1932    0.8239   -1.0768 O   0  0  0

+   -2.9479   -1.5443   -0.2358 O   0  0  0

+    1.6966    0.4851    0.3340 C   0  0  0

+    3.0755    0.6773    0.4733 N   0  0  0

+    3.9377   -0.1651   -0.1296 C   0  0  0

+    5.4178   -0.0365    0.1229 C   0  0  0

+    3.5223   -1.0266   -0.8755 O   0  0  0

+   -0.6158   -1.8573    0.0000 H   0  0  0

+   -1.0679    2.1323    0.0000 H   0  0  0

+    1.7257   -1.5488    0.0000 H   0  0  0

+    1.2728    2.4508    0.0000 H   0  0  0

+   -3.4570    1.3028    0.0000 H   0  0  0

+   -4.3643   -0.1904    0.0000 H   0  0  0

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+    5.5051   -1.0415    0.0000 H   0  0  0

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+    5.3305    0.9685    0.0000 H   0  0  0

+  1  2  1  0

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+  7 19  1  0

+  7 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+111-64-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 24                          1 V2000

+   -0.0010   -0.3376    0.0000 C   0  0  0

+   -1.2727    0.5132    0.0000 C   0  0  0

+    1.2250    0.5777    0.0000 C   0  0  0

+   -2.4986   -0.4022    0.0000 C   0  0  0

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+    4.0349    0.5066    0.0000 Cl  0  0  0

+   -4.9963   -0.4667    0.0000 C   0  0  0

+   -6.2679    0.3841    0.0000 C   0  0  0

+   -0.7428   -1.2131    0.0000 H   0  0  0

+    0.7850   -1.1736    0.0000 H   0  0  0

+   -0.5309    1.3887    0.0000 H   0  0  0

+   -2.0588    1.3492    0.0000 H   0  0  0

+    1.9668    1.4532    0.0000 H   0  0  0

+    0.4390    1.4137    0.0000 H   0  0  0

+   -3.2404   -1.2777    0.0000 H   0  0  0

+   -1.7125   -1.2382    0.0000 H   0  0  0

+   -3.0285    1.3241    0.0000 H   0  0  0

+   -4.5563    1.2846    0.0000 H   0  0  0

+   -5.7381   -1.3422    0.0000 H   0  0  0

+   -4.2103   -1.3027    0.0000 H   0  0  0

+   -5.6298    1.3378    0.0000 H   0  0  0

+   -7.2216    1.0222    0.0000 H   0  0  0

+   -6.9060   -0.5696    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 24  1  0

+ 10 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+101-67-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 72 73                          1 V2000

+   -0.0919   -2.4364   -0.9452 N   0  0  0

+   -1.1560   -1.6404   -0.5137 C   0  0  0

+    1.2004   -2.1896   -0.4752 C   0  0  0

+   -1.4648   -0.4659   -1.1880 C   0  0  0

+   -1.9114   -2.0249    0.5873 C   0  0  0

+    2.2813   -2.8710   -1.0201 C   0  0  0

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+   -2.5177    0.3184   -0.7590 C   0  0  0

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+  2  1  1  0

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+ 28 69  1  0

+ 29 70  1  0

+ 29 71  1  0

+ 29 72  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+62783-49-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -0.4290    0.6942   -0.4772 C   0  0  0

+   -0.8471   -0.6229   -0.4520 C   0  0  0

+    0.9431    1.0395   -0.9962 C   0  0  0

+   -1.2717    1.6957   -0.0316 C   0  0  0

+   -2.1058   -0.9396    0.0241 C   0  0  0

+    1.9588    0.4335   -0.1317 N   0  0  0

+   -2.5322    1.3796    0.4390 C   0  0  0

+   -2.9461    0.0609    0.4749 C   0  0  0

+   -2.5619   -2.3757    0.0511 C   0  0  0

+    2.3047   -0.7967   -0.3075 N   0  0  0

+    2.5817    1.2247    0.9323 C   0  0  0

+    3.1492   -1.3005    0.4112 O   0  0  0

+   -0.1774   -1.3347    0.0000 H   0  0  0

+    1.6442    1.7203    0.0000 H   0  0  0

+    0.4672    1.8931    0.0000 H   0  0  0

+   -0.9710    2.6256    0.0000 H   0  0  0

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+    3.1862    1.9926    0.0000 H   0  0  0

+    1.8138    1.8292    0.0000 H   0  0  0

+  1  2  2  0

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+  9 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1222-98-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    3.7239    0.0813   -0.0007 C   0  0  0

+    2.5794    1.0183   -0.0002 C   0  0  0

+    5.0310    0.5713   -0.0007 C   0  0  0

+    3.5016   -1.2972    0.0046 C   0  0  0

+    1.2116    0.5016   -0.0001 C   0  0  0

+    2.7762    2.2195    0.0003 O   0  0  0

+    6.0940   -0.3081   -0.0013 C   0  0  0

+    4.5733   -2.1653    0.0040 C   0  0  0

+    0.1663    1.3573    0.0004 C   0  0  0

+    5.8667   -1.6729   -0.0019 C   0  0  0

+   -1.2098    0.8374    0.0004 C   0  0  0

+   -2.2949    1.7202    0.0009 C   0  0  0

+   -1.4403   -0.5427   -0.0059 C   0  0  0

+   -3.5818    1.2249    0.0010 C   0  0  0

+   -2.7328   -1.0218   -0.0058 C   0  0  0

+   -3.8013   -0.1415    0.0005 C   0  0  0

+   -5.1860   -0.6646    0.0010 N   0  3  0

+   -5.3829   -1.8666    0.0006 O   0  0  0

+   -6.1284    0.1069    0.0019 O   0  5  0

+    5.2028    1.5949    0.0000 H   0  0  0

+    2.5320   -1.6677    0.0000 H   0  0  0

+    1.0438   -0.5227    0.0000 H   0  0  0

+    7.0664    0.0549    0.0000 H   0  0  0

+    4.4094   -3.1902    0.0000 H   0  0  0

+    0.3341    2.3816    0.0000 H   0  0  0

+    6.6698   -2.3304    0.0000 H   0  0  0

+   -2.1318    2.7453    0.0000 H   0  0  0

+   -0.6402   -1.2039    0.0000 H   0  0  0

+   -4.3880    1.8786    0.0000 H   0  0  0

+   -2.9054   -2.0453    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  7 10  2  0

+  9 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  2  0

+ 14 16  2  0

+ 16 17  1  0

+ 17 18  2  0

+ 17 19  1  0

+  8 10  1  0

+ 15 16  1  0

+  3 20  1  0

+  4 21  1  0

+  5 22  1  0

+  7 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6629-29-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.5472    0.2339   -0.0063 C   0  0  0

+    0.0449   -1.0129    0.0478 C   0  0  0

+    0.2348    1.3718   -0.0601 C   0  0  0

+   -2.0226    0.3510   -0.0128 N   0  3  0

+    1.4301   -1.1267    0.0482 C   0  0  0

+   -0.8121   -2.2511    0.1069 C   0  0  0

+    1.6202    1.2652   -0.0600 C   0  0  0

+   -2.6609   -0.0461   -0.9712 O   0  0  0

+   -2.5986    0.8445    0.9402 O   0  5  0

+    2.2184    0.0139   -0.0058 C   0  0  0

+    2.0280   -2.3878    0.1024 N   0  0  0

+    2.4100    2.4158   -0.1149 N   0  0  0

+   -0.2143    2.3111    0.0000 H   0  0  0

+   -1.6682   -1.6586    0.0000 H   0  0  0

+   -1.4046   -3.1072    0.0000 H   0  0  0

+    0.0440   -2.8436    0.0000 H   0  0  0

+    3.2563   -0.0687    0.0000 H   0  0  0

+    1.4363   -3.2445    0.0000 H   0  0  0

+    3.0658   -2.4719    0.0000 H   0  0  0

+    3.4480    2.3347    0.0000 H   0  0  0

+    1.9612    3.3553    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  7 12  1  0

+  7 10  1  0

+  3 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105427-01-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    2.5160    0.1384   -0.2198 C   0  0  0

+    1.0619   -0.2342   -0.0855 C   0  0  0

+    3.1589    0.9250    0.9243 C   0  0  0

+    3.4425   -0.4561    0.6913 O   0  0  0

+    2.9988    0.4265   -1.6427 C   0  0  0

+    0.1289    0.7293    0.0471 N   0  0  0

+    0.7314   -1.4011   -0.0968 O   0  0  0

+   -1.2295    0.3936    0.0392 C   0  0  0

+   -2.1935    1.3935    0.0402 C   0  0  0

+   -1.6165   -0.9398    0.0246 C   0  0  0

+   -3.5332    1.0588    0.0324 C   0  0  0

+   -2.9583   -1.2679    0.0169 C   0  0  0

+   -3.9155   -0.2703    0.0237 C   0  0  0

+    4.1009    1.3573    0.0000 H   0  0  0

+    2.5252    1.7451    0.0000 H   0  0  0

+    3.5299   -0.4635    0.0000 H   0  0  0

+    3.8888    0.9576    0.0000 H   0  0  0

+    2.4677    1.3165    0.0000 H   0  0  0

+    0.4149    1.7255    0.0000 H   0  0  0

+   -1.9076    2.3898    0.0000 H   0  0  0

+   -0.8994   -1.6881    0.0000 H   0  0  0

+   -4.2531    1.8045    0.0000 H   0  0  0

+   -3.2478   -2.2631    0.0000 H   0  0  0

+   -4.9217   -0.5190    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  6  8  1  0

+  8  9  1  0

+  8 10  2  0

+  9 11  2  0

+ 10 12  1  0

+ 11 13  1  0

+  3  4  1  0

+ 12 13  2  0

+  3 14  1  0

+  3 15  1  0

+  5 16  1  0

+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+80556-89-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.2611   -0.0600    0.1230 N   0  0  0

+   -0.9063    0.5487    0.7657 C   0  0  0

+    0.9582    0.6496   -0.9525 C   0  0  0

+    0.6782   -1.2185    0.5076 N   0  0  0

+   -2.1556    0.1402    0.0284 C   0  0  0

+    2.0629    1.5232   -0.3546 C   0  0  0

+    1.6487   -1.7246   -0.0267 O   0  0  0

+   -3.3537    0.5820    0.4421 O   0  0  0

+   -2.0787   -0.5849   -0.9350 O   0  0  0

+    2.9917    0.6989    0.3525 O   0  0  0

+   -0.2792    1.2373    0.0000 H   0  0  0

+   -1.4121    1.3308    0.0000 H   0  0  0

+    0.7848    1.5647    0.0000 H   0  0  0

+    0.0670    0.9201    0.0000 H   0  0  0

+    2.7209    2.1824    0.0000 H   0  0  0

+    1.4434    2.2187    0.0000 H   0  0  0

+   -4.2276    0.9042    0.0000 H   0  0  0

+    3.6883    0.0807    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  1  0

+  2 11  1  0

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+  3 13  1  0

+  3 14  1  0

+  6 15  1  0

+  6 16  1  0

+  8 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7085-85-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.1094   -0.7118   -0.0013 C   0  0  0

+   -1.3315   -0.3910   -0.0009 C   0  0  0

+    1.0204    0.2808   -0.0006 O   0  0  0

+    0.4737   -1.8707    0.0028 O   0  0  0

+   -1.7610    0.9751    0.0003 C   0  0  0

+   -2.2426   -1.3836   -0.0016 C   0  0  0

+    2.4378   -0.0347   -0.0010 C   0  0  0

+   -2.1016    2.0588    0.0012 N   0  0  0

+    3.2490    1.2626    0.0001 C   0  0  0

+   -3.2600   -1.1571    0.0000 H   0  0  0

+   -1.9300   -2.3779    0.0000 H   0  0  0

+    2.0978   -1.0200    0.0000 H   0  0  0

+    3.3783   -0.4839    0.0000 H   0  0  0

+    4.1327    0.7100    0.0000 H   0  0  0

+    3.8016    2.1463    0.0000 H   0  0  0

+    2.3653    1.8152    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  5  8  3  0

+  7  9  1  0

+  6 10  1  0

+  6 11  1  0

+  7 12  1  0

+  7 13  1  0

+  9 14  1  0

+  9 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+86-57-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.3727   -0.1528   -0.0123 C   0  0  0

+   -1.5052    0.6993    0.0081 C   0  0  0

+    0.9138    0.4098    0.0372 C   0  0  0

+   -0.5585   -1.5440   -0.0875 C   0  0  0

+   -1.3193    2.0903    0.0769 C   0  0  0

+   -2.7920    0.1363   -0.0414 C   0  0  0

+    1.0554    1.7620    0.1039 C   0  0  0

+    2.1089   -0.4633    0.0164 N   0  3  0

+   -1.8195   -2.0530   -0.1396 C   0  0  0

+   -0.0578    2.5998    0.1229 C   0  0  0

+   -2.9333   -1.2156   -0.1081 C   0  0  0

+    2.1608   -1.4421    0.7395 O   0  0  0

+    3.0405   -0.2030   -0.7238 O   0  5  0

+    0.2671   -2.1847    0.0000 H   0  0  0

+   -2.1449    2.7309    0.0000 H   0  0  0

+   -3.6356    0.7530    0.0000 H   0  0  0

+    2.0135    2.1792    0.0000 H   0  0  0

+   -1.9555   -3.0891    0.0000 H   0  0  0

+    0.0784    3.6359    0.0000 H   0  0  0

+   -3.8913   -1.6331    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

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+  8 13  1  0

+  7 10  2  0

+  9 11  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5460-35-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -1.3602   -2.2342    0.0034 O   0  0  0

+   -1.0017   -1.0751    0.0031 C   0  0  0

+    0.4349   -0.7270    0.0010 C   0  0  0

+   -2.0030    0.0363   -0.0015 C   0  0  0

+    0.8094    0.6302    0.0007 C   0  0  0

+    1.4102   -1.7176   -0.0002 C   0  0  0

+   -3.1942   -0.2142   -0.0046 O   0  0  0

+   -1.5644    1.3648   -0.0018 C   0  0  0

+   -0.2261    1.6803    0.0029 C   0  0  0

+    2.1593    0.9673   -0.0013 C   0  0  0

+    2.7499   -1.3629   -0.0017 C   0  0  0

+    0.1534    2.9978    0.0026 N   0  0  0

+    3.1201   -0.0314   -0.0029 C   0  0  0

+    1.1354   -2.7217    0.0000 H   0  0  0

+   -2.2677    2.1323    0.0000 H   0  0  0

+    2.4470    1.9678    0.0000 H   0  0  0

+    3.4814   -2.1035    0.0000 H   0  0  0

+    1.1638    3.2484    0.0000 H   0  0  0

+   -0.5688    3.7475    0.0000 H   0  0  0

+    4.1294    0.2236    0.0000 H   0  0  0

+  2  1  2  0

+  3  2  1  0

+  4  2  1  0

+  5  3  2  0

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+  8  4  1  0

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+ 10  5  1  0

+ 11  6  2  0

+ 12  9  1  0

+ 13 10  2  0

+  8  9  2  0

+ 11 13  1  0

+  6 14  1  0

+  8 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+ 12 19  1  0

+ 13 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+74550-97-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 64 67                          1 V2000

+   -4.3921   -1.0471   -0.7225 N   0  0  0

+   -3.8483   -1.8647    0.1991 C   0  0  0

+   -3.6064   -0.2561   -1.4780 C   0  0  0

+   -5.8451   -1.0224   -0.9084 C   0  0  0

+   -2.3555   -1.8973    0.3980 C   0  0  0

+   -4.5627   -2.5773    0.8709 O   0  0  0

+   -2.1115   -0.2733   -1.2937 C   0  0  0

+   -4.1041    0.4727   -2.3091 O   0  0  0

+   -6.3905    0.2174   -0.3396 N   0  0  0

+   -1.7914   -0.5729    0.1075 N   0  0  0

+   -6.6473   -0.0476    1.0821 C   0  0  0

+   -7.6991    0.4317   -0.9714 C   0  0  0

+   -0.3309   -0.7094    0.1871 C   0  0  0

+   -7.3776    1.1451    1.7007 C   0  0  0

+   -8.4031    1.6124   -0.3014 C   0  0  0

+    0.3243    0.6417   -0.1065 C   0  0  0

+   -8.6484    1.3109    1.0721 O   0  0  0

+    1.7848    0.5052   -0.0269 N   0  0  0

+    2.3489    1.8296   -0.3174 C   0  0  0

+    2.1049    0.2061    1.3748 C   0  0  0

+    3.8417    1.7970   -0.1185 C   0  0  0

+    3.5999    0.1882    1.5583 C   0  0  0

+    4.3856    0.9788    0.8025 N   0  0  0

+    4.5561    2.5097   -0.7903 O   0  0  0

+    4.0976   -0.5409    2.3892 O   0  0  0

+    5.8391    0.9489    0.9835 C   0  0  0

+    6.4591    0.2469   -0.1483 N   0  0  0

+    6.4540   -1.1829    0.1880 C   0  0  0

+    7.8664    0.6661   -0.1852 C   0  0  0

+    7.2406   -1.9594   -0.8689 C   0  0  0

+    8.6176   -0.1567   -1.2327 C   0  0  0

+    8.6036   -1.5354   -0.8633 O   0  0  0

+   -6.8240   -1.2940    0.0000 H   0  0  0

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+   -2.5061   -2.9019    0.0000 H   0  0  0

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+   -7.5971    2.2307    0.0000 H   0  0  0

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+    0.5387    1.6347    0.0000 H   0  0  0

+   -0.6360    0.9729    0.0000 H   0  0  0

+    2.4995    2.8342    0.0000 H   0  0  0

+    1.3714    2.1061    0.0000 H   0  0  0

+    1.2348   -0.3181    0.0000 H   0  0  0

+    2.3711   -0.7743    0.0000 H   0  0  0

+    6.7423    1.4139    0.0000 H   0  0  0

+    5.6100    1.9386    0.0000 H   0  0  0

+    5.4728   -0.9198    0.0000 H   0  0  0

+    5.9488   -2.0642    0.0000 H   0  0  0

+    8.7106    1.2311    0.0000 H   0  0  0

+    7.4340    1.5853    0.0000 H   0  0  0

+    6.4188   -2.5566    0.0000 H   0  0  0

+    7.6961   -2.8674    0.0000 H   0  0  0

+    9.5928   -0.4411    0.0000 H   0  0  0

+    9.1549    0.7054    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 29 60  1  0

+ 30 61  1  0

+ 30 62  1  0

+ 31 63  1  0

+ 31 64  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+16757-83-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.1633   -0.0300   -0.0014 C   0  0  0

+   -1.5063    0.3869   -0.0011 C   0  0  0

+    0.8665    0.9278    0.0001 C   0  0  0

+    0.1529   -1.4590    0.0029 C   0  0  0

+   -2.5459   -0.5695   -0.0017 C   0  0  0

+   -1.8049    1.7690    0.0002 C   0  0  0

+    2.2512    0.4601   -0.0002 C   0  0  0

+    0.5443    2.2980    0.0023 C   0  0  0

+    1.4755   -1.8699    0.0023 C   0  0  0

+   -0.9469   -2.4243    0.0074 C   0  0  0

+   -2.2276   -1.9951   -0.0021 C   0  0  0

+   -3.8700   -0.1258   -0.0014 C   0  0  0

+   -0.7490    2.7078    0.0007 C   0  0  0

+   -3.1455    2.1725    0.0004 C   0  0  0

+    2.5205   -0.9317   -0.0019 C   0  0  0

+    3.3160    1.3695    0.0007 C   0  0  0

+   -3.3470   -3.0041   -0.0022 C   0  0  0

+   -4.1510    1.2284   -0.0006 C   0  0  0

+    3.8608   -1.3673   -0.0026 C   0  0  0

+    4.5998    0.9115   -0.0001 C   0  0  0

+    4.8697   -0.4548   -0.0017 C   0  0  0

+    1.3178    3.0149    0.0000 H   0  0  0

+    1.7007   -2.9002    0.0000 H   0  0  0

+   -0.7389   -3.4583    0.0000 H   0  0  0

+   -4.6587   -0.8260    0.0000 H   0  0  0

+   -0.9688    3.7393    0.0000 H   0  0  0

+   -3.3867    3.1992    0.0000 H   0  0  0

+    3.1250    2.4067    0.0000 H   0  0  0

+   -4.0531   -2.2207    0.0000 H   0  0  0

+   -4.1304   -3.7102    0.0000 H   0  0  0

+   -2.6409   -3.7875    0.0000 H   0  0  0

+   -5.1566    1.5463    0.0000 H   0  0  0

+    4.0812   -2.3987    0.0000 H   0  0  0

+    5.3985    1.6002    0.0000 H   0  0  0

+    5.8707   -0.7868    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+  7 16  1  0

+ 11 17  1  0

+ 12 18  2  0

+ 15 19  1  0

+ 16 20  2  0

+ 19 21  2  0

+  8 13  2  0

+  9 15  1  0

+ 10 11  2  0

+ 14 18  1  0

+ 20 21  1  0

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+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+553-97-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.7389    0.8667    0.0020 C   0  0  0

+   -1.1676   -0.5468    0.0007 C   0  0  0

+    0.5663    1.1710    0.0017 C   0  0  0

+   -1.7690    1.9666   -0.0028 C   0  0  0

+   -0.1579   -1.6249   -0.0009 C   0  0  0

+   -2.3503   -0.8226    0.0004 O   0  0  0

+    1.5760    0.0929    0.0002 C   0  0  0

+    1.1472   -1.3206   -0.0011 C   0  0  0

+    2.7587    0.3686   -0.0004 O   0  0  0

+    0.8879    2.2311    0.0000 H   0  0  0

+   -0.9604    2.7239    0.0000 H   0  0  0

+   -2.5263    2.7752    0.0000 H   0  0  0

+   -2.5776    1.2093    0.0000 H   0  0  0

+   -0.4795   -2.6850    0.0000 H   0  0  0

+    1.9045   -2.1292    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  5  8  2  0

+  7  9  2  0

+  7  8  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+135768-83-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 53                          1 V2000

+    2.1735   -0.1152    0.0000 C   0  0  1

+    2.1735    1.5124    0.0000 C   0  0  1

+    0.7913   -0.9014    0.0000 C   0  0  1

+    3.7210   -0.5859    0.0000 C   0  0  0

+    3.5056   -0.1002    0.0000 C   0  0  0

+    3.7210    1.9682    0.0000 C   0  0  1

+    0.7913    2.3137    0.0000 C   0  0  0

+    2.1735    3.0950    0.0000 C   0  0  0

+   -0.5909   -0.0851    0.0000 C   0  0  2

+    0.7913   -2.4990    0.0000 C   0  0  0

+    4.6074    0.6861    0.0000 C   0  0  2

+    4.0615    0.6961    0.0000 C   0  0  0

+    4.2669    3.4005    0.0000 O   0  0  0

+   -0.5909    1.5124    0.0000 C   0  0  0

+   -1.9632   -0.9014    0.0000 C   0  0  0

+   -0.5909   -3.3003    0.0000 C   0  0  0

+    6.2000    0.6861    0.0000 O   0  0  0

+   -1.9632   -2.4990    0.0000 C   0  0  0

+   -3.3454   -0.0851    0.0000 C   0  0  0

+   -3.3454   -3.3003    0.0000 C   0  0  0

+   -4.7276   -0.9014    0.0000 C   0  0  0

+   -4.7276   -2.4990    0.0000 C   0  0  0

+   -6.1098   -3.3003    0.0000 O   0  0  0

+   -0.2493   -1.4954    0.0000 H   0  0  0

+    3.2547   -1.6896    0.0000 H   0  0  0

+    4.7701   -1.1647    0.0000 H   0  0  0

+    3.2727   -1.2755    0.0000 H   0  0  0

+    4.6080   -0.5696    0.0000 H   0  0  0

+    1.5620    3.2311    0.0000 H   0  0  0

+    0.0206    3.2311    0.0000 H   0  0  0

+    3.3717    3.0950    0.0000 H   0  0  0

+    2.1735    4.2932    0.0000 H   0  0  0

+    0.9753    3.0950    0.0000 H   0  0  0

+   -1.6324    0.5072    0.0000 H   0  0  0

+    1.2024   -3.6245    0.0000 H   0  0  0

+    1.9712   -2.2902    0.0000 H   0  0  0

+    5.1619   -0.3761    0.0000 H   0  0  0

+    4.8588   -0.1983    0.0000 H   0  0  0

+    5.1160    1.2651    0.0000 H   0  0  0

+    4.6936    4.5201    0.0000 H   0  0  0

+   -1.0020    2.6379    0.0000 H   0  0  0

+   -1.7708    1.3036    0.0000 H   0  0  0

+   -1.3635   -4.2161    0.0000 H   0  0  0

+    0.1789   -4.2185    0.0000 H   0  0  0

+    7.3982    0.6861    0.0000 H   0  0  0

+   -3.3454    1.1131    0.0000 H   0  0  0

+   -3.3454   -4.4985    0.0000 H   0  0  0

+   -5.7682   -0.3074    0.0000 H   0  0  0

+   -7.1464   -3.9012    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  1

+  2  6  1  0

+  2  7  1  0

+  2  8  1  1

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  6

+  7 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  1  6

+ 15 18  2  0

+ 15 19  1  0

+ 18 20  1  0

+ 19 21  2  0

+ 20 22  2  0

+ 22 23  1  0

+  6 11  1  0

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+  9 14  1  0

+ 16 18  1  0

+ 21 22  1  0

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+  4 25  1  0

+  4 26  1  0

+  5 27  1  0

+  5 28  1  0

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+ 17 45  1  0

+ 19 46  1  0

+ 20 47  1  0

+ 21 48  1  0

+ 23 49  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+115-39-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+   -0.1546   -1.3552    0.1360 C   0  0  0

+   -0.0104   -2.2281   -1.0818 C   0  0  0

+    1.0850   -0.5108    0.2825 C   0  0  0

+   -1.3442   -0.4489   -0.0495 C   0  0  0

+   -0.3393   -2.1232    1.3335 O   0  0  0

+    0.3646   -3.5104   -0.7009 C   0  0  0

+   -0.1825   -1.9620   -2.4307 C   0  0  0

+    1.9965   -0.4372   -0.7548 C   0  0  0

+    1.3059    0.1934    1.4514 C   0  0  0

+   -2.5459   -0.7540    0.5618 C   0  0  0

+   -1.2300    0.6895   -0.8262 C   0  0  0

+    0.4259   -3.4358    1.0677 S   0  0  0

+    0.5836   -4.4979   -1.6253 C   0  0  0

+    0.0301   -2.9545   -3.3671 C   0  0  0

+    3.1340    0.3368   -0.6234 C   0  0  0

+    2.4420    0.9693    1.5884 C   0  0  0

+   -3.6389    0.0760    0.3937 C   0  0  0

+   -2.3193    1.5228   -0.9976 C   0  0  0

+    1.7818   -3.1940    1.4177 O   0  0  0

+   -0.3947   -4.4901    1.5517 O   0  0  0

+    0.4163   -4.2223   -2.9730 C   0  0  0

+    3.3609    1.0407    0.5512 C   0  0  0

+    4.3801    0.4363   -2.0422 Br  0  0  0

+    2.7436    1.9317    3.1880 Br  0  0  0

+   -3.5286    1.2161   -0.3894 C   0  0  0

+   -5.2825   -0.3426    1.2298 Br  0  0  0

+   -2.1620    3.0796   -2.0594 Br  0  0  0

+    4.4788    1.8028    0.6831 O   0  0  0

+   -4.6015    2.0339   -0.5563 O   0  0  0

+   -0.5408   -1.0966    0.0000 H   0  0  0

+    2.3080   -1.3205    0.0000 H   0  0  0

+    0.5534    0.7511    0.0000 H   0  0  0

+   -2.7324   -1.6719    0.0000 H   0  0  0

+   -0.3706    1.0619    0.0000 H   0  0  0

+    0.9327   -5.3670    0.0000 H   0  0  0

+   -0.8766   -3.1893    0.0000 H   0  0  0

+   -0.4387   -4.6048    0.0000 H   0  0  0

+    5.2527    2.3304    0.0000 H   0  0  0

+   -5.3464    2.6017    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  1  0

+  3  9  2  0

+  4 10  2  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  2  0

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+  9 16  1  0

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+ 11 18  2  0

+ 12 19  2  0

+ 12 20  2  0

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+ 15 22  1  0

+ 15 23  1  0

+ 16 24  1  0

+ 17 25  2  0

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+ 18 27  1  0

+ 22 28  1  0

+ 25 29  1  0

+  6 12  1  0

+ 14 21  1  0

+ 16 22  2  0

+ 18 25  1  0

+  7 30  1  0

+  8 31  1  0

+  9 32  1  0

+ 10 33  1  0

+ 11 34  1  0

+ 13 35  1  0

+ 14 36  1  0

+ 21 37  1  0

+ 28 38  1  0

+ 29 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+56183-24-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+    0.5292    0.2796   -0.1249 C   0  0  0

+   -0.2585   -0.8494    0.0107 C   0  0  0

+    1.9257    0.1562   -0.0665 C   0  0  0

+   -0.1090    1.6247   -0.3400 C   0  0  2

+   -1.7340   -0.7040   -0.0433 C   0  0  0

+    0.3258   -2.1115    0.1965 C   0  0  0

+    2.5056   -1.1237    0.1233 C   0  0  0

+    2.7615    1.2800   -0.1939 C   0  0  0

+   -1.4111    1.7351    0.4486 C   0  0  1

+   -0.3779    1.8072   -1.7315 O   0  0  0

+   -2.2989    0.5537    0.1641 C   0  0  0

+   -2.5498   -1.8018   -0.2970 C   0  0  0

+    1.6757   -2.2520    0.2524 C   0  0  0

+    3.9046   -1.2430    0.1781 C   0  0  0

+    4.1122    1.1252   -0.1351 C   0  0  0

+   -1.1186    1.7852    1.8465 O   0  0  0

+   -3.6694    0.7050    0.1115 C   0  0  0

+   -3.9202   -1.6386   -0.3452 C   0  0  0

+    4.6821   -0.1331    0.0502 C   0  0  0

+   -4.4776   -0.3887   -0.1425 C   0  0  0

+    0.6761    2.2978    0.0000 H   0  0  0

+   -0.2754   -2.9529    0.0000 H   0  0  0

+    2.3506    2.2290    0.0000 H   0  0  0

+   -1.9498    2.6178    0.0000 H   0  0  0

+   -1.2336    2.3879    0.0000 H   0  0  0

+   -2.1408   -2.7516    0.0000 H   0  0  0

+    2.0940   -3.1977    0.0000 H   0  0  0

+    4.3426   -2.1798    0.0000 H   0  0  0

+    4.7213    1.9609    0.0000 H   0  0  0

+   -0.0993    1.9598    0.0000 H   0  0  0

+   -4.0837    1.6525    0.0000 H   0  0  0

+   -4.5336   -2.4712    0.0000 H   0  0  0

+    5.7118   -0.2290    0.0000 H   0  0  0

+   -5.5056   -0.2768    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

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+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99803-60-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+    0.2791   -0.0301    0.9216 C   0  0  0

+   -1.0077   -0.0004    1.3425 O   0  0  0

+    0.9846    1.1637    0.7634 C   0  0  0

+    0.8930   -1.2542    0.6543 C   0  0  0

+   -1.9249    0.1336    0.0261 P   0  0  0

+    2.2788    1.1438    0.3407 C   0  0  0

+    2.1868   -1.2939    0.2306 C   0  0  0

+   -3.4611    0.3407    0.4612 O   0  0  0

+   -1.4374    1.3996   -0.8410 O   0  0  0

+   -1.7726   -1.4161   -0.9976 S   0  0  0

+    2.9072   -0.0906    0.0620 C   0  0  0

+    3.0384    2.4342    0.1702 C   0  0  0

+   -3.8033   -0.7604    1.3053 C   0  0  0

+   -2.3469    1.5250   -1.9360 C   0  0  0

+    4.1738   -0.1198   -0.3523 N   0  0  0

+    4.7119   -1.1859   -0.5915 O   0  0  0

+    0.4986    2.0309    0.0000 H   0  0  0

+    0.3579   -2.0921    0.0000 H   0  0  0

+    2.6637   -2.1662    0.0000 H   0  0  0

+    3.8951    1.9299    0.0000 H   0  0  0

+    3.5427    3.2909    0.0000 H   0  0  0

+    2.1817    2.9385    0.0000 H   0  0  0

+   -4.7526   -0.4654    0.0000 H   0  0  0

+   -4.0983   -1.7097    0.0000 H   0  0  0

+   -2.8540   -1.0554    0.0000 H   0  0  0

+   -2.2111    2.5098    0.0000 H   0  0  0

+   -3.3317    1.6608    0.0000 H   0  0  0

+   -2.4827    0.5402    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  5 10  2  0

+  6 11  1  0

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+  8 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 15 16  2  0

+  7 11  2  0

+  3 17  1  0

+  4 18  1  0

+  7 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+79-36-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  6                          1 V2000

+    0.6833    0.6458    0.0271 C   0  0  0

+   -0.4982   -0.1076   -0.5275 C   0  0  0

+    0.5131    1.6842    0.6199 O   0  0  0

+    2.2883    0.0174   -0.1798 Cl  0  0  0

+   -0.5672   -1.7488    0.2160 Cl  0  0  0

+   -2.0153    0.7890   -0.1464 Cl  0  0  0

+    0.5694   -0.7225    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2082-81-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 33                          1 V2000

+   -3.0765   -0.2294    0.0000 O   0  0  0

+   -4.2682    0.4005    0.0000 C   0  0  0

+   -1.8470    0.5431    0.0000 C   0  0  0

+   -5.5125   -0.3813    0.0000 C   0  0  0

+   -4.3137    1.6150    0.0000 O   0  0  0

+   -0.6477   -0.4070    0.0000 C   0  0  0

+   -5.4562   -1.8872    0.0000 C   0  0  0

+   -6.6891    0.2406    0.0000 C   0  0  0

+    0.6477    0.4070    0.0000 C   0  0  0

+    1.8470   -0.5431    0.0000 C   0  0  0

+    3.0765    0.2294    0.0000 O   0  0  0

+    4.2682   -0.4005    0.0000 C   0  0  0

+    5.5125    0.3813    0.0000 C   0  0  0

+    4.3137   -1.6150    0.0000 O   0  0  0

+    5.4562    1.8872    0.0000 C   0  0  0

+    6.6891   -0.2406    0.0000 C   0  0  0

+   -1.0786    1.3148    0.0000 H   0  0  0

+   -2.5269    1.3938    0.0000 H   0  0  0

+   -1.4161   -1.1787    0.0000 H   0  0  0

+    0.0322   -1.2577    0.0000 H   0  0  0

+   -6.5445   -1.9279    0.0000 H   0  0  0

+   -5.4155   -2.9755    0.0000 H   0  0  0

+   -4.3679   -1.8465    0.0000 H   0  0  0

+   -6.7298    1.3289    0.0000 H   0  0  0

+   -7.6112   -0.3388    0.0000 H   0  0  0

+    1.4161    1.1787    0.0000 H   0  0  0

+   -0.0322    1.2577    0.0000 H   0  0  0

+    1.0786   -1.3148    0.0000 H   0  0  0

+    2.5269   -1.3938    0.0000 H   0  0  0

+    6.5445    1.9279    0.0000 H   0  0  0

+    5.4155    2.9755    0.0000 H   0  0  0

+    4.3679    1.8465    0.0000 H   0  0  0

+    6.7298   -1.3289    0.0000 H   0  0  0

+    7.6112    0.3388    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  6  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 12 14  2  0

+ 13 15  1  0

+ 13 16  2  0

+  3 17  1  0

+  3 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+  8 25  1  0

+  9 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+535-80-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.9870    0.1732   -0.0034 C   0  0  0

+   -0.2013   -0.5593   -0.0030 C   0  0  0

+    0.9398    1.5689   -0.0010 C   0  0  0

+    2.2889   -0.5250   -0.0001 C   0  0  0

+   -1.4146    0.0999   -0.0003 C   0  0  0

+   -0.2787    2.2151    0.0017 C   0  0  0

+    3.4339    0.1848   -0.0004 O   0  0  0

+    2.3270   -1.7391    0.0029 O   0  0  0

+   -1.4535    1.4839    0.0025 C   0  0  0

+   -2.8941   -0.8083    0.0001 Cl  0  0  0

+   -0.1729   -1.5970    0.0000 H   0  0  0

+    1.8202    2.1190    0.0000 H   0  0  0

+   -0.3146    3.2526    0.0000 H   0  0  0

+    4.3162    0.7318    0.0000 H   0  0  0

+   -2.3680    1.9752    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  6  9  1  0

+  2 11  1  0

+  3 12  1  0

+  6 13  1  0

+  7 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+565-64-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+   -0.2357    0.1393   -0.4174 C   0  0  0

+   -1.6482    0.5388   -0.0763 C   0  0  0

+    0.7434    0.9528    0.4315 C   0  0  0

+   -0.0094   -1.6170   -0.0785 Cl  0  0  0

+   -2.5077   -0.3755    0.4002 O   0  0  0

+   -2.0070    1.6820   -0.2319 O   0  0  0

+    2.4334    0.4748    0.0235 Cl  0  0  0

+   -0.4488    1.1448    0.0000 H   0  0  0

+    1.2146    1.8662    0.0000 H   0  0  0

+   -0.0578    1.5966    0.0000 H   0  0  0

+   -3.2117   -1.1244    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  1  8  1  0

+  3  9  1  0

+  3 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+641-90-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -0.9919    1.0312   -0.0037 C   0  0  0

+   -1.0868   -0.3751   -0.0022 C   0  0  0

+    0.3321    1.6803   -0.0031 C   0  0  0

+   -2.1513    1.8031    0.0001 C   0  0  0

+    0.1365   -1.1988   -0.0005 C   0  0  0

+   -2.3427   -0.9820   -0.0018 C   0  0  0

+    1.5572    0.8531   -0.0009 C   0  0  0

+    0.4159    2.8930   -0.0040 O   0  0  0

+   -3.3920    1.1924    0.0053 C   0  0  0

+    1.4586   -0.5519   -0.0005 C   0  0  0

+    0.0529   -2.4123    0.0011 O   0  0  0

+   -3.4955   -0.1890   -0.0029 C   0  0  0

+   -2.4460   -2.3345    0.0001 O   0  0  0

+    2.8082    1.4563   -0.0002 C   0  0  0

+   -4.6408    2.0359    0.0098 C   0  0  0

+    2.6234   -1.3290    0.0004 C   0  0  0

+   -4.7198   -0.7755   -0.0030 O   0  0  0

+    3.9592    0.6726    0.0020 C   0  0  0

+    3.8664   -0.7101   -0.0002 C   0  0  0

+    2.5378   -2.6823    0.0023 O   0  0  0

+    5.1796    1.2666    0.0022 O   0  0  0

+   -2.0835    2.8453    0.0000 H   0  0  0

+   -2.5255   -3.3758    0.0000 H   0  0  0

+    2.8857    2.4978    0.0000 H   0  0  0

+   -4.0562    2.9013    0.0000 H   0  0  0

+   -5.5062    2.6205    0.0000 H   0  0  0

+   -5.2254    1.1705    0.0000 H   0  0  0

+   -5.6617   -1.2267    0.0000 H   0  0  0

+    4.7354   -1.2893    0.0000 H   0  0  0

+    2.4719   -3.7246    0.0000 H   0  0  0

+    6.1186    1.7237    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

+  3  8  2  0

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+  5 10  1  0

+  5 11  2  0

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+  6 13  1  0

+  7 14  1  0

+  9 15  1  0

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+  7 10  2  0

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+ 15 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+ 21 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+621-96-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    1.8754    0.3064   -0.0019 C   0  0  0

+    0.4185    0.5253   -0.0019 C   0  0  0

+    2.7483    1.3987   -0.0019 C   0  0  0

+    2.3886   -0.9938    0.0040 C   0  0  0

+   -0.4185   -0.5253   -0.0019 C   0  0  0

+    4.1097    1.1900   -0.0014 C   0  0  0

+    3.7516   -1.1944    0.0044 C   0  0  0

+   -1.8754   -0.3064   -0.0019 C   0  0  0

+    4.6165   -0.1054   -0.0009 C   0  0  0

+   -2.7483   -1.3987   -0.0018 C   0  0  0

+   -2.3886    0.9938    0.0040 C   0  0  0

+    5.9964   -0.3128   -0.0004 N   0  0  0

+   -4.1097   -1.1900   -0.0014 C   0  0  0

+   -3.7516    1.1944    0.0044 C   0  0  0

+   -4.6165    0.1054   -0.0009 C   0  0  0

+   -5.9964    0.3128   -0.0004 N   0  0  0

+    0.0369    1.4963    0.0000 H   0  0  0

+    2.3689    2.3705    0.0000 H   0  0  0

+    1.7403   -1.8112    0.0000 H   0  0  0

+   -0.0369   -1.4963    0.0000 H   0  0  0

+    4.7616    2.0045    0.0000 H   0  0  0

+    4.1354   -2.1645    0.0000 H   0  0  0

+   -2.3689   -2.3705    0.0000 H   0  0  0

+   -1.7403    1.8112    0.0000 H   0  0  0

+    6.3779   -1.2838    0.0000 H   0  0  0

+    6.6465    0.5031    0.0000 H   0  0  0

+   -4.7616   -2.0045    0.0000 H   0  0  0

+   -4.1354    2.1645    0.0000 H   0  0  0

+   -6.3779    1.2838    0.0000 H   0  0  0

+   -6.6465   -0.5031    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

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+  8 10  1  0

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+  9 12  1  0

+ 10 13  2  0

+ 11 14  1  0

+ 13 15  1  0

+ 15 16  1  0

+  7  9  2  0

+ 14 15  2  0

+  2 17  1  0

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+  7 22  1  0

+ 10 23  1  0

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+ 12 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1709-52-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    1.6004    0.2837   -0.2528 S   0  0  0

+   -0.1520    0.1451   -0.1315 C   0  0  0

+    2.2447   -0.3564    1.1319 N   0  0  0

+    1.9856   -0.5957   -1.3004 O   0  0  0

+    1.8820    1.6756   -0.2021 O   0  0  0

+   -0.8706    1.0867    0.5817 C   0  0  0

+   -0.8060   -0.9022   -0.7546 C   0  0  0

+    2.1204   -1.7908    1.4026 C   0  0  0

+   -2.2444    0.9810    0.6788 C   0  0  0

+   -2.1791   -1.0139   -0.6615 C   0  0  0

+   -2.9038   -0.0727    0.0591 C   0  0  0

+   -4.2928   -0.1828    0.1556 N   0  0  0

+    3.1675   -0.0184    0.0000 H   0  0  0

+   -0.4689    1.9836    0.0000 H   0  0  0

+   -0.2950   -1.7416    0.0000 H   0  0  0

+    1.1413   -1.7060    0.0000 H   0  0  0

+    2.0356   -2.7699    0.0000 H   0  0  0

+    3.0995   -1.8756    0.0000 H   0  0  0

+   -2.7532    1.8218    0.0000 H   0  0  0

+   -2.5769   -1.9125    0.0000 H   0  0  0

+   -4.8499    0.6268    0.0000 H   0  0  0

+   -4.7154   -1.0700    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  2  0

+  2  7  1  0

+  3  8  1  0

+  6  9  1  0

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+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+55256-58-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 43                          1 V2000

+    2.7731   -0.2378   -0.1242 C   0  0  0

+    1.5734   -0.8560    0.1619 C   0  0  0

+    2.8472    1.1476   -0.2326 C   0  0  0

+    4.1596   -0.7878   -0.3842 C   0  0  1

+    0.4201   -0.0797    0.3212 C   0  0  0

+    1.5122   -2.2055    0.2874 O   0  0  0

+    1.7001    1.9149   -0.0545 C   0  0  0

+    4.1196    1.5497   -0.4979 O   0  0  0

+    4.8808    0.4463   -1.0117 C   0  0  1

+    4.8902   -0.9248    0.9384 C   0  0  0

+    0.4754    1.3211    0.2385 C   0  0  0

+   -0.8937   -0.7113    0.5545 C   0  0  0

+    1.3642   -2.7366   -1.0309 C   0  0  0

+    6.1492    0.4124   -0.3297 O   0  0  0

+    5.9890   -0.2067    0.8610 C   0  0  0

+   -0.5823    2.1134    0.4471 O   0  0  0

+   -2.0415    0.1937    0.3256 C   0  0  0

+   -1.0211   -1.8713    0.9031 O   0  0  0

+   -1.7919    1.5723    0.2680 C   0  0  0

+   -3.3334   -0.3149    0.1672 C   0  0  0

+   -2.8699    2.4229    0.0104 C   0  0  0

+   -4.3835    0.5563   -0.0802 C   0  0  0

+   -3.5586   -1.6503    0.2552 O   0  0  0

+   -4.1396    1.9171   -0.1609 C   0  0  0

+   -5.9948   -0.0555   -0.2878 Cl  0  0  0

+   -3.5093   -2.1661   -1.0765 C   0  0  0

+    3.8757   -1.7696    0.0000 H   0  0  0

+    1.7706    2.9345    0.0000 H   0  0  0

+    5.3679    1.3448    0.0000 H   0  0  0

+    5.0900   -1.9271    0.0000 H   0  0  0

+    0.3796   -2.4622    0.0000 H   0  0  0

+    1.0898   -3.7212    0.0000 H   0  0  0

+    2.3488   -3.0110    0.0000 H   0  0  0

+    6.8193   -0.8027    0.0000 H   0  0  0

+   -2.7228    3.4343    0.0000 H   0  0  0

+   -4.9314    2.5634    0.0000 H   0  0  0

+   -4.5267   -2.2633    0.0000 H   0  0  0

+   -3.4121   -3.1835    0.0000 H   0  0  0

+   -2.4919   -2.0689    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

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+  5 11  1  0

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+  7 11  2  0

+  8  9  1  0

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+ 15 34  1  0

+ 21 35  1  0

+ 24 36  1  0

+ 26 37  1  0

+ 26 38  1  0

+ 26 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98033-21-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+   -0.2151   -0.5551   -0.0021 C   0  0  0

+   -1.2482    0.4032   -0.0012 C   0  0  0

+    1.1947   -0.1672   -0.0011 C   0  0  0

+   -0.5424   -1.9264    0.0019 C   0  0  0

+   -2.5858   -0.0188   -0.0017 C   0  0  0

+   -1.2821    1.8642    0.0009 C   0  0  0

+    2.1804   -1.1818   -0.0016 C   0  0  0

+    1.5826    1.1753   -0.0001 C   0  0  0

+   -1.8945   -2.3161    0.0063 C   0  0  0

+    0.4875   -2.8946    0.0019 C   0  0  0

+   -3.3688    1.1131   -0.0001 N   0  0  0

+   -2.8845   -1.3851   -0.0036 C   0  0  0

+   -2.5768    2.2267    0.0014 C   0  0  0

+    1.7891   -2.5395   -0.0026 C   0  0  0

+    3.5366   -0.8235   -0.0006 C   0  0  0

+    2.9245    1.4959    0.0004 C   0  0  0

+   -4.8337    1.1227   -0.0005 C   0  0  0

+    3.8933    0.4912    0.0009 C   0  0  0

+    3.3060    2.8001    0.0010 O   0  0  0

+   -0.4526    2.5087    0.0000 H   0  0  0

+    0.8574    1.9352    0.0000 H   0  0  0

+   -2.1412   -3.3372    0.0000 H   0  0  0

+    0.2336   -3.9139    0.0000 H   0  0  0

+   -3.8879   -1.6960    0.0000 H   0  0  0

+   -2.9269    3.2171    0.0000 H   0  0  0

+    2.5266   -3.2875    0.0000 H   0  0  0

+    4.2769   -1.5687    0.0000 H   0  0  0

+   -4.8268    2.1731    0.0000 H   0  0  0

+   -5.8841    1.1296    0.0000 H   0  0  0

+   -4.8406    0.0723    0.0000 H   0  0  0

+    4.9108    0.7522    0.0000 H   0  0  0

+    3.6009    3.8083    0.0000 H   0  0  0

+  1  2  1  0

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+  2  5  2  0

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+  3  7  2  0

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+ 15 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10087-89-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 50                          1 V2000

+   -1.2817   -0.2281   -0.4031 C   0  0  0

+   -2.5033   -1.0212   -0.0162 C   0  0  0

+   -1.4725    1.2134   -0.0070 C   0  0  0

+   -0.1186   -0.7675    0.2785 O   0  0  0

+   -1.0813   -0.3145   -1.8588 C   0  0  0

+   -2.3720   -2.1597    0.7564 C   0  0  0

+   -3.7560   -0.6069   -0.4294 C   0  0  0

+   -1.7032    2.1716   -0.9759 C   0  0  0

+   -1.4223    1.5764    1.3261 C   0  0  0

+    1.1006   -0.2462    0.0446 C   0  0  0

+   -0.9215   -0.3835   -3.0198 C   0  0  0

+   -3.4927   -2.8874    1.1113 C   0  0  0

+   -4.8763   -1.3344   -0.0746 C   0  0  0

+   -1.8781    3.4940   -0.6125 C   0  0  0

+   -1.5972    2.8984    1.6894 C   0  0  0

+    2.1953   -0.8298    0.5712 N   0  0  0

+    1.2138    0.7504   -0.6413 O   0  0  0

+   -4.7444   -2.4764    0.6935 C   0  0  0

+   -1.8223    3.8578    0.7197 C   0  0  0

+    3.5219   -0.2626    0.3168 C   0  0  0

+    4.4389   -0.5569    1.5056 C   0  0  0

+    4.1104   -0.8896   -0.9487 C   0  0  0

+    5.8244    0.0354    1.2398 C   0  0  0

+    5.4958   -0.2973   -1.2145 C   0  0  0

+    6.4129   -0.5915   -0.0257 C   0  0  0

+   -1.5302   -2.5560    0.0000 H   0  0  0

+   -3.8750    0.3159    0.0000 H   0  0  0

+   -2.6179    2.0015    0.0000 H   0  0  0

+   -0.4919    1.5737    0.0000 H   0  0  0

+   -0.0673   -0.7523    0.0000 H   0  0  0

+   -3.3727   -3.8100    0.0000 H   0  0  0

+   -5.7181   -0.9382    0.0000 H   0  0  0

+   -2.8085    3.5036    0.0000 H   0  0  0

+   -0.6820    3.0659    0.0000 H   0  0  0

+    2.1554   -1.7594    0.0000 H   0  0  0

+   -5.4654   -3.0645    0.0000 H   0  0  0

+   -1.8587    4.7875    0.0000 H   0  0  0

+    3.4784    0.6668    0.0000 H   0  0  0

+    3.9166   -1.3269    0.0000 H   0  0  0

+    5.0307   -1.2748    0.0000 H   0  0  0

+    3.3625   -1.4431    0.0000 H   0  0  0

+    4.5732   -1.6968    0.0000 H   0  0  0

+    6.5722    0.5889    0.0000 H   0  0  0

+    5.3616    0.8426    0.0000 H   0  0  0

+    6.0180    0.4728    0.0000 H   0  0  0

+    4.9039    0.4206    0.0000 H   0  0  0

+    6.4541   -1.5210    0.0000 H   0  0  0

+    7.2702   -0.2300    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  2  0

+  3  9  1  0

+  4 10  1  0

+  5 11  3  0

+  6 12  1  0

+  7 13  2  0

+  8 14  1  0

+  9 15  2  0

+ 10 16  1  0

+ 10 17  2  0

+ 12 18  2  0

+ 14 19  2  0

+ 16 20  1  0

+ 20 21  1  0

+ 20 22  1  0

+ 21 23  1  0

+ 22 24  1  0

+ 23 25  1  0

+ 13 18  1  0

+ 15 19  1  0

+ 24 25  1  0

+  6 26  1  0

+  7 27  1  0

+  8 28  1  0

+  9 29  1  0

+ 11 30  1  0

+ 12 31  1  0

+ 13 32  1  0

+ 14 33  1  0

+ 15 34  1  0

+ 16 35  1  0

+ 18 36  1  0

+ 19 37  1  0

+ 20 38  1  0

+ 21 39  1  0

+ 21 40  1  0

+ 22 41  1  0

+ 22 42  1  0

+ 23 43  1  0

+ 23 44  1  0

+ 24 45  1  0

+ 24 46  1  0

+ 25 47  1  0

+ 25 48  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+145-49-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -1.2367    0.7648    0.0527 C   0  0  0

+   -1.3034   -0.6446    0.0520 C   0  0  0

+    0.0669    1.4337    0.2055 C   0  0  0

+   -2.4079    1.5128   -0.0974 C   0  0  0

+   -0.0670   -1.4340    0.2040 C   0  0  0

+   -2.5378   -1.2780   -0.0929 C   0  0  0

+    1.3030    0.6443    0.0509 C   0  0  0

+    0.1231    2.6231    0.4558 O   0  0  0

+   -3.6329    0.8589   -0.2468 C   0  0  0

+   -2.3537    2.8994   -0.0976 N   0  0  0

+    1.2364   -0.7647    0.0504 C   0  0  0

+   -0.1228   -2.6236    0.4535 O   0  0  0

+   -3.6966   -0.5155   -0.2365 C   0  0  0

+   -2.6108   -2.6324   -0.0946 O   0  0  0

+    2.5375    1.2781   -0.0949 C   0  0  0

+    2.4084   -1.5127   -0.0962 C   0  0  0

+    3.6959    0.5161   -0.2399 C   0  0  0

+    2.6104    2.6326   -0.0951 O   0  0  0

+    3.6336   -0.8588   -0.2408 C   0  0  0

+    2.3543   -2.8993   -0.0984 N   0  0  0

+   -4.5128    1.4147    0.0000 H   0  0  0

+   -1.4327    3.3842    0.0000 H   0  0  0

+   -3.2340    3.4546    0.0000 H   0  0  0

+   -4.6239   -0.9880    0.0000 H   0  0  0

+   -2.6668   -3.6716    0.0000 H   0  0  0

+    4.6229    0.9891    0.0000 H   0  0  0

+    2.6663    3.6719    0.0000 H   0  0  0

+    4.5138   -1.4142    0.0000 H   0  0  0

+    1.4334   -3.3841    0.0000 H   0  0  0

+    3.2346   -3.4544    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+ 11 16  1  0

+ 15 17  2  0

+ 15 18  1  0

+ 16 19  2  0

+ 16 20  1  0

+  7 11  2  0

+  9 13  2  0

+ 17 19  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 17 26  1  0

+ 18 27  1  0

+ 19 28  1  0

+ 20 29  1  0

+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-18-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+    1.1786    0.0001   -0.2959 C   0  0  0

+    0.0000    0.0001    0.5811 N   0  0  0

+    2.0182    1.2494   -0.0217 C   0  0  0

+    2.0184   -1.2491   -0.0215 C   0  0  0

+   -1.1786   -0.0002   -0.2958 C   0  0  0

+   -2.0182   -1.2494   -0.0213 C   0  0  0

+   -2.0184    1.2491   -0.0217 C   0  0  0

+    0.6479   -0.9962    0.0000 H   0  0  0

+   -0.0001    1.1290    0.0000 H   0  0  0

+    2.9551    0.6197    0.0000 H   0  0  0

+    2.6479    2.1863    0.0000 H   0  0  0

+    1.0813    1.8791    0.0000 H   0  0  0

+    1.0815   -1.8789    0.0000 H   0  0  0

+    2.6482   -2.1860    0.0000 H   0  0  0

+    2.9553   -0.6193    0.0000 H   0  0  0

+   -0.6477   -0.9964    0.0000 H   0  0  0

+   -2.9551   -0.6197    0.0000 H   0  0  0

+   -2.6479   -2.1863    0.0000 H   0  0  0

+   -1.0813   -1.8791    0.0000 H   0  0  0

+   -1.0815    1.8789    0.0000 H   0  0  0

+   -2.6482    2.1860    0.0000 H   0  0  0

+   -2.9553    0.6193    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  5  6  1  0

+  5  7  1  0

+  1  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  7 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4901-51-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.5014    0.6220    0.0017 C   0  0  0

+   -1.3827   -0.4442    0.0008 C   0  0  0

+    0.8641    0.3920    0.0010 C   0  0  0

+   -1.1074    2.2487   -0.0035 Cl  0  0  0

+   -0.8972   -1.7448   -0.0009 C   0  0  0

+   -3.0947   -0.1561    0.0023 Cl  0  0  0

+    1.3491   -0.9045   -0.0002 C   0  0  0

+    1.9689    1.7311    0.0022 Cl  0  0  0

+    0.4705   -1.9726   -0.0017 C   0  0  0

+   -1.7618   -2.7938   -0.0014 O   0  0  0

+    3.0615   -1.1900   -0.0006 Cl  0  0  0

+    0.8356   -2.9463    0.0000 H   0  0  0

+   -2.4232   -3.5963    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  2  0

+  5 10  1  0

+  7 11  1  0

+  7  9  1  0

+  9 12  1  0

+ 10 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+590-17-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  6  5                          1 V2000

+   -1.9154   -0.1708    0.0000 C   0  0  0

+   -0.7196   -1.0293    0.0000 C   0  0  0

+   -2.8381    0.4917    0.0000 N   0  0  0

+    0.8937    0.0942    0.0000 Br  0  0  0

+   -1.4607   -1.8476    0.0000 H   0  0  0

+    0.0097   -1.8582    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  3  0

+  2  4  1  0

+  2  5  1  0

+  2  6  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1951-56-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+   -0.9417    0.0421   -0.0266 C   0  0  0

+   -2.1030   -0.6433   -0.0769 O   0  0  0

+   -1.2475    1.3799    0.1140 C   0  0  0

+    0.3588   -0.5135   -0.0988 C   0  0  0

+   -3.1301    0.2114    0.0265 C   0  0  0

+   -2.6475    1.4682    0.1459 C   0  0  0

+    1.4460    0.2949   -0.0355 C   0  0  0

+   -4.5628   -0.1611    0.0115 N   0  3  0

+    2.7461   -0.2605   -0.1077 C   0  0  0

+   -5.4173    0.7010    0.1129 O   0  0  0

+   -4.8871   -1.3296   -0.1022 O   0  5  0

+    3.8264    0.5428   -0.0447 N   0  0  0

+    2.8883   -1.4640   -0.2268 O   0  0  0

+    5.1719   -0.0319   -0.1195 C   0  0  0

+    6.1241    0.9805   -0.7591 C   0  0  0

+    5.6604   -0.3716    1.2900 C   0  0  0

+   -0.5909    2.1523    0.0000 H   0  0  0

+    0.4780   -1.5202    0.0000 H   0  0  0

+   -3.1950    2.3213    0.0000 H   0  0  0

+    1.3268    1.3016    0.0000 H   0  0  0

+    3.7072    1.5495    0.0000 H   0  0  0

+    4.6809   -0.9188    0.0000 H   0  0  0

+    6.8625    0.2860    0.0000 H   0  0  0

+    6.8186    1.7189    0.0000 H   0  0  0

+    5.3857    1.6750    0.0000 H   0  0  0

+    5.0816   -1.2039    0.0000 H   0  0  0

+    6.4927   -0.9504    0.0000 H   0  0  0

+    6.2392    0.4607    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  2  0

+  8 11  1  0

+  9 12  1  0

+  9 13  2  0

+ 12 14  1  0

+ 14 15  1  0

+ 14 16  1  0

+  5  6  2  0

+  3 17  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+ 12 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57491-68-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -2.7328    0.0432   -0.0017 C   0  0  0

+   -4.0799    0.4083   -0.0013 C   0  0  0

+   -1.4811    1.2833    0.0003 S   0  0  0

+   -2.3824   -1.2987    0.0022 C   0  0  0

+   -5.0594   -0.5724   -0.0024 C   0  0  0

+   -4.4407    1.7610    0.0006 N   0  0  0

+    0.0000    0.2360   -0.0011 C   0  0  0

+   -3.3666   -2.2702    0.0063 C   0  0  0

+   -4.7007   -1.9083   -0.0039 C   0  0  0

+    1.4811    1.2833    0.0007 S   0  0  0

+    2.7328    0.0432   -0.0010 C   0  0  0

+    4.0799    0.4083   -0.0003 C   0  0  0

+    2.3824   -1.2987    0.0027 C   0  0  0

+    5.0594   -0.5724   -0.0017 C   0  0  0

+    4.4407    1.7610    0.0013 N   0  0  0

+    3.3666   -2.2702    0.0013 C   0  0  0

+    4.7007   -1.9083   -0.0038 C   0  0  0

+   -1.3794   -1.5744    0.0000 H   0  0  0

+   -6.0643   -0.3038    0.0000 H   0  0  0

+   -3.7043    2.4957    0.0000 H   0  0  0

+   -5.4451    2.0314    0.0000 H   0  0  0

+   -0.6927   -0.5400    0.0000 H   0  0  0

+    0.6927   -0.5400    0.0000 H   0  0  0

+   -3.1022   -3.2762    0.0000 H   0  0  0

+   -5.4372   -2.6429    0.0000 H   0  0  0

+    1.3794   -1.5744    0.0000 H   0  0  0

+    6.0643   -0.3038    0.0000 H   0  0  0

+    5.4451    2.0314    0.0000 H   0  0  0

+    3.7043    2.4957    0.0000 H   0  0  0

+    3.1022   -3.2762    0.0000 H   0  0  0

+    5.4372   -2.6429    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 11 13  2  0

+ 12 14  2  0

+ 12 15  1  0

+ 13 16  1  0

+ 14 17  1  0

+  8  9  2  0

+ 16 17  2  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  6 21  1  0

+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2832-19-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+   -0.1458    0.2134   -0.1636 C   0  0  0

+   -1.3299    0.8566   -0.1867 N   0  0  0

+    1.1141    0.9663    0.1782 C   0  0  0

+   -0.0948   -0.9724   -0.4129 O   0  0  0

+   -2.5547    0.1247   -0.5190 C   0  0  0

+    2.5206   -0.1606    0.1257 Cl  0  0  0

+   -3.1347   -0.4009    0.6766 O   0  0  0

+   -1.3512    1.8968    0.0000 H   0  0  0

+    1.8563    1.6953    0.0000 H   0  0  0

+    0.4783    1.7898    0.0000 H   0  0  0

+   -2.6388    1.1617    0.0000 H   0  0  0

+   -3.5221    0.5075    0.0000 H   0  0  0

+   -3.9056   -1.0995    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  5 11  1  0

+  5 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+69839-83-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.4610    0.0245    0.0040 C   0  0  0

+    0.4781   -1.0101    0.0034 C   0  0  0

+   -0.0313    1.3538    0.0022 C   0  0  0

+   -1.9039   -0.2864    0.0005 C   0  0  0

+    1.8274   -0.7140    0.0009 C   0  0  0

+    1.3161    1.6424   -0.0003 C   0  0  0

+   -2.8085    0.7127    0.0011 N   0  0  0

+   -2.2765   -1.4437   -0.0029 O   0  0  0

+    2.2493    0.6146   -0.0009 C   0  0  0

+    2.7441   -1.7187   -0.0002 O   0  0  0

+   -4.1928    0.4145   -0.0022 O   0  0  0

+    3.5761    0.9041   -0.0029 O   0  0  0

+    0.1624   -1.9996    0.0000 H   0  0  0

+   -0.7275    2.1246    0.0000 H   0  0  0

+    1.6342    2.6311    0.0000 H   0  0  0

+   -2.4903    1.7014    0.0000 H   0  0  0

+    3.4441   -2.4859    0.0000 H   0  0  0

+   -5.2081    0.1958    0.0000 H   0  0  0

+    4.5908    1.1255    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  7 11  1  0

+  9 12  1  0

+  6  9  1  0

+  2 13  1  0

+  3 14  1  0

+  6 15  1  0

+  7 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2871-01-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.0263    0.5393   -0.0963 C   0  0  0

+    0.8085   -0.5692   -0.0513 C   0  0  0

+    0.5146    1.8179   -0.0573 C   0  0  0

+   -1.4128    0.3682   -0.1867 N   0  0  0

+    2.1767   -0.4004    0.0321 C   0  0  0

+    0.2321   -1.9318   -0.0933 N   0  3  0

+    1.8824    1.9866    0.0261 C   0  0  0

+   -2.2936    1.5379   -0.2341 C   0  0  0

+    2.7174    0.8778    0.0710 C   0  0  0

+    0.6648   -2.7990    0.6444 O   0  0  0

+   -0.6749   -2.1859   -0.8655 O   0  5  0

+   -3.7492    1.0766   -0.3313 C   0  0  0

+    4.1043    1.0489    0.1560 N   0  0  0

+   -4.0741    0.2816    0.8109 O   0  0  0

+   -0.1126    2.6487    0.0000 H   0  0  0

+   -1.8194   -0.5901    0.0000 H   0  0  0

+    2.8039   -1.2312    0.0000 H   0  0  0

+    2.2890    2.9449    0.0000 H   0  0  0

+   -1.3968    2.0665    0.0000 H   0  0  0

+   -2.7178    2.4885    0.0000 H   0  0  0

+   -3.8275    2.1146    0.0000 H   0  0  0

+   -4.7775    1.2387    0.0000 H   0  0  0

+    4.7312    0.2179    0.0000 H   0  0  0

+    4.5105    2.0073    0.0000 H   0  0  0

+   -4.4679   -0.6820    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  2  0

+  6 11  1  0

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+  9 13  1  0

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+  7  9  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112-80-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 53                          1 V2000

+    1.2905   -1.5114    0.3558 C   0  0  0

+    0.4332   -2.6998   -0.0840 C   0  0  0

+    2.7061   -1.6692   -0.2029 C   0  0  0

+   -0.9611   -2.5443    0.4664 C   0  0  0

+    3.5634   -0.4808    0.2369 C   0  0  0

+   -1.9834   -2.4744   -0.3497 C   0  0  0

+    4.9790   -0.6387   -0.3219 C   0  0  0

+   -3.3776   -2.3189    0.2007 C   0  0  0

+    5.8363    0.5498    0.1179 C   0  0  0

+   -3.9933   -1.0222   -0.3289 C   0  0  0

+    7.2519    0.3919   -0.4409 C   0  0  0

+   -5.4088   -0.8643    0.2299 C   0  0  0

+    8.0963    1.5625   -0.0077 C   0  0  0

+   -6.0245    0.4324   -0.2997 C   0  0  0

+    9.3829    1.6374   -0.3832 O   0  0  0

+    7.6154    2.4336    0.6776 O   0  0  0

+   -7.4400    0.5903    0.2591 C   0  0  0

+   -8.0556    1.8870   -0.2705 C   0  0  0

+   -9.4712    2.0449    0.2883 C   0  0  0

+  -10.0868    3.3416   -0.2412 C   0  0  0

+    1.5881   -0.4854    0.0000 H   0  0  0

+    0.3303   -1.0432    0.0000 H   0  0  0

+    0.1356   -3.7258    0.0000 H   0  0  0

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+    5.9392   -1.1069    0.0000 H   0  0  0

+   -4.4104   -2.5920    0.0000 H   0  0  0

+   -3.2989   -3.3843    0.0000 H   0  0  0

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+   -2.9605   -0.7491    0.0000 H   0  0  0

+   -4.0720    0.0432    0.0000 H   0  0  0

+    6.9543   -0.6341    0.0000 H   0  0  0

+    8.2121   -0.0763    0.0000 H   0  0  0

+   -6.4416   -1.1374    0.0000 H   0  0  0

+   -5.3301   -1.9297    0.0000 H   0  0  0

+   -4.9917    0.7055    0.0000 H   0  0  0

+   -6.1032    1.4978    0.0000 H   0  0  0

+   10.4494    1.6995    0.0000 H   0  0  0

+   -8.4728    0.3173    0.0000 H   0  0  0

+   -7.3614   -0.4751    0.0000 H   0  0  0

+   -7.0228    2.1600    0.0000 H   0  0  0

+   -8.1343    2.9524    0.0000 H   0  0  0

+  -10.5040    1.7719    0.0000 H   0  0  0

+   -9.3925    0.9795    0.0000 H   0  0  0

+   -9.1217    3.7998    0.0000 H   0  0  0

+  -10.5450    4.3067    0.0000 H   0  0  0

+  -11.0519    2.8834    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  2  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  8 10  1  0

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+ 14 17  1  0

+ 17 18  1  0

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+ 19 20  1  0

+  1 21  1  0

+  1 22  1  0

+  2 23  1  0

+  2 24  1  0

+  3 25  1  0

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+  4 27  1  0

+  5 28  1  0

+  5 29  1  0

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+  7 31  1  0

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+  8 33  1  0

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+  9 35  1  0

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+ 19 50  1  0

+ 19 51  1  0

+ 20 52  1  0

+ 20 53  1  0

+ 20 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2451-62-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+   -0.0027   -1.1580    0.4741 N   0  0  0

+   -1.1161   -0.5652   -0.0008 C   0  0  0

+    1.1151   -0.4316    0.6725 C   0  0  0

+   -0.0093   -2.5906    0.7802 C   0  0  0

+   -1.1117    0.7539   -0.2771 N   0  0  0

+   -2.1238   -1.2202   -0.1801 O   0  0  0

+    1.1194    0.8875    0.3962 N   0  0  0

+    2.1190   -0.9661    1.1003 O   0  0  0

+    0.4092   -3.3795   -0.4621 C   0  0  0

+    0.0059    1.4804   -0.0782 C   0  0  0

+   -2.3220    1.3982   -0.7933 C   0  0  0

+    2.3347    1.6769    0.6110 C   0  0  0

+    0.4024   -4.8757   -0.1424 C   0  0  0

+   -0.6581   -4.2420   -0.8606 O   0  0  0

+    0.0096    2.6698   -0.3266 O   0  0  0

+   -3.1675    1.9065    0.3761 C   0  0  0

+    3.1809    1.6676   -0.6637 C   0  0  0

+   -4.4314    2.5794   -0.1629 C   0  0  0

+   -4.4376    1.2518    0.3656 O   0  0  0

+    4.4501    2.4920   -0.4394 C   0  0  0

+    4.4469    1.0638   -0.3906 O   0  0  0

+   -0.9416   -2.2353    0.0000 H   0  0  0

+   -0.6699   -3.3383    0.0000 H   0  0  0

+    1.3779   -3.1408    0.0000 H   0  0  0

+   -3.1862    0.8996    0.0000 H   0  0  0

+   -2.3050    0.4006    0.0000 H   0  0  0

+    2.6664    2.6179    0.0000 H   0  0  0

+    1.5507    2.2940    0.0000 H   0  0  0

+    0.0504   -5.8093    0.0000 H   0  0  0

+    1.3835   -5.0568    0.0000 H   0  0  0

+   -2.6759    2.7747    0.0000 H   0  0  0

+    2.9554    0.6957    0.0000 H   0  0  0

+   -4.1103    3.5240    0.0000 H   0  0  0

+   -5.4154    2.7444    0.0000 H   0  0  0

+    5.4298    2.6809    0.0000 H   0  0  0

+    4.0770    3.4173    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

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+  7 10  1  0

+ 13 14  1  0

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+ 11 25  1  0

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+ 12 28  1  0

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+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88-53-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -2.1868   -0.4300    0.0003 S   0  0  0

+   -2.7329   -0.0442   -1.2536 O   0  0  0

+   -2.7178   -0.0806    1.2712 O   0  0  0

+   -2.1343   -1.9509   -0.0220 O   0  0  0

+   -0.5246    0.1546   -0.0012 C   0  0  0

+   -0.2679    1.5194    0.0020 C   0  0  0

+    0.5243   -0.7442    0.0003 C   0  0  0

+   -1.3270    2.4309    0.0068 N   0  0  0

+    1.0439    1.9768    0.0008 C   0  0  0

+    1.8297   -0.2858   -0.0009 C   0  0  0

+    2.0885    1.0738   -0.0035 C   0  0  0

+    3.1456   -1.4182    0.0015 Cl  0  0  0

+    3.5118    1.5692   -0.0048 C   0  0  0

+   -2.0984   -2.9918    0.0000 H   0  0  0

+    0.3323   -1.7679    0.0000 H   0  0  0

+   -1.1333    3.4543    0.0000 H   0  0  0

+   -2.3101    2.0869    0.0000 H   0  0  0

+    1.2392    2.9999    0.0000 H   0  0  0

+    3.8542    0.5855    0.0000 H   0  0  0

+    4.4955    1.9116    0.0000 H   0  0  0

+    3.1694    2.5529    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  2  0

+  4  1  1  0

+  5  1  1  0

+  6  5  2  0

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+ 10 11  1  0

+  4 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 13 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+513-31-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+   -0.4856    0.3002    0.0033 C   0  0  0

+    0.5274   -0.8156    0.0042 C   0  0  0

+   -0.0855    1.5489   -0.0002 C   0  0  0

+   -2.3336   -0.1006   -0.0006 Br  0  0  0

+    2.3402   -0.0548   -0.0005 Br  0  0  0

+   -0.5068   -1.5600    0.0000 H   0  0  0

+    1.1502   -1.9273    0.0000 H   0  0  0

+    1.1598    1.8189    0.0000 H   0  0  0

+   -0.9420    2.4924    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+33229-34-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 39                          1 V2000

+   -1.4739   -0.2395   -0.1899 C   0  0  0

+   -2.8712   -0.2311   -0.1039 N   0  0  0

+   -0.7294    0.7014    0.5096 C   0  0  0

+   -0.8321   -1.1919   -0.9700 C   0  0  0

+   -3.6733    0.1982   -1.2522 C   0  0  0

+   -3.5313   -0.6516    1.1345 C   0  0  0

+    0.6487    0.6932    0.4247 C   0  0  0

+    0.5464   -1.2002   -1.0549 C   0  0  0

+   -3.6972    1.7267   -1.3146 C   0  0  0

+   -3.6419   -2.1774    1.1608 C   0  0  0

+    1.2903   -0.2557   -0.3606 C   0  0  0

+    1.4420    1.6959    1.1702 N   0  3  0

+   -2.4430    2.2030   -1.8065 O   0  0  0

+   -2.3598   -2.7431    1.4405 O   0  0  0

+    2.6876   -0.2638   -0.4471 N   0  0  0

+    1.1318    1.9929    2.3099 O   0  0  0

+    2.4051    2.2240    0.6439 O   0  5  0

+    3.3645   -1.2647   -1.2754 C   0  0  0

+    4.8778   -1.0537   -1.1957 C   0  0  0

+    5.3068   -1.1889    0.1607 O   0  0  0

+   -1.1331    1.5421    0.0000 H   0  0  0

+   -1.2726   -2.0139    0.0000 H   0  0  0

+   -4.5949    0.3407    0.0000 H   0  0  0

+   -3.9688   -0.6863    0.0000 H   0  0  0

+   -3.8546    0.2231    0.0000 H   0  0  0

+   -4.4546   -0.7825    0.0000 H   0  0  0

+    0.9510   -2.0404    0.0000 H   0  0  0

+   -3.9254    2.6309    0.0000 H   0  0  0

+   -4.6217    1.6045    0.0000 H   0  0  0

+   -4.5583   -2.0043    0.0000 H   0  0  0

+   -3.9185   -3.0680    0.0000 H   0  0  0

+   -1.5712    2.5341    0.0000 H   0  0  0

+   -1.5066   -3.1196    0.0000 H   0  0  0

+    3.1273    0.5586    0.0000 H   0  0  0

+    2.5218   -1.6641    0.0000 H   0  0  0

+    3.6317   -2.1582    0.0000 H   0  0  0

+    5.4649   -0.3291    0.0000 H   0  0  0

+    4.4191   -0.2417    0.0000 H   0  0  0

+    6.1963   -1.4692    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 15 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+ 19 37  1  0

+ 19 38  1  0

+ 20 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+65267-04-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+    0.6325   -0.5358   -0.3542 N   0  0  0

+   -0.3648    0.3707   -0.3643 C   0  0  0

+    2.0064   -0.1166   -0.6421 C   0  0  0

+    0.3781   -1.7717   -0.0858 N   0  0  0

+   -1.6288   -0.0150   -0.0994 N   0  0  0

+   -0.1244    1.5355   -0.6121 O   0  0  0

+    2.7012    0.2833    0.6611 C   0  0  0

+    1.2793   -2.5909   -0.0766 O   0  0  0

+   -2.7128    0.9704   -0.1104 C   0  0  0

+    4.3921    0.7992    0.3067 Cl  0  0  0

+   -4.0161    0.2870    0.2145 C   0  0  0

+   -5.1581    1.0012    0.2615 N   0  0  0

+   -4.0373   -0.9056    0.4335 O   0  0  0

+    1.8548   -1.1057    0.0000 H   0  0  0

+    2.8321   -0.6819    0.0000 H   0  0  0

+   -1.8480   -0.9914    0.0000 H   0  0  0

+    2.8528    1.2724    0.0000 H   0  0  0

+    1.8755    0.8486    0.0000 H   0  0  0

+   -1.9581    1.6275    0.0000 H   0  0  0

+   -3.2775    1.7965    0.0000 H   0  0  0

+   -5.1228    2.0013    0.0000 H   0  0  0

+   -6.0418    0.5317    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

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+  7 17  1  0

+  7 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-02-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.5817    0.0001   -0.0011 C   0  0  0

+   -2.0617    0.0000   -0.0006 N   0  3  0

+    0.1084    1.1980    0.0006 C   0  0  0

+    0.1086   -1.1982    0.0025 C   0  0  0

+   -2.6707   -1.0548   -0.0021 O   0  0  0

+   -2.6707    1.0548    0.0013 O   0  5  0

+    1.4900    1.2007    0.0006 C   0  0  0

+    1.4898   -1.2009    0.0025 C   0  0  0

+    2.1848    0.0001   -0.0011 C   0  0  0

+    3.5438    0.0001   -0.0016 O   0  0  0

+   -0.4112    2.0949    0.0000 H   0  0  0

+   -0.4110   -2.0951    0.0000 H   0  0  0

+    2.0069    2.0991    0.0000 H   0  0  0

+    2.0067   -2.0993    0.0000 H   0  0  0

+    4.5803    0.0001    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  7  9  2  0

+  9 10  1  0

+  8  9  1  0

+  3 11  1  0

+  4 12  1  0

+  7 13  1  0

+  8 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+19770-52-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+    0.0000    0.3388    0.0037 C   0  0  0

+   -1.1463    1.1376    0.0007 C   0  0  0

+    1.1463    1.1376    0.0032 C   0  0  0

+    0.0000   -1.1088    0.0014 C   0  0  0

+   -2.3877    0.4629   -0.0003 C   0  0  0

+   -0.6836    2.4705    0.0000 C   0  0  0

+    2.3877    0.4629    0.0027 C   0  0  0

+    0.6837    2.4705    0.0018 C   0  0  0

+   -1.2381   -1.7667   -0.0020 C   0  0  0

+    1.2381   -1.7667    0.0005 C   0  0  0

+   -2.4150   -1.0047    0.0061 C   0  0  0

+   -3.6002    1.1655   -0.0082 C   0  0  0

+    2.4149   -1.0048    0.0009 C   0  0  0

+    3.6002    1.1655    0.0042 C   0  0  0

+   -3.6717   -1.6508    0.0072 C   0  0  0

+   -4.7778    0.4816   -0.0083 C   0  0  0

+    3.6716   -1.6509   -0.0054 C   0  0  0

+    4.7779    0.4817   -0.0012 C   0  0  0

+   -4.8105   -0.9108    0.0000 C   0  0  0

+    4.8105   -0.9108   -0.0070 C   0  0  0

+   -1.2931    3.3273    0.0000 H   0  0  0

+    1.2933    3.3273    0.0000 H   0  0  0

+   -1.2834   -2.8172    0.0000 H   0  0  0

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+   -3.6007    2.2170    0.0000 H   0  0  0

+    3.6007    2.2170    0.0000 H   0  0  0

+   -3.7250   -2.7009    0.0000 H   0  0  0

+   -5.6829    1.0168    0.0000 H   0  0  0

+    3.7249   -2.7010    0.0000 H   0  0  0

+    5.6830    1.0170    0.0000 H   0  0  0

+   -5.7405   -1.4015    0.0000 H   0  0  0

+    5.7404   -1.4015    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  6  8  2  0

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+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75607-61-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 42                          1 V2000

+    0.7667   -0.5148   -0.1173 C   0  0  2

+   -0.4063    0.0804    0.5277 N   0  0  0

+    0.9577   -1.9219    0.3874 C   0  0  0

+    2.0073    0.3179    0.2122 C   0  0  0

+   -1.6232   -0.0468   -0.0375 C   0  0  0

+    1.9820   -2.6687   -0.0702 N   0  0  0

+    0.1895   -2.3822    1.2053 O   0  0  0

+    1.7775    2.0116   -0.3952 S   0  0  0

+   -2.8298    0.5654    0.6260 C   0  0  0

+   -1.7472   -0.6540   -1.0800 O   0  0  0

+    2.1676   -4.0366    0.4204 C   0  0  0

+    3.3539    2.7473    0.1188 C   0  0  0

+   -4.0753    0.2771   -0.2146 C   0  0  0

+    3.3742   -4.6489   -0.2431 C   0  0  0

+    3.3905    4.2186   -0.2992 C   0  0  0

+   -5.3003    0.8986    0.4590 C   0  0  1

+    3.7388   -5.9058    0.0553 O   0  0  0

+    4.0136   -4.0083   -1.0436 O   0  0  0

+    4.9574    4.9498    0.2117 Cl  0  0  0

+   -6.5271    0.6146   -0.3689 C   0  0  0

+   -5.4690    0.3198    1.7986 N   0  0  0

+   -6.9005    1.4724   -1.3315 O   0  0  0

+   -7.1745   -0.3852   -0.1663 O   0  0  0

+   -0.0353   -1.0850    0.0000 H   0  0  0

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+    2.4256   -0.5728    0.0000 H   0  0  0

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+    2.8271   -2.1646    0.0000 H   0  0  0

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+   -4.7538   -0.4356    0.0000 H   0  0  0

+   -3.5874   -0.5775    0.0000 H   0  0  0

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+    2.4146    4.0921    0.0000 H   0  0  0

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+    4.0129   -6.8509    0.0000 H   0  0  0

+   -6.4248    0.0859    0.0000 H   0  0  0

+   -4.7885   -0.3910    0.0000 H   0  0  0

+   -7.2933    2.3747    0.0000 H   0  0  0

+  1  2  1  0

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+ 17 40  1  0

+ 21 41  1  0

+ 21 42  1  0

+ 22 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6724-53-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 67 68                          1 V2000

+   -5.7939    0.2300   -0.1853 C   0  0  0

+   -7.0137    0.4529   -1.0817 C   0  0  0

+   -5.6596    1.3987    0.7930 C   0  0  0

+   -5.9677   -1.0730    0.5976 C   0  0  0

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+   -6.7979    1.3426    1.8138 C   0  0  0

+   -4.3170    1.3031    1.5204 C   0  0  0

+   -4.6141   -1.7744    0.7273 C   0  0  0

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+   -8.2663   -0.3954   -3.0701 C   0  0  0

+   -6.6636    2.5112    2.7921 C   0  0  0

+   -4.1827    2.4717    2.4987 C   0  0  0

+   -4.7454   -2.9638    1.6806 C   0  0  0

+   -4.1774   -2.2421   -0.5926 N   0  0  0

+   -8.1784    0.9888   -3.7159 C   0  0  0

+   -5.3209    2.4157    3.5196 C   0  0  0

+   -3.3785   -3.6375    1.8366 C   0  0  0

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+ 21 64  1  0

+ 22 65  1  0

+ 25 66  1  0

+ 27 67  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6639-36-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+   -0.1256    0.0272   -0.0030 C   0  0  0

+   -1.4804   -0.5690   -0.0017 C   0  0  0

+   -0.0745    1.4291   -0.0011 C   0  0  0

+    1.1085   -0.6570   -0.0004 C   0  0  0

+   -2.5484    0.3401    0.0013 C   0  0  0

+   -1.8095   -1.9415   -0.0036 C   0  0  0

+   -1.7747    1.9369    0.0023 S   0  0  0

+    1.1201    2.1199   -0.0017 C   0  0  0

+    2.2926    0.0365   -0.0016 C   0  0  0

+   -3.8650   -0.0744    0.0028 C   0  0  0

+   -3.1203   -2.3461   -0.0025 C   0  0  0

+    2.3130    1.4228   -0.0042 C   0  0  0

+    3.5714   -0.7090    0.0013 N   0  3  0

+   -4.1567   -1.4245    0.0014 C   0  0  0

+    4.6287   -0.1045    0.0002 O   0  0  0

+    3.5662   -1.9270    0.0047 O   0  5  0

+    1.1208   -1.6969    0.0000 H   0  0  0

+   -1.0509   -2.6530    0.0000 H   0  0  0

+    1.1225    3.1599    0.0000 H   0  0  0

+   -4.6335    0.6263    0.0000 H   0  0  0

+   -3.3409   -3.3624    0.0000 H   0  0  0

+    3.2188    1.9338    0.0000 H   0  0  0

+   -5.1453   -1.7473    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  8 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5273-86-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+    0.9296    0.7591    0.3839 C   0  0  0

+    0.9333   -0.6405    0.3731 C   0  0  0

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+    2.0758   -1.3203    0.6549 O   0  0  0

+   -1.4023    0.7546   -0.2037 C   0  0  0

+    3.1814    1.5006   -0.1450 C   0  0  0

+   -1.3944   -0.6387   -0.2133 C   0  0  0

+    2.2048   -2.3404   -0.3375 C   0  0  0

+   -2.5496    1.4293   -0.4867 O   0  0  0

+    3.2189    0.5016   -1.2726 C   0  0  0

+   -2.5334   -1.3208   -0.5060 O   0  0  0

+   -2.6889    2.4435    0.5103 C   0  0  0

+   -2.6650   -2.3471    0.4796 C   0  0  0

+   -0.2527    2.4505    0.0000 H   0  0  0

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+    2.3300   -3.3308    0.0000 H   0  0  0

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+   -2.7920   -3.3372    0.0000 H   0  0  0

+   -1.6749   -2.4741    0.0000 H   0  0  0

+  1  2  2  0

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+ 14 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+94339-56-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.6821   -0.2331    0.0600 C   0  0  0

+   -2.0591    0.0438   -0.0089 C   0  0  0

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+   -4.7740    0.5897   -0.1435 C   0  0  0

+    3.5189   -1.0955    0.2734 C   0  0  0

+    3.8828    1.3460   -0.0678 C   0  0  0

+    4.3002   -0.0333   -0.4968 C   0  0  0

+    5.6987   -0.2038   -0.2576 O   0  0  0

+    0.4630    2.9596    0.0000 H   0  0  0

+    1.4805   -2.8335    0.0000 H   0  0  0

+   -0.8576   -3.6233    0.0000 H   0  0  0

+   -1.8826    3.4339    0.0000 H   0  0  0

+   -4.2286    2.6327    0.0000 H   0  0  0

+   -3.2028   -3.1527    0.0000 H   0  0  0

+   -5.0580   -1.5067    0.0000 H   0  0  0

+    2.3000    2.6130    0.0000 H   0  0  0

+   -5.8078    0.7969    0.0000 H   0  0  0

+    3.1646   -2.0885    0.0000 H   0  0  0

+    4.4499   -1.5902    0.0000 H   0  0  0

+    4.5944    2.1240    0.0000 H   0  0  0

+    3.2611    0.1452    0.0000 H   0  0  0

+    6.7453   -0.3314    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+  7 16  1  0

+ 12 17  2  0

+ 15 18  1  0

+ 16 19  2  0

+ 18 20  1  0

+ 20 21  1  0

+  8 11  2  0

+  9 15  1  0

+ 10 13  2  0

+ 14 17  1  0

+ 19 20  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+462-60-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    1.8245   -0.0180   -0.0013 C   0  0  0

+    0.4740    0.6506    0.0000 C   0  0  0

+    2.9418    0.7259   -0.0007 O   0  0  0

+    1.9016   -1.2238    0.0021 O   0  0  0

+   -0.5765   -0.3705   -0.0010 N   0  0  0

+   -1.8733   -0.0033   -0.0001 C   0  0  0

+   -2.8397   -0.9427   -0.0010 N   0  0  0

+   -2.1713    1.1755    0.0015 O   0  0  0

+    1.0220    1.5000    0.0000 H   0  0  0

+   -0.3080    1.2911    0.0000 H   0  0  0

+    3.7832    1.2861    0.0000 H   0  0  0

+   -0.3287   -1.3505    0.0000 H   0  0  0

+   -3.8123   -0.6673    0.0000 H   0  0  0

+   -2.5919   -1.9227    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  5  6  1  0

+  6  7  1  0

+  6  8  2  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  7 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106-58-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -1.3993    0.0001   -0.3823 N   0  0  0

+   -0.7400   -1.1792    0.1921 C   0  0  0

+   -0.7400    1.1792    0.1924 C   0  0  0

+   -2.7789    0.0000    0.1222 C   0  0  0

+    0.7400   -1.1792   -0.1924 C   0  0  0

+    0.7400    1.1792   -0.1921 C   0  0  0

+    1.3993   -0.0001    0.3823 N   0  0  0

+    2.7789    0.0000   -0.1222 C   0  0  0

+   -1.7054   -1.5205    0.0000 H   0  0  0

+   -0.5668   -2.1885    0.0000 H   0  0  0

+   -0.5668    2.1885    0.0000 H   0  0  0

+   -1.7054    1.5206    0.0000 H   0  0  0

+   -2.7790    1.0240    0.0000 H   0  0  0

+   -3.8029   -0.0001    0.0000 H   0  0  0

+   -2.7788   -1.0240    0.0000 H   0  0  0

+    0.5668   -2.1885    0.0000 H   0  0  0

+    1.7054   -1.5206    0.0000 H   0  0  0

+    1.7054    1.5205    0.0000 H   0  0  0

+    0.5668    2.1885    0.0000 H   0  0  0

+    2.7790   -1.0240    0.0000 H   0  0  0

+    3.8029    0.0001    0.0000 H   0  0  0

+    2.7788    1.0240    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  7  8  1  0

+  6  7  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  8 20  1  0

+  8 21  1  0

+  8 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+70055-49-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+   -3.7058    1.4268    0.0203 C   0  0  0

+   -4.3540    0.2906    0.5312 C   0  0  0

+   -2.3822    1.3304   -0.4376 C   0  0  0

+   -4.4102    2.7064   -0.0403 C   0  0  0

+   -3.6967   -0.9030    0.5815 C   0  0  0

+   -1.7291    0.1342   -0.3852 C   0  0  0

+   -3.7911    3.7889   -0.5277 O   0  0  0

+   -5.6745    2.7958    0.3916 O   0  0  0

+   -2.3772   -0.9964    0.1244 C   0  0  0

+   -1.7202   -2.1942    0.1763 N   0  0  0

+   -0.5040   -2.2815   -0.2448 N   0  0  0

+    0.1693   -3.5090   -0.1916 N   0  0  0

+   -0.5079   -4.6934    0.3421 C   0  0  0

+    1.5505   -3.6082   -0.6698 C   0  0  0

+   11.2483    1.4912    0.1284 K   0  3  0

+   -5.3626    0.2982    0.0000 H   0  0  0

+   -1.8363    2.1786    0.0000 H   0  0  0

+   -4.2402   -1.7527    0.0000 H   0  0  0

+   -0.7205    0.1237    0.0000 H   0  0  0

+   -1.3835   -4.1927    0.0000 H   0  0  0

+   -1.0086   -5.5690    0.0000 H   0  0  0

+    0.3677   -5.1941    0.0000 H   0  0  0

+    1.4782   -4.6143    0.0000 H   0  0  0

+    2.5566   -3.6805    0.0000 H   0  0  0

+    1.6228   -2.6021    0.0000 H   0  0  0

+   -6.6806    2.8669    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  2  0

+ 11 12  1  0

+ 12 13  1  0

+ 12 14  1  0

+  6  9  2  0

+  2 16  1  0

+  3 17  1  0

+  5 18  1  0

+  6 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+  8 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+159092-79-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.4769   -1.2107   -0.0038 C   0  0  0

+   -0.9634   -1.4828   -0.0206 C   0  0  0

+    0.9135    0.1332    0.0098 C   0  0  0

+    1.4161   -2.2436    0.0047 C   0  0  0

+   -1.8605   -0.3905   -0.0225 C   0  0  0

+   -1.4610   -2.7867   -0.0351 C   0  0  0

+   -0.0351    1.1823    0.0075 C   0  0  0

+    2.2890    0.4048    0.0259 C   0  0  0

+    2.7491   -1.9462    0.0208 C   0  0  0

+   -3.2399   -0.6392   -0.0385 C   0  0  0

+   -1.3598    0.9323   -0.0089 C   0  0  0

+   -2.8109   -2.9961   -0.0509 C   0  0  0

+    0.4368    2.5853    0.0219 N   0  3  0

+    3.1826   -0.6257    0.0282 C   0  0  0

+   -3.6960   -1.9250   -0.0519 C   0  0  0

+   -4.1981    0.4890   -0.0403 N   0  3  0

+   -0.0462    3.3822    0.8061 O   0  0  0

+    1.3081    2.9426   -0.7506 O   0  5  0

+    4.6336   -0.3337    0.0453 N   0  3  0

+   -5.1476    0.4828    0.7225 O   0  0  0

+   -4.0371    1.4236   -0.8046 O   0  5  0

+    5.4388   -1.2477    0.0475 O   0  0  0

+    5.0225    0.8205    0.0572 O   0  5  0

+    1.1014   -3.2373    0.0000 H   0  0  0

+   -0.8055   -3.5972    0.0000 H   0  0  0

+    2.6275    1.3907    0.0000 H   0  0  0

+    3.4493   -2.7184    0.0000 H   0  0  0

+   -2.0295    1.7311    0.0000 H   0  0  0

+   -3.1812   -3.9705    0.0000 H   0  0  0

+   -4.7225   -2.1063    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+ 10 15  1  0

+ 10 16  1  0

+ 13 17  2  0

+ 13 18  1  0

+ 14 19  1  0

+ 16 20  2  0

+ 16 21  1  0

+ 19 22  2  0

+ 19 23  1  0

+  7 11  2  0

+  9 14  1  0

+ 12 15  2  0

+  4 24  1  0

+  6 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7085-19-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+    0.1285   -0.4437    0.3594 C   0  0  0

+   -0.8514   -1.4132    0.2057 C   0  0  0

+    1.4245   -0.8093    0.5442 O   0  0  0

+   -0.2151    0.8999    0.3185 C   0  0  0

+   -2.1682   -1.0395    0.0175 C   0  0  0

+   -0.4800   -2.8732    0.2435 C   0  0  0

+    2.1736   -0.2306   -0.5263 C   0  0  1

+   -1.5317    1.2696    0.1249 C   0  0  0

+   -2.5095    0.3007   -0.0177 C   0  0  0

+    3.2107    0.7072    0.0358 C   0  0  0

+    2.8661   -1.3391   -1.3217 C   0  0  0

+   -4.1647    0.7677   -0.2543 Cl  0  0  0

+    4.0360    1.3685   -0.7907 O   0  0  0

+    3.2992    0.8639    1.2306 O   0  0  0

+    0.5213    1.6193    0.0000 H   0  0  0

+   -2.9060   -1.7575    0.0000 H   0  0  0

+   -1.4777   -3.1270    0.0000 H   0  0  0

+   -0.2262   -3.8709    0.0000 H   0  0  0

+    0.5177   -2.6194    0.0000 H   0  0  0

+    1.5132    0.5591    0.0000 H   0  0  0

+   -1.7899    2.2662    0.0000 H   0  0  0

+    1.9930   -1.8846    0.0000 H   0  0  0

+    3.4116   -2.2122    0.0000 H   0  0  0

+    3.7392   -0.7936    0.0000 H   0  0  0

+    4.8394    2.0123    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  7 10  1  0

+  7 11  1  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+  8  9  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2213-63-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+   -1.3862    0.7087   -0.0026 C   0  0  0

+   -1.3863   -0.7088   -0.0019 C   0  0  0

+   -0.2232    1.3700   -0.0021 N   0  0  0

+   -2.6118    1.3970    0.0020 C   0  0  0

+   -0.2232   -1.3700   -0.0008 N   0  0  0

+   -2.6119   -1.3970   -0.0020 C   0  0  0

+    0.9073    0.7000   -0.0009 C   0  0  0

+   -3.7788    0.6970    0.0071 C   0  0  0

+    0.9072   -0.7000   -0.0003 C   0  0  0

+   -3.7788   -0.6969   -0.0027 C   0  0  0

+    2.4156    1.5595   -0.0002 Cl  0  0  0

+    2.4156   -1.5595    0.0018 Cl  0  0  0

+   -2.6267    2.4423    0.0000 H   0  0  0

+   -2.6269   -2.4423    0.0000 H   0  0  0

+   -4.6885    1.2121    0.0000 H   0  0  0

+   -4.6885   -1.2120    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  9 12  1  0

+  7  9  2  0

+  8 10  1  0

+  4 13  1  0

+  6 14  1  0

+  8 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110-18-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    1.8296    0.0000   -0.3806 N   0  0  0

+    0.5744    0.4451    0.2392 C   0  0  0

+    2.8857    0.8912    0.1177 C   0  0  0

+    2.1158   -1.3363    0.1582 C   0  0  0

+   -0.5744   -0.4451   -0.2392 C   0  0  0

+   -1.8296    0.0000    0.3806 N   0  0  0

+   -2.1158    1.3363   -0.1582 C   0  0  0

+   -2.8857   -0.8912   -0.1177 C   0  0  0

+    1.0935    1.3289    0.0000 H   0  0  0

+   -0.1953    1.1219    0.0000 H   0  0  0

+    3.5467    0.1079    0.0000 H   0  0  0

+    3.6690    1.5522    0.0000 H   0  0  0

+    2.2247    1.6745    0.0000 H   0  0  0

+    1.1136   -1.5509    0.0000 H   0  0  0

+    2.3304   -2.3385    0.0000 H   0  0  0

+    3.1180   -1.1217    0.0000 H   0  0  0

+   -1.0935   -1.3289    0.0000 H   0  0  0

+    0.1953   -1.1219    0.0000 H   0  0  0

+   -1.1136    1.5509    0.0000 H   0  0  0

+   -2.3304    2.3385    0.0000 H   0  0  0

+   -3.1180    1.1217    0.0000 H   0  0  0

+   -3.5467   -0.1079    0.0000 H   0  0  0

+   -3.6690   -1.5522    0.0000 H   0  0  0

+   -2.2247   -1.6745    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  5  6  1  0

+  6  7  1  0

+  6  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  5 18  1  0

+  7 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  8 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95-84-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.6211    0.7943    0.0018 C   0  0  0

+   -1.0472   -0.5321    0.0004 C   0  0  0

+    0.7358    1.0831    0.0017 C   0  0  0

+   -1.5595    1.8328   -0.0025 N   0  0  0

+   -0.1141   -1.5557   -0.0011 C   0  0  0

+   -2.3762   -0.8212    0.0009 O   0  0  0

+    1.6605    0.0557    0.0002 C   0  0  0

+    1.2368   -1.2603   -0.0013 C   0  0  0

+    3.1342    0.3709    0.0000 C   0  0  0

+    1.0568    2.0711    0.0000 H   0  0  0

+   -1.2402    2.8213    0.0000 H   0  0  0

+   -2.5752    1.6150    0.0000 H   0  0  0

+   -0.4292   -2.5456    0.0000 H   0  0  0

+   -3.3913   -1.0420    0.0000 H   0  0  0

+    1.9352   -2.0293    0.0000 H   0  0  0

+    3.3515   -0.6449    0.0000 H   0  0  0

+    4.1500    0.5882    0.0000 H   0  0  0

+    2.9169    1.3867    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  7  8  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+114460-40-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+   -0.2391    0.4822   -0.0029 C   0  0  0

+   -1.1813   -0.5672   -0.0017 C   0  0  0

+    1.1998    0.2199   -0.0018 C   0  0  0

+   -0.6866    1.8188    0.0006 C   0  0  0

+   -2.5475   -0.2581   -0.0023 C   0  0  0

+   -1.0788   -1.9177   -0.0006 N   0  0  0

+    2.0918    1.3176   -0.0028 C   0  0  0

+    1.7045   -1.0829    0.0007 C   0  0  0

+   -2.0671    2.0895    0.0050 C   0  0  0

+    0.2542    2.8743   -0.0007 C   0  0  0

+   -2.9696    1.0723   -0.0035 C   0  0  0

+   -3.2115   -1.4680   -0.0015 N   0  0  0

+   -2.2685   -2.4469   -0.0005 C   0  0  0

+    1.5819    2.6354   -0.0052 C   0  0  0

+    3.4744    1.0805   -0.0017 C   0  0  0

+    3.0696   -1.2838    0.0021 C   0  0  0

+   -2.5494    3.5173    0.0094 C   0  0  0

+   -2.5572   -3.9260    0.0006 C   0  0  0

+    3.9458   -0.1975    0.0003 C   0  0  0

+    3.5648   -2.5492    0.0050 O   0  0  0

+    1.0508   -1.9018    0.0000 H   0  0  0

+   -0.0877    3.8648    0.0000 H   0  0  0

+   -3.9946    1.2900    0.0000 H   0  0  0

+   -4.2502   -1.6063    0.0000 H   0  0  0

+    2.2488    3.4437    0.0000 H   0  0  0

+    4.1443    1.8862    0.0000 H   0  0  0

+   -1.5567    3.8526    0.0000 H   0  0  0

+   -2.8847    4.5100    0.0000 H   0  0  0

+   -3.5421    3.1820    0.0000 H   0  0  0

+   -3.5856   -3.7253    0.0000 H   0  0  0

+   -2.7579   -4.9545    0.0000 H   0  0  0

+   -1.5287   -4.1267    0.0000 H   0  0  0

+    4.9798   -0.3672    0.0000 H   0  0  0

+    3.9467   -3.5250    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+  7 14  1  0

+  7 15  1  0

+  8 16  2  0

+  9 17  1  0

+ 13 18  1  0

+ 15 19  2  0

+ 16 20  1  0

+  9 11  2  0

+ 10 14  2  0

+ 12 13  1  0

+ 16 19  1  0

+  8 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-32-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -1.2031   -0.2260    0.1236 C   0  0  0

+   -2.3765    0.5964   -0.0322 C   0  0  0

+    0.1460    0.3603    0.1678 C   0  0  0

+   -1.4012   -1.5867    0.2353 C   0  0  0

+   -3.5673   -0.0335   -0.0614 C   0  0  0

+    1.2228   -0.4368    0.3146 N   0  0  0

+    0.2893    1.5645    0.0719 O   0  0  0

+   -3.1223   -1.7471    0.1324 S   0  0  0

+   -4.9171    0.5561   -0.2086 N   0  3  0

+    2.5099    0.1029    0.2247 C   0  0  0

+   -5.8990   -0.1646   -0.2150 O   0  0  0

+   -5.0459    1.7618   -0.3232 O   0  5  0

+    3.6184   -0.7341    0.2409 C   0  0  0

+    2.6824    1.4763    0.1132 C   0  0  0

+    4.8878   -0.1981    0.1520 C   0  0  0

+    3.9549    2.0061    0.0247 C   0  0  0

+    5.0563    1.1707    0.0469 C   0  0  0

+    6.0910   -1.1053    0.1701 C   0  0  0

+    6.4413   -1.5163   -1.2615 C   0  0  0

+   -2.3119    1.6300    0.0000 H   0  0  0

+   -0.6881   -2.3376    0.0000 H   0  0  0

+    1.0987   -1.4649    0.0000 H   0  0  0

+    3.4907   -1.7618    0.0000 H   0  0  0

+    1.8584    2.1035    0.0000 H   0  0  0

+    4.0863    3.0333    0.0000 H   0  0  0

+    6.0102    1.5737    0.0000 H   0  0  0

+    7.0930   -0.8439    0.0000 H   0  0  0

+    6.2921   -0.0894    0.0000 H   0  0  0

+    5.6532   -2.1880    0.0000 H   0  0  0

+    7.1130   -2.3044    0.0000 H   0  0  0

+    7.2294   -0.8446    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 15 18  1  0

+ 18 19  1  0

+  5  8  1  0

+ 16 17  2  0

+  2 20  1  0

+  4 21  1  0

+  6 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+ 17 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+ 19 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2243-47-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.3954   -0.2620    0.0557 C   0  0  0

+   -1.0745   -0.0618    0.0177 C   0  0  0

+    1.2521    0.8077   -0.1907 C   0  0  0

+    0.9219   -1.5197    0.3437 C   0  0  0

+   -1.8981   -1.0330   -0.5482 C   0  0  0

+   -1.6365    1.0952    0.5529 C   0  0  0

+    2.6249    0.6139   -0.1537 C   0  0  0

+    2.2899   -1.7047    0.3786 C   0  0  0

+   -3.2644   -0.8419   -0.5804 C   0  0  0

+   -3.0045    1.2761    0.5153 C   0  0  0

+    3.1411   -0.6455    0.1287 C   0  0  0

+    3.4885    1.6838   -0.4006 N   0  0  0

+   -3.8168    0.3113   -0.0522 C   0  0  0

+    0.8741    1.7607    0.0000 H   0  0  0

+    0.2979   -2.3331    0.0000 H   0  0  0

+   -1.5329   -1.9910    0.0000 H   0  0  0

+   -1.0366    1.9266    0.0000 H   0  0  0

+    2.6699   -2.6569    0.0000 H   0  0  0

+   -3.8697   -1.6694    0.0000 H   0  0  0

+   -3.3750    2.2320    0.0000 H   0  0  0

+    4.1557   -0.7926    0.0000 H   0  0  0

+    4.5014    1.5250    0.0000 H   0  0  0

+    3.1196    2.6403    0.0000 H   0  0  0

+   -4.8338    0.4407    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  7 12  1  0

+  9 13  1  0

+  8 11  2  0

+ 10 13  2  0

+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64-18-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  5  4                          1 V2000

+    0.0618   -0.4614    0.0000 C   0  0  0

+   -1.1280    0.1599    0.0000 O   0  0  0

+    1.0817    0.1864    0.0000 O   0  0  0

+    0.1023   -1.4170    0.0000 H   0  0  0

+   -1.9758    0.6026    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+105052-38-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+   -1.0783    0.0021    0.0020 C   0  0  0

+   -0.3995   -1.2970    0.0015 C   0  0  0

+   -0.2954    1.1644    0.0013 C   0  0  0

+   -2.4856    0.0572   -0.0027 C   0  0  0

+    0.9928   -1.2710    0.0004 C   0  0  0

+   -1.2185   -2.5080    0.0027 C   0  0  0

+    1.0364    1.0419    0.0007 O   0  0  0

+   -0.9523    2.4139    0.0017 C   0  0  0

+   -3.2149   -1.1438   -0.0082 C   0  0  0

+   -3.1028    1.3201   -0.0022 C   0  0  0

+    1.6229   -0.0238   -0.0002 C   0  0  0

+   -2.5784   -2.3840    0.0042 C   0  0  0

+   -2.3171    2.4708    0.0027 C   0  0  0

+    3.1032    0.0023   -0.0009 N   0  3  0

+    3.6935    1.0677   -0.0014 O   0  0  0

+    3.8327   -1.2114   -0.0009 O   0  5  0

+    1.5510   -2.1597    0.0000 H   0  0  0

+   -0.7690   -3.4564    0.0000 H   0  0  0

+   -0.3911    3.3007    0.0000 H   0  0  0

+   -4.2637   -1.1063    0.0000 H   0  0  0

+   -4.1496    1.3959    0.0000 H   0  0  0

+   -3.1656   -3.2539    0.0000 H   0  0  0

+   -2.7877    3.4089    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  6 12  1  0

+  8 13  2  0

+ 11 14  1  0

+ 14 15  2  0

+ 14 16  1  0

+  7 11  1  0

+  9 12  2  0

+ 10 13  1  0

+  5 17  1  0

+  6 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+148193-38-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+    0.1815    0.7171   -0.3578 C   0  0  0

+    0.3872   -0.6795   -0.2950 C   0  0  0

+    1.8236    1.3719   -0.4818 S   0  0  0

+   -1.0803    1.2706   -0.3136 C   0  0  0

+    1.7938   -1.0536   -0.3517 C   0  0  0

+   -0.7612   -1.4950   -0.1889 C   0  0  0

+    2.7163   -0.0833   -0.4532 N   0  0  0

+   -2.1842    0.4396   -0.2045 C   0  0  0

+    2.1271   -2.2255   -0.3081 O   0  0  0

+   -2.0020   -0.9422   -0.1503 C   0  0  0

+    4.1713   -0.2392   -0.5236 C   0  0  0

+   -3.4347    0.9665   -0.1591 O   0  0  0

+    4.7555   -0.2181    0.8903 C   0  0  0

+   -4.3419   -0.1319   -0.0473 C   0  0  0

+    6.2750   -0.3809    0.8167 C   0  0  0

+    5.6505    0.8883    1.0194 O   0  0  0

+   -5.7770    0.3956    0.0089 C   0  0  0

+   -6.7483   -0.7805    0.1286 C   0  0  0

+   -6.3741    0.0200    1.2516 O   0  0  0

+   -1.2026    2.3211    0.0000 H   0  0  0

+   -0.6565   -2.5474    0.0000 H   0  0  0

+   -2.8494   -1.5749    0.0000 H   0  0  0

+    3.5893   -1.1222    0.0000 H   0  0  0

+    4.6895   -1.1611    0.0000 H   0  0  0

+    4.7182   -1.2750    0.0000 H   0  0  0

+   -4.8161   -1.0772    0.0000 H   0  0  0

+   -3.4559   -0.7094    0.0000 H   0  0  0

+    6.3608   -1.4350    0.0000 H   0  0  0

+    7.2945   -0.0996    0.0000 H   0  0  0

+   -5.8874    1.4474    0.0000 H   0  0  0

+   -7.8059   -0.7826    0.0000 H   0  0  0

+   -6.2967   -1.7368    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 13 16  1  0

+ 14 17  1  0

+ 17 18  1  0

+ 17 19  1  0

+  5  7  1  0

+  8 10  1  0

+ 15 16  1  0

+ 18 19  1  0

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+ 10 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 13 25  1  0

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+ 14 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+491-64-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -1.3211    0.8939    0.2377 C   0  0  0

+   -1.3436   -0.5061    0.1295 C   0  0  0

+   -0.2242    1.5957    0.5383 O   0  0  0

+   -2.5166    1.5849    0.0382 C   0  0  0

+   -0.0667   -1.2330    0.2683 C   0  0  0

+   -2.5369   -1.1963   -0.1164 C   0  0  0

+    0.9576    1.0169    0.2986 C   0  0  0

+   -3.6900    0.9023   -0.2283 C   0  0  0

+    1.1321   -0.3671    0.1677 C   0  0  0

+   -0.0036   -2.4354    0.4499 O   0  0  0

+   -3.7094   -0.4863   -0.2996 C   0  0  0

+   -2.5426   -2.5517   -0.1750 O   0  0  0

+    2.0857    1.8350    0.1777 C   0  0  0

+   -4.8389    1.5980   -0.4230 O   0  0  0

+    2.3910   -0.9193   -0.0529 C   0  0  0

+    3.3271    1.2880   -0.0473 C   0  0  0

+    3.4917   -0.0888   -0.1597 C   0  0  0

+    4.7271   -0.6147   -0.3737 O   0  0  0

+    5.6387    0.4840   -0.4355 C   0  0  0

+   -2.5180    2.6188    0.0000 H   0  0  0

+   -4.6137   -0.9876    0.0000 H   0  0  0

+   -2.5469   -3.5856    0.0000 H   0  0  0

+    1.9761    2.8631    0.0000 H   0  0  0

+   -5.7233    2.1335    0.0000 H   0  0  0

+    2.5112   -1.9462    0.0000 H   0  0  0

+    4.1580    1.9033    0.0000 H   0  0  0

+    6.4344   -0.1762    0.0000 H   0  0  0

+    6.2989    1.2797    0.0000 H   0  0  0

+    4.8430    1.1442    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 13 16  2  0

+ 15 17  2  0

+ 17 18  1  0

+ 18 19  1  0

+  7  9  2  0

+  8 11  1  0

+ 16 17  1  0

+  4 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 19 27  1  0

+ 19 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1606-67-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+    0.9067    0.0653   -0.0022 C   0  0  0

+   -0.3631   -0.2352   -0.0019 C   0  0  0

+    1.3359    1.4766   -0.0009 C   0  0  0

+    1.9287   -0.9967    0.0024 C   0  0  0

+   -1.3795    0.8338   -0.0003 C   0  0  0

+   -0.8005   -1.6428   -0.0027 C   0  0  0

+    0.4359    2.4308    0.0009 C   0  0  0

+    2.7837    1.7500   -0.0011 C   0  0  0

+    1.4991   -2.4052    0.0076 C   0  0  0

+    3.1973   -0.6605    0.0020 C   0  0  0

+   -1.0028    2.0903    0.0008 C   0  0  0

+   -2.7962    0.4291    0.0006 C   0  0  0

+    0.2150   -2.7092   -0.0039 C   0  0  0

+   -2.0852   -1.9110   -0.0018 C   0  0  0

+    3.6304    0.7426   -0.0026 C   0  0  0

+   -3.1014   -0.8510   -0.0001 C   0  0  0

+   -3.7752    1.3658    0.0026 N   0  0  0

+    0.7520    3.4858    0.0000 H   0  0  0

+    3.1537    2.7873    0.0000 H   0  0  0

+    2.2527   -3.2083    0.0000 H   0  0  0

+    3.9602   -1.4548    0.0000 H   0  0  0

+   -1.7583    2.8916    0.0000 H   0  0  0

+   -0.0985   -3.7649    0.0000 H   0  0  0

+   -2.4110   -2.9630    0.0000 H   0  0  0

+    4.7098    0.9612    0.0000 H   0  0  0

+   -4.1642   -1.1396    0.0000 H   0  0  0

+   -3.5137    2.4356    0.0000 H   0  0  0

+   -4.8324    1.0573    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  8 15  2  0

+ 12 16  2  0

+ 12 17  1  0

+  7 11  1  0

+  9 13  2  0

+ 10 15  1  0

+ 14 16  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1204-41-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    0.3925    0.1639   -0.0010 C   0  0  0

+   -1.0902    0.2124   -0.0016 C   0  0  0

+    1.0907    0.1417   -1.2076 C   0  0  0

+    1.0896    0.1463    1.2058 C   0  0  0

+   -1.8287   -0.9697    0.0011 C   0  0  0

+   -1.7497    1.4399    0.0009 C   0  0  0

+    2.4683    0.0966   -1.2048 C   0  0  0

+    2.4677    0.1011    1.2042 C   0  0  0

+   -3.2077   -0.9186    0.0005 C   0  0  0

+   -1.1226   -2.3010    0.0041 C   0  0  0

+   -3.1295    1.4790    0.0003 C   0  0  0

+    3.1616    0.0733    0.0001 C   0  0  0

+   -3.8572    0.3029   -0.0028 C   0  0  0

+    4.5565    0.0276    0.0007 N   0  0  0

+    1.1241    1.1764    0.0000 H   0  0  0

+    1.1196    1.1811    0.0000 H   0  0  0

+   -1.2059    2.3208    0.0000 H   0  0  0

+    2.5026    1.1313    0.0000 H   0  0  0

+    2.5054    1.1357    0.0000 H   0  0  0

+   -3.7572   -1.7960    0.0000 H   0  0  0

+   -2.0372   -2.7861    0.0000 H   0  0  0

+   -0.6375   -3.2156    0.0000 H   0  0  0

+   -0.2080   -1.8159    0.0000 H   0  0  0

+   -3.6205    2.3904    0.0000 H   0  0  0

+   -4.8919    0.3367    0.0000 H   0  0  0

+    5.0445   -0.8854    0.0000 H   0  0  0

+    5.1032    0.9067    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+60414-81-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 34                          1 V2000

+    0.0394    0.0305   -0.0567 N   0  0  0

+    0.7089    1.0128   -0.9129 C   0  0  0

+   -0.6156    0.4628    1.1804 C   0  0  0

+    0.0219   -1.2142   -0.3949 N   0  0  0

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+   -2.0739    0.8210    0.8871 C   0  0  0

+   -0.5348   -2.0309    0.3170 O   0  0  0

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+    2.8716    2.1729   -1.3813 C   0  0  0

+   -2.7609   -0.3432    0.3570 O   0  0  0

+   -2.7579    1.2723    2.1791 C   0  0  0

+    3.8519   -0.4552    0.1992 C   0  0  0

+   -3.7804   -0.1873   -0.5022 C   0  0  0

+    4.5386   -1.7899    0.0646 C   0  0  0

+    4.2174    0.3301    1.0415 O   0  0  0

+   -4.4935   -1.3955   -1.0524 C   0  0  0

+   -4.1264    0.9217   -0.8344 O   0  0  0

+    0.8346    1.9154    0.0000 H   0  0  0

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+    4.9555   -2.6003    0.0000 H   0  0  0

+    5.3490   -1.3730    0.0000 H   0  0  0

+   -5.2783   -0.9323    0.0000 H   0  0  0

+   -4.9567   -2.1803    0.0000 H   0  0  0

+   -3.7087   -1.8587    0.0000 H   0  0  0

+  1  2  1  0

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+ 14 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2499-95-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+   -0.2630   -0.3782    0.0000 C   0  0  0

+   -1.4283    0.4882    0.0000 O   0  0  0

+    1.0069    0.4752    0.0000 C   0  0  0

+   -2.6657   -0.0466    0.0000 C   0  0  0

+    2.2347   -0.4377    0.0000 C   0  0  0

+   -3.8449    0.8302    0.0000 C   0  0  0

+   -2.8060   -1.2538    0.0000 O   0  0  0

+    3.5046    0.4157    0.0000 C   0  0  0

+   -5.0666    0.3023    0.0000 C   0  0  0

+    4.7325   -0.4972    0.0000 C   0  0  0

+    6.0024    0.3562    0.0000 C   0  0  0

+   -1.0318   -1.1992    0.0000 H   0  0  0

+    0.4659   -1.2349    0.0000 H   0  0  0

+    1.7757    1.2962    0.0000 H   0  0  0

+    0.2780    1.3319    0.0000 H   0  0  0

+    1.4659   -1.2587    0.0000 H   0  0  0

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+ 11 26  1  0

+ 11 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+83996-50-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 82 82                          1 V2000

+   -3.4421    3.9455    0.2228 C   0  0  0

+   -4.6496    3.5736   -0.3726 N   0  0  0

+   -2.5252    2.9740    0.6029 C   0  0  0

+   -3.1531    5.2884    0.4309 C   0  0  0

+   -5.7504    4.5363   -0.4598 C   0  0  0

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+   -8.4342    4.9983   -0.3385 Cl  0  0  0

+   -5.3485   -0.4091   -0.4301 Cl  0  0  0

+    0.0795    1.4753    0.3786 C   0  0  1

+    1.5811    1.3532    0.3424 C   0  0  0

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+ 39 81  1  0

+ 42 82  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3175-89-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 43                          1 V2000

+   -0.5882    0.1496   -0.1088 C   0  0  0

+    0.3340   -0.8922   -0.2267 C   0  0  0

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+ 21 38  1  0

+ 22 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+605-94-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -0.9769    0.1532   -0.0938 C   0  0  0

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+  9 17  1  0

+ 12 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+73536-69-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 51                          1 V2000

+    0.7381    0.0341    0.3220 C   0  0  0

+   -0.7379   -0.0336    0.3224 C   0  0  0

+    1.4779   -0.7860    1.1762 C   0  0  0

+    1.4056    0.9227   -0.5448 C   0  0  0

+   -1.4771    0.7875    1.1755 C   0  0  0

+   -1.4060   -0.9237   -0.5430 C   0  0  0

+    2.8668   -0.7183    1.1722 C   0  0  0

+    1.0877   -1.7199    2.0914 O   0  0  0

+    2.8010    0.9790   -0.5372 C   0  0  0

+    0.6355    1.7871   -1.4542 C   0  0  0

+   -2.8665    0.7201    1.1719 C   0  0  0

+   -1.0867    1.7220    2.0900 O   0  0  0

+   -2.8010   -0.9797   -0.5351 C   0  0  0

+   -0.6363   -1.7898   -1.4511 C   0  0  0

+    3.5224    0.1675    0.3177 C   0  0  0

+    3.3494   -1.6100    2.0860 O   0  0  0

+    2.2605   -2.5129    2.3543 C   0  0  0

+    1.2771    2.6357   -2.2819 O   0  0  0

+   -0.5787    1.7354   -1.4588 O   0  0  0

+   -3.5223   -0.1655    0.3182 C   0  0  0

+   -3.3484    1.6127    2.0852 O   0  0  0

+   -2.2592    2.5154    2.3525 C   0  0  0

+   -1.2783   -2.6397   -2.2773 O   0  0  0

+    0.5780   -1.7385   -1.4560 O   0  0  0

+    4.8808    0.2277    0.3203 O   0  0  0

+    0.5176    3.4883   -3.1789 C   0  0  0

+   -4.8807   -0.2254    0.3211 O   0  0  0

+   -0.5191   -3.4939   -3.1729 C   0  0  0

+    5.2524    1.2124   -0.6463 C   0  0  0

+   -5.2528   -1.2105   -0.6449 C   0  0  0

+    3.1360    1.7671    0.0000 H   0  0  0

+   -3.1367   -1.7675    0.0000 H   0  0  0

+    1.7159   -3.1738    0.0000 H   0  0  0

+    2.8670   -3.1175    0.0000 H   0  0  0

+   -1.7144    3.1761    0.0000 H   0  0  0

+   -2.8655    3.1202    0.0000 H   0  0  0

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+   -0.1219    2.9187    0.0000 H   0  0  0

+   -1.1592   -4.0628    0.0000 H   0  0  0

+    0.0498   -4.1340    0.0000 H   0  0  0

+    0.1210   -2.9250    0.0000 H   0  0  0

+    6.0536    0.9100    0.0000 H   0  0  0

+    5.5548    2.0136    0.0000 H   0  0  0

+    4.4512    1.5148    0.0000 H   0  0  0

+   -6.0539   -0.9079    0.0000 H   0  0  0

+   -5.5554   -2.0116    0.0000 H   0  0  0

+   -4.4517   -1.5131    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  2  0

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+ 29 43  1  0

+ 29 44  1  0

+ 29 45  1  0

+ 30 46  1  0

+ 30 47  1  0

+ 30 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+83-32-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+   -0.0001    0.1723    0.0016 C   0  0  0

+   -1.1704    0.9239    0.0004 C   0  0  0

+    1.1708    0.9238    0.0003 C   0  0  0

+   -0.0003   -1.2341   -0.0016 C   0  0  0

+   -0.7718    2.3796   -0.0018 C   0  0  0

+   -2.3575    0.2571    0.0018 C   0  0  0

+    0.7725    2.3796   -0.0018 C   0  0  0

+    2.3574    0.2568    0.0008 C   0  0  0

+   -1.2421   -1.8897   -0.0060 C   0  0  0

+    1.2419   -1.8901   -0.0007 C   0  0  0

+   -2.3825   -1.1392    0.0044 C   0  0  0

+    2.3820   -1.1400    0.0026 C   0  0  0

+   -0.6786    3.4230    0.0000 H   0  0  0

+   -1.8028    2.5653    0.0000 H   0  0  0

+   -3.2568    0.7943    0.0000 H   0  0  0

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+   -1.2925   -2.9361    0.0000 H   0  0  0

+    1.2922   -2.9365    0.0000 H   0  0  0

+   -3.3091   -1.6280    0.0000 H   0  0  0

+    3.3085   -1.6290    0.0000 H   0  0  0

+  1  2  2  0

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+  1  4  1  0

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+  3  7  1  0

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+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+104-98-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    1.1970    0.2387   -0.0010 C   0  0  0

+   -0.2262    0.5954    0.0000 C   0  0  0

+    2.2498    1.1120   -0.0001 C   0  0  0

+    1.7097   -1.0190    0.0028 N   0  0  0

+   -1.1673   -0.3767   -0.0011 C   0  0  0

+    3.3827    0.3592   -0.0016 N   0  0  0

+    3.0094   -0.9471    0.0004 C   0  0  0

+   -2.5399   -0.0326   -0.0001 C   0  0  0

+   -3.4787   -1.0023   -0.0013 O   0  0  0

+   -2.8739    1.1375    0.0017 O   0  0  0

+   -0.5058    1.5751    0.0000 H   0  0  0

+    2.1958    2.1294    0.0000 H   0  0  0

+   -0.8877   -1.3564    0.0000 H   0  0  0

+    4.3387    0.7114    0.0000 H   0  0  0

+    3.6451   -1.7432    0.0000 H   0  0  0

+   -4.1873   -1.7343    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

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+  6  7  1  0

+  2 11  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+10048-13-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+   -0.2123   -0.3121   -0.0998 C   0  0  0

+   -1.5821   -0.3098    0.1417 C   0  0  0

+    0.4525    0.9249   -0.1364 C   0  0  0

+    0.3991   -1.4830   -0.3121 O   0  0  0

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+   -0.2526    2.1239    0.0095 C   0  0  0

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+   -3.7963   -0.7285    0.9291 C   0  0  0

+   -3.1045   -1.8163   -1.0761 C   0  0  0

+    0.3998    3.3110   -0.0678 O   0  0  0

+    2.5449   -0.4008   -0.0849 C   0  0  0

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+    2.2957   -2.7687    0.2093 C   0  0  0

+   -4.8817   -1.2914    0.1677 O   0  0  0

+   -4.4123   -1.6864   -1.0366 C   0  0  0

+   -0.5805    4.3339    0.1189 C   0  0  0

+    3.9231   -0.5157    0.1147 C   0  0  0

+    3.6515   -2.8739    0.4309 C   0  0  0

+    4.4720   -1.7609    0.3782 C   0  0  0

+    4.7173    0.5825    0.0516 O   0  0  0

+   -1.8836   -2.2180    0.0000 H   0  0  0

+   -2.1472    2.9737    0.0000 H   0  0  0

+   -4.6356   -0.1369    0.0000 H   0  0  0

+   -2.8518   -2.8116    0.0000 H   0  0  0

+    1.7122   -3.6137    0.0000 H   0  0  0

+   -4.8115   -2.6325    0.0000 H   0  0  0

+    0.1609    5.0444    0.0000 H   0  0  0

+   -1.2910    5.0753    0.0000 H   0  0  0

+   -1.3219    3.6234    0.0000 H   0  0  0

+    4.0787   -3.8077    0.0000 H   0  0  0

+    5.4927   -1.8737    0.0000 H   0  0  0

+    5.3190    1.4146    0.0000 H   0  0  0

+  1  2  2  0

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+ 20 31  1  0

+ 20 32  1  0

+ 20 33  1  0

+ 22 34  1  0

+ 23 35  1  0

+ 24 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+135-88-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -2.0416    0.3461    0.4987 C   0  0  0

+   -2.4817   -0.5875   -0.4734 C   0  0  0

+   -0.7400    0.2431    1.0147 C   0  0  0

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+   -0.3540   -1.6807   -0.3915 C   0  0  0

+   -4.6054    0.5111   -0.5476 C   0  0  0

+    1.3846   -0.8685    1.0794 N   0  0  0

+    2.4474   -0.2434    0.4225 C   0  0  0

+    3.7534   -0.4742    0.8353 C   0  0  0

+    2.2007    0.6062   -0.6490 C   0  0  0

+    4.8018    0.1452    0.1834 C   0  0  0

+    3.2534    1.2220   -1.2963 C   0  0  0

+    4.5524    0.9941   -0.8792 C   0  0  0

+   -0.3038    1.0804    0.0000 H   0  0  0

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+   -2.0302   -2.4467    0.0000 H   0  0  0

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+    3.9218   -1.4032    0.0000 H   0  0  0

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+    5.6801   -0.2012    0.0000 H   0  0  0

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+    5.1815    1.6980    0.0000 H   0  0  0

+  1  2  1  0

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+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+15687-27-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 33                          1 V2000

+   -1.0760   -0.6620    0.0365 C   0  0  0

+   -2.5708   -0.6927    0.2255 C   0  0  0

+   -0.2492   -1.2620    0.9676 C   0  0  0

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+   -4.4085    0.9358    0.4834 O   0  0  0

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+    1.6663   -0.6056   -0.3101 C   0  0  0

+    3.1611   -0.5749   -0.4991 C   0  0  0

+    3.7509    0.5962    0.2894 C   0  0  0

+    4.8765    0.0877    1.1923 C   0  0  0

+    4.3084    1.6369   -0.6838 C   0  0  0

+   -2.1881   -1.5363    0.0000 H   0  0  0

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+ 14 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 15 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+31430-15-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 37                          1 V2000

+   -1.1737   -0.7326    0.1261 C   0  0  0

+   -1.4173   -1.7238   -0.8425 C   0  0  0

+    0.0988   -0.6117    0.6806 C   0  0  0

+   -2.3399   -0.0586    0.3097 N   0  0  0

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+   -0.3947   -2.5761   -1.2424 C   0  0  0

+    1.1121   -1.4742    0.2679 C   0  0  0

+   -3.2633   -0.5625   -0.4680 C   0  0  0

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+    2.8346   -2.1470    1.6929 O   0  0  0

+   -4.9508    0.9753    0.1532 C   0  0  0

+    4.5852   -0.0659    1.0538 C   0  0  0

+    3.0014    0.5477   -0.6662 C   0  0  0

+   -6.1939    1.4697    0.0032 O   0  0  0

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+    3.8464    1.5565   -1.0758 C   0  0  0

+   -6.6019    2.6469    0.7488 C   0  0  0

+    5.0545    1.7592   -0.4259 C   0  0  0

+    5.8789    2.7496   -0.8317 F   0  0  0

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+   -5.7151    2.9542    0.0000 H   0  0  0

+   -6.9092    3.5337    0.0000 H   0  0  0

+   -7.4887    2.3396    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  6  9  2  0

+  7 10  1  0

+  8 11  1  0

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+ 12 16  2  0

+ 14 17  1  0

+ 14 18  2  0

+ 15 19  2  0

+ 16 20  1  0

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+ 19 22  1  0

+ 22 23  1  0

+  5  8  1  0

+  7  9  1  0

+ 20 22  2  0

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+ 11 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 21 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+530-78-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+   -2.2350   -0.7378    0.5685 C   0  0  0

+   -3.0632    0.3111    0.1374 C   0  0  0

+   -0.9558   -0.4695    1.0381 N   0  0  0

+   -2.7045   -2.0451    0.5280 C   0  0  0

+   -4.3485    0.0266   -0.3330 C   0  0  0

+   -2.5809    1.7022    0.1810 C   0  0  0

+    0.1053   -0.3378    0.1386 C   0  0  0

+   -3.9775   -2.3083    0.0664 C   0  0  0

+   -4.7935   -1.2763   -0.3707 C   0  0  0

+   -3.4200    2.7158   -0.1103 O   0  0  0

+   -1.4263    1.9359    0.4796 O   0  0  0

+    1.4099   -0.2552    0.6084 C   0  0  0

+   -0.1416   -0.2948   -1.2280 C   0  0  0

+    2.4564   -0.1250   -0.2836 C   0  0  0

+    0.9093   -0.1645   -2.1141 C   0  0  0

+    2.2067   -0.0768   -1.6426 C   0  0  0

+    3.8721   -0.0348    0.2252 C   0  0  0

+    4.7495    0.0911   -0.8572 F   0  0  0

+    3.9976    1.0811    1.0595 F   0  0  0

+    4.1834   -1.1930    0.9455 F   0  0  0

+   -1.1161    0.4925    0.0000 H   0  0  0

+   -2.0651   -2.7816    0.0000 H   0  0  0

+   -4.9987    0.7535    0.0000 H   0  0  0

+   -4.3109   -3.2248    0.0000 H   0  0  0

+   -5.7547   -1.4413    0.0000 H   0  0  0

+   -4.0419    3.4670    0.0000 H   0  0  0

+    1.5010   -1.2262    0.0000 H   0  0  0

+   -1.1166   -0.2709    0.0000 H   0  0  0

+    0.8164    0.8063    0.0000 H   0  0  0

+    2.2667    0.8966    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6 10  1  0

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+  7 12  2  0

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+ 17 20  1  0

+  8  9  1  0

+ 15 16  1  0

+  3 21  1  0

+  4 22  1  0

+  5 23  1  0

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+  9 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+133-07-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.3945    0.0027   -0.8511 N   0  0  0

+    1.1105   -1.1074   -0.5969 C   0  0  0

+    1.1129    1.1109   -0.5952 C   0  0  0

+   -1.1636    0.0048   -1.4119 S   0  0  0

+    2.4505   -0.7048   -0.1202 C   0  0  0

+    0.7210   -2.2493   -0.7355 O   0  0  0

+    2.4520    0.7047   -0.1191 C   0  0  0

+    0.7261    2.2539   -0.7326 O   0  0  0

+   -2.0650   -0.0002    0.1622 C   0  0  0

+    3.5825   -1.3954    0.2820 C   0  0  0

+    3.5856    1.3923    0.2839 C   0  0  0

+   -1.6259    1.4688    1.1110 Cl  0  0  0

+   -3.8388    0.0012   -0.1609 Cl  0  0  0

+   -1.6264   -1.4755    1.1013 Cl  0  0  0

+    4.7090   -0.6942    0.6829 C   0  0  0

+    4.7107    0.6881    0.6833 C   0  0  0

+    3.5870   -2.3909    0.0000 H   0  0  0

+    3.5926    2.3878    0.0000 H   0  0  0

+    5.5790   -1.1781    0.0000 H   0  0  0

+    5.5818    1.1699    0.0000 H   0  0  0

+  1  2  1  0

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+  5  7  2  0

+ 15 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 15 19  1  0

+ 16 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3328-25-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 76 79                          1 V2000

+    3.0627   -0.6802    0.0886 C   0  0  2

+    1.7654   -0.2144   -0.5522 C   0  0  2

+    3.9661    0.5422    0.2733 C   0  0  1

+    3.7938   -1.7103   -0.7670 C   0  0  0

+    2.7594   -1.2967    1.4556 C   0  0  0

+    1.0216    0.6570    0.4734 C   0  0  2

+    0.8969   -1.3700   -1.0243 C   0  0  0

+    3.2263    1.6560    0.9378 C   0  0  0

+    5.2158    0.1255    1.0416 C   0  0  0

+    4.3806    0.9893   -1.0191 O   0  0  0

+    5.0681   -2.1403   -0.0310 C   0  0  0

+   -0.2044    1.2072   -0.2191 C   0  0  1

+    1.9270    1.7141    1.0135 C   0  0  0

+   -0.4304   -0.8425   -1.6047 C   0  0  0

+    5.9662   -0.9296    0.2209 C   0  0  2

+    5.2431    2.1593   -0.8072 O   0  0  0

+   -1.1085   -0.0187   -0.5316 C   0  0  2

+   -1.1384    2.0618    0.6450 C   0  0  0

+    7.1350   -1.3432    0.9316 O   0  0  0

+   -2.4468    0.6145   -0.8925 C   0  0  2

+   -1.2671   -0.8738    0.7272 C   0  0  0

+   -2.5021    1.9377   -0.0883 C   0  0  0

+   -3.5838   -0.3044   -0.4413 C   0  0  1

+   -4.9065    0.4636   -0.4812 C   0  0  0

+   -3.6664   -1.5113   -1.3781 C   0  0  0

+   -6.0436   -0.4553   -0.0300 C   0  0  0

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+   -8.5034   -0.6062    0.3812 C   0  0  0

+   -8.2352   -1.0861    1.8091 C   0  0  0

+   -9.8260    0.1618    0.3413 C   0  0  0

+    2.3387    0.6155    0.0000 H   0  0  0

+    2.8311   -2.0113    0.0000 H   0  0  0

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+    2.3141   -2.2018    0.0000 H   0  0  0

+    3.6645   -1.7420    0.0000 H   0  0  0

+    0.4168   -0.1502    0.0000 H   0  0  0

+    0.4428   -2.2707    0.0000 H   0  0  0

+    1.7538   -1.9022    0.0000 H   0  0  0

+    3.7227    2.5340    0.0000 H   0  0  0

+    6.1780    0.4283    0.0000 H   0  0  0

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+   -9.2225   -1.3135    0.0000 H   0  0  0

+   -9.1157   -1.5782    0.0000 H   0  0  0

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+   -7.3547   -0.5940    0.0000 H   0  0  0

+   -9.3195    1.0341    0.0000 H   0  0  0

+  -10.6983    0.6683    0.0000 H   0  0  0

+  -10.3325   -0.7105    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 29 72  1  0

+ 29 73  1  0

+ 30 74  1  0

+ 30 75  1  0

+ 30 76  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+823-40-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.0002   -0.7315   -0.0014 C   0  0  0

+   -1.2009   -0.0360   -0.0009 C   0  0  0

+    1.2010   -0.0362   -0.0005 C   0  0  0

+   -0.0005   -2.2385    0.0035 C   0  0  0

+   -1.1971    1.3539    0.0004 C   0  0  0

+   -2.4119   -0.7318   -0.0012 N   0  0  0

+    1.1976    1.3533    0.0008 C   0  0  0

+    2.4118   -0.7324   -0.0015 N   0  0  0

+    0.0002    2.0429    0.0013 C   0  0  0

+   -1.0426   -2.2383    0.0000 H   0  0  0

+   -0.0007   -3.2806    0.0000 H   0  0  0

+    1.0416   -2.2387    0.0000 H   0  0  0

+   -2.0985    1.8768    0.0000 H   0  0  0

+   -3.3133   -0.2089    0.0000 H   0  0  0

+   -2.4141   -1.7739    0.0000 H   0  0  0

+    2.0992    1.8760    0.0000 H   0  0  0

+    2.4136   -1.7745    0.0000 H   0  0  0

+    3.3134   -0.2097    0.0000 H   0  0  0

+    0.0004    3.0850    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+72-55-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.0000   -0.7956   -0.0039 C   0  0  0

+   -1.2836   -0.0544   -0.0159 C   0  0  0

+    1.2837   -0.0545    0.0111 C   0  0  0

+   -0.0001   -2.1376   -0.0010 C   0  0  0

+   -2.2018   -0.2288    1.0185 C   0  0  0

+   -1.5744    0.8242   -1.0590 C   0  0  0

+    2.2018   -0.2249   -1.0240 C   0  0  0

+    1.5746    0.8199    1.0577 C   0  0  0

+   -1.5035   -3.0055   -0.0113 Cl  0  0  0

+    1.5032   -3.0057    0.0131 Cl  0  0  0

+   -3.3951    0.4640    1.0027 C   0  0  0

+   -2.7703    1.5120   -1.0651 C   0  0  0

+    3.3952    0.4678   -1.0054 C   0  0  0

+    2.7705    1.5075    1.0665 C   0  0  0

+   -3.6811    1.3311   -0.0379 C   0  0  0

+    3.6813    1.3306    0.0386 C   0  0  0

+   -5.1844    2.1992   -0.0519 Cl  0  0  0

+    5.1844    2.1990    0.0558 Cl  0  0  0

+   -2.3760   -1.2486    0.0000 H   0  0  0

+   -0.7727    1.4782    0.0000 H   0  0  0

+    2.3781   -1.2444    0.0000 H   0  0  0

+    0.7734    1.4745    0.0000 H   0  0  0

+   -4.1985   -0.1879    0.0000 H   0  0  0

+   -2.6025    2.5329    0.0000 H   0  0  0

+    4.1980   -0.1848    0.0000 H   0  0  0

+    2.6006    2.5281    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  3  7  2  0

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+  4 10  1  0

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+ 12 15  1  0

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+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84174-24-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -0.6667   -0.6867   -0.6029 C   0  0  0

+    0.2152   -1.6614   -0.1741 C   0  0  0

+   -0.2328    0.6158   -0.7629 C   0  0  0

+   -2.0994   -1.0457   -0.9019 C   0  0  0

+    1.5306   -1.3332    0.0946 C   0  0  0

+    1.0831    0.9440   -0.4941 C   0  0  0

+   -2.9843   -0.3367    0.0258 N   0  0  0

+    1.9647   -0.0303   -0.0654 C   0  0  0

+   -3.3333    0.8808   -0.2191 N   0  0  0

+   -3.4727   -1.0104    1.2315 C   0  0  0

+    3.3736    0.3210    0.2219 N   0  3  0

+   -4.0690    1.4702    0.5522 O   0  0  0

+    3.7559    1.4688    0.0809 O   0  0  0

+    4.1505   -0.5378    0.5993 O   0  5  0

+   -0.0718   -2.6044    0.0000 H   0  0  0

+   -0.9024    1.3391    0.0000 H   0  0  0

+   -2.8666   -1.6645    0.0000 H   0  0  0

+   -1.6600   -1.9280    0.0000 H   0  0  0

+    2.2002   -2.0565    0.0000 H   0  0  0

+    1.3701    1.8869    0.0000 H   0  0  0

+   -4.2707   -0.4319    0.0000 H   0  0  0

+   -4.0512   -1.8084    0.0000 H   0  0  0

+   -2.6747   -1.5889    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

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+  6  8  2  0

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+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+479-27-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -1.2501   -2.2676    0.0012 N   0  0  0

+   -1.2281   -0.8749    0.0018 C   0  0  0

+   -0.0001   -0.1832    0.0012 C   0  0  0

+   -2.4084   -0.1602   -0.0027 C   0  0  0

+   -0.0003    1.2328    0.0014 C   0  0  0

+    1.2285   -0.8747   -0.0001 C   0  0  0

+   -2.3967    1.2308   -0.0025 C   0  0  0

+    1.2239    1.9242    0.0003 C   0  0  0

+   -1.2242    1.9237    0.0022 C   0  0  0

+    1.2509   -2.2674   -0.0008 N   0  0  0

+    2.4083   -0.1598   -0.0011 C   0  0  0

+    2.3961    1.2316   -0.0009 C   0  0  0

+   -2.1629   -2.7756    0.0000 H   0  0  0

+   -0.3538   -2.8042    0.0000 H   0  0  0

+   -3.3206   -0.6692    0.0000 H   0  0  0

+   -3.3019    1.7523    0.0000 H   0  0  0

+    1.2341    2.9688    0.0000 H   0  0  0

+   -1.2346    2.9683    0.0000 H   0  0  0

+    0.3547   -2.8042    0.0000 H   0  0  0

+    2.1639   -2.7751    0.0000 H   0  0  0

+    3.3207   -0.6685    0.0000 H   0  0  0

+    3.3011    1.7533    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  2  0

+  8  5  1  0

+  9  5  2  0

+ 10  6  1  0

+ 11  6  2  0

+ 12  8  2  0

+  7  9  1  0

+ 11 12  1  0

+  1 13  1  0

+  1 14  1  0

+  4 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+201-06-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 29                          1 V2000

+   -1.1026    0.1347   -0.0026 C   0  0  0

+   -0.2269   -0.8124   -0.0027 C   0  0  0

+   -0.8142    1.5678   -0.0025 C   0  0  0

+   -2.5542   -0.0368    0.0039 C   0  0  0

+    1.1897   -0.4226   -0.0014 C   0  0  0

+   -0.7250   -2.1968   -0.0047 C   0  0  0

+    0.4537    1.9137   -0.0029 C   0  0  0

+   -2.1283    2.2224   -0.0009 C   0  0  0

+   -3.1007    1.3254    0.0026 C   0  0  0

+   -2.9992   -1.2739    0.0084 C   0  0  0

+    1.4970    0.8641   -0.0014 C   0  0  0

+    2.2504   -1.4402    0.0010 C   0  0  0

+   -2.0342   -2.3926   -0.0044 C   0  0  0

+    2.9156    1.2665    0.0006 C   0  0  0

+    3.5152   -1.0752    0.0036 C   0  0  0

+    3.8638    0.3559    0.0034 C   0  0  0

+   -0.0297   -3.0445    0.0000 H   0  0  0

+    0.7367    2.9729    0.0000 H   0  0  0

+   -2.2829    3.3078    0.0000 H   0  0  0

+   -4.1701    1.5669    0.0000 H   0  0  0

+   -4.0772   -1.4737    0.0000 H   0  0  0

+    1.9878   -2.5047    0.0000 H   0  0  0

+   -2.4156   -3.4205    0.0000 H   0  0  0

+    3.1809    2.3303    0.0000 H   0  0  0

+    4.3066   -1.8340    0.0000 H   0  0  0

+    4.9165    0.6624    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  5 12  1  0

+  6 13  2  0

+ 11 14  1  0

+ 12 15  2  0

+ 14 16  2  0

+  7 11  1  0

+  8  9  2  0

+ 10 13  1  0

+ 15 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-31-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.0402    0.0000    0.3821 C   0  0  0

+    0.7635   -1.2491   -0.1255 C   0  0  0

+    0.7630    1.2494   -0.1255 C   0  0  0

+   -1.3430   -0.0003   -0.1124 N   0  0  0

+   -0.5008    0.9377    0.0000 H   0  0  0

+   -0.1733   -1.7916    0.0000 H   0  0  0

+    1.3060   -2.1859    0.0000 H   0  0  0

+    1.7003   -0.7066    0.0000 H   0  0  0

+    1.7000    0.7073    0.0000 H   0  0  0

+    1.3051    2.1864    0.0000 H   0  0  0

+   -0.1740    1.7915    0.0000 H   0  0  0

+   -1.8845    0.9371    0.0000 H   0  0  0

+   -1.8841   -0.9379    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+134682-95-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 49                          1 V2000

+   -3.2046   -0.5559    0.0279 C   0  0  0

+   -3.3260    0.8178    0.2199 C   0  0  0

+   -1.9596   -1.1192   -0.1378 C   0  0  0

+   -4.4128   -1.4107    0.0081 N   0  3  0

+   -2.1906    1.6235    0.2447 C   0  0  0

+   -4.5835    1.3862    0.3867 N   0  0  0

+   -0.8207   -0.3079   -0.1124 C   0  0  0

+   -4.3061   -2.6123   -0.1599 O   0  0  0

+   -5.5139   -0.9124    0.1598 O   0  5  0

+   -0.9524    1.0710    0.0810 C   0  0  0

+   -4.5827    2.0334    1.7055 C   0  0  0

+   -4.6974    2.4593   -0.6100 C   0  0  0

+    0.5152   -0.9046   -0.2892 C   0  0  0

+    1.6117   -0.1214   -0.2646 O   0  0  0

+    0.6281   -2.1028   -0.4572 O   0  0  0

+    2.9278   -0.7093   -0.4387 C   0  0  0

+    3.9904    0.3894   -0.3695 C   0  0  0

+    5.3772   -0.2301   -0.5530 C   0  0  0

+    3.7383    1.4131   -1.4783 C   0  0  0

+    6.2187    0.0232    0.6995 C   0  0  0

+    3.5846    2.8050   -0.8619 C   0  0  0

+    7.5666   -0.6872    0.5605 C   0  0  0

+    8.4081   -0.4339    1.8130 C   0  0  0

+   -1.8594   -2.1486    0.0000 H   0  0  0

+   -2.2925    2.6528    0.0000 H   0  0  0

+   -0.1125    1.6746    0.0000 H   0  0  0

+   -3.5484    2.0321    0.0000 H   0  0  0

+   -4.5814    3.0677    0.0000 H   0  0  0

+   -5.6170    2.0347    0.0000 H   0  0  0

+   -3.6689    2.5685    0.0000 H   0  0  0

+   -4.8066    3.4878    0.0000 H   0  0  0

+   -5.7259    2.3501    0.0000 H   0  0  0

+    2.3993   -1.5984    0.0000 H   0  0  0

+    3.7496   -1.3373    0.0000 H   0  0  0

+    4.7841    1.0526    0.0000 H   0  0  0

+    4.7060   -1.0170    0.0000 H   0  0  0

+    5.9427   -1.0961    0.0000 H   0  0  0

+    2.7739    1.7869    0.0000 H   0  0  0

+    2.9616    0.7301    0.0000 H   0  0  0

+    6.9233    0.7803    0.0000 H   0  0  0

+    5.6721    0.9012    0.0000 H   0  0  0

+    4.6126    2.9185    0.0000 H   0  0  0

+    3.4711    3.8330    0.0000 H   0  0  0

+    2.5566    2.6915    0.0000 H   0  0  0

+    6.8620   -1.4443    0.0000 H   0  0  0

+    8.1132   -1.5652    0.0000 H   0  0  0

+    8.7062   -1.4243    0.0000 H   0  0  0

+    9.3985   -0.1358    0.0000 H   0  0  0

+    8.1100    0.5565    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+  6 12  1  0

+  7 13  1  0

+ 13 14  1  0

+ 13 15  2  0

+ 14 16  1  0

+ 16 17  1  0

+ 17 18  1  0

+ 17 19  1  0

+ 18 20  1  0

+ 19 21  1  0

+ 20 22  1  0

+ 22 23  1  0

+  7 10  1  0

+  3 24  1  0

+  5 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 12 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 17 35  1  0

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+ 18 37  1  0

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+ 20 40  1  0

+ 20 41  1  0

+ 21 42  1  0

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+ 21 44  1  0

+ 22 45  1  0

+ 22 46  1  0

+ 23 47  1  0

+ 23 48  1  0

+ 23 49  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+82419-36-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 49                          1 V2000

+    1.4970   -0.8929    0.0560 C   0  0  0

+    0.1549   -1.2831    0.0462 C   0  0  0

+    1.8312    0.4666    0.0150 C   0  0  0

+    2.5045   -1.8364    0.1183 N   0  0  0

+   -0.8420   -0.3129    0.0128 C   0  0  0

+   -0.1978   -2.5925    0.0529 O   0  0  0

+    0.8144    1.4450   -0.0219 C   0  0  0

+    3.2528    0.8428    0.0078 C   0  0  0

+    2.1211   -3.2526    0.2198 C   0  0  0

+    3.8102   -1.4839    0.0941 C   0  0  0

+   -2.1843   -0.7026    0.0126 N   0  0  0

+   -0.5192    1.0414   -0.0210 C   0  0  0

+    0.7288   -3.3145    0.8590 C   0  0  0

+    1.1592    2.8757   -0.0608 C   0  0  0

+    4.2120   -0.1962    0.0416 C   0  0  0

+    3.5942    2.0143   -0.0267 O   0  0  0

+    2.0675   -3.8680   -1.1799 C   0  0  0

+   -2.7936   -0.1164   -1.1875 C   0  0  0

+   -2.8122   -0.0532    1.1699 C   0  0  0

+   -1.5027    1.9672   -0.0525 F   0  0  0

+    1.3075    3.5648    1.0881 O   0  0  0

+    1.3101    3.4355   -1.1290 O   0  0  0

+   -4.2963   -0.3995   -1.1918 C   0  0  0

+   -4.3149   -0.3362    1.1656 C   0  0  0

+   -4.9242    0.2499   -0.0346 N   0  0  0

+   -6.3350   -0.1596   -0.0347 C   0  0  0

+    3.1484   -3.4349    0.0000 H   0  0  0

+    4.5335   -2.2358    0.0000 H   0  0  0

+   -0.1199   -3.9213    0.0000 H   0  0  0

+    1.0694   -4.3006    0.0000 H   0  0  0

+    5.2298    0.0330    0.0000 H   0  0  0

+    1.0281   -3.7775    0.0000 H   0  0  0

+    1.9770   -4.9074    0.0000 H   0  0  0

+    3.1069   -3.9585    0.0000 H   0  0  0

+   -1.9317    0.4714    0.0000 H   0  0  0

+   -3.1925    0.8476    0.0000 H   0  0  0

+   -1.9363    0.5137    0.0000 H   0  0  0

+   -3.1995    0.9156    0.0000 H   0  0  0

+    1.5270    4.5848    0.0000 H   0  0  0

+   -5.1721   -0.9664    0.0000 H   0  0  0

+   -3.9090   -1.3683    0.0000 H   0  0  0

+   -5.1768   -0.9241    0.0000 H   0  0  0

+   -3.9160   -1.3002    0.0000 H   0  0  0

+   -6.6258    0.8424    0.0000 H   0  0  0

+   -7.3370   -0.4504    0.0000 H   0  0  0

+   -6.0442   -1.1616    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  2  0

+  9 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 14 21  1  0

+ 14 22  2  0

+ 18 23  1  0

+ 19 24  1  0

+ 23 25  1  0

+ 25 26  1  0

+  7 12  2  0

+  9 13  1  0

+ 10 15  2  0

+ 24 25  1  0

+  9 27  1  0

+ 10 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 15 31  1  0

+ 17 32  1  0

+ 17 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+ 19 37  1  0

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+ 21 39  1  0

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+ 23 41  1  0

+ 24 42  1  0

+ 24 43  1  0

+ 26 44  1  0

+ 26 45  1  0

+ 26 46  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97-99-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.2095   -0.2645   -0.4804 C   0  0  0

+   -0.9094   -1.2926   -0.2238 C   0  0  0

+   -0.2581    1.0056    0.0037 O   0  0  0

+    1.4652   -0.6738    0.2921 C   0  0  0

+   -2.0556   -0.4586    0.3984 C   0  0  0

+   -1.7000    0.9775   -0.0636 C   0  0  0

+    2.5027    0.2795    0.0542 O   0  0  0

+    0.9470    0.5013    0.0000 H   0  0  0

+   -1.5904   -2.1090    0.0000 H   0  0  0

+   -0.1399   -2.0261    0.0000 H   0  0  0

+    0.9687   -1.6139    0.0000 H   0  0  0

+    2.3071   -1.3229    0.0000 H   0  0  0

+   -3.0462   -0.0727    0.0000 H   0  0  0

+   -2.5655   -1.3915    0.0000 H   0  0  0

+   -1.6278    2.0382    0.0000 H   0  0  0

+   -2.7503    1.1420    0.0000 H   0  0  0

+    3.2855    0.9988    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  6  1  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+513-86-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.6799    0.3638   -0.3713 C   0  0  0

+   -0.7368   -0.0306   -0.0421 C   0  0  0

+    1.2179    1.2913    0.7201 C   0  0  0

+    1.4953   -0.8074   -0.4456 O   0  0  0

+   -1.8869    0.8069   -0.5390 C   0  0  0

+   -0.9505   -1.0177    0.6199 O   0  0  0

+    0.0271    1.2078    0.0000 H   0  0  0

+    2.1409    0.7559    0.0000 H   0  0  0

+    1.7533    2.2143    0.0000 H   0  0  0

+    0.2949    1.8267    0.0000 H   0  0  0

+    2.1050   -1.6831    0.0000 H   0  0  0

+   -1.2588    1.6695    0.0000 H   0  0  0

+   -2.7495    1.4350    0.0000 H   0  0  0

+   -2.5150   -0.0557    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  1  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2058-02-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -0.0754    0.5601    0.0127 C   0  0  0

+    0.1235   -0.8321    0.0014 C   0  0  0

+    1.0198    1.4193    0.0156 C   0  0  0

+   -1.4499    1.1103    0.0152 C   0  0  0

+   -1.0327   -1.7443   -0.0033 C   0  0  0

+    1.4270   -1.3477   -0.0059 C   0  0  0

+    2.3062    0.9127    0.0080 C   0  0  0

+    0.8059    2.8839    0.0275 N   0  3  0

+   -2.6089    0.1945    0.0059 C   0  0  0

+   -1.6242    2.3125    0.0254 O   0  0  0

+   -2.4058   -1.1971    0.0044 C   0  0  0

+   -0.8577   -2.9474   -0.0139 O   0  0  0

+    2.5224   -0.4646   -0.0018 C   0  0  0

+    1.6344   -2.7116   -0.0165 N   0  0  0

+    0.1214    3.4064   -0.8339 O   0  0  0

+    1.3143    3.5666    0.8988 O   0  5  0

+   -3.9056    0.7021    0.0086 C   0  0  0

+   -3.5029   -2.0534    0.0000 C   0  0  0

+    3.8987   -0.9956   -0.0089 C   0  0  0

+   -4.9848   -0.1636    0.0003 C   0  0  0

+   -4.7849   -1.5322    0.0072 C   0  0  0

+    4.6804   -0.8266   -1.0934 O   0  0  0

+    4.3273   -1.5853    0.9629 O   0  0  0

+    3.1208    1.5656    0.0000 H   0  0  0

+    0.8190   -3.3636    0.0000 H   0  0  0

+    2.6067   -3.0917    0.0000 H   0  0  0

+   -4.0631    1.7342    0.0000 H   0  0  0

+   -3.3590   -3.0874    0.0000 H   0  0  0

+   -5.9563    0.2186    0.0000 H   0  0  0

+   -5.6065   -2.1763    0.0000 H   0  0  0

+    5.7008   -0.6060    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  2  0

+  6 14  1  0

+  8 15  2  0

+  8 16  1  0

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+ 11 18  1  0

+ 13 19  1  0

+ 17 20  2  0

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+  7 13  1  0

+  9 11  2  0

+ 20 21  1  0

+  7 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 20 29  1  0

+ 21 30  1  0

+ 22 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+33704-61-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 38                          1 V2000

+   -0.4968    0.2473    0.0325 C   0  0  0

+    0.0872   -0.9593    0.0131 C   0  0  0

+    0.5218    1.3363    0.2276 C   0  0  0

+   -1.9516    0.4092   -0.1285 C   0  0  0

+    1.5784   -0.8201    0.1945 C   0  0  0

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+   -2.7045   -0.8303   -0.5814 C   0  0  0

+   -2.5124    1.4634    0.0868 O   0  0  0

+    1.9749   -1.1769    1.6285 C   0  0  0

+    2.3207   -1.7154   -0.7996 C   0  0  0

+   -2.1451   -2.0330    0.1968 C   0  0  0

+    2.2004    0.8486   -1.5767 C   0  0  0

+   -0.9596   -3.2582    0.0000 H   0  0  0

+    0.2876   -2.6629    0.0000 H   0  0  0

+    2.7261    0.0527    0.0000 H   0  0  0

+    1.2767    2.7266    0.0000 H   0  0  0

+    0.0227    3.5128    0.0000 H   0  0  0

+   -0.7635    2.2588    0.0000 H   0  0  0

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+   -0.5462    1.7863    0.0000 H   0  0  0

+   -3.4756   -0.1228    0.0000 H   0  0  0

+   -3.5490   -1.4484    0.0000 H   0  0  0

+    1.2749   -1.9548    0.0000 H   0  0  0

+    2.7528   -1.8769    0.0000 H   0  0  0

+    2.6749   -0.3990    0.0000 H   0  0  0

+    1.5151   -2.3834    0.0000 H   0  0  0

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+  1  2  2  0

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+ 14 33  1  0

+ 14 34  1  0

+ 15 35  1  0

+ 15 36  1  0

+ 15 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+33389-33-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.6256   -0.0783   -0.5744 C   0  0  0

+   -0.8133   -0.0628   -0.1269 C   0  0  0

+    1.3751    0.9540    0.1521 N   0  0  0

+    1.2018   -1.3981   -0.3180 N   0  0  0

+   -2.2877    0.2241   -1.0918 S   0  0  0

+   -1.3244   -0.2690    1.1115 C   0  0  0

+    2.7642    0.9037    0.1321 C   0  0  0

+    2.5203   -1.5502   -0.0755 C   0  0  0

+   -3.4849    0.0570    0.2220 C   0  0  0

+   -2.6936   -0.2064    1.2906 C   0  0  0

+    3.3791   -0.3554    0.0116 C   0  0  0

+    3.5406    2.0457    0.2255 C   0  0  0

+    2.9947   -2.6604    0.0699 O   0  0  0

+   -4.9595    0.1722    0.1598 N   0  3  0

+    4.7683   -0.4471   -0.0177 C   0  0  0

+    4.9181    1.9401    0.1968 C   0  0  0

+   -5.6249    0.0259    1.1695 O   0  0  0

+   -5.5073    0.4131   -0.9010 O   0  5  0

+    5.5275    0.7011    0.0751 C   0  0  0

+    0.1603    0.8468    0.0000 H   0  0  0

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+   -1.1503   -1.2898    0.0000 H   0  0  0

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+    5.2283   -1.3749    0.0000 H   0  0  0

+    5.4986    2.7976    0.0000 H   0  0  0

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+  1  2  1  0

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+ 16 27  1  0

+ 19 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7085-55-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 94 98                          1 V2000

+   -2.3514    0.9096   -0.1649 C   0  0  0

+   -2.2693   -0.0228   -1.1551 C   0  0  0

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+   -3.3498   -1.7012   -2.3035 O   0  0  0

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+    0.4986    3.2996   -0.6802 C   0  0  0

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+   -1.2350    3.1639    0.0000 H   0  0  0

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+ 52 94  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84434-45-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+    1.1112    0.0160   -0.0014 C   0  0  0

+   -0.1907    0.4132   -0.0013 N   0  0  0

+    2.1419    0.9737   -0.0011 C   0  0  0

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+ 17 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+217-59-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -1.0246    1.0117    0.0024 C   0  0  0

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+    0.4004    1.3831    0.0016 C   0  0  0

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+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+15323-35-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 43                          1 V2000

+    0.3941    0.5574    0.0393 C   0  0  0

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+ 17 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110-54-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

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+  6 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+38915-14-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 56                          1 V2000

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+ 28 56  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+192-97-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

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+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3520-42-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 70 72                          1 V2000

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+ 38 67  1  0

+ 38 68  1  0

+ 24 69  1  0

+ 34 70  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+158321-20-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.2390    0.1301    0.0028 C   0  0  0

+   -0.5729   -1.0143    0.0016 C   0  0  0

+    1.6220   -0.0149    0.0008 C   0  0  0

+   -0.5795    1.2457    0.0006 N   0  0  0

+   -1.9683   -0.5372    0.0038 C   0  0  0

+    0.0041   -2.2829   -0.0013 C   0  0  0

+    2.1852   -1.2800   -0.0025 C   0  0  0

+    2.4919    1.1827    0.0016 N   0  3  0

+   -1.9101    0.8642   -0.0022 C   0  0  0

+   -3.2016   -1.1846    0.0038 C   0  0  0

+    1.3745   -2.4130   -0.0029 C   0  0  0

+    3.5747   -1.4210   -0.0046 N   0  0  0

+    2.8512    1.6737    1.0568 O   0  0  0

+    2.8484    1.6772   -1.0529 O   0  5  0

+   -3.0942    1.5949   -0.0051 C   0  0  0

+   -4.3637   -0.4435    0.0063 C   0  0  0

+   -4.3080    0.9418   -0.0075 C   0  0  0

+   -0.2422    2.2326    0.0000 H   0  0  0

+   -0.6013   -3.1322    0.0000 H   0  0  0

+   -3.2455   -2.2266    0.0000 H   0  0  0

+    1.8069   -3.3621    0.0000 H   0  0  0

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+    4.1847   -0.5751    0.0000 H   0  0  0

+   -3.0633    2.6374    0.0000 H   0  0  0

+   -5.2881   -0.9265    0.0000 H   0  0  0

+   -5.1924    1.4946    0.0000 H   0  0  0

+  1  2  2  0

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+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 17 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+20921-50-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 56                          1 V2000

+   -0.9069    0.2510   -0.5243 C   0  0  0

+   -2.2452   -0.4025   -0.2939 C   0  0  0

+   -0.9108    1.6309    0.0815 C   0  0  0

+    0.1349   -0.5473    0.0966 O   0  0  0

+   -0.6522    0.3508   -1.9707 C   0  0  0

+   -2.3125   -1.6489    0.2996 C   0  0  0

+   -3.4058    0.2472   -0.6711 C   0  0  0

+   -0.9579    2.7444   -0.7360 C   0  0  0

+   -0.8729    1.7829    1.4551 C   0  0  0

+    1.4251   -0.1818   -0.0240 C   0  0  0

+   -0.4490    0.4305   -3.1242 C   0  0  0

+   -3.5402   -2.2484    0.5110 C   0  0  0

+   -4.6332   -0.3522   -0.4598 C   0  0  0

+   -0.9613    4.0103   -0.1802 C   0  0  0

+   -0.8765    3.0484    2.0107 C   0  0  0

+    2.4004   -0.9907    0.4354 N   0  0  0

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+   -4.7002   -1.6015    0.1287 C   0  0  0

+   -3.6137   -3.6076    1.1577 C   0  0  0

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+ 25 50  1  0

+ 26 51  1  0

+ 26 52  1  0

+ 27 53  1  0

+ 27 54  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2179-59-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    0.3638    1.1224   -0.3250 S   0  0  0

+   -0.4529   -0.7005   -0.7858 S   0  0  0

+    1.7657    0.5905    0.6961 C   0  0  0

+   -1.6059   -0.8889    0.6019 C   0  0  0

+    2.6848   -0.3117   -0.1298 C   0  0  0

+   -2.5965    0.2467    0.5896 C   0  0  0

+    3.8672   -0.7603    0.7314 C   0  0  0

+   -3.8775   -0.0027    0.4759 C   0  0  0

+    2.6638    0.9797    0.0000 H   0  0  0

+    1.7431    1.5690    0.0000 H   0  0  0

+   -2.4493   -1.3856    0.0000 H   0  0  0

+   -1.2730   -1.8093    0.0000 H   0  0  0

+    1.7867   -0.7009    0.0000 H   0  0  0

+    2.7075   -1.2902    0.0000 H   0  0  0

+   -2.2788    1.1725    0.0000 H   0  0  0

+    3.5200   -1.6754    0.0000 H   0  0  0

+    4.7823   -1.1075    0.0000 H   0  0  0

+    4.2144    0.1548    0.0000 H   0  0  0

+   -4.5199    0.7358    0.0000 H   0  0  0

+   -4.1959   -0.9283    0.0000 H   0  0  0

+  1  2  1  0

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+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109-70-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+   -0.8698   -0.0113    0.0000 C   0  0  0

+   -2.1591    0.8123    0.0000 C   0  0  0

+    0.3366    0.9298    0.0000 C   0  0  0

+   -3.5807   -0.2967    0.0000 Cl  0  0  0

+    1.9934   -0.1285    0.0000 Br  0  0  0

+   -1.6574   -0.9818    0.0000 H   0  0  0

+    0.0055   -0.9036    0.0000 H   0  0  0

+   -1.3715    1.7828    0.0000 H   0  0  0

+   -3.0344    1.7046    0.0000 H   0  0  0

+    1.1242    1.9003    0.0000 H   0  0  0

+   -0.5387    1.8221    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  1  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+37151-16-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 47                          1 V2000

+   -0.8898    1.2681   -0.0098 C   0  0  0

+   -2.2142    0.9115   -0.0593 N   0  0  0

+   -0.8703    2.6669    0.1306 C   0  0  0

+    0.2602    0.6075   -0.0688 N   0  0  0

+   -2.7414   -0.4481   -0.2003 C   0  0  2

+   -2.9491    2.0547    0.0477 C   0  0  0

+    0.3774    3.3121    0.2079 C   0  0  0

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+   -4.0274   -0.4002   -0.8558 O   0  0  0

+   -3.0331   -1.0349    1.1986 C   0  0  1

+    1.4785    2.5742    0.1449 N   0  0  0

+    0.4548    4.6870    0.3460 N   0  0  0

+    2.6751    0.4781   -0.0606 C   0  0  0

+   -4.6891   -1.6295   -0.4860 C   0  0  1

+   -4.3439   -1.8300    1.0064 C   0  0  1

+   -1.9826   -1.9305    1.5680 O   0  0  0

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+   -6.2018   -1.4612   -0.6413 C   0  0  0

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+   -6.5125   -1.1866   -2.0089 O   0  0  0

+    5.0310   -0.9703   -0.1907 C   0  0  0

+    6.2906   -1.7447   -0.2607 N   0  3  0

+    6.2549   -2.9555   -0.3879 O   0  0  0

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+   -1.7965   -0.8651    0.0000 H   0  0  0

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+  1  2  1  0

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+ 20 39  1  0

+ 20 40  1  0

+ 21 41  1  0

+ 22 42  1  0

+ 23 43  1  0

+ 24 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+157730-36-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.9049    0.5287    0.0039 C   0  0  0

+   -0.7842   -0.8828    0.0027 C   0  0  0

+    0.2116    1.3153    0.0028 C   0  0  0

+   -2.2664    0.7991    0.0004 N   0  0  0

+    0.4099   -1.4625    0.0013 N   0  0  0

+   -2.0388   -1.3827    0.0036 N   0  0  0

+    1.4666    0.6806    0.0006 C   0  0  0

+   -2.9119   -0.4036   -0.0027 C   0  0  0

+   -2.8918    2.1239    0.0006 C   0  0  0

+    1.5268   -0.7389    0.0010 C   0  0  0

+    2.6652    1.4090   -0.0009 C   0  0  0

+   -4.2766   -0.5651   -0.0066 N   0  0  0

+    2.8003   -1.3434   -0.0010 C   0  0  0

+    3.8159    0.7758   -0.0033 N   0  0  0

+    3.9038   -0.5477   -0.0017 C   0  0  0

+    0.1371    2.3369    0.0000 H   0  0  0

+   -1.9655    2.5612    0.0000 H   0  0  0

+   -3.3291    3.0502    0.0000 H   0  0  0

+   -3.8181    1.6866    0.0000 H   0  0  0

+    2.6432    2.4331    0.0000 H   0  0  0

+   -4.8895    0.2557    0.0000 H   0  0  0

+   -4.6810   -1.5062    0.0000 H   0  0  0

+    2.8932   -2.3635    0.0000 H   0  0  0

+    4.8306   -0.9839    0.0000 H   0  0  0

+  1  2  2  0

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+ 11 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+947-73-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.9061   -0.5182   -0.0014 C   0  0  0

+   -0.5469   -0.7139   -0.0007 C   0  0  0

+    1.4263    0.7957   -0.0009 C   0  0  0

+    1.7806   -1.6077    0.0034 C   0  0  0

+   -1.3868    0.4215    0.0003 C   0  0  0

+   -1.1124   -1.9906   -0.0016 C   0  0  0

+    0.5581    1.9095    0.0006 C   0  0  0

+    2.8184    0.9789   -0.0015 C   0  0  0

+    3.1295   -1.3956    0.0032 C   0  0  0

+   -0.7902    1.7568    0.0002 C   0  0  0

+   -2.7756    0.2481    0.0009 C   0  0  0

+   -2.4714   -2.1283   -0.0014 C   0  0  0

+    3.6455   -0.1049   -0.0025 C   0  0  0

+   -1.6129    2.8812    0.0008 N   0  0  0

+   -3.2995   -1.0123    0.0005 C   0  0  0

+    1.4026   -2.5844    0.0000 H   0  0  0

+   -0.4976   -2.8384    0.0000 H   0  0  0

+    0.9639    2.8749    0.0000 H   0  0  0

+    3.2205    1.9459    0.0000 H   0  0  0

+    3.7825   -2.2144    0.0000 H   0  0  0

+   -3.4098    1.0815    0.0000 H   0  0  0

+   -2.8943   -3.0864    0.0000 H   0  0  0

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+   -1.1902    3.8393    0.0000 H   0  0  0

+   -2.6540    2.7682    0.0000 H   0  0  0

+   -4.3389   -1.1400    0.0000 H   0  0  0

+  1  2  2  0

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+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4533-39-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 46                          1 V2000

+    1.4026    0.9327    0.0054 C   0  0  0

+    0.7633   -0.2496   -0.4179 C   0  0  0

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+   -6.0263   -1.3860    1.4656 C   0  0  0

+   -5.5704    0.2279   -0.1908 C   0  0  0

+   -0.6587    0.7594    0.0000 H   0  0  0

+    4.3417    2.0642    0.0000 H   0  0  0

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+   -0.0899   -2.7341    0.0000 H   0  0  0

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+   -4.1456   -1.8921    0.0000 H   0  0  0

+   -3.1142   -1.6781    0.0000 H   0  0  0

+   -6.3457   -0.4457    0.0000 H   0  0  0

+   -6.9666   -1.7054    0.0000 H   0  0  0

+   -5.7069   -2.3263    0.0000 H   0  0  0

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+   -6.5213   -0.0581    0.0000 H   0  0  0

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+ 24 42  1  0

+ 24 43  1  0

+ 24 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17026-81-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+   -1.1185    0.4537   -0.4153 C   0  0  0

+   -0.6719   -0.8604   -0.4271 C   0  0  0

+   -0.2152    1.4928   -0.2361 C   0  0  0

+   -2.4804    0.7320   -0.5901 N   0  0  0

+    0.6772   -1.1337   -0.2597 C   0  0  0

+    1.1298    1.2214   -0.0691 C   0  0  0

+   -3.3947    0.1563    0.2156 C   0  0  0

+    1.5804   -0.0882   -0.0801 C   0  0  0

+    1.1307   -2.4576   -0.2707 N   0  0  0

+   -4.8647    0.3534   -0.0512 C   0  0  0

+   -3.0343   -0.5205    1.1555 O   0  0  0

+    2.9048   -0.3537    0.0844 O   0  0  0

+    3.5619    0.9054    0.2425 C   0  0  0

+    5.0627    0.6770    0.4329 C   0  0  0

+   -1.3572   -1.6393    0.0000 H   0  0  0

+   -0.5495    2.4749    0.0000 H   0  0  0

+   -2.6663    1.7527    0.0000 H   0  0  0

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+   -5.8930    0.4913    0.0000 H   0  0  0

+   -5.0026   -0.6749    0.0000 H   0  0  0

+    3.8296    1.9077    0.0000 H   0  0  0

+    2.5950    1.2815    0.0000 H   0  0  0

+    4.9066   -0.3487    0.0000 H   0  0  0

+    6.0884    0.5209    0.0000 H   0  0  0

+    5.2188    1.7027    0.0000 H   0  0  0

+  1  2  2  0

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+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+103-33-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    1.7630    0.2406   -0.0016 C   0  0  0

+    0.4191    0.4903   -0.0017 N   0  0  0

+    2.6740    1.3002   -0.0016 C   0  0  0

+    2.2327   -1.0760    0.0043 C   0  0  0

+   -0.4191   -0.4903   -0.0017 N   0  0  0

+    4.0286    1.0404   -0.0016 C   0  0  0

+    3.5898   -1.3201    0.0043 C   0  0  0

+   -1.7630   -0.2406   -0.0018 C   0  0  0

+    4.4862   -0.2654   -0.0015 C   0  0  0

+   -2.6740   -1.3002   -0.0019 C   0  0  0

+   -2.2327    1.0760    0.0039 C   0  0  0

+   -4.0286   -1.0404   -0.0015 C   0  0  0

+   -3.5898    1.3201    0.0042 C   0  0  0

+   -4.4862    0.2654   -0.0011 C   0  0  0

+    2.3322    2.2801    0.0000 H   0  0  0

+    1.5618   -1.8677    0.0000 H   0  0  0

+    4.7063    1.8263    0.0000 H   0  0  0

+    3.9400   -2.2970    0.0000 H   0  0  0

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+   -4.7063   -1.8263    0.0000 H   0  0  0

+   -3.9400    2.2970    0.0000 H   0  0  0

+   -5.5065    0.4550    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+95791-46-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -0.1073    1.0840    0.0021 C   0  0  0

+   -0.6891   -0.1981    0.0015 C   0  0  0

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+   -2.7929   -1.5433    0.0001 C   0  0  0

+    1.4749   -1.2535   -0.0002 C   0  0  0

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+   -4.3179    0.7940    0.0019 C   0  0  0

+   -4.1565   -1.5970   -0.0005 C   0  0  0

+    2.4279   -2.7045   -0.0014 Cl  0  0  0

+    4.1188    1.3200    0.0005 C   0  0  0

+   -4.9153   -0.4311    0.0010 C   0  0  0

+   -0.4690    3.1811    0.0000 H   0  0  0

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+ 18 29  1  0

+ 19 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+171866-15-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 61 65                          1 V2000

+   -1.2118   -1.2537   -0.6606 C   0  0  0

+   -2.0556   -2.2552   -0.2520 C   0  0  0

+    0.2259   -1.5065   -1.0359 C   0  0  2

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+    1.0776   -1.0900    0.0333 O   0  0  0

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+   -3.8566   -0.6514    0.0238 C   0  0  0

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+   -0.0974   -3.7982   -0.1425 C   0  0  2

+    1.9627   -0.1049   -0.5035 C   0  0  1

+   -3.4744    1.7664   -0.4734 C   0  0  0

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+ 35 60  1  0

+ 36 61  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142438-63-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.2688    0.3669   -0.2879 C   0  0  0

+    0.6741   -0.8193   -0.0202 C   0  0  0

+    0.1900   -0.5003   -1.3266 O   0  0  0

+    0.5837    1.6040   -0.1666 C   0  0  0

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+    2.0364   -0.1607    0.2513 C   0  0  0

+    0.2854   -2.0940    0.7315 C   0  0  0

+    1.8482    1.2841    0.1323 N   0  0  0

+    0.1783    2.7368   -0.3198 O   0  0  0

+   -2.5740   -0.5167   -0.3166 O   0  0  0

+   -2.0979    1.2729    0.8891 O   0  0  0

+    2.5114   -0.5096    1.6632 C   0  0  0

+    2.9942   -0.6107   -0.7090 O   0  0  0

+   -0.5538   -2.9892   -0.1824 C   0  0  0

+   -3.9662   -0.4772    0.0939 C   0  0  0

+    0.7011   -2.9624    0.0000 H   0  0  0

+    1.2454   -2.0216    0.0000 H   0  0  0

+    2.5680    1.9234    0.0000 H   0  0  0

+    1.9415   -1.2855    0.0000 H   0  0  0

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+    3.8655   -1.0201    0.0000 H   0  0  0

+   -1.2562   -2.3308    0.0000 H   0  0  0

+   -1.2122   -3.6916    0.0000 H   0  0  0

+    0.1486   -3.6476    0.0000 H   0  0  0

+   -3.9389    0.4851    0.0000 H   0  0  0

+   -4.9285   -0.4499    0.0000 H   0  0  0

+   -3.9935   -1.4395    0.0000 H   0  0  0

+  1  2  1  0

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+ 14 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105500-28-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 45                          1 V2000

+   -1.7856   -0.0527    0.1038 C   0  0  0

+   -1.9780   -1.5398    0.1594 C   0  0  2

+   -0.4795    0.4756    0.0597 C   0  0  0

+   -2.8454    0.7982    0.1004 C   0  0  0

+   -3.3300   -2.0554   -0.2947 C   0  0  1

+   -2.9878   -1.9392    1.0880 O   0  0  0

+   -0.2921    1.9272    0.0182 C   0  0  0

+    0.6498   -0.3532    0.0533 C   0  0  0

+   -4.2465    0.2408    0.1360 C   0  0  1

+   -2.6669    2.1827    0.0620 C   0  0  0

+   -4.3202   -0.9996   -0.7573 C   0  0  1

+    0.9336    2.4402   -0.0200 N   0  0  0

+   -1.4348    2.7511    0.0204 C   0  0  0

+    1.9010    0.2513    0.0109 C   0  0  0

+   -4.5854   -0.1105    1.4791 O   0  0  0

+   -4.0337   -0.6380   -2.1098 O   0  0  0

+    2.0127    1.6656   -0.0237 C   0  0  0

+    3.1218   -0.5668    0.0021 C   0  0  0

+    3.3392    2.2816   -0.0638 C   0  0  0

+    4.3796    0.0709   -0.0372 C   0  0  0

+    3.0549   -1.9609    0.0314 C   0  0  0

+    4.4557    1.5283   -0.0699 C   0  0  0

+    5.5448   -0.7067   -0.0450 C   0  0  0

+    4.2171   -2.6986    0.0221 C   0  0  0

+    5.4543   -2.0682   -0.0154 C   0  0  0

+   -1.1519   -2.1828    0.0000 H   0  0  0

+   -3.5840   -3.0710    0.0000 H   0  0  0

+    0.5541   -1.3957    0.0000 H   0  0  0

+   -4.8298    1.1101    0.0000 H   0  0  0

+   -3.5107    2.8023    0.0000 H   0  0  0

+   -5.3047   -1.3556    0.0000 H   0  0  0

+   -1.3342    3.7931    0.0000 H   0  0  0

+   -5.3122   -0.8639    0.0000 H   0  0  0

+   -3.3836    0.1825    0.0000 H   0  0  0

+    3.4222    3.3252    0.0000 H   0  0  0

+    2.1257   -2.4431    0.0000 H   0  0  0

+    5.3926    1.9954    0.0000 H   0  0  0

+    6.4838   -0.2438    0.0000 H   0  0  0

+    4.1677   -3.7443    0.0000 H   0  0  0

+    6.3283   -2.6445    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  7 12  2  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 11 16  1  0

+ 12 17  1  0

+ 14 18  1  0

+ 17 19  1  0

+ 18 20  2  0

+ 18 21  1  0

+ 19 22  2  0

+ 20 23  1  0

+ 21 24  2  0

+ 23 25  2  0

+  5  6  1  0

+  9 11  1  0

+ 10 13  2  0

+ 14 17  2  0

+ 20 22  1  0

+ 24 25  1  0

+  2 26  1  0

+  5 27  1  0

+  8 28  1  0

+  9 29  1  0

+ 10 30  1  0

+ 11 31  1  0

+ 13 32  1  0

+ 15 33  1  0

+ 16 34  1  0

+ 19 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+ 23 38  1  0

+ 24 39  1  0

+ 25 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142022-84-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 35                          1 V2000

+   -0.0299   -0.2429    0.0048 C   0  0  0

+   -1.3874   -0.7073    0.0018 C   0  0  0

+    0.1700    1.1452    0.0044 C   0  0  0

+    1.0244   -1.1674    0.0022 C   0  0  0

+   -2.3947    0.2547   -0.0031 C   0  0  0

+   -1.6644   -2.0894    0.0044 C   0  0  0

+   -1.4907    1.7835   -0.0006 S   0  0  0

+    1.4096    1.6540    0.0064 C   0  0  0

+    2.3782   -0.6164   -0.0003 C   0  0  0

+    0.7138   -2.5379    0.0017 C   0  0  0

+   -3.6833   -0.1437   -0.0081 C   0  0  0

+   -0.5733   -2.9834    0.0118 C   0  0  0

+   -3.0126   -2.4711   -0.0012 C   0  0  0

+   -1.7043    2.3866    1.2683 O   0  0  0

+   -1.6965    2.3870   -1.2705 O   0  0  0

+    2.5372    0.7926    0.0053 C   0  0  0

+    3.5064   -1.4403   -0.0097 C   0  0  0

+   -3.9850   -1.5098   -0.0077 C   0  0  0

+    3.8347    1.3292    0.0039 C   0  0  0

+    4.7524   -0.8840   -0.0116 C   0  0  0

+    4.9138    0.4976   -0.0006 C   0  0  0

+    1.5473    2.6958    0.0000 H   0  0  0

+    1.4967   -3.2389    0.0000 H   0  0  0

+   -4.4564    0.5681    0.0000 H   0  0  0

+   -0.7579   -4.0179    0.0000 H   0  0  0

+   -3.2745   -3.4888    0.0000 H   0  0  0

+    3.3958   -2.4854    0.0000 H   0  0  0

+   -4.9929   -1.8072    0.0000 H   0  0  0

+    3.9732    2.3709    0.0000 H   0  0  0

+    5.5993   -1.5062    0.0000 H   0  0  0

+    5.8822    0.9058    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  2  0

+  6 12  1  0

+  6 13  1  0

+  7 14  2  0

+  7 15  2  0

+  8 16  1  0

+  9 17  1  0

+ 11 18  1  0

+ 16 19  1  0

+ 17 20  2  0

+ 19 21  2  0

+  5  7  1  0

+  9 16  2  0

+ 10 12  2  0

+ 13 18  2  0

+ 20 21  1  0

+  8 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+ 21 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5329-87-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.4086   -0.3276    0.0100 C   0  0  0

+   -1.8904   -0.3819    0.0147 C   0  0  0

+    0.2224    0.9048    0.1792 C   0  0  0

+    0.3481   -1.4806   -0.1653 C   0  0  0

+   -2.6100    0.7923   -0.2066 C   0  0  0

+   -2.5606   -1.5797    0.2359 C   0  0  0

+    1.6003    0.9734    0.1700 C   0  0  0

+   -0.6017    2.1479    0.3779 C   0  0  0

+    1.7273   -1.3997   -0.1701 C   0  0  0

+   -1.8797    2.0844   -0.4538 C   0  0  0

+   -3.9892    0.7593   -0.1998 C   0  0  0

+   -3.9419   -1.6006    0.2385 C   0  0  0

+    2.3503   -0.1766   -0.0015 C   0  0  0

+   -4.6530   -0.4343    0.0219 C   0  0  0

+    3.8283   -0.0964   -0.0107 N   0  3  0

+    4.4921   -1.1064   -0.1613 O   0  0  0

+    4.3807    0.9797    0.1324 O   0  5  0

+   -0.1164   -2.4048    0.0000 H   0  0  0

+   -2.0307   -2.4680    0.0000 H   0  0  0

+    2.0702    1.8949    0.0000 H   0  0  0

+    0.3482    2.5572    0.0000 H   0  0  0

+   -0.8357    3.1554    0.0000 H   0  0  0

+    2.2934   -2.2654    0.0000 H   0  0  0

+   -1.7370    3.1089    0.0000 H   0  0  0

+   -2.8594    2.4161    0.0000 H   0  0  0

+   -4.5242    1.6446    0.0000 H   0  0  0

+   -4.4415   -2.5063    0.0000 H   0  0  0

+   -5.6871   -0.4550    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  7 13  1  0

+ 11 14  1  0

+ 13 15  1  0

+ 15 16  2  0

+ 15 17  1  0

+  8 10  1  0

+  9 13  2  0

+ 12 14  2  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63-74-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    1.7673   -0.0001   -0.0659 S   0  0  0

+    0.0057    0.0000   -0.0317 C   0  0  0

+    2.2929    0.0032    1.5045 N   0  0  0

+    2.1431   -1.2638   -0.5961 O   0  0  0

+    2.1432    1.2612   -0.6015 O   0  0  0

+   -0.6839    1.1983   -0.0209 C   0  0  0

+   -0.6843   -1.1987   -0.0215 C   0  0  0

+   -2.0649    1.2020    0.0058 C   0  0  0

+   -2.0649   -1.2022    0.0052 C   0  0  0

+   -2.7608    0.0002    0.0219 C   0  0  0

+   -4.1573    0.0003    0.0494 N   0  0  0

+    2.8170   -0.8915    0.0000 H   0  0  0

+    2.8057    0.9044    0.0000 H   0  0  0

+   -0.1636    2.0952    0.0000 H   0  0  0

+   -0.1641   -2.0957    0.0000 H   0  0  0

+   -2.5816    2.1010    0.0000 H   0  0  0

+   -2.5817   -2.1011    0.0000 H   0  0  0

+   -4.6757    0.8983    0.0000 H   0  0  0

+   -4.6758   -0.8977    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  2  0

+  2  7  1  0

+  6  8  1  0

+  7  9  2  0

+  8 10  2  0

+ 10 11  1  0

+  9 10  1  0

+  3 12  1  0

+  3 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+88-23-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    2.0209   -0.7127   -0.0749 S   0  0  0

+    2.8007    0.2160   -0.8156 O   0  0  0

+    1.8656   -2.0901   -0.3876 O   0  0  0

+    2.5658   -0.6700    1.3456 O   0  0  0

+    0.3911   -0.0443   -0.0341 C   0  0  0

+    0.2063    1.3276   -0.0096 C   0  0  0

+   -0.7032   -0.8904   -0.0325 C   0  0  0

+    1.2818    2.1605   -0.0173 O   0  0  0

+   -1.0838    1.8535    0.0226 C   0  0  0

+   -1.9843   -0.3698   -0.0005 C   0  0  0

+   -1.2759    3.2397    0.0471 N   0  0  0

+   -2.1768    1.0000    0.0299 C   0  0  0

+   -3.3533   -1.4372    0.0008 Cl  0  0  0

+    3.6008   -0.5889    0.0000 H   0  0  0

+   -0.5623   -1.9190    0.0000 H   0  0  0

+    2.1026    2.7962    0.0000 H   0  0  0

+   -0.4565    3.8773    0.0000 H   0  0  0

+   -2.2378    3.6305    0.0000 H   0  0  0

+   -3.1394    1.3890    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  2  0

+  4  1  1  0

+  5  1  1  0

+  6  5  2  0

+  7  5  1  0

+  8  6  1  0

+  9  6  1  0

+ 10  7  2  0

+ 11  9  1  0

+ 12  9  2  0

+ 13 10  1  0

+ 10 12  1  0

+  4 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+125486-24-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 61                          1 V2000

+    3.7082   -0.1755   -0.4872 C   0  0  0

+    4.4019   -1.2944    0.0145 C   0  0  0

+    4.4429    1.0058   -0.7113 C   0  0  0

+    2.3576   -0.2361   -0.7551 N   0  0  0

+    5.7945   -1.1939    0.2724 C   0  0  0

+    3.7345   -2.5061    0.2628 C   0  0  0

+    5.8338    1.0266   -0.4283 C   0  0  0

+    3.8174    2.1613   -1.2100 C   0  0  0

+    1.6654    0.2057    0.4629 C   0  0  0

+    6.4484   -0.0560    0.0458 N   0  0  0

+    6.4764   -2.3214    0.7744 C   0  0  0

+    4.4290   -3.5707    0.7479 C   0  0  0

+    6.5569    2.2152   -0.6572 C   0  0  0

+    4.5508    3.2886   -1.4167 C   0  0  0

+    0.1532    0.1627    0.2341 C   0  0  0

+    5.7974   -3.4766    1.0018 C   0  0  0

+    5.9179    3.3131   -1.1407 C   0  0  0

+   -0.5678    0.6229    1.5027 C   0  0  0

+   -2.0573    0.5805    1.2773 C   0  0  0

+   -2.7668   -0.5704    1.5689 C   0  0  0

+   -2.7123    1.6941    0.7848 C   0  0  0

+   -4.1316   -0.6126    1.3636 C   0  0  0

+   -4.0774    1.6587    0.5771 C   0  0  0

+   -4.7921    0.5028    0.8635 C   0  0  0

+   -6.1725    0.4634    0.6542 N   0  0  0

+   -6.7029    0.2174   -0.6891 C   0  0  0

+   -7.0898    0.6680    1.7779 C   0  0  0

+   -6.6656   -1.2832   -0.9853 C   0  0  0

+   -7.1871    2.1624    2.0913 C   0  0  0

+   -7.3184   -1.5858   -2.6384 Cl  0  0  0

+    2.0953   -1.2156    0.0000 H   0  0  0

+    2.7212   -2.5439    0.0000 H   0  0  0

+    2.8043    2.2022    0.0000 H   0  0  0

+    2.4551    0.8417    0.0000 H   0  0  0

+    1.3147    1.1571    0.0000 H   0  0  0

+    7.4903   -2.3150    0.0000 H   0  0  0

+    3.9770   -4.4783    0.0000 H   0  0  0

+    7.5708    2.2053    0.0000 H   0  0  0

+    4.0594    4.1755    0.0000 H   0  0  0

+   -0.6365   -0.4733    0.0000 H   0  0  0

+    0.5039   -0.7887    0.0000 H   0  0  0

+    6.3309   -4.3389    0.0000 H   0  0  0

+    6.4155    4.1966    0.0000 H   0  0  0

+    0.2219    1.2589    0.0000 H   0  0  0

+   -0.9185    1.5743    0.0000 H   0  0  0

+   -2.2589   -1.4480    0.0000 H   0  0  0

+   -2.2203    2.5807    0.0000 H   0  0  0

+   -4.6201   -1.5012    0.0000 H   0  0  0

+   -4.5825    2.5379    0.0000 H   0  0  0

+   -7.0004    1.1867    0.0000 H   0  0  0

+   -7.7037    0.0545    0.0000 H   0  0  0

+   -8.1033    0.6982    0.0000 H   0  0  0

+   -7.2158   -0.3381    0.0000 H   0  0  0

+   -6.3682   -2.2526    0.0000 H   0  0  0

+   -5.6648   -1.1204    0.0000 H   0  0  0

+   -6.1753    2.2283    0.0000 H   0  0  0

+   -7.2530    3.1742    0.0000 H   0  0  0

+   -8.1989    2.0965    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 11 16  2  0

+ 13 17  2  0

+ 15 18  1  0

+ 18 19  1  0

+ 19 20  1  0

+ 19 21  2  0

+ 20 22  2  0

+ 21 23  1  0

+ 22 24  1  0

+ 24 25  1  0

+ 25 26  1  0

+ 25 27  1  0

+ 26 28  1  0

+ 27 29  1  0

+ 28 30  1  0

+  7 10  1  0

+ 12 16  1  0

+ 14 17  1  0

+ 23 24  2  0

+  4 31  1  0

+  6 32  1  0

+  8 33  1  0

+  9 34  1  0

+  9 35  1  0

+ 11 36  1  0

+ 12 37  1  0

+ 13 38  1  0

+ 14 39  1  0

+ 15 40  1  0

+ 15 41  1  0

+ 16 42  1  0

+ 17 43  1  0

+ 18 44  1  0

+ 18 45  1  0

+ 20 46  1  0

+ 21 47  1  0

+ 22 48  1  0

+ 23 49  1  0

+ 26 50  1  0

+ 26 51  1  0

+ 27 52  1  0

+ 27 53  1  0

+ 28 54  1  0

+ 28 55  1  0

+ 29 56  1  0

+ 29 57  1  0

+ 29 58  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-90-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -0.3545    0.0001    0.0030 C   0  0  0

+    0.3377   -1.1981    0.0018 C   0  0  0

+    0.3374    1.1979    0.0018 C   0  0  0

+   -2.0905    0.0000   -0.0011 Cl  0  0  0

+    1.7196   -1.1974   -0.0007 C   0  0  0

+    1.7197    1.1973   -0.0006 C   0  0  0

+    2.4106    0.0002   -0.0019 C   0  0  0

+   -0.1804   -2.0964    0.0000 H   0  0  0

+   -0.1808    2.0961    0.0000 H   0  0  0

+    2.2384   -2.0953    0.0000 H   0  0  0

+    2.2385    2.0952    0.0000 H   0  0  0

+    3.4476    0.0003    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  6  7  2  0

+  2  8  1  0

+  3  9  1  0

+  5 10  1  0

+  6 11  1  0

+  7 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91897-48-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 47                          1 V2000

+    1.0046   -0.1137   -0.5070 C   0  0  0

+   -0.1665   -0.8705   -0.6251 C   0  0  0

+    1.0837    1.3477   -0.5053 C   0  0  0

+    2.3014   -0.6232   -0.3763 C   0  0  0

+   -1.4321   -0.0897   -0.7831 C   0  0  2

+    0.0051   -2.2166   -0.5858 C   0  0  0

+   -0.1955    2.1437   -0.6118 C   0  0  0

+    2.3709    1.6331   -0.3897 C   0  0  0

+    3.1167    0.4662   -0.3121 N   0  0  0

+    2.4436   -2.0094   -0.3454 C   0  0  0

+   -1.3239    1.2591   -0.0692 C   0  0  1

+   -2.6153   -0.8412   -0.2437 C   0  0  0

+    1.2807   -2.7615   -0.4444 C   0  0  0

+    4.5749    0.4130   -0.1819 C   0  0  0

+   -2.6137    1.9492   -0.1587 N   0  0  0

+   -3.5508   -0.2358    0.4310 C   0  0  0

+    4.9490    0.4055    1.2779 C   0  0  0

+   -3.5312    1.2329    0.7344 C   0  0  0

+   -2.4186    3.2853    0.4197 C   0  0  0

+   -4.7132   -1.0535    0.9323 C   0  0  0

+    5.6244   -0.6005    1.7759 C   0  0  0

+   -4.5412   -2.4166    0.5395 O   0  0  0

+   -2.3231    0.4474    0.0000 H   0  0  0

+   -0.8250   -2.8437    0.0000 H   0  0  0

+    0.4530    2.9572    0.0000 H   0  0  0

+   -0.9281    2.8823    0.0000 H   0  0  0

+    2.7683    2.5945    0.0000 H   0  0  0

+    3.3816   -2.4593    0.0000 H   0  0  0

+   -0.4074    0.7668    0.0000 H   0  0  0

+   -2.6197   -1.8815    0.0000 H   0  0  0

+    1.3692   -3.7981    0.0000 H   0  0  0

+    4.0271   -0.4714    0.0000 H   0  0  0

+    5.0719   -0.5009    0.0000 H   0  0  0

+    5.4476    1.3186    0.0000 H   0  0  0

+   -3.9719    2.1753    0.0000 H   0  0  0

+   -4.5482    1.0139    0.0000 H   0  0  0

+   -1.3892    3.1350    0.0000 H   0  0  0

+   -2.2683    4.3147    0.0000 H   0  0  0

+   -3.4480    3.4356    0.0000 H   0  0  0

+   -5.1662   -0.1170    0.0000 H   0  0  0

+   -5.7107   -1.3490    0.0000 H   0  0  0

+    5.1663   -1.5346    0.0000 H   0  0  0

+    6.6624   -0.5302    0.0000 H   0  0  0

+   -4.4110   -3.4487    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+  7 11  1  0

+  8  9  1  0

+ 10 13  1  0

+ 16 18  1  0

+  5 23  1  0

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+  7 25  1  0

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+ 20 40  1  0

+ 20 41  1  0

+ 21 42  1  0

+ 21 43  1  0

+ 22 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+93-58-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.2378    0.0946   -0.0010 C   0  0  0

+   -1.2277    0.2803   -0.0002 C   0  0  0

+    1.0852    1.2042    0.0003 C   0  0  0

+    0.7819   -1.1915    0.0027 C   0  0  0

+   -2.0426   -0.7924   -0.0015 O   0  0  0

+   -1.6980    1.4003    0.0017 O   0  0  0

+    2.4530    1.0235   -0.0005 C   0  0  0

+    2.1510   -1.3577    0.0018 C   0  0  0

+   -3.4831   -0.6099   -0.0007 C   0  0  0

+    2.9852   -0.2534   -0.0027 C   0  0  0

+    0.6872    2.1626    0.0000 H   0  0  0

+    0.1574   -2.0203    0.0000 H   0  0  0

+    3.0840    1.8474    0.0000 H   0  0  0

+    2.5566   -2.3129    0.0000 H   0  0  0

+   -3.3527    0.4196    0.0000 H   0  0  0

+   -4.5126   -0.4795    0.0000 H   0  0  0

+   -3.6135   -1.6394    0.0000 H   0  0  0

+    4.0147   -0.3838    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+  9 16  1  0

+  9 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91379-15-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 45                          1 V2000

+    2.8086   -0.2340   -0.3695 C   0  0  0

+    1.5733    0.1009    0.2318 C   0  0  0

+    3.9573    0.2409    0.1443 C   0  0  0

+    0.4127   -0.3789   -0.2873 C   0  0  0

+    5.1390   -0.0794   -0.4309 O   0  0  0

+   -0.8170   -0.0456    0.3113 C   0  0  0

+    6.1590    0.5676    0.3328 C   0  0  0

+   -1.9791   -0.5261   -0.2086 C   0  0  0

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+    7.7384   -1.1688   -0.2426 O   0  0  0

+   -4.3685   -0.6716   -0.1279 C   0  0  0

+    9.8995    0.6354   -0.0118 O   0  0  0

+   -5.6451   -0.3255    0.4935 C   0  0  0

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+   -8.1022   -0.4403    0.6241 C   0  0  0

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+  -10.3179    0.6554    0.2597 C   0  0  0

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+    2.8694   -1.1876    0.0000 H   0  0  0

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+   -0.8778    0.9080    0.0000 H   0  0  0

+    6.6084    1.4109    0.0000 H   0  0  0

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+   -1.9183   -1.4797    0.0000 H   0  0  0

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+   -5.7059    0.6281    0.0000 H   0  0  0

+   -6.7250   -1.7507    0.0000 H   0  0  0

+   -8.9429   -0.8946    0.0000 H   0  0  0

+   -7.9922   -1.3895    0.0000 H   0  0  0

+   -8.1406    0.7474    0.0000 H   0  0  0

+   -9.0913    1.2423    0.0000 H   0  0  0

+  -11.1585    0.2011    0.0000 H   0  0  0

+  -10.2079   -0.2938    0.0000 H   0  0  0

+  -10.5849    2.1225    0.0000 H   0  0  0

+  -11.9308    2.0008    0.0000 H   0  0  0

+  -11.8091    0.6549    0.0000 H   0  0  0

+  1  2  1  0

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+ 20 44  1  0

+ 20 45  1  0

+ 20 46  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24684-41-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+    0.7070    0.7313   -0.0436 C   0  0  0

+   -0.1407   -0.3976   -0.0197 C   0  0  0

+    2.0998    0.5476   -0.0616 C   0  0  0

+    0.1487    2.0310   -0.0551 C   0  0  0

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+   -0.4774   -2.8916    0.0051 C   0  0  0

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+    4.4808    0.7882    0.3429 C   0  0  0

+   -3.4733    1.3434    0.0198 C   0  0  0

+   -3.8281   -1.0258    0.0543 C   0  0  0

+   -4.3199    0.2742    0.0479 C   0  0  0

+    0.7896    2.8673    0.0000 H   0  0  0

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+   -1.5654    3.2055    0.0000 H   0  0  0

+   -2.1207   -2.2529    0.0000 H   0  0  0

+    2.1875   -2.7923    0.0000 H   0  0  0

+   -1.3261   -2.2672    0.0000 H   0  0  0

+   -1.1018   -3.7403    0.0000 H   0  0  0

+    0.3713   -3.5160    0.0000 H   0  0  0

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+    5.1725   -0.8061    0.0000 H   0  0  0

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+    4.9375    1.7377    0.0000 H   0  0  0

+   -3.8595    2.3237    0.0000 H   0  0  0

+   -4.5005   -1.8370    0.0000 H   0  0  0

+   -5.3611    0.4359    0.0000 H   0  0  0

+  1  2  2  0

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+ 14 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109-89-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.0000   -0.3487    0.0000 N   0  0  0

+   -1.1786    0.5282    0.0000 C   0  0  0

+    1.1786    0.5282    0.0000 C   0  0  0

+   -2.4488   -0.3248    0.0000 C   0  0  0

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+   -1.8218   -1.2585    0.0000 H   0  0  0

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+  1  2  1  0

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+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  5 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+614-45-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+    1.5235    0.2446    0.0343 C   0  0  0

+    0.1788    0.8533    0.0927 C   0  0  0

+    2.6543    1.0531   -0.0993 C   0  0  0

+    1.6701   -1.1413    0.1181 C   0  0  0

+   -0.9099    0.0705    0.2216 O   0  0  0

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+   -2.0475    0.5925    0.3667 O   0  0  0

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+   -2.8744   -1.6443    0.7586 C   0  0  0

+   -4.4145    0.2008    0.0760 C   0  0  0

+   -2.7469   -0.7008   -1.5514 C   0  0  0

+    2.5561    2.0814    0.0000 H   0  0  0

+    0.8343   -1.7484    0.0000 H   0  0  0

+    4.7475    1.0784    0.0000 H   0  0  0

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+   -4.8025   -0.7566    0.0000 H   0  0  0

+   -3.5618   -1.3356    0.0000 H   0  0  0

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+   -1.9320   -0.0660    0.0000 H   0  0  0

+  1  2  1  0

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+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+117-05-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+   -0.2850    0.7517    0.3707 C   0  0  0

+   -1.4214    1.5760    0.2532 C   0  0  0

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+ 17 22  2  0

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+ 22 24  1  0

+ 23 25  2  0

+ 24 26  2  0

+  8 13  2  0

+  9 11  2  0

+ 19 20  1  0

+ 25 26  1  0

+  6 27  1  0

+  7 28  1  0

+  8 29  1  0

+ 13 30  1  0

+ 15 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 22 34  1  0

+ 23 35  1  0

+ 24 36  1  0

+ 25 37  1  0

+ 26 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17024-19-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.2034    0.2306   -0.0028 C   0  0  0

+   -1.5356   -0.3802   -0.0015 C   0  0  0

+   -0.1032    1.6404   -0.0006 C   0  0  0

+    0.9570   -0.5456   -0.0003 C   0  0  0

+   -2.6693    0.4638    0.0019 C   0  0  0

+   -1.7048   -1.7661   -0.0040 C   0  0  0

+   -1.2762    2.4299    0.0023 C   0  0  0

+    1.1666    2.2353   -0.0018 C   0  0  0

+    2.1792    0.0641   -0.0011 C   0  0  0

+   -2.5020    1.8679    0.0035 C   0  0  0

+   -3.9486   -0.1100    0.0031 C   0  0  0

+   -2.9643   -2.2942   -0.0032 C   0  0  0

+    2.2820    1.4502   -0.0050 C   0  0  0

+    3.4083   -0.7607    0.0015 N   0  3  0

+   -4.0817   -1.4675    0.0011 C   0  0  0

+    4.5017   -0.2242    0.0008 O   0  0  0

+    3.3262   -1.9760    0.0044 O   0  5  0

+    0.8907   -1.5905    0.0000 H   0  0  0

+   -0.8698   -2.3978    0.0000 H   0  0  0

+   -1.1912    3.4735    0.0000 H   0  0  0

+    1.2582    3.2783    0.0000 H   0  0  0

+   -3.3482    2.4846    0.0000 H   0  0  0

+   -4.7987    0.5013    0.0000 H   0  0  0

+   -3.0896   -3.3337    0.0000 H   0  0  0

+    3.2286    1.8978    0.0000 H   0  0  0

+   -5.0386   -1.8926    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  8 13  2  0

+  9 14  1  0

+ 11 15  2  0

+ 14 16  2  0

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+  7 10  1  0

+  9 13  1  0

+ 12 15  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+56-53-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 41                          1 V2000

+    0.4281    0.4825   -0.5525 C   0  0  0

+   -0.4139   -0.5603   -0.4673 C   0  0  0

+    1.8606    0.2986   -0.2607 C   0  0  0

+   -0.0912    1.8394   -0.9526 C   0  0  0

+   -1.8466   -0.3314   -0.2105 C   0  0  0

+    0.1067   -1.9647   -0.6343 C   0  0  0

+    2.2849    0.0685    1.0509 C   0  0  0

+    2.7990    0.3479   -1.2957 C   0  0  0

+   -0.0158    2.7880    0.2455 C   0  0  0

+   -2.8022   -0.7637   -1.1342 C   0  0  0

+   -2.2547    0.3139    0.9606 C   0  0  0

+   -0.1133   -2.7476    0.6617 C   0  0  0

+    3.6259   -0.1028    1.3189 C   0  0  0

+    4.1375    0.1754   -1.0179 C   0  0  0

+   -4.1411   -0.5473   -0.8896 C   0  0  0

+   -3.5956    0.5257    1.1963 C   0  0  0

+    4.5550   -0.0473    0.2882 C   0  0  0

+   -4.5413    0.0993    0.2725 C   0  0  0

+    5.8759   -0.2164    0.5573 O   0  0  0

+   -5.8624    0.3108    0.5091 O   0  0  0

+   -0.9885    2.2780    0.0000 H   0  0  0

+   -0.8282    1.1653    0.0000 H   0  0  0

+    0.9378   -2.5186    0.0000 H   0  0  0

+    0.8902   -1.3453    0.0000 H   0  0  0

+    1.9783   -0.8820    0.0000 H   0  0  0

+    2.8368    1.3459    0.0000 H   0  0  0

+    0.9798    2.7089    0.0000 H   0  0  0

+    0.0633    3.7836    0.0000 H   0  0  0

+   -1.0114    2.8671    0.0000 H   0  0  0

+   -2.6705   -1.7537    0.0000 H   0  0  0

+   -1.7059    1.1484    0.0000 H   0  0  0

+   -1.0748   -2.4774    0.0000 H   0  0  0

+   -0.3835   -3.7091    0.0000 H   0  0  0

+    0.8482   -3.0178    0.0000 H   0  0  0

+    3.5923   -1.1010    0.0000 H   0  0  0

+    4.4413    1.1268    0.0000 H   0  0  0

+   -4.6954   -1.3781    0.0000 H   0  0  0

+   -3.7285    1.5156    0.0000 H   0  0  0

+    6.8666   -0.3432    0.0000 H   0  0  0

+   -6.8486    0.4687    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  7  2  0

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+  5 10  2  0

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+ 15 18  2  0

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+ 14 17  1  0

+ 16 18  1  0

+  4 21  1  0

+  4 22  1  0

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+ 12 33  1  0

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+ 13 35  1  0

+ 14 36  1  0

+ 15 37  1  0

+ 16 38  1  0

+ 19 39  1  0

+ 20 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6755-13-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.4546   -0.0311   -0.0033 C   0  0  0

+   -1.6303   -0.6934   -0.0030 O   0  0  0

+   -0.7320    1.3202   -0.0001 C   0  0  0

+    0.8340   -0.6184   -0.0010 C   0  0  0

+   -2.6391    0.1888    0.0002 C   0  0  0

+   -2.1299    1.4407    0.0021 C   0  0  0

+    1.9382    0.1691   -0.0016 C   0  0  0

+   -4.0795   -0.1531    0.0008 N   0  3  0

+    3.2262   -0.4179    0.0006 C   0  0  0

+   -4.9156    0.7326    0.0039 O   0  0  0

+   -4.4285   -1.3200   -0.0018 O   0  5  0

+    4.3235    0.3646    0.0000 N   0  0  0

+    3.3429   -1.6301    0.0031 O   0  0  0

+    5.6565   -0.2429    0.0024 C   0  0  0

+    4.1831    1.8229   -0.0030 C   0  0  0

+   -0.0558    2.0801    0.0000 H   0  0  0

+    0.9314   -1.6309    0.0000 H   0  0  0

+   -2.6609    2.3083    0.0000 H   0  0  0

+    1.8408    1.1816    0.0000 H   0  0  0

+    5.2347   -1.1685    0.0000 H   0  0  0

+    6.5821   -0.6647    0.0000 H   0  0  0

+    6.0783    0.6827    0.0000 H   0  0  0

+    5.1956    1.9204    0.0000 H   0  0  0

+    4.0856    2.8354    0.0000 H   0  0  0

+    3.1706    1.7254    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

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+  5  6  2  0

+  3 16  1  0

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+ 14 20  1  0

+ 14 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+77-46-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 40                          1 V2000

+   -0.0029   -1.8345   -0.0365 S   0  0  0

+   -1.4120   -0.7801   -0.1220 C   0  0  0

+    1.4174   -0.8037    0.1214 C   0  0  0

+   -0.1149   -2.5293    1.1980 O   0  0  0

+    0.1021   -2.4430   -1.3163 O   0  0  0

+   -1.8607   -0.3264   -1.3485 C   0  0  0

+   -2.0703   -0.4127    1.0376 C   0  0  0

+    1.8705   -0.4411    1.3764 C   0  0  0

+    2.0801   -0.3638   -1.0100 C   0  0  0

+   -2.9654    0.4999   -1.4189 C   0  0  0

+   -3.1752    0.4131    0.9739 C   0  0  0

+    2.9840    0.3664    1.5036 C   0  0  0

+    3.1938    0.4437   -0.8896 C   0  0  0

+   -3.6253    0.8748   -0.2562 C   0  0  0

+    3.6483    0.8141    0.3695 C   0  0  0

+   -4.7446    1.7118   -0.3242 N   0  0  0

+    4.7765    1.6322    0.4949 N   0  0  0

+   -5.9504    1.2579    0.0714 C   0  0  0

+    5.9366    1.2748   -0.0907 C   0  0  0

+   -7.1729    2.1233   -0.0948 C   0  0  0

+   -6.0517    0.1529    0.5613 O   0  0  0

+    7.1118    2.2179   -0.0723 C   0  0  0

+    6.0347    0.1941   -0.6325 O   0  0  0

+   -1.2884    0.3306    0.0000 H   0  0  0

+   -2.5445   -1.1437    0.0000 H   0  0  0

+    1.3424    0.2519    0.0000 H   0  0  0

+    2.5769   -1.0796    0.0000 H   0  0  0

+   -2.4883    1.2290    0.0000 H   0  0  0

+   -3.7497   -0.2420    0.0000 H   0  0  0

+    2.4847    1.0805    0.0000 H   0  0  0

+    3.7250   -0.2470    0.0000 H   0  0  0

+   -4.6221    2.5745    0.0000 H   0  0  0

+    4.6340    2.4918    0.0000 H   0  0  0

+   -6.6695    2.8345    0.0000 H   0  0  0

+   -7.8841    2.6267    0.0000 H   0  0  0

+   -7.6763    1.4121    0.0000 H   0  0  0

+    7.6571    1.5383    0.0000 H   0  0  0

+    7.7914    2.7632    0.0000 H   0  0  0

+    6.5665    2.8975    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

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+  2  7  1  0

+  3  8  2  0

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+ 11 14  1  0

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+ 16 32  1  0

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+ 20 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+613-65-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 40                          1 V2000

+   -3.8714    0.6871   -0.0021 C   0  0  0

+   -4.2947   -0.6667   -0.0017 C   0  0  0

+   -2.5008    0.9826   -0.0016 C   0  0  0

+   -4.8358    1.7115    0.0028 C   0  0  0

+   -3.3361   -1.6968   -0.0008 C   0  0  0

+   -5.6691   -0.9567   -0.0017 C   0  0  0

+   -1.5798   -0.0547   -0.0007 C   0  0  0

+   -6.1584    1.3911    0.0079 C   0  0  0

+   -2.0133   -1.3939   -0.0004 C   0  0  0

+   -6.5738    0.0608   -0.0021 C   0  0  0

+   -0.2426    0.2254   -0.0002 N   0  0  0

+    0.6177   -0.7358    0.0006 N   0  0  0

+    1.9529   -0.4561    0.0011 C   0  0  0

+    2.8876   -1.4972    0.0020 C   0  0  0

+    2.3914    0.8729   -0.0051 C   0  0  0

+    4.2340   -1.2109    0.0020 C   0  0  0

+    3.7391    1.1509   -0.0051 C   0  0  0

+    4.6660    0.1121    0.0012 C   0  0  0

+    6.0289    0.3976    0.0012 N   0  0  0

+    6.4857    1.7896    0.0003 C   0  0  0

+    7.0060   -0.6940    0.0022 C   0  0  0

+   -2.1761    1.9752    0.0000 H   0  0  0

+   -4.5382    2.7126    0.0000 H   0  0  0

+   -3.6429   -2.6951    0.0000 H   0  0  0

+   -5.9957   -1.9487    0.0000 H   0  0  0

+   -6.8725    2.1532    0.0000 H   0  0  0

+   -1.3080   -2.1641    0.0000 H   0  0  0

+   -7.5948   -0.1590    0.0000 H   0  0  0

+    2.5642   -2.4902    0.0000 H   0  0  0

+    1.6967    1.6527    0.0000 H   0  0  0

+    4.9323   -1.9875    0.0000 H   0  0  0

+    4.0670    2.1424    0.0000 H   0  0  0

+    7.4780    1.4640    0.0000 H   0  0  0

+    6.8113    2.7819    0.0000 H   0  0  0

+    5.4934    2.1152    0.0000 H   0  0  0

+    6.2278   -1.3905    0.0000 H   0  0  0

+    7.7025   -1.4722    0.0000 H   0  0  0

+    7.7842    0.0025    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  7  9  2  0

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+ 17 18  1  0

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+ 10 28  1  0

+ 14 29  1  0

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+ 17 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96-34-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.6191    0.0827   -0.0007 C   0  0  0

+   -0.6026    0.9650    0.0016 C   0  0  0

+    1.8438    0.6321    0.0005 O   0  0  0

+    0.4962   -1.1193    0.0016 O   0  0  0

+   -2.0851   -0.0612   -0.0007 Cl  0  0  0

+    3.0209   -0.2181   -0.0017 C   0  0  0

+    0.1307    1.7701    0.0000 H   0  0  0

+   -1.3197    1.7846    0.0000 H   0  0  0

+    2.3832   -1.1009    0.0000 H   0  0  0

+    3.9037   -0.8558    0.0000 H   0  0  0

+    3.6586    0.6647    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  2  7  1  0

+  2  8  1  0

+  6  9  1  0

+  6 10  1  0

+  6 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+814-78-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.7892   -0.0655   -0.0016 C   0  0  0

+   -0.6696    0.0396   -0.0003 C   0  0  0

+    1.6346    1.1820   -0.0008 C   0  0  0

+    1.3717   -1.2663    0.0022 C   0  0  0

+   -1.3273    1.3955    0.0017 C   0  0  0

+   -1.3502   -0.9648   -0.0009 O   0  0  0

+    2.5427    0.5666    0.0000 H   0  0  0

+    2.2500    2.0901    0.0000 H   0  0  0

+    0.7265    1.7974    0.0000 H   0  0  0

+    0.7564   -2.1744    0.0000 H   0  0  0

+    2.4658   -1.3452    0.0000 H   0  0  0

+   -0.3403    1.8742    0.0000 H   0  0  0

+   -1.8060    2.3825    0.0000 H   0  0  0

+   -2.3143    0.9168    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+93673-33-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 38                          1 V2000

+   -0.5106    0.5477   -0.1169 C   0  0  0

+   -1.7879    0.0153   -0.0976 C   0  0  0

+   -0.6458    2.0468   -0.2315 C   0  0  0

+    0.5577   -0.3300   -0.0390 C   0  0  0

+   -2.8130    0.9563   -0.1856 C   0  0  0

+   -2.0576   -1.4102    0.0053 C   0  0  0

+   -2.1658    2.3168   -0.2763 C   0  0  0

+   -1.3753    2.5434    0.8925 O   0  0  0

+    1.9437    0.1570   -0.0556 C   0  0  0

+    0.3183   -1.7734    0.0617 C   0  0  0

+   -4.0952    0.5049   -0.1746 C   0  0  0

+   -0.9772   -2.2904    0.0899 C   0  0  0

+   -3.4076   -1.8134    0.0126 C   0  0  0

+    3.0023   -0.7721    0.0232 C   0  0  0

+    2.2250    1.5213   -0.1474 C   0  0  0

+    1.4657   -2.6776    0.1423 C   0  0  0

+   -4.3769   -0.8597   -0.0772 C   0  0  0

+    2.7240   -2.2011    0.1236 C   0  0  0

+    4.3244   -0.3063    0.0043 C   0  0  0

+    3.5337    1.9479   -0.1624 C   0  0  0

+    4.5751    1.0318   -0.0878 C   0  0  0

+    0.2551    2.5765    0.0000 H   0  0  0

+   -2.8414    3.1141    0.0000 H   0  0  0

+   -4.8823    1.1924    0.0000 H   0  0  0

+   -1.1354   -3.3235    0.0000 H   0  0  0

+   -3.6596   -2.8277    0.0000 H   0  0  0

+    1.4459    2.2179    0.0000 H   0  0  0

+    1.3067   -3.7105    0.0000 H   0  0  0

+   -5.3769   -1.1635    0.0000 H   0  0  0

+    3.5230   -2.8748    0.0000 H   0  0  0

+    5.1179   -0.9864    0.0000 H   0  0  0

+    3.7446    2.9715    0.0000 H   0  0  0

+    5.5631    1.3725    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

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+  5 11  1  0

+  6 12  1  0

+  6 13  2  0

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+ 15 20  2  0

+ 19 21  2  0

+  5  7  1  0

+  7  8  1  0

+ 10 12  2  0

+ 13 17  1  0

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+ 20 21  1  0

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+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+101-73-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+   -0.3293   -0.7588   -0.0754 C   0  0  0

+   -1.6051   -1.3327   -0.1165 N   0  0  0

+    0.2827   -0.5119    1.1469 C   0  0  0

+    0.3280   -0.4411   -1.2566 C   0  0  0

+   -2.7391   -0.5198   -0.0479 C   0  0  0

+    1.5413    0.0543    1.1865 C   0  0  0

+    1.5870    0.1253   -1.2151 C   0  0  0

+   -3.9998   -1.0920    0.0707 C   0  0  0

+   -2.6086    0.8624   -0.0922 C   0  0  0

+    2.1948    0.3767    0.0059 C   0  0  0

+   -5.1185   -0.2856    0.1388 C   0  0  0

+   -3.7319    1.6631   -0.0237 C   0  0  0

+    3.4345    0.9344    0.0459 O   0  0  0

+   -4.9854    1.0902    0.0890 C   0  0  0

+    4.3727   -0.1435    0.0405 C   0  0  0

+    5.2680   -0.0342   -1.1953 C   0  0  0

+    5.2349   -0.0754    1.3026 C   0  0  0

+   -1.7080   -2.3620    0.0000 H   0  0  0

+    0.6885   -1.4634    0.0000 H   0  0  0

+   -0.1093    0.4964    0.0000 H   0  0  0

+    1.9824   -0.8814    0.0000 H   0  0  0

+    1.1771    1.0750    0.0000 H   0  0  0

+   -4.1023   -2.1214    0.0000 H   0  0  0

+   -1.6678    1.2924    0.0000 H   0  0  0

+   -6.0610   -0.7120    0.0000 H   0  0  0

+   -3.6335    2.6928    0.0000 H   0  0  0

+   -5.8277    1.6906    0.0000 H   0  0  0

+    3.9814   -1.1011    0.0000 H   0  0  0

+    5.3934   -1.0610    0.0000 H   0  0  0

+    6.2948    0.0912    0.0000 H   0  0  0

+    5.1426    0.9926    0.0000 H   0  0  0

+    5.3164   -1.1066    0.0000 H   0  0  0

+    6.2661    0.0061    0.0000 H   0  0  0

+    5.1534    0.9558    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

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+  7 10  2  0

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+ 14 27  1  0

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+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 17 33  1  0

+ 17 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+122-66-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    1.7347    0.2125   -0.4052 C   0  0  0

+    0.5055    0.4849   -1.0100 N   0  0  0

+    2.7380    1.1729   -0.4042 C   0  0  0

+    1.9544   -1.0177    0.2019 C   0  0  0

+   -0.5054   -0.4850   -1.0101 N   0  0  0

+    3.9524    0.9002    0.1948 C   0  0  0

+    3.1707   -1.2838    0.7989 C   0  0  0

+   -1.7346   -0.2125   -0.4054 C   0  0  0

+    4.1697   -0.3272    0.7931 C   0  0  0

+   -2.7380   -1.1729   -0.4045 C   0  0  0

+   -1.9545    1.0177    0.2016 C   0  0  0

+   -3.9524   -0.9002    0.1944 C   0  0  0

+   -3.1708    1.2838    0.7985 C   0  0  0

+   -4.1698    0.3272    0.7926 C   0  0  0

+    0.2525    1.3874    0.0000 H   0  0  0

+    2.4868    2.0759    0.0000 H   0  0  0

+    1.2790   -1.6675    0.0000 H   0  0  0

+   -0.2524   -1.3875    0.0000 H   0  0  0

+    4.6301    1.5476    0.0000 H   0  0  0

+    3.4245   -2.1861    0.0000 H   0  0  0

+    5.0606   -0.6184    0.0000 H   0  0  0

+   -2.4868   -2.0759    0.0000 H   0  0  0

+   -1.2791    1.6676    0.0000 H   0  0  0

+   -4.6301   -1.5477    0.0000 H   0  0  0

+   -3.4246    2.1861    0.0000 H   0  0  0

+   -5.0607    0.6184    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

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+  7  9  1  0

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+  4 17  1  0

+  5 18  1  0

+  6 19  1  0

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+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+25413-02-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    1.4653   -1.1539   -0.1080 C   0  0  0

+    0.1022   -0.6169   -0.1072 N   0  0  0

+    2.4520   -0.0199   -0.0016 C   0  0  0

+   -0.9514   -1.4527   -0.1945 C   0  0  0

+    3.7695   -0.2761    0.0161 O   0  0  0

+    2.0572    1.1199    0.0679 O   0  0  0

+   -2.3535   -0.9002   -0.1937 C   0  0  0

+   -0.7712   -2.6494   -0.2738 O   0  0  0

+    4.7203    0.8166    0.1187 C   0  0  0

+   -3.1254   -1.4700    0.9981 C   0  0  0

+   -2.2856    1.0596   -0.0540 Br  0  0  0

+    6.1438    0.2557    0.1179 C   0  0  0

+    0.9551   -2.1130    0.0000 H   0  0  0

+    2.3604   -1.7695    0.0000 H   0  0  0

+   -0.0576    0.4576    0.0000 H   0  0  0

+   -3.3147   -0.3940    0.0000 H   0  0  0

+    5.2305    1.7757    0.0000 H   0  0  0

+    3.8252    1.4322    0.0000 H   0  0  0

+   -3.7706   -0.5960    0.0000 H   0  0  0

+   -3.9994   -2.1152    0.0000 H   0  0  0

+   -2.4802   -2.3440    0.0000 H   0  0  0

+    5.7456   -0.7550    0.0000 H   0  0  0

+    7.1545   -0.1425    0.0000 H   0  0  0

+    6.5420    1.2664    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  2  0

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+  7 16  1  0

+  9 17  1  0

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+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+39147-43-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+    0.0447    0.6349   -0.0050 C   0  0  0

+    0.1505   -0.7769   -0.0037 C   0  0  0

+    1.2677    1.4622   -0.0033 C   0  0  0

+   -1.1946    1.2548   -0.0022 C   0  0  0

+    1.4835   -1.4117   -0.0004 C   0  0  0

+   -0.9836   -1.5737   -0.0048 C   0  0  0

+    2.5327    0.8514   -0.0006 C   0  0  0

+    1.1728    2.8547   -0.0039 C   0  0  0

+   -2.3597    0.4798    0.0017 C   0  0  0

+    2.6431   -0.6184    0.0009 C   0  0  0

+    1.5990   -2.8027    0.0018 C   0  0  0

+   -2.2505   -0.9807   -0.0078 C   0  0  0

+    3.6813    1.6448    0.0014 C   0  0  0

+    2.3180    3.6203   -0.0018 C   0  0  0

+   -3.6376    1.0660    0.0052 C   0  0  0

+    3.8977   -1.2304    0.0044 C   0  0  0

+    2.8462   -3.3878    0.0053 C   0  0  0

+   -3.4285   -1.7509   -0.0090 C   0  0  0

+    3.5672    3.0176    0.0009 C   0  0  0

+   -4.7431    0.2654    0.0093 C   0  0  0

+    3.9909   -2.6048    0.0066 C   0  0  0

+   -4.6365   -1.1284   -0.0118 C   0  0  0

+   -5.9760    0.8365    0.0126 O   0  0  0

+   -1.2590    2.2997    0.0000 H   0  0  0

+   -0.8923   -2.6166    0.0000 H   0  0  0

+    0.2332    3.3164    0.0000 H   0  0  0

+    0.7394   -3.4003    0.0000 H   0  0  0

+    4.6278    1.1973    0.0000 H   0  0  0

+    2.2449    4.6647    0.0000 H   0  0  0

+   -3.7404    2.1079    0.0000 H   0  0  0

+    4.7663   -0.6459    0.0000 H   0  0  0

+    2.9305   -4.4313    0.0000 H   0  0  0

+   -3.3745   -2.7964    0.0000 H   0  0  0

+    4.4300    3.6106    0.0000 H   0  0  0

+    4.9329   -3.0617    0.0000 H   0  0  0

+   -5.5090   -1.7071    0.0000 H   0  0  0

+   -6.9260    1.2765    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

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+ 18 22  2  0

+ 20 23  1  0

+  7 10  1  0

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+ 14 19  1  0

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+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+137-18-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.2248    0.7650    0.0016 C   0  0  0

+   -1.2154   -0.7121    0.0006 C   0  0  0

+   -0.0686    1.4424    0.0016 C   0  0  0

+   -2.5347    1.5101   -0.0036 C   0  0  0

+    0.0686   -1.4424   -0.0005 C   0  0  0

+   -2.2632   -1.3260    0.0010 O   0  0  0

+    1.2154    0.7121    0.0006 C   0  0  0

+    1.2248   -0.7650   -0.0004 C   0  0  0

+    2.2632    1.3260    0.0002 O   0  0  0

+    2.5347   -1.5101   -0.0015 C   0  0  0

+   -0.0757    2.5502    0.0000 H   0  0  0

+   -1.9869    2.4731    0.0000 H   0  0  0

+   -3.4977    2.0579    0.0000 H   0  0  0

+   -3.0825    0.5471    0.0000 H   0  0  0

+    0.0757   -2.5502    0.0000 H   0  0  0

+    1.9869   -2.4731    0.0000 H   0  0  0

+    3.4977   -2.0579    0.0000 H   0  0  0

+    3.0825   -0.5471    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+  7  8  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+120065-51-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+   -0.4651   -0.1010    0.9594 C   0  0  0

+   -1.8059   -0.0651    1.6464 C   0  0  0

+    0.2007    1.0779    0.6813 C   0  0  0

+    0.1017   -1.3134    0.6125 C   0  0  0

+   -2.8986    0.0133    0.6114 C   0  0  0

+    1.4308    1.0450    0.0511 C   0  0  0

+    1.3315   -1.3462   -0.0175 C   0  0  0

+   -3.4505   -1.1460    0.1000 C   0  0  0

+   -3.3528    1.2451    0.1778 C   0  0  0

+    1.9948   -0.1667   -0.3009 C   0  0  0

+   -4.4529   -1.0740   -0.8495 C   0  0  0

+   -4.3549    1.3170   -0.7714 C   0  0  0

+    3.3356   -0.2026   -0.9878 C   0  0  0

+   -4.9030    0.1573   -1.2872 C   0  0  0

+    4.4449   -0.2822    0.0629 C   0  0  0

+    5.8062   -0.3186   -0.6346 C   0  0  0

+    5.2826    0.8709   -0.0405 O   0  0  0

+   -2.3450   -0.8874    0.0000 H   0  0  0

+   -1.3502   -0.9364    0.0000 H   0  0  0

+   -0.2836    1.9336    0.0000 H   0  0  0

+   -0.4372   -2.1358    0.0000 H   0  0  0

+    1.9704    1.8669    0.0000 H   0  0  0

+    1.8166   -2.2015    0.0000 H   0  0  0

+   -2.9557   -1.9956    0.0000 H   0  0  0

+   -2.7620    2.0311    0.0000 H   0  0  0

+   -5.0448   -1.8591    0.0000 H   0  0  0

+   -4.8510    2.1659    0.0000 H   0  0  0

+    3.8747    0.6197    0.0000 H   0  0  0

+    2.8799    0.6687    0.0000 H   0  0  0

+   -5.8852    0.2020    0.0000 H   0  0  0

+    4.3966   -1.2643    0.0000 H   0  0  0

+    5.9243   -1.2947    0.0000 H   0  0  0

+    6.7545   -0.0587    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  2  5  1  0

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+  2 18  1  0

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+ 13 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+22506-53-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -0.9710    0.5189    0.0215 C   0  0  0

+   -0.1521   -0.6919   -0.0149 C   0  0  0

+   -0.2327    1.5802    0.0513 C   0  0  0

+   -2.4285    0.4835    0.0170 C   0  0  0

+    1.2282   -0.1836   -0.0028 C   0  0  0

+   -0.7829   -1.8392   -0.0471 C   0  0  0

+    1.1720    1.1426    0.0364 C   0  0  0

+   -0.9468    2.8707    0.0893 C   0  0  0

+   -3.0461   -0.8529   -0.0258 C   0  0  0

+   -3.0643    1.6299    0.0513 C   0  0  0

+    2.5318   -0.8648   -0.0264 C   0  0  0

+   -2.2532   -1.9092   -0.0471 C   0  0  0

+    2.4276    1.9160    0.0568 C   0  0  0

+   -2.2679    2.8763    0.0906 C   0  0  0

+   -4.3936   -0.9955   -0.0330 N   0  3  0

+    3.6471   -0.1679   -0.0081 C   0  0  0

+    3.5897    1.3034    0.0351 C   0  0  0

+   -4.9249   -1.7992    0.7122 O   0  0  0

+   -5.0734   -0.3201   -0.7848 O   0  5  0

+    4.8448   -0.8011   -0.0302 N   0  3  0

+    5.8764   -0.1538   -0.0132 O   0  0  0

+    4.8898   -2.0177   -0.0670 O   0  5  0

+   -0.2450   -2.7012    0.0000 H   0  0  0

+   -0.4289    3.7449    0.0000 H   0  0  0

+   -4.0799    1.6615    0.0000 H   0  0  0

+    2.5709   -1.8801    0.0000 H   0  0  0

+   -2.6857   -2.8287    0.0000 H   0  0  0

+    2.3936    2.9315    0.0000 H   0  0  0

+   -2.7541    3.7685    0.0000 H   0  0  0

+    4.4493    1.8451    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 11 16  2  0

+ 13 17  2  0

+ 15 18  2  0

+ 15 19  1  0

+ 16 20  1  0

+ 20 21  2  0

+ 20 22  1  0

+  5  7  2  0

+  9 12  2  0

+ 10 14  1  0

+ 16 17  1  0

+  6 23  1  0

+  8 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+21626-89-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+    0.0012    0.7053   -0.5976 N   0  0  0

+   -0.0016   -0.6978   -0.6031 N   0  0  0

+    1.1376    1.3667   -0.2936 C   0  0  0

+   -1.2232    1.4390   -0.9265 C   0  0  0

+   -1.1355   -1.3624   -0.2978 C   0  0  0

+    1.2229   -1.4289   -0.9380 C   0  0  0

+    2.3435    0.5842    0.0593 C   0  0  0

+    1.1704    2.5817   -0.3097 O   0  0  0

+   -2.3948    0.7801   -0.2428 C   0  0  0

+   -2.3417   -0.5841    0.0628 C   0  0  0

+   -1.1660   -2.5774   -0.3189 O   0  0  0

+    2.3925   -0.7780   -0.2433 C   0  0  0

+    3.4262    1.1939    0.6906 C   0  0  0

+   -3.5126    1.5136    0.0924 C   0  0  0

+   -3.4216   -1.2003    0.6927 C   0  0  0

+    3.5062   -1.5170    0.0932 C   0  0  0

+    4.5372    0.4436    1.0197 C   0  0  0

+   -4.5834    0.8977    0.7167 C   0  0  0

+   -4.5345   -0.4551    1.0268 C   0  0  0

+    4.5757   -0.9075    0.7259 C   0  0  0

+   -0.5663    2.1990    0.0000 H   0  0  0

+   -1.8589    2.2168    0.0000 H   0  0  0

+    0.5657   -2.1886    0.0000 H   0  0  0

+    1.8567   -2.2083    0.0000 H   0  0  0

+    3.4669    2.1976    0.0000 H   0  0  0

+   -3.4831    2.5177    0.0000 H   0  0  0

+   -3.4575   -2.2042    0.0000 H   0  0  0

+    3.4721   -2.5209    0.0000 H   0  0  0

+    5.4175    0.9275    0.0000 H   0  0  0

+   -5.4619    1.3849    0.0000 H   0  0  0

+   -5.4119   -0.9441    0.0000 H   0  0  0

+    5.4513   -1.3998    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  7 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 12 16  1  0

+ 13 17  2  0

+ 14 18  2  0

+ 15 19  2  0

+ 16 20  2  0

+  7 12  2  0

+  9 10  2  0

+ 17 20  1  0

+ 18 19  1  0

+  4 21  1  0

+  4 22  1  0

+  6 23  1  0

+  6 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95-54-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.5252    0.6974    0.0018 C   0  0  0

+   -0.5252   -0.6974    0.0004 C   0  0  0

+    0.6780    1.3866    0.0017 C   0  0  0

+   -1.7366    1.3995   -0.0025 N   0  0  0

+    0.6780   -1.3866   -0.0011 C   0  0  0

+   -1.7366   -1.3995    0.0010 N   0  0  0

+    1.8731    0.6913    0.0001 C   0  0  0

+    1.8731   -0.6913   -0.0013 C   0  0  0

+    0.6815    2.4266    0.0000 H   0  0  0

+   -1.7349    2.4395    0.0000 H   0  0  0

+   -2.6381    0.8810    0.0000 H   0  0  0

+    0.6815   -2.4266    0.0000 H   0  0  0

+   -2.6381   -0.8810    0.0000 H   0  0  0

+   -1.7349   -2.4395    0.0000 H   0  0  0

+    2.7746    1.2098    0.0000 H   0  0  0

+    2.7746   -1.2098    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2157-01-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 35                          1 V2000

+   -2.2642   -0.2437    0.0000 O   0  0  0

+   -3.4758    0.3471    0.0000 C   0  0  0

+   -1.0605    0.5683    0.0000 C   0  0  0

+   -4.6940   -0.4747    0.0000 C   0  0  0

+   -3.5606    1.5595    0.0000 O   0  0  0

+    0.1690   -0.3423    0.0000 C   0  0  0

+   -4.5888   -1.9780    0.0000 C   0  0  0

+   -5.8902    0.1086    0.0000 C   0  0  0

+    1.4374    0.5133    0.0000 C   0  0  0

+    2.6669   -0.3973    0.0000 C   0  0  0

+    3.9353    0.4583    0.0000 C   0  0  0

+    5.1647   -0.4523    0.0000 C   0  0  0

+    6.4331    0.4033    0.0000 C   0  0  0

+    7.6626   -0.5073    0.0000 C   0  0  0

+   -0.2777    1.4073    0.0000 H   0  0  0

+   -1.8056    1.4409    0.0000 H   0  0  0

+   -0.6138   -1.1813    0.0000 H   0  0  0

+    0.9141   -1.2149    0.0000 H   0  0  0

+   -5.7334   -2.0581    0.0000 H   0  0  0

+   -4.5087   -3.1226    0.0000 H   0  0  0

+   -3.4442   -1.8979    0.0000 H   0  0  0

+   -5.9703    1.2532    0.0000 H   0  0  0

+   -6.8414   -0.5331    0.0000 H   0  0  0

+    2.2202    1.3523    0.0000 H   0  0  0

+    0.6923    1.3859    0.0000 H   0  0  0

+    1.8841   -1.2363    0.0000 H   0  0  0

+    3.4120   -1.2699    0.0000 H   0  0  0

+    4.7181    1.2972    0.0000 H   0  0  0

+    3.1902    1.3309    0.0000 H   0  0  0

+    4.3819   -1.2912    0.0000 H   0  0  0

+    5.9098   -1.3249    0.0000 H   0  0  0

+    7.2159    1.2423    0.0000 H   0  0  0

+    5.6880    1.2759    0.0000 H   0  0  0

+    6.9797   -1.4294    0.0000 H   0  0  0

+    8.5847   -1.1902    0.0000 H   0  0  0

+    8.3455    0.4148    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  6  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+  3 15  1  0

+  3 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  9 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+ 14 34  1  0

+ 14 35  1  0

+ 14 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3096-64-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.6526    0.0202    0.0022 C   0  0  0

+   -0.3030   -1.3244    0.0007 C   0  0  0

+    0.3393    0.9925    0.0019 C   0  0  0

+   -1.9985    0.3935   -0.0020 N   0  0  0

+    1.0286   -1.6899   -0.0010 C   0  0  0

+   -1.3758   -2.3827    0.0004 C   0  0  0

+    1.6694    0.6198    0.0003 C   0  0  0

+   -2.3530    1.7644   -0.0005 O   0  0  0

+    2.0138   -0.7192   -0.0012 C   0  0  0

+    2.7463    1.6740   -0.0005 C   0  0  0

+    0.0804    2.0017    0.0000 H   0  0  0

+   -2.7416   -0.3367    0.0000 H   0  0  0

+    1.2915   -2.6980    0.0000 H   0  0  0

+   -2.1075   -1.6410    0.0000 H   0  0  0

+   -2.1175   -3.1144    0.0000 H   0  0  0

+   -0.6441   -3.1244    0.0000 H   0  0  0

+   -2.6138    2.7731    0.0000 H   0  0  0

+    3.0178   -0.9976    0.0000 H   0  0  0

+    3.4751    0.9295    0.0000 H   0  0  0

+    3.4908    2.4028    0.0000 H   0  0  0

+    2.0175    2.4185    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+  7  9  2  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105-48-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+    0.0983    0.1068   -0.0127 C   0  0  0

+   -1.1290    0.5907    0.2350 O   0  0  0

+    1.3144    0.8517    0.4745 C   0  0  0

+    0.2279   -0.9285   -0.6219 O   0  0  0

+   -2.3007   -0.1270   -0.2344 C   0  0  0

+    2.8021   -0.0439   -0.0107 Cl  0  0  0

+   -2.7544   -1.1193    0.8382 C   0  0  0

+   -3.4280    0.8676   -0.5186 C   0  0  0

+    1.9796    1.6388    0.0000 H   0  0  0

+    0.6432    1.6336    0.0000 H   0  0  0

+   -1.5294   -0.8104    0.0000 H   0  0  0

+   -3.6916   -0.6908    0.0000 H   0  0  0

+   -3.1829   -2.0565    0.0000 H   0  0  0

+   -1.8172   -1.5478    0.0000 H   0  0  0

+   -2.7462    1.6404    0.0000 H   0  0  0

+   -4.2008    1.5494    0.0000 H   0  0  0

+   -4.1098    0.0948    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  2  0

+  5  2  1  0

+  6  3  1  0

+  7  5  1  0

+  8  5  1  0

+  3  9  1  0

+  3 10  1  0

+  5 11  1  0

+  7 12  1  0

+  7 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+25870-67-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -2.4453   -0.9086   -0.0048 C   0  0  0

+   -3.6667   -1.5845   -0.0046 C   0  0  0

+   -2.4272    0.4876   -0.0026 C   0  0  0

+   -1.1761   -1.6680   -0.0013 C   0  0  0

+   -4.8469   -0.8701   -0.0021 C   0  0  0

+   -3.6143    1.1896   -0.0002 C   0  0  0

+    0.1014   -0.9567   -0.0016 C   0  0  0

+   -1.1950   -2.8851    0.0019 O   0  0  0

+   -4.8218    0.5132    0.0000 C   0  0  0

+    1.2606   -1.6502    0.0017 C   0  0  0

+   -6.0920    1.2732    0.0026 N   0  3  0

+    2.5458   -0.9346    0.0014 C   0  0  0

+   -6.0731    2.4910    0.0046 O   0  0  0

+   -7.1562    0.6806    0.0029 O   0  5  0

+    3.7484   -1.6491    0.0047 C   0  0  0

+    2.5719    0.4643   -0.0080 C   0  0  0

+    4.9490   -0.9708    0.0045 C   0  0  0

+    3.7804    1.1275   -0.0082 C   0  0  0

+    4.9662    0.4130    0.0009 C   0  0  0

+    6.2594    1.1331    0.0012 N   0  3  0

+    6.2784    2.3510   -0.0019 O   0  0  0

+    7.3047    0.5078    0.0045 O   0  5  0

+   -3.6869   -2.6222    0.0000 H   0  0  0

+   -1.5223    0.9960    0.0000 H   0  0  0

+   -5.7557   -1.3715    0.0000 H   0  0  0

+   -3.6021    2.2275    0.0000 H   0  0  0

+    0.1175    0.0811    0.0000 H   0  0  0

+    1.2445   -2.6880    0.0000 H   0  0  0

+    3.7371   -2.6870    0.0000 H   0  0  0

+    1.6837    1.0013    0.0000 H   0  0  0

+    5.8422   -1.4995    0.0000 H   0  0  0

+    3.8014    2.1652    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  4  7  1  0

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+ 15 17  1  0

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+  6  9  1  0

+ 18 19  1  0

+  2 23  1  0

+  3 24  1  0

+  5 25  1  0

+  6 26  1  0

+  7 27  1  0

+ 10 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+26266-68-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+   -0.8490    0.0457    0.4643 C   0  0  0

+    0.4550    0.0435   -0.2913 C   0  0  0

+   -1.2920    1.4889    0.7126 C   0  0  0

+   -1.8996   -0.6701   -0.3450 C   0  0  0

+    1.5150   -0.5197    0.2333 C   0  0  0

+   -1.4778    2.2032   -0.6276 C   0  0  0

+   -2.3690   -1.7074    0.0575 O   0  0  0

+    2.8189   -0.5219   -0.5222 C   0  0  0

+    3.8856    0.2049    0.2993 C   0  0  0

+   -0.5667   -0.8727    0.0000 H   0  0  0

+    0.6881    0.9756    0.0000 H   0  0  0

+   -2.2218    1.7309    0.0000 H   0  0  0

+   -1.9565    0.7950    0.0000 H   0  0  0

+   -2.6352   -0.0520    0.0000 H   0  0  0

+    1.2819   -1.4518    0.0000 H   0  0  0

+   -0.5480    2.4451    0.0000 H   0  0  0

+   -1.7197    3.1330    0.0000 H   0  0  0

+   -2.4076    1.9613    0.0000 H   0  0  0

+    2.5118   -1.4323    0.0000 H   0  0  0

+    3.5843   -1.1026    0.0000 H   0  0  0

+    4.4266   -0.5891    0.0000 H   0  0  0

+    4.6796    0.7459    0.0000 H   0  0  0

+    3.3446    0.9989    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

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+  5 15  1  0

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+  6 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+17369-59-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -0.4323    0.6614    0.0800 C   0  0  0

+   -1.2213   -0.5024   -0.0351 C   0  0  0

+    0.9632    0.1958    0.1822 C   0  0  0

+   -1.0408    1.9100    0.0823 C   0  0  0

+   -0.2849   -1.6354    0.0006 C   0  0  0

+   -2.6037   -0.3892   -0.1503 C   0  0  0

+    0.9657   -1.1592    0.1281 O   0  0  0

+    2.0396    0.9748    0.3061 C   0  0  0

+   -2.4145    2.0026   -0.0281 C   0  0  0

+   -0.5912   -2.8095   -0.0730 O   0  0  0

+   -3.1900    0.8603   -0.1510 C   0  0  0

+    3.4106    0.3562    0.4002 C   0  0  0

+    4.2750    0.8531   -0.7603 C   0  0  0

+   -0.4628    2.7690    0.0000 H   0  0  0

+   -3.1942   -1.2397    0.0000 H   0  0  0

+    1.9349    2.0048    0.0000 H   0  0  0

+   -2.8681    2.9333    0.0000 H   0  0  0

+   -4.2221    0.9418    0.0000 H   0  0  0

+    2.7987   -0.4790    0.0000 H   0  0  0

+    4.1011   -0.4152    0.0000 H   0  0  0

+    4.7910   -0.0445    0.0000 H   0  0  0

+    5.1726    1.3691    0.0000 H   0  0  0

+    3.7590    1.7507    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  8 12  1  0

+ 12 13  1  0

+  5  7  1  0

+  9 11  1  0

+  4 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+842-07-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+    1.9418   -0.4418   -0.0547 C   0  0  0

+    0.8202    0.4825   -0.2186 C   0  0  0

+    3.2473    0.0858    0.0952 C   0  0  0

+    1.7492   -1.8278   -0.0375 C   0  0  0

+   -0.4478    0.0167   -0.3657 N   0  0  0

+    1.0817    1.8554   -0.2209 C   0  0  0

+    3.4382    1.4791    0.0830 C   0  0  0

+    4.3294   -0.7966    0.2531 C   0  0  0

+    2.8218   -2.6555    0.1181 C   0  0  0

+   -1.4020    0.5064    0.3510 N   0  0  0

+    2.3854    2.3251   -0.0698 C   0  0  0

+    0.0608    2.7361   -0.3716 O   0  0  0

+    4.1076   -2.1404    0.2597 C   0  0  0

+   -2.6773    0.0379    0.2030 C   0  0  0

+   -3.7137    0.5660    0.9777 C   0  0  0

+   -2.9525   -0.9677   -0.7282 C   0  0  0

+   -4.9983    0.0885    0.8223 C   0  0  0

+   -4.2417   -1.4350   -0.8723 C   0  0  0

+   -5.2621   -0.9108   -0.0977 C   0  0  0

+    0.8035   -2.2140    0.0000 H   0  0  0

+    4.3872    1.8569    0.0000 H   0  0  0

+    5.2848   -0.4353    0.0000 H   0  0  0

+    2.6812   -3.6673    0.0000 H   0  0  0

+    2.5537    3.3326    0.0000 H   0  0  0

+   -0.7127    3.4033    0.0000 H   0  0  0

+    4.9040   -2.7801    0.0000 H   0  0  0

+   -3.6548    1.5858    0.0000 H   0  0  0

+   -2.2017   -1.6603    0.0000 H   0  0  0

+   -5.7550    0.7746    0.0000 H   0  0  0

+   -4.3064   -2.4544    0.0000 H   0  0  0

+   -6.1952   -1.3265    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  8 13  2  0

+ 10 14  1  0

+ 14 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 16 18  2  0

+ 17 19  2  0

+  7 11  1  0

+  9 13  1  0

+ 18 19  1  0

+  4 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+103748-25-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.3481    0.6812   -0.0045 C   0  0  0

+    0.7658   -0.6596   -0.0018 C   0  0  0

+    1.4692    1.4495   -0.0029 N   0  0  0

+   -1.0175    0.9764   -0.0030 C   0  0  0

+    2.1513   -0.6315    0.0014 N   0  0  0

+   -0.1749   -1.6783   -0.0024 C   0  0  0

+    2.5294    0.6805    0.0006 C   0  0  0

+   -1.9388   -0.0481    0.0011 C   0  0  0

+    3.0440   -1.7931    0.0045 C   0  0  0

+   -1.5199   -1.3714   -0.0055 C   0  0  0

+    3.8334    1.1290    0.0031 N   0  0  0

+   -3.6356    0.3188    0.0031 Cl  0  0  0

+   -1.3373    1.9653    0.0000 H   0  0  0

+    0.1327   -2.6711    0.0000 H   0  0  0

+    2.2199   -2.4264    0.0000 H   0  0  0

+    3.6773   -2.6172    0.0000 H   0  0  0

+    3.8681   -1.1598    0.0000 H   0  0  0

+   -2.2240   -2.1359    0.0000 H   0  0  0

+    4.6176    0.4469    0.0000 H   0  0  0

+    4.0321    2.1492    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

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+  5  7  1  0

+  8 10  1  0

+  4 13  1  0

+  6 14  1  0

+  9 15  1  0

+  9 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1892-54-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.9571   -0.3659   -0.0012 C   0  0  0

+   -0.4815   -0.0837   -0.0004 C   0  0  0

+    1.8619    0.7199   -0.0010 C   0  0  0

+    1.4456   -1.6736    0.0037 C   0  0  0

+   -0.9094    1.2638    0.0006 C   0  0  0

+   -1.4254   -1.1108   -0.0010 C   0  0  0

+    1.3704    2.0457    0.0004 C   0  0  0

+    3.2400    0.4613   -0.0018 C   0  0  0

+    2.7938   -1.8925    0.0032 C   0  0  0

+    0.0469    2.3052    0.0003 C   0  0  0

+   -2.2828    1.5496    0.0014 C   0  0  0

+   -2.7725   -0.7990   -0.0007 C   0  0  0

+    3.6868   -0.8275   -0.0027 C   0  0  0

+   -3.1902    0.5339    0.0012 C   0  0  0

+   -3.7211   -1.8228   -0.0018 N   0  0  0

+    0.7815   -2.4830    0.0000 H   0  0  0

+   -1.1159   -2.1110    0.0000 H   0  0  0

+    2.0486    2.8433    0.0000 H   0  0  0

+    3.9235    1.2544    0.0000 H   0  0  0

+    3.1587   -2.8738    0.0000 H   0  0  0

+   -0.2796    3.2999    0.0000 H   0  0  0

+   -2.6104    2.5440    0.0000 H   0  0  0

+    4.7165   -1.0170    0.0000 H   0  0  0

+   -4.2136    0.7549    0.0000 H   0  0  0

+   -4.7420   -1.5905    0.0000 H   0  0  0

+   -3.4118   -2.8230    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

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+ 11 14  2  0

+ 12 15  1  0

+  7 10  1  0

+  9 13  1  0

+ 12 14  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+85-83-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 52                          1 V2000

+    4.5763    0.9243   -0.0194 C   0  0  0

+    3.8026   -0.2488    0.3877 C   0  0  0

+    5.9889    0.8348   -0.0523 C   0  0  0

+    3.9501    2.1225   -0.3796 C   0  0  0

+    2.4465   -0.2046    0.4321 N   0  0  0

+    4.4914   -1.4169    0.7296 C   0  0  0

+    6.6165   -0.3725    0.3043 C   0  0  0

+    6.7381    1.9577   -0.4422 C   0  0  0

+    4.7076    3.1933   -0.7536 C   0  0  0

+    1.7522   -1.1383   -0.1248 N   0  0  0

+    5.8839   -1.4539    0.6808 C   0  0  0

+    3.8005   -2.5200    1.1112 O   0  0  0

+    6.0971    3.1108   -0.7814 C   0  0  0

+    0.3922   -1.0423   -0.1699 C   0  0  0

+   -0.3686   -2.1077   -0.6655 C   0  0  0

+   -0.2431    0.1195    0.2850 C   0  0  0

+   -1.7297   -2.0119   -0.7101 C   0  0  0

+    0.3149   -3.3603   -1.1502 C   0  0  0

+   -1.6039    0.2153    0.2403 C   0  0  0

+   -2.3645   -0.8483   -0.2603 C   0  0  0

+   -3.7247   -0.7524   -0.3053 N   0  0  0

+   -4.3098    0.3200    0.1092 N   0  0  0

+   -5.6718    0.4160    0.0641 C   0  0  0

+   -6.3093    1.5764    0.5124 C   0  0  0

+   -6.4346   -0.6436   -0.4359 C   0  0  0

+   -7.6847    1.6659    0.4638 C   0  0  0

+   -5.4959    2.7264    1.0479 C   0  0  0

+   -7.8088   -0.5394   -0.4782 C   0  0  0

+   -8.4333    0.6107   -0.0272 C   0  0  0

+    2.9369    2.1905    0.0000 H   0  0  0

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+    7.7528    1.9166    0.0000 H   0  0  0

+    4.2678    4.1086    0.0000 H   0  0  0

+    6.3478   -2.3573    0.0000 H   0  0  0

+    3.2615   -3.3806    0.0000 H   0  0  0

+    6.6377    3.9705    0.0000 H   0  0  0

+    0.3052    0.9743    0.0000 H   0  0  0

+   -2.2784   -2.8664    0.0000 H   0  0  0

+   -0.5765   -3.8467    0.0000 H   0  0  0

+    0.8013   -4.2517    0.0000 H   0  0  0

+    1.2063   -2.8739    0.0000 H   0  0  0

+   -2.0363    1.1341    0.0000 H   0  0  0

+   -6.0061   -1.5643    0.0000 H   0  0  0

+   -8.1213    2.5828    0.0000 H   0  0  0

+   -4.6668    2.1400    0.0000 H   0  0  0

+   -4.9095    3.5555    0.0000 H   0  0  0

+   -6.3250    3.3128    0.0000 H   0  0  0

+   -8.3607   -1.3919    0.0000 H   0  0  0

+   -9.4470    0.6714    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  8 13  2  0

+ 10 14  1  0

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+ 16 19  2  0

+ 17 20  2  0

+ 20 21  1  0

+ 21 22  2  0

+ 22 23  1  0

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+ 25 28  2  0

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+ 28 29  1  0

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+ 25 43  1  0

+ 26 44  1  0

+ 27 45  1  0

+ 27 46  1  0

+ 27 47  1  0

+ 28 48  1  0

+ 29 49  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-86-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.4372   -0.0735    0.0000 C   0  0  0

+   -1.0333   -0.0088    0.0000 C   0  0  0

+    0.9151   -0.8165    1.2492 C   0  0  0

+    0.9151   -0.8165   -1.2492 C   0  0  0

+    0.9723    1.2515    0.0000 O   0  0  0

+   -2.1682    0.0411    0.0000 N   0  0  0

+    0.1985   -1.2774    0.0000 H   0  0  0

+    1.3760   -1.5331    0.0000 H   0  0  0

+    1.6317   -0.3556    0.0000 H   0  0  0

+    0.1985   -1.2774    0.0000 H   0  0  0

+    1.3760   -1.5331    0.0000 H   0  0  0

+    1.6317   -0.3556    0.0000 H   0  0  0

+    1.2913    2.0415    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  3  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+94-74-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -0.2048   -0.3229    0.0036 C   0  0  0

+    0.7224   -1.3545    0.0020 C   0  0  0

+    0.2272    0.9955    0.0033 C   0  0  0

+   -1.5347   -0.6033   -0.0001 O   0  0  0

+    2.0739   -1.0675    0.0000 C   0  0  0

+    0.2559   -2.7875    0.0019 C   0  0  0

+    1.5791    1.2784    0.0013 C   0  0  0

+   -2.2211    0.6501    0.0028 C   0  0  0

+    2.5026    0.2478   -0.0003 C   0  0  0

+   -3.7085    0.4082   -0.0011 C   0  0  0

+    4.2013    0.6059   -0.0022 Cl  0  0  0

+   -4.5575    1.4479    0.0007 O   0  0  0

+   -4.1369   -0.7215   -0.0058 O   0  0  0

+   -0.4651    1.7687    0.0000 H   0  0  0

+    2.7679   -1.8392    0.0000 H   0  0  0

+   -0.7310   -2.4662    0.0000 H   0  0  0

+   -0.0654   -3.7744    0.0000 H   0  0  0

+    1.2428   -3.1088    0.0000 H   0  0  0

+    1.9026    2.2646    0.0000 H   0  0  0

+   -1.2603    1.0425    0.0000 H   0  0  0

+   -2.5024    1.6491    0.0000 H   0  0  0

+   -5.2139    2.2518    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  8 10  1  0

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+ 10 13  2  0

+  7  9  1  0

+  3 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+86247-86-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 44                          1 V2000

+   -2.2747    0.0603   -0.0905 C   0  0  0

+   -3.3069    0.9708    0.0030 C   0  0  0

+   -0.9534    0.5262   -0.0788 C   0  0  0

+   -2.4538   -1.2770   -0.2108 O   0  0  0

+   -3.0335    2.3281    0.0914 C   0  0  0

+   -4.7533    0.5369    0.0273 C   0  0  0

+   -0.6877    1.8788    0.0142 C   0  0  0

+    0.0753   -0.3597   -0.1599 O   0  0  0

+   -3.6938   -1.6683    0.3591 C   0  0  0

+   -1.7307    2.7830    0.0974 C   0  0  0

+   -4.8309   -0.9414   -0.3711 C   0  0  0

+    1.2823    0.4046   -0.1246 C   0  0  0

+   -6.0865   -1.4817    0.0453 O   0  0  0

+    2.4849   -0.5371   -0.2126 C   0  0  0

+    3.7772    0.2812   -0.1749 C   0  0  0

+    2.4624   -1.4431    0.8923 O   0  0  0

+    4.9319   -0.6230   -0.2594 N   0  0  0

+    6.1331    0.2215   -0.2183 C   0  0  0

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+    7.2570   -0.4515   -1.0088 C   0  0  0

+   -3.8138    3.0080    0.0000 H   0  0  0

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+    0.2910    2.2154    0.0000 H   0  0  0

+   -4.4369   -2.3887    0.0000 H   0  0  0

+   -3.1637   -2.5572    0.0000 H   0  0  0

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+   -4.9149   -1.9729    0.0000 H   0  0  0

+    2.0089    1.1416    0.0000 H   0  0  0

+    0.6327    1.2103    0.0000 H   0  0  0

+   -7.0372   -1.8908    0.0000 H   0  0  0

+    1.5489   -0.9787    0.0000 H   0  0  0

+    4.5038    1.0182    0.0000 H   0  0  0

+    3.1277    1.0869    0.0000 H   0  0  0

+    2.4367   -2.4777    0.0000 H   0  0  0

+    4.9052   -1.6576    0.0000 H   0  0  0

+    5.6288    1.1253    0.0000 H   0  0  0

+    6.9820   -0.5406    0.0000 H   0  0  0

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+    6.7253   -1.3394    0.0000 H   0  0  0

+    8.1449   -0.9832    0.0000 H   0  0  0

+    7.7887    0.4364    0.0000 H   0  0  0

+  1  2  2  0

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+ 19 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+ 20 41  1  0

+ 20 42  1  0

+ 20 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+75586-70-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -2.3976    0.6215   -0.1411 C   0  0  0

+   -3.1405   -0.4252    0.4616 C   0  0  0

+   -1.1126    0.4024   -0.5678 N   0  3  0

+   -2.9821    1.8731   -0.2901 C   0  0  0

+   -2.5594   -1.6877    0.6212 C   0  0  0

+   -4.4619   -0.1853    0.8958 C   0  0  0

+   -0.5266   -0.8283   -0.4191 C   0  0  0

+   -0.3588    1.4942   -1.1890 C   0  0  0

+   -4.2788    2.0852    0.1495 C   0  0  0

+   -1.2415   -1.8927    0.1772 C   0  0  0

+   -5.0139    1.0444    0.7345 C   0  0  0

+    0.7800   -1.0447   -0.8554 C   0  0  0

+   -4.8590    3.3355   -0.0008 N   0  0  0

+   -0.6247   -3.1496    0.3219 C   0  0  0

+    1.3575   -2.2839   -0.7015 C   0  0  0

+    0.6531   -3.3303   -0.1135 C   0  0  0

+   10.7603    1.1346    0.3426 Cl  0  0  0

+   -2.3799    2.6685    0.0000 H   0  0  0

+   -3.1607   -2.4838    0.0000 H   0  0  0

+   -5.0769   -0.9709    0.0000 H   0  0  0

+    0.4622    0.9274    0.0000 H   0  0  0

+    0.2080    2.3152    0.0000 H   0  0  0

+   -1.1798    2.0610    0.0000 H   0  0  0

+   -6.0069    1.1405    0.0000 H   0  0  0

+    1.3833   -0.2501    0.0000 H   0  0  0

+   -4.2852    4.1517    0.0000 H   0  0  0

+   -5.8527    3.4243    0.0000 H   0  0  0

+   -1.2105   -3.9572    0.0000 H   0  0  0

+    2.3521   -2.3618    0.0000 H   0  0  0

+    1.0589   -4.2417    0.0000 H   0  0  0

+   11.7580    1.1346    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 12 15  2  0

+ 14 16  2  0

+  7 10  1  0

+  9 11  1  0

+ 15 16  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  8 21  1  0

+  8 22  1  0

+  8 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+645-45-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    1.5341   -0.3944    0.0058 C   0  0  0

+    0.1242   -0.9264    0.0134 C   0  0  0

+    2.1807   -0.1331    1.1991 C   0  0  0

+    2.1830   -0.1729   -1.1948 C   0  0  0

+   -0.8622    0.2430   -0.0035 C   0  0  0

+    3.4742    0.3550    1.1922 C   0  0  0

+    3.4761    0.3151   -1.2018 C   0  0  0

+   -2.2722   -0.2891    0.0041 C   0  0  0

+    4.1207    0.5818   -0.0082 C   0  0  0

+   -2.4679   -1.4807    0.0213 O   0  0  0

+   -3.6151    0.8109   -0.0117 Cl  0  0  0

+   -0.7386   -1.5009    0.0000 H   0  0  0

+    0.5975   -1.8487    0.0000 H   0  0  0

+    1.8035    0.8324    0.0000 H   0  0  0

+    2.5335   -1.1484    0.0000 H   0  0  0

+    0.0006    0.8175    0.0000 H   0  0  0

+   -1.3355    1.1652    0.0000 H   0  0  0

+    3.1196    1.3291    0.0000 H   0  0  0

+    3.8573   -0.6489    0.0000 H   0  0  0

+    5.0891    0.9517    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  2  0

+  8 11  1  0

+  7  9  1  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5134-49-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    3.1935    0.5998    0.0018 C   0  0  0

+    2.2981   -0.4755    0.0002 C   0  0  0

+    4.5845    0.3239    0.0012 C   0  0  0

+    3.0718    1.9378   -0.0013 N   0  0  0

+    0.9481   -0.2633    0.0003 N   0  0  0

+    2.8040   -1.7332   -0.0019 N   0  0  0

+    5.1976    1.5057    0.0030 N   0  0  0

+    5.0005   -0.9567   -0.0013 N   0  0  0

+    4.2788    2.4619    0.0026 C   0  0  0

+    0.0274   -1.4028   -0.0014 C   0  0  0

+    4.1462   -1.9389   -0.0024 C   0  0  0

+   -1.3935   -0.9006   -0.0009 C   0  0  0

+   -2.0448   -0.6687   -1.1977 C   0  0  0

+   -2.0473   -0.6773    1.1966 C   0  0  0

+   -3.3484   -0.2079   -1.1973 C   0  0  0

+   -3.3504   -0.2167    1.1970 C   0  0  0

+   -4.0001    0.0208   -0.0001 C   0  0  0

+   -5.3957    0.5140    0.0004 N   0  3  0

+   -5.9700    0.7156    1.0554 O   0  0  0

+   -5.9697    0.7184   -1.0543 O   0  5  0

+    0.5855    0.6780    0.0000 H   0  0  0

+    2.1774   -2.5237    0.0000 H   0  0  0

+    4.4771    3.4510    0.0000 H   0  0  0

+   -0.4141   -2.3098    0.0000 H   0  0  0

+    0.8787   -1.9440    0.0000 H   0  0  0

+    4.4935   -2.8860    0.0000 H   0  0  0

+   -1.7075    0.2820    0.0000 H   0  0  0

+   -2.3784   -1.6302    0.0000 H   0  0  0

+   -3.0133    0.7436    0.0000 H   0  0  0

+   -3.6917   -1.1660    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  1  0

+ 10 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+ 13 15  1  0

+ 14 16  2  0

+ 15 17  2  0

+ 17 18  1  0

+ 18 19  2  0

+ 18 20  1  0

+  7  9  1  0

+  8 11  2  0

+ 16 17  1  0

+  5 21  1  0

+  6 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+93285-74-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 47                          1 V2000

+    0.1387    0.1387    0.0033 C   0  0  0

+   -1.2419   -0.0148   -0.0011 C   0  0  0

+    0.4852    1.5527    0.0075 C   0  0  0

+    1.0726   -0.8992   -0.0015 C   0  0  0

+   -1.8046    1.3291    0.0006 C   0  0  0

+   -1.7213   -1.3469   -0.0065 C   0  0  0

+   -0.7990    2.2511    0.0049 C   0  0  0

+    1.8237    1.8812    0.0119 C   0  0  0

+    2.4888   -0.5089    0.0038 C   0  0  0

+    0.6010   -2.2019   -0.0114 C   0  0  0

+   -3.2712    1.6922   -0.0012 C   0  0  0

+   -0.7913   -2.4231   -0.0070 C   0  0  0

+   -3.0955   -1.6203   -0.0118 C   0  0  0

+   -1.0215    3.7433    0.0053 C   0  0  0

+    2.8165    0.8707    0.0119 C   0  0  0

+    3.5027   -1.4642    0.0007 C   0  0  0

+   -3.4151    3.1580    0.4210 C   0  0  0

+   -1.2840   -3.7445   -0.0135 C   0  0  0

+   -3.5309   -2.9108   -0.0188 C   0  0  0

+   -2.4684    4.0235   -0.4151 C   0  0  0

+    4.1736    1.2415    0.0151 C   0  0  0

+    4.8206   -1.0643    0.0056 C   0  0  0

+   -2.6244   -3.9697   -0.0189 C   0  0  0

+    5.1457    0.2868    0.0152 C   0  0  0

+    2.1120    2.8962    0.0000 H   0  0  0

+    1.2730   -3.0153    0.0000 H   0  0  0

+   -4.3262    1.7087    0.0000 H   0  0  0

+   -3.4071    0.6459    0.0000 H   0  0  0

+   -3.7919   -0.8277    0.0000 H   0  0  0

+    0.0330    3.7801    0.0000 H   0  0  0

+   -0.9391    4.7952    0.0000 H   0  0  0

+    3.2616   -2.4914    0.0000 H   0  0  0

+   -3.9452    4.0703    0.0000 H   0  0  0

+   -4.4193    2.8340    0.0000 H   0  0  0

+   -0.6122   -4.5581    0.0000 H   0  0  0

+   -4.5668   -3.1114    0.0000 H   0  0  0

+   -2.0534    4.9936    0.0000 H   0  0  0

+   -3.3289    4.6342    0.0000 H   0  0  0

+    4.4396    2.2626    0.0000 H   0  0  0

+    5.5882   -1.7883    0.0000 H   0  0  0

+   -2.9844   -4.9615    0.0000 H   0  0  0

+    6.1600    0.5775    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  6 12  2  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+ 13 19  2  0

+ 14 20  1  0

+ 15 21  1  0

+ 16 22  2  0

+ 18 23  2  0

+ 21 24  2  0

+  5  7  2  0

+  9 15  2  0

+ 10 12  1  0

+ 17 20  1  0

+ 19 23  1  0

+ 22 24  1  0

+  8 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 20 37  1  0

+ 20 38  1  0

+ 21 39  1  0

+ 22 40  1  0

+ 23 41  1  0

+ 24 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-24-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    1.1651    0.1020   -0.0012 C   0  0  0

+    0.0000    0.7747    0.0002 O   0  0  0

+    2.4702    0.8555   -0.0007 C   0  0  0

+    1.1651   -1.1061    0.0022 O   0  0  0

+   -1.1651    0.1020   -0.0002 C   0  0  0

+   -2.4702    0.8555    0.0013 C   0  0  0

+   -1.1651   -1.1061   -0.0018 O   0  0  0

+    2.9747   -0.0183    0.0000 H   0  0  0

+    3.3440    1.3600    0.0000 H   0  0  0

+    1.9657    1.7293    0.0000 H   0  0  0

+   -1.9657    1.7293    0.0000 H   0  0  0

+   -3.3440    1.3600    0.0000 H   0  0  0

+   -2.9747   -0.0183    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  5  6  1  0

+  5  7  2  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  6 11  1  0

+  6 12  1  0

+  6 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+630-17-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+    1.6360    0.0000    0.0000 C   0  0  0

+    0.4692   -0.8003   -0.5822 C   0  0  0

+    1.5584   -0.0234    1.5279 C   0  0  0

+    2.9580   -0.6228   -0.4531 C   0  0  0

+    1.5584    1.4465   -0.4925 C   0  0  0

+   -1.2295    0.0000    0.0000 Br  0  0  0

+   -0.1592   -1.6866    0.0000 H   0  0  0

+    1.2314   -1.5745    0.0000 H   0  0  0

+    1.2447    1.0168    0.0000 H   0  0  0

+    0.5182   -0.3371    0.0000 H   0  0  0

+    1.8721   -1.0636    0.0000 H   0  0  0

+    2.4950   -1.6056    0.0000 H   0  0  0

+    3.9408   -1.0858    0.0000 H   0  0  0

+    3.4210    0.3600    0.0000 H   0  0  0

+    2.6433    1.5047    0.0000 H   0  0  0

+    1.5002    2.5314    0.0000 H   0  0  0

+    0.4735    1.3883    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  5 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2702-72-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+   -1.3103   -0.2057    0.0507 C   0  0  0

+   -2.2341    0.7714   -0.2937 C   0  0  0

+   -0.0495    0.1612    0.4972 C   0  0  0

+   -1.6429   -1.5205   -0.0442 O   0  0  0

+   -1.8954    2.1079   -0.1909 C   0  0  0

+   -3.8133    0.3158   -0.8524 Cl  0  0  0

+    0.2848    1.4978    0.5984 C   0  0  0

+   -0.4987   -2.2672    0.3743 C   0  0  0

+   -0.6370    2.4710    0.2548 C   0  0  0

+   -0.8030   -3.7408    0.2922 C   0  0  0

+   -0.2137    4.1497    0.3825 Cl  0  0  0

+   -1.9020   -4.1181   -0.0906 O   0  0  0

+    0.0490   -4.5600    0.6085 O   0  0  0

+   12.3740   -0.2036   -0.4320 Na  0  3  0

+    0.6833   -0.5442    0.0000 H   0  0  0

+   -2.6263    2.8153    0.0000 H   0  0  0

+    1.2687    1.7559    0.0000 H   0  0  0

+    0.4641   -2.5954    0.0000 H   0  0  0

+   -0.0532   -1.3528    0.0000 H   0  0  0

+    0.7822   -5.2650    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  8 10  1  0

+  9 11  1  0

+ 10 12  2  0

+ 10 13  1  0

+  7  9  1  0

+  3 15  1  0

+  5 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+ 13 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1229-55-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 37                          1 V2000

+    2.4265   -0.4185    0.0091 C   0  0  0

+    1.2495    0.3474   -0.3992 C   0  0  0

+    3.6626    0.2552    0.1616 C   0  0  0

+    2.3530   -1.7942    0.2556 C   0  0  0

+    0.0443   -0.2617   -0.5564 N   0  0  0

+    1.3910    1.7191   -0.6236 C   0  0  0

+    3.7332    1.6387   -0.0805 C   0  0  0

+    4.7975   -0.4747    0.5537 C   0  0  0

+    3.4740   -2.4719    0.6344 C   0  0  0

+   -1.0098    0.2436   -0.0110 N   0  0  0

+    2.6300    2.3364   -0.4599 C   0  0  0

+    0.3160    2.4547   -1.0036 O   0  0  0

+    4.6923   -1.8136    0.7802 C   0  0  0

+   -2.2197   -0.3679   -0.1688 C   0  0  0

+   -3.3688    0.1781    0.4224 C   0  0  0

+   -2.3224   -1.5389   -0.9254 C   0  0  0

+   -4.5918   -0.4509    0.2552 C   0  0  0

+   -3.2826    1.3176    1.1557 O   0  0  0

+   -3.5476   -2.1509   -1.0810 C   0  0  0

+   -4.6784   -1.6109   -0.4909 C   0  0  0

+   -4.6026    1.6131    1.6164 C   0  0  0

+    1.4579   -2.2680    0.0000 H   0  0  0

+    4.6325    2.1045    0.0000 H   0  0  0

+    5.7048   -0.0247    0.0000 H   0  0  0

+    3.4495   -3.4844    0.0000 H   0  0  0

+    2.6815    3.3479    0.0000 H   0  0  0

+   -0.5198    3.0266    0.0000 H   0  0  0

+    5.5412   -2.3660    0.0000 H   0  0  0

+   -1.4851   -2.1087    0.0000 H   0  0  0

+   -5.4361    0.1085    0.0000 H   0  0  0

+   -3.5386   -3.1636    0.0000 H   0  0  0

+   -5.5546   -2.1189    0.0000 H   0  0  0

+   -4.3814    2.6014    0.0000 H   0  0  0

+   -5.5909    1.8343    0.0000 H   0  0  0

+   -4.8238    0.6248    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  8 13  2  0

+ 10 14  1  0

+ 14 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 15 18  1  0

+ 16 19  2  0

+ 17 20  2  0

+ 18 21  1  0

+  7 11  1  0

+  9 13  1  0

+ 19 20  1  0

+  4 22  1  0

+  7 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 21 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+60719-84-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+    0.0425   -0.1668   -0.0436 C   0  0  0

+   -1.4362   -0.0565   -0.0183 C   0  0  0

+    0.8425    0.9621    0.2427 C   0  0  0

+    0.6348   -1.3599   -0.3377 C   0  0  0

+   -2.1999   -0.8373    0.8549 C   0  0  0

+   -2.1043    0.8350   -0.8628 C   0  0  0

+    2.2018    0.8376    0.2142 C   0  0  0

+    1.9871   -1.4739   -0.3636 N   0  0  0

+   -3.5724   -0.7032    0.8458 C   0  0  0

+   -3.4808    0.9058   -0.8069 C   0  0  0

+    2.7755   -0.4151   -0.1004 C   0  0  0

+    3.0192    1.9401    0.4934 N   0  0  0

+   -4.1646    0.1469    0.0283 N   0  0  0

+    3.9893   -0.5382   -0.1294 O   0  0  0

+    0.4168    1.8866    0.0000 H   0  0  0

+    0.0626   -2.2016    0.0000 H   0  0  0

+   -1.8513   -1.7936    0.0000 H   0  0  0

+   -1.6257    1.7333    0.0000 H   0  0  0

+    2.4052   -2.4019    0.0000 H   0  0  0

+   -4.0868   -1.5815    0.0000 H   0  0  0

+   -3.8706    1.8460    0.0000 H   0  0  0

+    4.0304    1.8239    0.0000 H   0  0  0

+    2.6142    2.8739    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  7 12  1  0

+  9 13  1  0

+ 11 14  2  0

+  8 11  1  0

+ 10 13  2  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+89-58-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.3022    0.0996    0.0076 C   0  0  0

+   -0.0222   -1.2504   -0.0891 C   0  0  0

+    0.7303    1.0161    0.0821 C   0  0  0

+   -1.7073    0.5646    0.0253 N   0  3  0

+    1.2903   -1.6843   -0.1114 C   0  0  0

+   -1.1476   -2.2494   -0.1697 C   0  0  0

+    2.0424    0.5823    0.0599 C   0  0  0

+   -2.1479    1.2074   -0.9108 O   0  0  0

+   -2.4230    0.3045    0.9760 O   0  5  0

+    2.3224   -0.7681   -0.0374 C   0  0  0

+    3.1677    1.5813    0.1416 C   0  0  0

+    0.5212    2.0302    0.0000 H   0  0  0

+    1.4994   -2.6984    0.0000 H   0  0  0

+   -1.8350   -1.4750    0.0000 H   0  0  0

+   -1.9220   -2.9368    0.0000 H   0  0  0

+   -0.4602   -3.0238    0.0000 H   0  0  0

+    3.3052   -1.0940    0.0000 H   0  0  0

+    3.8551    0.8070    0.0000 H   0  0  0

+    3.9420    2.2687    0.0000 H   0  0  0

+    2.4803    2.3556    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  7 11  1  0

+  7 10  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+25637-99-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 36                          1 V2000

+   -2.2162    0.6753    0.3595 C   0  0  0

+   -2.2162   -0.6752   -0.3595 C   0  0  0

+   -1.5696    1.7314   -0.5391 C   0  0  0

+   -4.0666    1.2027    0.7634 Br  0  0  0

+   -1.5696   -1.7313    0.5391 C   0  0  0

+   -4.0666   -1.2025   -0.7634 Br  0  0  0

+   -0.4495    2.4371    0.2279 C   0  0  0

+   -0.4496   -2.4371   -0.2279 C   0  0  0

+    0.8438    2.3762   -0.5873 C   0  0  0

+    0.8437   -2.3762    0.5873 C   0  0  0

+    1.9638    1.7921    0.2761 C   0  0  0

+    0.5706    1.2359   -2.1654 Br  0  0  0

+    1.9637   -1.7922   -0.2761 C   0  0  0

+    0.5705   -1.2359    2.1654 Br  0  0  0

+    2.6105    0.6144   -0.4557 C   0  0  0

+    3.3184    3.1759    0.6161 Br  0  0  0

+    2.6104   -0.6145    0.4557 C   0  0  0

+    3.3182   -3.1760   -0.6161 Br  0  0  0

+   -1.2710    0.4089    0.0000 H   0  0  0

+   -1.2710   -0.4088    0.0000 H   0  0  0

+   -1.7567    2.6954    0.0000 H   0  0  0

+   -2.5359    1.9061    0.0000 H   0  0  0

+   -2.5359   -1.9060    0.0000 H   0  0  0

+   -1.7567   -2.6953    0.0000 H   0  0  0

+   -0.0966    3.3535    0.0000 H   0  0  0

+   -1.2080    3.0607    0.0000 H   0  0  0

+   -1.2082   -3.0606    0.0000 H   0  0  0

+   -0.0968   -3.3535    0.0000 H   0  0  0

+    1.0999    3.3242    0.0000 H   0  0  0

+    1.0998   -3.3242    0.0000 H   0  0  0

+    1.2769    1.0903    0.0000 H   0  0  0

+    1.2769   -1.0904    0.0000 H   0  0  0

+    3.5308    0.2719    0.0000 H   0  0  0

+    3.2524    1.3575    0.0000 H   0  0  0

+    3.2523   -1.3577    0.0000 H   0  0  0

+    3.5307   -0.2721    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  1  0

+ 11 15  1  0

+ 11 16  1  0

+ 13 17  1  0

+ 13 18  1  0

+ 15 17  1  0

+  1 19  1  0

+  2 20  1  0

+  3 21  1  0

+  3 22  1  0

+  5 23  1  0

+  5 24  1  0

+  7 25  1  0

+  7 26  1  0

+  8 27  1  0

+  8 28  1  0

+  9 29  1  0

+ 10 30  1  0

+ 11 31  1  0

+ 13 32  1  0

+ 15 33  1  0

+ 15 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+128-37-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 40                          1 V2000

+    1.2007   -0.1566   -0.0028 C   0  0  0

+    0.0002    0.5383   -0.0007 C   0  0  0

+    2.5070    0.5949   -0.0006 C   0  0  0

+    1.1979   -1.5382   -0.0013 C   0  0  0

+   -1.2008   -0.1565   -0.0028 C   0  0  0

+    0.0003    1.8973    0.0039 O   0  0  0

+    3.6684   -0.4011   -0.0061 C   0  0  0

+    2.5883    1.4801   -1.2459 C   0  0  0

+    2.5905    1.4687    1.2526 C   0  0  0

+   -0.0001   -2.2281    0.0024 C   0  0  0

+   -2.5070    0.5952    0.0000 C   0  0  0

+   -1.1983   -1.5377   -0.0071 C   0  0  0

+   -0.0002   -3.7351    0.0041 C   0  0  0

+   -3.6685   -0.4006   -0.0033 C   0  0  0

+   -2.5891    1.4703    1.2523 C   0  0  0

+   -2.5894    1.4791   -1.2461 C   0  0  0

+    2.0952   -2.0581    0.0000 H   0  0  0

+    0.0004    2.9343    0.0000 H   0  0  0

+    2.9933   -1.1883    0.0000 H   0  0  0

+    4.4556   -1.0762    0.0000 H   0  0  0

+    4.3435    0.3861    0.0000 H   0  0  0

+    3.6209    1.3853    0.0000 H   0  0  0

+    2.6831    2.5127    0.0000 H   0  0  0

+    1.5557    1.5749    0.0000 H   0  0  0

+    3.6228    1.3701    0.0000 H   0  0  0

+    2.6891    2.5010    0.0000 H   0  0  0

+    1.5582    1.5673    0.0000 H   0  0  0

+   -2.0957   -2.0574    0.0000 H   0  0  0

+   -1.0372   -3.7350    0.0000 H   0  0  0

+   -0.0003   -4.7721    0.0000 H   0  0  0

+    1.0368   -3.7352    0.0000 H   0  0  0

+   -4.3435    0.3867    0.0000 H   0  0  0

+   -4.4558   -1.0756    0.0000 H   0  0  0

+   -2.9935   -1.1879    0.0000 H   0  0  0

+   -1.5566    1.5672    0.0000 H   0  0  0

+   -2.6860    2.5028    0.0000 H   0  0  0

+   -3.6216    1.3734    0.0000 H   0  0  0

+   -1.5569    1.5754    0.0000 H   0  0  0

+   -2.6857    2.5116    0.0000 H   0  0  0

+   -3.6219    1.3828    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+ 10 13  1  0

+ 11 14  1  0

+ 11 15  1  0

+ 11 16  1  0

+ 10 12  1  0

+  4 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  8 24  1  0

+  9 25  1  0

+  9 26  1  0

+  9 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 13 31  1  0

+ 14 32  1  0

+ 14 33  1  0

+ 14 34  1  0

+ 15 35  1  0

+ 15 36  1  0

+ 15 37  1  0

+ 16 38  1  0

+ 16 39  1  0

+ 16 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91-13-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.0563   -0.3492   -0.9858 C   0  0  0

+   -2.5612   -0.9166    0.1449 Br  0  0  0

+   -0.5050    0.9553   -0.4707 C   0  0  0

+    0.5051    0.9543    0.4727 C   0  0  0

+   -1.0057    2.1532   -0.9460 C   0  0  0

+    1.0552   -0.3514    0.9862 C   0  0  0

+    1.0112    2.1511    0.9450 C   0  0  0

+   -0.5001    3.3496   -0.4736 C   0  0  0

+    2.5595   -0.9189   -0.1452 Br  0  0  0

+    0.5067    3.3486    0.4740 C   0  0  0

+   -0.9521   -1.3182    0.0000 H   0  0  0

+   -0.0922   -0.4913    0.0000 H   0  0  0

+   -1.9803    2.1551    0.0000 H   0  0  0

+    0.0909   -0.4928    0.0000 H   0  0  0

+    0.9506   -1.3203    0.0000 H   0  0  0

+    1.9858    2.1504    0.0000 H   0  0  0

+   -1.0382    4.1621    0.0000 H   0  0  0

+    1.0461    4.1603    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  4  1  0

+  8  5  2  0

+  9  6  1  0

+ 10  7  2  0

+  8 10  1  0

+  1 11  1  0

+  1 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+107-44-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.8534   -0.0887    0.0435 P   0  0  0

+   -0.5475   -0.1960    0.8297 O   0  0  0

+    2.2273   -0.3638    1.2097 C   0  0  0

+    0.8998   -1.1129   -1.0239 O   0  0  0

+    0.9955    1.4302   -0.6359 F   0  0  0

+   -1.5796    0.0276   -0.1331 C   0  0  0

+   -2.4873   -1.2021   -0.2025 C   0  0  0

+   -2.4051    1.2483    0.2785 C   0  0  0

+    2.0204   -1.3970    0.0000 H   0  0  0

+    3.2605   -0.5707    0.0000 H   0  0  0

+    2.4342    0.6694    0.0000 H   0  0  0

+   -0.9892    0.9004    0.0000 H   0  0  0

+   -3.3351   -0.5763    0.0000 H   0  0  0

+   -3.1131   -2.0499    0.0000 H   0  0  0

+   -1.6395   -1.8279    0.0000 H   0  0  0

+   -1.5322    1.8386    0.0000 H   0  0  0

+   -2.9954    2.1212    0.0000 H   0  0  0

+   -3.2780    0.6580    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  1  0

+  2  6  1  0

+  6  7  1  0

+  6  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6217-22-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 29                          1 V2000

+    0.6536   -0.5089   -0.0024 C   0  0  0

+   -0.6536   -0.5089   -0.0017 C   0  0  0

+    1.4372    0.7393   -0.0015 C   0  0  0

+    1.3902   -1.7908    0.0021 C   0  0  0

+   -1.4372    0.7394    0.0002 C   0  0  0

+   -1.3904   -1.7907   -0.0021 C   0  0  0

+    0.7400    2.0396   -0.0003 C   0  0  0

+    2.7489    0.6867   -0.0013 C   0  0  0

+    0.7379   -2.9286    0.0066 C   0  0  0

+    2.8632   -1.7475    0.0018 C   0  0  0

+   -0.7398    2.0396    0.0005 C   0  0  0

+   -2.7488    0.6869    0.0010 C   0  0  0

+   -0.7381   -2.9285   -0.0034 C   0  0  0

+   -2.8633   -1.7472   -0.0006 C   0  0  0

+    1.3593    3.0744    0.0003 O   0  0  0

+    3.4793   -0.5862   -0.0020 C   0  0  0

+   -1.3591    3.0745    0.0019 O   0  0  0

+   -3.4794   -0.5859    0.0002 C   0  0  0

+    3.3195    1.6279    0.0000 H   0  0  0

+    1.2897   -3.8810    0.0000 H   0  0  0

+    3.4443   -2.6823    0.0000 H   0  0  0

+   -3.3193    1.6282    0.0000 H   0  0  0

+   -1.2899   -3.8809    0.0000 H   0  0  0

+   -3.4445   -2.6819    0.0000 H   0  0  0

+    4.5798   -0.5679    0.0000 H   0  0  0

+   -4.5799   -0.5676    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  2  0

+  6 14  1  0

+  7 15  2  0

+  8 16  1  0

+ 11 17  2  0

+ 12 18  1  0

+  7 11  1  0

+  9 13  1  0

+ 10 16  2  0

+ 14 18  2  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+ 18 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+159092-85-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.4059    1.4070   -0.0118 C   0  0  0

+    0.0182   -0.0066    0.0021 C   0  0  0

+    1.7807    1.7336   -0.0248 C   0  0  0

+   -0.5477    2.4267   -0.0181 C   0  0  0

+    1.0343   -0.9890    0.0019 C   0  0  0

+   -1.3217   -0.3972    0.0158 C   0  0  0

+    2.7496    0.7032   -0.0247 C   0  0  0

+    2.1626    3.0826   -0.0381 C   0  0  0

+   -0.1435    3.7313   -0.0315 C   0  0  0

+   -1.9903    2.0955   -0.0109 N   0  3  0

+    2.3933   -0.5970   -0.0110 C   0  0  0

+    0.6749   -2.3438    0.0151 C   0  0  0

+   -1.6395   -1.7257    0.0290 C   0  0  0

+    1.2078    4.0566   -0.0383 C   0  0  0

+   -2.5862    1.9461   -1.0626 O   0  0  0

+   -2.5816    1.9722    1.0469 O   0  5  0

+    3.4470   -1.6366   -0.0111 N   0  3  0

+   -0.6435   -2.6946    0.0279 C   0  0  0

+   -3.0611   -2.1379    0.0435 N   0  3  0

+    4.3810   -1.5571    0.7666 O   0  0  0

+    3.3799   -2.5716   -0.7888 O   0  5  0

+   -3.3523   -3.3205    0.0553 O   0  0  0

+   -3.9398   -1.2944    0.0437 O   0  5  0

+   -2.0766    0.3217    0.0000 H   0  0  0

+    3.7613    0.9546    0.0000 H   0  0  0

+    3.1727    3.3403    0.0000 H   0  0  0

+   -0.8566    4.4917    0.0000 H   0  0  0

+    1.4123   -3.0806    0.0000 H   0  0  0

+    1.4954    5.0586    0.0000 H   0  0  0

+   -0.9072   -3.7031    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  8 14  2  0

+ 10 15  2  0

+ 10 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+ 13 19  1  0

+ 17 20  2  0

+ 17 21  1  0

+ 19 22  2  0

+ 19 23  1  0

+  7 11  2  0

+  9 14  1  0

+ 13 18  2  0

+  6 24  1  0

+  7 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 12 28  1  0

+ 14 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+85431-61-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 43                          1 V2000

+    1.0776    0.4773    0.7469 C   0  0  0

+    0.0612   -0.6778    0.6911 C   0  0  0

+    2.5674    0.1631    0.8976 C   0  0  0

+    0.1656    0.1998    1.8128 O   0  0  0

+    0.7146    1.7635    0.0418 C   0  0  0

+   -1.2569   -0.4089   -0.0470 C   0  0  0

+    3.0714   -0.5363   -0.3664 C   0  0  0

+    3.3040    0.8511   -0.1154 O   0  0  0

+   -0.5777    1.9089   -0.6134 C   0  0  0

+    1.5062    2.6828    0.0217 O   0  0  0

+   -1.5049    0.9603   -0.6330 C   0  0  0

+   -2.3985   -0.6863    0.9323 C   0  0  0

+   -1.3609   -1.4233   -1.1876 C   0  0  0

+    4.3360   -1.3329   -0.0387 C   0  0  0

+   -2.8450    1.2263   -1.2852 C   0  0  0

+   -3.7371   -0.5755    0.2001 C   0  0  0

+   -2.2464   -2.0963    1.5066 C   0  0  0

+    4.8067   -1.9862   -1.2192 O   0  0  0

+   -3.9479    0.8593   -0.2859 C   0  0  0

+   -3.7424   -1.4634   -0.9196 O   0  0  0

+    0.3779   -1.6209    0.0000 H   0  0  0

+    2.0246   -0.6706    0.0000 H   0  0  0

+    2.3902   -1.2613    0.0000 H   0  0  0

+   -0.9117    2.8460    0.0000 H   0  0  0

+   -2.4759    0.3055    0.0000 H   0  0  0

+   -2.3506   -1.3218    0.0000 H   0  0  0

+   -1.4624   -2.4130    0.0000 H   0  0  0

+   -0.3712   -1.5248    0.0000 H   0  0  0

+    5.3049   -1.1072    0.0000 H   0  0  0

+    4.5010   -0.3518    0.0000 H   0  0  0

+   -2.3274    2.0759    0.0000 H   0  0  0

+   -3.4647    2.0046    0.0000 H   0  0  0

+   -4.7295   -0.6450    0.0000 H   0  0  0

+   -3.2355   -2.2030    0.0000 H   0  0  0

+   -2.1397   -3.0854    0.0000 H   0  0  0

+   -1.2573   -1.9896    0.0000 H   0  0  0

+    5.3883   -2.7934    0.0000 H   0  0  0

+   -4.2063    1.8200    0.0000 H   0  0  0

+   -4.9221    0.6574    0.0000 H   0  0  0

+   -3.7483   -2.4582    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

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+  5  9  1  0

+  5 10  2  0

+  6 11  1  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+ 11 15  1  0

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+ 14 18  1  0

+ 15 19  1  0

+ 16 20  1  0

+  2  4  1  0

+  7  8  1  0

+  9 11  2  0

+ 16 19  1  0

+  2 21  1  0

+  3 22  1  0

+  7 23  1  0

+  9 24  1  0

+ 12 25  1  0

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+ 14 30  1  0

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+ 15 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+ 19 38  1  0

+ 19 39  1  0

+ 20 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4164-28-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.7895    0.0000   -0.0016 N   0  0  0

+   -0.6115    0.0000   -0.0003 N   0  3  0

+    1.5221    1.2687   -0.0007 C   0  0  0

+    1.5220   -1.2687    0.0022 C   0  0  0

+   -1.2204    1.0548    0.0016 O   0  0  0

+   -1.2205   -1.0548   -0.0010 O   0  5  0

+    2.4320    0.7433    0.0000 H   0  0  0

+    2.0475    2.1786    0.0000 H   0  0  0

+    0.6122    1.7941    0.0000 H   0  0  0

+    0.6120   -1.7941    0.0000 H   0  0  0

+    2.0474   -2.1787    0.0000 H   0  0  0

+    2.4320   -0.7433    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+25103-58-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 38                          1 V2000

+    1.5570    0.5546    0.9355 C   0  0  0

+    0.0438    0.6112    0.7165 C   0  0  0

+    2.1738   -0.4628   -0.0264 C   0  0  0

+   -0.5019   -0.8092    0.5568 C   0  0  0

+   -0.6211    1.2806    1.9209 C   0  0  0

+   -0.3149    1.5688   -0.7818 S   0  0  0

+    1.4826   -0.3619   -1.3876 C   0  0  0

+    3.6667   -0.1705   -0.1895 C   0  0  0

+    1.9889   -1.8736    0.5361 C   0  0  0

+   -1.8902   -0.7531   -0.0837 C   0  0  0

+   -2.6557    0.4536    0.4629 C   0  0  0

+   -1.7468   -0.6213   -1.6013 C   0  0  0

+   -2.6565   -2.0355    0.2467 C   0  0  0

+    2.5474    0.9171    0.0000 H   0  0  0

+    1.3924    1.5963    0.0000 H   0  0  0

+   -0.6587   -1.8521    0.0000 H   0  0  0

+    0.5178   -1.0783    0.0000 H   0  0  0

+    0.1271    2.0238    0.0000 H   0  0  0

+   -1.3643    2.0288    0.0000 H   0  0  0

+   -1.3693    0.5374    0.0000 H   0  0  0

+   -0.6848    2.5564    0.0000 H   0  0  0

+    1.6349    0.6817    0.0000 H   0  0  0

+    0.4390   -0.2096    0.0000 H   0  0  0

+    1.3303   -1.4055    0.0000 H   0  0  0

+    3.8693   -1.2055    0.0000 H   0  0  0

+    4.7017    0.0321    0.0000 H   0  0  0

+    3.4641    0.8645    0.0000 H   0  0  0

+    0.9432   -1.7366    0.0000 H   0  0  0

+    1.8519   -2.9193    0.0000 H   0  0  0

+    3.0346   -2.0106    0.0000 H   0  0  0

+   -1.7652    1.0185    0.0000 H   0  0  0

+   -3.2206    1.3441    0.0000 H   0  0  0

+   -3.5462   -0.1113    0.0000 H   0  0  0

+   -1.0331   -1.3978    0.0000 H   0  0  0

+   -0.9703    0.0924    0.0000 H   0  0  0

+   -2.4605    0.1552    0.0000 H   0  0  0

+   -3.5618   -1.4945    0.0000 H   0  0  0

+   -3.1975   -2.9408    0.0000 H   0  0  0

+   -1.7512   -2.5765    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

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+ 11 31  1  0

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+ 12 34  1  0

+ 12 35  1  0

+ 12 36  1  0

+ 13 37  1  0

+ 13 38  1  0

+ 13 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100-27-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -1.4150    0.0001    0.0546 C   0  0  0

+   -0.7309   -1.1972    0.1554 C   0  0  0

+   -0.7311    1.1971    0.1531 C   0  0  0

+   -2.8788   -0.0001   -0.1651 N   0  3  0

+    0.6367   -1.1970    0.3548 C   0  0  0

+    0.6370    1.1973    0.3526 C   0  0  0

+   -3.4814    1.0546   -0.2540 O   0  0  0

+   -3.4807   -1.0550   -0.2570 O   0  5  0

+    1.3208    0.0004    0.4534 C   0  0  0

+    2.8121    0.0006    0.6703 C   0  0  0

+    3.5244   -0.0005   -0.6838 C   0  0  0

+    4.9385   -0.0003   -0.4781 O   0  0  0

+   -1.2498   -2.0915    0.0000 H   0  0  0

+   -1.2501    2.0913    0.0000 H   0  0  0

+    1.1557   -2.0912    0.0000 H   0  0  0

+    1.1559    2.0915    0.0000 H   0  0  0

+    3.3299    0.8955    0.0000 H   0  0  0

+    2.2955    0.8962    0.0000 H   0  0  0

+    3.0066   -0.8954    0.0000 H   0  0  0

+    4.0410   -0.8961    0.0000 H   0  0  0

+    5.9724   -0.0002    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  6 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24085-06-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 32                          1 V2000

+   -0.0656   -0.0971   -0.2922 C   0  0  0

+    0.0043   -1.4673   -0.5170 C   0  0  0

+    1.0844    0.6257   -0.0691 C   0  0  0

+   -1.4021    0.5990   -0.2989 C   0  0  0

+    1.2350   -2.1148   -0.5173 C   0  0  0

+   -1.1326   -2.1754   -0.7364 O   0  0  0

+    2.3258   -0.0212   -0.0689 C   0  0  0

+   -1.2115    2.0154   -0.0422 O   0  0  0

+    2.3906   -1.4015   -0.2953 C   0  0  0

+   -1.7980   -2.7149    0.2981 C   0  0  0

+    3.5565    0.7454    0.1681 C   0  0  0

+   -2.2708    2.8387   -0.0017 C   0  0  0

+   -2.9966   -3.5933    0.0474 C   0  0  0

+   -1.4355   -2.4960    1.4297 O   0  0  0

+    4.8915    0.0464    0.1679 C   0  0  0

+    3.4980    1.9409    0.3641 O   0  0  0

+   -2.0729    4.3087    0.2648 C   0  0  0

+   -3.3831    2.4012   -0.1789 O   0  0  0

+    1.0427    1.6575    0.0000 H   0  0  0

+   -2.4029    0.8537    0.0000 H   0  0  0

+   -1.7704   -0.3658    0.0000 H   0  0  0

+    1.2705   -3.1469    0.0000 H   0  0  0

+    3.3040   -1.8833    0.0000 H   0  0  0

+   -3.6070   -2.7604    0.0000 H   0  0  0

+   -3.8295   -4.2037    0.0000 H   0  0  0

+   -2.3862   -4.4262    0.0000 H   0  0  0

+    4.4125   -0.8685    0.0000 H   0  0  0

+    5.8064   -0.4326    0.0000 H   0  0  0

+    5.3705    0.9613    0.0000 H   0  0  0

+   -1.0495    4.1709    0.0000 H   0  0  0

+   -1.9351    5.3321    0.0000 H   0  0  0

+   -3.0963    4.4465    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96918-24-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 33                          1 V2000

+   -0.1257   -0.1976   -0.0016 C   0  0  0

+   -1.5105    0.0482   -0.0010 C   0  0  0

+    0.7706    0.8927   -0.0004 C   0  0  0

+    0.3584   -1.5285    0.0026 C   0  0  0

+   -1.9903    1.3772    0.0002 C   0  0  0

+   -2.4165   -1.0368   -0.0022 C   0  0  0

+    2.1552    0.6304   -0.0009 C   0  0  0

+    0.2666    2.2101    0.0017 C   0  0  0

+    1.7354   -1.7577    0.0021 C   0  0  0

+   -0.5555   -2.6119    0.0068 C   0  0  0

+   -1.0669    2.4482    0.0013 C   0  0  0

+   -3.3717    1.5982    0.0007 C   0  0  0

+   -1.8908   -2.3991   -0.0040 C   0  0  0

+   -3.7872   -0.7762   -0.0012 C   0  0  0

+    2.6261   -0.6937   -0.0025 C   0  0  0

+    3.3503    1.4752    0.0008 C   0  0  0

+   -4.2448    0.5290    0.0000 C   0  0  0

+    3.9759   -0.6356   -0.0019 O   0  0  0

+    4.4007    0.6389    0.0000 C   0  0  0

+    0.9384    3.0223    0.0000 H   0  0  0

+    2.1012   -2.7462    0.0000 H   0  0  0

+   -0.1881   -3.5998    0.0000 H   0  0  0

+   -1.4197    3.4414    0.0000 H   0  0  0

+   -3.7466    2.5833    0.0000 H   0  0  0

+   -2.5538   -3.2185    0.0000 H   0  0  0

+   -4.4748   -1.5750    0.0000 H   0  0  0

+    3.3804    2.5288    0.0000 H   0  0  0

+   -5.2829    0.7112    0.0000 H   0  0  0

+    5.4112    0.9386    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  7  1  0

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+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+131-17-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 32                          1 V2000

+    0.6964   -1.0552   -0.3272 C   0  0  0

+   -0.6696   -0.9107   -0.0192 C   0  0  0

+    1.5101    0.1297   -0.6733 C   0  0  0

+    1.2778   -2.3200   -0.2981 C   0  0  0

+   -1.2995    0.4267   -0.0409 C   0  0  0

+   -1.4240   -2.0351    0.3056 C   0  0  0

+    2.6138    0.4210    0.0418 O   0  0  0

+    1.1834    0.8403   -1.6025 O   0  0  0

+    0.5143   -3.4241    0.0316 C   0  0  0

+   -2.6297    0.5476    0.1343 O   0  0  0

+   -0.6177    1.4163   -0.2166 O   0  0  0

+   -0.8308   -3.2834    0.3241 C   0  0  0

+    3.4130    1.5847   -0.2982 C   0  0  0

+   -3.2483    1.8611    0.1130 C   0  0  0

+    4.5822    1.6846    0.6473 C   0  0  0

+   -4.7328    1.7207    0.3310 C   0  0  0

+    4.7393    0.7904    1.5916 C   0  0  0

+   -5.2605    0.5338    0.5014 C   0  0  0

+    2.2889   -2.4083    0.0000 H   0  0  0

+   -2.4362   -1.9604    0.0000 H   0  0  0

+    0.9381   -4.3463    0.0000 H   0  0  0

+   -1.4170   -4.1120    0.0000 H   0  0  0

+    3.5584    2.5892    0.0000 H   0  0  0

+    2.4678    1.9543    0.0000 H   0  0  0

+   -2.2865    2.1850    0.0000 H   0  0  0

+   -3.4595    2.8538    0.0000 H   0  0  0

+    5.2011    2.4890    0.0000 H   0  0  0

+   -5.3253    2.5447    0.0000 H   0  0  0

+    3.9614    0.1385    0.0000 H   0  0  0

+    5.6928    0.4427    0.0000 H   0  0  0

+   -6.2698    0.4272    0.0000 H   0  0  0

+   -4.6635   -0.2870    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1116-54-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    0.1124   -0.1324    0.0628 N   0  0  0

+    1.1189   -0.9482    0.7467 C   0  0  0

+   -0.7793   -0.7452   -0.9249 C   0  0  0

+    0.0078    1.1243    0.3341 N   0  0  0

+    2.4198   -0.9340   -0.0585 C   0  0  0

+   -2.0403   -1.2567   -0.2254 C   0  0  0

+   -0.8290    1.8026   -0.2345 O   0  0  0

+    2.8937    0.4092   -0.1742 O   0  0  0

+   -2.7098   -0.1647    0.4081 O   0  0  0

+    0.3197   -1.4912    0.0000 H   0  0  0

+    1.4080   -1.8701    0.0000 H   0  0  0

+   -0.8430   -1.7093    0.0000 H   0  0  0

+    0.0604   -1.2231    0.0000 H   0  0  0

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+   -2.8905   -1.7158    0.0000 H   0  0  0

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+   -3.2148    0.6590    0.0000 H   0  0  0

+  1  2  1  0

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+  4  7  2  0

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+  2 10  1  0

+  2 11  1  0

+  3 12  1  0

+  3 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  8 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+20846-00-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.8852    0.0000   -0.0017 C   0  0  0

+   -0.5941    0.0000   -0.0004 N   0  3  0

+    1.6387    1.3051   -0.0010 C   0  0  0

+    1.6387   -1.3051    0.0024 C   0  0  0

+   -1.3021    1.2263    0.0016 O   0  5  0

+   -1.3021   -1.2263   -0.0011 O   0  5  0

+    2.5995    0.7504    0.0000 H   0  0  0

+    2.1934    2.2659    0.0000 H   0  0  0

+    0.6779    1.8598    0.0000 H   0  0  0

+    0.6779   -1.8598    0.0000 H   0  0  0

+    2.1934   -2.2659    0.0000 H   0  0  0

+    2.5995   -0.7504    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24225-71-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 53 58                          1 V2000

+   -3.8504   -0.6462    0.2998 C   0  0  0

+   -5.1651   -1.3187    0.1565 C   0  0  0

+   -3.9295    0.6424   -0.2225 C   0  0  0

+   -2.6428   -1.0970    0.8386 C   0  0  0

+   -6.0658   -0.4511   -0.4551 C   0  0  0

+   -5.5869   -2.5989    0.5211 C   0  0  0

+   -2.8280    1.4693   -0.2047 C   0  0  0

+   -5.3366    0.8410   -0.7308 C   0  0  0

+   -1.5430   -0.2676    0.8562 C   0  0  0

+   -7.3623   -0.8530   -0.6979 C   0  0  0

+   -6.8855   -2.9924    0.2741 C   0  0  0

+   -1.6296    1.0187    0.3366 C   0  0  0

+   -7.7735   -2.1229   -0.3337 C   0  0  0

+   -0.5110    1.8575    0.3550 N   0  0  0

+    0.5586    1.5799    1.2163 N   0  0  0

+   -0.4618    2.9330   -0.4557 C   0  0  0

+    1.7107    0.9661    0.7227 C   0  0  0

+   -0.7298    4.3081    0.0996 C   0  0  0

+   -0.2018    2.7942   -1.6322 O   0  0  0

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+    3.9297    0.1322    1.0769 C   0  0  0

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+    7.8837   -1.9450   -0.5000 C   0  0  0

+   -2.5036   -2.0538    0.0000 H   0  0  0

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+    5.3340   -2.2250    0.0000 H   0  0  0

+    7.8865   -0.6073    0.0000 H   0  0  0

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+    8.7780   -2.3123    0.0000 H   0  0  0

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+  5  8  1  0

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+ 25 48  1  0

+ 25 49  1  0

+ 28 50  1  0

+ 29 51  1  0

+ 30 52  1  0

+ 31 53  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+20589-85-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    0.3374    0.6847    0.0695 C   0  0  0

+   -0.2637   -0.6910   -0.0609 C   0  0  0

+    1.6412    0.8289    0.1244 C   0  0  0

+   -0.6938    2.0795    0.1400 Cl  0  0  0

+   -1.2179   -1.0728    1.4205 Cl  0  0  0

+   -1.3462   -0.7397   -1.5020 Cl  0  0  0

+    2.6769   -0.5456   -0.1036 Cl  0  0  0

+    0.4704   -1.4485    0.0000 H   0  0  0

+    2.0592    1.7974    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  2  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+491-70-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -1.7445    0.7169   -0.0036 C   0  0  0

+   -2.2616   -0.5899   -0.0023 C   0  0  0

+   -0.4083    0.9092   -0.0027 O   0  0  0

+   -2.6163    1.7947    0.0001 C   0  0  0

+   -1.3166   -1.7195   -0.0005 C   0  0  0

+   -3.6463   -0.8002   -0.0024 C   0  0  0

+    0.4630   -0.1122   -0.0005 C   0  0  0

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+    0.0648   -1.4128   -0.0001 C   0  0  0

+   -1.7096   -2.8749    0.0010 O   0  0  0

+   -4.5001    0.2873   -0.0036 C   0  0  0

+   -4.1462   -2.0619   -0.0017 O   0  0  0

+    1.9073    0.1875    0.0000 C   0  0  0

+   -4.8329    2.6401    0.0085 O   0  0  0

+    2.8389   -0.8544    0.0023 C   0  0  0

+    2.3474    1.5139   -0.0076 C   0  0  0

+    4.1905   -0.5682    0.0028 C   0  0  0

+    3.6972    1.7920   -0.0071 C   0  0  0

+    4.6224    0.7571    0.0010 C   0  0  0

+    5.0997   -1.5796    0.0054 O   0  0  0

+    5.9518    1.0366    0.0019 O   0  0  0

+   -2.2429    2.7650    0.0000 H   0  0  0

+    0.7705   -2.1763    0.0000 H   0  0  0

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+   -4.5292   -3.0285    0.0000 H   0  0  0

+   -5.4817    3.4525    0.0000 H   0  0  0

+    2.5155   -1.8425    0.0000 H   0  0  0

+    1.6566    2.2908    0.0000 H   0  0  0

+    4.0233    2.7792    0.0000 H   0  0  0

+    5.7948   -2.3528    0.0000 H   0  0  0

+    6.9692    1.2505    0.0000 H   0  0  0

+  1  2  2  0

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+  7  9  2  0

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+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 18 29  1  0

+ 20 30  1  0

+ 21 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+30461-65-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 37                          1 V2000

+   -0.2165   -0.1256   -0.1014 C   0  0  0

+   -1.5868   -0.0967    0.1384 C   0  0  0

+    0.4737    1.0973   -0.1260 C   0  0  0

+    0.3703   -1.3070   -0.3239 O   0  0  0

+   -2.5985   -1.2172    0.2647 C   0  0  1

+   -2.2678    1.0984    0.3060 C   0  0  0

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+   -3.1415   -1.5460   -1.1133 C   0  0  0

+   -3.5961    0.8847    0.5090 O   0  0  0

+   -1.5699    2.3081    0.2458 C   0  0  0

+    2.5374   -0.2711   -0.0819 C   0  0  0

+    2.5957    2.0462   -0.5978 O   0  0  0

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+    2.2454   -2.6405    0.1531 C   0  0  0

+   -4.9094   -1.0065    0.1375 O   0  0  0

+   -4.4465   -1.3895   -1.0733 C   0  0  0

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+    4.4367   -1.6744    0.3670 C   0  0  0

+    4.7231    0.6730    0.1130 O   0  0  0

+   -1.9438   -2.0097    0.0000 H   0  0  0

+   -4.6382    0.1362    0.0000 H   0  0  0

+   -2.9246   -2.5508    0.0000 H   0  0  0

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+ 16 28  1  0

+ 17 29  1  0

+ 19 30  1  0

+ 21 31  1  0

+ 22 32  1  0

+ 23 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+892-21-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+    0.1343    0.2996    0.0165 C   0  0  0

+    0.6636   -1.0637   -0.0381 C   0  0  0

+    1.0499    1.2149    0.0524 C   0  0  0

+   -1.3057    0.5599    0.0221 C   0  0  0

+    2.1259   -0.9053   -0.0341 C   0  0  0

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+    3.1362   -1.7373   -0.0700 C   0  0  0

+   -1.6471   -1.8167   -0.0654 C   0  0  0

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+   -0.6983    2.8814    0.1184 C   0  0  0

+   -3.5387   -0.4670   -0.0265 N   0  3  0

+    4.5173   -1.2224   -0.0493 C   0  0  0

+    4.7334    0.0748    0.0036 C   0  0  0

+   -4.2240   -1.1349    0.7270 O   0  0  0

+   -4.0640    0.3346   -0.7782 O   0  5  0

+    0.1638   -3.0473    0.0000 H   0  0  0

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+   -1.0181    3.8884    0.0000 H   0  0  0

+    5.3325   -1.8945    0.0000 H   0  0  0

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+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68498-25-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.9969    0.2468   -0.1897 C   0  0  0

+   -1.8812   -0.7087    0.3181 C   0  0  0

+    0.2637   -0.2345    0.0615 N   0  0  0

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+   -1.1400   -1.7069    0.8440 N   0  0  0

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+   -3.6976    0.7173   -0.4321 N   0  0  0

+   -4.4006   -1.1071    0.5359 N   0  0  0

+    2.5377   -0.5825   -0.5305 O   0  0  0

+    2.0467    1.2182    0.9285 C   0  0  0

+   -5.0674    0.7309   -0.4351 C   0  0  0

+   -5.4785   -0.4044    0.1671 C   0  0  0

+    3.7989    0.0939   -0.3361 C   0  0  1

+    3.5758    0.9986    0.8960 C   0  0  1

+    4.8866   -0.9355   -0.0226 C   0  0  0

+    4.2326    2.2512    0.6923 O   0  0  0

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+    0.8751    1.1399    0.0000 H   0  0  0

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+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99-65-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    1.1972    0.2303   -0.0034 C   0  0  0

+   -0.0002   -0.4609   -0.0032 C   0  0  0

+    1.1972    1.6125   -0.0012 C   0  0  0

+    2.4790   -0.5098    0.0002 N   0  3  0

+   -1.1971    0.2302   -0.0007 C   0  0  0

+   -0.0001    2.3038    0.0013 C   0  0  0

+    3.5339    0.0992    0.0000 O   0  0  0

+    2.4790   -1.7278    0.0033 O   0  5  0

+   -1.1971    1.6128    0.0015 C   0  0  0

+   -2.4790   -0.5098    0.0001 N   0  3  0

+   -3.5338    0.0992    0.0022 O   0  0  0

+   -2.4791   -1.7278   -0.0015 O   0  5  0

+   -0.0003   -1.4975    0.0000 H   0  0  0

+    2.0949    2.1308    0.0000 H   0  0  0

+   -0.0001    3.3404    0.0000 H   0  0  0

+   -2.0948    2.1311    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  5 10  1  0

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+ 10 12  1  0

+  6  9  2  0

+  2 13  1  0

+  3 14  1  0

+  6 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+136112-71-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+    1.4689   -0.0122   -0.0016 N   0  0  0

+    0.9795   -1.2951    0.0311 C   0  0  0

+    2.8405   -0.0987   -0.0059 C   0  0  0

+    0.7107    1.1655   -0.0312 C   0  0  0

+   -0.4533   -1.6603    0.0460 C   0  0  0

+    1.9761   -2.1465    0.0467 N   0  0  0

+    3.1468   -1.4709    0.0252 C   0  0  0

+    3.8332    0.7842   -0.0319 N   0  0  0

+    0.6512    1.9830    1.0899 C   0  0  0

+    0.0221    1.5207   -1.1831 C   0  0  0

+   -0.9487   -2.5914   -0.8676 C   0  0  0

+   -1.3150   -1.0794    0.9778 C   0  0  0

+    4.5025   -1.8476    0.0282 C   0  0  0

+    5.0876    0.3846   -0.0287 C   0  0  0

+   -0.0966    3.1435    1.0575 C   0  0  0

+   -0.7242    2.6828   -1.2093 C   0  0  0

+   -2.2867   -2.9281   -0.8481 C   0  0  0

+   -2.6505   -1.4247    0.9868 C   0  0  0

+    5.4252   -0.8919    0.0016 N   0  0  0

+    4.8664   -3.1823    0.0586 N   0  0  0

+   -0.7858    3.4920   -0.0899 C   0  0  0

+   -3.1364   -2.3448    0.0746 C   0  0  0

+   -1.5868    4.7363   -0.1211 N   0  3  0

+   -4.5707   -2.7104    0.0895 N   0  3  0

+   -2.1942    5.0444   -1.1309 O   0  0  0

+   -1.6384    5.4522    0.8629 O   0  5  0

+   -5.3212   -2.1984    0.9008 O   0  0  0

+   -5.0004   -3.5231   -0.7094 O   0  5  0

+    1.5962    2.2988    0.0000 H   0  0  0

+   -0.6483    0.7837    0.0000 H   0  0  0

+   -0.3346   -3.3759    0.0000 H   0  0  0

+   -1.1464   -0.0974    0.0000 H   0  0  0

+    5.8094    1.0713    0.0000 H   0  0  0

+    0.5702    3.8838    0.0000 H   0  0  0

+   -1.6689    2.3662    0.0000 H   0  0  0

+   -2.4627   -3.9088    0.0000 H   0  0  0

+   -3.2684   -0.6431    0.0000 H   0  0  0

+    4.1650   -3.8899    0.0000 H   0  0  0

+    5.8299   -3.4360    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  6  7  1  0

+ 14 19  1  0

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+ 15 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64810-99-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+    1.3349   -0.7084    0.1005 C   0  0  0

+   -0.0177   -1.0612    0.2545 C   0  0  0

+    1.7276    0.6345    0.2420 C   0  0  0

+    2.3255   -1.7429   -0.2003 C   0  0  0

+   -0.9675   -0.0571    0.5502 C   0  0  0

+   -0.4196   -2.4086    0.1147 C   0  0  0

+    3.1413    0.9671    0.0756 C   0  0  0

+    0.7633    1.6158    0.5374 C   0  0  0

+    3.6576   -1.3952   -0.3524 C   0  0  0

+    1.8777   -3.1295   -0.3338 C   0  0  0

+   -2.3161   -0.4212    0.7019 C   0  0  0

+   -0.5440    1.2824    0.6855 C   0  0  0

+    0.5703   -3.4381   -0.1900 C   0  0  0

+   -1.7699   -2.7316    0.2728 C   0  0  0

+    4.0724   -0.0598   -0.2211 C   0  0  0

+    3.5873    2.2880    0.2052 C   0  0  0

+   -2.6940   -1.7466    0.5612 C   0  0  0

+   -3.2475    0.5245    0.9865 O   0  0  0

+    5.4316    0.2770   -0.3790 C   0  0  0

+    4.9100    2.5764    0.0456 C   0  0  0

+   -3.7856    1.0268   -0.3456 S   0  0  0

+    5.8289    1.5713   -0.2459 C   0  0  0

+   -4.9237    0.1026   -0.7542 O   0  0  0

+   -4.3889    2.2834   -0.0692 O   0  0  0

+   -2.7481    0.8027   -1.2904 O   0  0  0

+    1.0433    2.6188    0.0000 H   0  0  0

+    4.3768   -2.1482    0.0000 H   0  0  0

+    2.5838   -3.8949    0.0000 H   0  0  0

+   -1.2592    2.0392    0.0000 H   0  0  0

+    0.2759   -4.4369    0.0000 H   0  0  0

+   -2.0689   -3.7290    0.0000 H   0  0  0

+    2.8930    3.0640    0.0000 H   0  0  0

+   -3.7060   -1.9920    0.0000 H   0  0  0

+    6.1474   -0.4792    0.0000 H   0  0  0

+    5.2254    3.5688    0.0000 H   0  0  0

+    6.8448    1.8000    0.0000 H   0  0  0

+   -5.7320   -0.5538    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 32  1  0

+ 17 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+23256-30-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -4.2986    0.5717    0.2670 S   0  0  0

+   -3.5755   -1.0417    0.6789 C   0  0  0

+   -2.7822    1.5593    0.1225 C   0  0  0

+   -4.9178    0.4876   -1.0092 O   0  0  0

+   -5.0489    1.0386    1.3799 O   0  0  0

+   -2.5968   -1.4512   -0.4248 C   0  0  0

+   -1.8705    0.9300   -0.9342 C   0  0  0

+   -1.5425   -0.4423   -0.5434 N   0  0  0

+   -1.9717   -2.8034   -0.0762 C   0  0  0

+   -0.3170   -0.7643   -0.3016 N   0  0  0

+    0.6536    0.1581   -0.4091 C   0  0  0

+    1.9621   -0.1858   -0.1509 C   0  0  0

+    3.0398    0.6306   -0.2176 O   0  0  0

+    2.4590   -1.5137    0.2579 C   0  0  0

+    4.1393   -0.0576    0.1007 C   0  0  0

+    3.8093   -1.3801    0.3975 C   0  0  0

+    5.5088    0.5027    0.1372 N   0  3  0

+    6.4499   -0.2085    0.4407 O   0  0  0

+    5.7249    1.8656   -0.1806 O   0  5  0

+   -4.5805   -1.1924    0.0000 H   0  0  0

+   -3.7009   -2.0501    0.0000 H   0  0  0

+   -2.1016    2.3139    0.0000 H   0  0  0

+   -3.4423    2.3319    0.0000 H   0  0  0

+   -3.3020   -2.1828    0.0000 H   0  0  0

+   -0.8553    0.8843    0.0000 H   0  0  0

+   -1.5464    1.8931    0.0000 H   0  0  0

+   -2.8941   -3.2298    0.0000 H   0  0  0

+   -1.5453   -3.7258    0.0000 H   0  0  0

+   -1.0493   -2.3770    0.0000 H   0  0  0

+    0.4007    1.1423    0.0000 H   0  0  0

+    1.9218   -2.3763    0.0000 H   0  0  0

+    4.4736   -2.1491    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

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+  9 27  1  0

+  9 28  1  0

+  9 29  1  0

+ 11 30  1  0

+ 14 31  1  0

+ 16 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+476-57-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+   -1.4139    0.7596   -0.0023 C   0  0  0

+   -1.4720   -0.6485   -0.0014 C   0  0  0

+   -0.1090    1.4451   -0.0021 C   0  0  0

+   -2.5982    1.4992    0.0023 C   0  0  0

+   -0.2283   -1.4378   -0.0002 C   0  0  0

+   -2.7136   -1.2891   -0.0011 C   0  0  0

+    1.1348    0.6582   -0.0009 C   0  0  0

+   -0.0601    2.6607   -0.0026 O   0  0  0

+   -3.8274    0.8423    0.0079 C   0  0  0

+   -2.5525    2.8548    0.0019 O   0  0  0

+    1.0797   -0.7492    0.0001 C   0  0  0

+   -0.2775   -2.6526    0.0003 O   0  0  0

+   -3.8844   -0.5334   -0.0018 C   0  0  0

+   -2.7792   -2.6437   -0.0006 O   0  0  0

+    2.3776    1.3034   -0.0002 C   0  0  0

+    2.2575   -1.4855    0.0008 C   0  0  0

+   -5.2224   -1.2268   -0.0020 C   0  0  0

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+    3.4870   -0.8321    0.0005 C   0  0  0

+    4.6352   -1.5556    0.0012 O   0  0  0

+    5.7140   -0.6184    0.0007 C   0  0  0

+   -4.7126    1.3981    0.0000 H   0  0  0

+   -2.5173    3.8994    0.0000 H   0  0  0

+   -2.8298   -3.6877    0.0000 H   0  0  0

+    2.2208   -2.5301    0.0000 H   0  0  0

+   -5.7033   -0.2988    0.0000 H   0  0  0

+   -6.1504   -1.7077    0.0000 H   0  0  0

+   -4.7415   -2.1548    0.0000 H   0  0  0

+    4.4732    1.0340    0.0000 H   0  0  0

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+    6.3995   -1.4074    0.0000 H   0  0  0

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+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 22 32  1  0

+ 22 33  1  0

+ 22 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+185-72-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.7844    0.0000   -0.1894 C   0  0  0

+   -2.2654    0.0000   -0.5536 C   0  0  0

+   -1.8072    0.0000    0.8010 O   0  0  0

+    0.0154   -1.2884   -0.4072 C   0  0  0

+    0.0154    1.2884   -0.4072 C   0  0  0

+    1.3510   -1.1543    0.3347 C   0  0  0

+    1.3510    1.1544    0.3346 C   0  0  0

+    2.0451    0.0000   -0.1344 O   0  0  0

+   -2.7705    0.8748    0.0000 H   0  0  0

+   -2.7705   -0.8748    0.0000 H   0  0  0

+   -0.9136   -1.6852    0.0000 H   0  0  0

+    0.2672   -2.2667    0.0000 H   0  0  0

+    0.2671    2.2667    0.0000 H   0  0  0

+   -0.9136    1.6852    0.0000 H   0  0  0

+    1.2363   -2.1580    0.0000 H   0  0  0

+    2.3075   -1.4793    0.0000 H   0  0  0

+    2.3075    1.4794    0.0000 H   0  0  0

+    1.2363    2.1581    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  4  6  1  0

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+  4 11  1  0

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+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+69795-73-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 35                          1 V2000

+    0.1304   -0.5732    0.0609 C   0  0  0

+   -1.0575    0.1553    0.1486 C   0  0  0

+    1.3440    0.1279    0.0000 C   0  0  0

+    0.0912   -1.9851    0.0410 C   0  0  0

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+    3.7478    0.1118   -0.1463 C   0  0  0

+   -4.1850    0.5632   -0.8414 O   0  0  0

+    3.7271    1.4941   -0.1152 C   0  0  0

+   -1.2236   -3.6441    0.0000 H   0  0  0

+    1.3148   -3.7338    0.0000 H   0  0  0

+    0.0810    3.2843    0.0000 H   0  0  0

+   -2.1703    2.9384    0.0000 H   0  0  0

+   -3.4818    2.4102    0.0000 H   0  0  0

+   -3.7043   -0.3482    0.0000 H   0  0  0

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+    3.3897   -2.5617    0.0000 H   0  0  0

+    4.6626   -0.3990    0.0000 H   0  0  0

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+    4.6368    2.0141    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+680-31-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+    0.0132   -0.0262    0.1301 P   0  0  0

+   -1.2803   -0.9031   -0.4947 N   0  0  0

+    1.4595   -0.7256   -0.3716 N   0  0  0

+   -0.0646    1.5608   -0.4247 N   0  0  0

+   -0.0525   -0.0357    1.6086 O   0  0  0

+   -0.7727   -2.2486   -0.7945 C   0  0  0

+   -2.2544   -1.0525    0.5947 C   0  0  0

+    2.1322    0.2623   -1.2256 C   0  0  0

+    2.2915   -0.8821    0.8289 C   0  0  0

+   -1.3407    1.6958   -1.1398 C   0  0  0

+   -0.1538    2.4196    0.7637 C   0  0  0

+   -1.6423   -2.5767    0.0000 H   0  0  0

+   -0.4446   -3.1182    0.0000 H   0  0  0

+    0.0969   -1.9205    0.0000 H   0  0  0

+   -2.3953   -0.1338    0.0000 H   0  0  0

+   -3.1731   -1.1934    0.0000 H   0  0  0

+   -2.1135   -1.9712    0.0000 H   0  0  0

+    2.9004   -0.2608    0.0000 H   0  0  0

+    2.6553    1.0305    0.0000 H   0  0  0

+    1.3640    0.7854    0.0000 H   0  0  0

+    2.1197   -1.7955    0.0000 H   0  0  0

+    3.2049   -1.0539    0.0000 H   0  0  0

+    2.4633    0.0313    0.0000 H   0  0  0

+   -1.2429    2.6200    0.0000 H   0  0  0

+   -2.2649    1.7936    0.0000 H   0  0  0

+   -1.4385    0.7716    0.0000 H   0  0  0

+    0.7706    2.5156    0.0000 H   0  0  0

+   -0.2498    3.3440    0.0000 H   0  0  0

+   -1.0782    2.3236    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5417-50-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -2.2686    0.9327   -0.0908 N   0  0  0

+   -3.3271    0.1053    0.0164 C   0  0  0

+   -0.9694    0.4140   -0.0621 C   0  0  0

+   -4.7187    0.6727    0.1282 C   0  0  0

+   -3.1596   -1.0959    0.0228 O   0  0  0

+    0.1181    1.2655   -0.0366 C   0  0  0

+   -0.7644   -0.9709   -0.0534 C   0  0  0

+    1.4036    0.6951   -0.0084 C   0  0  0

+    0.4389   -1.4870   -0.0268 N   0  0  0

+    1.5311   -0.7163   -0.0073 C   0  0  0

+    2.5570    1.4967    0.0181 C   0  0  0

+    2.8166   -1.2853    0.0209 C   0  0  0

+    3.7845    0.9088    0.0445 C   0  0  0

+    3.9124   -0.4789    0.0465 C   0  0  0

+   -2.4163    1.9674    0.0000 H   0  0  0

+   -4.3241    1.6405    0.0000 H   0  0  0

+   -5.6865    1.0673    0.0000 H   0  0  0

+   -5.1133   -0.2951    0.0000 H   0  0  0

+   -0.0105    2.3027    0.0000 H   0  0  0

+   -1.5925   -1.6087    0.0000 H   0  0  0

+    2.4731    2.5385    0.0000 H   0  0  0

+    2.9301   -2.3243    0.0000 H   0  0  0

+    4.6424    1.5059    0.0000 H   0  0  0

+    4.8658   -0.9072    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  2  2  0

+  6  3  2  0

+  7  3  1  0

+  8  6  1  0

+  9  7  2  0

+ 10  8  2  0

+ 11  8  1  0

+ 12 10  1  0

+ 13 11  2  0

+ 14 12  2  0

+  9 10  1  0

+ 13 14  1  0

+  1 15  1  0

+  4 16  1  0

+  4 17  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+98-85-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.1969   -0.1738   -0.1173 C   0  0  0

+    0.6704   -1.2157   -0.3864 C   0  0  0

+    0.3003    1.0588    0.2633 C   0  0  0

+   -1.6844   -0.3796   -0.2446 C   0  0  0

+    2.0353   -1.0253   -0.2752 C   0  0  0

+    1.6648    1.2492    0.3745 C   0  0  0

+   -2.2495   -0.8578    1.0944 C   0  0  0

+   -2.3062    0.8537   -0.6109 O   0  0  0

+    2.5324    0.2070    0.1052 C   0  0  0

+    0.3036   -2.1643    0.0000 H   0  0  0

+   -0.3257    1.8604    0.0000 H   0  0  0

+   -1.2698   -1.3083    0.0000 H   0  0  0

+    2.6613   -1.8269    0.0000 H   0  0  0

+    2.0316    2.1978    0.0000 H   0  0  0

+   -2.9065   -0.0814    0.0000 H   0  0  0

+   -3.0259   -1.5148    0.0000 H   0  0  0

+   -1.5925   -1.6342    0.0000 H   0  0  0

+   -2.7641    1.7619    0.0000 H   0  0  0

+    3.5372    0.3644    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  4  7  1  0

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+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2417-77-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.6790    1.2057    0.3436 C   0  0  0

+    0.0301   -0.0001    0.6015 C   0  0  0

+    2.0422    1.2093   -0.1974 C   0  0  0

+    0.0436    2.4422    0.5889 C   0  0  0

+    0.6849   -1.2030    0.3421 C   0  0  0

+   -1.3708   -0.0038    1.1569 C   0  0  0

+    2.6974    0.0070   -0.4560 C   0  0  0

+    2.6696    2.4490   -0.4474 C   0  0  0

+    0.7043    3.5985    0.3260 C   0  0  0

+    2.0481   -1.1993   -0.1989 C   0  0  0

+    0.0581   -2.4425    0.5918 C   0  0  0

+   -2.6631   -0.0063   -0.3246 Br  0  0  0

+    2.0032    3.6019   -0.1839 C   0  0  0

+    2.6817   -2.4352   -0.4494 C   0  0  0

+    0.7248   -3.5955    0.3282 C   0  0  0

+    2.0213   -3.5920   -0.1864 C   0  0  0

+   -0.9808    2.4650    0.0000 H   0  0  0

+   -1.8812   -0.8923    0.0000 H   0  0  0

+   -0.8563   -0.8900    0.0000 H   0  0  0

+    3.7221    0.0097    0.0000 H   0  0  0

+    3.6939    2.4775    0.0000 H   0  0  0

+    0.1888    4.4841    0.0000 H   0  0  0

+   -0.9662   -2.4712    0.0000 H   0  0  0

+    2.5141    4.4901    0.0000 H   0  0  0

+    3.7061   -2.4583    0.0000 H   0  0  0

+    0.2140   -4.4837    0.0000 H   0  0  0

+    2.5370   -4.4774    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  8 13  2  0

+ 10 14  2  0

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+ 14 16  1  0

+  7 10  1  0

+  9 13  1  0

+ 15 16  2  0

+  4 17  1  0

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+  6 19  1  0

+  7 20  1  0

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+  9 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3333-66-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 38                          1 V2000

+    0.4130    0.7302    0.0035 C   0  0  0

+   -0.0328   -0.6163    0.0018 C   0  0  0

+    1.8606    0.9946    0.0025 C   0  0  0

+   -0.4418    1.7418    0.0004 N   0  0  0

+   -1.4016   -0.8983    0.0025 C   0  0  0

+    0.9369   -1.7087   -0.0012 C   0  0  0

+    2.7633   -0.0888    0.0000 C   0  0  0

+    2.3498    2.3026    0.0036 C   0  0  0

+   -1.7577    1.5446   -0.0046 C   0  0  0

+   -2.2940    0.1812    0.0053 C   0  0  0

+   -1.9779   -2.5358   -0.0007 Cl  0  0  0

+    2.2612   -1.4595   -0.0020 C   0  0  0

+    0.4493   -3.1347   -0.0028 C   0  0  0

+    4.1413    0.1675   -0.0009 C   0  0  0

+    3.6987    2.5214    0.0022 C   0  0  0

+   -2.6637    2.6226   -0.0079 C   0  0  0

+   -3.6878   -0.0067    0.0066 C   0  0  0

+    3.2353   -2.6094   -0.0045 C   0  0  0

+    4.5905    1.4565    0.0006 C   0  0  0

+   -4.0005    2.3759   -0.0130 C   0  0  0

+   -4.5080    1.0783    0.0098 C   0  0  0

+    1.6835    3.1152    0.0000 H   0  0  0

+   -0.5450   -2.7947    0.0000 H   0  0  0

+    0.1093   -4.1290    0.0000 H   0  0  0

+    1.4436   -3.4747    0.0000 H   0  0  0

+    4.8260   -0.6296    0.0000 H   0  0  0

+    4.0654    3.5062    0.0000 H   0  0  0

+   -2.3086    3.6116    0.0000 H   0  0  0

+   -4.0919   -0.9767    0.0000 H   0  0  0

+    2.4335   -3.2886    0.0000 H   0  0  0

+    3.9145   -3.4112    0.0000 H   0  0  0

+    4.0371   -1.9302    0.0000 H   0  0  0

+    5.6242    1.6456    0.0000 H   0  0  0

+   -4.6696    3.1862    0.0000 H   0  0  0

+   -5.5490    0.9345    0.0000 H   0  0  0

+  1  2  2  0

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+  1  4  1  0

+  2  5  1  0

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+ 14 19  2  0

+ 16 20  2  0

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+  7 12  1  0

+  9 10  1  0

+ 15 19  1  0

+ 20 21  1  0

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+ 15 27  1  0

+ 16 28  1  0

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+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+619-72-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.9517    0.0001    0.0038 C   0  0  0

+   -0.2629   -1.2002    0.0040 C   0  0  0

+   -0.2632    1.2000    0.0020 C   0  0  0

+   -2.4317    0.0000   -0.0008 N   0  3  0

+    1.1163   -1.2075    0.0024 C   0  0  0

+    1.1165    1.2073    0.0004 C   0  0  0

+   -3.0407    1.0549   -0.0009 O   0  0  0

+   -3.0407   -1.0548   -0.0043 O   0  5  0

+    1.8177    0.0001    0.0006 C   0  0  0

+    3.2497    0.0001   -0.0015 C   0  0  0

+    4.3857    0.0001   -0.0032 N   0  0  0

+   -0.7852   -2.0967    0.0000 H   0  0  0

+   -0.7855    2.0965    0.0000 H   0  0  0

+    1.6315   -2.1081    0.0000 H   0  0  0

+    1.6317    2.1079    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

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+ 10 11  3  0

+  6  9  2  0

+  2 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+111-40-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    0.0000   -0.5205    0.0000 N   0  0  0

+   -1.1786    0.3564    0.0000 C   0  0  0

+    1.1786    0.3564    0.0000 C   0  0  0

+   -2.4488   -0.4965    0.0000 C   0  0  0

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+   -3.6274    0.3804    0.0000 N   0  0  0

+    3.6274    0.3804    0.0000 N   0  0  0

+    0.0000   -1.6223    0.0000 H   0  0  0

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+    0.4252    1.1603    0.0000 H   0  0  0

+   -3.2022   -1.3004    0.0000 H   0  0  0

+   -1.7352   -1.3359    0.0000 H   0  0  0

+    1.7352   -1.3359    0.0000 H   0  0  0

+    3.2022   -1.3004    0.0000 H   0  0  0

+   -3.4998    1.4748    0.0000 H   0  0  0

+   -4.6389   -0.0563    0.0000 H   0  0  0

+    4.6389   -0.0563    0.0000 H   0  0  0

+    3.4998    1.4748    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

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+  4 13  1  0

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+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+930-55-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.2432   -0.2522    0.0329 N   0  0  0

+   -0.8573   -1.2250   -0.0303 C   0  0  0

+   -0.3247    1.0904    0.2525 C   0  0  0

+    1.4982   -0.5285   -0.0795 N   0  0  0

+   -2.1746   -0.4379    0.1333 C   0  0  0

+   -1.7741    1.0010   -0.2868 C   0  0  0

+    2.3264    0.3620   -0.0108 O   0  0  0

+   -1.5114   -2.1011    0.0000 H   0  0  0

+   -0.0530   -1.9656    0.0000 H   0  0  0

+    0.7238    1.4002    0.0000 H   0  0  0

+   -0.5145    2.1671    0.0000 H   0  0  0

+   -3.1976   -0.0522    0.0000 H   0  0  0

+   -2.6497   -1.4226    0.0000 H   0  0  0

+   -1.7201    2.0930    0.0000 H   0  0  0

+   -2.8534    1.1757    0.0000 H   0  0  0

+  1  2  1  0

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+  3 10  1  0

+  3 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+613-35-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+    0.7411    0.4909    0.0822 C   0  0  0

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+   -3.5105    0.5051   -0.0541 C   0  0  0

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+    5.5884   -0.6422   -0.1103 C   0  0  0

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+ 17 32  1  0

+ 17 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+ 19 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+498-21-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+    0.7041   -0.8642   -0.3360 C   0  0  0

+   -0.6484   -1.0938    0.3414 C   0  0  0

+    1.2859    0.4439    0.1346 C   0  0  0

+    1.6563   -2.0057    0.0265 C   0  0  0

+   -1.6343   -0.0620   -0.1428 C   0  0  0

+    0.6808    1.1228    0.9301 O   0  0  0

+    2.4763    0.8547   -0.3300 O   0  0  0

+   -1.3278    0.6956   -1.0327 O   0  0  0

+   -2.8529    0.0155    0.4147 O   0  0  0

+    0.0990   -0.0849    0.0000 H   0  0  0

+   -1.4820   -1.6217    0.0000 H   0  0  0

+   -0.2950   -2.0150    0.0000 H   0  0  0

+    0.8986   -2.6377    0.0000 H   0  0  0

+    2.2883   -2.7634    0.0000 H   0  0  0

+    2.4140   -1.3737    0.0000 H   0  0  0

+    3.4090    1.1766    0.0000 H   0  0  0

+   -3.8376    0.0781    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  3  2  0

+  7  3  1  0

+  8  5  2  0

+  9  5  1  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  4 13  1  0

+  4 14  1  0

+  4 15  1  0

+  7 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2461-18-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 47                          1 V2000

+   -7.2249    0.3813   -0.2829 C   0  0  0

+   -8.4406   -0.5437   -0.1974 C   0  0  0

+   -7.9992    0.2439    0.9103 O   0  0  0

+   -5.9444   -0.4466   -0.1580 C   0  0  0

+   -4.8089    0.4174   -0.2379 O   0  0  0

+   -3.6506   -0.4105   -0.1155 C   0  0  0

+   -2.3930    0.4574   -0.1933 C   0  0  0

+   -1.1528   -0.4289   -0.0623 C   0  0  0

+    0.1048    0.4390   -0.1401 C   0  0  0

+    1.3451   -0.4474   -0.0091 C   0  0  0

+    2.6027    0.4205   -0.0870 C   0  0  0

+    3.8429   -0.4658    0.0440 C   0  0  0

+    5.1005    0.4021   -0.0338 C   0  0  0

+    6.3407   -0.4843    0.0972 C   0  0  0

+    7.5983    0.3836    0.0194 C   0  0  0

+    8.8385   -0.5028    0.1504 C   0  0  0

+   10.0962    0.3651    0.0726 C   0  0  0

+   -6.9987    1.5021    0.0000 H   0  0  0

+   -9.5752   -0.4026    0.0000 H   0  0  0

+   -8.1430   -1.6476    0.0000 H   0  0  0

+   -6.6717   -1.3288    0.0000 H   0  0  0

+   -5.1518   -1.2707    0.0000 H   0  0  0

+   -4.4181   -1.2580    0.0000 H   0  0  0

+   -2.8972   -1.2705    0.0000 H   0  0  0

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+   -3.1465    1.3174    0.0000 H   0  0  0

+   -1.9203   -1.2764    0.0000 H   0  0  0

+   -0.3993   -1.2889    0.0000 H   0  0  0

+    0.8723    1.2865    0.0000 H   0  0  0

+   -0.6487    1.2990    0.0000 H   0  0  0

+    0.5776   -1.2949    0.0000 H   0  0  0

+    2.0986   -1.3074    0.0000 H   0  0  0

+    3.3702    1.2680    0.0000 H   0  0  0

+    1.8492    1.2805    0.0000 H   0  0  0

+    3.0754   -1.3133    0.0000 H   0  0  0

+    4.5964   -1.3258    0.0000 H   0  0  0

+    5.8680    1.2496    0.0000 H   0  0  0

+    4.3470    1.2621    0.0000 H   0  0  0

+    5.5732   -1.3318    0.0000 H   0  0  0

+    7.0942   -1.3443    0.0000 H   0  0  0

+    8.3658    1.2311    0.0000 H   0  0  0

+    6.8448    1.2436    0.0000 H   0  0  0

+    8.0710   -1.3503    0.0000 H   0  0  0

+    9.5919   -1.3628    0.0000 H   0  0  0

+   10.7456   -0.5759    0.0000 H   0  0  0

+   11.0372    1.0145    0.0000 H   0  0  0

+    9.4468    1.3061    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  6  7  1  0

+  7  8  1  0

+  8  9  1  0

+  9 10  1  0

+ 10 11  1  0

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+ 12 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+  2  3  1  0

+  1 18  1  0

+  2 19  1  0

+  2 20  1  0

+  4 21  1  0

+  4 22  1  0

+  6 23  1  0

+  6 24  1  0

+  7 25  1  0

+  7 26  1  0

+  8 27  1  0

+  8 28  1  0

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+ 16 43  1  0

+ 16 44  1  0

+ 17 45  1  0

+ 17 46  1  0

+ 17 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+21466-07-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    0.6093   -0.4811   -0.3237 C   0  0  0

+   -0.8710   -0.4164   -0.2657 C   0  0  0

+    1.3718    0.6661   -0.0869 C   0  0  0

+    1.2462   -1.6871   -0.6090 C   0  0  0

+   -1.5753    0.3771   -1.1763 C   0  0  0

+   -1.5662   -1.1503    0.6926 C   0  0  0

+    2.7553    0.5969   -0.1426 C   0  0  0

+    0.7591    1.8453    0.1975 O   0  0  0

+    2.6250   -1.7426   -0.6615 C   0  0  0

+   -2.9588    0.4317   -1.1155 C   0  0  0

+   -0.9056    1.0920   -2.1181 O   0  0  0

+   -2.9451   -1.0873    0.7426 C   0  0  0

+    3.3776   -0.6034   -0.4321 C   0  0  0

+    3.7923    2.1457    0.1769 Br  0  0  0

+    0.8128    2.0237    1.7967 P   0  0  0

+    3.4880   -3.3802   -1.0481 Br  0  0  0

+   -3.6395   -0.2972   -0.1570 C   0  0  0

+   -3.9169    1.5030   -2.3444 Br  0  0  0

+   -3.8875   -2.0847    2.0438 Br  0  0  0

+    0.2748    3.4889    2.1915 O   0  0  0

+   -0.1139    0.9062    2.4928 O   0  0  0

+    2.2085    1.8682    2.2639 O   0  0  0

+    0.6952   -2.5610    0.0000 H   0  0  0

+   -1.1797   -2.1084    0.0000 H   0  0  0

+   -0.1993    1.8460    0.0000 H   0  0  0

+    4.4093   -0.6579    0.0000 H   0  0  0

+   -4.6725   -0.2816    0.0000 H   0  0  0

+   -0.0813    4.4587    0.0000 H   0  0  0

+   -0.7734    0.1109    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  2  0

+  7 14  1  0

+  8 15  1  0

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+  9 13  1  0

+ 12 17  2  0

+  4 23  1  0

+  6 24  1  0

+ 11 25  1  0

+ 13 26  1  0

+ 17 27  1  0

+ 20 28  1  0

+ 21 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+18024-11-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+    0.4122   -0.7001   -0.0023 C   0  0  0

+   -1.0556   -0.5597   -0.0015 C   0  0  0

+    0.9364    0.6010   -0.0007 C   0  0  0

+    1.2703   -1.7974    0.0009 C   0  0  0

+   -1.3235    0.8175    0.0005 C   0  0  0

+   -2.1059   -1.4740   -0.0027 C   0  0  0

+   -0.1181    1.4964    0.0009 N   0  0  0

+    2.3166    0.7798   -0.0011 C   0  0  0

+    2.6342   -1.6001   -0.0011 C   0  0  0

+    0.7088   -3.1959    0.0069 C   0  0  0

+   -2.6444    1.2548    0.0013 C   0  0  0

+   -3.4080   -1.0215   -0.0019 C   0  0  0

+    0.0216    2.9548    0.0033 C   0  0  0

+    3.1540   -0.3147   -0.0029 C   0  0  0

+    2.8957    2.1711    0.0001 C   0  0  0

+   -3.6745    0.3388    0.0000 C   0  0  0

+   -1.9079   -2.4987    0.0000 H   0  0  0

+    3.2783   -2.4213    0.0000 H   0  0  0

+   -0.2597   -2.8070    0.0000 H   0  0  0

+    0.3199   -4.1644    0.0000 H   0  0  0

+    1.6773   -3.5848    0.0000 H   0  0  0

+   -2.8554    2.2769    0.0000 H   0  0  0

+   -4.1961   -1.7057    0.0000 H   0  0  0

+    1.0605    2.8553    0.0000 H   0  0  0

+    0.1211    3.9937    0.0000 H   0  0  0

+   -1.0173    3.0543    0.0000 H   0  0  0

+    4.1883   -0.1748    0.0000 H   0  0  0

+    3.8592    1.7700    0.0000 H   0  0  0

+    3.2968    3.1346    0.0000 H   0  0  0

+    1.9322    2.5722    0.0000 H   0  0  0

+   -4.6635    0.6723    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

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+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

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+  5  7  1  0

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+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+161696-98-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.6822    0.4747   -0.0024 C   0  0  0

+   -0.9612   -0.9161   -0.0012 C   0  0  0

+    0.6524    0.9100   -0.0017 C   0  0  0

+   -1.6934    1.3512    0.0015 N   0  0  0

+    0.1027   -1.8367    0.0006 C   0  0  0

+   -2.2315   -1.3334   -0.0014 N   0  0  0

+    1.6702   -0.0183    0.0000 C   0  0  0

+    0.9696    2.3832   -0.0025 C   0  0  0

+   -2.9328    0.9153    0.0063 C   0  0  0

+    1.3858   -1.3905    0.0011 C   0  0  0

+   -3.2068   -0.4534   -0.0026 C   0  0  0

+    2.9968    0.4117    0.0002 N   0  0  0

+    4.0848   -0.5693    0.0020 C   0  0  0

+   -0.0942   -2.8644    0.0000 H   0  0  0

+    1.9926    2.1629    0.0000 H   0  0  0

+    1.1899    3.4062    0.0000 H   0  0  0

+   -0.0534    2.6035    0.0000 H   0  0  0

+   -3.7229    1.6014    0.0000 H   0  0  0

+    2.1723   -2.0807    0.0000 H   0  0  0

+   -4.2002   -0.7821    0.0000 H   0  0  0

+    3.2151    1.4351    0.0000 H   0  0  0

+    3.3841   -1.3464    0.0000 H   0  0  0

+    4.8619   -1.2700    0.0000 H   0  0  0

+    4.7855    0.2078    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

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+  7 12  1  0

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+  7 10  1  0

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+  5 14  1  0

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+  8 16  1  0

+  8 17  1  0

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+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+138835-34-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+    0.4166    0.2538    0.0012 C   0  0  0

+   -0.9147    0.6992    0.0153 C   0  0  0

+    1.4694    1.1893    0.0149 C   0  0  0

+    0.7148   -1.1781   -0.0216 C   0  0  0

+   -1.9726   -0.2368    0.0021 C   0  0  0

+   -1.1810    2.0877    0.0433 C   0  0  0

+    2.8302    0.6563   -0.0005 C   0  0  0

+    1.1823    2.5632    0.0427 C   0  0  0

+    1.9715   -1.5909   -0.0347 N   0  3  0

+   -0.4044   -2.1205   -0.0297 C   0  0  0

+   -3.2870    0.2348    0.0166 C   0  0  0

+   -1.6776   -1.6666   -0.0259 C   0  0  0

+   -0.1036    3.0018    0.0560 C   0  0  0

+   -2.5130    2.5184    0.0571 C   0  0  0

+    3.0123   -0.7504   -0.0279 C   0  0  0

+    3.9427    1.5031    0.0108 C   0  0  0

+    2.2263   -2.9836   -0.0562 O   0  5  0

+   -3.5378    1.5949    0.0435 C   0  0  0

+   -4.4158   -0.7240    0.0027 N   0  3  0

+    4.3260   -1.2598   -0.0427 C   0  0  0

+    5.1988    0.9721   -0.0045 C   0  0  0

+   -5.3493   -0.5547   -0.7611 O   0  0  0

+   -4.4105   -1.6819    0.7550 O   0  5  0

+    5.3861   -0.4075   -0.0306 C   0  0  0

+    1.9699    3.2596    0.0000 H   0  0  0

+   -0.2175   -3.1551    0.0000 H   0  0  0

+   -2.4708   -2.3566    0.0000 H   0  0  0

+   -0.2995    4.0347    0.0000 H   0  0  0

+   -2.7325    3.5465    0.0000 H   0  0  0

+    3.8113    2.5462    0.0000 H   0  0  0

+   -4.5332    1.9331    0.0000 H   0  0  0

+    4.4869   -2.2987    0.0000 H   0  0  0

+    6.0339    1.6108    0.0000 H   0  0  0

+    6.3627   -0.7968    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

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+  8 13  2  0

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+ 14 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 24 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6358-07-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.3916    0.5413    0.0031 C   0  0  0

+   -0.2960   -0.8390    0.0015 C   0  0  0

+    0.7530    1.3172    0.0028 C   0  0  0

+   -1.7226    1.1891   -0.0010 N   0  3  0

+    0.9453   -1.4491   -0.0008 C   0  0  0

+   -1.7370   -1.8071    0.0019 Cl  0  0  0

+    1.9995    0.7135    0.0009 C   0  0  0

+   -1.8085    2.4041    0.0003 O   0  0  0

+   -2.7318    0.5072   -0.0058 O   0  5  0

+    2.0973   -0.6761   -0.0012 C   0  0  0

+    3.1260    1.4761    0.0010 O   0  0  0

+    3.3546   -1.2909   -0.0040 N   0  0  0

+    0.6779    2.3527    0.0000 H   0  0  0

+    1.0149   -2.4850    0.0000 H   0  0  0

+    3.9857    2.0581    0.0000 H   0  0  0

+    3.4260   -2.3267    0.0000 H   0  0  0

+    4.2159   -0.7112    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  7 11  1  0

+ 10 12  1  0

+  7 10  2  0

+  3 13  1  0

+  5 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 12 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107-99-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+   -0.4475   -0.4790    0.0737 C   0  0  0

+   -1.7687   -0.0072   -0.3618 N   0  0  0

+    0.6299    0.4809   -0.4350 C   0  0  0

+   -2.7519   -0.9676    0.1566 C   0  0  0

+   -2.0132    1.2638    0.3329 C   0  0  0

+    2.2516   -0.0982    0.0995 Cl  0  0  0

+   -0.9608   -1.3975    0.0000 H   0  0  0

+    0.3731   -1.1376    0.0000 H   0  0  0

+    1.1432    1.3994    0.0000 H   0  0  0

+   -0.1907    1.1395    0.0000 H   0  0  0

+   -3.4871   -0.2149    0.0000 H   0  0  0

+   -3.5046   -1.7028    0.0000 H   0  0  0

+   -2.0167   -1.7203    0.0000 H   0  0  0

+   -0.9800    1.4626    0.0000 H   0  0  0

+   -2.2120    2.2970    0.0000 H   0  0  0

+   -3.0464    1.0650    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  1  0

+  1  7  1  0

+  1  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  5 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-63-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.4627   -0.2729    0.0023 C   0  0  0

+    0.4782   -1.2946    0.0012 C   0  0  0

+   -0.0448    1.0521    0.0015 C   0  0  0

+   -1.8259   -0.5769   -0.0017 N   0  0  0

+    1.8256   -0.9904   -0.0006 C   0  0  0

+    1.3037    1.3491   -0.0003 C   0  0  0

+   -2.7500    0.4291   -0.0006 N   0  0  0

+    2.2380    0.3293   -0.0014 C   0  0  0

+    0.1695   -2.2847    0.0000 H   0  0  0

+   -0.7449    1.8173    0.0000 H   0  0  0

+   -2.1366   -1.5664    0.0000 H   0  0  0

+    2.5287   -1.7528    0.0000 H   0  0  0

+    1.6163    2.3380    0.0000 H   0  0  0

+   -2.4393    1.4186    0.0000 H   0  0  0

+   -3.7623    0.2034    0.0000 H   0  0  0

+    3.2503    0.5550    0.0000 H   0  0  0

+  1  2  2  0

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+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+131-53-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    0.5747    0.5213   -0.1058 C   0  0  0

+   -0.7893    1.0731   -0.1605 C   0  0  0

+    1.6850    1.3798   -0.1507 C   0  0  0

+    0.7701   -0.8604   -0.0030 C   0  0  0

+   -1.9487    0.1659   -0.2555 C   0  0  0

+   -0.9601    2.2772   -0.1273 O   0  0  0

+    2.9629    0.8495   -0.0981 C   0  0  0

+    1.5066    2.7213   -0.2447 O   0  0  0

+    2.0353   -1.3706    0.0481 C   0  0  0

+   -2.6195   -0.2452    0.9051 C   0  0  0

+   -2.3886   -0.2843   -1.5034 C   0  0  0

+    3.1387   -0.5232   -0.0015 C   0  0  0

+   -3.7086   -1.0979    0.8036 C   0  0  0

+   -2.2049    0.1888    2.1216 O   0  0  0

+   -3.4722   -1.1310   -1.5852 C   0  0  0

+    4.3917   -1.0418    0.0496 O   0  0  0

+   -4.1291   -1.5391   -0.4353 C   0  0  0

+    4.2479   -2.4604    0.1454 C   0  0  0

+   -0.0422   -1.4960    0.0000 H   0  0  0

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+   -4.4016   -0.3341    0.0000 H   0  0  0

+   -1.4925    0.9346    0.0000 H   0  0  0

+   -2.8817   -1.9766    0.0000 H   0  0  0

+   -4.9293   -2.1898    0.0000 H   0  0  0

+    3.2218   -2.3564    0.0000 H   0  0  0

+    4.1439   -3.4865    0.0000 H   0  0  0

+    5.2740   -2.5644    0.0000 H   0  0  0

+  1  2  1  0

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+ 17 27  1  0

+ 18 28  1  0

+ 18 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91-68-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+    0.1993    0.1526    0.1464 C   0  0  0

+    1.5583   -0.1010   -0.0523 N   0  0  0

+   -0.7532   -0.5717   -0.5575 C   0  0  0

+   -0.2014    1.1262    1.0530 C   0  0  0

+    2.3139   -0.8659    0.9429 C   0  0  0

+    2.2282    0.3978   -1.2559 C   0  0  0

+   -2.1006   -0.3174   -0.3572 C   0  0  0

+   -1.5457    1.3766    1.2497 C   0  0  0

+    2.0258   -2.3580    0.7655 C   0  0  0

+    2.5547    1.8822   -1.0797 C   0  0  0

+   -2.4949    0.6602    0.5460 C   0  0  0

+   -3.0355   -1.0244   -1.0450 O   0  0  0

+   -0.5477   -1.4425    0.0000 H   0  0  0

+    0.3627    1.8206    0.0000 H   0  0  0

+    3.1411   -1.2069    0.0000 H   0  0  0

+    2.8126   -0.1231    0.0000 H   0  0  0

+    2.5388   -0.4412    0.0000 H   0  0  0

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+    2.7469    2.7560    0.0000 H   0  0  0

+    1.6809    2.0744    0.0000 H   0  0  0

+   -3.3571    0.8992    0.0000 H   0  0  0

+   -3.7491   -1.5640    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+23043-60-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -1.0608    0.2168   -0.0027 C   0  0  0

+   -0.8458   -1.1864   -0.0018 C   0  0  0

+    0.0435    1.0867   -0.0024 C   0  0  0

+   -2.3802    0.7204    0.0020 C   0  0  0

+    0.3903   -1.6853   -0.0003 N   0  0  0

+   -1.9606   -2.0477   -0.0020 C   0  0  0

+    1.3320    0.5134   -0.0013 C   0  0  0

+   -0.1273    2.4543   -0.0028 N   0  0  0

+   -3.4414   -0.1611    0.0075 C   0  0  0

+   -2.6075    2.0919    0.0017 N   0  0  0

+    1.4662   -0.8996    0.0000 C   0  0  0

+   -3.2210   -1.5351   -0.0032 C   0  0  0

+    2.4814    1.3210   -0.0004 C   0  0  0

+    2.7598   -1.4599    0.0017 C   0  0  0

+    3.7126    0.7410    0.0013 C   0  0  0

+    3.8492   -0.6468    0.0029 C   0  0  0

+   -1.8192   -3.0829    0.0000 H   0  0  0

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+   -4.0388   -2.1854    0.0000 H   0  0  0

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+    2.8809   -2.4976    0.0000 H   0  0  0

+    4.5663    1.3432    0.0000 H   0  0  0

+    4.8050   -1.0688    0.0000 H   0  0  0

+  1  2  2  0

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+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-00-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.1745   -0.2281   -0.2194 C   0  0  0

+    0.7266   -1.1840    0.0702 C   0  0  0

+    0.4506    0.9606   -0.2122 O   0  0  0

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+    1.7492    0.7818    0.0798 C   0  0  0

+   -2.4262    0.2530    0.4492 O   0  0  0

+    0.5617   -2.1697    0.0000 H   0  0  0

+   -2.4543   -1.0276    0.0000 H   0  0  0

+   -1.2631   -1.3808    0.0000 H   0  0  0

+    2.8615   -0.9781    0.0000 H   0  0  0

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+  1  2  2  0

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+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+133331-34-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 85 89                          1 V2000

+   -1.6521   -1.2519   -0.3449 C   0  0  0

+   -2.2928    0.0667   -0.7383 C   0  0  2

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+ 36 85  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-56-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+    0.2842   -0.0203   -0.5839 C   0  0  0

+   -0.8068   -0.8066    0.1458 C   0  0  0

+   -0.7753    0.6220    0.1282 O   0  0  0

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+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98046-74-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.3629   -0.8152    0.0333 C   0  0  0

+   -1.7424   -0.7802    0.0305 N   0  0  0

+    0.0639    0.5258   -0.0218 C   0  0  0

+    0.5253   -1.7958    0.0795 N   0  0  0

+   -2.1180    0.5393   -0.0245 C   0  0  0

+   -2.6856   -1.7668    0.0700 C   0  0  0

+   -1.0348    1.3016   -0.0550 N   0  0  0

+    1.4390    0.7992   -0.0317 C   0  0  0

+    1.8192   -1.5528    0.0694 C   0  0  0

+   -3.4909    0.8698   -0.0402 C   0  0  0

+   -4.0003   -1.4640    0.0557 C   0  0  0

+    2.3110   -0.2570    0.0128 C   0  0  0

+    1.9448    2.2175   -0.0904 C   0  0  0

+   -4.4178   -0.1236   -0.0007 C   0  0  0

+   -3.9247    2.3117   -0.1008 C   0  0  0

+    3.7714   -0.0160    0.0039 N   0  3  0

+    4.4406   -0.3662   -0.9517 O   0  0  0

+    4.3040    0.5324    0.9521 O   0  5  0

+   -2.3909   -2.7517    0.0000 H   0  0  0

+    2.4790   -2.3412    0.0000 H   0  0  0

+   -4.6993   -2.2179    0.0000 H   0  0  0

+    2.9132    1.8722    0.0000 H   0  0  0

+    2.2901    3.1859    0.0000 H   0  0  0

+    0.9764    2.5628    0.0000 H   0  0  0

+   -5.4201    0.1052    0.0000 H   0  0  0

+   -2.9402    2.6079    0.0000 H   0  0  0

+   -4.2209    3.2962    0.0000 H   0  0  0

+   -4.9092    2.0155    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+  8 13  1  0

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+ 10 15  1  0

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+ 16 17  2  0

+ 16 18  1  0

+  5  7  2  0

+  9 12  1  0

+ 11 14  1  0

+  6 19  1  0

+  9 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+557-48-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    0.8149    0.3259   -0.3724 C   0  0  0

+   -0.3968    1.1538    0.0603 C   0  0  0

+    2.0644    0.9080    0.2366 C   0  0  0

+   -1.6463    0.5717   -0.5487 C   0  0  0

+    3.0323    0.1167    0.6279 C   0  0  0

+   -2.6318    0.1358    0.2386 C   0  0  0

+    3.7206   -0.7811   -0.3677 C   0  0  0

+   -3.8445   -0.4292   -0.3524 C   0  0  0

+    5.2024   -0.9018   -0.0063 C   0  0  0

+   -4.7404   -0.8255    0.3633 O   0  0  0

+    0.1108   -0.3889    0.0000 H   0  0  0

+    1.3934   -0.4940    0.0000 H   0  0  0

+    0.3073    1.8686    0.0000 H   0  0  0

+   -0.9753    1.9737    0.0000 H   0  0  0

+    2.1892    1.9036    0.0000 H   0  0  0

+   -1.2315   -0.3419    0.0000 H   0  0  0

+    3.7528    0.8150    0.0000 H   0  0  0

+   -3.0466    1.0494    0.0000 H   0  0  0

+    2.7999   -1.1801    0.0000 H   0  0  0

+    3.8843   -1.7711    0.0000 H   0  0  0

+   -3.4297   -1.3428    0.0000 H   0  0  0

+    5.1209   -1.9019    0.0000 H   0  0  0

+    6.2025   -0.9833    0.0000 H   0  0  0

+    5.2839    0.0983    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  2  0

+  4  6  2  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  8 10  2  0

+  1 11  1  0

+  1 12  1  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+  9 23  1  0

+  9 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+28289-54-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.3125   -0.0098    0.0289 C   0  0  0

+   -1.1654   -0.0029    0.0032 C   0  0  0

+    1.0389    1.1285    0.6939 C   0  0  0

+    0.9586   -1.0145   -0.5259 C   0  0  0

+   -1.8812   -1.0418    0.5989 C   0  0  0

+   -1.8506    1.0457   -0.6120 C   0  0  0

+    2.4973    0.7280    0.9324 C   0  0  0

+    2.4569   -1.1056   -0.5433 C   0  0  0

+   -3.2609   -1.0292    0.5718 C   0  0  0

+   -3.2300    1.0464   -0.6321 C   0  0  0

+    3.0580    0.2160   -0.3266 N   0  0  0

+   -3.9340    0.0104   -0.0441 C   0  0  0

+    4.4907   -0.0072   -0.0907 C   0  0  0

+    1.4072    2.0836    0.0000 H   0  0  0

+    0.1253    1.5903    0.0000 H   0  0  0

+    0.4411   -1.8977    0.0000 H   0  0  0

+   -1.4092   -1.9502    0.0000 H   0  0  0

+   -1.3632    1.9459    0.0000 H   0  0  0

+    3.4125    1.1866    0.0000 H   0  0  0

+    2.3969    1.7467    0.0000 H   0  0  0

+    2.2708   -2.1122    0.0000 H   0  0  0

+    3.4334   -1.4128    0.0000 H   0  0  0

+   -3.7541   -1.9262    0.0000 H   0  0  0

+   -3.7088    1.9512    0.0000 H   0  0  0

+   -4.9576    0.0218    0.0000 H   0  0  0

+    4.3331   -1.0186    0.0000 H   0  0  0

+    5.5021   -0.1648    0.0000 H   0  0  0

+    4.6483    1.0042    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  9 12  2  0

+ 11 13  1  0

+  8 11  1  0

+ 10 12  1  0

+  3 14  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  8 21  1  0

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+  9 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+63041-76-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.6025   -0.2039   -0.0012 C   0  0  0

+   -1.9860    0.0475   -0.0010 C   0  0  0

+    0.3035    0.8717    0.0003 C   0  0  0

+   -0.1153   -1.5840    0.0030 C   0  0  0

+   -2.4495    1.3834    0.0002 C   0  0  0

+   -2.9022   -1.0277   -0.0026 C   0  0  0

+    1.7347    0.5754    0.0000 C   0  0  0

+   -0.1819    2.1929    0.0025 C   0  0  0

+    1.2473   -1.8315    0.0024 C   0  0  0

+   -1.0903   -2.6753    0.0075 C   0  0  0

+   -1.5152    2.4433    0.0008 C   0  0  0

+   -3.8291    1.6217    0.0005 C   0  0  0

+   -2.4135   -2.4043   -0.0039 C   0  0  0

+   -4.2702   -0.7474   -0.0023 C   0  0  0

+    2.1709   -0.7734   -0.0017 C   0  0  0

+    2.6808    1.6077    0.0010 C   0  0  0

+   -4.7130    0.5629   -0.0006 C   0  0  0

+    3.5541   -1.0427   -0.0024 C   0  0  0

+    4.0108    1.3092    0.0003 C   0  0  0

+    4.4447   -0.0142   -0.0014 C   0  0  0

+    5.9221   -0.3113   -0.0016 C   0  0  0

+    0.4993    2.9980    0.0000 H   0  0  0

+    1.5958   -2.8269    0.0000 H   0  0  0

+   -0.7587   -3.6764    0.0000 H   0  0  0

+   -1.8583    3.4406    0.0000 H   0  0  0

+   -4.1928    2.6116    0.0000 H   0  0  0

+   -3.1056   -3.2001    0.0000 H   0  0  0

+   -4.9684   -1.5378    0.0000 H   0  0  0

+    2.3650    2.6139    0.0000 H   0  0  0

+   -5.7496    0.7567    0.0000 H   0  0  0

+    3.8983   -2.0396    0.0000 H   0  0  0

+    4.7199    2.0899    0.0000 H   0  0  0

+    5.7142   -1.3452    0.0000 H   0  0  0

+    6.9560   -0.5192    0.0000 H   0  0  0

+    6.1300    0.7226    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

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+  6 13  1  0

+  6 14  1  0

+  7 15  2  0

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+ 20 21  1  0

+  8 11  2  0

+  9 15  1  0

+ 10 13  2  0

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+ 19 20  1  0

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+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 21 33  1  0

+ 21 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+61421-83-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+    0.5745    0.0017   -0.7248 C   0  0  0

+    1.2005   -1.2069   -0.3586 C   0  0  0

+    1.2070    1.2060   -0.3570 C   0  0  0

+   -0.6132    0.0054   -1.4239 N   0  0  0

+    2.4266   -1.1688    0.3564 C   0  0  0

+    0.6279   -2.4459   -0.6909 C   0  0  0

+    2.4328    1.1603    0.3579 C   0  0  0

+    0.6409    2.4489   -0.6877 C   0  0  0

+   -1.8306    0.0053   -0.7347 C   0  0  0

+    2.9882   -0.0057    0.6834 N   0  0  0

+    3.0420   -2.3847    0.7164 C   0  0  0

+    1.2538   -3.5977   -0.3244 C   0  0  0

+    3.0549    2.3729    0.7196 C   0  0  0

+    1.2728    3.5965   -0.3197 C   0  0  0

+   -3.0277    0.0091   -1.4388 C   0  0  0

+   -1.8429   -0.0043    0.6545 C   0  0  0

+    2.4584   -3.5648    0.3771 C   0  0  0

+    2.4776    3.5562    0.3819 C   0  0  0

+   -4.2290    0.0090   -0.7575 C   0  0  0

+   -3.0447   -0.0044    1.3338 C   0  0  0

+   -4.2402    0.0052    0.6295 C   0  0  0

+   -5.4235    0.0051    1.2994 O   0  0  0

+   -0.6118    0.9254    0.0000 H   0  0  0

+   -0.2916   -2.4757    0.0000 H   0  0  0

+   -0.2785    2.4838    0.0000 H   0  0  0

+    3.9620   -2.3804    0.0000 H   0  0  0

+    0.7944   -4.3948    0.0000 H   0  0  0

+    3.9749    2.3636    0.0000 H   0  0  0

+    0.8180    4.3963    0.0000 H   0  0  0

+   -3.0263    0.9291    0.0000 H   0  0  0

+   -1.5436   -0.8743    0.0000 H   0  0  0

+    2.9544   -4.3397    0.0000 H   0  0  0

+    2.9781    4.3282    0.0000 H   0  0  0

+   -4.3788    0.9167    0.0000 H   0  0  0

+   -3.0484   -0.9244    0.0000 H   0  0  0

+   -6.3435    0.0050    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  2  0

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+  7 13  1  0

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+ 15 19  1  0

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+ 19 21  2  0

+ 21 22  1  0

+  7 10  2  0

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+ 14 18  1  0

+ 20 21  1  0

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+  8 25  1  0

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+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107-14-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  6  5                          1 V2000

+   -1.3007   -0.1721    0.0000 C   0  0  0

+   -0.0409   -0.9336    0.0000 C   0  0  0

+   -2.2728    0.4156    0.0000 N   0  0  0

+    1.3528    0.2103    0.0000 Cl  0  0  0

+   -0.7152   -1.8078    0.0000 H   0  0  0

+    0.7515   -1.7024    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  3  0

+  2  4  1  0

+  2  5  1  0

+  2  6  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16664-45-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.2975   -0.3314   -0.0023 C   0  0  0

+   -1.1672   -0.3882   -0.0014 C   0  0  0

+    0.9276    0.9334   -0.0007 C   0  0  0

+    1.0743   -1.4915    0.0011 C   0  0  0

+   -1.8933    0.8241    0.0010 C   0  0  0

+   -1.8519   -1.6049   -0.0025 C   0  0  0

+    0.1440    2.1109    0.0021 C   0  0  0

+    2.3282    0.9993   -0.0015 C   0  0  0

+    2.4365   -1.3939    0.0007 C   0  0  0

+   -1.2032    2.0587    0.0020 C   0  0  0

+   -3.2948    0.7814    0.0018 C   0  0  0

+   -3.2177   -1.6130   -0.0012 C   0  0  0

+    3.0601   -0.1517   -0.0038 C   0  0  0

+    3.0223    2.3369   -0.0004 C   0  0  0

+    3.2731   -2.6473    0.0049 C   0  0  0

+   -3.9354   -0.4228    0.0003 C   0  0  0

+    0.6135   -2.4343    0.0000 H   0  0  0

+   -1.3195   -2.5092    0.0000 H   0  0  0

+    0.6215    3.0453    0.0000 H   0  0  0

+   -1.7516    2.9534    0.0000 H   0  0  0

+   -3.8488    1.6726    0.0000 H   0  0  0

+   -3.7310   -2.5283    0.0000 H   0  0  0

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+    3.9537    1.8536    0.0000 H   0  0  0

+    3.5056    3.2683    0.0000 H   0  0  0

+    2.0909    2.8202    0.0000 H   0  0  0

+    2.4003   -3.2299    0.0000 H   0  0  0

+    3.8557   -3.5201    0.0000 H   0  0  0

+    4.1459   -2.0647    0.0000 H   0  0  0

+   -4.9844   -0.4510    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+ 14 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98931-07-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 46                          1 V2000

+    0.9870    0.2693    0.3790 C   0  0  0

+   -0.0013    1.2581    0.4129 C   0  0  0

+    2.3692    0.4886    0.3848 C   0  0  0

+    0.7518   -1.1739    0.3219 C   0  0  0

+   -1.4165    0.7715    0.4164 C   0  0  2

+    0.4565    2.5363    0.4436 C   0  0  0

+    2.9353   -0.7501    0.3520 N   0  0  0

+    2.8064    1.8116    0.4189 C   0  0  0

+   -0.6713   -1.6749    0.2783 C   0  0  0

+    1.9535   -1.7290    0.3125 C   0  0  0

+   -1.5316   -0.5601   -0.3302 C   0  0  1

+   -2.3451    1.7973   -0.2326 C   0  0  0

+    1.8266    2.7949    0.4460 C   0  0  0

+    4.3769   -1.0111    0.3566 C   0  0  0

+   -2.9398   -0.9711   -0.3503 N   0  0  0

+   -3.7924    1.3082   -0.1290 C   0  0  2

+    4.8835   -1.0573   -1.0619 C   0  0  0

+   -3.9376   -0.0241   -0.8699 C   0  0  0

+   -3.3121   -2.1938    0.0997 C   0  0  0

+   -4.7271    2.3448   -0.7558 C   0  0  0

+    5.8032   -0.2121   -1.4568 C   0  0  0

+   -3.6243   -3.2189    0.4769 N   0  0  0

+   -2.4032    0.4393    0.0000 H   0  0  0

+   -0.2195    3.3281    0.0000 H   0  0  0

+    3.8195    2.0512    0.0000 H   0  0  0

+   -1.5583   -2.2200    0.0000 H   0  0  0

+   -0.2234   -2.6147    0.0000 H   0  0  0

+    2.1354   -2.7541    0.0000 H   0  0  0

+   -0.5327   -0.2669    0.0000 H   0  0  0

+   -1.4853    2.3844    0.0000 H   0  0  0

+   -2.8096    2.7290    0.0000 H   0  0  0

+    2.1346    3.7894    0.0000 H   0  0  0

+    3.7277   -1.8250    0.0000 H   0  0  0

+    4.7855   -1.9687    0.0000 H   0  0  0

+   -4.7830    0.9880    0.0000 H   0  0  0

+    5.2170   -2.0435    0.0000 H   0  0  0

+   -4.9240    0.3088    0.0000 H   0  0  0

+   -4.4750   -0.9158    0.0000 H   0  0  0

+   -3.9539    3.0420    0.0000 H   0  0  0

+   -5.4243    3.1180    0.0000 H   0  0  0

+   -5.5003    1.6476    0.0000 H   0  0  0

+    6.7966   -0.5237    0.0000 H   0  0  0

+    5.5764    0.8040    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+  7 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 14 17  1  0

+ 15 18  1  0

+ 15 19  1  0

+ 16 20  1  0

+ 17 21  2  0

+ 19 22  3  0

+  7 10  1  0

+  8 13  1  0

+  9 11  1  0

+ 16 18  1  0

+  5 23  1  0

+  6 24  1  0

+  8 25  1  0

+  9 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 13 32  1  0

+ 14 33  1  0

+ 14 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+ 20 39  1  0

+ 20 40  1  0

+ 20 41  1  0

+ 21 42  1  0

+ 21 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13177-29-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+    0.1431    0.8486    0.0014 C   0  0  0

+    0.1405   -0.6111   -0.0005 C   0  0  0

+    1.5320    1.2976    0.0000 C   0  0  0

+   -0.8994    1.6088   -0.0009 C   0  0  0

+    1.5597   -1.0042   -0.0002 C   0  0  0

+   -1.0356   -1.1984   -0.0011 C   0  0  0

+    2.3403    0.0666   -0.0001 C   0  0  0

+    1.7316    2.5969   -0.0003 C   0  0  0

+   -2.2164    0.9533   -0.0056 C   0  0  0

+   -0.6781    3.0631    0.0001 C   0  0  0

+    2.1707   -2.3487   -0.0001 C   0  0  0

+   -2.2591   -0.3699    0.0016 C   0  0  0

+    3.8073   -0.1037    0.0003 C   0  0  0

+    0.5686    3.5085    0.0012 C   0  0  0

+    3.4757   -2.4924    0.0002 C   0  0  0

+   -3.4662   -0.9855    0.0010 N   0  3  0

+    4.3434   -1.3022    0.0008 C   0  0  0

+   -4.4880   -0.3226    0.0032 O   0  0  0

+   -3.5294   -2.2019   -0.0016 O   0  5  0

+   -1.1053   -2.2516    0.0000 H   0  0  0

+    2.7131    2.9853    0.0000 H   0  0  0

+   -3.1047    1.5234    0.0000 H   0  0  0

+   -1.4926    3.7344    0.0000 H   0  0  0

+    1.5514   -3.2035    0.0000 H   0  0  0

+    4.4316    0.7474    0.0000 H   0  0  0

+    0.7376    4.5504    0.0000 H   0  0  0

+    3.9018   -3.4581    0.0000 H   0  0  0

+    5.3931   -1.4125    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+ 11 15  2  0

+ 12 16  1  0

+ 13 17  2  0

+ 16 18  2  0

+ 16 19  1  0

+  5  7  2  0

+  9 12  2  0

+ 10 14  2  0

+ 15 17  1  0

+  6 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75590-19-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+    2.7282   -0.1028   -0.1768 C   0  0  0

+    1.2227   -0.0683   -0.1201 C   0  0  0

+    3.4867    1.1561    0.2485 C   0  0  0

+    3.4431   -0.0209    1.0578 O   0  0  0

+    3.3311   -0.9544   -1.2958 C   0  0  0

+    0.5133   -1.2297    0.1234 C   0  0  0

+    0.5513    1.1254   -0.3059 C   0  0  0

+   -0.8675   -1.1981    0.1754 C   0  0  0

+   -0.8299    1.1571   -0.2539 C   0  0  0

+   -1.5394   -0.0050   -0.0162 C   0  0  0

+   -3.0181    0.0288    0.0395 N   0  3  0

+   -3.6100    1.0799   -0.1292 O   0  0  0

+   -3.6430   -0.9944    0.2541 O   0  5  0

+    4.4594    1.4764    0.0000 H   0  0  0

+    2.8481    1.9567    0.0000 H   0  0  0

+    2.4953   -1.5461    0.0000 H   0  0  0

+    3.9228   -1.7902    0.0000 H   0  0  0

+    4.1669   -0.3627    0.0000 H   0  0  0

+    1.0041   -2.1285    0.0000 H   0  0  0

+    1.0784    2.0034    0.0000 H   0  0  0

+   -1.3944   -2.0762    0.0000 H   0  0  0

+   -1.3207    2.0559    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  6  8  2  0

+  7  9  1  0

+  8 10  1  0

+ 10 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+  3  4  1  0

+  9 10  2  0

+  3 14  1  0

+  3 15  1  0

+  5 16  1  0

+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2923-68-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    0.0975   -0.2547   -0.0870 C   0  0  0

+   -1.1411    0.5764    0.2538 C   0  0  0

+    1.3570    0.5349    0.2753 C   0  0  0

+    0.0639   -1.7952    0.8492 Cl  0  0  0

+    0.1045   -0.5412   -1.4563 F   0  0  0

+   -2.4006   -0.2132   -0.1084 C   0  0  0

+   -1.1481    0.8629    1.6232 F   0  0  0

+   -1.1150    1.7717   -0.4726 F   0  0  0

+    2.5920   -0.2180   -0.2236 C   0  0  0

+    1.3055    1.7968   -0.3265 F   0  0  0

+    1.4308    0.6834    1.6644 F   0  0  0

+   -3.6391    0.6179    0.2324 C   0  0  0

+   -2.3916   -0.5824   -1.8732 Cl  0  0  0

+   -2.4267   -1.4085    0.6180 F   0  0  0

+    3.8354    0.6496   -0.0187 C   0  0  0

+    2.7727   -1.7554    0.7009 Cl  0  0  0

+    2.4439   -0.5068   -1.5844 F   0  0  0

+   -4.8745   -0.2279    0.0605 C   0  0  0

+   -3.5556    1.0573    1.5580 F   0  0  0

+   -3.7084    1.7236   -0.6219 F   0  0  0

+    5.2908   -0.2377   -0.6065 Cl  0  0  0

+    3.6952    1.8424   -0.7360 F   0  0  0

+    3.9835    0.9384    1.3422 F   0  0  0

+   -5.5477   -0.5163    1.0215 O   0  0  0

+   -5.2269   -0.6608   -1.1601 O   0  0  0

+   -5.7943   -1.3578    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  1  1  0

+  6  2  1  0

+  7  2  1  0

+  8  2  1  0

+  9  3  1  0

+ 10  3  1  0

+ 11  3  1  0

+ 12  6  1  0

+ 13  6  1  0

+ 14  6  1  0

+ 15  9  1  0

+ 16  9  1  0

+ 17  9  1  0

+ 18 12  1  0

+ 19 12  1  0

+ 20 12  1  0

+ 21 15  1  0

+ 22 15  1  0

+ 23 15  1  0

+ 24 18  2  0

+ 25 18  1  0

+ 25 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5332-73-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+    0.6272   -0.3954    0.0000 C   0  0  0

+   -0.6754    0.4072    0.0000 C   0  0  0

+    1.8181    0.5652    0.0000 C   0  0  0

+   -1.7877   -0.4900    0.0000 O   0  0  0

+    3.0687   -0.2054    0.0000 N   0  0  0

+   -2.9680    0.3155    0.0000 C   0  0  0

+   -0.0530   -1.2620    0.0000 H   0  0  0

+    1.4114   -1.1692    0.0000 H   0  0  0

+    0.0048    1.2738    0.0000 H   0  0  0

+   -1.4596    1.1810    0.0000 H   0  0  0

+    2.4984    1.4318    0.0000 H   0  0  0

+    1.0339    1.3390    0.0000 H   0  0  0

+    3.0372   -1.3067    0.0000 H   0  0  0

+    4.0382    0.3179    0.0000 H   0  0  0

+   -2.3470    1.2255    0.0000 H   0  0  0

+   -3.8780    0.9365    0.0000 H   0  0  0

+   -3.5890   -0.5945    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  1  7  1  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  6 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+102408-26-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.1865   -0.2215   -0.0021 C   0  0  0

+   -1.2568   -0.4403   -0.0010 C   0  0  0

+    0.6639    1.0926   -0.0008 C   0  0  0

+    1.2557   -1.0406    0.0011 N   0  0  0

+   -2.1213    0.6811    0.0014 C   0  0  0

+   -1.8064   -1.7287   -0.0027 C   0  0  0

+    2.0459    0.9980   -0.0023 N   0  0  0

+   -0.2275    2.1668    0.0016 C   0  0  0

+    2.3577   -0.3295   -0.0020 C   0  0  0

+   -1.5716    1.9772    0.0026 C   0  0  0

+   -3.4451    0.4956    0.0020 N   0  0  0

+   -3.1699   -1.8496   -0.0019 C   0  0  0

+    2.9943    2.1146   -0.0017 C   0  0  0

+    3.6369   -0.8456   -0.0001 N   0  0  0

+   -3.9656   -0.7086    0.0005 C   0  0  0

+    3.8415   -2.2963    0.0052 C   0  0  0

+   -1.1947   -2.5712    0.0000 H   0  0  0

+    0.1480    3.1378    0.0000 H   0  0  0

+   -2.2057    2.8029    0.0000 H   0  0  0

+   -3.6102   -2.7930    0.0000 H   0  0  0

+    3.7878    1.4406    0.0000 H   0  0  0

+    3.6683    2.9081    0.0000 H   0  0  0

+    2.2008    2.7886    0.0000 H   0  0  0

+    4.4570   -0.2042    0.0000 H   0  0  0

+   -5.0015   -0.8130    0.0000 H   0  0  0

+    2.8106   -2.4417    0.0000 H   0  0  0

+    3.9869   -3.3272    0.0000 H   0  0  0

+    4.8724   -2.1509    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  2  0

+ 14 16  1  0

+  7  9  1  0

+  8 10  2  0

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+  6 17  1  0

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+ 10 19  1  0

+ 12 20  1  0

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+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5131-60-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.0851    0.9511    0.0017 C   0  0  0

+   -0.6939   -0.2988    0.0001 C   0  0  0

+    1.2993    1.0466    0.0019 C   0  0  0

+   -0.8663    2.1097   -0.0026 N   0  0  0

+    0.0786   -1.4452   -0.0014 C   0  0  0

+   -2.4257   -0.4200    0.0005 Cl  0  0  0

+    2.0715   -0.1063    0.0004 C   0  0  0

+    1.4571   -1.3527   -0.0012 C   0  0  0

+    3.4658   -0.0140    0.0000 N   0  0  0

+    1.7581    1.9824    0.0000 H   0  0  0

+   -0.4093    3.0463    0.0000 H   0  0  0

+   -1.9060    2.0372    0.0000 H   0  0  0

+   -0.3798   -2.3812    0.0000 H   0  0  0

+    2.0369   -2.2188    0.0000 H   0  0  0

+    4.0454   -0.8802    0.0000 H   0  0  0

+    3.9261    0.9210    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  7  9  1  0

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+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  8 14  1  0

+  9 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92-84-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+   -1.2251    0.7850    0.2065 C   0  0  0

+   -1.3622   -0.5910    0.0711 C   0  0  0

+    0.0001    1.3705    0.5254 N   0  0  0

+   -2.3282    1.6101    0.0162 C   0  0  0

+    0.0000   -1.6795    0.2926 S   0  0  0

+   -2.6056   -1.1278   -0.2492 C   0  0  0

+    1.2249    0.7853    0.2048 C   0  0  0

+   -3.5575    1.0679   -0.3072 C   0  0  0

+    1.3619   -0.5912    0.0692 C   0  0  0

+   -3.6971   -0.3014   -0.4332 C   0  0  0

+    2.3285    1.6098    0.0178 C   0  0  0

+    2.6047   -1.1279   -0.2520 C   0  0  0

+    3.5591    1.0671   -0.3017 C   0  0  0

+    3.6965   -0.3013   -0.4363 C   0  0  0

+    0.0001    2.3998    0.0000 H   0  0  0

+   -2.2117    2.6327    0.0000 H   0  0  0

+   -2.7291   -2.1496    0.0000 H   0  0  0

+   -4.3901    1.6730    0.0000 H   0  0  0

+   -4.6408   -0.7122    0.0000 H   0  0  0

+    2.2123    2.6325    0.0000 H   0  0  0

+    2.7281   -2.1497    0.0000 H   0  0  0

+    4.3921    1.6716    0.0000 H   0  0  0

+    4.6399   -0.7128    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+  7 11  2  0

+  9 12  2  0

+ 11 13  1  0

+ 12 14  1  0

+  7  9  1  0

+  8 10  1  0

+ 13 14  2  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  8 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+107027-12-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 47                          1 V2000

+    0.7177    1.4996    0.0347 C   0  0  0

+   -0.6992    1.5568   -0.0099 C   0  0  0

+    1.4517    2.7087    0.1059 C   0  0  0

+    1.3571    0.3313    0.0050 N   0  0  0

+   -1.3308    2.7918    0.0171 C   0  0  0

+   -1.4923    0.3166   -0.0848 C   0  0  0

+    2.8596    2.6543    0.1504 C   0  0  0

+    0.7715    3.9365    0.1307 C   0  0  0

+    2.6757    0.2699    0.0462 C   0  0  0

+   -0.5912    3.9651    0.0872 C   0  0  0

+   -2.8380    0.3788   -0.1269 N   0  0  0

+   -0.9324   -0.7627   -0.1086 O   0  0  0

+    3.4603    1.4306    0.1227 C   0  0  0

+    3.3413   -1.0542    0.0105 C   0  0  0

+   -3.6262   -0.8539   -0.2013 C   0  0  0

+    4.5091   -1.2306   -0.7300 C   0  0  0

+    2.8049   -2.1266    0.7222 C   0  0  0

+   -5.1156   -0.5054   -0.2369 C   0  0  0

+    5.1247   -2.4656   -0.7590 C   0  0  0

+    3.4290   -3.3566    0.6857 C   0  0  0

+   -5.9060   -1.7414   -0.3115 N   0  0  0

+    4.5850   -3.5270   -0.0553 C   0  0  0

+   -5.6978   -2.4528    0.9567 C   0  0  0

+   -7.3182   -1.3381   -0.3424 C   0  0  0

+   -2.3673    2.8383    0.0000 H   0  0  0

+    3.4252    3.5242    0.0000 H   0  0  0

+    1.3076    4.8249    0.0000 H   0  0  0

+   -1.0829    4.8788    0.0000 H   0  0  0

+   -3.3152    1.3002    0.0000 H   0  0  0

+    4.4954    1.3590    0.0000 H   0  0  0

+   -3.9750   -1.8311    0.0000 H   0  0  0

+   -2.6946   -1.3107    0.0000 H   0  0  0

+    5.1197   -0.3917    0.0000 H   0  0  0

+    1.7673   -2.1296    0.0000 H   0  0  0

+   -4.7668    0.4718    0.0000 H   0  0  0

+   -6.0472   -0.0486    0.0000 H   0  0  0

+    6.1623   -2.4697    0.0000 H   0  0  0

+    2.8229   -4.1988    0.0000 H   0  0  0

+    5.0614   -4.4488    0.0000 H   0  0  0

+   -6.6936   -2.7442    0.0000 H   0  0  0

+   -5.4064   -3.4486    0.0000 H   0  0  0

+   -4.7020   -2.1614    0.0000 H   0  0  0

+   -7.0333   -0.3404    0.0000 H   0  0  0

+   -8.3159   -1.0532    0.0000 H   0  0  0

+   -7.6031   -2.3358    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  8 10  2  0

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+ 20 22  1  0

+  5 25  1  0

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+ 10 28  1  0

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+ 23 40  1  0

+ 23 41  1  0

+ 23 42  1  0

+ 24 43  1  0

+ 24 44  1  0

+ 24 45  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+607-30-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+   -0.2548    0.2990   -0.0019 C   0  0  0

+   -1.1280   -0.8166   -0.0012 C   0  0  0

+    1.1403    0.0849   -0.0008 C   0  0  0

+   -0.7925    1.5955    0.0021 C   0  0  0

+   -0.5911   -2.1151    0.0012 C   0  0  0

+   -2.5174   -0.6029   -0.0023 C   0  0  0

+    1.6269   -1.2053    0.0011 C   0  0  0

+    2.0176    1.1670   -0.0020 N   0  0  0

+   -2.1435    1.7649    0.0066 C   0  0  0

+    0.7590   -2.2928    0.0027 C   0  0  0

+   -3.0034    0.6684   -0.0040 C   0  0  0

+    3.4161    0.9448   -0.0008 O   0  0  0

+   -0.1590    2.4267    0.0000 H   0  0  0

+   -1.2276   -2.9440    0.0000 H   0  0  0

+   -3.1738   -1.4161    0.0000 H   0  0  0

+    2.6592   -1.3681    0.0000 H   0  0  0

+    1.6436    2.1429    0.0000 H   0  0  0

+   -2.5413    2.7313    0.0000 H   0  0  0

+    1.1497   -3.2621    0.0000 H   0  0  0

+   -4.0368    0.8245    0.0000 H   0  0  0

+    4.4483    0.7808    0.0000 H   0  0  0

+  1  2  1  0

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+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105360-93-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 29                          1 V2000

+    0.2603    0.0507   -0.0019 C   0  0  0

+   -1.0398    0.0141   -0.0015 C   0  0  0

+    0.9746    1.3433   -0.0005 C   0  0  0

+    1.0608   -1.1880    0.0025 C   0  0  0

+   -1.8146    1.2693    0.0003 C   0  0  0

+   -1.7491   -1.2780   -0.0023 C   0  0  0

+    2.4473    1.2635   -0.0005 C   0  0  0

+    0.2944    2.4599    0.0010 C   0  0  0

+    2.3302   -1.0946    0.0029 N   0  0  0

+    0.3578   -2.4820    0.0067 C   0  0  0

+   -1.1856    2.4207    0.0014 C   0  0  0

+   -3.2837    1.1585    0.0013 C   0  0  0

+   -0.9623   -2.5227   -0.0048 C   0  0  0

+   -3.0612   -1.2799   -0.0014 C   0  0  0

+    3.0057    0.0695   -0.0017 C   0  0  0

+   -3.8398   -0.0345    0.0005 C   0  0  0

+    4.3664    0.0094   -0.0020 O   0  0  0

+    3.0412    2.1434    0.0000 H   0  0  0

+    0.8020    3.3922    0.0000 H   0  0  0

+    0.9144   -3.3859    0.0000 H   0  0  0

+   -1.7392    3.3264    0.0000 H   0  0  0

+   -3.8874    2.0317    0.0000 H   0  0  0

+   -1.4601   -3.4603    0.0000 H   0  0  0

+   -3.5751   -2.2088    0.0000 H   0  0  0

+   -4.8994   -0.0995    0.0000 H   0  0  0

+    5.4269   -0.0374    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+ 17 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+117022-35-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 45                          1 V2000

+   -1.1539   -0.1812    0.0823 C   0  0  0

+   -1.9725   -1.3552    0.5207 C   0  0  1

+    0.2319   -0.2930   -0.1156 C   0  0  0

+   -1.7516    1.0201   -0.1790 C   0  0  0

+   -3.3998   -1.0871    0.9601 C   0  0  2

+   -3.0872   -1.6213   -0.3266 O   0  0  0

+    1.0049    0.8971   -0.1283 C   0  0  0

+    0.9019   -1.5071   -0.3803 C   0  0  0

+   -3.2482    1.1503   -0.1878 C   0  0  2

+   -0.9888    2.1699   -0.3784 C   0  0  0

+   -3.8678    0.3509    0.9412 C   0  0  1

+    2.4582    0.8028    0.0195 C   0  0  0

+    0.3709    2.1273   -0.3033 C   0  0  0

+    2.2474   -1.6073   -0.2669 C   0  0  0

+    0.1696   -2.7233   -0.8861 C   0  0  0

+   -3.7724    0.7290   -1.4457 O   0  0  0

+   -5.2931    0.3954    0.8450 O   0  0  0

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+    5.0864   -1.9539    0.2211 C   0  0  0

+   -1.3869   -2.2147    0.0000 H   0  0  0

+   -4.3486   -1.5131    0.0000 H   0  0  0

+   -3.5507    2.1454    0.0000 H   0  0  0

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+   -6.3326    0.4279    0.0000 H   0  0  0

+    2.8299    2.8821    0.0000 H   0  0  0

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+    4.1482   -2.4028    0.0000 H   0  0  0

+    5.5353   -2.8921    0.0000 H   0  0  0

+    6.0246   -1.5050    0.0000 H   0  0  0

+  1  2  1  0

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+ 19 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+ 23 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7177-48-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 51                          1 V2000

+   -1.6248   -2.2618   -0.5468 N   0  0  0

+   -2.6131   -1.5922   -1.4044 C   0  0  1

+   -0.5245   -1.4481   -0.0497 C   0  0  2

+   -2.6162   -2.5939    0.3141 C   0  0  0

+   -3.6913   -1.7697   -0.3424 C   0  0  1

+   -2.0364    0.1498   -1.4565 S   0  0  0

+   -0.3308   -0.1211   -0.8142 C   0  0  0

+    0.7526   -2.2467   -0.0980 C   0  0  0

+   -2.6326   -3.3155    1.2887 O   0  0  0

+   -3.8626   -0.5148    0.3940 N   0  0  0

+    0.0899    1.0059    0.1312 C   0  0  0

+    0.6729   -0.2827   -1.9576 C   0  0  0

+    1.6972   -2.0590    0.8370 O   0  0  0

+    0.9262   -3.0559   -0.9783 O   0  0  0

+   -5.0640   -0.1989    0.9168 C   0  0  0

+   -5.2402    1.0919    1.6743 C   0  0  1

+   -6.0033   -0.9534    0.7776 O   0  0  0

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+   -6.8596    4.9590    0.0000 H   0  0  0

+   11.0340    0.0154    0.0000 H   0  0  0

+   12.8316    0.0154    0.0000 H   0  0  0

+   19.6513    0.8753    0.0000 H   0  0  0

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+   28.2686    1.7352    0.0000 H   0  0  0

+   30.0662    1.7352    0.0000 H   0  0  0

+  1  2  1  0

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+ 25 48  1  0

+ 26 49  1  0

+ 26 50  1  0

+ 27 51  1  0

+ 27 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+26227-73-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 42                          1 V2000

+    1.0100    0.1887   -0.3199 C   0  0  0

+   -0.3407    0.3680   -0.1915 N   0  0  0

+    1.7939    1.1731   -0.9254 C   0  0  0

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+   -1.1384   -0.6630   -0.1955 C   0  0  0

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+    2.9734   -1.1514    0.0264 C   0  0  0

+   -2.5900   -0.4703   -0.0575 C   0  0  0

+    3.7433   -0.1742   -0.5799 C   0  0  0

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+   -3.1166    0.8180    0.0841 C   0  0  0

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+    7.4491   -0.0130    0.3705 C   0  0  0

+   -6.6650    0.0707    0.3310 O   0  0  0

+    8.1576    0.5461    1.6059 C   0  0  0

+   -6.8855    1.4776    0.4493 C   0  0  0

+    1.4118    2.1277    0.0000 H   0  0  0

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+   -3.0601   -2.5275    0.0000 H   0  0  0

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+    4.8407   -1.3232    0.0000 H   0  0  0

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+   -5.4378   -2.2014    0.0000 H   0  0  0

+   -4.8700    1.9432    0.0000 H   0  0  0

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+    5.1179    0.8063    0.0000 H   0  0  0

+    7.0592   -0.9645    0.0000 H   0  0  0

+    8.2703   -0.6319    0.0000 H   0  0  0

+    8.7946   -0.2611    0.0000 H   0  0  0

+    8.9648    1.1831    0.0000 H   0  0  0

+    7.5206    1.3533    0.0000 H   0  0  0

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+   -7.0447    2.4935    0.0000 H   0  0  0

+   -7.9014    1.3184    0.0000 H   0  0  0

+  1  2  1  0

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+  7  9  1  0

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+ 19 36  1  0

+ 19 37  1  0

+ 19 38  1  0

+ 20 39  1  0

+ 20 40  1  0

+ 20 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+594-70-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.7285    0.0000    0.0000 C   0  0  0

+   -0.7365    0.0000    0.0000 N   0  3  0

+    1.2386   -0.7212    1.2492 C   0  0  0

+    1.2385   -0.7212   -1.2493 C   0  0  0

+    1.2385    1.4425    0.0000 C   0  0  0

+   -1.3455   -1.0548    0.0000 O   0  0  0

+   -1.3455    1.0548    0.0000 O   0  5  0

+    0.4928   -1.2487    0.0000 H   0  0  0

+    1.7661   -1.4670    0.0000 H   0  0  0

+    1.9844   -0.1937    0.0000 H   0  0  0

+    0.4927   -1.2486    0.0000 H   0  0  0

+    1.7659   -1.4670    0.0000 H   0  0  0

+    1.9843   -0.1938    0.0000 H   0  0  0

+    2.0997    1.1380    0.0000 H   0  0  0

+    1.5430    2.3037    0.0000 H   0  0  0

+    0.3773    1.7470    0.0000 H   0  0  0

+  2  1  1  0

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+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  5 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+57333-96-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 74 76                          1 V2000

+    0.8912   -1.7730   -0.0606 C   0  0  1

+   -0.1741   -1.7610    1.0721 C   0  0  2

+    2.1603   -1.3326    0.6524 C   0  0  2

+    0.8664   -3.1460   -0.6902 C   0  0  0

+    0.5164   -0.7337   -1.1190 C   0  0  0

+   -1.4964   -1.8816    0.3749 C   0  0  0

+    0.1235   -0.4199    1.7466 C   0  0  0

+    1.6777   -0.3960    1.7909 C   0  0  0

+    3.0742   -0.5718   -0.3103 C   0  0  1

+   -0.4737   -3.2920   -1.4307 C   0  0  0

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+   -4.7011   -0.2102   -0.0750 C   0  0  0

+    6.2771    1.4772    0.2968 C   0  0  2

+   -4.9180    0.5141    1.1948 C   0  0  0

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+   -4.8896   -0.1132    2.3706 C   0  0  0

+   -5.7084    1.6695   -1.3238 C   0  0  2

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+   -6.3018    3.1831    0.0000 H   0  0  0

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+  1  2  1  0

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+ 28 71  1  0

+ 28 72  1  0

+ 29 73  1  0

+ 30 74  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97467-07-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 33                          1 V2000

+   -8.6337   -0.3536    0.0479 Cl  0  0  0

+   -9.5853    0.6224    0.0820 O   0  0  0

+   -7.6506   -0.0615    0.9465 O   0  0  0

+   -9.2002   -1.5520    0.3675 O   0  0  0

+   -7.9981   -0.4364   -1.4399 O   0  0  0

+    5.6928    0.0643   -0.1026 C   0  0  0

+    4.6654    1.1181   -0.0658 C   0  0  0

+    6.8998    0.1412    0.7983 C   0  0  0

+    5.5650   -0.9884   -0.9401 C   0  0  0

+    3.3443    0.8001    0.2629 C   0  0  0

+    5.0072    2.4432   -0.3539 C   0  0  0

+    7.3139   -1.2685    1.2186 C   0  0  0

+    6.6049   -2.0175   -0.9517 C   0  0  0

+    2.3876    1.7929    0.2957 C   0  0  0

+    4.0395    3.4246   -0.3169 C   0  0  0

+    7.4161   -2.1384    0.0489 N   0  3  0

+    2.7325    3.1010    0.0043 C   0  0  0

+    8.4543   -3.1713    0.0113 C   0  0  0

+    7.8940    0.3549    0.0000 H   0  0  0

+    6.7603    1.1484    0.0000 H   0  0  0

+    4.6046   -1.3226    0.0000 H   0  0  0

+    3.0595   -0.1761    0.0000 H   0  0  0

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+    4.3155    4.4033    0.0000 H   0  0  0

+    2.0189    3.8254    0.0000 H   0  0  0

+    7.7371   -3.8922    0.0000 H   0  0  0

+    9.1752   -3.8885    0.0000 H   0  0  0

+    9.1715   -2.4504    0.0000 H   0  0  0

+   -6.9898   -0.5678    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  2  0

+  1  4  2  0

+  1  5  1  0

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+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+  5 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+66-75-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+    0.7537   -0.3345    0.1465 C   0  0  0

+   -0.5800   -0.0810    0.5001 N   0  0  0

+    1.7543   -0.4011    1.1228 C   0  0  0

+    1.1125   -0.5309   -1.1785 C   0  0  0

+   -0.9991    1.1062   -0.2568 C   0  0  0

+   -1.3732   -1.2078   -0.0088 C   0  0  0

+    3.0035   -0.6429    0.7474 N   0  0  0

+    1.4515   -0.2209    2.4323 O   0  0  0

+    2.3826   -0.7681   -1.4754 N   0  0  0

+   -0.6500    2.3667    0.5371 C   0  0  0

+   -2.8466   -0.9949    0.3441 C   0  0  0

+    3.3040   -0.8190   -0.5292 C   0  0  0

+   -1.1644    3.8237   -0.3920 Cl  0  0  0

+   -3.8201   -2.3780   -0.2806 Cl  0  0  0

+    4.5916   -1.0638   -0.8755 O   0  0  0

+    0.7868   -1.4436    0.0000 H   0  0  0

+   -1.8040    1.6458    0.0000 H   0  0  0

+   -1.7648    0.5122    0.0000 H   0  0  0

+   -1.6597   -2.1335    0.0000 H   0  0  0

+   -0.5035   -1.6352    0.0000 H   0  0  0

+    0.6188    0.2747    0.0000 H   0  0  0

+    0.1549    1.8271    0.0000 H   0  0  0

+    0.1157    2.9607    0.0000 H   0  0  0

+   -2.5601   -0.0692    0.0000 H   0  0  0

+   -3.7163   -0.5676    0.0000 H   0  0  0

+    5.5436   -1.2448    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  5  1  0

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+  8 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2444-36-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.1379   -0.3279   -1.0379 C   0  0  0

+   -2.1078   -0.5158    0.1001 C   0  0  0

+    0.2707   -0.5021   -0.5314 C   0  0  0

+   -1.6973   -0.7655    1.2087 O   0  0  0

+   -3.4277   -0.4057   -0.1178 O   0  0  0

+    0.9750    0.5896   -0.0564 C   0  0  0

+    0.8572   -1.7539   -0.5361 C   0  0  0

+    0.2365    2.1607   -0.0435 Cl  0  0  0

+    2.2681    0.4288    0.4090 C   0  0  0

+    2.1489   -1.9139   -0.0712 C   0  0  0

+    2.8553   -0.8222    0.3989 C   0  0  0

+   -0.6339    0.5094    0.0000 H   0  0  0

+   -1.6979    0.4730    0.0000 H   0  0  0

+   -4.4016   -0.3245    0.0000 H   0  0  0

+    0.2831   -2.5448    0.0000 H   0  0  0

+    2.8422    1.2197    0.0000 H   0  0  0

+    2.5622   -2.7995    0.0000 H   0  0  0

+    3.8304   -0.8883    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  2  0

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+ 10  7  2  0

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+ 10 11  1  0

+  1 12  1  0

+  1 13  1  0

+  5 14  1  0

+  7 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6088-51-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+    0.6484   -2.5531   -0.7938 S   0  0  0

+   -0.6484   -2.5531    0.7939 S   0  0  0

+    1.7922   -1.3260   -0.2546 C   0  0  0

+   -1.7923   -1.3262    0.2545 C   0  0  0

+    2.8686   -0.9973   -1.0529 C   0  0  0

+    1.5967   -0.6889    0.9787 C   0  0  0

+   -2.8687   -0.9976    1.0528 C   0  0  0

+   -1.5969   -0.6892   -0.9788 C   0  0  0

+    3.7776   -0.0189   -0.6194 C   0  0  0

+    2.4630    0.2605    1.4184 C   0  0  0

+   -3.7776   -0.0190    0.6194 C   0  0  0

+   -2.4631    0.2604   -1.4184 C   0  0  0

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+    4.8866    0.3420   -1.4056 C   0  0  0

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+   -4.8867    0.3419    1.4055 C   0  0  0

+    4.4848    1.5940    1.0639 C   0  0  0

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+   -5.7498    1.2931    0.9582 C   0  0  0

+    5.5508    1.9206    0.2752 C   0  0  0

+   -5.5506    1.9208   -0.2751 C   0  0  0

+    6.4303    2.8682    0.6951 O   0  0  0

+   -6.4302    2.8682   -0.6951 O   0  0  0

+    3.3328   -1.7389    0.0000 H   0  0  0

+    0.7430   -0.4971    0.0000 H   0  0  0

+   -3.3329   -1.7392    0.0000 H   0  0  0

+   -0.7432   -0.4975    0.0000 H   0  0  0

+    1.9908    0.9971    0.0000 H   0  0  0

+   -1.9907    0.9968    0.0000 H   0  0  0

+    5.3618   -0.3926    0.0000 H   0  0  0

+   -5.3620   -0.3927    0.0000 H   0  0  0

+    4.0205    2.3356    0.0000 H   0  0  0

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+   -4.0202    2.3359    0.0000 H   0  0  0

+   -6.6046    1.1066    0.0000 H   0  0  0

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+  2  1  1  0

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+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 23 37  1  0

+ 24 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+326-61-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -1.9992    0.6374    0.1077 C   0  0  0

+   -2.3596   -0.7020   -0.0169 C   0  0  0

+   -0.6853    1.0204   -0.1082 C   0  0  0

+   -3.1093    1.3588    0.4400 O   0  0  0

+   -1.4025   -1.6445   -0.3562 C   0  0  0

+   -3.6945   -0.8206    0.2424 O   0  0  0

+    0.2643    0.0746   -0.4465 C   0  0  0

+   -4.2286    0.5123    0.1177 C   0  0  0

+   -0.0935   -1.2551   -0.5703 C   0  0  0

+    1.6928    0.4938   -0.6808 C   0  0  0

+    2.5593   -0.1927    0.2606 O   0  0  0

+    3.8832    0.0272    0.2375 C   0  0  0

+    4.7825   -0.6853    1.2146 C   0  0  0

+    4.3539    0.7964   -0.5666 O   0  0  0

+   -0.4362    1.9966    0.0000 H   0  0  0

+   -1.6462   -2.6220    0.0000 H   0  0  0

+   -4.7626    1.3666    0.0000 H   0  0  0

+   -5.1268    0.0561    0.0000 H   0  0  0

+    0.6282   -1.9580    0.0000 H   0  0  0

+    2.4661    1.1395    0.0000 H   0  0  0

+    1.2182    1.3824    0.0000 H   0  0  0

+    4.1569   -1.4749    0.0000 H   0  0  0

+    5.5721   -1.3109    0.0000 H   0  0  0

+    5.4081    0.1043    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  3  7  2  0

+  4  8  1  0

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+  3 15  1  0

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+  8 17  1  0

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+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1066-33-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  8                          1 V2000

+   -1.8545    0.0363   -0.0242 C   0  0  0

+   -2.6428   -0.9683    0.3993 O   0  0  0

+   -0.7188   -0.2356   -0.6921 O   0  0  0

+   -2.1708    1.1887    0.1920 O   0  0  0

+    7.9080   -0.0138    0.1359 N   0  0  0

+   -3.1961   -1.6734    0.0000 H   0  0  0

+    0.1528   -0.4443    0.0000 H   0  0  0

+    7.4599    0.7624    0.0000 H   0  0  0

+    7.4599   -0.7900    0.0000 H   0  0  0

+    8.8043   -0.0138    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  5  9  1  0

+  5 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+117760-95-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -2.8772   -0.2896   -0.5474 C   0  0  0

+   -3.9283    0.4882   -0.0665 C   0  0  0

+   -1.9123   -1.2568    0.5653 S   0  0  0

+   -2.5951   -0.3045   -1.9120 C   0  0  0

+   -4.6812    1.2435   -0.9421 C   0  0  0

+   -4.2366    0.5046    1.3810 N   0  3  0

+   -0.4720   -2.3219   -0.0973 S   0  0  0

+   -3.3571    0.4501   -2.7797 C   0  0  0

+   -4.3937    1.2294   -2.2957 C   0  0  0

+   -5.1558    1.1850    1.8003 O   0  0  0

+   -3.4629   -0.2706    2.2785 O   0  5  0

+    1.1025   -1.6588   -0.2083 C   0  0  0

+    1.3341   -0.3368    0.1862 C   0  0  0

+    2.4116   -2.6269   -0.8106 Cl  0  0  0

+    2.6395    0.1614    0.2290 C   0  0  0

+    0.0003    0.6850    0.6227 Cl  0  0  0

+    2.8754    1.4765   -0.0342 C   0  0  0

+    3.9600   -0.8965    0.6175 Cl  0  0  0

+    4.4616    2.1391    0.2074 Cl  0  0  0

+    1.5898    2.4904   -0.6112 Cl  0  0  0

+   -1.6767   -0.7109    0.0000 H   0  0  0

+   -5.5991    1.6512    0.0000 H   0  0  0

+   -2.7005    1.2101    0.0000 H   0  0  0

+   -4.0523    2.1739    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  6 11  1  0

+  7 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+ 13 15  1  0

+ 13 16  1  0

+ 15 17  2  0

+ 15 18  1  0

+ 17 19  1  0

+ 17 20  1  0

+  8  9  1  0

+  4 21  1  0

+  5 22  1  0

+  8 23  1  0

+  9 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-92-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    1.2253    0.2006   -0.0033 C   0  0  0

+    0.0069   -0.4818   -0.0026 C   0  0  0

+    1.2363    1.5967   -0.0014 C   0  0  0

+    2.4969   -0.5513    0.0002 C   0  0  0

+   -1.1765    0.2265   -0.0002 C   0  0  0

+    0.0450    2.2926    0.0011 C   0  0  0

+    3.6705    0.1100   -0.0004 O   0  0  0

+    2.4842   -1.7660    0.0036 O   0  0  0

+   -1.1584    1.6103    0.0017 C   0  0  0

+   -2.4689   -0.4950    0.0000 N   0  3  0

+   -3.5148    0.1291    0.0022 O   0  0  0

+   -2.4864   -1.7129   -0.0020 O   0  5  0

+   -0.0080   -1.5178    0.0000 H   0  0  0

+    2.1370    2.1089    0.0000 H   0  0  0

+    0.0517    3.3287    0.0000 H   0  0  0

+    4.5732    0.6186    0.0000 H   0  0  0

+   -2.0503    2.1377    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+  6  9  2  0

+  2 13  1  0

+  3 14  1  0

+  6 15  1  0

+  7 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24777-14-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 47                          1 V2000

+   -5.3724   -1.2591   -0.9638 O   0  0  0

+   -4.5182   -2.1964   -1.6224 C   0  0  0

+   -4.5638   -0.3767   -0.3180 C   0  0  0

+   -3.1907   -0.5139   -0.3945 C   0  0  0

+   -5.1196    0.6693    0.4161 C   0  0  0

+   -2.3632    0.3943    0.2695 C   0  0  0

+   -6.4701    0.8057    0.4866 O   0  0  0

+   -4.2977    1.5711    1.0754 C   0  0  0

+   -0.8944    0.2524    0.1906 C   0  0  0

+   -2.9265    1.4366    1.0075 C   0  0  0

+   -0.0388    1.2423    0.0723 N   0  0  0

+   -0.2096   -0.9280    0.2349 N   0  0  0

+    1.2113    0.7534    0.0299 C   0  0  0

+    1.1291   -0.6249    0.1315 C   0  0  0

+    2.4557    1.5471   -0.0985 C   0  0  0

+    2.2543   -1.5800    0.1326 C   0  0  0

+    2.5593    2.5326   -1.0795 C   0  0  0

+    3.5262    1.3153    0.7651 C   0  0  0

+    2.3937   -2.4990    1.1752 C   0  0  0

+    3.1820   -1.5729   -0.9121 C   0  0  0

+    3.7209    3.2690   -1.1939 C   0  0  0

+    4.6823    2.0580    0.6409 C   0  0  0

+    3.4479   -3.3886    1.1697 C   0  0  0

+    4.2309   -2.4681   -0.9045 C   0  0  0

+    4.7810    3.0310   -0.3379 C   0  0  0

+    4.3660   -3.3721    0.1348 C   0  0  0

+   -5.2435   -2.8574    0.0000 H   0  0  0

+   -3.8572   -2.9217    0.0000 H   0  0  0

+   -3.7929   -1.5354    0.0000 H   0  0  0

+   -2.8394   -1.4302    0.0000 H   0  0  0

+   -7.4464    0.9043    0.0000 H   0  0  0

+   -4.6498    2.4871    0.0000 H   0  0  0

+   -2.3834    2.2539    0.0000 H   0  0  0

+   -0.6019   -1.8275    0.0000 H   0  0  0

+    1.7254    3.0499    0.0000 H   0  0  0

+    3.7008    0.3496    0.0000 H   0  0  0

+    1.5374   -2.9782    0.0000 H   0  0  0

+    3.5180   -0.6509    0.0000 H   0  0  0

+    3.5529    4.2358    0.0000 H   0  0  0

+    5.5187    1.5447    0.0000 H   0  0  0

+    3.1193   -4.3133    0.0000 H   0  0  0

+    5.0891   -1.9922    0.0000 H   0  0  0

+    5.5771    3.6047    0.0000 H   0  0  0

+    5.1151   -4.0060    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  5  1  0

+  8  5  2  0

+  9  6  1  0

+ 10  6  2  0

+ 11  9  2  0

+ 12  9  1  0

+ 13 11  1  0

+ 14 12  1  0

+ 15 13  1  0

+ 16 14  1  0

+ 17 15  2  0

+ 18 15  1  0

+ 19 16  2  0

+ 20 16  1  0

+ 21 17  1  0

+ 22 18  2  0

+ 23 19  1  0

+ 24 20  2  0

+ 25 21  2  0

+ 26 23  2  0

+  8 10  1  0

+ 13 14  2  0

+ 22 25  1  0

+ 24 26  1  0

+  2 27  1  0

+  2 28  1  0

+  2 29  1  0

+  4 30  1  0

+  7 31  1  0

+  8 32  1  0

+ 10 33  1  0

+ 12 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+ 19 37  1  0

+ 20 38  1  0

+ 21 39  1  0

+ 22 40  1  0

+ 23 41  1  0

+ 24 42  1  0

+ 25 43  1  0

+ 26 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+611-09-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.6369    0.2682    0.0041 C   0  0  0

+   -0.9013   -1.1110    0.0026 C   0  0  0

+    0.6779    0.7335    0.0030 C   0  0  0

+   -1.9455    0.9481    0.0007 C   0  0  0

+   -2.2780   -1.3234    0.0036 N   0  0  0

+    0.1650   -2.0008    0.0004 C   0  0  0

+    1.7224   -0.1684    0.0005 C   0  0  0

+   -2.9544   -0.1618   -0.0028 C   0  0  0

+   -2.1591    2.1427    0.0011 O   0  0  0

+    1.4643   -1.5292   -0.0002 C   0  0  0

+    3.1201    0.3190   -0.0012 N   0  3  0

+   -4.1608   -0.0344   -0.0058 O   0  0  0

+    4.0424   -0.4765   -0.0034 O   0  0  0

+    3.3478    1.5155   -0.0002 O   0  5  0

+    0.8701    1.7544    0.0000 H   0  0  0

+   -2.7254   -2.2609    0.0000 H   0  0  0

+   -0.0144   -3.0240    0.0000 H   0  0  0

+    2.2554   -2.2024    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  6 10  2  0

+  7 11  1  0

+  8 12  2  0

+ 11 13  2  0

+ 11 14  1  0

+  5  8  1  0

+  7 10  1  0

+  3 15  1  0

+  5 16  1  0

+  6 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64099-26-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.1754    0.2741   -0.0059 C   0  0  0

+   -1.1860    1.2630   -0.0122 C   0  0  0

+    1.1618    0.7280   -0.0396 C   0  0  0

+   -0.7098   -1.0772    0.0412 C   0  0  0

+   -2.6755    0.3040    0.0361 S   0  0  0

+   -0.8890    2.6090   -0.0493 C   0  0  0

+    1.4346    2.0599   -0.0760 C   0  0  0

+    2.2720   -0.2511   -0.0348 N   0  3  0

+   -1.9966   -1.2631    0.0721 N   0  0  0

+    0.1329   -2.1431    0.0525 O   0  0  0

+    0.4204    3.0100   -0.0813 C   0  0  0

+    3.2400   -0.0706    0.6821 O   0  0  0

+    2.2175   -1.2372   -0.7476 O   0  5  0

+   -0.6837   -3.3148    0.1006 C   0  0  0

+   -1.6549    3.3159    0.0000 H   0  0  0

+    2.4278    2.3759    0.0000 H   0  0  0

+    0.6558    4.0254    0.0000 H   0  0  0

+   -1.5388   -2.7189    0.0000 H   0  0  0

+   -1.2796   -4.1699    0.0000 H   0  0  0

+    0.1714   -3.9107    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  6 11  2  0

+  8 12  2  0

+  8 13  1  0

+ 10 14  1  0

+  5  9  1  0

+  7 11  1  0

+  6 15  1  0

+  7 16  1  0

+ 11 17  1  0

+ 14 18  1  0

+ 14 19  1  0

+ 14 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112725-15-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+   -0.1536    0.2275   -0.0635 C   0  0  0

+   -1.3231    1.1599    0.1210 C   0  0  0

+    1.2510    0.7286    0.1535 C   0  0  0

+   -0.3422   -0.9224   -0.3804 O   0  0  0

+   -2.5697    0.4383   -0.1465 N   0  0  0

+    2.1922   -0.3513   -0.0841 O   0  0  0

+   -3.1810   -0.1707    0.8124 N   0  0  0

+   -3.1221    0.4085   -1.5030 C   0  0  0

+    3.5100   -0.1348    0.0508 C   0  0  0

+   -4.2174   -0.7706    0.5900 O   0  0  0

+    4.4868   -1.2555   -0.1959 C   0  0  0

+    3.9131    0.9586    0.3700 O   0  0  0

+   -0.6064    1.8596    0.0000 H   0  0  0

+   -1.9285    1.9578    0.0000 H   0  0  0

+    2.0821    1.2876    0.0000 H   0  0  0

+    0.7997    1.6228    0.0000 H   0  0  0

+   -3.1761    1.4086    0.0000 H   0  0  0

+   -4.1222    0.3545    0.0000 H   0  0  0

+   -3.0681   -0.5916    0.0000 H   0  0  0

+    3.7317   -1.9136    0.0000 H   0  0  0

+    5.1449   -2.0106    0.0000 H   0  0  0

+    5.2419   -0.5974    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  5  8  1  0

+  6  9  1  0

+  7 10  2  0

+  9 11  1  0

+  9 12  2  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  3 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55-98-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+   -2.9758   -0.7328    0.0062 O   0  0  0

+   -4.2764    0.0575    0.0148 S   0  0  0

+   -1.9124    0.2216    0.0166 C   0  0  0

+   -4.6296    0.2915   -1.7490 C   0  0  0

+   -5.1914   -0.8481    0.6164 O   0  0  0

+   -3.8999    1.2770    0.6397 O   0  0  0

+   -0.5693   -0.5111    0.0086 C   0  0  0

+    0.5693    0.5108    0.0198 C   0  0  0

+    1.9124   -0.2220    0.0118 C   0  0  0

+    2.9758    0.7325    0.0222 O   0  0  0

+    4.2764   -0.0579    0.0136 S   0  0  0

+    4.6296   -0.2531   -1.7550 C   0  0  0

+    5.1914    0.8344    0.6348 O   0  0  0

+    3.8999   -1.2907    0.6115 O   0  0  0

+   -1.2961    1.0983    0.0000 H   0  0  0

+   -2.7138    0.9331    0.0000 H   0  0  0

+   -4.0377    1.1849    0.0000 H   0  0  0

+   -5.5230    0.8834    0.0000 H   0  0  0

+   -5.2215   -0.6019    0.0000 H   0  0  0

+   -1.1856   -1.3878    0.0000 H   0  0  0

+    0.2321   -1.2226    0.0000 H   0  0  0

+    1.1856    1.3875    0.0000 H   0  0  0

+   -0.2321    1.2223    0.0000 H   0  0  0

+    1.2961   -1.0987    0.0000 H   0  0  0

+    2.7138   -0.9335    0.0000 H   0  0  0

+    4.1112   -1.1910    0.0000 H   0  0  0

+    5.5675   -0.7715    0.0000 H   0  0  0

+    5.1480    0.6848    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  2  6  2  0

+  3  7  1  0

+  7  8  1  0

+  8  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 11 13  2  0

+ 11 14  2  0

+  3 15  1  0

+  3 16  1  0

+  4 17  1  0

+  4 18  1  0

+  4 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  9 24  1  0

+  9 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+ 12 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+139953-97-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 38                          1 V2000

+   -0.0612   -0.3220   -0.2058 C   0  0  0

+   -1.2875    0.2474    0.1859 C   0  0  0

+    1.1065    0.3003    0.1036 C   0  0  0

+   -2.4568   -0.3757   -0.1240 C   0  0  0

+    2.3385   -0.2718   -0.2899 C   0  0  0

+   -3.6841    0.1941    0.2680 C   0  0  0

+    3.4943    0.3442    0.0163 C   0  0  0

+   -4.8500   -0.4273   -0.0410 C   0  0  0

+    4.6728   -0.2031   -0.3601 O   0  0  0

+   -6.1231    0.1639    0.3657 C   0  0  0

+    5.7019    0.6728    0.1044 C   0  0  0

+   -7.2709   -0.4478    0.0616 C   0  0  0

+    7.0683    0.1089   -0.2907 C   0  0  0

+   -8.5837    0.1619    0.4809 C   0  0  0

+    8.1702    1.0466    0.2067 C   0  0  0

+    7.2393   -1.1818    0.2985 O   0  0  0

+   -9.4318    0.4494   -0.7596 C   0  0  0

+   -0.0336   -1.3253    0.0000 H   0  0  0

+   -1.3150    1.2507    0.0000 H   0  0  0

+    1.0790    1.3036    0.0000 H   0  0  0

+   -2.4292   -1.3790    0.0000 H   0  0  0

+    2.3661   -1.2751    0.0000 H   0  0  0

+   -3.7117    1.1974    0.0000 H   0  0  0

+    3.4668    1.3475    0.0000 H   0  0  0

+   -4.8224   -1.4306    0.0000 H   0  0  0

+   -6.1506    1.1672    0.0000 H   0  0  0

+    6.2260    1.5287    0.0000 H   0  0  0

+    4.9392    1.3251    0.0000 H   0  0  0

+   -7.2434   -1.4511    0.0000 H   0  0  0

+    8.0051   -0.2512    0.0000 H   0  0  0

+   -7.7838    0.7680    0.0000 H   0  0  0

+   -8.7444    1.1526    0.0000 H   0  0  0

+    8.8206    0.2823    0.0000 H   0  0  0

+    8.9345    1.6970    0.0000 H   0  0  0

+    7.5198    1.8109    0.0000 H   0  0  0

+    7.3711   -2.1767    0.0000 H   0  0  0

+   -9.1096    1.3999    0.0000 H   0  0  0

+  -10.3823    0.7716    0.0000 H   0  0  0

+   -9.7540   -0.5011    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  2  0

+  3  5  1  0

+  4  6  1  0

+  5  7  2  0

+  6  8  2  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+ 10 12  2  0

+ 11 13  1  0

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+ 13 16  1  0

+ 14 17  1  0

+  1 18  1  0

+  2 19  1  0

+  3 20  1  0

+  4 21  1  0

+  5 22  1  0

+  6 23  1  0

+  7 24  1  0

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+ 15 34  1  0

+ 15 35  1  0

+ 16 36  1  0

+ 17 37  1  0

+ 17 38  1  0

+ 17 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1467-79-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.5242    0.0000   -0.0016 N   0  0  0

+   -0.8308    0.0000   -0.0004 C   0  0  0

+    1.2567    1.2687    0.0008 C   0  0  0

+    1.2567   -1.2687    0.0008 C   0  0  0

+   -1.9668    0.0000    0.0006 N   0  0  0

+    2.1725    0.7399    0.0000 H   0  0  0

+    1.7855    2.1845    0.0000 H   0  0  0

+    0.3409    1.7975    0.0000 H   0  0  0

+    0.3409   -1.7975    0.0000 H   0  0  0

+    1.7855   -2.1845    0.0000 H   0  0  0

+    2.1725   -0.7399    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  3  0

+  3  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6422-86-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 66 66                          1 V2000

+    1.3816    1.6950    0.1226 C   0  0  0

+    2.8553    1.6950    0.2529 C   0  0  0

+    0.6862    2.9041    0.0613 C   0  0  0

+    0.6870    0.4862    0.0552 C   0  0  0

+    3.5261    0.5285    0.3120 O   0  0  0

+    3.4601    2.7467    0.3065 O   0  0  0

+   -0.6863    2.9041   -0.0600 C   0  0  0

+   -0.6860    0.4862   -0.0662 C   0  0  0

+    4.9725    0.5285    0.4399 C   0  0  0

+   -1.3817    1.6950   -0.1216 C   0  0  0

+    5.4805   -0.9140    0.4847 C   0  0  0

+   -2.8553    1.6950   -0.2518 C   0  0  0

+    7.0045   -0.9140    0.6194 C   0  0  0

+    4.8625   -1.6353    1.6841 C   0  0  0

+   -3.5262    0.5286   -0.3112 O   0  0  0

+   -3.4602    2.7468   -0.3051 O   0  0  0

+    7.6239   -1.6064   -0.5963 C   0  0  0

+    4.1252   -2.8864    1.2023 C   0  0  0

+   -4.9725    0.5286   -0.4390 C   0  0  0

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+   -7.0046   -0.9138   -0.6187 C   0  0  0

+   -4.8626   -1.6349   -1.6837 C   0  0  0

+   -7.6240   -1.6065    0.5969 C   0  0  0

+   -4.1253   -2.8861   -1.2023 C   0  0  0

+   -9.1489   -1.5121    0.5156 C   0  0  0

+   -9.7682   -2.2047    1.7311 C   0  0  0

+    1.2100    3.8096    0.0000 H   0  0  0

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+   -5.0265   -3.4172    0.0000 H   0  0  0

+   -3.5942   -3.7873    0.0000 H   0  0  0

+   -3.2241   -2.3550    0.0000 H   0  0  0

+   -8.8554   -0.5081    0.0000 H   0  0  0

+  -10.0634   -1.0042    0.0000 H   0  0  0

+  -10.5480   -1.5074    0.0000 H   0  0  0

+  -10.4655   -2.9845    0.0000 H   0  0  0

+   -8.9884   -2.9020    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 24 26  1  0

+ 25 27  1  0

+ 27 28  1  0

+  8 10  2  0

+  3 29  1  0

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+  8 32  1  0

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+ 27 62  1  0

+ 27 63  1  0

+ 28 64  1  0

+ 28 65  1  0

+ 28 66  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+103554-58-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 44                          1 V2000

+    0.4774    0.0254   -0.5057 N   0  0  0

+    1.0606   -1.2172   -0.3202 C   0  0  0

+    1.1936    1.1976   -0.3275 C   0  0  0

+   -0.8172    0.0956   -0.8739 C   0  0  0

+    2.2928   -1.3326    0.3443 C   0  0  0

+    0.4318   -2.3657   -0.7899 C   0  0  0

+    2.4308    1.1811    0.3376 C   0  0  0

+    0.6951    2.4052   -0.8052 C   0  0  0

+   -1.7827    0.1519    0.0647 N   0  0  0

+   -1.1139    0.1082   -2.0526 O   0  0  0

+    2.9576   -0.1072    0.8302 C   0  0  0

+    2.8726   -2.5873    0.5343 C   0  0  0

+    1.0167   -3.5991   -0.5977 C   0  0  0

+    3.1445    2.3657    0.5209 C   0  0  0

+    1.4117    3.5681   -0.6198 C   0  0  0

+   -3.1899    0.2282   -0.3356 C   0  0  0

+    3.8974   -0.1567    1.6023 O   0  0  0

+    2.2316   -3.7117    0.0626 C   0  0  0

+    2.6312    3.5508    0.0415 C   0  0  0

+   -4.0730    0.2809    0.9127 C   0  0  0

+   -5.4840    0.3574    0.5113 N   0  0  0

+   -5.8057   -0.9165   -0.1457 C   0  0  0

+   -6.2732    0.4049    1.7494 C   0  0  0

+   -0.5476   -2.3372    0.0000 H   0  0  0

+   -0.2816    2.4839    0.0000 H   0  0  0

+   -1.7277    1.1302    0.0000 H   0  0  0

+    3.8515   -2.6291    0.0000 H   0  0  0

+    0.4552   -4.4021    0.0000 H   0  0  0

+    4.1222    2.3003    0.0000 H   0  0  0

+    0.9401    4.4270    0.0000 H   0  0  0

+   -3.7280   -0.5906    0.0000 H   0  0  0

+   -2.7482   -0.6464    0.0000 H   0  0  0

+    2.6842   -4.5808    0.0000 H   0  0  0

+    3.1748    4.3660    0.0000 H   0  0  0

+   -3.5349    1.0997    0.0000 H   0  0  0

+   -4.5147    1.1555    0.0000 H   0  0  0

+   -6.7557   -0.6766    0.0000 H   0  0  0

+   -6.0456   -1.8665    0.0000 H   0  0  0

+   -4.8557   -1.1564    0.0000 H   0  0  0

+   -6.2143    1.3830    0.0000 H   0  0  0

+   -7.2513    0.4638    0.0000 H   0  0  0

+   -6.3321   -0.5732    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  1  0

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+ 11 17  2  0

+ 12 18  2  0

+ 14 19  2  0

+ 16 20  1  0

+ 20 21  1  0

+ 21 22  1  0

+ 21 23  1  0

+  7 11  1  0

+ 13 18  1  0

+ 15 19  1  0

+  6 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 12 27  1  0

+ 13 28  1  0

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+ 15 30  1  0

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+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

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+ 22 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+ 23 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99-35-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.6747   -1.2065   -0.0035 C   0  0  0

+   -0.7073   -1.1877   -0.0026 C   0  0  0

+    1.3822   -0.0187   -0.0024 C   0  0  0

+    1.3973   -2.4983    0.0005 N   0  3  0

+   -1.3822    0.0189   -0.0005 C   0  0  0

+    0.7075    1.1876   -0.0003 C   0  0  0

+    2.6152   -2.5149   -0.0003 O   0  0  0

+    0.7740   -3.5448    0.0045 O   0  5  0

+   -0.6749    1.2064    0.0006 C   0  0  0

+   -2.8623    0.0391   -0.0001 N   0  3  0

+    1.4650    2.4593    0.0004 N   0  3  0

+   -3.4569    1.1021    0.0018 O   0  0  0

+   -3.4856   -1.0074   -0.0015 O   0  5  0

+    0.8704    3.5223    0.0023 O   0  0  0

+    2.6829    2.4427   -0.0008 O   0  5  0

+   -1.2378   -2.0783    0.0000 H   0  0  0

+    2.4187   -0.0328    0.0000 H   0  0  0

+   -1.1810    2.1111    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

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+  5 10  1  0

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+ 10 12  2  0

+ 10 13  1  0

+ 11 14  2  0

+ 11 15  1  0

+  6  9  1  0

+  2 16  1  0

+  3 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-30-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+    1.1243   -0.0976   -0.0017 C   0  0  0

+    0.0000   -0.8196   -0.0013 O   0  0  0

+    0.7712    1.3739   -0.0006 C   0  0  0

+    2.2453   -0.5482    0.0017 O   0  0  0

+   -1.1243   -0.0976    0.0001 C   0  0  0

+   -0.7712    1.3739    0.0007 C   0  0  0

+   -2.2453   -0.5482    0.0007 O   0  0  0

+    1.7610    1.5306    0.0000 H   0  0  0

+    0.6926    2.3729    0.0000 H   0  0  0

+   -0.6926    2.3729    0.0000 H   0  0  0

+   -1.7610    1.5306    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  2  0

+  5  6  1  0

+  3  8  1  0

+  3  9  1  0

+  6 10  1  0

+  6 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1571-08-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    2.1197    0.1975    0.0026 C   0  0  0

+    2.7866   -0.9727    0.0038 O   0  0  0

+    2.7327    1.2458   -0.0031 O   0  0  0

+    0.6401    0.2056    0.0020 C   0  0  0

+    4.2386   -0.9807   -0.0017 C   0  0  0

+   -0.0507    1.4187    0.0007 C   0  0  0

+   -0.0643   -1.0000   -0.0031 C   0  0  0

+   -1.4286    1.4274    0.0002 C   0  0  0

+   -1.4417   -0.9935   -0.0037 C   0  0  0

+   -2.1346    0.2210    0.0008 C   0  0  0

+   -3.6087    0.2291    0.0002 C   0  0  0

+   -4.2206   -0.8173    0.0008 O   0  0  0

+    4.2328   -2.0278    0.0000 H   0  0  0

+    5.2857   -0.9865    0.0000 H   0  0  0

+    4.2444    0.0664    0.0000 H   0  0  0

+    0.4784    2.3223    0.0000 H   0  0  0

+    0.4548   -1.9094    0.0000 H   0  0  0

+   -1.9466    2.3374    0.0000 H   0  0  0

+   -1.9697   -1.8977    0.0000 H   0  0  0

+   -4.1272    1.1388    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  1  0

+  6  4  2  0

+  7  4  1  0

+  8  6  1  0

+  9  7  2  0

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+  9 10  1  0

+  5 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3160-37-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -2.0240    0.6468    0.0639 C   0  0  0

+   -2.3341   -0.7147    0.0485 C   0  0  0

+   -0.7055    1.0547    0.0527 C   0  0  0

+   -3.1893    1.3581    0.0835 O   0  0  0

+   -1.3170   -1.6610    0.0216 C   0  0  0

+   -3.6907   -0.8513    0.0643 O   0  0  0

+    0.3199    0.1009    0.0257 C   0  0  0

+   -4.2107    0.4327   -0.3328 C   0  0  0

+    0.0007   -1.2629    0.0103 C   0  0  0

+    1.7238    0.5289    0.0140 C   0  0  0

+    2.7143   -0.3962   -0.0122 C   0  0  0

+    4.0609    0.0143   -0.0234 C   0  0  0

+    5.1620   -1.0142   -0.0525 C   0  0  0

+    4.3352    1.1975   -0.0096 O   0  0  0

+   -0.4741    2.0676    0.0000 H   0  0  0

+   -1.5518   -2.6731    0.0000 H   0  0  0

+   -4.8135    1.2789    0.0000 H   0  0  0

+   -5.1215   -0.0671    0.0000 H   0  0  0

+    0.7583   -1.9739    0.0000 H   0  0  0

+    1.9583    1.5411    0.0000 H   0  0  0

+    2.4798   -1.4084    0.0000 H   0  0  0

+    4.4528   -1.7735    0.0000 H   0  0  0

+    5.9213   -1.7234    0.0000 H   0  0  0

+    5.8712   -0.2549    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

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+ 10 11  2  0

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+  6  8  1  0

+  7  9  1  0

+  3 15  1  0

+  5 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+540-51-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    1.8068    0.4882    0.0000 C   0  0  0

+    0.8119   -0.6742    0.0000 C   0  0  0

+    3.1400   -0.0260    0.0000 O   0  0  0

+   -1.0224    0.0332    0.0000 Br  0  0  0

+    2.3381    1.5053    0.0000 H   0  0  0

+    0.8562    1.1311    0.0000 H   0  0  0

+    0.2806   -1.6913    0.0000 H   0  0  0

+    1.7625   -1.3170    0.0000 H   0  0  0

+    4.2107   -0.4389    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  1  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-27-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+   -1.3215   -0.2534    0.0753 C   0  0  0

+   -2.4798    0.6023    0.0156 C   0  0  0

+    0.0410    0.3003    0.1296 C   0  0  0

+   -1.5469   -1.6144    0.0851 C   0  0  0

+   -3.6847    0.0009   -0.0307 C   0  0  0

+    1.1031   -0.5276    0.1848 N   0  0  0

+    0.2085    1.5051    0.1247 O   0  0  0

+   -3.2732   -1.7314    0.0157 S   0  0  0

+   -5.0244    0.6273   -0.0959 N   0  3  0

+    2.3993   -0.0085    0.1033 C   0  0  0

+   -6.0219   -0.0706   -0.1322 O   0  0  0

+   -5.1291    1.8407   -0.1132 O   0  5  0

+    3.4877   -0.8664    0.0245 C   0  0  0

+    2.5987    1.3661    0.0954 C   0  0  0

+    4.7705   -0.3483   -0.0565 C   0  0  0

+    3.8791    1.8787    0.0144 C   0  0  0

+    4.9641    1.0263   -0.0588 C   0  0  0

+    5.8383   -1.1854   -0.1334 O   0  0  0

+    7.0042   -0.3622   -0.2044 C   0  0  0

+   -2.3899    1.6369    0.0000 H   0  0  0

+   -0.8488   -2.3833    0.0000 H   0  0  0

+    0.9576   -1.5559    0.0000 H   0  0  0

+    3.3409   -1.8945    0.0000 H   0  0  0

+    1.7828    2.0086    0.0000 H   0  0  0

+    4.0266    2.9067    0.0000 H   0  0  0

+    5.9276    1.4139    0.0000 H   0  0  0

+    7.6032   -1.2105    0.0000 H   0  0  0

+    7.8525    0.2368    0.0000 H   0  0  0

+    6.4052    0.4861    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 15 18  1  0

+ 18 19  1  0

+  5  8  1  0

+ 16 17  2  0

+  2 20  1  0

+  4 21  1  0

+  6 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+ 17 26  1  0

+ 19 27  1  0

+ 19 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+555-03-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -2.2246    0.3166   -0.0018 N   0  3  0

+   -3.1445   -0.4818   -0.0026 O   0  5  0

+   -2.4561    1.5124    0.0040 O   0  0  0

+   -0.8256   -0.1663   -0.0019 C   0  0  0

+    0.2171    0.7395   -0.0010 C   0  0  0

+   -0.5634   -1.5241    0.0030 C   0  0  0

+    1.5284    0.2862   -0.0010 C   0  0  0

+    0.7422   -1.9784    0.0030 C   0  0  0

+    2.5561    1.1755    0.0002 O   0  0  0

+    1.7888   -1.0763   -0.0019 C   0  0  0

+    3.7636    0.4113   -0.0002 C   0  0  0

+    0.0201    1.7574    0.0000 H   0  0  0

+   -1.3474   -2.2025    0.0000 H   0  0  0

+    0.9362   -2.9969    0.0000 H   0  0  0

+    2.7679   -1.4174    0.0000 H   0  0  0

+    3.2092   -0.4648    0.0000 H   0  0  0

+    4.6397   -0.1431    0.0000 H   0  0  0

+    4.3180    1.2874    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  6  2  0

+  9  7  1  0

+ 10  7  2  0

+ 11  9  1  0

+  8 10  1  0

+  5 12  1  0

+  6 13  1  0

+  8 14  1  0

+ 10 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+119-26-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.7550    0.4369    0.0074 C   0  0  0

+   -1.1428   -0.8959   -0.0415 C   0  0  0

+    0.5868    0.7636    0.0344 C   0  0  0

+   -1.7785    1.5061    0.0245 N   0  3  0

+   -0.1788   -1.8962   -0.0632 C   0  0  0

+   -2.4987   -1.2298   -0.0694 N   0  0  0

+    1.5435   -0.2344    0.0127 C   0  0  0

+   -1.6250    2.5069   -0.6526 O   0  0  0

+   -2.7740    1.3852    0.7157 O   0  5  0

+    1.1608   -1.5626   -0.0360 C   0  0  0

+   -2.8784   -2.5411   -0.1175 N   0  0  0

+    2.9805    0.1195    0.0417 N   0  3  0

+    3.8244   -0.7586    0.0227 O   0  0  0

+    3.3190    1.2887    0.0847 O   0  5  0

+    0.8770    1.7583    0.0000 H   0  0  0

+   -0.4651   -2.8921    0.0000 H   0  0  0

+   -3.2165   -0.4824    0.0000 H   0  0  0

+    1.8800   -2.3086    0.0000 H   0  0  0

+   -3.8845   -2.7892    0.0000 H   0  0  0

+   -2.1605   -3.2884    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+  7 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+  7 10  1  0

+  3 15  1  0

+  5 16  1  0

+  6 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2648-51-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.7964   -0.7907    0.0000 C   0  0  0

+   -0.3614   -0.1111    0.0000 C   0  0  0

+    2.0249   -0.0931    0.0000 C   0  0  0

+   -0.3489    1.6248    0.0000 Cl  0  0  0

+   -1.8710   -0.9683    0.0000 Cl  0  0  0

+    3.0719   -0.7077    0.0000 O   0  0  0

+    0.7888   -1.8502    0.0000 H   0  0  0

+    2.0325    0.9664    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  2  0

+  1  7  1  0

+  3  8  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+130796-74-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 59 63                          1 V2000

+    4.3108   -0.1150   -0.1417 N   0  0  0

+    3.2639    0.7460   -0.3542 C   0  0  0

+    5.7351    0.2057   -0.2625 C   0  0  2

+    3.7826   -1.3220    0.2081 C   0  0  0

+    2.0960    0.0004   -0.1221 C   0  0  0

+    3.1559    2.0241   -0.7028 N   0  0  0

+    6.4684   -0.9863   -0.6194 O   0  0  0

+    6.2906    0.6114    1.1207 C   0  0  1

+    2.4832   -1.2512    0.2223 N   0  0  0

+    0.8564    0.6458   -0.2708 C   0  0  0

+    1.9730    2.5871   -0.8298 C   0  0  0

+    7.8286   -0.7348   -0.2043 C   0  0  1

+    7.6996   -0.0215    1.1598 C   0  0  1

+    6.4056    2.0342    1.1891 O   0  0  0

+    0.8479    1.9271   -0.6230 N   0  0  0

+   -0.3278   -0.0371   -0.0551 N   0  0  0

+    8.5589   -2.0661   -0.0166 C   0  0  0

+    8.6832    1.0109    1.2524 O   0  0  0

+   -1.6105    0.6524   -0.2150 C   0  0  0

+    8.5994   -2.7668   -1.2614 O   0  0  0

+   -2.7531   -0.3215    0.0799 C   0  0  1

+   -4.0927    0.3985   -0.0870 C   0  0  0

+   -2.6874   -1.4221   -0.8291 O   0  0  0

+   -5.1599   -0.5111    0.1884 O   0  0  0

+   -6.3172    0.1806    0.0250 C   0  0  0

+   -7.5590   -0.4553    0.2291 C   0  0  0

+   -6.2860    1.4988   -0.3329 C   0  0  0

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+   -7.6337   -1.8067    0.6025 C   0  0  0

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+   -8.6794    1.6375   -0.3206 C   0  0  0

+   -9.9925   -0.3485    0.2565 C   0  0  0

+   -8.8505   -2.3875    0.7904 C   0  0  0

+  -10.0267   -1.6601    0.6185 C   0  0  0

+    5.3131    1.1353    0.0000 H   0  0  0

+    4.3179   -2.1913    0.0000 H   0  0  0

+    5.3998    1.1101    0.0000 H   0  0  0

+    1.9290    3.6071    0.0000 H   0  0  0

+    8.7910   -0.3940    0.0000 H   0  0  0

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+   -0.3126   -1.0579    0.0000 H   0  0  0

+    9.5287   -2.3852    0.0000 H   0  0  0

+    9.2115   -1.2810    0.0000 H   0  0  0

+    9.3874    1.7501    0.0000 H   0  0  0

+   -1.0197    1.4850    0.0000 H   0  0  0

+   -2.3637    1.3416    0.0000 H   0  0  0

+    8.6583   -3.7860    0.0000 H   0  0  0

+   -1.8138   -0.7216    0.0000 H   0  0  0

+   -3.5019    1.2311    0.0000 H   0  0  0

+   -4.8459    1.0877    0.0000 H   0  0  0

+   -2.6266   -2.4412    0.0000 H   0  0  0

+   -5.3892    1.9867    0.0000 H   0  0  0

+   -6.7856   -2.3750    0.0000 H   0  0  0

+   -7.4112    3.2413    0.0000 H   0  0  0

+   -9.5283    2.2047    0.0000 H   0  0  0

+  -10.8563    0.1956    0.0000 H   0  0  0

+   -8.9059   -3.4069    0.0000 H   0  0  0

+  -10.9249   -2.1455    0.0000 H   0  0  0

+  1  2  1  0

+  3  1  1  0

+  1  4  1  0

+  2  5  2  0

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+ 28 32  1  0

+ 29 33  2  0

+ 32 34  2  0

+  5  9  1  0

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+ 29 54  1  0

+ 30 55  1  0

+ 31 56  1  0

+ 32 57  1  0

+ 33 58  1  0

+ 34 59  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+491-59-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -1.0913    1.1150   -0.0044 C   0  0  0

+   -0.9149   -0.3398   -0.0028 C   0  0  0

+    0.0205    1.9571   -0.0038 C   0  0  0

+   -2.4013    1.6394   -0.0005 C   0  0  0

+    0.3703   -0.8924   -0.0007 C   0  0  0

+   -2.0633   -1.1637   -0.0029 C   0  0  0

+    1.3025    1.4088   -0.0017 C   0  0  0

+   -3.4647    0.7934    0.0045 C   0  0  0

+    1.4831   -0.0455   -0.0002 C   0  0  0

+    0.5356   -2.2385    0.0012 O   0  0  0

+   -3.3014   -0.5895   -0.0045 C   0  0  0

+   -1.9359   -2.5153   -0.0011 O   0  0  0

+    2.4473    2.2346   -0.0006 C   0  0  0

+   -4.8582    1.3671    0.0085 C   0  0  0

+    2.7972   -0.5673    0.0014 C   0  0  0

+    3.6833    1.6709    0.0018 C   0  0  0

+    3.8593    0.2891    0.0015 C   0  0  0

+    3.0004   -1.9096    0.0033 O   0  0  0

+   -0.1068    2.9952    0.0000 H   0  0  0

+   -2.5531    2.6742    0.0000 H   0  0  0

+    0.6631   -3.2766    0.0000 H   0  0  0

+   -4.1483   -1.2032    0.0000 H   0  0  0

+   -1.8378   -3.5566    0.0000 H   0  0  0

+    2.3444    3.2754    0.0000 H   0  0  0

+   -4.4600    2.3342    0.0000 H   0  0  0

+   -5.8253    1.7653    0.0000 H   0  0  0

+   -5.2564    0.4000    0.0000 H   0  0  0

+    4.5254    2.2911    0.0000 H   0  0  0

+    4.8295   -0.1015    0.0000 H   0  0  0

+    3.1569   -2.9437    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  7  9  1  0

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+ 10 21  1  0

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+ 14 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+519-73-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 37                          1 V2000

+   -0.0005   -0.0361   -0.9112 C   0  0  0

+   -1.2400   -0.7103   -0.3819 C   0  0  0

+    0.0177    1.4032   -0.4653 C   0  0  0

+    1.2207   -0.7419   -0.3806 C   0  0  0

+   -2.1335   -1.2992   -1.2567 C   0  0  0

+   -1.4806   -0.7447    0.9791 C   0  0  0

+    1.2217    2.0655   -0.3169 C   0  0  0

+   -1.1702    2.0630   -0.2100 C   0  0  0

+    2.0533   -1.4269   -1.2454 C   0  0  0

+    1.5112   -0.6996    0.9704 C   0  0  0

+   -3.2707   -1.9177   -0.7711 C   0  0  0

+   -2.6173   -1.3630    1.4646 C   0  0  0

+    1.2385    3.3860    0.0923 C   0  0  0

+   -1.1534    3.3831    0.1990 C   0  0  0

+    3.1737   -2.0744   -0.7586 C   0  0  0

+    2.6312   -1.3469    1.4571 C   0  0  0

+   -3.5140   -1.9471    0.5892 C   0  0  0

+    0.0512    4.0439    0.3530 C   0  0  0

+    3.4610   -2.0369    0.5928 C   0  0  0

+   -0.0131   -1.0066    0.0000 H   0  0  0

+   -1.6342   -2.1314    0.0000 H   0  0  0

+   -1.7860    0.1765    0.0000 H   0  0  0

+    2.0540    1.5663    0.0000 H   0  0  0

+   -2.0098    1.5761    0.0000 H   0  0  0

+    1.5003   -2.2245    0.0000 H   0  0  0

+    1.6942    0.2535    0.0000 H   0  0  0

+   -2.9754   -2.8422    0.0000 H   0  0  0

+   -3.1144   -0.5295    0.0000 H   0  0  0

+    2.0778    3.8733    0.0000 H   0  0  0

+   -1.9854    3.8828    0.0000 H   0  0  0

+    2.9836   -3.0261    0.0000 H   0  0  0

+    3.1863   -0.5508    0.0000 H   0  0  0

+   -4.4261   -2.2788    0.0000 H   0  0  0

+    0.0533    5.0144    0.0000 H   0  0  0

+    4.3932   -2.3069    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  2  2  0

+  6  2  1  0

+  7  3  2  0

+  8  3  1  0

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+ 11  5  1  0

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+ 16 10  2  0

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+ 18 13  2  0

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+  1 20  1  0

+  5 21  1  0

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+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1484-12-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.7372   -0.7053   -0.0012 C   0  0  0

+   -0.7372   -0.7053   -0.0006 C   0  0  0

+    1.1351    0.6398   -0.0009 C   0  0  0

+    1.6959   -1.7159    0.0031 C   0  0  0

+   -1.1351    0.6398    0.0000 C   0  0  0

+   -1.6959   -1.7159   -0.0010 C   0  0  0

+    0.0000    1.4306   -0.0001 N   0  0  0

+    2.4920    0.9493   -0.0009 C   0  0  0

+    3.0348   -1.3896    0.0010 C   0  0  0

+   -2.4920    0.9493    0.0007 C   0  0  0

+   -3.0348   -1.3896   -0.0007 C   0  0  0

+    0.0000    2.8956    0.0012 C   0  0  0

+    3.4298   -0.0605   -0.0012 C   0  0  0

+   -3.4298   -0.0605    0.0007 C   0  0  0

+    1.4016   -2.7153    0.0000 H   0  0  0

+   -1.4016   -2.7153    0.0000 H   0  0  0

+    2.7989    1.9449    0.0000 H   0  0  0

+    3.7529   -2.1444    0.0000 H   0  0  0

+   -2.7989    1.9449    0.0000 H   0  0  0

+   -3.7529   -2.1444    0.0000 H   0  0  0

+    1.0419    2.8956    0.0000 H   0  0  0

+    0.0000    3.9375    0.0000 H   0  0  0

+   -1.0419    2.8956    0.0000 H   0  0  0

+    4.4443    0.1768    0.0000 H   0  0  0

+   -4.4443    0.1768    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  8 13  2  0

+ 10 14  2  0

+  5  7  1  0

+  9 13  1  0

+ 11 14  1  0

+  4 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-55-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+    1.8920    0.0677   -0.0265 C   0  0  0

+    0.4005    0.0080   -0.3623 C   0  0  0

+    2.5314    1.2525   -0.7534 C   0  0  0

+    2.0683    0.2404    1.4835 C   0  0  0

+    2.5232   -1.1444   -0.4442 O   0  0  0

+   -0.2405   -1.1798    0.3665 C   0  0  0

+   -0.2812    1.2927    0.1133 C   0  0  0

+   -1.6857   -1.3210   -0.1161 C   0  0  0

+   -1.7727    1.1430    0.0427 C   0  0  0

+   -2.3838    0.0059   -0.0527 C   0  0  0

+   -3.8899    0.0151   -0.1032 C   0  0  0

+   -0.6886    0.0118    0.0000 H   0  0  0

+    3.4898    0.7353    0.0000 H   0  0  0

+    3.0486    2.2109    0.0000 H   0  0  0

+    1.5730    1.7697    0.0000 H   0  0  0

+    2.8304   -0.5376    0.0000 H   0  0  0

+    2.8463    1.0025    0.0000 H   0  0  0

+    1.3062    1.0184    0.0000 H   0  0  0

+    3.0262   -2.1103    0.0000 H   0  0  0

+   -0.3493   -2.2634    0.0000 H   0  0  0

+    0.8007   -1.4990    0.0000 H   0  0  0

+    0.7386    1.6749    0.0000 H   0  0  0

+   -0.5287    2.3533    0.0000 H   0  0  0

+   -2.7067   -1.6999    0.0000 H   0  0  0

+   -1.4413   -2.3823    0.0000 H   0  0  0

+   -2.3776    2.0486    0.0000 H   0  0  0

+   -3.8832    1.1041    0.0000 H   0  0  0

+   -4.9789    0.0218    0.0000 H   0  0  0

+   -3.8966   -1.0739    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  6  8  1  0

+  7  9  1  0

+  8 10  1  0

+ 10 11  1  0

+  9 10  2  0

+  2 12  1  0

+  3 13  1  0

+  3 14  1  0

+  3 15  1  0

+  4 16  1  0

+  4 17  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  6 21  1  0

+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3290-92-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 50 49                          1 V2000

+    0.0000    0.9589    0.1192 C   0  0  0

+    0.0000   -0.3464    0.9173 C   0  0  0

+    1.2492    1.0177   -0.7622 C   0  0  0

+   -1.2492    1.0177   -0.7622 C   0  0  0

+    0.0000    2.1465    1.0837 C   0  0  0

+    0.0000   -1.4735    0.0019 O   0  0  0

+    2.4348    0.9619    0.0743 O   0  0  0

+   -2.4348    0.9618    0.0743 O   0  0  0

+    0.0000    3.4518    0.2855 C   0  0  0

+    0.0000   -2.7327    0.4831 C   0  0  0

+    3.6591    0.9994   -0.4885 C   0  0  0

+   -3.6591    0.9994   -0.4885 C   0  0  0

+    0.0000   -3.8733   -0.4433 C   0  0  0

+    0.0000   -2.9246    1.6832 O   0  0  0

+    4.8589    0.9430    0.3581 C   0  0  0

+    3.7706    1.0800   -1.6960 O   0  0  0

+   -4.8589    0.9429    0.3580 C   0  0  0

+   -3.7706    1.0800   -1.6960 O   0  0  0

+    0.0000   -3.6354   -1.9314 C   0  0  0

+    0.0000   -5.1165    0.0318 C   0  0  0

+    4.7206    0.8430    1.8554 C   0  0  0

+    6.0677    0.9800   -0.1975 C   0  0  0

+   -4.7206    0.8429    1.8554 C   0  0  0

+   -6.0677    0.9799   -0.1976 C   0  0  0

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+   -0.7802    1.6961    0.0000 H   0  0  0

+    0.9008    3.4518    0.0000 H   0  0  0

+    0.0000    4.3526    0.0000 H   0  0  0

+   -0.9008    3.4518    0.0000 H   0  0  0

+    0.9008   -3.6354    0.0000 H   0  0  0

+    0.0000   -2.7346    0.0000 H   0  0  0

+   -0.9008   -3.6354    0.0000 H   0  0  0

+   -0.7802   -5.5669    0.0000 H   0  0  0

+    0.7802   -5.5669    0.0000 H   0  0  0

+    4.1928    1.5730    0.0000 H   0  0  0

+    3.9906    0.3152    0.0000 H   0  0  0

+    5.2484    0.1130    0.0000 H   0  0  0

+    6.5418    0.2140    0.0000 H   0  0  0

+    6.4940    1.7736    0.0000 H   0  0  0

+   -5.2484    0.1129    0.0000 H   0  0  0

+   -3.9906    0.3151    0.0000 H   0  0  0

+   -4.1928    1.5729    0.0000 H   0  0  0

+   -6.4940    1.7735    0.0000 H   0  0  0

+   -6.5418    0.2139    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  1  1  0

+  6  2  1  0

+  7  3  1  0

+  8  4  1  0

+  9  5  1  0

+ 10  6  1  0

+ 11  7  1  0

+ 12  8  1  0

+ 13 10  1  0

+ 14 10  2  0

+ 15 11  1  0

+ 16 11  2  0

+ 17 12  1  0

+ 18 12  2  0

+ 19 13  1  0

+ 20 13  2  0

+ 21 15  1  0

+ 22 15  2  0

+ 23 17  1  0

+ 24 17  2  0

+  2 25  1  0

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+  3 27  1  0

+  3 28  1  0

+  4 29  1  0

+  4 30  1  0

+  5 31  1  0

+  5 32  1  0

+  9 33  1  0

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+ 19 36  1  0

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+ 21 43  1  0

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+ 22 45  1  0

+ 23 46  1  0

+ 23 47  1  0

+ 23 48  1  0

+ 24 49  1  0

+ 24 50  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+60599-38-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+   -0.0620   -0.3397    0.1496 N   0  0  0

+   -1.0773    0.4843    0.8102 C   0  0  0

+    0.8501    0.2635   -0.8254 C   0  0  0

+    0.0325   -1.5952    0.4304 N   0  0  0

+   -2.3441    0.4706   -0.0059 C   0  0  0

+    2.0815    0.7665   -0.1170 C   0  0  0

+    0.8766   -2.2802   -0.1188 O   0  0  0

+   -3.5491    1.2465    0.4601 C   0  0  0

+   -2.3937   -0.1621   -1.0333 O   0  0  0

+    3.1819    1.4339   -0.9010 C   0  0  0

+    2.1864    0.6347    1.0788 O   0  0  0

+   -0.2935    1.0162    0.0000 H   0  0  0

+   -1.3604    1.3882    0.0000 H   0  0  0

+    0.9166    1.2084    0.0000 H   0  0  0

+    0.0321    0.7410    0.0000 H   0  0  0

+   -3.0363    2.0429    0.0000 H   0  0  0

+   -4.3455    1.7593    0.0000 H   0  0  0

+   -4.0619    0.4501    0.0000 H   0  0  0

+    3.6731    0.6240    0.0000 H   0  0  0

+    3.9918    1.9251    0.0000 H   0  0  0

+    2.6907    2.2438    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  1  0

+  6 11  2  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  3 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+229-87-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+    0.7485   -0.4165   -0.0012 C   0  0  0

+   -0.7171   -0.4203   -0.0006 C   0  0  0

+    1.3993    0.8411   -0.0005 C   0  0  0

+    1.5022   -1.5879    0.0033 C   0  0  0

+   -1.3862    0.8255    0.0006 C   0  0  0

+   -1.4517   -1.6057   -0.0018 C   0  0  0

+    0.6156    2.0164    0.0007 C   0  0  0

+    2.7988    0.8858   -0.0014 C   0  0  0

+    2.8671   -1.5109    0.0030 C   0  0  0

+   -0.6864    1.9722    0.0008 N   0  0  0

+   -2.7888    0.8407    0.0011 C   0  0  0

+   -2.8170   -1.5555   -0.0017 C   0  0  0

+    3.5106   -0.2788   -0.0030 C   0  0  0

+   -3.4807   -0.3345    0.0004 C   0  0  0

+    1.0283   -2.5177    0.0000 H   0  0  0

+   -0.9609   -2.5267    0.0000 H   0  0  0

+    1.0923    2.9448    0.0000 H   0  0  0

+    3.2947    1.8041    0.0000 H   0  0  0

+    3.4328   -2.3879    0.0000 H   0  0  0

+   -3.3018    1.7495    0.0000 H   0  0  0

+   -3.3668   -2.4426    0.0000 H   0  0  0

+    4.5536   -0.2437    0.0000 H   0  0  0

+   -4.5242   -0.3166    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

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+  4 15  1  0

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+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+81840-15-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 57                          1 V2000

+    2.8379   -0.0703   -0.3325 C   0  0  0

+    1.4800   -0.4042   -0.3715 N   0  0  0

+    3.7653   -0.9875    0.1458 C   0  0  0

+    3.2597    1.1758   -0.7771 C   0  0  0

+    0.7750    0.7603   -0.9193 C   0  0  0

+    1.0452   -0.5656    1.0206 C   0  0  0

+    5.1048   -0.6575    0.1837 C   0  0  0

+    4.6002    1.5052   -0.7392 C   0  0  0

+   -0.7234    0.4554   -1.0142 C   0  0  0

+   -0.4354   -0.9580    1.0538 C   0  0  0

+    5.5262    0.5906   -0.2564 C   0  0  0

+    6.1134   -1.6492    0.7028 C   0  0  0

+   -1.2025    0.0616    0.3204 N   0  0  0

+    6.8866    0.9221   -0.2166 N   0  0  0

+    7.4261   -1.4932   -0.0657 C   0  0  0

+   -2.3088    0.6166    0.8538 C   0  0  0

+    7.8204   -0.0417   -0.1174 C   0  0  0

+   -3.6440    0.1247    0.4613 C   0  0  0

+   -2.2070    1.5226    1.6584 O   0  0  0

+    8.9935    0.2628   -0.0697 O   0  0  0

+   -4.6889    1.0285    0.2492 C   0  0  0

+   -3.8645   -1.2444    0.2955 C   0  0  0

+   -5.9363    0.5632   -0.1178 C   0  0  0

+   -5.1118   -1.7023   -0.0709 C   0  0  0

+   -6.1511   -0.8054   -0.2760 C   0  0  0

+   -6.9553    1.4399   -0.3246 O   0  0  0

+   -7.3783   -1.2615   -0.6366 O   0  0  0

+   -6.4298    2.7474   -0.0876 C   0  0  0

+   -7.2829   -2.6851   -0.7162 C   0  0  0

+    3.4955   -1.9655    0.0000 H   0  0  0

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+   -1.3177   -1.4589    0.0000 H   0  0  0

+   -0.0518   -1.8973    0.0000 H   0  0  0

+    5.2585   -2.1955    0.0000 H   0  0  0

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+    7.1680    1.8968    0.0000 H   0  0  0

+    7.4164   -2.5077    0.0000 H   0  0  0

+    8.4311   -1.6322    0.0000 H   0  0  0

+   -4.5092    2.0270    0.0000 H   0  0  0

+   -3.0816   -1.8897    0.0000 H   0  0  0

+   -5.2935   -2.7005    0.0000 H   0  0  0

+   -5.4884    2.3690    0.0000 H   0  0  0

+   -6.0514    3.6888    0.0000 H   0  0  0

+   -7.3712    3.1258    0.0000 H   0  0  0

+   -8.2952   -2.7529    0.0000 H   0  0  0

+   -7.2151   -3.6974    0.0000 H   0  0  0

+   -6.2706   -2.6173    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

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+  8 11  2  0

+ 10 13  1  0

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+  3 30  1  0

+  4 31  1  0

+  5 32  1  0

+  5 33  1  0

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+  6 35  1  0

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+  9 37  1  0

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+ 10 39  1  0

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+ 14 43  1  0

+ 15 44  1  0

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+ 21 46  1  0

+ 22 47  1  0

+ 24 48  1  0

+ 28 49  1  0

+ 28 50  1  0

+ 28 51  1  0

+ 29 52  1  0

+ 29 53  1  0

+ 29 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+26196-04-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    1.0101    0.0725   -0.0478 C   0  0  0

+   -0.3708   -0.5676   -0.2039 C   0  0  0

+    0.4289   -0.7495    0.9664 O   0  0  0

+    2.1636   -0.5124   -0.8653 C   0  0  0

+    1.0726    1.5801    0.2054 C   0  0  0

+   -1.3807    0.4093    0.0564 O   0  0  0

+   -2.6074   -0.1196   -0.4511 C   0  0  0

+   -0.8478   -1.4487    0.0000 H   0  0  0

+    1.7105   -1.4060    0.0000 H   0  0  0

+    3.0572   -0.9655    0.0000 H   0  0  0

+    2.6167    0.3812    0.0000 H   0  0  0

+    2.0736    1.5386    0.0000 H   0  0  0

+    1.1141    2.5811    0.0000 H   0  0  0

+    0.0716    1.6216    0.0000 H   0  0  0

+   -3.0041    0.8004    0.0000 H   0  0  0

+   -3.5274   -0.5163    0.0000 H   0  0  0

+   -2.2107   -1.0396    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  6  7  1  0

+  2  3  1  0

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+  4  9  1  0

+  4 10  1  0

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+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-87-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.7075    0.6695   -0.3781 C   0  0  0

+   -0.5684    1.0285    0.3862 C   0  0  0

+    1.8195    1.6515   -0.0040 C   0  0  0

+    1.2152   -1.0059    0.0533 Cl  0  0  0

+   -1.8787   -0.1288   -0.0547 Cl  0  0  0

+    0.4376    1.8510    0.0000 H   0  0  0

+   -0.0246    2.1116    0.0000 H   0  0  0

+   -1.5285    1.7680    0.0000 H   0  0  0

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+    2.7279    2.4537    0.0000 H   0  0  0

+    1.0173    2.5599    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+76-06-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  6                          1 V2000

+    0.1398    0.0000    0.0000 C   0  0  0

+   -1.3252    0.0000    0.0000 N   0  3  0

+    0.7408   -0.8499    1.4721 Cl  0  0  0

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+    0.7408    1.6999    0.0000 Cl  0  0  0

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+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+138580-44-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.8518    0.7201    0.0019 C   0  0  0

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+ 18 29  1  0

+ 19 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+110-30-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+118117                          1 V2000

+    1.8270   -0.3750   -0.0041 N   0  0  0

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+ 42118  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100-33-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 50                          1 V2000

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+612-25-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

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+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1838-56-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -0.8813   -0.4741    0.0595 C   0  0  0

+   -2.3508   -0.3024   -0.0529 C   0  0  0

+   -0.2902    0.7574    0.3323 C   0  0  0

+   -0.0797   -1.6118   -0.0565 C   0  0  0

+   -2.6785    1.0353    0.1495 C   0  0  0

+   -3.3662   -1.2249   -0.3132 C   0  0  0

+   -1.3938    1.7845    0.4051 C   0  0  0

+    1.0762    0.8574    0.4827 C   0  0  0

+    1.2906   -1.5100    0.0933 C   0  0  0

+   -3.9942    1.4446    0.0936 C   0  0  0

+   -4.6792   -0.8064   -0.3676 C   0  0  0

+    1.8738   -0.2729    0.3626 C   0  0  0

+    2.0703   -2.6183   -0.0194 O   0  0  0

+   -4.9952    0.5251   -0.1643 C   0  0  0

+    3.2619   -0.1706    0.5150 N   0  0  0

+    3.9554    0.7273   -0.2126 C   0  0  0

+    5.4269    0.9285    0.0426 C   0  0  0

+    3.3951    1.3734   -1.0727 O   0  0  0

+   -0.5205   -2.5446    0.0000 H   0  0  0

+   -3.1466   -2.2330    0.0000 H   0  0  0

+   -0.6205    2.4675    0.0000 H   0  0  0

+   -1.9981    2.6208    0.0000 H   0  0  0

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+   -5.4358   -1.5079    0.0000 H   0  0  0

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+    6.4491    1.0683    0.0000 H   0  0  0

+    5.2871    1.9507    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 15 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1468-95-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    1.2044   -0.2549   -0.1508 C   0  0  0

+   -0.0001   -0.9487   -0.2539 C   0  0  0

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+    2.4425   -0.9262   -0.2461 C   0  0  0

+   -1.2043   -0.2553   -0.1493 C   0  0  0

+   -0.0001   -2.4391   -0.4767 C   0  0  0

+   -0.0002    1.8889    0.1702 C   0  0  0

+    2.4421    1.8663    0.1666 C   0  0  0

+    3.5970   -0.2200   -0.1408 C   0  0  0

+   -1.2043    1.1951    0.0680 C   0  0  0

+   -2.4425   -0.9259   -0.2494 C   0  0  0

+    0.0005   -3.1094    0.7854 O   0  0  0

+    3.5969    1.1607    0.0607 C   0  0  0

+   -2.4423    1.8660    0.1688 C   0  0  0

+   -3.5970   -0.2199   -0.1434 C   0  0  0

+   -3.5969    1.1601    0.0633 C   0  0  0

+    2.4697   -1.9682    0.0000 H   0  0  0

+   -0.9030   -1.9182    0.0000 H   0  0  0

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+  1  2  1  0

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+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57471-01-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 60 60                          1 V2000

+    0.3691   -0.6141   -0.3892 C   0  0  0

+   -0.7531   -1.4578   -0.3778 C   0  0  0

+    0.2110    0.7396   -0.6457 C   0  0  0

+    1.6037   -1.1206   -0.1445 O   0  0  0

+   -2.0231   -0.9235   -0.6259 C   0  0  0

+   -0.5956   -2.8921   -0.1077 C   0  0  0

+   -1.0445    1.2577   -0.8892 C   0  0  0

+    2.5217   -0.0285   -0.2258 C   0  0  0

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+   -1.8030   -3.7938   -0.0965 C   0  0  0

+    0.5064   -3.3515    0.1065 O   0  0  0

+    3.9408   -0.5342    0.0417 C   0  0  0

+   -3.4328    0.9656   -1.1290 N   0  0  0

+    4.9237    0.6351   -0.0454 C   0  0  0

+    4.0023   -1.1119    1.3473 O   0  0  0

+   -4.4293    0.7788   -0.2411 C   0  0  0

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+  1  2  2  0

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+ 27 58  1  0

+ 27 59  1  0

+ 27 60  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5326-87-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    0.9582   -1.1629    0.1128 N   0  0  0

+   -0.1854   -0.4506    0.0763 C   0  0  0

+    2.1929   -0.5078    0.0475 C   0  0  0

+   -1.5129   -1.1601    0.0032 C   0  0  0

+   -0.1460    0.7613    0.1022 O   0  0  0

+    3.3665   -1.2433   -0.0510 C   0  0  0

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+   -2.9635    0.1664   -0.0346 Br  0  0  0

+    4.5837   -0.5935   -0.1157 C   0  0  0

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+  6 15  1  0

+  7 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+943-93-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+    2.1202    0.4274    0.6666 C   0  0  0

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+ 13 30  1  0

+ 13 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7696-12-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 51                          1 V2000

+   -3.5054    0.2377   -0.1054 C   0  0  0

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+ 13 40  1  0

+ 13 41  1  0

+ 21 42  1  0

+ 21 43  1  0

+ 22 44  1  0

+ 22 45  1  0

+ 23 46  1  0

+ 23 47  1  0

+ 24 48  1  0

+ 24 49  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-26-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    1.1831    0.0000    0.4282 C   0  0  0

+    1.8431   -1.2492   -0.1591 C   0  0  0

+    1.8430    1.2492   -0.1591 C   0  0  0

+   -0.7319    0.0000   -0.0165 Br  0  0  0

+    2.2427    0.0000    0.0000 H   0  0  0

+    0.9062   -1.7442    0.0000 H   0  0  0

+    2.3381   -2.1861    0.0000 H   0  0  0

+    2.7800   -0.7542    0.0000 H   0  0  0

+    2.7799    0.7543    0.0000 H   0  0  0

+    2.3379    2.1861    0.0000 H   0  0  0

+    0.9061    1.7441    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+621-42-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.1570    0.5904   -0.2925 C   0  0  0

+    0.5328   -0.6103   -0.3870 C   0  0  0

+    0.5139    1.7470    0.0831 C   0  0  0

+   -1.5254    0.6367   -0.5808 N   0  0  0

+    1.8892   -0.6511   -0.1062 C   0  0  0

+    1.8664    1.7024    0.3622 C   0  0  0

+   -2.3779   -0.1848    0.0633 C   0  0  0

+    2.5547    0.5080    0.2687 C   0  0  0

+    2.5675   -1.8252   -0.1974 O   0  0  0

+   -3.8305   -0.2265   -0.3358 C   0  0  0

+   -1.9761   -0.8904    0.9642 O   0  0  0

+    0.0102   -1.4827    0.0000 H   0  0  0

+    0.0209    2.6365    0.0000 H   0  0  0

+   -1.8899    1.5861    0.0000 H   0  0  0

+    2.3897    2.5744    0.0000 H   0  0  0

+    3.5717    0.5088    0.0000 H   0  0  0

+    3.0762   -2.7058    0.0000 H   0  0  0

+   -3.8597    0.7900    0.0000 H   0  0  0

+   -4.8470   -0.2557    0.0000 H   0  0  0

+   -3.8013   -1.2430    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  6  8  2  0

+  2 12  1  0

+  3 13  1  0

+  4 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+124-02-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.0000   -0.2948   -0.0033 N   0  0  0

+   -1.1595    0.5844   -0.2047 C   0  0  0

+    1.1595    0.5797    0.2178 C   0  0  0

+   -2.3903   -0.2531   -0.4384 C   0  0  0

+    2.3903   -0.2628    0.4326 C   0  0  0

+   -3.4125   -0.1564    0.3752 C   0  0  0

+    3.4125   -0.1480   -0.3786 C   0  0  0

+   -0.0014   -1.3851    0.0000 H   0  0  0

+   -0.4108    1.3770    0.0000 H   0  0  0

+   -1.8666    1.4143    0.0000 H   0  0  0

+    1.8688    1.4077    0.0000 H   0  0  0

+    0.4129    1.3742    0.0000 H   0  0  0

+   -2.1189   -1.3091    0.0000 H   0  0  0

+    2.1267   -1.3207    0.0000 H   0  0  0

+   -3.8663    0.8350    0.0000 H   0  0  0

+   -4.0441   -1.0451    0.0000 H   0  0  0

+    4.0596   -1.0255    0.0000 H   0  0  0

+    3.8489    0.8512    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146818-20-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -1.2946   -0.3620    0.0726 C   0  0  0

+   -2.3509    0.6187    0.0602 C   0  0  0

+    0.1179    0.0314    0.1986 C   0  0  0

+   -1.6670   -1.6862   -0.0331 C   0  0  0

+   -3.6122    0.1599   -0.0592 C   0  0  0

+    1.0816   -0.9107    0.2069 N   0  0  0

+    0.4155    1.2069    0.2953 O   0  0  0

+   -3.3930   -1.6055   -0.1457 S   0  0  0

+   -4.8734    0.9340   -0.0988 N   0  3  0

+    2.4284   -0.5335    0.1936 C   0  0  0

+   -5.9394    0.3559   -0.2121 O   0  0  0

+   -4.8450    2.1490   -0.0181 O   0  5  0

+    3.4201   -1.4979    0.0664 C   0  0  0

+    2.7769    0.8063    0.3018 C   0  0  0

+    4.7488   -1.1222    0.0536 C   0  0  0

+    4.1078    1.1755    0.2883 C   0  0  0

+    5.0927    0.2126    0.1673 C   0  0  0

+    6.5438    0.6190    0.1530 C   0  0  0

+    6.9827    0.8922   -1.2870 C   0  0  0

+   -2.1454    1.6338    0.0000 H   0  0  0

+   -1.0610   -2.5262    0.0000 H   0  0  0

+    0.8249   -1.9141    0.0000 H   0  0  0

+    3.1659   -2.5020    0.0000 H   0  0  0

+    2.0386    1.5327    0.0000 H   0  0  0

+    5.4897   -1.8460    0.0000 H   0  0  0

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+    6.3829   -0.4042    0.0000 H   0  0  0

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+    7.5300    0.0129    0.0000 H   0  0  0

+    7.8620    1.4395    0.0000 H   0  0  0

+    6.4354    1.7715    0.0000 H   0  0  0

+  1  2  1  0

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+  2  5  2  0

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+ 13 15  2  0

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+ 18 19  1  0

+  5  8  1  0

+ 16 17  2  0

+  2 20  1  0

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+  6 22  1  0

+ 13 23  1  0

+ 14 24  1  0

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+ 16 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+ 19 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+101328-75-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 54                          1 V2000

+   -0.0427   -0.4475   -0.6457 C   0  0  0

+   -1.1927   -1.2147   -0.4289 C   0  0  0

+   -0.0112    0.9879   -0.9290 C   0  0  0

+    1.2741   -0.9213   -0.6349 C   0  0  0

+   -2.4917   -0.4796   -0.5218 C   0  0  2

+   -0.9739   -2.5289   -0.1682 C   0  0  0

+   -1.3159    1.7477   -0.9726 C   0  0  0

+    1.2681    1.2919   -1.0793 C   0  0  0

+    2.0538    0.1619   -0.9080 N   0  0  0

+    1.4639   -2.2765   -0.3701 C   0  0  0

+   -2.3145    0.9799   -0.0988 C   0  0  1

+   -3.5491   -1.1175    0.3330 C   0  0  0

+    0.3249   -3.0354   -0.1370 C   0  0  0

+    3.5151    0.1363   -1.0089 C   0  0  0

+   -3.6236    1.6387   -0.1044 N   0  0  0

+   -4.3841   -0.3969    1.0261 C   0  0  0

+    4.1262    0.4094    0.3669 C   0  0  0

+   -4.3636    1.1028    1.0435 C   0  0  0

+   -3.3818    3.0604    0.1756 C   0  0  0

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+    4.5245    1.3642    0.0000 H   0  0  0

+    3.3856    1.1317    0.0000 H   0  0  0

+   -4.7791    2.0502    0.0000 H   0  0  0

+   -5.3775    0.8975    0.0000 H   0  0  0

+   -2.3619    2.8869    0.0000 H   0  0  0

+   -3.2083    4.0803    0.0000 H   0  0  0

+   -4.4017    3.2339    0.0000 H   0  0  0

+   -6.0078   -0.2521    0.0000 H   0  0  0

+   -6.2796   -1.6897    0.0000 H   0  0  0

+   -4.8420   -1.9615    0.0000 H   0  0  0

+    5.2541   -0.5721    0.0000 H   0  0  0

+    6.3930   -0.3396    0.0000 H   0  0  0

+    6.6616    1.6106    0.0000 H   0  0  0

+    5.5226    1.3781    0.0000 H   0  0  0

+    7.7713   -0.4054    0.0000 H   0  0  0

+    8.8239    0.6108    0.0000 H   0  0  0

+    7.8077    1.6634    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  3  7  1  0

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+  7 11  1  0

+  8  9  1  0

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+ 22 47  1  0

+ 22 48  1  0

+ 23 49  1  0

+ 23 50  1  0

+ 23 51  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1126-76-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+    0.9503    0.0761    0.4481 C   0  0  0

+   -0.4554    0.2019    0.9764 C   0  0  0

+    1.6900    1.2115    0.1738 C   0  0  0

+    1.5022   -1.1744    0.2431 C   0  0  0

+   -1.4383    0.2487   -0.1953 C   0  0  0

+    2.9792    1.0961   -0.3108 C   0  0  0

+    2.7919   -1.2899   -0.2416 C   0  0  0

+   -2.8654    0.3764    0.3411 C   0  0  0

+    3.5292   -0.1548   -0.5213 C   0  0  0

+   -3.8483    0.4232   -0.8305 C   0  0  0

+   -3.6296   -0.7617   -0.0623 O   0  0  0

+    0.1173    1.0408    0.0000 H   0  0  0

+   -0.9083    1.1111    0.0000 H   0  0  0

+    1.2463    2.1252    0.0000 H   0  0  0

+    0.9102   -1.9998    0.0000 H   0  0  0

+   -2.0110   -0.5902    0.0000 H   0  0  0

+   -0.9854   -0.6605    0.0000 H   0  0  0

+    3.5718    1.9211    0.0000 H   0  0  0

+    3.2362   -2.2033    0.0000 H   0  0  0

+   -2.7960    1.3898    0.0000 H   0  0  0

+    4.5416   -0.2369    0.0000 H   0  0  0

+   -3.8779    1.4385    0.0000 H   0  0  0

+   -4.8584    0.3159    0.0000 H   0  0  0

+  1  2  1  0

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+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146177-61-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+   -0.6833    0.7627   -0.0032 C   0  0  0

+   -1.3709   -0.4536   -0.0026 C   0  0  0

+    0.7774    0.7436   -0.0019 C   0  0  0

+   -1.6066    1.7511    0.0005 N   0  0  0

+   -0.6698   -1.6621   -0.0005 C   0  0  0

+   -2.7174   -0.1326   -0.0041 N   0  0  0

+    1.4419   -0.5082   -0.0001 C   0  0  0

+    1.4874    1.8707   -0.0028 N   0  0  0

+   -2.8092    1.2279    0.0032 C   0  0  0

+    0.6867   -1.6963    0.0012 C   0  0  0

+   -1.4384   -2.9584    0.0006 C   0  0  0

+   -3.8359   -1.0787   -0.0042 C   0  0  0

+    2.7786   -0.5410    0.0012 N   0  0  0

+    2.8018    1.8135   -0.0020 C   0  0  0

+   -3.9879    1.9449    0.0076 N   0  0  0

+    1.3955   -3.0262    0.0040 C   0  0  0

+    3.4587    0.5840    0.0006 C   0  0  0

+    4.9652    0.5440    0.0020 C   0  0  0

+   -2.3346   -2.4271    0.0000 H   0  0  0

+   -1.9697   -3.8546    0.0000 H   0  0  0

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+   -3.1631   -1.8741    0.0000 H   0  0  0

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+    0.4761   -3.5162    0.0000 H   0  0  0

+    1.8855   -3.9456    0.0000 H   0  0  0

+    2.3149   -2.5362    0.0000 H   0  0  0

+    4.9375   -0.4975    0.0000 H   0  0  0

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+  1  2  2  0

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+ 16 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+58-08-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.9156    0.2202   -0.0025 C   0  0  0

+   -0.4355   -1.0835   -0.0019 C   0  0  0

+    0.0035    1.2915   -0.0013 C   0  0  0

+   -2.2928    0.1248    0.0012 N   0  0  0

+    0.9342   -1.2917   -0.0006 N   0  0  0

+   -1.4957   -1.8956   -0.0029 N   0  0  0

+    1.3262    1.0248    0.0004 N   0  0  0

+   -0.3927    2.4432   -0.0021 O   0  0  0

+   -2.5965   -1.1879    0.0039 C   0  0  0

+   -3.2436    1.2393    0.0021 C   0  0  0

+    1.7768   -0.2416    0.0001 C   0  0  0

+    1.4665   -2.6565    0.0005 C   0  0  0

+    2.2855    2.1320    0.0017 C   0  0  0

+    2.9759   -0.4439    0.0017 O   0  0  0

+   -3.5340   -1.5689    0.0000 H   0  0  0

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+  1  2  2  0

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+  9 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2243-78-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.6028   -0.6373   -0.0097 C   0  0  0

+   -0.8780   -0.5524   -0.0118 C   0  0  0

+    1.3687    0.5271    0.0115 C   0  0  0

+    1.2307   -1.8822   -0.0232 C   0  0  0

+   -1.5696   -0.4463   -1.2178 C   0  0  0

+   -1.5806   -0.5841    1.1917 C   0  0  0

+    2.7452    0.4457    0.0138 C   0  0  0

+    0.7049    1.8500    0.0310 N   0  3  0

+    2.6071   -1.9588   -0.0208 C   0  0  0

+   -2.9458   -0.3674   -1.2174 C   0  0  0

+   -2.9572   -0.5050    1.1875 C   0  0  0

+    3.3690   -0.7961   -0.0050 C   0  0  0

+    1.3687    2.8661   -0.0718 O   0  0  0

+   -0.5051    1.9225    0.1499 O   0  5  0

+   -3.6442   -0.3935   -0.0156 C   0  0  0

+    4.7630   -0.8761   -0.0026 N   0  0  0

+   -5.0381   -0.3130   -0.0175 N   0  0  0

+    0.6643   -2.7475    0.0000 H   0  0  0

+   -1.4615    0.5822    0.0000 H   0  0  0

+   -1.5870   -1.6182    0.0000 H   0  0  0

+    3.3138    1.3095    0.0000 H   0  0  0

+    3.0732   -2.8820    0.0000 H   0  0  0

+   -2.9355    0.6667    0.0000 H   0  0  0

+   -3.0699   -1.5330    0.0000 H   0  0  0

+    5.2279   -1.7999    0.0000 H   0  0  0

+    5.3305   -0.0116    0.0000 H   0  0  0

+   -5.5027    0.6109    0.0000 H   0  0  0

+   -5.6060   -1.1773    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

+  7 12  2  0

+  8 13  2  0

+  8 14  1  0

+ 10 15  1  0

+ 12 16  1  0

+ 15 17  1  0

+  9 12  1  0

+ 11 15  2  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  7 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6287-38-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -3.2783   -0.6320    0.0003 C   0  0  0

+   -4.1913    0.1660    0.0012 O   0  0  0

+   -1.8862   -0.1568    0.0011 C   0  0  0

+   -0.8306   -1.0744    0.0002 C   0  0  0

+   -1.6120    1.2152   -0.0030 C   0  0  0

+    0.4723   -0.6213    0.0005 C   0  0  0

+   -0.3056    1.6538   -0.0027 C   0  0  0

+    1.7847   -1.7578   -0.0007 Cl  0  0  0

+    0.7359    0.7399    0.0012 C   0  0  0

+    2.3784    1.3019    0.0010 Cl  0  0  0

+   -3.4803   -1.6567    0.0000 H   0  0  0

+   -1.0283   -2.1000    0.0000 H   0  0  0

+   -2.3958    1.9055    0.0000 H   0  0  0

+   -0.1000    2.6778    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  5  2  0

+  8  6  1  0

+  9  6  2  0

+ 10  9  1  0

+  7  9  1  0

+  1 11  1  0

+  4 12  1  0

+  5 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+81486-22-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 46                          1 V2000

+   -1.1686   -0.5284   -0.1774 C   0  0  0

+   -2.0936   -1.5518   -0.1604 C   0  0  0

+    0.1934   -0.8407   -0.0749 C   0  0  0

+   -1.4926    0.7835   -0.2721 O   0  0  0

+   -3.5757   -1.2896   -0.2847 C   0  0  0

+   -1.6748   -2.8682   -0.0310 C   0  0  0

+    1.1180    0.1563   -0.0983 O   0  0  0

+    0.6043   -2.1539    0.0492 C   0  0  0

+   -2.7427    0.9441   -0.9256 C   0  0  0

+   -3.8252    0.2140   -0.1194 C   0  0  0

+   -0.3325   -3.1709    0.0738 C   0  0  0

+    2.3989   -0.4653    0.0233 C   0  0  0

+   -5.1131    0.5436   -0.6436 O   0  0  0

+    3.4901    0.6070    0.0037 C   0  0  0

+   -5.8619    1.0925    0.4255 N   0  3  0

+    4.8616   -0.0586    0.1338 C   0  0  0

+    3.4261    1.3292   -1.2277 O   0  0  0

+   -7.0085    1.4593    0.2407 O   0  0  0

+   -5.3593    1.1979    1.5300 O   0  5  0

+    5.9092    0.9710    0.1151 N   0  0  0

+    7.1933    0.2690    0.2430 C   0  0  0

+    8.2830    1.0633   -0.4799 C   0  0  0

+    7.5564    0.1358    1.7233 C   0  0  0

+   -4.6063   -1.3425    0.0000 H   0  0  0

+   -3.6396   -2.3196    0.0000 H   0  0  0

+   -2.3724   -3.6287    0.0000 H   0  0  0

+    1.6113   -2.3797    0.0000 H   0  0  0

+   -2.3304    1.8902    0.0000 H   0  0  0

+   -3.5359    1.6043    0.0000 H   0  0  0

+   -4.0012    1.2309    0.0000 H   0  0  0

+   -0.0252   -4.1561    0.0000 H   0  0  0

+    1.8456   -1.3364    0.0000 H   0  0  0

+    3.2013   -1.1142    0.0000 H   0  0  0

+    2.5217    0.9637    0.0000 H   0  0  0

+    4.3083   -0.9297    0.0000 H   0  0  0

+    5.6641   -0.7075    0.0000 H   0  0  0

+    3.3350    2.3572    0.0000 H   0  0  0

+    5.7670    1.9932    0.0000 H   0  0  0

+    6.7669   -0.6708    0.0000 H   0  0  0

+    8.8909    0.2293    0.0000 H   0  0  0

+    9.1170    1.6712    0.0000 H   0  0  0

+    7.6751    1.8973    0.0000 H   0  0  0

+    7.2010   -0.8331    0.0000 H   0  0  0

+    8.5253   -0.2196    0.0000 H   0  0  0

+    7.9118    1.1047    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+ 10 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 14 16  1  0

+ 14 17  1  0

+ 15 18  2  0

+ 15 19  1  0

+ 16 20  1  0

+ 20 21  1  0

+ 21 22  1  0

+ 21 23  1  0

+  8 11  1  0

+  9 10  1  0

+  5 24  1  0

+  5 25  1  0

+  6 26  1  0

+  8 27  1  0

+  9 28  1  0

+  9 29  1  0

+ 10 30  1  0

+ 11 31  1  0

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+ 20 38  1  0

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+ 22 40  1  0

+ 22 41  1  0

+ 22 42  1  0

+ 23 43  1  0

+ 23 44  1  0

+ 23 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16568-02-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    0.4350   -0.0802   -0.0011 N   0  0  0

+   -0.8501    0.4777    0.0006 N   0  0  0

+    1.5179    0.7221    0.0010 C   0  0  0

+    0.6016   -1.5357    0.0010 C   0  0  0

+   -1.8787   -0.2843   -0.0013 C   0  0  0

+    2.6306    0.2390   -0.0005 O   0  0  0

+   -3.2611    0.3158    0.0005 C   0  0  0

+    1.4006    1.7462    0.0000 H   0  0  0

+   -0.4225   -1.6529    0.0000 H   0  0  0

+    0.7188   -2.5598    0.0000 H   0  0  0

+    1.6257   -1.4185    0.0000 H   0  0  0

+   -1.7614   -1.3084    0.0000 H   0  0  0

+   -2.8507    1.2613    0.0000 H   0  0  0

+   -4.2066    0.7262    0.0000 H   0  0  0

+   -3.6715   -0.6297    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  3  6  2  0

+  5  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1204-72-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -1.1819    0.6530    0.0405 C   0  0  0

+   -1.4883   -0.7283   -0.0395 C   0  0  0

+    0.1630    1.0605    0.0606 C   0  0  0

+   -2.2288    1.5885    0.1041 C   0  0  0

+   -0.4413   -1.6639   -0.0977 C   0  0  0

+   -2.8332   -1.1356   -0.0586 C   0  0  0

+    1.1506    0.1260    0.0031 C   0  0  0

+   -3.5194    1.1569    0.0880 C   0  0  0

+    0.8493   -1.2325   -0.0765 C   0  0  0

+   -3.8208   -0.2010   -0.0002 C   0  0  0

+    2.5659    0.5588    0.0240 N   0  3  0

+    1.9694   -2.2388   -0.1385 C   0  0  0

+    3.2660    0.3055    0.9879 O   0  0  0

+    3.0304    1.1682   -0.9228 O   0  5  0

+    0.4027    2.0762    0.0000 H   0  0  0

+   -2.0181    2.6106    0.0000 H   0  0  0

+   -0.6521   -2.6860    0.0000 H   0  0  0

+   -3.0730   -2.1513    0.0000 H   0  0  0

+   -4.2948    1.8554    0.0000 H   0  0  0

+   -4.8187   -0.5067    0.0000 H   0  0  0

+    1.2719   -3.0151    0.0000 H   0  0  0

+    2.7457   -2.9363    0.0000 H   0  0  0

+    2.6669   -1.4625    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  7 11  1  0

+  9 12  1  0

+ 11 13  2  0

+ 11 14  1  0

+  7  9  1  0

+  8 10  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+142438-58-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.0042    0.3120   -0.3405 C   0  0  0

+    0.7325   -1.0363   -0.1950 C   0  0  0

+    0.2257   -0.5658   -1.4457 O   0  0  0

+    1.0785    1.3644   -0.2311 C   0  0  0

+   -1.3751    0.5945    0.1972 C   0  0  0

+    2.2057   -0.6416   -0.0006 C   0  0  0

+    0.1731   -2.2608    0.5321 C   0  0  0

+    2.2729    0.8045   -0.0437 O   0  0  0

+    0.8828    2.5545   -0.3039 O   0  0  0

+   -2.4216   -0.1328   -0.2243 O   0  0  0

+   -1.5388    1.4755    1.0076 O   0  0  0

+    2.6898   -1.1341    1.3646 C   0  0  0

+   -0.9869   -2.8473   -0.2749 C   0  0  0

+   -3.7505    0.1393    0.2937 C   0  0  0

+    3.1298   -0.2883    0.0000 H   0  0  0

+    0.3397   -3.2360    0.0000 H   0  0  0

+    1.1541   -2.3887    0.0000 H   0  0  0

+    1.9842   -1.8276    0.0000 H   0  0  0

+    3.3833   -1.8397    0.0000 H   0  0  0

+    3.3954   -0.4406    0.0000 H   0  0  0

+   -1.4333   -1.9644    0.0000 H   0  0  0

+   -1.8698   -3.2937    0.0000 H   0  0  0

+   -0.5405   -3.7302    0.0000 H   0  0  0

+   -3.5520    1.1085    0.0000 H   0  0  0

+   -4.7197    0.3378    0.0000 H   0  0  0

+   -3.9490   -0.8299    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  4  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  7 13  1  0

+ 10 14  1  0

+  2  3  1  0

+  6  8  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+ 12 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5307-14-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.3287    0.1211    0.0093 C   0  0  0

+   -0.0856   -1.2412   -0.1041 C   0  0  0

+    0.7279    1.0063    0.0955 C   0  0  0

+   -1.7201    0.6251    0.0316 N   0  3  0

+    1.2201   -1.7137   -0.1303 C   0  0  0

+   -1.1567   -2.1385   -0.1915 N   0  0  0

+    2.0332    0.5339    0.0688 C   0  0  0

+   -2.0764    1.4653   -0.7750 O   0  0  0

+   -2.5088    0.1997    0.8564 O   0  5  0

+    2.2764   -0.8287   -0.0441 C   0  0  0

+    3.1043    1.4312    0.1567 N   0  0  0

+    0.5471    2.0285    0.0000 H   0  0  0

+    1.4009   -2.7359    0.0000 H   0  0  0

+   -2.1319   -1.7827    0.0000 H   0  0  0

+   -0.9773   -3.1610    0.0000 H   0  0  0

+    3.2521   -1.1831    0.0000 H   0  0  0

+    4.0795    1.0754    0.0000 H   0  0  0

+    2.9249    2.4537    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  7 11  1  0

+  7 10  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+118-82-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 75 76                          1 V2000

+   -3.5333    2.5099    0.2799 C   0  0  0

+   -2.9208    1.2032   -0.1541 C   0  0  0

+   -2.7141    3.6707   -0.2880 C   0  0  0

+   -4.9698    2.5974   -0.2395 C   0  0  0

+   -3.5378    2.5885    1.8079 C   0  0  0

+   -3.4924    0.0031    0.2423 C   0  0  0

+   -1.7928    1.1995   -0.9519 C   0  0  0

+   -2.9261   -1.1984   -0.1590 C   0  0  0

+   -4.6050    0.0041    1.0227 O   0  0  0

+   -1.2304    0.0011   -1.3503 C   0  0  0

+   -3.5448   -2.5040    0.2695 C   0  0  0

+   -1.7951   -1.1967   -0.9518 C   0  0  0

+    0.0000    0.0000   -2.2205 C   0  0  0

+   -2.7322   -3.6662   -0.3048 C   0  0  0

+   -3.5482   -2.5898    1.7971 C   0  0  0

+   -4.9823   -2.5816   -0.2488 C   0  0  0

+    1.2305   -0.0011   -1.3505 C   0  0  0

+    1.7928   -1.1995   -0.9521 C   0  0  0

+    1.7985    1.1967   -0.9567 C   0  0  0

+    2.9212   -1.2032   -0.1548 C   0  0  0

+    2.9265    1.1984   -0.1597 C   0  0  0

+    3.5341   -2.5099    0.2787 C   0  0  0

+    3.4898   -0.0031    0.2459 C   0  0  0

+    3.5453    2.5040    0.2687 C   0  0  0

+    2.7197   -3.6707   -0.2961 C   0  0  0

+    4.9731   -2.5934   -0.2342 C   0  0  0

+    3.5315   -2.5925    1.8065 C   0  0  0

+    4.5995   -0.0041    1.0304 O   0  0  0

+    2.7363    3.6662   -0.3107 C   0  0  0

+    3.5432    2.5925    1.7961 C   0  0  0

+    4.9848    2.5788   -0.2444 C   0  0  0

+   -1.9014    3.0971    0.0000 H   0  0  0

+   -2.1405    4.4834    0.0000 H   0  0  0

+   -3.5268    4.2443    0.0000 H   0  0  0

+   -4.9093    3.5903    0.0000 H   0  0  0

+   -5.9627    2.6579    0.0000 H   0  0  0

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+   -2.5447    2.6454    0.0000 H   0  0  0

+   -3.5947    3.5816    0.0000 H   0  0  0

+   -4.5309    2.5316    0.0000 H   0  0  0

+   -1.2580    2.0382    0.0000 H   0  0  0

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+   -1.2618   -2.0364    0.0000 H   0  0  0

+   -0.4981   -0.8610    0.0000 H   0  0  0

+    0.4966   -0.8619    0.0000 H   0  0  0

+   -3.5474   -4.2362    0.0000 H   0  0  0

+   -2.1622   -4.4814    0.0000 H   0  0  0

+   -1.9170   -3.0962    0.0000 H   0  0  0

+   -4.5422   -2.5504    0.0000 H   0  0  0

+   -3.5876   -3.5838    0.0000 H   0  0  0

+   -2.5542   -2.6292    0.0000 H   0  0  0

+   -5.0359   -1.5883    0.0000 H   0  0  0

+   -5.9756   -2.6352    0.0000 H   0  0  0

+   -4.9287   -3.5749    0.0000 H   0  0  0

+    1.2579   -2.0382    0.0000 H   0  0  0

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+    1.9054   -3.0994    0.0000 H   0  0  0

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+    2.5373   -2.5612    0.0000 H   0  0  0

+    3.5002   -3.5867    0.0000 H   0  0  0

+    4.5257   -2.6238    0.0000 H   0  0  0

+    5.5942   -0.0050    0.0000 H   0  0  0

+    3.5527    4.2345    0.0000 H   0  0  0

+    2.1680    4.4826    0.0000 H   0  0  0

+    1.9199    3.0979    0.0000 H   0  0  0

+    4.5377    2.6161    0.0000 H   0  0  0

+    3.5196    3.5870    0.0000 H   0  0  0

+    2.5487    2.5689    0.0000 H   0  0  0

+    5.0364    1.5854    0.0000 H   0  0  0

+    5.9782    2.6304    0.0000 H   0  0  0

+    4.9332    3.5722    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 12  1  0

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+ 30 72  1  0

+ 31 73  1  0

+ 31 74  1  0

+ 31 75  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+92-54-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.7291    0.0796    0.2652 C   0  0  0

+   -0.6335    0.1891    0.5521 N   0  0  0

+    1.5628    1.1809    0.4149 C   0  0  0

+    1.2547   -1.1320   -0.1648 C   0  0  0

+   -1.2257   -1.1296    0.2965 C   0  0  0

+   -1.2007    1.1107   -0.4400 C   0  0  0

+    2.9095    1.0690    0.1308 C   0  0  0

+    2.6027   -1.2369   -0.4471 C   0  0  0

+   -2.7428   -1.0548    0.4726 C   0  0  0

+   -2.7178    1.1855   -0.2639 C   0  0  0

+    3.4286   -0.1376   -0.3022 C   0  0  0

+   -3.3101   -0.1333   -0.5195 N   0  0  0

+    1.1448    2.1171    0.0000 H   0  0  0

+    0.6594   -1.9667    0.0000 H   0  0  0

+   -1.4027   -2.1394    0.0000 H   0  0  0

+   -0.2456   -1.4304    0.0000 H   0  0  0

+   -0.2381    1.4636    0.0000 H   0  0  0

+   -1.3550    2.1243    0.0000 H   0  0  0

+    3.5083    1.9012    0.0000 H   0  0  0

+    3.0249   -2.1712    0.0000 H   0  0  0

+   -3.7054   -1.4078    0.0000 H   0  0  0

+   -2.5885   -2.0684    0.0000 H   0  0  0

+   -2.5408    2.1953    0.0000 H   0  0  0

+   -3.6979    1.4864    0.0000 H   0  0  0

+    4.4466   -0.2593    0.0000 H   0  0  0

+   -4.3332   -0.1997    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

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+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1513-65-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+   -2.3090    0.9030   -0.0001 F   0  0  0

+   -1.1533    0.2033   -0.0013 C   0  0  0

+   -0.0001    0.8471    0.0000 N   0  0  0

+   -1.1910   -1.1811    0.0019 C   0  0  0

+    1.1534    0.2032   -0.0007 C   0  0  0

+   -0.0001   -1.8898    0.0011 C   0  0  0

+    2.3091    0.9029    0.0012 F   0  0  0

+    1.1911   -1.1808   -0.0027 C   0  0  0

+   -2.0896   -1.6759    0.0000 H   0  0  0

+   -0.0001   -2.9156    0.0000 H   0  0  0

+    2.0897   -1.6756    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  4  2  0

+  7  5  1  0

+  8  5  2  0

+  6  8  1  0

+  4  9  1  0

+  6 10  1  0

+  8 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1874-22-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    1.6182    0.1672   -0.0030 C   0  0  0

+    0.6221   -0.7286   -0.0037 O   0  0  0

+    1.0920    1.4134   -0.0004 C   0  0  0

+    3.0631   -0.1550    0.0007 N   0  3  0

+   -0.5630   -0.0823   -0.0015 C   0  0  0

+   -0.3028    1.2750    0.0006 C   0  0  0

+    3.8871    0.7420    0.0010 O   0  0  0

+    3.4279   -1.3170    0.0034 O   0  5  0

+   -1.8401   -0.6853   -0.0018 C   0  0  0

+   -2.9600    0.0910    0.0006 C   0  0  0

+   -4.2280   -0.5077    0.0003 C   0  0  0

+   -5.2270    0.1847    0.0025 O   0  0  0

+    1.6122    2.2888    0.0000 H   0  0  0

+   -0.9895    2.0269    0.0000 H   0  0  0

+   -1.9240   -1.7001    0.0000 H   0  0  0

+   -2.8761    1.1058    0.0000 H   0  0  0

+   -4.3119   -1.5225    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

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+  5  6  2  0

+  3 13  1  0

+  6 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2876-23-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.8395    0.5646   -0.0046 C   0  0  0

+   -0.7178   -0.8994   -0.0018 C   0  0  0

+    0.2501    1.3265   -0.0042 N   0  0  0

+   -2.1260    1.1381   -0.0017 C   0  0  0

+    0.4808   -1.4699    0.0006 N   0  0  0

+   -1.8954   -1.6805   -0.0013 C   0  0  0

+    1.4501    0.7540   -0.0013 C   0  0  0

+   -3.2244    0.3282    0.0035 C   0  0  0

+    1.5705   -0.7084    0.0005 C   0  0  0

+   -3.1053   -1.0704   -0.0034 C   0  0  0

+    2.6276    1.5309   -0.0004 C   0  0  0

+   -4.4932    0.9029    0.0063 N   0  0  0

+    2.8595   -1.2820    0.0025 C   0  0  0

+    3.8376    0.9146    0.0031 C   0  0  0

+    3.9522   -0.4759    0.0018 C   0  0  0

+   -2.2386    2.1767    0.0000 H   0  0  0

+   -1.8335   -2.7233    0.0000 H   0  0  0

+   -3.9708   -1.6554    0.0000 H   0  0  0

+    2.5691    2.5739    0.0000 H   0  0  0

+   -4.5957    1.9425    0.0000 H   0  0  0

+   -5.3423    0.2943    0.0000 H   0  0  0

+    2.9726   -2.3205    0.0000 H   0  0  0

+    4.7051    1.4967    0.0000 H   0  0  0

+    4.9033   -0.9081    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+  7  9  1  0

+  8 10  1  0

+ 14 15  2  0

+  4 16  1  0

+  6 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+606-20-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    1.1971   -0.3646    0.0176 C   0  0  0

+   -0.0002    0.3267   -0.0006 C   0  0  0

+    2.4787    0.3756    0.0406 N   0  3  0

+    1.1971   -1.7467    0.0203 C   0  0  0

+   -1.1969   -0.3644   -0.0221 C   0  0  0

+   -0.0003    1.8337    0.0033 C   0  0  0

+    3.2254    0.3303   -0.9207 O   0  0  0

+    2.7867    1.0299    1.0206 O   0  5  0

+   -0.0001   -2.4380    0.0046 C   0  0  0

+   -2.4786    0.3756   -0.0411 N   0  3  0

+   -1.1968   -1.7470   -0.0252 C   0  0  0

+   -3.2240    0.3275    0.9210 O   0  0  0

+   -2.7880    1.0326   -1.0189 O   0  5  0

+    2.0948   -2.2650    0.0000 H   0  0  0

+    1.0363    1.8338    0.0000 H   0  0  0

+   -0.0004    2.8703    0.0000 H   0  0  0

+   -1.0369    1.8336    0.0000 H   0  0  0

+   -0.0001   -3.4746    0.0000 H   0  0  0

+   -2.0945   -2.2653    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  4 14  1  0

+  6 15  1  0

+  6 16  1  0

+  6 17  1  0

+  9 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+79748-81-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 60 61                          1 V2000

+   -4.1375    0.2748   -0.0542 C   0  0  1

+   -5.3806    0.7801    0.6989 C   0  0  2

+   -4.5629   -0.2843    1.1900 O   0  0  0

+   -4.6608   -0.5055   -1.2329 C   0  0  0

+   -2.8545    1.0549   -0.1820 C   0  0  0

+   -6.5617    0.2465   -0.1280 C   0  0  1

+   -5.9989   -0.5033   -1.2497 N   0  0  0

+   -3.9632   -1.0601   -2.0554 O   0  0  0

+   -1.6380    0.4627    0.1710 C   0  0  0

+   -2.8772    2.1996   -0.5922 O   0  0  0

+   -7.4262   -0.6760    0.7337 C   0  0  0

+   -7.3480    1.3368   -0.6129 O   0  0  0

+   -0.5000    1.2345    0.2752 C   0  0  0

+   -1.5706   -1.0190    0.4374 C   0  0  0

+   -8.5979   -1.2010   -0.0984 C   0  0  0

+    0.7173    0.6419    0.6285 C   0  0  0

+   -9.4053   -2.0626    0.7064 O   0  0  0

+    1.8541    1.4129    0.7327 C   0  0  0

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+    4.1997    1.5832    1.1897 C   0  0  0

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+    7.6849    1.8750   -2.3479 C   0  0  0

+    6.9570   -3.5075    0.2747 C   0  0  0

+   -5.3998    1.7849    0.0000 H   0  0  0

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+    4.1448   -0.6167    0.0000 H   0  0  0

+    5.1897   -0.1996    0.0000 H   0  0  0

+    6.3030   -0.1371    0.0000 H   0  0  0

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+    7.2257   -4.4759    0.0000 H   0  0  0

+    7.9254   -3.2388    0.0000 H   0  0  0

+  1  2  1  0

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+ 30 55  1  0

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+ 30 57  1  0

+ 31 58  1  0

+ 31 59  1  0

+ 31 60  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+602-64-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.5188    0.4963    0.1030 C   0  0  0

+   -0.4275   -0.9123    0.1009 C   0  0  0

+    0.7062    1.3071    0.2146 C   0  0  0

+   -1.7683    1.1104   -0.0064 C   0  0  0

+    0.8960   -1.5582    0.2100 C   0  0  0

+   -1.5808   -1.6806   -0.0047 C   0  0  0

+    2.0221    0.6602    0.0143 C   0  0  0

+    0.6368    2.4942    0.4680 O   0  0  0

+   -2.9174    0.3250   -0.1171 C   0  0  0

+   -1.8652    2.4634   -0.0048 O   0  0  0

+    2.1150   -0.7435    0.0122 C   0  0  0

+    0.9828   -2.7447    0.4596 O   0  0  0

+   -2.8213   -1.0614   -0.1086 C   0  0  0

+    3.1668    1.4275   -0.1722 C   0  0  0

+   -4.1351    0.9183   -0.2237 O   0  0  0

+    3.3511   -1.3529   -0.1761 C   0  0  0

+   -3.9457   -1.8164   -0.2122 O   0  0  0

+    4.3892    0.8054   -0.3582 C   0  0  0

+    4.4806   -0.5746   -0.3604 C   0  0  0

+   -1.5160   -2.7179    0.0000 H   0  0  0

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+   -5.0694    1.3735    0.0000 H   0  0  0

+    3.4265   -2.3895    0.0000 H   0  0  0

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+    5.4162   -1.0273    0.0000 H   0  0  0

+  1  2  1  0

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+  5 12  2  0

+  6 13  1  0

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+  9 15  1  0

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+  7 11  2  0

+  9 13  2  0

+ 18 19  1  0

+  6 20  1  0

+ 10 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+ 19 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97461-42-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 34                          1 V2000

+   -2.0022   -0.0134   -0.0036 C   0  0  0

+   -3.2042   -0.6267   -0.0027 O   0  0  0

+   -2.2237    1.3482   -0.0012 C   0  0  0

+   -0.7390   -0.6533   -0.0012 C   0  0  0

+   -4.1759    0.2963    0.0002 C   0  0  0

+   -3.6155    1.5262    0.0012 C   0  0  0

+    0.3967    0.0881   -0.0025 C   0  0  0

+   -5.6291    0.0141    0.0013 N   0  3  0

+    1.6595   -0.5516   -0.0002 C   0  0  0

+   -6.4280    0.9335    0.0040 O   0  0  0

+   -6.0259   -1.1375   -0.0005 O   0  5  0

+    2.7881    0.1852   -0.0015 N   0  0  0

+    1.7261   -1.7675    0.0030 O   0  0  0

+    4.0950   -0.4768    0.0010 C   0  0  0

+    5.2017    0.5796   -0.0012 C   0  0  0

+    6.5666   -0.1118    0.0014 C   0  0  0

+    7.6734    0.9446   -0.0007 C   0  0  0

+    9.0383    0.2532    0.0018 C   0  0  0

+   -1.4985    2.0985    0.0000 H   0  0  0

+   -0.6819   -1.6952    0.0000 H   0  0  0

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+    4.8962   -1.1453    0.0000 H   0  0  0

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+    4.4005    1.2481    0.0000 H   0  0  0

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+    8.5668   -0.6777    0.0000 H   0  0  0

+    9.9692   -0.2183    0.0000 H   0  0  0

+    9.5098    1.1841    0.0000 H   0  0  0

+  1  2  1  0

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+ 17 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96-29-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+   -0.1104   -0.2330    0.2126 C   0  0  0

+   -1.5219    0.0990    0.6231 C   0  0  0

+    0.7786    0.6867    0.1769 N   0  0  0

+    0.2557   -1.6492   -0.1498 C   0  0  0

+   -2.3358    0.4829   -0.6142 C   0  0  0

+    2.1049    0.3748   -0.2088 O   0  0  0

+   -2.3188   -0.5407    0.0000 H   0  0  0

+   -1.2962   -0.8976    0.0000 H   0  0  0

+   -0.7336   -1.9050    0.0000 H   0  0  0

+    0.5115   -2.6385    0.0000 H   0  0  0

+    1.2450   -1.3934    0.0000 H   0  0  0

+   -1.8999    1.4071    0.0000 H   0  0  0

+   -3.2600    0.9188    0.0000 H   0  0  0

+   -2.7717   -0.4413    0.0000 H   0  0  0

+    3.0996    0.1409    0.0000 H   0  0  0

+  1  2  1  0

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+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7320-37-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 49                          1 V2000

+   -7.4323    0.4043   -0.3207 C   0  0  0

+   -8.6846   -0.4652   -0.1914 C   0  0  0

+   -8.2177    0.3667    0.8725 O   0  0  0

+   -6.1867   -0.4652   -0.1390 C   0  0  0

+   -4.9344    0.4043   -0.2683 C   0  0  0

+   -3.6887   -0.4653   -0.0866 C   0  0  0

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+    8.0430   -1.3163    0.0000 H   0  0  0

+    9.5564   -1.3182    0.0000 H   0  0  0

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+  1  2  1  0

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+ 17 48  1  0

+ 17 49  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+37574-47-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 38                          1 V2000

+   -0.1933    0.0798    0.0823 C   0  0  0

+   -1.6078   -0.3008    0.0781 C   0  0  0

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+   -3.2943   -2.0535   -0.0279 C   0  0  0

+   -1.6148    2.5290   -0.9027 O   0  0  0

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+   -4.2682   -1.1051    0.0632 C   0  0  0

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+   -0.4002    3.4823    0.0000 H   0  0  0

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+    1.1179   -3.0389    0.0000 H   0  0  0

+   -3.1572    2.7276    0.0000 H   0  0  0

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+ 20 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+87185-24-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.7802    0.2926   -0.0196 C   0  0  0

+   -0.5478   -1.1043    0.0354 C   0  0  0

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+   -2.9090   -1.4850    0.0367 C   0  0  0

+    2.7321    1.6036   -0.0500 N   0  3  0

+   -4.5279    0.3968   -0.0274 N   0  3  0

+    3.1998   -1.2075    0.0593 N   0  3  0

+    2.8122    2.4995    0.7712 O   0  0  0

+    3.5992    1.4729   -0.8953 O   0  5  0

+   -5.4619   -0.3845    0.0024 O   0  0  0

+   -4.7379    1.5956   -0.0746 O   0  5  0

+    3.4133   -2.4037   -0.0241 O   0  0  0

+    4.1302   -0.4286    0.1649 O   0  5  0

+    0.1601    2.1937    0.0000 H   0  0  0

+   -2.2852    1.7872    0.0000 H   0  0  0

+    0.9574   -2.5985    0.0000 H   0  0  0

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+  3 20  1  0

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+  5 22  1  0

+  6 23  1  0

+ 10 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3571-31-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+   -0.9018    0.4186    0.1720 C   0  0  0

+   -0.9582   -0.9716    0.2902 C   0  0  0

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+ 20 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75476-80-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -1.2310    0.6316   -0.0028 C   0  0  0

+   -1.6734   -0.6926   -0.0017 C   0  0  0

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+    0.6145   -1.4279    0.0008 C   0  0  0

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+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  8 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3697-24-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+    0.4682    0.7208    0.0019 C   0  0  0

+   -0.3823   -0.4011    0.0008 C   0  0  0

+    1.9154    0.5004    0.0012 C   0  0  0

+   -0.0717    2.0190   -0.0022 C   0  0  0

+   -1.8297   -0.1803    0.0009 C   0  0  0

+    0.1577   -1.6987   -0.0008 C   0  0  0

+    2.4024   -0.8277   -0.0003 C   0  0  0

+    2.8168    1.5687    0.0024 C   0  0  0

+   -1.4081    2.2281   -0.0077 C   0  0  0

+   -2.3164    1.1479    0.0022 C   0  0  0

+   -2.7312   -1.2480    0.0001 C   0  0  0

+    1.4945   -1.9077   -0.0017 C   0  0  0

+   -0.7731   -2.8839   -0.0010 C   0  0  0

+    3.7886   -1.0474   -0.0011 C   0  0  0

+    4.1587    1.3204    0.0021 C   0  0  0

+   -3.7021    1.3681    0.0021 C   0  0  0

+   -4.0734   -0.9993    0.0006 C   0  0  0

+    4.6415    0.0157   -0.0003 C   0  0  0

+   -4.5557    0.3050    0.0009 C   0  0  0

+    0.5785    2.8466    0.0000 H   0  0  0

+    2.4624    2.5597    0.0000 H   0  0  0

+   -1.7771    3.2138    0.0000 H   0  0  0

+   -2.3770   -2.2391    0.0000 H   0  0  0

+    1.8636   -2.8933    0.0000 H   0  0  0

+   -1.6008   -2.2338    0.0000 H   0  0  0

+   -1.4232   -3.7116    0.0000 H   0  0  0

+    0.0546   -3.5340    0.0000 H   0  0  0

+    4.1680   -2.0291    0.0000 H   0  0  0

+    4.8365    2.1256    0.0000 H   0  0  0

+   -4.0811    2.3500    0.0000 H   0  0  0

+   -4.7514   -1.8043    0.0000 H   0  0  0

+    5.6804   -0.1529    0.0000 H   0  0  0

+   -5.5945    0.4739    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  2  0

+ 10 16  2  0

+ 11 17  1  0

+ 14 18  2  0

+ 16 19  1  0

+  7 12  2  0

+  9 10  1  0

+ 15 18  1  0

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+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-62-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  5  4                          1 V2000

+   -0.4699    0.0000    0.0000 C   0  0  0

+   -1.0709   -1.6995    0.0350 Cl  0  0  0

+   -1.0709    0.8194   -1.4893 Cl  0  0  0

+   -1.0709    0.8801    1.4543 Cl  0  0  0

+    1.4961    0.0000    0.0000 Br  0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+101043-65-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+    0.8806   -0.3263   -0.0144 C   0  0  0

+   -0.4215    0.3607    0.0110 C   0  0  0

+    2.1069    0.4914    0.0050 C   0  0  0

+    0.9372   -1.6365   -0.0480 C   0  0  0

+   -1.5357   -0.3316   -0.0046 C   0  0  0

+   -0.4377    1.8340    0.0547 C   0  0  0

+    3.2782   -0.1063   -0.0171 C   0  0  0

+    1.9960    1.9570    0.0491 C   0  0  0

+   -0.3108   -2.4184   -0.0599 C   0  0  0

+    2.2505   -2.3026   -0.0727 C   0  0  0

+   -2.8268    0.3764    0.0214 C   0  0  0

+   -1.4774   -1.8026   -0.0485 C   0  0  0

+    0.8357    2.5693    0.0709 C   0  0  0

+   -1.5922    2.4635    0.0779 C   0  0  0

+    3.3505   -1.5778   -0.0607 C   0  0  0

+    4.4161    0.6292    0.0008 N   0  0  0

+   -2.8487    1.6931    0.0601 C   0  0  0

+   -3.9870   -0.3233    0.0053 N   0  3  0

+    5.5002    0.0744   -0.0197 O   0  0  0

+   -4.8596   -0.0373   -0.7950 O   0  0  0

+   -4.1575   -1.2381    0.7911 O   0  5  0

+    2.8458    2.5142    0.0000 H   0  0  0

+   -0.2732   -3.4339    0.0000 H   0  0  0

+    2.3080   -3.3171    0.0000 H   0  0  0

+   -2.3371   -2.3444    0.0000 H   0  0  0

+    0.8163    3.5853    0.0000 H   0  0  0

+   -1.6180    3.4793    0.0000 H   0  0  0

+    4.2567   -2.0376    0.0000 H   0  0  0

+   -3.7395    2.1821    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

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+  8 13  2  0

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+ 10 15  2  0

+ 14 17  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105427-02-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    3.0925    0.2294   -0.8178 C   0  0  0

+    2.0418   -0.5580   -0.0783 C   0  0  0

+    3.0585    1.6869   -0.3535 C   0  0  0

+    4.0371    0.7572    0.1156 O   0  0  0

+    0.7431   -0.2131   -0.1830 N   0  0  0

+    2.3648   -1.5021    0.6112 O   0  0  0

+   -0.2784   -0.9786    0.5359 C   0  0  0

+   -1.6375   -0.3926    0.2523 C   0  0  0

+   -2.3784   -0.8525   -0.8206 C   0  0  0

+   -2.1457    0.6006    1.0681 C   0  0  0

+   -3.6249   -0.3150   -1.0807 C   0  0  0

+   -3.3926    1.1382    0.8079 C   0  0  0

+   -4.1309    0.6825   -0.2680 C   0  0  0

+    3.6217   -0.5848    0.0000 H   0  0  0

+    3.5230    2.5397    0.0000 H   0  0  0

+    2.1147    1.9156    0.0000 H   0  0  0

+    0.5580    0.7402    0.0000 H   0  0  0

+   -0.8111   -1.7905    0.0000 H   0  0  0

+    0.4294   -1.6435    0.0000 H   0  0  0

+   -2.3064   -1.8209    0.0000 H   0  0  0

+   -1.4820    1.3095    0.0000 H   0  0  0

+   -4.2898   -1.0227    0.0000 H   0  0  0

+   -3.4634    2.1067    0.0000 H   0  0  0

+   -5.0657    0.9454    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+90-94-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 41                          1 V2000

+   -0.0016   -1.6902   -0.0024 C   0  0  0

+   -1.2777   -0.9517   -0.0231 C   0  0  0

+    1.2759   -0.9541    0.0199 C   0  0  0

+   -0.0029   -2.9066    0.0012 O   0  0  0

+   -2.3298   -1.3466    0.8100 C   0  0  0

+   -1.4370    0.1490   -0.8716 C   0  0  0

+    2.3038   -1.3072   -0.8607 C   0  0  0

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+   -3.5183   -0.6530    0.7864 C   0  0  0

+   -2.6190    0.8329   -0.8899 C   0  0  0

+    3.4937   -0.6160   -0.8352 C   0  0  0

+    2.6437    0.7842    0.9378 C   0  0  0

+   -3.6696    0.4383   -0.0654 C   0  0  0

+    3.6704    0.4311    0.0657 C   0  0  0

+   -4.8701    1.1385   -0.0887 N   0  0  0

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+   -5.0311    2.2868   -0.9842 C   0  0  0

+   -5.9745    0.7283    0.7821 C   0  0  0

+    5.0600    2.2306    1.0381 C   0  0  0

+    5.9516    0.7623   -0.8295 C   0  0  0

+   -2.4033   -2.2131    0.0000 H   0  0  0

+   -0.7168    0.6364    0.0000 H   0  0  0

+    2.3886   -2.1727    0.0000 H   0  0  0

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+   -4.2409   -1.1369    0.0000 H   0  0  0

+   -2.5472    1.6996    0.0000 H   0  0  0

+    4.2086   -1.1112    0.0000 H   0  0  0

+    2.5606    1.6499    0.0000 H   0  0  0

+   -4.1699    2.4075    0.0000 H   0  0  0

+   -5.1518    3.1480    0.0000 H   0  0  0

+   -5.8923    2.1661    0.0000 H   0  0  0

+   -6.2773    1.5435    0.0000 H   0  0  0

+   -6.7897    0.4255    0.0000 H   0  0  0

+   -5.6717   -0.0869    0.0000 H   0  0  0

+    5.9173    2.0846    0.0000 H   0  0  0

+    5.2060    3.0879    0.0000 H   0  0  0

+    4.2027    2.3766    0.0000 H   0  0  0

+    5.6720   -0.0612    0.0000 H   0  0  0

+    6.7751    0.4827    0.0000 H   0  0  0

+    6.2312    1.5858    0.0000 H   0  0  0

+  1  2  1  0

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+  2  5  2  0

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+ 19 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+ 20 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+120-82-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -0.5080    0.5707    0.0029 C   0  0  0

+   -0.9418   -0.7441    0.0008 C   0  0  0

+    0.8464    0.8515    0.0028 C   0  0  0

+   -1.6635    1.8663   -0.0014 Cl  0  0  0

+   -0.0206   -1.7762   -0.0016 C   0  0  0

+   -2.6415   -1.0975    0.0003 Cl  0  0  0

+    1.7666   -0.1812    0.0005 C   0  0  0

+    1.3324   -1.4951   -0.0017 C   0  0  0

+    3.4665    0.1711   -0.0002 Cl  0  0  0

+    1.1721    1.8369    0.0000 H   0  0  0

+   -0.3457   -2.7618    0.0000 H   0  0  0

+    2.0231   -2.2697    0.0000 H   0  0  0

+  1  2  2  0

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+  7  9  1  0

+  7  8  1  0

+  3 10  1  0

+  5 11  1  0

+  8 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110-85-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.7153   -1.1792    0.2699 C   0  0  0

+   -0.7153   -1.1792   -0.2699 C   0  0  0

+    1.4320    0.0000   -0.2312 N   0  0  0

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+    0.7153    1.1792    0.2699 C   0  0  0

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+    0.5279   -2.1970    0.0000 H   0  0  0

+    1.6824   -1.5477    0.0000 H   0  0  0

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+   -0.5279   -2.1970    0.0000 H   0  0  0

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+  1  2  1  0

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+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+15503-86-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 57                          1 V2000

+   -2.9416    2.2195   -0.6166 C   0  0  1

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+  8 36  1  0

+ 10 37  1  0

+ 11 38  1  0

+ 11 39  1  0

+ 17 40  1  0

+ 17 41  1  0

+ 18 42  1  0

+ 21 43  1  0

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+ 26 53  1  0

+ 27 54  1  0

+ 27 55  1  0

+ 28 56  1  0

+ 28 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99152-10-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 31                          1 V2000

+    1.3181   -0.4609   -0.2285 C   0  0  1

+    0.0553   -0.0311    0.4725 C   0  0  0

+    2.4445    0.3374    0.2615 N   0  0  0

+    1.5805   -1.9413    0.0554 C   0  0  0

+   -1.1155   -0.6312    0.1800 N   0  0  0

+    0.0924    0.8514    1.2968 O   0  0  0

+    2.7041    1.5424   -0.2836 C   0  0  0

+    2.8128   -2.4000   -0.7268 C   0  0  0

+    1.8248   -2.1378    1.5530 C   0  0  0

+   -2.3432   -0.2133    0.8615 C   0  0  0

+   -1.1552   -1.5735   -0.7001 N   0  0  0

+    3.9295    2.3117    0.1377 C   0  0  0

+    1.9514    2.0076   -1.1130 O   0  0  0

+   -3.0024    0.8914    0.0766 C   0  0  0

+   -2.2132   -2.1158   -0.9645 O   0  0  0

+   -4.1494    1.4337    0.5146 O   0  0  0

+   -2.4984    1.2888   -0.9471 O   0  0  0

+    1.1804    0.4873    0.0000 H   0  0  0

+    3.2443   -0.1903    0.0000 H   0  0  0

+    0.7559   -2.4293    0.0000 H   0  0  0

+    2.4785   -3.2980    0.0000 H   0  0  0

+    3.7108   -2.7343    0.0000 H   0  0  0

+    3.1471   -1.5020    0.0000 H   0  0  0

+    1.2243   -2.8844    0.0000 H   0  0  0

+    2.5714   -2.7383    0.0000 H   0  0  0

+    2.4253   -1.3912    0.0000 H   0  0  0

+   -3.2718   -0.4497    0.0000 H   0  0  0

+   -2.3809   -1.1707    0.0000 H   0  0  0

+    4.4390    1.5002    0.0000 H   0  0  0

+    4.7410    2.8212    0.0000 H   0  0  0

+    3.4200    3.1232    0.0000 H   0  0  0

+   -5.0156    1.8433    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  7 12  1  0

+  7 13  2  0

+ 10 14  1  0

+ 11 15  2  0

+ 14 16  1  0

+ 14 17  2  0

+  1 18  1  0

+  3 19  1  0

+  4 20  1  0

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+ 10 27  1  0

+ 10 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 16 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+95-49-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.3143    0.9698    0.0017 C   0  0  0

+   -0.2950   -0.2720    0.0001 C   0  0  0

+    1.6936    1.0626    0.0019 C   0  0  0

+   -0.5252    2.2213   -0.0029 C   0  0  0

+    0.4765   -1.4207   -0.0014 C   0  0  0

+   -2.0271   -0.3894    0.0005 Cl  0  0  0

+    2.4638   -0.0851    0.0004 C   0  0  0

+    1.8553   -1.3266   -0.0012 C   0  0  0

+    2.1506    1.9937    0.0000 H   0  0  0

+    0.3361    2.7991    0.0000 H   0  0  0

+   -1.1030    3.0826    0.0000 H   0  0  0

+   -1.3865    1.6435    0.0000 H   0  0  0

+    0.0201   -2.3521    0.0000 H   0  0  0

+    3.4986   -0.0150    0.0000 H   0  0  0

+    2.4337   -2.1875    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  7 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16354-52-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 45                          1 V2000

+   -0.5330    0.0483   -0.0232 C   0  0  0

+    0.0567   -1.2764    0.1781 C   0  0  0

+    0.2759    1.1641   -0.1583 C   0  0  0

+   -1.9976    0.1671   -0.0722 C   0  0  0

+    1.4378   -1.4243    0.2358 C   0  0  0

+   -0.8231   -2.4358    0.3173 C   0  0  0

+    1.6657    1.0215   -0.1017 C   0  0  0

+   -0.3383    2.5245   -0.3658 C   0  0  0

+   -2.7885   -0.9916    0.0751 C   0  0  0

+   -2.6112    1.4064   -0.2614 C   0  0  0

+    2.2591   -0.3022    0.1007 C   0  0  0

+    2.0458   -2.7875    0.4435 C   0  0  0

+   -2.1610   -2.2959    0.2624 C   0  0  0

+    2.5192    2.1347   -0.2351 C   0  0  0

+   -0.3265    3.2962    0.9553 C   0  0  0

+   -4.1850   -0.8763    0.0281 C   0  0  0

+   -3.9848    1.4872   -0.3026 C   0  0  0

+    3.6634   -0.4146    0.1536 C   0  0  0

+    2.2924   -3.4481   -0.9143 C   0  0  0

+    3.8653    1.9582   -0.1748 C   0  0  0

+   -4.7628    0.3457   -0.1583 C   0  0  0

+    4.4304    0.6986    0.0178 C   0  0  0

+   -0.4086   -3.3928    0.0000 H   0  0  0

+   -1.3019    2.9233    0.0000 H   0  0  0

+   -1.0640    1.7755    0.0000 H   0  0  0

+   -2.0354    2.2759    0.0000 H   0  0  0

+    3.0777   -2.9388    0.0000 H   0  0  0

+    2.6756   -1.9563    0.0000 H   0  0  0

+   -2.7613   -3.1488    0.0000 H   0  0  0

+    2.1197    3.0980    0.0000 H   0  0  0

+    0.7163    3.2803    0.0000 H   0  0  0

+   -0.3106    4.3390    0.0000 H   0  0  0

+   -1.3693    3.3121    0.0000 H   0  0  0

+   -4.7788   -1.7337    0.0000 H   0  0  0

+   -4.4449    2.4231    0.0000 H   0  0  0

+    4.1112   -1.3565    0.0000 H   0  0  0

+    1.3153   -3.8128    0.0000 H   0  0  0

+    2.6571   -4.4252    0.0000 H   0  0  0

+    3.2695   -3.0834    0.0000 H   0  0  0

+    4.4879    2.7949    0.0000 H   0  0  0

+   -5.8025    0.4273    0.0000 H   0  0  0

+    5.4690    0.6040    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

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+  7 14  1  0

+  8 15  1  0

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+ 10 17  2  0

+ 11 18  1  0

+ 12 19  1  0

+ 14 20  2  0

+ 16 21  2  0

+ 18 22  2  0

+  7 11  2  0

+  9 13  1  0

+ 17 21  1  0

+ 20 22  1  0

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+  8 24  1  0

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+ 19 37  1  0

+ 19 38  1  0

+ 19 39  1  0

+ 20 40  1  0

+ 21 41  1  0

+ 22 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+867-27-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+    1.7837   -0.0749   -0.0847 P   0  0  0

+    0.4173   -0.5235   -0.8085 O   0  0  0

+    2.0266   -0.9900    1.2175 O   0  0  0

+    3.0159   -0.2556   -1.1051 O   0  0  0

+    1.6578    1.7126    0.4269 S   0  0  0

+   -0.6567   -0.0131   -0.0161 C   0  0  0

+    1.9994   -2.3494    0.7779 C   0  0  0

+    4.1458    0.3809   -0.5050 C   0  0  0

+   -1.9915   -0.4063   -0.6522 C   0  0  0

+   -3.3549    0.2415    0.3538 S   0  0  0

+   -4.7699   -0.3585   -0.6096 C   0  0  0

+   -6.0702    0.0801    0.0670 C   0  0  0

+    0.0249    0.7580    0.0000 H   0  0  0

+   -1.2092    0.8552    0.0000 H   0  0  0

+    0.9704   -2.3288    0.0000 H   0  0  0

+    1.9788   -3.3784    0.0000 H   0  0  0

+    3.0284   -2.3700    0.0000 H   0  0  0

+    4.6509   -0.5158    0.0000 H   0  0  0

+    5.0425    0.8860    0.0000 H   0  0  0

+    3.6407    1.2776    0.0000 H   0  0  0

+   -2.6731   -1.1775    0.0000 H   0  0  0

+   -1.4389   -1.2746    0.0000 H   0  0  0

+   -5.3568   -1.2040    0.0000 H   0  0  0

+   -4.1207   -1.1571    0.0000 H   0  0  0

+   -5.7413    1.0553    0.0000 H   0  0  0

+   -7.0454    0.4090    0.0000 H   0  0  0

+   -6.3991   -0.8951    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+194-03-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 28                          1 V2000

+    0.7522    0.0892   -0.0020 C   0  0  0

+   -0.7199    0.1045   -0.0014 C   0  0  0

+    1.4376    1.2032   -0.0011 C   0  0  0

+    1.4103   -1.2316    0.0025 C   0  0  0

+   -1.3629    1.2465    0.0006 C   0  0  0

+   -1.4241   -1.1904   -0.0021 C   0  0  0

+    0.7196    2.4890    0.0009 C   0  0  0

+    2.9085    1.1350   -0.0015 C   0  0  0

+    0.5498   -2.4247    0.0069 C   0  0  0

+    2.7203   -1.2900    0.0019 C   0  0  0

+   -0.6013    2.5070    0.0025 C   0  0  0

+   -2.8355    1.2383    0.0014 C   0  0  0

+   -0.7213   -2.3427   -0.0038 N   0  0  0

+   -2.7417   -1.1896   -0.0013 C   0  0  0

+    3.5058   -0.0407   -0.0029 C   0  0  0

+   -3.4773    0.0871    0.0000 C   0  0  0

+    1.2845    3.4367    0.0000 H   0  0  0

+    3.5071    2.0617    0.0000 H   0  0  0

+    1.0205   -3.4225    0.0000 H   0  0  0

+    3.2322   -2.2673    0.0000 H   0  0  0

+   -1.1368    3.4716    0.0000 H   0  0  0

+   -3.3969    2.1880    0.0000 H   0  0  0

+   -3.2941   -2.1447    0.0000 H   0  0  0

+    4.6079   -0.0910    0.0000 H   0  0  0

+   -4.5805    0.0793    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  4  9  1  0

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+  5 11  1  0

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+  7 11  2  0

+  9 13  2  0

+ 10 15  1  0

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+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1888-89-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+    1.8707    0.3641   -0.4547 C   0  0  0

+    0.6277    0.3641    0.4373 C   0  0  0

+    3.1261    0.3641    0.4199 C   0  0  0

+    2.6326   -0.8199   -0.2100 O   0  0  0

+   -0.6277    0.3641   -0.4373 C   0  0  0

+   -1.8707    0.3641    0.4547 C   0  0  0

+   -3.1261    0.3641   -0.4199 C   0  0  0

+   -2.6326   -0.8199    0.2100 O   0  0  0

+    1.8707    1.3056    0.0000 H   0  0  0

+    1.0985    1.1795    0.0000 H   0  0  0

+    0.1569    1.1795    0.0000 H   0  0  0

+    4.0352    0.1191    0.0000 H   0  0  0

+    3.2497    1.2975    0.0000 H   0  0  0

+   -0.1569    1.1795    0.0000 H   0  0  0

+   -1.0985    1.1795    0.0000 H   0  0  0

+   -1.8707    1.3056    0.0000 H   0  0  0

+   -3.2497    1.2975    0.0000 H   0  0  0

+   -4.0352    0.1191    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  5  6  1  0

+  6  7  1  0

+  6  8  1  0

+  3  4  1  0

+  7  8  1  0

+  1  9  1  0

+  2 10  1  0

+  2 11  1  0

+  3 12  1  0

+  3 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107-20-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  6                          1 V2000

+    1.2278   -0.0108   -0.4652 C   0  0  0

+    0.0872   -0.8083    0.1128 C   0  0  0

+    2.1834    0.2610    0.2213 O   0  0  0

+   -1.4310    0.1597    0.0195 Cl  0  0  0

+    0.7798    0.9320    0.0000 H   0  0  0

+   -0.5841   -1.6076    0.0000 H   0  0  0

+    0.7919   -1.5783    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+54-88-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -0.5579   -0.2145    0.0001 C   0  0  0

+   -1.4348   -1.3046   -0.0010 C   0  0  0

+    0.7907   -0.4216   -0.0007 N   0  0  0

+   -1.0675    1.0888   -0.0038 C   0  0  0

+   -2.7947   -1.0916   -0.0001 C   0  0  0

+   -0.8912   -2.7102   -0.0036 C   0  0  0

+    1.5977    0.5848    0.0004 N   0  0  0

+   -2.4283    1.2934   -0.0087 C   0  0  0

+   -3.2977    0.2061    0.0018 C   0  0  0

+    2.9491    0.3773   -0.0004 C   0  0  0

+   -4.6740    0.4174    0.0027 N   0  0  0

+    3.8263    1.4649    0.0007 C   0  0  0

+    3.4598   -0.9237    0.0035 C   0  0  0

+   -5.2055    1.7826    0.0048 C   0  0  0

+   -5.5905   -0.7255    0.0015 C   0  0  0

+    5.1884    1.2479    0.0004 C   0  0  0

+    4.8239   -1.1252    0.0031 C   0  0  0

+    5.6867   -0.0430   -0.0011 C   0  0  0

+   -0.4163    1.9046    0.0000 H   0  0  0

+   -3.4496   -1.9044    0.0000 H   0  0  0

+   -1.8648   -3.0867    0.0000 H   0  0  0

+   -0.5147   -3.6838    0.0000 H   0  0  0

+    0.0824   -2.3337    0.0000 H   0  0  0

+   -2.8092    2.2653    0.0000 H   0  0  0

+    3.4517    2.4392    0.0000 H   0  0  0

+    2.8102   -1.7408    0.0000 H   0  0  0

+   -4.2328    2.1613    0.0000 H   0  0  0

+   -5.5842    2.7553    0.0000 H   0  0  0

+   -6.1782    1.4039    0.0000 H   0  0  0

+   -6.4048   -0.0725    0.0000 H   0  0  0

+   -6.2435   -1.5398    0.0000 H   0  0  0

+   -4.7762   -1.3785    0.0000 H   0  0  0

+    5.8449    2.0594    0.0000 H   0  0  0

+    5.2067   -2.0963    0.0000 H   0  0  0

+    6.7184   -0.2014    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  7 10  1  0

+  9 11  1  0

+ 10 12  2  0

+ 10 13  1  0

+ 11 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 13 17  2  0

+ 16 18  2  0

+  8  9  1  0

+ 17 18  1  0

+  4 19  1  0

+  5 20  1  0

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+ 14 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1576-35-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    1.5406    0.3368   -0.2387 S   0  0  0

+   -0.2101    0.1723   -0.1255 C   0  0  0

+    2.1989   -0.4893    1.0367 N   0  0  0

+    1.9215   -0.3834   -1.4030 O   0  0  0

+    1.8162    1.7090    0.0065 O   0  0  0

+   -0.9466    1.0997    0.5871 C   0  0  0

+   -0.8475   -0.8812   -0.7541 C   0  0  0

+    1.9710   -1.8292    1.1734 N   0  0  0

+   -2.3203    0.9707    0.6759 C   0  0  0

+   -2.2207   -1.0102   -0.6653 C   0  0  0

+   -2.9569   -0.0857    0.0522 C   0  0  0

+   -4.4542   -0.2263    0.1491 C   0  0  0

+    3.1403   -0.2467    0.0000 H   0  0  0

+   -0.5653    1.9940    0.0000 H   0  0  0

+   -0.3309   -1.7048    0.0000 H   0  0  0

+    1.0595   -2.1672    0.0000 H   0  0  0

+    2.7195   -2.4496    0.0000 H   0  0  0

+   -2.8376    1.7939    0.0000 H   0  0  0

+   -2.6014   -1.9048    0.0000 H   0  0  0

+   -4.5451    0.7416    0.0000 H   0  0  0

+   -5.4221   -0.3172    0.0000 H   0  0  0

+   -4.3633   -1.1942    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  2  0

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+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+609-15-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    0.8244   -0.0658   -0.6517 C   0  0  0

+   -0.4770    0.6517   -0.4014 C   0  0  0

+    1.8844    0.4804    0.2698 C   0  0  0

+    0.6082   -1.8286   -0.3409 Cl  0  0  0

+   -1.5594   -0.0386   -0.0092 O   0  0  0

+   -0.5462    1.8483   -0.5537 O   0  0  0

+    2.7340    1.6462   -0.1663 C   0  0  0

+    2.0529   -0.0160    1.3576 O   0  0  0

+   -2.8133    0.6527    0.2320 C   0  0  0

+   -3.8775   -0.3576    0.6650 C   0  0  0

+    1.7055   -0.6797    0.0000 H   0  0  0

+    3.6019    1.0137    0.0000 H   0  0  0

+    3.3665    2.5141    0.0000 H   0  0  0

+    1.8661    2.2787    0.0000 H   0  0  0

+   -2.2013    1.5351    0.0000 H   0  0  0

+   -3.6285    1.3518    0.0000 H   0  0  0

+   -4.6169    0.4212    0.0000 H   0  0  0

+   -4.6563   -1.0970    0.0000 H   0  0  0

+   -3.1381   -1.1364    0.0000 H   0  0  0

+  2  1  1  0

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+  1 11  1  0

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+  7 14  1  0

+  9 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+57817-89-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+116122                          1 V2000

+    1.3751   -2.4117    0.0000 C   0  0  1

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+ 56116  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98033-22-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+   -0.2447   -0.5468   -0.0664 C   0  0  0

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+ 18 33  1  0

+ 19 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111901-45-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+   -1.2019   -0.1594   -0.2923 C   0  0  0

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+  5  6  1  0

+  9 11  1  0

+ 10 13  2  0

+ 14 17  1  0

+ 21 22  1  0

+  2 23  1  0

+  5 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 13 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97389-17-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.5722   -0.6252   -0.0017 C   0  0  0

+   -0.8854   -0.5273   -0.0010 C   0  0  0

+    1.3243    0.5524   -0.0012 C   0  0  0

+    1.4412   -1.6616    0.0025 N   0  0  0

+   -1.4813    0.7586    0.0002 C   0  0  0

+   -1.6556   -1.6142   -0.0020 N   0  0  0

+    0.6895    1.7969    0.0000 C   0  0  0

+    2.6516    0.1596   -0.0016 N   0  0  0

+    2.6702   -1.2039   -0.0002 C   0  0  0

+   -0.6632    1.9043    0.0012 C   0  0  0

+   -2.8142    0.8639    0.0009 N   0  0  0

+   -2.9650   -1.4857   -0.0017 C   0  0  0

+    1.5269    3.0499    0.0006 C   0  0  0

+    3.8194    1.0443   -0.0013 C   0  0  0

+    3.8087   -1.9832    0.0028 N   0  0  0

+   -3.5544   -0.2225    0.0004 C   0  0  0

+   -5.0565   -0.1009    0.0017 C   0  0  0

+   -1.1014    2.8454    0.0000 H   0  0  0

+   -3.5648   -2.3330    0.0000 H   0  0  0

+    2.3900    2.4731    0.0000 H   0  0  0

+    2.1037    3.9130    0.0000 H   0  0  0

+    0.6638    3.6267    0.0000 H   0  0  0

+    4.4463    0.2168    0.0000 H   0  0  0

+    4.6469    1.6712    0.0000 H   0  0  0

+    3.1925    1.8718    0.0000 H   0  0  0

+    3.7292   -3.0183    0.0000 H   0  0  0

+    4.7449   -1.5345    0.0000 H   0  0  0

+   -4.9727    0.9339    0.0000 H   0  0  0

+   -6.0913   -0.0171    0.0000 H   0  0  0

+   -5.1403   -1.1357    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 11 16  2  0

+ 16 17  1  0

+  7 10  2  0

+  8  9  1  0

+ 12 16  1  0

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+ 14 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+484-08-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -0.0140   -0.4256   -0.1012 C   0  0  0

+   -1.2840   -1.0341   -0.1660 C   0  0  0

+    0.0698    0.9858    0.0070 C   0  0  0

+    1.1613   -1.1955   -0.1363 C   0  0  0

+   -2.4018   -0.2052   -0.1197 C   0  0  0

+   -1.4124   -2.3795   -0.2703 O   0  0  0

+   -1.0394    1.7310    0.0467 N   0  0  0

+    1.3380    1.5910    0.0716 C   0  0  0

+    2.3751   -0.5776   -0.0713 C   0  0  0

+   -2.2438    1.1929   -0.0114 C   0  0  0

+   -3.8515   -0.4379   -0.1582 C   0  0  0

+   -1.6035   -2.8801    1.0544 C   0  0  0

+    2.4621    0.8193    0.0297 C   0  0  0

+    3.5126   -1.3224   -0.1053 O   0  0  0

+   -3.4833    1.7271    0.0112 O   0  0  0

+   -4.4241    0.7688   -0.0750 C   0  0  0

+    3.6835    1.4114    0.0921 O   0  0  0

+    3.1084   -2.6890   -0.2102 C   0  0  0

+    3.4557    2.8184    0.1949 C   0  0  0

+    1.1056   -2.2166    0.0000 H   0  0  0

+    1.4179    2.6105    0.0000 H   0  0  0

+   -4.3276   -1.3429    0.0000 H   0  0  0

+   -2.5589   -2.5154    0.0000 H   0  0  0

+   -1.9682   -3.8355    0.0000 H   0  0  0

+   -0.6481   -3.2448    0.0000 H   0  0  0

+   -5.4326    0.9383    0.0000 H   0  0  0

+    2.1278   -2.3990    0.0000 H   0  0  0

+    2.8184   -3.6696    0.0000 H   0  0  0

+    4.0890   -2.9790    0.0000 H   0  0  0

+    4.4652    2.9818    0.0000 H   0  0  0

+    3.2923    3.8279    0.0000 H   0  0  0

+    2.4462    2.6550    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 18 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57-64-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 59                          1 V2000

+   -6.3094    0.4645    0.5940 C   0  0  0

+   -7.3223    1.5134    0.1804 C   0  0  1

+   -5.1795    1.1157    1.0706 C   0  0  0

+   -6.3595   -0.9140    0.5561 C   0  0  0

+   -6.4664    2.8107    0.1159 C   0  0  1

+   -7.7325    1.2403   -1.2809 C   0  0  0

+   -8.5077    1.6173    1.1421 C   0  0  0

+   -5.3452    2.5071    1.0263 N   0  0  0

+   -4.0929    0.3600    1.5088 C   0  0  0

+   -5.2771   -1.6610    0.9969 C   0  0  0

+   -5.9551    2.8477   -1.2757 N   0  0  0

+   -7.0999    2.3844   -2.1008 C   0  0  0

+   -4.1341    3.0568    0.4024 C   0  0  0

+   -4.1442   -1.0173    1.4729 C   0  0  0

+   -5.3254   -3.0198    0.9603 O   0  0  0

+   -5.7398    4.2622   -1.6088 C   0  0  0

+   -4.9744   -3.6760   -0.1619 C   0  0  0

+   -5.1273   -5.0130   -0.2365 N   0  0  0

+   -4.5199   -3.0627   -1.1074 O   0  0  0

+   -4.7455   -5.7269   -1.4575 C   0  0  0

+   11.2154   -0.0388    0.0386 C   0  0  0

+   10.3093    0.9396   -0.3950 C   0  0  0

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+   10.8896   -1.4687   -0.1095 C   0  0  0

+   10.6241    2.2818   -0.2454 C   0  0  0

+    9.1306    0.5749   -0.9584 O   0  0  0

+   12.7226    1.6882    0.7577 C   0  0  0

+   11.8115   -2.4045    0.1909 O   0  0  0

+    9.7896   -1.8037   -0.5024 O   0  0  0

+   11.8247    2.6516    0.3281 C   0  0  0

+   -7.2405   -1.3562    0.0000 H   0  0  0

+   -6.9647    3.6613    0.0000 H   0  0  0

+   -8.7085    1.3788    0.0000 H   0  0  0

+   -7.5143    0.2790    0.0000 H   0  0  0

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+   -3.3016   -1.5289    0.0000 H   0  0  0

+   -4.7652    4.1139    0.0000 H   0  0  0

+   -5.5915    5.2368    0.0000 H   0  0  0

+   -6.7144    4.4105    0.0000 H   0  0  0

+   -6.0956   -5.1978    0.0000 H   0  0  0

+   -5.6148   -6.1918    0.0000 H   0  0  0

+   -4.2806   -6.5962    0.0000 H   0  0  0

+   -3.8762   -5.2620    0.0000 H   0  0  0

+   13.1552   -0.3142    0.0000 H   0  0  0

+    9.9036    2.9546    0.0000 H   0  0  0

+    8.1889    0.2835    0.0000 H   0  0  0

+   13.6736    1.9476    0.0000 H   0  0  0

+   12.5033   -3.1068    0.0000 H   0  0  0

+   12.0790    3.6040    0.0000 H   0  0  0

+  1  2  1  0

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+ 21 22  1  0

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+ 21 24  1  0

+ 22 25  2  0

+ 22 26  1  0

+ 23 27  1  0

+ 24 28  1  0

+ 24 29  2  0

+ 25 30  1  0

+  5  8  1  0

+ 10 14  1  0

+ 11 12  1  0

+ 27 30  2  0

+  4 31  1  0

+  5 32  1  0

+  6 33  1  0

+  6 34  1  0

+  7 35  1  0

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+  9 38  1  0

+ 12 39  1  0

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+ 23 52  1  0

+ 25 53  1  0

+ 26 54  1  0

+ 27 55  1  0

+ 28 56  1  0

+ 30 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106-40-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -2.7262    0.0001    0.0018 C   0  0  0

+   -2.0302   -1.2022    0.0013 C   0  0  0

+   -2.0304    1.2021    0.0014 C   0  0  0

+   -4.1234    0.0001   -0.0032 N   0  0  0

+   -0.6494   -1.1991    0.0005 C   0  0  0

+   -0.6491    1.1989    0.0006 C   0  0  0

+    0.0412    0.0001    0.0002 C   0  0  0

+    1.9322    0.0000   -0.0003 Br  0  0  0

+   -2.5486   -2.1035    0.0000 H   0  0  0

+   -2.5487    2.1035    0.0000 H   0  0  0

+   -4.6433    0.9006    0.0000 H   0  0  0

+   -4.6433   -0.9004    0.0000 H   0  0  0

+   -0.1280   -2.0987    0.0000 H   0  0  0

+   -0.1277    2.0985    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

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+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+80984-66-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 35                          1 V2000

+    0.7424    0.0001   -0.0026 C   0  0  0

+   -0.7427   -0.0002   -0.0020 C   0  0  0

+    1.4691    1.1789    0.1784 C   0  0  0

+    1.4693   -1.1789   -0.1785 C   0  0  0

+   -1.4696    1.1780    0.1788 C   0  0  0

+   -1.4693   -1.1793   -0.1817 C   0  0  0

+    0.7656    2.4998    0.3820 C   0  0  0

+    2.8495    1.1772    0.1770 C   0  0  0

+    0.7666   -2.5014   -0.3739 C   0  0  0

+    2.8501   -1.1761   -0.1802 C   0  0  0

+   -0.7669    2.4994    0.3819 C   0  0  0

+   -2.8504    1.1755    0.1786 C   0  0  0

+   -0.7659   -2.5005   -0.3837 C   0  0  0

+   -2.8497   -1.1774   -0.1813 C   0  0  0

+   -0.0007    2.8324   -0.8263 N   0  0  0

+    3.5503    0.0009   -0.0046 C   0  0  0

+    0.0024   -2.8281    0.8375 N   0  0  0

+   -3.5506   -0.0010   -0.0012 C   0  0  0

+    1.4681    3.2607    0.0000 H   0  0  0

+    3.3617    2.0773    0.0000 H   0  0  0

+    1.4673   -3.2639    0.0000 H   0  0  0

+    3.3629   -2.0758    0.0000 H   0  0  0

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+   -1.4660   -3.2636    0.0000 H   0  0  0

+   -3.3620   -2.0774    0.0000 H   0  0  0

+   -0.0010    3.8680    0.0000 H   0  0  0

+    4.5859    0.0012    0.0000 H   0  0  0

+    0.0029   -3.8637    0.0000 H   0  0  0

+   -4.5862   -0.0012    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

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+  6 13  1  0

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+  7 15  1  0

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+  7 11  1  0

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+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+27108-42-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 12                          1 V2000

+   -3.1755   -0.0492    0.0285 C   0  0  0

+   -4.0769    0.9188    0.2870 N   0  0  0

+   -2.0392   -0.1203    0.7473 O   0  0  0

+   -3.3905   -0.8608   -0.8499 O   0  0  0

+   -5.3133    0.9962   -0.4950 C   0  0  0

+   -1.1671   -1.0569    0.4972 N   0  0  0

+    7.3990    0.1766   -0.1056 Cl  0  0  0

+   -3.6797    1.7587    0.0000 H   0  0  0

+   -5.2552    1.9235    0.0000 H   0  0  0

+   -6.2406    1.0543    0.0000 H   0  0  0

+   -5.3714    0.0689    0.0000 H   0  0  0

+   -1.4394   -1.9452    0.0000 H   0  0  0

+   -0.2616   -0.8486    0.0000 H   0  0  0

+    8.3281    0.1766    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  5  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+123-77-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    1.7425    0.0057   -0.0014 C   0  0  0

+    0.4590    0.4168   -0.0004 N   0  0  0

+    2.7403    0.9117   -0.0006 N   0  0  0

+    2.0001   -1.1813    0.0020 O   0  0  0

+   -0.4590   -0.4168   -0.0011 N   0  0  0

+   -1.7425   -0.0057   -0.0001 C   0  0  0

+   -2.7403   -0.9117   -0.0009 N   0  0  0

+   -2.0001    1.1813    0.0016 O   0  0  0

+    3.7029    0.6034    0.0000 H   0  0  0

+    2.5260    1.8995    0.0000 H   0  0  0

+   -3.7029   -0.6034    0.0000 H   0  0  0

+   -2.5260   -1.8995    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  5  6  1  0

+  6  7  1  0

+  6  8  2  0

+  3  9  1  0

+  3 10  1  0

+  7 11  1  0

+  7 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+294-93-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+    1.0174   -2.1251   -0.4072 C   0  0  0

+   -0.2590   -2.3393    0.4086 C   0  0  0

+    1.9649   -1.3942    0.3739 O   0  0  0

+   -1.3936   -1.9630   -0.3744 O   0  0  0

+    2.3534   -0.2597   -0.4033 C   0  0  0

+   -2.1378   -1.0223    0.4022 C   0  0  0

+    2.1246    1.0170    0.4083 C   0  0  0

+   -2.3427    0.2592   -0.4082 C   0  0  0

+    1.3882    1.9557   -0.3781 O   0  0  0

+   -1.9551    1.3874    0.3786 O   0  0  0

+    0.2599    2.3538    0.4032 C   0  0  0

+   -1.0217    2.1352   -0.4035 C   0  0  0

+    0.8444   -3.0067    0.0000 H   0  0  0

+    1.7816   -2.5976    0.0000 H   0  0  0

+   -0.8251   -3.0370    0.0000 H   0  0  0

+    0.1934   -3.1155    0.0000 H   0  0  0

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+   -3.0192   -0.8484    0.0000 H   0  0  0

+   -2.6060   -1.7891    0.0000 H   0  0  0

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+    2.5901    1.7855    0.0000 H   0  0  0

+   -3.0348    0.8320    0.0000 H   0  0  0

+   -3.1228   -0.1864    0.0000 H   0  0  0

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+ 12 27  1  0

+ 12 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+207-08-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+   -1.9852   -0.0002    0.0025 C   0  0  0

+   -1.2040   -1.1603    0.0032 C   0  0  0

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+ 17 29  1  0

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+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+36167-69-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 51                          1 V2000

+   -5.8502   -1.3429   -0.4549 C   0  0  0

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+ 28 52  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92339-11-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+106107                          1 V2000

+   -1.9140   -2.6604   -0.0644 C   0  0  0

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+ 62106  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+122587-22-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.0107   -0.3491    0.0037 C   0  0  0

+   -0.0856   -1.3326    0.0031 O   0  0  0

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+   -1.0584    2.4389    0.0017 Cl  0  0  0

+   -2.9862   -1.7746   -0.0030 O   0  0  0

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+    2.3357    1.6966   -0.0032 Cl  0  0  0

+   -4.4072   -1.6240   -0.0054 C   0  0  0

+    2.3966   -2.7673    0.0019 O   0  0  0

+    3.4750   -0.9541   -0.0011 O   0  5  0

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+  5  6  2  0

+ 12 15  1  0

+ 12 16  1  0

+ 12 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105-60-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -1.1476    0.0152   -0.0688 C   0  0  0

+   -0.3927   -1.1333   -0.7044 C   0  0  0

+   -0.5790    1.2173    0.0333 N   0  0  0

+   -2.2749   -0.1572    0.3441 O   0  0  0

+    0.7246   -1.5660    0.2481 C   0  0  0

+    0.7838    1.4430   -0.4751 C   0  0  0

+    1.9623   -0.7101    0.0489 C   0  0  0

+    1.7757    0.7406    0.4541 C   0  0  0

+   -1.3715   -1.3984    0.0000 H   0  0  0

+   -0.4459   -2.1460    0.0000 H   0  0  0

+   -1.1899    2.0267    0.0000 H   0  0  0

+    0.1789   -2.4207    0.0000 H   0  0  0

+    1.4547   -2.2698    0.0000 H   0  0  0

+    1.5652    2.0894    0.0000 H   0  0  0

+    0.3633    2.3658    0.0000 H   0  0  0

+    2.3997   -1.6250    0.0000 H   0  0  0

+    2.9349   -0.4231    0.0000 H   0  0  0

+    2.7825    0.6191    0.0000 H   0  0  0

+    2.1406    1.6867    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+879-39-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.2011    0.8745    0.0031 C   0  0  0

+   -1.0021   -0.4942    0.0020 C   0  0  0

+   -0.1163    1.7314    0.0028 C   0  0  0

+   -2.5762    1.4221   -0.0017 N   0  3  0

+    0.2842   -1.0069    0.0007 C   0  0  0

+   -2.3650   -1.5695    0.0029 Cl  0  0  0

+    1.1692    1.2210    0.0015 C   0  0  0

+   -2.7518    2.6274   -0.0008 O   0  0  0

+   -3.5322    0.6674   -0.0065 O   0  5  0

+    1.3702   -0.1490    0.0004 C   0  0  0

+    0.5344   -2.7248   -0.0012 Cl  0  0  0

+    2.5308    2.2979    0.0005 Cl  0  0  0

+    2.9834   -0.7902   -0.0018 Cl  0  0  0

+   -0.2667    2.7590    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  7 12  1  0

+ 10 13  1  0

+  7 10  1  0

+  3 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+21846-26-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    0.4038   -0.6277    0.0098 C   0  0  0

+   -1.0799   -0.6076    0.0007 C   0  0  0

+    0.8861    0.6637   -0.1833 C   0  0  0

+    1.3074   -1.6787    0.1776 C   0  0  0

+   -1.5248    0.6963   -0.1981 C   0  0  0

+   -2.0137   -1.6346    0.1520 C   0  0  0

+   -0.3063    1.5774   -0.3262 C   0  0  0

+    2.2442    0.9010   -0.2132 C   0  0  0

+    2.6641   -1.4323    0.1446 C   0  0  0

+   -2.8754    0.9702   -0.2450 C   0  0  0

+   -3.3626   -1.3513    0.1037 C   0  0  0

+   -0.2994    2.6059    0.8065 C   0  0  0

+    3.1340   -0.1459   -0.0510 C   0  0  0

+   -3.7952   -0.0523   -0.0943 C   0  0  0

+    4.6177    0.1160   -0.0840 C   0  0  0

+    0.9621   -2.6532    0.0000 H   0  0  0

+   -1.6954   -2.6183    0.0000 H   0  0  0

+    0.6223    2.0319    0.0000 H   0  0  0

+    2.5955    1.8734    0.0000 H   0  0  0

+    3.3302   -2.2230    0.0000 H   0  0  0

+   -3.1997    1.9519    0.0000 H   0  0  0

+   -4.0507   -2.1230    0.0000 H   0  0  0

+    0.7345    2.5990    0.0000 H   0  0  0

+   -0.2925    3.6398    0.0000 H   0  0  0

+   -1.3333    2.6128    0.0000 H   0  0  0

+   -4.8073    0.1587    0.0000 H   0  0  0

+    4.7974   -0.9022    0.0000 H   0  0  0

+    5.6359    0.2957    0.0000 H   0  0  0

+    4.4380    1.1342    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  8 13  2  0

+ 10 14  2  0

+ 13 15  1  0

+  5  7  1  0

+  9 13  1  0

+ 11 14  1  0

+  4 16  1  0

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+ 10 21  1  0

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+ 12 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+39638-73-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+    0.7259    0.5650   -0.3710 C   0  0  1

+   -0.7049    0.2788   -0.2396 N   0  0  0

+    1.3227    0.8679    1.0271 C   0  0  1

+    1.4205   -0.6324   -0.7814 O   0  0  0

+   -1.6031    1.0488   -0.8804 C   0  0  0

+   -1.1200   -0.7719    0.5284 C   0  0  0

+    2.8061    0.4666    0.8403 C   0  0  1

+    1.2378    2.2704    1.2875 O   0  0  0

+    2.7905   -0.4838   -0.3726 C   0  0  1

+   -2.9097    0.8125   -0.7795 N   0  0  0

+   -1.2136    1.9802   -1.5656 O   0  0  0

+   -2.4481   -1.0253    0.6411 C   0  0  0

+    3.5777    1.6275    0.5258 O   0  0  0

+    3.3501   -1.8467    0.0401 C   0  0  0

+   -3.3628   -0.1920   -0.0419 C   0  0  0

+   -2.8923   -2.0655    1.3992 O   0  0  0

+    3.3172   -2.7340   -1.0795 O   0  0  0

+   -4.7162   -0.4252    0.0538 N   0  0  0

+    0.3999    1.5060    0.0000 H   0  0  0

+    1.4248   -0.1227    0.0000 H   0  0  0

+   -0.4849   -1.5390    0.0000 H   0  0  0

+    3.7570    0.1709    0.0000 H   0  0  0

+    1.1776    3.2644    0.0000 H   0  0  0

+    3.7691   -0.2991    0.0000 H   0  0  0

+    4.1289    2.4569    0.0000 H   0  0  0

+    4.2600   -2.2513    0.0000 H   0  0  0

+    4.0643   -1.1528    0.0000 H   0  0  0

+   -3.2834   -2.9813    0.0000 H   0  0  0

+    3.2803   -3.7292    0.0000 H   0  0  0

+   -5.3533    0.3402    0.0000 H   0  0  0

+   -5.0604   -1.3597    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

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+ 14 17  1  0

+ 15 18  1  0

+  7  9  1  0

+ 12 15  1  0

+  1 19  1  0

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+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+122-97-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    0.6008    0.0019   -0.4509 C   0  0  0

+    1.2465   -1.1965   -0.2091 C   0  0  0

+    1.2485    1.1978   -0.2048 C   0  0  0

+   -0.8070    0.0042   -0.9886 C   0  0  0

+    2.5397   -1.1986    0.2786 C   0  0  0

+    2.5421    1.1957    0.2831 C   0  0  0

+   -1.7981   -0.0005    0.1770 C   0  0  0

+    3.1876   -0.0023    0.5247 C   0  0  0

+   -3.2274    0.0018   -0.3689 C   0  0  0

+   -4.1531   -0.0026    0.7197 O   0  0  0

+    0.7228   -2.0720    0.0000 H   0  0  0

+    0.7271    2.0747    0.0000 H   0  0  0

+   -0.2973    0.8880    0.0000 H   0  0  0

+   -1.3194    0.8864    0.0000 H   0  0  0

+    3.0611   -2.0755    0.0000 H   0  0  0

+    3.0658    2.0712    0.0000 H   0  0  0

+   -2.3077   -0.8843    0.0000 H   0  0  0

+   -1.2857   -0.8827    0.0000 H   0  0  0

+    4.2078   -0.0034    0.0000 H   0  0  0

+   -2.7178    0.8856    0.0000 H   0  0  0

+   -3.7398    0.8840    0.0000 H   0  0  0

+   -5.1733   -0.0074    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

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+  9 10  1  0

+  6  8  2  0

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+  5 15  1  0

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+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+41840-28-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 32                          1 V2000

+    3.9655    0.0614    0.0347 C   0  0  0

+    2.7759   -0.7638   -0.0763 O   0  0  0

+    3.9040    0.8729    1.3303 C   0  0  0

+    5.2068   -0.8329    0.0515 C   0  0  0

+    4.0390    1.0136   -1.1606 C   0  0  0

+    1.5564   -0.1928   -0.0601 C   0  0  0

+    0.1117   -1.2012   -0.0341 S   0  0  0

+    1.4523    1.0179   -0.0635 O   0  0  0

+   -1.4839   -0.4541   -0.0129 C   0  0  0

+   -2.5591   -1.2270    0.0066 N   0  0  0

+   -1.5791    0.8670   -0.0114 N   0  0  0

+   -3.7717   -0.6985    0.0233 C   0  0  0

+   -2.7612    1.4597    0.0047 C   0  0  0

+   -3.9080    0.6807    0.0202 C   0  0  0

+   -4.9899   -1.5853    0.0449 C   0  0  0

+   -2.8605    2.9635    0.0068 C   0  0  0

+    4.9257    0.9503    0.0000 H   0  0  0

+    3.8266    1.8946    0.0000 H   0  0  0

+    2.8823    0.7955    0.0000 H   0  0  0

+    4.6078   -1.6643    0.0000 H   0  0  0

+    6.0382   -1.4319    0.0000 H   0  0  0

+    5.8058   -0.0015    0.0000 H   0  0  0

+    5.0606    0.9347    0.0000 H   0  0  0

+    4.1179    2.0352    0.0000 H   0  0  0

+    3.0174    1.0925    0.0000 H   0  0  0

+   -4.8360    1.1151    0.0000 H   0  0  0

+   -5.5930   -0.7569    0.0000 H   0  0  0

+   -5.8183   -2.1884    0.0000 H   0  0  0

+   -4.3868   -2.4137    0.0000 H   0  0  0

+   -1.8380    3.0310    0.0000 H   0  0  0

+   -2.9280    3.9860    0.0000 H   0  0  0

+   -3.8830    2.8960    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  6  7  1  0

+  6  8  2  0

+  7  9  1  0

+  9 10  2  0

+  9 11  1  0

+ 10 12  1  0

+ 11 13  2  0

+ 12 14  2  0

+ 12 15  1  0

+ 13 16  1  0

+ 13 14  1  0

+  3 17  1  0

+  3 18  1  0

+  3 19  1  0

+  4 20  1  0

+  4 21  1  0

+  4 22  1  0

+  5 23  1  0

+  5 24  1  0

+  5 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+32740-01-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 38                          1 V2000

+    0.5054    0.0295    0.0033 C   0  0  0

+    0.1662   -1.3484    0.0003 C   0  0  0

+    1.9279    0.4066    0.0024 C   0  0  0

+   -0.4256    0.9708    0.0013 N   0  0  0

+   -1.1745   -1.7363    0.0010 C   0  0  0

+    1.2193   -2.3612   -0.0038 C   0  0  0

+    2.9130   -0.6023   -0.0013 C   0  0  0

+    2.3120    1.7493    0.0046 C   0  0  0

+   -1.7213    0.6702   -0.0032 C   0  0  0

+   -2.1480   -0.7318    0.0045 C   0  0  0

+   -1.5614   -3.1928   -0.0026 C   0  0  0

+    2.5196   -2.0085   -0.0046 C   0  0  0

+    4.2667   -0.2403   -0.0022 C   0  0  0

+    3.6496    2.0740    0.0032 C   0  0  0

+   -2.7098    1.6734   -0.0058 C   0  0  0

+   -3.5232   -1.0291    0.0058 C   0  0  0

+    4.6184    1.0784    0.0005 C   0  0  0

+   -4.0228    1.3217   -0.0109 C   0  0  0

+   -2.3144    3.1275   -0.0025 C   0  0  0

+   -4.4262   -0.0123    0.0098 C   0  0  0

+    0.9592   -3.3776    0.0000 H   0  0  0

+    1.5853    2.5060    0.0000 H   0  0  0

+   -2.5754   -2.9235    0.0000 H   0  0  0

+   -1.8307   -4.2068    0.0000 H   0  0  0

+   -0.5474   -3.4621    0.0000 H   0  0  0

+    3.2585   -2.7533    0.0000 H   0  0  0

+    5.0088   -0.9819    0.0000 H   0  0  0

+    3.9400    3.0821    0.0000 H   0  0  0

+   -3.8491   -2.0263    0.0000 H   0  0  0

+    5.6334    1.3436    0.0000 H   0  0  0

+   -4.7527    2.0753    0.0000 H   0  0  0

+   -1.3020    2.8522    0.0000 H   0  0  0

+   -2.0391    4.1399    0.0000 H   0  0  0

+   -3.3268    3.4028    0.0000 H   0  0  0

+   -5.4509   -0.2374    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

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+ 15 18  2  0

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+ 16 20  2  0

+  7 12  1  0

+  9 10  1  0

+ 14 17  1  0

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+  6 21  1  0

+  8 22  1  0

+ 11 23  1  0

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+ 13 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+140-10-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    0.9624    0.2664   -0.0009 C   0  0  0

+   -0.4700    0.6046    0.0001 C   0  0  0

+    1.9242    1.2815    0.0004 C   0  0  0

+    1.3687   -1.0720    0.0028 C   0  0  0

+   -1.3950   -0.3775   -0.0011 C   0  0  0

+    3.2644    0.9564   -0.0005 C   0  0  0

+    2.7123   -1.3807    0.0019 C   0  0  0

+   -2.8182   -0.0415   -0.0002 C   0  0  0

+    3.6584   -0.3702   -0.0027 C   0  0  0

+   -3.7431   -1.0235   -0.0014 O   0  0  0

+   -3.1680    1.1234    0.0016 O   0  0  0

+   -0.7685    1.5986    0.0000 H   0  0  0

+    1.6302    2.2769    0.0000 H   0  0  0

+    0.6605   -1.8307    0.0000 H   0  0  0

+   -1.0965   -1.3715    0.0000 H   0  0  0

+    3.9795    1.7087    0.0000 H   0  0  0

+    3.0153   -2.3734    0.0000 H   0  0  0

+    4.6685   -0.6087    0.0000 H   0  0  0

+   -4.4547   -1.7790    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  1  0

+  8 11  2  0

+  7  9  1  0

+  2 12  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  9 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+32306-29-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+   -2.0666   -0.1577   -0.0360 C   0  0  0

+   -3.5436   -0.1050    0.0093 C   0  0  0

+   -1.2314   -0.5977    0.9521 C   0  0  0

+   -1.2769    0.2124   -1.0603 O   0  0  0

+   -4.2232    0.9832   -0.5404 C   0  0  0

+   -4.2642   -1.1455    0.5967 C   0  0  0

+    0.0621   -0.4363    0.3994 C   0  0  0

+   -0.1070    0.0529   -0.8007 N   0  0  0

+   -5.6012    1.0263   -0.4948 C   0  0  0

+   -5.6424   -1.0901    0.6357 C   0  0  0

+    1.2440   -0.7347    0.9963 O   0  0  0

+   -6.3096   -0.0061    0.0942 C   0  0  0

+    2.4039   -0.3643   -0.0571 P   0  0  0

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+ 20 35  1  0

+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+116355-83-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+109108                          1 V2000

+   -1.8810   -1.4859    1.5632 C   0  0  0

+   -3.2477   -1.4189    0.8787 C   0  0  0

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+ 50109  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95-85-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -1.1591    0.8032    0.0018 C   0  0  0

+   -1.6781   -0.4896    0.0004 C   0  0  0

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+   -0.8205   -1.5770   -0.0011 C   0  0  0

+   -3.0246   -0.6835    0.0009 O   0  0  0

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+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+114460-41-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+    0.1580   -0.8861    0.0157 C   0  0  0

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+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1330-20-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 54                          1 V2000

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+   15.4910   -0.8039    0.0000 H   0  0  0

+   13.0547   -3.2959    0.0000 H   0  0  0

+   14.3047   -3.9995    0.0000 H   0  0  0

+   15.0083   -2.7495    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  2  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+  9 10  2  0

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+ 11 15  2  0

+ 13 16  2  0

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+ 19 22  2  0

+ 21 23  2  0

+ 23 24  1  0

+  6  8  2  0

+ 15 16  1  0

+ 22 23  1  0

+  1 25  1  0

+  4 26  1  0

+  5 27  1  0

+  5 28  1  0

+  5 29  1  0

+  6 30  1  0

+  7 31  1  0

+  7 32  1  0

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+ 21 50  1  0

+ 22 51  1  0

+ 24 52  1  0

+ 24 53  1  0

+ 24 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2523-37-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.7419   -0.6099   -0.0005 C   0  0  0

+   -0.7420   -0.6096    0.0004 C   0  0  0

+    1.2057    0.6881   -0.1977 C   0  0  0

+    1.6605   -1.6481    0.1619 C   0  0  0

+   -1.2055    0.6882   -0.1963 C   0  0  0

+   -1.6611   -1.6486    0.1582 C   0  0  0

+    0.0001    1.5855   -0.3332 C   0  0  0

+    2.5597    0.9437   -0.2369 C   0  0  0

+    3.0139   -1.3832    0.1205 C   0  0  0

+   -2.5599    0.9441   -0.2351 C   0  0  0

+   -3.0140   -1.3833    0.1183 C   0  0  0

+    0.0008    2.6149    0.7987 C   0  0  0

+    3.4650   -0.0913   -0.0800 C   0  0  0

+   -3.4651   -0.0904   -0.0782 C   0  0  0

+    1.3289   -2.6272    0.0000 H   0  0  0

+   -1.3296   -2.6278    0.0000 H   0  0  0

+   -0.9235    2.0498    0.0000 H   0  0  0

+    2.8974    1.9208    0.0000 H   0  0  0

+    3.6909   -2.1644    0.0000 H   0  0  0

+   -2.8974    1.9212    0.0000 H   0  0  0

+   -3.6913   -2.1643    0.0000 H   0  0  0

+    1.0346    2.6142    0.0000 H   0  0  0

+    0.0015    3.6487    0.0000 H   0  0  0

+   -1.0330    2.6156    0.0000 H   0  0  0

+    4.4799    0.1053    0.0000 H   0  0  0

+   -4.4800    0.1064    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

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+  5  7  1  0

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+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-33-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+    2.7831   -0.1918   -0.2275 C   0  0  0

+    3.7853    0.4496    0.4893 C   0  0  0

+    1.4956    0.3526   -0.2726 N   0  0  0

+    3.0638   -1.3717   -0.9038 C   0  0  0

+    5.0556   -0.0903    0.5314 C   0  0  0

+    3.4868    1.7335    1.2197 C   0  0  0

+    0.4291   -0.4131    0.0321 C   0  0  0

+    4.3378   -1.9037   -0.8619 C   0  0  0

+    5.3305   -1.2684   -0.1390 C   0  0  0

+    3.5993    2.9106    0.2487 C   0  0  0

+   -0.9316    0.1270   -0.1185 C   0  0  0

+    0.5912   -1.5506    0.4314 O   0  0  0

+   -2.0945   -0.6636    0.1979 C   0  0  0

+   -1.1505    1.4145   -0.5633 C   0  0  0

+   -3.2972   -0.0806    0.0273 C   0  0  0

+   -2.8770    1.5472   -0.5608 S   0  0  0

+   -4.6405   -0.6528    0.2715 N   0  3  0

+   -5.6354    0.0183    0.0632 O   0  0  0

+   -4.7508   -1.7947    0.6808 O   0  5  0

+    1.3860    1.3331    0.0000 H   0  0  0

+    2.3120   -2.0106    0.0000 H   0  0  0

+    5.8108    0.5446    0.0000 H   0  0  0

+    2.6262    2.2160    0.0000 H   0  0  0

+    2.6979    1.1410    0.0000 H   0  0  0

+    4.4234   -2.8866    0.0000 H   0  0  0

+    6.2445   -1.6400    0.0000 H   0  0  0

+    4.5815    2.8167    0.0000 H   0  0  0

+    3.6932    3.8928    0.0000 H   0  0  0

+    2.6171    3.0045    0.0000 H   0  0  0

+   -2.0227   -1.6476    0.0000 H   0  0  0

+   -0.4855    2.1434    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  8  9  2  0

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+  4 21  1  0

+  5 22  1  0

+  6 23  1  0

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+  9 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+616-72-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    1.1970   -0.0717   -0.0198 C   0  0  0

+   -0.0002   -0.7630   -0.0027 C   0  0  0

+    1.1970    1.3104   -0.0183 C   0  0  0

+    2.4788   -0.8118   -0.0336 N   0  3  0

+   -1.1970   -0.0720    0.0160 C   0  0  0

+   -0.0002    2.0017    0.0004 C   0  0  0

+    2.5020    2.0639   -0.0366 C   0  0  0

+    2.7926   -1.4682   -1.0104 O   0  0  0

+    3.2199   -0.7643    0.9318 O   0  5  0

+   -1.1970    1.3106    0.0176 C   0  0  0

+   -2.4787   -0.8121    0.0339 N   0  3  0

+   -2.5020    2.0640    0.0379 C   0  0  0

+   -2.7895   -1.4683    1.0119 O   0  0  0

+   -3.2227   -0.7650   -0.9293 O   0  5  0

+   -0.0002   -1.7997    0.0000 H   0  0  0

+   -0.0002    3.0384    0.0000 H   0  0  0

+    3.0204    1.1661    0.0000 H   0  0  0

+    3.3998    2.5823    0.0000 H   0  0  0

+    1.9836    2.9617    0.0000 H   0  0  0

+   -1.9837    2.9618    0.0000 H   0  0  0

+   -3.3998    2.5823    0.0000 H   0  0  0

+   -3.0203    1.1662    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

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+  2  5  2  0

+  3  6  1  0

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+  6 10  2  0

+  2 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+  7 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+119-32-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.3374    0.0923   -0.0005 C   0  0  0

+   -0.0783   -1.2628    0.0909 C   0  0  0

+    0.7070    0.9933   -0.0737 C   0  0  0

+   -1.7354    0.5775   -0.0260 N   0  3  0

+    1.2266   -1.7209    0.1093 C   0  0  0

+   -1.2203   -2.2428    0.1711 C   0  0  0

+    2.0186    0.5366   -0.0555 C   0  0  0

+   -2.4493    0.3280   -0.9808 O   0  0  0

+   -2.1720    1.2263    0.9078 O   0  5  0

+    2.2753   -0.8256    0.0364 C   0  0  0

+    3.0770    1.4450   -0.1289 N   0  0  0

+    0.5128    2.0122    0.0000 H   0  0  0

+    1.4169   -2.7405    0.0000 H   0  0  0

+   -1.8958   -1.4557    0.0000 H   0  0  0

+   -2.0074   -2.9183    0.0000 H   0  0  0

+   -0.5448   -3.0299    0.0000 H   0  0  0

+    3.2535   -1.1705    0.0000 H   0  0  0

+    4.0556    1.1011    0.0000 H   0  0  0

+    2.8855    2.4644    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91642-47-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 33                          1 V2000

+   -2.0051    0.0505   -0.0042 C   0  0  0

+   -3.1607   -0.6466   -0.0035 O   0  0  0

+   -2.3229    1.3934   -0.0012 C   0  0  0

+   -0.7004   -0.4979   -0.0022 C   0  0  0

+   -4.1952    0.2052   -0.0001 C   0  0  0

+   -3.7235    1.4720    0.0014 C   0  0  0

+    0.3809    0.3230   -0.0032 C   0  0  0

+   -5.6248   -0.1793    0.0021 N   0  3  0

+    1.6834   -0.2244   -0.0012 C   0  0  0

+   -6.4869    0.6811    0.0052 O   0  0  0

+   -5.9389   -1.3561    0.0009 O   0  5  0

+    2.7587    0.5918   -0.0023 O   0  0  0

+    1.8361   -1.4319    0.0014 O   0  0  0

+    3.9148   -0.2480    0.0002 C   0  0  0

+    5.1752    0.6194   -0.0008 C   0  0  0

+    6.4131   -0.2799    0.0019 C   0  0  0

+    7.6735    0.5875    0.0009 C   0  0  0

+    8.9113   -0.3117    0.0036 C   0  0  0

+   -1.6528    2.1934    0.0000 H   0  0  0

+   -0.5695   -1.5332    0.0000 H   0  0  0

+   -4.2946    2.3454    0.0000 H   0  0  0

+    0.2500    1.3583    0.0000 H   0  0  0

+    3.2100   -1.0176    0.0000 H   0  0  0

+    4.5998   -1.0353    0.0000 H   0  0  0

+    5.8800    1.3890    0.0000 H   0  0  0

+    4.4902    1.4067    0.0000 H   0  0  0

+    5.7083   -1.0495    0.0000 H   0  0  0

+    7.0981   -1.0672    0.0000 H   0  0  0

+    8.3783    1.3571    0.0000 H   0  0  0

+    6.9885    1.3748    0.0000 H   0  0  0

+    8.2980   -1.1560    0.0000 H   0  0  0

+    9.7556   -0.9250    0.0000 H   0  0  0

+    9.5246    0.5326    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

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+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+921-14-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    0.0221   -0.3418   -0.4439 N   0  0  0

+   -1.1032    0.5486   -0.1293 C   0  0  0

+    1.2014    0.2125    0.2344 C   0  0  0

+   -0.2643   -1.6177    0.1917 N   0  0  0

+   -2.3566    0.0644   -0.8610 C   0  0  0

+   -1.3568    0.5364    1.3795 C   0  0  0

+    2.4092   -0.6907   -0.0231 C   0  0  0

+    1.4886    1.6146   -0.3062 C   0  0  0

+   -0.7951    1.5081    0.0000 H   0  0  0

+    0.4095    0.8357    0.0000 H   0  0  0

+   -1.2262   -1.9182    0.0000 H   0  0  0

+    0.4769   -2.3005    0.0000 H   0  0  0

+   -2.7197    1.0045    0.0000 H   0  0  0

+   -3.2967   -0.2987    0.0000 H   0  0  0

+   -1.9935   -0.8757    0.0000 H   0  0  0

+   -1.4052    1.5430    0.0000 H   0  0  0

+   -2.3634    0.4880    0.0000 H   0  0  0

+   -1.3084   -0.4702    0.0000 H   0  0  0

+    1.8057   -1.4978    0.0000 H   0  0  0

+    3.2163   -1.2942    0.0000 H   0  0  0

+    3.0127    0.1164    0.0000 H   0  0  0

+    2.4759    1.4124    0.0000 H   0  0  0

+    1.6908    2.6019    0.0000 H   0  0  0

+    0.5013    1.8168    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

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+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  8 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64-19-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+   -0.0528   -0.0008   -0.0015 C   0  0  0

+   -1.2410    0.9262    0.0004 C   0  0  0

+    1.1914    0.5028    0.0004 O   0  0  0

+   -0.2202   -1.1974    0.0004 O   0  0  0

+   -0.6218    1.7199    0.0000 H   0  0  0

+   -2.0347    1.5454    0.0000 H   0  0  0

+   -1.8602    0.1325    0.0000 H   0  0  0

+    2.1246    0.8805    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+105052-39-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.4502   -0.2907   -0.0018 C   0  0  0

+   -1.8262   -0.5827   -0.0018 C   0  0  0

+    0.0020    1.1039   -0.0004 C   0  0  0

+    0.5154   -1.3073    0.0027 C   0  0  0

+   -2.7759    0.5270    0.0000 C   0  0  0

+   -2.2250   -1.9219   -0.0032 C   0  0  0

+    1.3800    1.3075    0.0000 C   0  0  0

+   -0.9970    2.1722    0.0001 C   0  0  0

+    1.8096   -0.9638    0.0033 O   0  0  0

+    0.0769   -2.6445    0.0069 C   0  0  0

+   -2.3171    1.8610    0.0018 C   0  0  0

+   -4.0974    0.2752   -0.0005 O   0  0  0

+   -1.2594   -2.9279   -0.0044 C   0  0  0

+    2.2074    0.1864   -0.0010 C   0  0  0

+   -5.0459    1.3745    0.0014 C   0  0  0

+    3.6708    0.4097   -0.0011 N   0  3  0

+    4.4319   -0.5412   -0.0019 O   0  0  0

+    4.1857    1.7287   -0.0002 O   0  5  0

+   -3.2453   -2.1691    0.0000 H   0  0  0

+    1.7831    2.2768    0.0000 H   0  0  0

+   -0.6931    3.1770    0.0000 H   0  0  0

+    0.7781   -3.4258    0.0000 H   0  0  0

+   -3.0215    2.6394    0.0000 H   0  0  0

+   -1.5681   -3.9313    0.0000 H   0  0  0

+   -4.2511    2.0603    0.0000 H   0  0  0

+   -5.7317    2.1693    0.0000 H   0  0  0

+   -5.8407    0.6887    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

+  3  8  2  0

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+  4 10  2  0

+  5 11  2  0

+  5 12  1  0

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+  8 11  1  0

+  9 14  1  0

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+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+140-29-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.0352    0.0024   -0.5092 C   0  0  0

+    0.6074   -1.1962   -0.2602 C   0  0  0

+    0.6097    1.1981   -0.2549 C   0  0  0

+   -1.4364    0.0050   -1.0638 C   0  0  0

+    1.8947   -1.1986    0.2431 C   0  0  0

+    1.8974    1.1957    0.2485 C   0  0  0

+   -2.4033    0.0002    0.0461 C   0  0  0

+    2.5398   -0.0025    0.4974 C   0  0  0

+   -3.1495   -0.0035    0.9027 N   0  0  0

+    0.0833   -2.0700    0.0000 H   0  0  0

+    0.0883    2.0735    0.0000 H   0  0  0

+   -0.9273    0.8876    0.0000 H   0  0  0

+   -1.9482    0.8860    0.0000 H   0  0  0

+    2.4161   -2.0740    0.0000 H   0  0  0

+    2.4215    2.0695    0.0000 H   0  0  0

+    3.5587   -0.0038    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  3  0

+  6  8  2  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+111574-85-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 40                          1 V2000

+   -0.0498    1.0459   -0.0203 C   0  0  1

+   -0.9370    0.0560   -0.6362 N   0  0  0

+    1.4062    0.6770   -0.3118 C   0  0  0

+   -0.3462    2.4093   -0.5898 C   0  0  0

+   -2.1320   -0.2184   -0.0767 C   0  0  0

+    1.7630   -0.9642    0.3736 S   0  0  0

+   -0.1527    3.5105    0.1628 N   0  0  0

+   -0.7589    2.5156   -1.7252 O   0  0  0

+   -3.0446   -1.2367   -0.7103 C   0  0  0

+   -2.4729    0.3540    0.9367 O   0  0  0

+    3.4540   -1.1297   -0.0932 C   0  0  0

+   -0.4409    4.8359   -0.3908 C   0  0  0

+   -4.3260   -1.3577    0.1170 C   0  0  0

+    4.1240   -2.2258    0.2248 C   0  0  0

+    4.2411    0.1451   -0.9701 Cl  0  0  0

+   -0.1428    5.8887    0.6455 C   0  0  0

+   -5.2525   -2.3915   -0.5263 C   0  0  1

+    5.7900   -2.3888   -0.2351 Cl  0  0  0

+    3.3368   -3.5005    1.1017 Cl  0  0  0

+   -0.3338    7.1860    0.3585 O   0  0  0

+    0.2682    5.5651    1.7346 O   0  0  0

+   -6.5146   -2.5107    0.2885 C   0  0  0

+   -5.5892   -1.9651   -1.8911 N   0  0  0

+   -6.5852   -3.4017    1.2900 O   0  0  0

+   -7.4629   -1.8044    0.0403 O   0  0  0

+   -0.9919    1.2948    0.0000 H   0  0  0

+   -0.4420   -0.7833    0.0000 H   0  0  0

+    2.3788    0.7354    0.0000 H   0  0  0

+    1.4977    1.6471    0.0000 H   0  0  0

+    0.8215    3.5301    0.0000 H   0  0  0

+   -3.2198   -2.1952    0.0000 H   0  0  0

+   -2.1697   -1.6656    0.0000 H   0  0  0

+   -1.2247    5.4148    0.0000 H   0  0  0

+   -1.2589    4.3065    0.0000 H   0  0  0

+   -4.1508   -0.3992    0.0000 H   0  0  0

+   -5.2009   -0.9288    0.0000 H   0  0  0

+   -4.8137   -3.2615    0.0000 H   0  0  0

+   -0.4757    8.1500    0.0000 H   0  0  0

+   -5.2289   -1.0598    0.0000 H   0  0  0

+   -6.5534   -2.1057    0.0000 H   0  0  0

+   -6.6622   -4.3730    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  2  0

+  6 11  1  0

+  7 12  1  0

+  9 13  1  0

+ 11 14  2  0

+ 11 15  1  0

+ 12 16  1  0

+ 13 17  1  0

+ 14 18  1  0

+ 14 19  1  0

+ 16 20  1  0

+ 16 21  2  0

+ 17 22  1  0

+ 17 23  1  0

+ 22 24  1  0

+ 22 25  2  0

+  1 26  1  0

+  2 27  1  0

+  3 28  1  0

+  3 29  1  0

+  7 30  1  0

+  9 31  1  0

+  9 32  1  0

+ 12 33  1  0

+ 12 34  1  0

+ 13 35  1  0

+ 13 36  1  0

+ 17 37  1  0

+ 20 38  1  0

+ 23 39  1  0

+ 23 40  1  0

+ 24 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92-24-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -0.0001    0.7339   -0.0051 C   0  0  0

+   -0.0001   -0.7356   -0.0011 C   0  0  0

+    1.2138    1.4342   -0.0056 C   0  0  0

+   -1.2135    1.4342   -0.0026 C   0  0  0

+    1.2142   -1.4352    0.0022 C   0  0  0

+   -1.2139   -1.4352   -0.0010 C   0  0  0

+    2.4141    0.7339   -0.0023 C   0  0  0

+   -2.4143    0.7339    0.0038 C   0  0  0

+    2.4143   -0.7344    0.0017 C   0  0  0

+   -2.4146   -0.7343   -0.0047 C   0  0  0

+    3.6536    1.4125   -0.0032 C   0  0  0

+   -3.6533    1.4123    0.0065 C   0  0  0

+    3.6544   -1.4118    0.0055 C   0  0  0

+   -3.6542   -1.4117   -0.0043 C   0  0  0

+    4.8073    0.6990   -0.0003 C   0  0  0

+   -4.8074    0.6988    0.0128 C   0  0  0

+    4.8076   -0.6975    0.0053 C   0  0  0

+   -4.8078   -0.6972   -0.0075 C   0  0  0

+    1.2164    2.4849    0.0000 H   0  0  0

+   -1.2159    2.4849    0.0000 H   0  0  0

+    1.2173   -2.4859    0.0000 H   0  0  0

+   -1.2168   -2.4859    0.0000 H   0  0  0

+    3.6814    2.4629    0.0000 H   0  0  0

+   -3.6810    2.4627    0.0000 H   0  0  0

+    3.6831   -2.4621    0.0000 H   0  0  0

+   -3.6828   -2.4620    0.0000 H   0  0  0

+    5.7251    1.2106    0.0000 H   0  0  0

+   -5.7251    1.2105    0.0000 H   0  0  0

+    5.7256   -1.2086    0.0000 H   0  0  0

+   -5.7259   -1.2083    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  8 12  2  0

+  9 13  1  0

+ 10 14  2  0

+ 11 15  2  0

+ 12 16  1  0

+ 13 17  2  0

+ 14 18  1  0

+  7  9  1  0

+  8 10  1  0

+ 15 17  1  0

+ 16 18  2  0

+  3 19  1  0

+  4 20  1  0

+  5 21  1  0

+  6 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+118-52-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.6996   -1.2057   -0.0001 C   0  0  0

+   -0.8150   -1.1436    0.0003 C   0  0  0

+    1.1041    0.2108   -0.0003 N   0  0  0

+    1.2097   -1.9111    1.2581 C   0  0  0

+    1.2091   -1.9112   -1.2585 C   0  0  0

+   -1.1259    0.1677    0.0003 N   0  0  0

+   -1.5862   -2.0790   -0.0001 O   0  0  0

+   -0.0297    0.9348    0.0000 C   0  0  0

+    2.7032    0.8166    0.0002 Cl  0  0  0

+   -2.7240    0.7761    0.0001 Cl  0  0  0

+   -0.0554    2.1499   -0.0005 O   0  0  0

+    0.3921   -2.5023    0.0000 H   0  0  0

+    1.8009   -2.7287    0.0000 H   0  0  0

+    2.0273   -1.3199    0.0000 H   0  0  0

+    0.3912   -2.5019    0.0000 H   0  0  0

+    1.7998   -2.7291    0.0000 H   0  0  0

+    2.0270   -1.3205    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  8  1  0

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+  6 10  1  0

+  8 11  2  0

+  6  8  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  5 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1565-94-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 73 74                          1 V2000

+    0.0459    4.4997   -0.1967 C   0  0  0

+   -1.0156    3.5421    0.2799 C   0  0  0

+    1.3649    3.7777   -0.2980 C   0  0  0

+   -0.3420    5.0483   -1.5712 C   0  0  0

+    0.1726    5.6563    0.7969 C   0  0  0

+   -1.1869    3.3197    1.6335 C   0  0  0

+   -1.8206    2.8917   -0.6374 C   0  0  0

+    2.4963    4.4611   -0.7029 C   0  0  0

+    1.4424    2.4341    0.0197 C   0  0  0

+   -2.1598    2.4425    2.0730 C   0  0  0

+   -2.7945    2.0138   -0.2032 C   0  0  0

+    3.7068    3.8016   -0.7961 C   0  0  0

+    2.6502    1.7702   -0.0719 C   0  0  0

+   -2.9649    1.7849    1.1547 C   0  0  0

+    3.7862    2.4526   -0.4831 C   0  0  0

+   -3.9223    0.9213    1.5845 O   0  0  0

+    4.9756    1.8015   -0.5744 O   0  0  0

+   -4.5731    0.4125    0.4185 C   0  0  0

+    4.7347    0.4458   -0.1923 C   0  0  0

+   -5.6685   -0.5714    0.8342 C   0  0  0

+    6.0410   -0.3467   -0.2736 C   0  0  0

+   -6.3653   -1.1162   -0.4142 C   0  0  0

+   -5.0854   -1.6526    1.5643 O   0  0  0

+    5.7831   -1.7983    0.1355 C   0  0  0

+    6.5375   -0.3104   -1.6130 O   0  0  0

+   -7.4048   -2.0500   -0.0197 O   0  0  0

+    7.0227   -2.5504    0.0584 O   0  0  0

+   -8.1558   -2.6589   -0.9590 C   0  0  0

+    7.0371   -3.8604    0.3756 C   0  0  0

+   -9.2079   -3.6040   -0.5597 C   0  0  0

+   -7.9627   -2.4263   -2.1361 O   0  0  0

+    8.2917   -4.6216    0.2975 C   0  0  0

+    6.0124   -4.4121    0.7261 O   0  0  0

+   -9.4472   -3.8924    0.9000 C   0  0  0

+   -9.9493   -4.2051   -1.4870 C   0  0  0

+    9.5622   -3.9376   -0.1372 C   0  0  0

+    8.3058   -5.9150    0.6106 C   0  0  0

+    0.4606    5.6158    0.0000 H   0  0  0

+   -0.9095    5.8509    0.0000 H   0  0  0

+   -1.1446    4.4808    0.0000 H   0  0  0

+    1.1497    5.5493    0.0000 H   0  0  0

+    0.2796    6.6334    0.0000 H   0  0  0

+   -0.8045    5.7633    0.0000 H   0  0  0

+   -0.4655    2.6520    0.0000 H   0  0  0

+   -2.4588    3.6393    0.0000 H   0  0  0

+    2.4744    5.4438    0.0000 H   0  0  0

+    0.6111    1.9095    0.0000 H   0  0  0

+   -1.5196    1.6966    0.0000 H   0  0  0

+   -3.5213    2.6756    0.0000 H   0  0  0

+    4.5368    4.3282    0.0000 H   0  0  0

+    2.6690    0.7874    0.0000 H   0  0  0

+   -4.7323    1.3825    0.0000 H   0  0  0

+   -5.5004    0.7386    0.0000 H   0  0  0

+    3.7953    0.7354    0.0000 H   0  0  0

+    4.3319   -0.4509    0.0000 H   0  0  0

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+    6.2710    0.6090    0.0000 H   0  0  0

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+    7.5179   -0.2387    0.0000 H   0  0  0

+  -10.2037   -3.2647    0.0000 H   0  0  0

+  -10.0749   -4.6489    0.0000 H   0  0  0

+   -8.6907   -4.5201    0.0000 H   0  0  0

+  -10.8672   -3.8534    0.0000 H   0  0  0

+   -9.7950   -5.1759    0.0000 H   0  0  0

+   10.0282   -4.8031    0.0000 H   0  0  0

+   10.4277   -3.4716    0.0000 H   0  0  0

+    9.0962   -3.0721    0.0000 H   0  0  0

+    7.4599   -6.4157    0.0000 H   0  0  0

+    9.1624   -6.3972    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  2  0

+  3  9  1  0

+  6 10  1  0

+  7 11  2  0

+  8 12  1  0

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+ 10 14  2  0

+ 12 15  2  0

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+ 24 27  1  0

+ 26 28  1  0

+ 27 29  1  0

+ 28 30  1  0

+ 28 31  2  0

+ 29 32  1  0

+ 29 33  2  0

+ 30 34  1  0

+ 30 35  2  0

+ 32 36  1  0

+ 32 37  2  0

+ 11 14  1  0

+ 13 15  1  0

+  4 38  1  0

+  4 39  1  0

+  4 40  1  0

+  5 41  1  0

+  5 42  1  0

+  5 43  1  0

+  6 44  1  0

+  7 45  1  0

+  8 46  1  0

+  9 47  1  0

+ 10 48  1  0

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+ 12 50  1  0

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+ 18 52  1  0

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+ 19 54  1  0

+ 19 55  1  0

+ 20 56  1  0

+ 21 57  1  0

+ 22 58  1  0

+ 22 59  1  0

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+ 24 62  1  0

+ 25 63  1  0

+ 34 64  1  0

+ 34 65  1  0

+ 34 66  1  0

+ 35 67  1  0

+ 35 68  1  0

+ 36 69  1  0

+ 36 70  1  0

+ 36 71  1  0

+ 37 72  1  0

+ 37 73  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78-93-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.4666    0.0259   -0.0013 C   0  0  0

+   -0.7721    0.8843    0.0012 C   0  0  0

+    1.8292    0.6695   -0.0001 C   0  0  0

+    0.3672   -1.1776    0.0007 O   0  0  0

+   -2.0129   -0.0109   -0.0007 C   0  0  0

+   -0.0274    1.7346    0.0000 H   0  0  0

+   -1.5328    1.7203    0.0000 H   0  0  0

+    2.3119   -0.3525    0.0000 H   0  0  0

+    2.8512    1.1522    0.0000 H   0  0  0

+    1.3465    1.6915    0.0000 H   0  0  0

+   -2.6742    0.9057    0.0000 H   0  0  0

+   -2.9295   -0.6722    0.0000 H   0  0  0

+   -1.3516   -0.9275    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+608-71-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+    0.0001   -1.8338   -0.0001 C   0  0  0

+   -1.2013   -1.1389    0.0000 C   0  0  0

+    1.2011   -1.1393   -0.0001 C   0  0  0

+    0.0000   -3.1933    0.0053 O   0  0  0

+   -1.1992    0.2441    0.0002 C   0  0  0

+   -2.8400   -2.0826   -0.0007 Br  0  0  0

+    1.1991    0.2442    0.0001 C   0  0  0

+    2.8398   -2.0830   -0.0010 Br  0  0  0

+    0.0002    0.9353   -0.0002 C   0  0  0

+   -2.8358    1.1914    0.0004 Br  0  0  0

+    2.8358    1.1914    0.0007 Br  0  0  0

+    0.0002    2.8263   -0.0006 Br  0  0  0

+   -0.0001   -4.2340    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  7 11  1  0

+  9 12  1  0

+  7  9  2  0

+  4 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91-44-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+   -0.7459    0.4633    0.0901 C   0  0  0

+   -1.1051   -0.8747   -0.1604 C   0  0  0

+    0.5950    0.8091    0.1472 C   0  0  0

+   -1.7068    1.3933    0.2774 O   0  0  0

+   -0.1124   -1.8440   -0.3492 C   0  0  0

+   -2.5242   -1.2287   -0.2186 C   0  0  0

+    1.5660   -0.1635   -0.0424 C   0  0  0

+   -3.0097    1.0738    0.2308 C   0  0  0

+    1.2029   -1.4884   -0.2896 C   0  0  0

+   -3.4403   -0.2434   -0.0268 C   0  0  0

+   -2.9577   -2.6473   -0.4844 C   0  0  0

+    2.9122    0.1844    0.0146 N   0  0  0

+   -3.8413    1.9464    0.4057 O   0  0  0

+    3.6881    0.3147   -1.2213 C   0  0  0

+    3.5535    0.4205    1.3104 C   0  0  0

+    3.3854    1.6652   -1.8735 C   0  0  0

+    3.8986   -0.9209    1.9605 C   0  0  0

+    0.8678    1.8068    0.0000 H   0  0  0

+   -0.3730   -2.8450    0.0000 H   0  0  0

+    1.9331   -2.2211    0.0000 H   0  0  0

+   -4.4505   -0.4656    0.0000 H   0  0  0

+   -3.9469   -2.3450    0.0000 H   0  0  0

+   -3.2600   -3.6365    0.0000 H   0  0  0

+   -1.9685   -2.9496    0.0000 H   0  0  0

+    3.8778   -0.7021    0.0000 H   0  0  0

+    4.7014    0.5227    0.0000 H   0  0  0

+    4.5460    0.7118    0.0000 H   0  0  0

+    3.2290    1.4027    0.0000 H   0  0  0

+    4.3947    1.8914    0.0000 H   0  0  0

+    3.1592    2.6745    0.0000 H   0  0  0

+    2.3761    1.4390    0.0000 H   0  0  0

+    2.8968   -1.1786    0.0000 H   0  0  0

+    4.1563   -1.9227    0.0000 H   0  0  0

+    4.9004   -0.6632    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  2  0

+  6 11  1  0

+  7 12  1  0

+  8 13  2  0

+ 12 14  1  0

+ 12 15  1  0

+ 14 16  1  0

+ 15 17  1  0

+  7  9  1  0

+  8 10  1  0

+  3 18  1  0

+  5 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 17 33  1  0

+ 17 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+56-18-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    0.0000   -0.4161    0.0000 N   0  0  0

+   -1.1786    0.4608    0.0000 C   0  0  0

+    1.1786    0.4608    0.0000 C   0  0  0

+   -2.4488   -0.3921    0.0000 C   0  0  0

+    2.4488   -0.3921    0.0000 C   0  0  0

+   -3.6763    0.5212    0.0000 C   0  0  0

+    3.6763    0.5212    0.0000 C   0  0  0

+   -4.8959   -0.2977    0.0000 N   0  0  0

+    4.8959   -0.2977    0.0000 N   0  0  0

+    0.0000   -1.5407    0.0000 H   0  0  0

+   -0.4096    1.2814    0.0000 H   0  0  0

+   -1.9070    1.3176    0.0000 H   0  0  0

+    1.9070    1.3176    0.0000 H   0  0  0

+    0.4096    1.2814    0.0000 H   0  0  0

+   -3.2178   -1.2127    0.0000 H   0  0  0

+   -1.7204   -1.2489    0.0000 H   0  0  0

+    1.7204   -1.2489    0.0000 H   0  0  0

+    3.2178   -1.2127    0.0000 H   0  0  0

+   -2.9073    1.3418    0.0000 H   0  0  0

+   -4.4047    1.3780    0.0000 H   0  0  0

+    4.4047    1.3780    0.0000 H   0  0  0

+    2.9073    1.3418    0.0000 H   0  0  0

+   -5.9057    0.1974    0.0000 H   0  0  0

+   -4.8198   -1.4198    0.0000 H   0  0  0

+    4.8198   -1.4198    0.0000 H   0  0  0

+    5.9057    0.1974    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  3 13  1  0

+  3 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

+  8 23  1  0

+  8 24  1  0

+  9 25  1  0

+  9 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+121-32-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    0.8315    0.1791   -0.0038 C   0  0  0

+   -0.1698   -0.7710   -0.0039 C   0  0  0

+    0.5064    1.5356   -0.0005 C   0  0  0

+    2.1354   -0.2075   -0.0012 O   0  0  0

+   -1.5113   -0.3691   -0.0007 C   0  0  0

+   -0.8241    1.9352    0.0027 C   0  0  0

+    1.4931    2.4679    0.0000 O   0  0  0

+    2.1425   -1.6364    0.0009 C   0  0  0

+   -1.8293    0.9944    0.0026 C   0  0  0

+   -2.5814   -1.3749   -0.0013 C   0  0  0

+    3.5876   -2.1392    0.0038 C   0  0  0

+   -3.7427   -1.0248    0.0015 O   0  0  0

+    0.0723   -1.7866    0.0000 H   0  0  0

+   -1.0624    2.9517    0.0000 H   0  0  0

+    2.2520    3.1849    0.0000 H   0  0  0

+    1.1046   -1.5236    0.0000 H   0  0  0

+    1.9131   -2.6549    0.0000 H   0  0  0

+   -2.8283    1.2976    0.0000 H   0  0  0

+   -2.3426   -2.3913    0.0000 H   0  0  0

+    3.2445   -3.1253    0.0000 H   0  0  0

+    4.5737   -2.4823    0.0000 H   0  0  0

+    3.9307   -1.1531    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  1  0

+  8 11  1  0

+ 10 12  2  0

+  6  9  2  0

+  2 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+60-80-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.4223   -0.1453   -0.0026 N   0  0  0

+   -0.9672    0.0126   -0.0013 C   0  0  0

+    1.3716    0.8853    0.0009 N   0  0  0

+    1.0901   -1.3171   -0.0015 C   0  0  0

+   -1.6599    0.0922   -1.2027 C   0  0  0

+   -1.6582    0.0846    1.2012 C   0  0  0

+    2.6150    0.3192   -0.0011 C   0  0  0

+    1.0812    2.3212    0.0054 C   0  0  0

+    2.4733   -1.0217   -0.0027 C   0  0  0

+    0.5921   -2.4285    0.0007 O   0  0  0

+   -3.0319    0.2482   -1.1979 C   0  0  0

+   -3.0307    0.2407    1.1990 C   0  0  0

+    3.9234    1.0669    0.0013 C   0  0  0

+   -3.7165    0.3253    0.0014 C   0  0  0

+   -1.5435    1.1102    0.0000 H   0  0  0

+   -1.7692   -0.9340    0.0000 H   0  0  0

+    2.0855    2.5243    0.0000 H   0  0  0

+    0.8781    3.3255    0.0000 H   0  0  0

+    0.0769    2.1181    0.0000 H   0  0  0

+    3.2349   -1.7072    0.0000 H   0  0  0

+   -2.9167    1.2664    0.0000 H   0  0  0

+   -3.1513   -0.7768    0.0000 H   0  0  0

+    4.4318    0.1773    0.0000 H   0  0  0

+    4.8130    1.5753    0.0000 H   0  0  0

+    3.4150    1.9565    0.0000 H   0  0  0

+   -4.7341    0.4454    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  6 12  1  0

+  7 13  1  0

+ 11 14  1  0

+  7  9  2  0

+ 12 14  2  0

+  5 15  1  0

+  6 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6923-22-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+    1.6317    0.1719   -0.1096 P   0  0  0

+    0.7173   -0.9196   -0.8610 O   0  0  0

+    1.4369    0.0308    1.4823 O   0  0  0

+    3.1780   -0.0737   -0.4848 O   0  0  0

+    1.2301    1.5306   -0.5373 O   0  0  0

+   -0.6261   -0.8071   -0.8340 C   0  0  0

+    1.6470   -1.3457    1.8038 C   0  0  0

+    3.9071    1.0504    0.0119 C   0  0  0

+   -1.1993    0.2671   -0.2646 C   0  0  0

+   -1.4850   -1.8858   -1.4422 C   0  0  0

+   -2.5330    0.1906    0.2108 C   0  0  0

+   -3.4624    1.0522   -0.2478 N   0  0  0

+   -2.8385   -0.6533    1.0333 O   0  0  0

+   -4.8403    0.9732    0.2434 C   0  0  0

+    0.6475   -1.4983    0.0000 H   0  0  0

+    1.7996   -2.3452    0.0000 H   0  0  0

+    2.6465   -1.1931    0.0000 H   0  0  0

+    4.7554    0.5002    0.0000 H   0  0  0

+    4.4573    1.8987    0.0000 H   0  0  0

+    3.0588    1.6006    0.0000 H   0  0  0

+   -0.7042    1.1487    0.0000 H   0  0  0

+   -2.2760   -1.2560    0.0000 H   0  0  0

+   -2.1148   -2.6768    0.0000 H   0  0  0

+   -0.6940   -2.5156    0.0000 H   0  0  0

+   -3.1203    2.0036    0.0000 H   0  0  0

+   -4.8982    1.9826    0.0000 H   0  0  0

+   -5.8497    0.9153    0.0000 H   0  0  0

+   -4.7824   -0.0362    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  2  0

+  6 10  1  0

+  9 11  1  0

+ 11 12  1  0

+ 11 13  2  0

+ 12 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+154028-32-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -1.5293   -0.1519   -0.0013 C   0  0  0

+   -2.5175    0.8354    0.0007 C   0  0  0

+   -0.1050    0.2270    0.0001 C   0  0  0

+   -1.8967   -1.5002    0.0012 C   0  0  0

+   -3.8528    0.4713   -0.0006 C   0  0  0

+    0.8428   -0.7244   -0.0018 C   0  0  0

+   -3.2311   -1.8504    0.0056 C   0  0  0

+   -4.2076   -0.8715   -0.0040 C   0  0  0

+   -4.8176    1.4285    0.0018 O   0  0  0

+    2.2664   -0.3457   -0.0004 C   0  0  0

+   -6.0743    0.7483   -0.0005 C   0  0  0

+    3.2546   -1.3346   -0.0025 C   0  0  0

+    2.6328    1.0037   -0.0029 C   0  0  0

+    4.5848   -0.9765   -0.0011 C   0  0  0

+    3.9648    1.3537   -0.0015 C   0  0  0

+    4.9452    0.3667    0.0023 C   0  0  0

+    6.2932    0.7253    0.0037 N   0  0  0

+   -2.2499    1.8437    0.0000 H   0  0  0

+    0.1669    1.2342    0.0000 H   0  0  0

+   -1.1625   -2.2413    0.0000 H   0  0  0

+    0.5709   -1.7316    0.0000 H   0  0  0

+   -3.5043   -2.8572    0.0000 H   0  0  0

+   -5.2150   -1.1426    0.0000 H   0  0  0

+   -6.5709    1.6657    0.0000 H   0  0  0

+   -6.9917    0.2517    0.0000 H   0  0  0

+   -5.5777   -0.1691    0.0000 H   0  0  0

+    2.9850   -2.3424    0.0000 H   0  0  0

+    1.8982    1.7444    0.0000 H   0  0  0

+    5.3228   -1.7139    0.0000 H   0  0  0

+    4.2389    2.3602    0.0000 H   0  0  0

+    7.0295   -0.0137    0.0000 H   0  0  0

+    6.5650    1.7325    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  9 11  1  0

+ 10 12  2  0

+ 10 13  1  0

+ 12 14  1  0

+ 13 15  2  0

+ 14 16  2  0

+ 16 17  1  0

+  7  8  2  0

+ 15 16  1  0

+  2 18  1  0

+  3 19  1  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+618-87-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    1.1985   -0.0597   -0.0036 C   0  0  0

+    0.0002   -0.7495   -0.0029 C   0  0  0

+    1.2020    1.3216   -0.0020 C   0  0  0

+    2.4789   -0.8022    0.0002 N   0  3  0

+   -1.1985   -0.0595   -0.0006 C   0  0  0

+    0.0001    2.0175    0.0002 C   0  0  0

+    3.5349   -0.1952   -0.0004 O   0  0  0

+    2.4765   -2.0202    0.0040 O   0  5  0

+   -1.2022    1.3213    0.0005 C   0  0  0

+   -2.4789   -0.8022    0.0001 N   0  3  0

+    0.0000    3.4143    0.0018 N   0  0  0

+   -3.5349   -0.1953    0.0021 O   0  0  0

+   -2.4765   -2.0202   -0.0013 O   0  5  0

+    0.0002   -1.7865    0.0000 H   0  0  0

+    2.1010    1.8384    0.0000 H   0  0  0

+   -2.1013    1.8380    0.0000 H   0  0  0

+    0.8980    3.9329    0.0000 H   0  0  0

+   -0.8981    3.9327    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  6 11  1  0

+ 10 12  2  0

+ 10 13  1  0

+  6  9  1  0

+  2 14  1  0

+  3 15  1  0

+  9 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4460-86-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -1.2073   -0.4509    0.1080 C   0  0  0

+   -1.1230    0.9398    0.2925 C   0  0  0

+   -0.0326   -1.2124    0.0162 C   0  0  0

+   -2.5157   -1.1032    0.0182 C   0  0  0

+    0.1171    1.5483    0.3822 C   0  0  0

+   -2.2539    1.6838    0.3828 O   0  0  0

+    1.1949   -0.5939    0.1071 C   0  0  0

+   -2.5853   -2.3041   -0.1411 O   0  0  0

+    1.2729    0.7887    0.2904 C   0  0  0

+   -2.6179    2.0456   -0.9509 C   0  0  0

+    2.3346   -1.3318    0.0181 O   0  0  0

+    2.4861    1.3911    0.3791 O   0  0  0

+    1.9333   -2.6911   -0.1645 C   0  0  0

+    3.0030    1.4765   -0.9504 C   0  0  0

+   -0.0886   -2.2443    0.0000 H   0  0  0

+   -3.3784   -0.5342    0.0000 H   0  0  0

+    0.1818    2.5797    0.0000 H   0  0  0

+   -1.8894    2.7786    0.0000 H   0  0  0

+   -3.3509    2.7741    0.0000 H   0  0  0

+   -3.3464    1.3126    0.0000 H   0  0  0

+    0.9421   -2.3985    0.0000 H   0  0  0

+    1.6407   -3.6823    0.0000 H   0  0  0

+    2.9245   -2.9837    0.0000 H   0  0  0

+    3.1715    0.4569    0.0000 H   0  0  0

+    4.0226    1.6450    0.0000 H   0  0  0

+    2.8345    2.4961    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  9 12  1  0

+ 11 13  1  0

+ 12 14  1  0

+  7  9  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+94-20-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+    1.0470   -0.8720   -0.0109 C   0  0  0

+   -0.2600   -2.0533   -0.0450 S   0  0  0

+    1.8700   -0.7842    1.0960 C   0  0  0

+    1.2524   -0.0373   -1.0938 C   0  0  0

+   -1.6045   -1.3224    0.5877 N   0  0  0

+   -0.5489   -2.2698   -1.4194 O   0  0  0

+    0.1062   -3.0613    0.8872 O   0  0  0

+    2.8959    0.1420    1.1232 C   0  0  0

+    2.2776    0.8890   -1.0678 C   0  0  0

+   -2.1087   -0.2174    0.0035 C   0  0  0

+    3.0986    0.9811    0.0422 C   0  0  0

+   -3.2030    0.3775    0.5184 N   0  0  0

+   -1.5764    0.2428   -0.9881 O   0  0  0

+    4.3866    2.1445    0.0756 Cl  0  0  0

+   -3.7511    1.5785   -0.1166 C   0  0  0

+   -4.9827    2.0490    0.6598 C   0  0  0

+   -5.5551    3.3034   -0.0034 C   0  0  0

+    2.2512   -1.6371    0.0000 H   0  0  0

+    0.4505    0.4419    0.0000 H   0  0  0

+   -2.2877   -1.9595    0.0000 H   0  0  0

+    3.6987   -0.3357    0.0000 H   0  0  0

+    1.8939    1.7407    0.0000 H   0  0  0

+   -3.8862   -0.2596    0.0000 H   0  0  0

+   -2.8294    1.7308    0.0000 H   0  0  0

+   -3.6573    2.5079    0.0000 H   0  0  0

+   -5.9044    1.8967    0.0000 H   0  0  0

+   -5.0765    1.1196    0.0000 H   0  0  0

+   -4.7052    3.6912    0.0000 H   0  0  0

+   -5.9429    4.1533    0.0000 H   0  0  0

+   -6.4050    2.9156    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  2  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  8 11  2  0

+ 10 12  1  0

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+ 15 16  1  0

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+  9 11  1  0

+  3 18  1  0

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+  5 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 12 23  1  0

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+ 15 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50648-96-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+   -1.4747    0.2202    0.0083 C   0  0  0

+   -2.6269    0.9853   -0.1089 C   0  0  0

+   -0.2548    0.8199   -0.0090 O   0  0  0

+   -1.5700   -1.1563    0.1490 C   0  0  0

+   -3.8665    0.3732   -0.0905 C   0  0  0

+   -2.5117    2.7092   -0.2779 Cl  0  0  0

+    0.7176   -0.2181    0.1293 C   0  0  0

+   -2.8107   -1.7634    0.1722 C   0  0  0

+   -3.9582   -1.0006    0.0447 C   0  0  0

+    2.0994    0.3833    0.1174 C   0  0  0

+   -5.5157   -1.7672    0.0676 Cl  0  0  0

+    3.1813   -0.4116    0.2352 N   0  0  0

+    2.2378    1.5826    0.0019 O   0  0  0

+    4.5246    0.1730    0.2236 C   0  0  2

+    5.4992   -0.8190   -0.3570 C   0  0  0

+    4.9419    0.5204    1.6540 C   0  0  0

+    6.7979   -0.4983   -0.4670 O   0  0  0

+    5.1115   -1.9031   -0.7236 O   0  0  0

+   -0.7110   -1.7344    0.0000 H   0  0  0

+   -4.7272    0.9487    0.0000 H   0  0  0

+   -0.1137   -0.8353    0.0000 H   0  0  0

+    1.2362   -1.1143    0.0000 H   0  0  0

+   -2.8788   -2.7966    0.0000 H   0  0  0

+    3.0660   -1.4406    0.0000 H   0  0  0

+    3.9813    1.0544    0.0000 H   0  0  0

+    5.6044   -0.2753    0.0000 H   0  0  0

+    5.7376    1.1829    0.0000 H   0  0  0

+    4.2794    1.3161    0.0000 H   0  0  0

+    7.8031   -0.2501    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  8  9  1  0

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+ 12 24  1  0

+ 14 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+147151-67-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 81 85                          1 V2000

+    6.4940    0.6600   -0.0832 C   0  0  2

+    5.5436   -0.5293    0.0681 C   0  0  1

+    7.7399    0.4197    0.7692 C   0  0  1

+    5.7808    1.9176    0.4269 C   0  0  0

+    4.2969   -0.3346   -0.7792 C   0  0  2

+    6.2455   -1.8231   -0.3484 C   0  0  0

+    8.4407   -0.8536    0.2965 C   0  0  2

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+    4.4849    2.0866   -0.3109 C   0  0  0

+    3.8334    1.0906   -0.8358 C   0  0  0

+    3.1624   -1.2188   -0.2535 C   0  0  0

+    4.6132   -0.7902   -2.2052 C   0  0  0

+    7.5017   -2.0416    0.4990 C   0  0  0

+    9.6948   -1.0341    1.0093 N   0  0  0

+    8.7362   -0.7279   -1.1994 C   0  0  0

+    9.8448    1.3797    1.6625 C   0  0  0

+    2.5228    1.3830   -1.5469 C   0  0  0

+    1.9119   -1.0000   -1.1075 C   0  0  0

+   10.3539   -0.0306    1.5962 C   0  0  0

+    1.4471    0.4517   -0.9798 C   0  0  2

+   11.4270   -0.2742    2.1061 O   0  0  0

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+   -0.7785    0.3678   -0.8536 C   0  0  0

+   -2.1652    0.4641   -1.3078 C   0  0  0

+   -0.5355    0.0528    0.2957 O   0  0  0

+   -3.1750    0.2034   -0.4520 C   0  0  0

+   -4.5707    0.3003   -0.9091 C   0  0  0

+   -5.6190    0.0309   -0.0248 C   0  0  0

+   -4.8535    0.6679   -2.2286 C   0  0  0

+   -6.9299    0.1245   -0.4638 C   0  0  0

+   -6.1629    0.7576   -2.6535 C   0  0  0

+   -7.9817   -0.1436    0.4158 N   0  0  0

+   -7.1990    0.4849   -1.7798 C   0  0  0

+   -8.6519   -1.4459    0.3808 C   0  0  0

+   -8.4144    0.8774    1.3732 C   0  0  0

+   -7.7231   -2.5133    0.9628 C   0  0  0

+   -9.3821    1.8431    0.6863 C   0  0  0

+   -8.5480   -4.1159    0.9198 Cl  0  0  0

+   -9.9146    3.0996    1.8645 Cl  0  0  0

+    7.0657    1.4562    0.0000 H   0  0  0

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+    5.1722   -1.5953    0.0000 H   0  0  0

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+  1  2  1  0

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+ 36 78  1  0

+ 36 79  1  0

+ 37 80  1  0

+ 37 81  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68-11-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    0.9555    0.0007   -0.0012 C   0  0  0

+   -0.2162    0.9484    0.0016 C   0  0  0

+    2.2084    0.4823   -0.0004 O   0  0  0

+    0.7671   -1.1928    0.0008 O   0  0  0

+   -1.7619   -0.0010   -0.0004 S   0  0  0

+    0.5453    1.6979    0.0000 H   0  0  0

+   -0.8748    1.7898    0.0000 H   0  0  0

+    3.2057    0.8657    0.0000 H   0  0  0

+   -2.6723   -0.5602    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  5  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+42308-20-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    1.8203    0.2388    0.0205 C   0  0  0

+    0.4232    0.1630    0.0425 N   0  0  0

+    2.5328   -0.3505   -1.0154 C   0  0  0

+    2.4969    0.9087    1.0317 C   0  0  0

+   -0.1876   -1.0368   -0.0203 C   0  0  0

+    3.9119   -0.2739   -1.0342 C   0  0  0

+    3.8756    0.9818    1.0071 C   0  0  0

+   -1.6889   -1.1134   -0.1258 C   0  0  0

+    0.4711   -2.0549    0.0080 O   0  0  0

+    4.5827    0.3888   -0.0231 C   0  0  0

+   -2.2460   -1.8808    1.0749 C   0  0  0

+   -2.4379    0.7042   -0.1466 Br  0  0  0

+   -0.1003    0.9672    0.0000 H   0  0  0

+    2.2330   -1.2621    0.0000 H   0  0  0

+    2.1085    1.7862    0.0000 H   0  0  0

+    4.3009   -1.1511    0.0000 H   0  0  0

+    4.1797    1.8919    0.0000 H   0  0  0

+   -1.2314   -1.9569    0.0000 H   0  0  0

+    5.5415    0.4279    0.0000 H   0  0  0

+   -3.0225   -1.3171    0.0000 H   0  0  0

+   -2.8097   -2.6573    0.0000 H   0  0  0

+   -1.4695   -2.4445    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  7 17  1  0

+  8 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+157730-37-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.8881    0.5234    0.0039 C   0  0  0

+   -0.7665   -0.8889    0.0031 C   0  0  0

+    0.2377    1.3125    0.0029 C   0  0  0

+   -2.2483    0.7929    0.0000 N   0  0  0

+    0.4272   -1.4634    0.0015 N   0  0  0

+   -2.0219   -1.3894    0.0044 N   0  0  0

+    1.4944    0.6763    0.0011 C   0  0  0

+   -2.8944   -0.4104   -0.0028 C   0  0  0

+   -2.8739    2.1176   -0.0004 C   0  0  0

+    1.5476   -0.7405    0.0005 C   0  0  0

+    2.6239    1.3900   -0.0003 N   0  0  0

+   -4.2594   -0.5717   -0.0064 N   0  0  0

+    2.8108   -1.3685   -0.0017 C   0  0  0

+    3.7982    0.8075   -0.0024 C   0  0  0

+    3.9250   -0.5805   -0.0032 C   0  0  0

+    0.1642    2.3407    0.0000 H   0  0  0

+   -1.9417    2.5578    0.0000 H   0  0  0

+   -3.3141    3.0498    0.0000 H   0  0  0

+   -3.8061    1.6774    0.0000 H   0  0  0

+   -4.8760    0.2544    0.0000 H   0  0  0

+   -4.6665   -1.5188    0.0000 H   0  0  0

+    2.8902   -2.3963    0.0000 H   0  0  0

+    4.6486    1.3902    0.0000 H   0  0  0

+    4.8611   -1.0122    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  2  0

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+  9 17  1  0

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+  9 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+85-48-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+   -1.9236    0.2795   -0.0744 S   0  0  0

+   -2.8390   -0.5603   -0.7643 O   0  0  0

+   -1.5869    1.6092   -0.4458 O   0  0  0

+   -2.4394    0.3675    1.3548 O   0  0  0

+   -0.4007   -0.6057   -0.0313 C   0  0  0

+    0.8200    0.0908   -0.0173 C   0  0  0

+   -0.4021   -1.9666   -0.0058 C   0  0  0

+    2.0317   -0.6432    0.0174 C   0  0  0

+    0.8521    1.4272   -0.0357 N   0  0  0

+    0.7903   -2.6861    0.0284 C   0  0  0

+    1.9924   -2.0464    0.0366 C   0  0  0

+    3.2533    0.0564    0.0313 C   0  0  0

+    1.9878    2.0817   -0.0223 C   0  0  0

+    3.2143    1.4214    0.0107 C   0  0  0

+   -3.4535    0.5405    0.0000 H   0  0  0

+   -1.2982   -2.4719    0.0000 H   0  0  0

+    0.7626   -3.7145    0.0000 H   0  0  0

+    2.8668   -2.5884    0.0000 H   0  0  0

+    4.1506   -0.4468    0.0000 H   0  0  0

+    1.9729    3.1103    0.0000 H   0  0  0

+    4.0899    1.9615    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  2  0

+  4  1  1  0

+  5  1  1  0

+  6  5  2  0

+  7  5  1  0

+  8  6  1  0

+  9  6  1  0

+ 10  7  2  0

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+ 12  8  1  0

+ 13  9  2  0

+ 14 12  2  0

+ 10 11  1  0

+ 13 14  1  0

+  4 15  1  0

+  7 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 13 20  1  0

+ 14 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+631-64-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.1050    1.7257   -0.0702 C   0  0  0

+    0.0346    0.3193   -0.6070 C   0  0  0

+    1.1727    2.4937   -0.3382 O   0  0  0

+   -0.8020    2.1636    0.5973 O   0  0  0

+    1.5534   -0.7218    0.0818 Br  0  0  0

+   -1.6486   -0.5182   -0.0319 Br  0  0  0

+    0.9810    0.7881    0.0000 H   0  0  0

+    2.0301    3.1104    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+25799-70-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 50                          1 V2000

+    1.1083    0.4947   -0.2393 C   0  0  0

+    0.2257   -0.5619   -0.5371 C   0  0  0

+    2.4226    0.2003    0.2076 C   0  0  0

+    0.7066    1.8347   -0.3845 C   0  0  0

+    0.6995   -1.8785   -0.3737 C   0  0  0

+   -1.0590   -0.3158   -0.9743 N   0  0  0

+    2.8283   -1.0600    0.3473 N   0  0  0

+    3.2986    1.2712    0.5030 C   0  0  0

+    1.5780    2.8372   -0.0908 C   0  0  0

+   -0.6653    2.1544   -0.8576 N   0  3  0

+    2.0288   -2.0903    0.0782 C   0  0  0

+   -0.1241   -2.9829   -0.6517 C   0  0  0

+   -1.9244   -0.3601    0.2120 C   0  0  0

+    2.8692    2.5567    0.3547 C   0  0  0

+    4.5631    1.0195    0.9324 O   0  0  0

+   -0.9744    1.9432   -2.0166 O   0  0  0

+   -1.4806    2.6277   -0.0864 O   0  5  0

+    2.4909   -3.4131    0.2376 C   0  0  0

+    0.3601   -4.2434   -0.4854 C   0  0  0

+   -3.3879   -0.2497   -0.2201 C   0  0  0

+    5.1880    2.2874    1.1424 C   0  0  0

+    1.6652   -4.4559   -0.0408 C   0  0  0

+   -4.2892   -0.2958    1.0154 C   0  0  0

+   -5.6945   -0.1899    0.6006 N   0  0  0

+   -6.5016   -0.2403    1.8269 C   0  0  0

+   -5.8677    1.1553    0.0362 C   0  0  0

+   -0.9893    0.6916    0.0000 H   0  0  0

+    1.2597    3.7956    0.0000 H   0  0  0

+   -1.1245   -2.8450    0.0000 H   0  0  0

+   -2.4580   -1.2174    0.0000 H   0  0  0

+   -1.4116   -1.2301    0.0000 H   0  0  0

+    3.5435    3.3084    0.0000 H   0  0  0

+    3.4867   -3.5808    0.0000 H   0  0  0

+   -0.2770   -5.0269    0.0000 H   0  0  0

+   -2.8543    0.6076    0.0000 H   0  0  0

+   -3.9007    0.6203    0.0000 H   0  0  0

+    6.0938    1.8410    0.0000 H   0  0  0

+    5.6344    3.1932    0.0000 H   0  0  0

+    4.2822    2.7338    0.0000 H   0  0  0

+    2.0302   -5.3975    0.0000 H   0  0  0

+   -4.8228   -1.1532    0.0000 H   0  0  0

+   -3.7764   -1.1658    0.0000 H   0  0  0

+   -6.5645    0.7676    0.0000 H   0  0  0

+   -7.5095   -0.3032    0.0000 H   0  0  0

+   -6.4387   -1.2482    0.0000 H   0  0  0

+   -4.8661    1.2843    0.0000 H   0  0  0

+   -5.9967    2.1569    0.0000 H   0  0  0

+   -6.8693    1.0263    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  8 14  2  0

+  8 15  1  0

+ 10 16  2  0

+ 10 17  1  0

+ 11 18  1  0

+ 12 19  2  0

+ 13 20  1  0

+ 15 21  1  0

+ 18 22  2  0

+ 20 23  1  0

+ 23 24  1  0

+ 24 25  1  0

+ 24 26  1  0

+  7 11  1  0

+  9 14  1  0

+ 19 22  1  0

+  6 27  1  0

+  9 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 13 31  1  0

+ 14 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 21 39  1  0

+ 22 40  1  0

+ 23 41  1  0

+ 23 42  1  0

+ 25 43  1  0

+ 25 44  1  0

+ 25 45  1  0

+ 26 46  1  0

+ 26 47  1  0

+ 26 48  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+50285-71-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    0.6056    0.0065   -0.2295 N   0  0  0

+   -0.6134    0.5808   -0.2042 C   0  0  0

+    1.7953    0.8237   -0.4808 C   0  0  0

+    0.7254   -1.2619   -0.0271 N   0  0  0

+   -1.6923   -0.1436    0.1531 N   0  0  0

+   -0.7397    1.7515   -0.5034 O   0  0  0

+    2.3486    1.3413    0.8484 C   0  0  0

+    1.8270   -1.7809   -0.0499 O   0  0  0

+   -2.0971   -0.2100    1.5595 C   0  0  0

+   -2.4603   -0.8646   -0.8650 C   0  0  0

+    1.9122   -0.0821    0.0000 H   0  0  0

+    2.6547    0.5147    0.0000 H   0  0  0

+    2.9725    0.6743    0.0000 H   0  0  0

+    3.0156    1.9652    0.0000 H   0  0  0

+    1.7247    2.0083    0.0000 H   0  0  0

+   -2.2449    0.6913    0.0000 H   0  0  0

+   -2.9984   -0.3578    0.0000 H   0  0  0

+   -1.9493   -1.1113    0.0000 H   0  0  0

+   -3.0854   -0.1987    0.0000 H   0  0  0

+   -3.1262   -1.4897    0.0000 H   0  0  0

+   -1.8352   -1.5305    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  1  0

+  3 11  1  0

+  3 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5275-46-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.2339   -0.3730    0.0000 C   0  0  0

+   -1.1069    0.2175    0.0000 N   0  3  0

+    1.2375    0.6942    0.0000 N   0  0  0

+    0.4099   -1.2386    1.2493 C   0  0  0

+    0.4099   -1.2387   -1.2492 C   0  0  0

+   -1.2390    1.4283    0.0000 O   0  0  0

+   -2.0894   -0.5023    0.0000 O   0  5  0

+    2.4231    0.4152    0.0000 O   0  0  0

+   -0.4853   -1.4206    0.0000 H   0  0  0

+    0.5919   -2.1338    0.0000 H   0  0  0

+    1.3051   -1.0566    0.0000 H   0  0  0

+   -0.4853   -1.4207    0.0000 H   0  0  0

+    0.5919   -2.1339    0.0000 H   0  0  0

+    1.3051   -1.0567    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+28564-83-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.6416   -0.8970   -0.1732 C   0  0  0

+   -0.7349   -0.6255    0.0095 C   0  0  0

+    1.5619    0.2904   -0.3710 C   0  0  0

+    1.0686   -2.0344   -0.1666 O   0  0  0

+   -1.1664    0.6478    0.0766 C   0  0  0

+   -1.6237   -1.6527    0.1171 O   0  0  0

+    0.7043    1.4473   -0.9017 C   0  0  0

+    2.1379    0.6607    0.8833 O   0  0  0

+   -0.3521    1.7091    0.0184 O   0  0  0

+   -2.6461    0.8920    0.2247 C   0  0  0

+    2.2464   -0.4571    0.0000 H   0  0  0

+   -2.2869   -2.4192    0.0000 H   0  0  0

+    1.6584    1.7894    0.0000 H   0  0  0

+    0.6530    2.4595    0.0000 H   0  0  0

+    2.9905    1.2088    0.0000 H   0  0  0

+   -2.4811    1.8920    0.0000 H   0  0  0

+   -3.6461    1.0570    0.0000 H   0  0  0

+   -2.8111   -0.1080    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  7  9  1  0

+  3 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  1  0

+  8 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4081-23-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    0.0885    0.4669    0.2353 P   0  0  0

+   -1.2600    1.1948    0.7039 O   0  0  0

+    1.4046    1.2740    0.6918 O   0  0  0

+   -0.1449   -0.8604    1.1140 O   0  0  0

+    0.0942    0.1834   -1.2173 O   0  0  0

+   -2.3255    0.4978    0.2430 C   0  0  0

+    2.4746    0.5670    0.2421 C   0  0  0

+   -1.0552   -1.6726    0.3723 C   0  0  0

+   -2.2947   -0.8728    0.0579 C   0  0  0

+   -3.4919    1.2004   -0.0521 C   0  0  0

+    2.9985    0.8249   -1.0161 C   0  0  0

+    3.0484   -0.4100    1.0431 C   0  0  0

+   -3.4123   -1.5347   -0.4197 C   0  0  0

+   -4.6039    0.5366   -0.5269 C   0  0  0

+    4.0864    0.1048   -1.4710 C   0  0  0

+    4.1358   -1.1271    0.5837 C   0  0  0

+   -4.5661   -0.8329   -0.7118 C   0  0  0

+    4.6527   -0.8721   -0.6733 C   0  0  0

+   -1.6555   -2.4416    0.0000 H   0  0  0

+   -0.3431   -2.3394    0.0000 H   0  0  0

+   -3.4900    2.1759    0.0000 H   0  0  0

+    3.0605    1.7985    0.0000 H   0  0  0

+    2.3409   -1.0817    0.0000 H   0  0  0

+   -3.4180   -2.5102    0.0000 H   0  0  0

+   -5.4588    1.0065    0.0000 H   0  0  0

+    4.7964    0.7738    0.0000 H   0  0  0

+    4.0750   -2.1008    0.0000 H   0  0  0

+   -5.4098   -1.3227    0.0000 H   0  0  0

+    5.5865   -1.1544    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  1  0

+  6 10  2  0

+  7 11  2  0

+  7 12  1  0

+  9 13  2  0

+ 10 14  1  0

+ 11 15  1  0

+ 12 16  2  0

+ 13 17  1  0

+ 15 18  2  0

+  8  9  1  0

+ 14 17  2  0

+ 16 18  1  0

+  8 19  1  0

+  8 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142438-64-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.0054    0.2181   -0.0971 C   0  0  0

+    0.8156   -0.8444    0.0317 C   0  0  0

+    0.8048    1.4424   -0.2026 C   0  0  0

+   -1.4795    0.1614   -0.1328 C   0  0  0

+    2.2277   -0.3076    0.0112 C   0  0  0

+    0.4040   -2.2876    0.1688 C   0  0  0

+    2.1123    1.1345   -0.1391 O   0  0  0

+    0.3583    2.5652   -0.3290 O   0  0  0

+   -2.1734   -0.0456    1.0032 O   0  0  0

+   -2.0674    0.3015   -1.1868 O   0  0  0

+    2.9146   -0.6284    1.3402 C   0  0  0

+    0.3002   -2.9224   -1.2194 C   0  0  0

+   -3.6239   -0.1013    0.9681 C   0  0  0

+    2.1906   -1.3144    0.0000 H   0  0  0

+   -0.3243   -1.5915    0.0000 H   0  0  0

+   -0.5514   -2.6073    0.0000 H   0  0  0

+    2.4883   -1.5412    0.0000 H   0  0  0

+    3.8274   -1.0547    0.0000 H   0  0  0

+    3.3409    0.2844    0.0000 H   0  0  0

+   -0.6940   -2.7598    0.0000 H   0  0  0

+    0.1376   -3.9166    0.0000 H   0  0  0

+    1.2944   -3.0850    0.0000 H   0  0  0

+   -3.6626    0.9054    0.0000 H   0  0  0

+   -4.6306   -0.1400    0.0000 H   0  0  0

+   -3.5852   -1.1080    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  6 12  1  0

+  9 13  1  0

+  5  7  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+36274-29-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.7230    0.7269   -0.0600 C   0  0  0

+    0.4793   -0.6355   -0.0699 C   0  0  0

+    2.2108    0.9830   -0.1101 C   0  0  0

+   -0.3571    1.5932   -0.0038 C   0  0  0

+   -0.7733   -1.0641   -0.0305 N   0  0  0

+    1.7896   -1.3873   -0.1281 C   0  0  0

+    2.8648   -0.3590    0.2846 C   0  0  0

+   -1.5811    1.0917    0.0384 N   0  0  0

+   -1.7769   -0.2117    0.0174 C   0  0  0

+   -3.1870   -0.7416    0.0606 C   0  0  0

+    3.1830    1.3480    0.0000 H   0  0  0

+    1.9390    1.9852    0.0000 H   0  0  0

+   -0.2085    2.6210    0.0000 H   0  0  0

+    1.1892   -2.2346    0.0000 H   0  0  0

+    2.5757   -2.0658    0.0000 H   0  0  0

+    3.5014   -1.1794    0.0000 H   0  0  0

+    3.7465    0.1897    0.0000 H   0  0  0

+   -3.5523    0.2305    0.0000 H   0  0  0

+   -4.1591   -1.1069    0.0000 H   0  0  0

+   -2.8217   -1.7137    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  9 10  1  0

+  6  7  1  0

+  8  9  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+63-75-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -0.0889    0.3448    0.0137 C   0  0  0

+    0.7204   -0.9168    0.0996 C   0  0  0

+    0.4641    1.5443   -0.0529 C   0  0  0

+   -1.5547    0.2423   -0.0030 C   0  0  0

+    2.0885   -0.6869   -0.3750 N   0  0  0

+    1.9583    1.7274   -0.0499 C   0  0  0

+   -2.1465   -0.9673    0.0582 O   0  0  0

+   -2.2334    1.2481   -0.0720 O   0  0  0

+    2.6262    0.4305    0.4147 C   0  0  0

+    2.8681   -1.8767   -0.0081 C   0  0  0

+   -3.5949   -1.0686    0.0416 C   0  0  0

+   -0.2468   -1.3671    0.0000 H   0  0  0

+    1.0368   -1.9356    0.0000 H   0  0  0

+   -0.1647    2.4061    0.0000 H   0  0  0

+    2.9576    2.1009    0.0000 H   0  0  0

+    1.7049    2.7637    0.0000 H   0  0  0

+    3.4663   -0.2270    0.0000 H   0  0  0

+    3.4482    1.1105    0.0000 H   0  0  0

+    1.9757   -2.4614    0.0000 H   0  0  0

+    3.4528   -2.7691    0.0000 H   0  0  0

+    3.7604   -1.2920    0.0000 H   0  0  0

+   -3.6693   -0.0044    0.0000 H   0  0  0

+   -4.6591   -1.1430    0.0000 H   0  0  0

+   -3.5205   -2.1328    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  1  0

+  7 11  1  0

+  6  9  1  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  6 15  1  0

+  6 16  1  0

+  9 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17096-47-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+   -0.8203    1.4410   -0.8798 C   0  0  0

+   -1.7720    0.6978   -0.0502 N   0  0  0

+    0.5864    1.2969   -0.2957 C   0  0  0

+   -1.7482   -0.7030   -0.0408 N   0  3  0

+   -2.7484    1.4194    0.7696 C   0  0  0

+    1.0158   -0.0607   -0.4167 O   0  0  0

+   -2.5394   -1.3208    0.6490 O   0  0  0

+   -0.9364   -1.3029   -0.7223 O   0  5  0

+    2.3167   -0.1295    0.1381 N   0  3  0

+    2.9147   -1.1904    0.1587 O   0  0  0

+    2.8378    0.8722    0.5949 O   0  5  0

+   -0.4900    2.2910    0.0000 H   0  0  0

+   -1.5522    1.9851    0.0000 H   0  0  0

+    1.4852    1.4514    0.0000 H   0  0  0

+    0.5553    2.2083    0.0000 H   0  0  0

+   -2.2064    2.1528    0.0000 H   0  0  0

+   -3.4818    1.9614    0.0000 H   0  0  0

+   -3.2904    0.6860    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

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+  6  9  1  0

+  9 10  2  0

+  9 11  1  0

+  1 12  1  0

+  1 13  1  0

+  3 14  1  0

+  3 15  1  0

+  5 16  1  0

+  5 17  1  0

+  5 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+94500-44-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+    0.3637   -0.8750   -0.0430 C   0  0  0

+   -1.0079   -1.1756   -0.1200 C   0  0  0

+    0.7992    0.4512   -0.2126 C   0  0  0

+    1.3277   -1.9447    0.2192 C   0  0  0

+   -1.9341   -0.1367   -0.3677 C   0  0  0

+   -1.4530   -2.5058    0.0497 C   0  0  0

+    2.2315    0.7292   -0.1265 C   0  0  0

+   -0.1419    1.4687   -0.4578 C   0  0  0

+    2.6785   -1.6485    0.2946 C   0  0  0

+    0.8338   -3.3108    0.3958 C   0  0  0

+   -1.4667    1.1862   -0.5333 C   0  0  0

+   -3.2974   -0.4479   -0.4423 C   0  0  0

+   -0.4883   -3.5723    0.3061 C   0  0  0

+   -2.8207   -2.7742   -0.0321 C   0  0  0

+    3.1374   -0.3322    0.1230 C   0  0  0

+    2.7204    2.0314   -0.2884 C   0  0  0

+   -2.4510    2.2963   -0.7975 C   0  0  0

+   -3.7186   -1.7502   -0.2753 C   0  0  0

+    4.5154   -0.0481    0.2022 C   0  0  0

+    4.0601    2.2684   -0.2052 C   0  0  0

+   -2.9957    3.0021    0.7696 Cl  0  0  0

+    4.9544    1.2292    0.0397 C   0  0  0

+    0.1742    2.4652    0.0000 H   0  0  0

+    3.3722   -2.4306    0.0000 H   0  0  0

+    1.5149   -4.1039    0.0000 H   0  0  0

+   -4.0032    0.3233    0.0000 H   0  0  0

+   -0.8173   -4.5646    0.0000 H   0  0  0

+   -3.1580   -3.7637    0.0000 H   0  0  0

+    2.0522    2.8354    0.0000 H   0  0  0

+   -3.4837    2.1335    0.0000 H   0  0  0

+   -2.8041    1.3123    0.0000 H   0  0  0

+   -4.7424   -1.9615    0.0000 H   0  0  0

+    5.2059   -0.8330    0.0000 H   0  0  0

+    4.4112    3.2531    0.0000 H   0  0  0

+    5.9811    1.4264    0.0000 H   0  0  0

+  1  2  1  0

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+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+84-68-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.7409   -0.6845   -0.0311 C   0  0  0

+   -0.7409   -0.6845    0.0313 C   0  0  0

+    1.4644    0.3611    0.5427 C   0  0  0

+    1.4133   -1.7324   -0.6584 C   0  0  0

+   -1.4644    0.3613   -0.5424 C   0  0  0

+   -1.4134   -1.7325    0.6584 C   0  0  0

+    2.8433    0.3581    0.4834 C   0  0  0

+    0.6313    1.6649    1.3300 Cl  0  0  0

+    2.7907   -1.7308   -0.7150 C   0  0  0

+   -2.8432    0.3583   -0.4831 C   0  0  0

+   -0.6313    1.6646   -1.3304 Cl  0  0  0

+   -2.7908   -1.7308    0.7149 C   0  0  0

+    3.5101   -0.6852   -0.1472 C   0  0  0

+   -3.5101   -0.6851    0.1473 C   0  0  0

+    4.9052   -0.6861   -0.2064 N   0  0  0

+   -4.9052   -0.6859    0.2066 N   0  0  0

+    0.9184   -2.6392    0.0000 H   0  0  0

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+   -3.2722   -2.6448    0.0000 H   0  0  0

+    5.4211   -1.5811    0.0000 H   0  0  0

+    5.4223    0.2082    0.0000 H   0  0  0

+   -5.4222    0.2085    0.0000 H   0  0  0

+   -5.4212   -1.5808    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108612-45-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 61                          1 V2000

+    2.7270    0.8854    0.7977 N   0  0  0

+    1.4969    1.2058    0.2990 C   0  0  0

+    3.6237    1.8237    0.3136 C   0  0  0

+    3.0391   -0.2379    1.6849 C   0  0  0

+    0.3339    0.5092    0.5510 N   0  0  0

+    1.5863    2.2736   -0.4541 N   0  0  0

+    2.8752    2.7035   -0.4853 C   0  0  0

+    4.9877    2.0194    0.4681 C   0  0  0

+    3.3951   -1.4468    0.8586 C   0  0  0

+   -0.5906    1.4502    1.1923 C   0  0  0

+   -0.2372    0.1565   -0.7532 C   0  0  0

+    3.5158    3.7715   -1.1184 C   0  0  0

+    5.6055    3.0787   -0.1641 C   0  0  0

+    4.6888   -1.6136    0.4002 C   0  0  0

+    2.4293   -2.3908    0.5641 C   0  0  0

+   -1.9149    0.7477    1.4980 C   0  0  0

+   -1.5421   -0.6173   -0.5547 C   0  0  0

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+   -3.6055   -2.6639    0.0000 H   0  0  0

+   -2.7237   -1.6495    0.0000 H   0  0  0

+   -5.9645   -1.7549    0.0000 H   0  0  0

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+ 26 52  1  0

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+ 26 54  1  0

+ 27 55  1  0

+ 30 56  1  0

+ 31 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+67604-48-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -1.9696    0.5685    0.1103 C   0  0  0

+   -1.3275   -0.6811    0.1062 C   0  0  0

+   -1.1626    1.7932    0.2071 C   0  0  0

+   -3.3681    0.6541    0.0137 C   0  0  0

+    0.0078   -0.8161    0.2425 O   0  0  0

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+   -1.6449    2.9006    0.0877 O   0  0  0

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+   -3.9816    1.8630    0.0485 O   0  0  0

+    0.6985    0.2979   -0.3014 C   0  0  0

+   -3.4795   -1.7371   -0.1441 C   0  0  0

+    2.1841    0.0689   -0.1945 C   0  0  0

+   -4.2161   -2.8680   -0.2820 O   0  0  0

+    3.0368    0.6215   -1.1319 C   0  0  0

+    2.6927   -0.6890    0.8444 C   0  0  0

+    4.3993    0.4134   -1.0358 C   0  0  0

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+    4.9115   -0.3508    0.0023 C   0  0  0

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+   -1.6484   -2.7468    0.0000 H   0  0  0

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+    4.2655   -1.9026    0.0000 H   0  0  0

+    7.2639   -0.7132    0.0000 H   0  0  0

+  1  2  2  0

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+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+73870-33-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.6541   -0.3234   -0.0540 N   0  0  0

+    0.2320   -1.4702    0.0520 C   0  0  0

+   -0.0223    0.9710   -0.3905 C   0  0  0

+   -1.9264   -0.4298    0.1304 N   0  0  0

+    1.7278   -1.1479   -0.1863 C   0  0  0

+    1.7194    0.6704    0.1463 S   0  0  0

+   -2.6400    0.5526    0.0338 O   0  0  0

+   -0.7170   -2.0002    0.0000 H   0  0  0

+    0.6157   -2.4872    0.0000 H   0  0  0

+    0.2627    2.0199    0.0000 H   0  0  0

+   -1.0397    1.3536    0.0000 H   0  0  0

+    1.8827   -2.2237    0.0000 H   0  0  0

+    2.8118   -1.0677    0.0000 H   0  0  0

+  1  2  1  0

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+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  5 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+147293-13-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.3473   -0.4006    0.0018 C   0  0  0

+   -1.1133   -0.3869    0.0011 C   0  0  0

+    1.0314    0.8175    0.0009 C   0  0  0

+    1.2742   -1.3868   -0.0022 N   0  0  0

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+    0.3285    2.0254    0.0002 C   0  0  0

+    2.4748   -0.8600    0.0003 C   0  0  0

+   -1.0282    2.0553   -0.0018 C   0  0  0

+   -3.1832    0.8855   -0.0012 C   0  0  0

+   -3.1314   -1.5021    0.0004 C   0  0  0

+    3.4943    1.4501    0.0007 C   0  0  0

+    3.6561   -1.5736   -0.0018 N   0  0  0

+   -3.8477   -0.3091   -0.0003 C   0  0  0

+    0.8559    2.9195    0.0000 H   0  0  0

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+ 13 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+579-07-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.9784    0.6661   -0.0714 C   0  0  0

+   -2.0568   -0.3585   -0.0034 C   0  0  0

+   -1.2636    1.8414   -0.1736 O   0  0  0

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+   -3.0702   -0.3130    1.1110 C   0  0  0

+   -2.1192   -1.2261   -0.8415 O   0  0  0

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+    0.7683   -1.0997    0.1209 C   0  0  0

+    2.7715    0.8189   -0.0126 C   0  0  0

+    2.0925   -1.4775    0.1790 C   0  0  0

+    3.0925   -0.5222    0.1096 C   0  0  0

+   -3.0238    0.7202    0.0000 H   0  0  0

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+  2  1  1  0

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+  7  4  2  0

+  8  4  1  0

+  9  7  1  0

+ 10  8  2  0

+ 11  9  2  0

+ 10 11  1  0

+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146-39-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 51                          1 V2000

+    1.5526    0.6469   -0.1888 C   0  0  0

+    0.3328    1.2446   -0.5576 C   0  0  0

+    2.5309    1.4322    0.4710 C   0  0  0

+    1.8172   -0.7032   -0.4666 C   0  0  0

+   -0.7377    0.4500   -1.2603 C   0  0  1

+    0.1460    2.5648   -0.2605 C   0  0  0

+    3.7511    0.8384    0.8410 C   0  0  0

+    2.2845    2.7197    0.7317 N   0  0  0

+    3.0134   -1.2467   -0.0929 C   0  0  0

+   -2.1091    0.8386   -0.7042 C   0  0  2

+   -0.6954    0.7286   -2.6612 O   0  0  0

+    1.1493    3.2794    0.3900 C   0  0  0

+    3.9763   -0.4735    0.5633 C   0  0  0

+    3.2705   -2.5538   -0.3615 O   0  0  0

+   -2.0438    0.8658    0.7512 N   0  0  0

+   -3.1509   -0.1669   -1.1934 C   0  0  0

+    4.5796   -2.8290    0.1411 C   0  0  0

+   -1.6716   -0.4503    1.2518 C   0  0  0

+   -3.3375    1.2564    1.2944 C   0  0  0

+   -3.8045   -0.8347    0.0247 C   0  0  1

+   -2.6969   -1.5090    0.8466 C   0  0  1

+   -4.4309    0.2677    0.8904 C   0  0  0

+   -2.0234   -2.5661    0.0099 C   0  0  0

+   -2.0170   -3.8132    0.4110 C   0  0  0

+    1.0340   -1.3223    0.0000 H   0  0  0

+   -0.5578   -0.5320    0.0000 H   0  0  0

+   -0.7713    2.9588    0.0000 H   0  0  0

+    4.5495    1.4377    0.0000 H   0  0  0

+   -2.6572    1.6730    0.0000 H   0  0  0

+   -0.5455    1.7156    0.0000 H   0  0  0

+    1.0691    4.2745    0.0000 H   0  0  0

+    4.9099   -0.8272    0.0000 H   0  0  0

+   -3.4013    0.7995    0.0000 H   0  0  0

+   -4.1155    0.0903    0.0000 H   0  0  0

+    4.3742   -3.8060    0.0000 H   0  0  0

+    5.5566   -3.0344    0.0000 H   0  0  0

+    4.7850   -1.8520    0.0000 H   0  0  0

+   -1.0866   -1.2592    0.0000 H   0  0  0

+   -0.7731   -0.0153    0.0000 H   0  0  0

+   -2.8818    2.1446    0.0000 H   0  0  0

+   -4.1293    1.8644    0.0000 H   0  0  0

+   -4.5210   -1.5299    0.0000 H   0  0  0

+   -3.3956   -2.2221    0.0000 H   0  0  0

+   -5.0448    1.0549    0.0000 H   0  0  0

+   -5.2607   -0.2873    0.0000 H   0  0  0

+   -1.0657   -2.2843    0.0000 H   0  0  0

+   -2.8790   -4.3168    0.0000 H   0  0  0

+   -1.1499   -4.3079    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  2  0

+  9 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 14 17  1  0

+ 15 18  1  0

+ 15 19  1  0

+ 16 20  1  0

+ 18 21  1  0

+ 19 22  1  0

+ 21 23  1  0

+ 23 24  2  0

+  8 12  1  0

+  9 13  1  0

+ 20 21  1  0

+ 20 22  1  0

+  4 25  1  0

+  5 26  1  0

+  6 27  1  0

+  7 28  1  0

+ 10 29  1  0

+ 11 30  1  0

+ 12 31  1  0

+ 13 32  1  0

+ 16 33  1  0

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+ 17 35  1  0

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+ 19 40  1  0

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+ 21 43  1  0

+ 22 44  1  0

+ 22 45  1  0

+ 23 46  1  0

+ 24 47  1  0

+ 24 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5589-96-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    1.3157    0.9288   -0.0698 C   0  0  0

+    0.4548   -0.2094   -0.5538 C   0  0  0

+    2.6357    0.9224   -0.3132 O   0  0  0

+    0.8170    1.8495    0.5332 O   0  0  0

+    1.0265   -1.7517    0.1848 Cl  0  0  0

+   -1.4130    0.1140   -0.0323 Br  0  0  0

+    1.5137   -0.3654    0.0000 H   0  0  0

+    3.7060    0.9172    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+119584-53-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+    2.5713    0.5661    0.3810 C   0  0  0

+    1.8062   -0.5792    0.5239 N   0  0  0

+    3.8673    0.3764   -0.1208 C   0  0  0

+    2.2006    1.8892    0.6734 C   0  0  0

+    2.3056   -1.7858    0.1917 C   0  0  0

+    0.4393   -0.4778    1.0412 C   0  0  0

+    3.9525   -1.3809   -0.3668 S   0  0  0

+    4.7447    1.4145   -0.3187 C   0  0  0

+    3.0787    2.9279    0.4762 C   0  0  0

+    1.7694   -2.8766    0.2561 O   0  0  0

+   -0.5185   -0.2815   -0.1056 C   0  0  0

+    4.3536    2.7075   -0.0168 C   0  0  0

+   -1.8342   -0.1623    0.1318 O   0  0  0

+   -0.1020   -0.2313   -1.2387 O   0  0  0

+   -2.7571    0.0269   -0.9732 C   0  0  0

+   -4.1631    0.1311   -0.4410 C   0  0  0

+   -4.9055    1.2744   -0.6695 C   0  0  0

+   -4.7125   -0.9191    0.2708 C   0  0  0

+   -6.1954    1.3700   -0.1812 C   0  0  0

+   -6.0021   -0.8235    0.7588 C   0  0  0

+   -6.7426    0.3224    0.5352 C   0  0  0

+    1.2325    2.0999    0.0000 H   0  0  0

+   -0.1861   -1.2463    0.0000 H   0  0  0

+    0.8314   -1.3877    0.0000 H   0  0  0

+    5.7150    1.2138    0.0000 H   0  0  0

+    2.7400    3.8590    0.0000 H   0  0  0

+    5.0100    3.4497    0.0000 H   0  0  0

+   -2.1317    0.7954    0.0000 H   0  0  0

+   -3.1492    0.9368    0.0000 H   0  0  0

+   -4.4008    2.1271    0.0000 H   0  0  0

+   -4.2311   -1.7851    0.0000 H   0  0  0

+   -6.6771    2.2358    0.0000 H   0  0  0

+   -6.5077   -1.6756    0.0000 H   0  0  0

+   -7.7324    0.2767    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

+  8 12  2  0

+ 11 13  1  0

+ 11 14  2  0

+ 13 15  1  0

+ 15 16  1  0

+ 16 17  2  0

+ 16 18  1  0

+ 17 19  1  0

+ 18 20  2  0

+ 19 21  2  0

+  5  7  1  0

+  9 12  1  0

+ 20 21  1  0

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+ 15 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+77-47-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+    0.0000   -1.0524    0.0000 C   0  0  0

+   -1.2007   -0.1330    0.0002 C   0  0  0

+    1.2007   -0.1329   -0.0002 C   0  0  0

+    0.0002   -2.0820    1.4802 Cl  0  0  0

+   -0.0002   -2.0820   -1.4802 Cl  0  0  0

+   -0.7327    1.1121    0.0001 C   0  0  0

+   -2.8697   -0.6109   -0.0001 Cl  0  0  0

+    0.7327    1.1121   -0.0001 C   0  0  0

+    2.8697   -0.6108    0.0001 Cl  0  0  0

+   -1.7210    2.5393    0.0003 Cl  0  0  0

+    1.7210    2.5394   -0.0003 Cl  0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  2  0

+  3  9  1  0

+  6 10  1  0

+  8 11  1  0

+  6  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+70-11-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.2054    0.3582    0.0043 C   0  0  0

+    0.7586   -0.8002    0.0069 C   0  0  0

+    0.2140    1.4959   -0.0018 O   0  0  0

+   -1.6557    0.1085    0.0030 C   0  0  0

+    2.6025   -0.1182   -0.0009 Br  0  0  0

+   -2.5534    1.1807    0.0006 C   0  0  0

+   -2.1433   -1.2025   -0.0016 C   0  0  0

+   -3.9110    0.9385   -0.0010 C   0  0  0

+   -3.5034   -1.4281   -0.0032 C   0  0  0

+   -4.3856   -0.3614   -0.0003 C   0  0  0

+   -0.1138   -1.3727    0.0000 H   0  0  0

+    1.2289   -1.7317    0.0000 H   0  0  0

+   -2.1970    2.1614    0.0000 H   0  0  0

+   -1.4794   -2.0076    0.0000 H   0  0  0

+   -4.5821    1.7375    0.0000 H   0  0  0

+   -3.8688   -2.4055    0.0000 H   0  0  0

+   -5.4140   -0.5384    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  1  0

+  6  4  2  0

+  7  4  1  0

+  8  6  1  0

+  9  7  2  0

+ 10  8  2  0

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+  2 11  1  0

+  2 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7467-29-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+   -1.1529   -0.4065    0.0012 C   0  0  0

+   -2.0679   -1.4753   -0.0005 C   0  0  0

+    0.1857   -0.6527   -0.0005 N   0  0  0

+   -1.6252    0.9111   -0.0013 C   0  0  0

+   -3.4282   -1.2118    0.0013 C   0  0  0

+   -1.6096   -2.7886   -0.0043 N   0  0  0

+    1.0222    0.3293    0.0011 N   0  0  0

+   -2.9681    1.1572   -0.0054 C   0  0  0

+   -3.8787    0.1020    0.0046 C   0  0  0

+    2.3671    0.0819   -0.0006 C   0  0  0

+   -3.4689    2.5786   -0.0076 C   0  0  0

+   -5.2457    0.3660    0.0063 N   0  0  0

+    3.2759    1.1430    0.0011 C   0  0  0

+    2.8390   -1.2335    0.0019 C   0  0  0

+    4.6311    0.8858   -0.0001 C   0  0  0

+    2.7770    2.5650    0.0046 C   0  0  0

+    4.1966   -1.4753    0.0007 C   0  0  0

+    5.0911   -0.4191   -0.0029 C   0  0  0

+   -0.9510    1.7052    0.0000 H   0  0  0

+   -4.1118   -1.9977    0.0000 H   0  0  0

+   -2.2897   -3.5776    0.0000 H   0  0  0

+   -0.5863   -2.9831    0.0000 H   0  0  0

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+   -5.5860    1.3505    0.0000 H   0  0  0

+   -5.9281   -0.4210    0.0000 H   0  0  0

+    2.1669   -2.0293    0.0000 H   0  0  0

+    5.3099    1.6760    0.0000 H   0  0  0

+    3.7599    2.9099    0.0000 H   0  0  0

+    2.4321    3.5479    0.0000 H   0  0  0

+    1.7941    2.2201    0.0000 H   0  0  0

+    4.5498   -2.4553    0.0000 H   0  0  0

+    6.1156   -0.6075    0.0000 H   0  0  0

+  1  2  2  0

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+  1  4  1  0

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+ 16 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6344-66-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    1.0205   -0.3858   -0.0012 C   0  0  0

+   -0.4469   -0.1640   -0.0004 C   0  0  0

+    1.6751    0.8426   -0.0009 C   0  0  0

+    1.7718   -1.5626    0.0030 C   0  0  0

+   -0.7091    1.2040    0.0004 C   0  0  0

+   -1.5104   -1.0663   -0.0008 C   0  0  0

+    0.6193    1.9206    0.0002 C   0  0  0

+    3.0531    0.8956   -0.0011 C   0  0  0

+    3.1496   -1.5000    0.0016 C   0  0  0

+   -2.0090    1.6652    0.0013 C   0  0  0

+   -2.8149   -0.5967   -0.0004 C   0  0  0

+    3.7914   -0.2744   -0.0016 C   0  0  0

+   -3.0630    0.7706    0.0013 C   0  0  0

+   -3.8812   -1.4992   -0.0013 N   0  0  0

+    1.2914   -2.4885    0.0000 H   0  0  0

+   -1.3247   -2.0927    0.0000 H   0  0  0

+    1.4293    2.5778    0.0000 H   0  0  0

+    0.0406    2.7884    0.0000 H   0  0  0

+    3.5391    1.8185    0.0000 H   0  0  0

+    3.7098   -2.3799    0.0000 H   0  0  0

+   -2.1972    2.6912    0.0000 H   0  0  0

+    4.8336   -0.2324    0.0000 H   0  0  0

+   -4.0451    1.1221    0.0000 H   0  0  0

+   -4.8629   -1.1466    0.0000 H   0  0  0

+   -3.6957   -2.5257    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7230-71-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+   -0.5736    0.0560   -0.0023 C   0  0  0

+   -1.9647   -0.4237   -0.0014 C   0  0  0

+   -0.3362    1.4553    0.0002 C   0  0  0

+    0.4245   -0.8139    0.0001 N   0  0  0

+   -3.0209    0.5110    0.0020 C   0  0  0

+   -2.2510   -1.7907   -0.0042 C   0  0  0

+    0.9723    1.9410   -0.0006 C   0  0  0

+   -1.4601    2.3886    0.0030 C   0  0  0

+    1.6946   -0.4186   -0.0005 C   0  0  0

+   -2.7313    1.9418    0.0040 C   0  0  0

+   -4.3449    0.0519    0.0029 C   0  0  0

+   -3.5615   -2.2113   -0.0037 C   0  0  0

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+    2.7547   -1.3459    0.0029 C   0  0  0

+   -4.6001   -1.2888    0.0006 C   0  0  0

+    3.3666    1.4090   -0.0037 C   0  0  0

+    4.0381   -0.8983    0.0028 C   0  0  0

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+   -1.4722   -2.4924    0.0000 H   0  0  0

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+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55557-02-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -0.5740    0.3884    0.0650 C   0  0  0

+    0.3053   -0.7720    0.4406 C   0  0  0

+   -0.1155    1.6028   -0.1547 C   0  0  0

+   -2.0183    0.1535   -0.0697 C   0  0  0

+    1.7126   -0.3903    0.2551 N   0  0  0

+    1.3325    1.9865   -0.0782 C   0  0  0

+   -2.5236   -1.0781    0.1422 O   0  0  0

+   -2.7573    1.0698   -0.3721 O   0  0  0

+    2.1188    0.9460    0.7232 C   0  0  0

+    2.5585   -1.1939   -0.2953 N   0  0  0

+   -3.9507   -1.3101    0.0091 C   0  0  0

+    3.7191   -0.8527   -0.4370 O   0  0  0

+   -0.5822   -1.2808    0.0000 H   0  0  0

+    0.6968   -1.7171    0.0000 H   0  0  0

+   -0.8010    2.3621    0.0000 H   0  0  0

+    2.2214    2.4928    0.0000 H   0  0  0

+    0.9451    2.9333    0.0000 H   0  0  0

+    3.0143    0.4514    0.0000 H   0  0  0

+    2.7888    1.7190    0.0000 H   0  0  0

+   -4.1148   -0.3004    0.0000 H   0  0  0

+   -4.9604   -1.4742    0.0000 H   0  0  0

+   -3.7866   -2.3198    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  1  0

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+ 10 12  2  0

+  6  9  1  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  6 16  1  0

+  6 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+554-84-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.4799    0.1583    0.0033 C   0  0  0

+    0.5070   -0.8080    0.0031 C   0  0  0

+   -0.1374    1.4981    0.0009 C   0  0  0

+   -1.9052   -0.2404    0.0000 N   0  3  0

+    1.8430   -0.4335    0.0004 C   0  0  0

+    1.1930    1.8739   -0.0018 C   0  0  0

+   -2.7759    0.6113    0.0002 O   0  0  0

+   -2.2074   -1.4203   -0.0029 O   0  5  0

+    2.1840    0.9111   -0.0021 C   0  0  0

+    2.8159   -1.3824   -0.0003 O   0  0  0

+    0.2498   -1.8121    0.0000 H   0  0  0

+   -0.8795    2.2218    0.0000 H   0  0  0

+    1.4473    2.8788    0.0000 H   0  0  0

+    3.1814    1.1933    0.0000 H   0  0  0

+    3.5580   -2.1061    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

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+  6  9  1  0

+  2 11  1  0

+  3 12  1  0

+  6 13  1  0

+  9 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+301-12-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+    2.3816   -0.2014    0.0493 P   0  0  0

+    0.7571    0.6919   -0.9789 S   0  0  0

+    3.7112   -0.0948   -0.8523 O   0  0  0

+    2.6179    0.5629    1.4465 O   0  0  0

+    2.0763   -1.6256    0.3116 O   0  0  0

+   -0.6287    0.0335   -0.0110 C   0  0  0

+    4.6837   -0.9566   -0.2576 C   0  0  0

+    2.7027    1.9572    1.1454 C   0  0  0

+   -1.9464    0.5580   -0.5850 C   0  0  0

+   -3.3321   -0.1004    0.3829 S   0  0  0

+   -4.7222    0.6639   -0.4969 C   0  0  0

+   -3.3909   -1.5116    0.2264 O   0  0  0

+   -6.0370    0.2400    0.1607 C   0  0  0

+   -1.2526   -0.8253    0.0000 H   0  0  0

+    0.0495   -0.7831    0.0000 H   0  0  0

+    3.9797   -1.7510    0.0000 H   0  0  0

+    5.4781   -1.6606    0.0000 H   0  0  0

+    5.3877   -0.1622    0.0000 H   0  0  0

+    3.7622    1.8928    0.0000 H   0  0  0

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+    1.6432    2.0216    0.0000 H   0  0  0

+   -1.3225    1.4168    0.0000 H   0  0  0

+   -2.6246    1.3746    0.0000 H   0  0  0

+   -3.9949    1.4371    0.0000 H   0  0  0

+   -5.2896    1.5610    0.0000 H   0  0  0

+   -6.3627    1.2503    0.0000 H   0  0  0

+   -7.0473   -0.0857    0.0000 H   0  0  0

+   -5.7113   -0.7703    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  9 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111-71-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+    0.7411   -0.5406   -0.0287 C   0  0  0

+   -0.5240    0.2736    0.2495 C   0  0  0

+    1.9678    0.3657    0.0926 C   0  0  0

+   -1.7507   -0.6327    0.1283 C   0  0  0

+    3.2330   -0.4485   -0.1857 C   0  0  0

+   -2.9968    0.1692    0.4023 C   0  0  0

+    4.4597    0.4579   -0.0644 C   0  0  0

+   -3.8508    0.2667   -0.4459 O   0  0  0

+    0.0205   -1.4089    0.0000 H   0  0  0

+    1.5162   -1.3607    0.0000 H   0  0  0

+    0.1966    1.1419    0.0000 H   0  0  0

+   -1.2991    1.0937    0.0000 H   0  0  0

+    2.6884    1.2340    0.0000 H   0  0  0

+    1.1927    1.1858    0.0000 H   0  0  0

+   -2.4713   -1.5010    0.0000 H   0  0  0

+   -0.9756   -1.4528    0.0000 H   0  0  0

+    2.5124   -1.3168    0.0000 H   0  0  0

+    4.0081   -1.2686    0.0000 H   0  0  0

+   -2.6176    1.2320    0.0000 H   0  0  0

+    5.1303   -0.4496    0.0000 H   0  0  0

+    5.3672    1.1285    0.0000 H   0  0  0

+    3.7891    1.3654    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

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+  1  9  1  0

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+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  7 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+93673-34-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 38                          1 V2000

+    2.0109    0.1169    0.1259 C   0  0  0

+    1.8760   -1.3214    0.2055 C   0  0  0

+    3.3279    0.5505    0.1467 C   0  0  0

+    0.9256    0.9962    0.0419 C   0  0  0

+    3.2765   -1.8854    0.2869 C   0  0  0

+    0.6475   -1.8799    0.1961 C   0  0  0

+    4.2162   -0.6639    0.2504 C   0  0  0

+    3.5626    1.8955    0.0745 C   0  0  0

+   -0.4245    0.4192    0.0381 C   0  0  0

+    1.1875    2.3646   -0.0322 C   0  0  0

+    4.0042   -1.5071   -0.8834 O   0  0  0

+   -0.5499   -1.0408    0.1081 C   0  0  0

+    2.5007    2.7900   -0.0166 C   0  0  0

+   -1.5499    1.2202   -0.0396 C   0  0  0

+   -1.8116   -1.6278    0.1009 C   0  0  0

+   -2.8188    0.6333   -0.0399 C   0  0  0

+   -2.9505   -0.8247    0.0187 C   0  0  0

+   -3.9865    1.4181   -0.1162 C   0  0  0

+   -4.2428   -1.3889    0.0108 C   0  0  0

+   -5.2028    0.8119   -0.1140 C   0  0  0

+   -5.3285   -0.5760   -0.0690 C   0  0  0

+    3.3269   -2.9294    0.0000 H   0  0  0

+    0.5512   -2.9206    0.0000 H   0  0  0

+    5.2421   -0.4638    0.0000 H   0  0  0

+    4.5448    2.2529    0.0000 H   0  0  0

+    0.4040    3.0564    0.0000 H   0  0  0

+    2.7016    3.8157    0.0000 H   0  0  0

+   -1.4532    2.2609    0.0000 H   0  0  0

+   -1.9049   -2.6688    0.0000 H   0  0  0

+   -3.9189    2.4611    0.0000 H   0  0  0

+   -4.3633   -2.4271    0.0000 H   0  0  0

+   -6.0658    1.4015    0.0000 H   0  0  0

+   -6.2833   -1.0011    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+ 15 17  2  0

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+  5  7  1  0

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+ 16 17  1  0

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+ 14 28  1  0

+ 15 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+393-52-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.1797    0.1278   -0.0026 C   0  0  0

+   -1.2624   -0.7605   -0.0013 C   0  0  0

+   -0.4166    1.5065   -0.0014 C   0  0  0

+    1.1990   -0.3860    0.0009 C   0  0  0

+   -2.5545   -0.2678    0.0012 C   0  0  0

+   -1.0453   -2.0940   -0.0028 F   0  0  0

+   -1.7105    1.9802    0.0011 C   0  0  0

+    1.4005   -1.5824    0.0049 O   0  0  0

+    2.5374    0.7196   -0.0008 Cl  0  0  0

+   -2.7770    1.0964    0.0024 C   0  0  0

+    0.3806    2.1712    0.0000 H   0  0  0

+   -3.3589   -0.9238    0.0000 H   0  0  0

+   -1.8866    3.0031    0.0000 H   0  0  0

+   -3.7490    1.4607    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  2  0

+  4  8  2  0

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+  5 10  2  0

+  7 10  1  0

+  3 11  1  0

+  5 12  1  0

+  7 13  1  0

+ 10 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+132-64-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 23                          1 V2000

+    0.7377   -0.5167   -0.0014 C   0  0  0

+   -0.7377   -0.5165   -0.0008 C   0  0  0

+    1.1173    0.8331   -0.0008 C   0  0  0

+    1.7042   -1.5162    0.0026 C   0  0  0

+   -1.1170    0.8329    0.0001 C   0  0  0

+   -1.7046   -1.5163   -0.0014 C   0  0  0

+    0.0001    1.5930    0.0001 O   0  0  0

+    2.4685    1.1568   -0.0005 C   0  0  0

+    3.0410   -1.1755    0.0011 C   0  0  0

+   -2.4687    1.1568    0.0013 C   0  0  0

+   -3.0409   -1.1756   -0.0011 C   0  0  0

+    3.4191    0.1573   -0.0008 C   0  0  0

+   -3.4190    0.1577    0.0015 C   0  0  0

+    1.4206   -2.5162    0.0000 H   0  0  0

+   -1.4211   -2.5163    0.0000 H   0  0  0

+    2.7634    2.1535    0.0000 H   0  0  0

+    3.7660   -1.9203    0.0000 H   0  0  0

+   -2.7635    2.1535    0.0000 H   0  0  0

+   -3.7660   -1.9203    0.0000 H   0  0  0

+    4.4282    0.4063    0.0000 H   0  0  0

+   -4.4281    0.4068    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  8 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+36355-01-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+    0.7417    0.0026    0.0001 C   0  0  0

+   -0.7417    0.0028    0.0006 C   0  0  0

+    1.4418    0.8552    0.8524 C   0  0  0

+    1.4411   -0.8547   -0.8489 C   0  0  0

+   -1.4417    0.8557   -0.8522 C   0  0  0

+   -1.4412   -0.8538    0.8495 C   0  0  0

+    2.8229    0.8508    0.8477 C   0  0  0

+    0.5021    2.0160    2.0123 Br  0  0  0

+    2.8218   -0.8507   -0.8452 C   0  0  0

+    0.5003   -2.0200   -2.0033 Br  0  0  0

+   -2.8224    0.8514   -0.8479 C   0  0  0

+   -0.5017    2.0165   -2.0119 Br  0  0  0

+   -2.8223   -0.8497    0.8454 C   0  0  0

+   -0.5007   -2.0195    2.0038 Br  0  0  0

+    3.5118    0.0022   -0.0010 C   0  0  0

+   -3.5118    0.0026    0.0008 C   0  0  0

+    5.4028    0.0024   -0.0021 Br  0  0  0

+   -5.4028    0.0024    0.0010 Br  0  0  0

+    3.2696    1.7850    0.0000 H   0  0  0

+    3.2692   -1.7846    0.0000 H   0  0  0

+   -3.2690    1.7857    0.0000 H   0  0  0

+   -3.2697   -1.7836    0.0000 H   0  0  0

+  1  2  1  0

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+  9 15  1  0

+ 13 16  2  0

+  7 19  1  0

+  9 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+130005-62-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+    0.5192   -0.2049    0.0025 C   0  0  0

+   -0.9501   -0.0779    0.0017 C   0  0  0

+    1.0326    1.1000    0.0004 C   0  0  0

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+    2.4108    1.2931    0.0011 C   0  0  0

+   -0.0318    1.9877   -0.0017 N   0  0  0

+    2.7533   -1.0870    0.0011 C   0  0  0

+    0.8345   -2.6991   -0.0050 C   0  0  0

+   -2.5568    1.7217   -0.0023 C   0  0  0

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+    2.9742    2.6909   -0.0017 C   0  0  0

+    3.6276   -2.1802   -0.0016 N   0  0  0

+   -3.5797    0.7987   -0.0011 C   0  0  0

+   -4.3198   -1.4648    0.0010 O   0  0  0

+   -1.7818   -2.0269    0.0000 H   0  0  0

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+ 14 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3697-30-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+    0.5590    0.3504   -0.0258 C   0  0  0

+   -0.0037   -0.9943   -0.1615 C   0  0  0

+    2.0208    0.5011    0.0166 C   0  0  0

+   -0.2725    1.4548    0.0547 C   0  0  0

+   -1.3815   -1.1733   -0.2054 C   0  0  0

+    0.8997   -2.1404   -0.2501 C   0  0  0

+    2.8352   -0.6470   -0.0740 C   0  0  0

+    2.6090    1.7605    0.1444 C   0  0  0

+   -1.6591    1.2814    0.0058 C   0  0  0

+   -2.2256   -0.0634   -0.1194 C   0  0  0

+   -1.9616   -2.5571   -0.3455 C   0  0  0

+    2.2347   -1.9704   -0.2083 C   0  0  0

+    4.2290   -0.5012   -0.0333 C   0  0  0

+    3.9807    1.8711    0.1809 C   0  0  0

+   -2.5351    2.3823    0.0849 C   0  0  0

+   -3.6275   -0.2073   -0.1602 C   0  0  0

+   -2.1891   -3.1577    1.0432 C   0  0  0

+    4.7818    0.7399    0.0925 C   0  0  0

+   -3.8773    2.1758    0.0340 C   0  0  0

+   -4.4171    0.8950   -0.0734 C   0  0  0

+    0.1353    2.4178    0.0000 H   0  0  0

+    0.5037   -3.1084    0.0000 H   0  0  0

+    2.0123    2.6194    0.0000 H   0  0  0

+   -2.6043   -1.7321    0.0000 H   0  0  0

+   -2.9957   -2.7133    0.0000 H   0  0  0

+    2.8557   -2.8119    0.0000 H   0  0  0

+    4.8434   -1.3475    0.0000 H   0  0  0

+    4.4234    2.8186    0.0000 H   0  0  0

+   -2.1540    3.3562    0.0000 H   0  0  0

+   -4.0572   -1.1607    0.0000 H   0  0  0

+   -3.1671   -2.7872    0.0000 H   0  0  0

+   -2.5596   -4.1357    0.0000 H   0  0  0

+   -1.2111   -3.5282    0.0000 H   0  0  0

+    5.8225    0.8428    0.0000 H   0  0  0

+   -4.5204    3.0005    0.0000 H   0  0  0

+   -5.4564    0.7788    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  5  2  0

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+  3  7  2  0

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+ 16 20  2  0

+  7 12  1  0

+  9 10  2  0

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+ 17 31  1  0

+ 17 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+14918-69-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -1.1578    0.7047   -0.0024 C   0  0  0

+   -1.1579   -0.7047   -0.0018 C   0  0  0

+    0.1261    1.4278   -0.0019 C   0  0  0

+   -2.3694    1.3967    0.0023 C   0  0  0

+    0.1261   -1.4278   -0.0006 C   0  0  0

+   -2.3694   -1.3967   -0.0018 C   0  0  0

+    1.3913    0.6720   -0.0007 C   0  0  0

+    0.1417    2.6437   -0.0029 O   0  0  0

+   -3.5737    0.6873    0.0076 C   0  0  0

+   -2.3785    2.7520    0.0013 O   0  0  0

+    1.3913   -0.6720   -0.0001 C   0  0  0

+    0.1417   -2.6437    0.0003 O   0  0  0

+   -3.5737   -0.6873   -0.0024 C   0  0  0

+   -2.3786   -2.7520   -0.0016 O   0  0  0

+    2.9012    1.5287    0.0000 Cl  0  0  0

+    2.9012   -1.5287    0.0019 Cl  0  0  0

+   -4.4838    1.2075    0.0000 H   0  0  0

+   -2.3855    3.8003    0.0000 H   0  0  0

+   -4.4838   -1.2075    0.0000 H   0  0  0

+   -2.3857   -3.8003    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

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+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  2  0

+  6 14  1  0

+  7 15  1  0

+ 11 16  1  0

+  7 11  2  0

+  9 13  1  0

+  9 17  1  0

+ 10 18  1  0

+ 13 19  1  0

+ 14 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+620-02-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    0.5904   -0.1540   -0.0019 C   0  0  0

+   -0.5492   -0.8782   -0.0011 O   0  0  0

+    0.2407    1.1817   -0.0008 C   0  0  0

+    1.9057   -0.6707    0.0016 C   0  0  0

+   -1.6019   -0.0517    0.0004 C   0  0  0

+   -1.1598    1.2269    0.0007 C   0  0  0

+    2.8554    0.0862    0.0004 O   0  0  0

+   -3.0476   -0.4771    0.0010 C   0  0  0

+    0.8801    1.9830    0.0000 H   0  0  0

+    2.0582   -1.6844    0.0000 H   0  0  0

+   -1.7410    2.0713    0.0000 H   0  0  0

+   -3.3370    0.5063    0.0000 H   0  0  0

+   -4.0310   -0.7665    0.0000 H   0  0  0

+   -2.7582   -1.4605    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  6  2  0

+  3  9  1  0

+  4 10  1  0

+  6 11  1  0

+  8 12  1  0

+  8 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+286-62-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+    1.1737    0.7994   -0.4444 C   0  0  0

+    1.2571   -0.7469   -0.5398 C   0  0  0

+    2.2775    0.0459    0.0662 O   0  0  0

+    0.2351    1.1466    0.7216 C   0  0  0

+    0.3246   -1.3145    0.5178 C   0  0  0

+   -1.0898    1.6759    0.1749 C   0  0  0

+   -1.0338   -1.6413   -0.0291 C   0  0  0

+   -1.7981    0.6265   -0.6782 C   0  0  0

+   -2.1030   -0.6069    0.1889 C   0  0  0

+    1.6260    1.6753    0.0000 H   0  0  0

+    1.8167   -1.5584    0.0000 H   0  0  0

+   -0.5340    0.5301    0.0000 H   0  0  0

+    0.3928    0.1736    0.0000 H   0  0  0

+    0.1443   -2.2836    0.0000 H   0  0  0

+    1.1359   -1.8743    0.0000 H   0  0  0

+   -0.6599    2.5630    0.0000 H   0  0  0

+   -1.9440    2.1678    0.0000 H   0  0  0

+   -1.8399   -2.2087    0.0000 H   0  0  0

+   -0.6276   -2.5395    0.0000 H   0  0  0

+   -2.3305    1.4561    0.0000 H   0  0  0

+   -2.7706    0.4654    0.0000 H   0  0  0

+   -3.0039   -0.2069    0.0000 H   0  0  0

+   -2.6542   -1.4242    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  4  1  0

+  7  5  1  0

+  8  6  1  0

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+  2  3  1  0

+  8  9  1  0

+  1 10  1  0

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+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+  9 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110-91-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.7409   -1.1783    0.2627 C   0  0  0

+   -0.6878   -1.1487   -0.2817 C   0  0  0

+    1.4743   -0.0001   -0.2185 N   0  0  0

+   -1.3708    0.0001    0.2196 O   0  0  0

+    0.7411    1.1782    0.2628 C   0  0  0

+   -0.6877    1.1488   -0.2816 C   0  0  0

+    0.5347   -2.1985    0.0000 H   0  0  0

+    1.7082   -1.5625    0.0000 H   0  0  0

+   -1.6653   -1.5063    0.0000 H   0  0  0

+   -0.5169   -2.1754    0.0000 H   0  0  0

+    2.5152   -0.0002    0.0000 H   0  0  0

+    1.7085    1.5623    0.0000 H   0  0  0

+    0.5351    2.1985    0.0000 H   0  0  0

+   -0.5166    2.1755    0.0000 H   0  0  0

+   -1.6652    1.5065    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  6  1  0

+  1  7  1  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+53499-68-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 40                          1 V2000

+   -3.4433   -0.2107   -0.3443 C   0  0  0

+   -4.8335   -0.1082   -0.4265 N   0  0  0

+   -2.8463   -1.4607   -0.2191 C   0  0  0

+   -2.6590    0.9373   -0.3937 C   0  0  0

+   -5.5495    0.2343    0.6627 C   0  0  0

+   -5.5136   -0.3731   -1.6968 C   0  0  0

+   -1.4756   -1.5661   -0.1382 C   0  0  0

+   -1.2880    0.8405   -0.3134 C   0  0  0

+   -5.5615   -0.6668    1.8706 C   0  0  0

+   -6.1842    1.2678    0.6708 O   0  0  0

+   -0.6838   -0.4143   -0.1821 C   0  0  0

+    0.6756   -0.5145   -0.1021 N   0  0  0

+    1.4043    0.5491   -0.1428 N   0  0  0

+    2.7631    0.4489   -0.0629 C   0  0  0

+    3.5549    1.6011   -0.1068 C   0  0  0

+    3.3672   -0.8062    0.0689 C   0  0  0

+    4.9253    1.4959   -0.0260 C   0  0  0

+    4.7378   -0.9031    0.1491 C   0  0  0

+    5.5227    0.2454    0.0993 C   0  0  0

+    6.9095    0.1431    0.1803 N   0  0  0

+    7.5404   -1.1725    0.3122 C   0  0  0

+   -3.4315   -2.3143    0.0000 H   0  0  0

+   -3.1096    1.8690    0.0000 H   0  0  0

+   -5.8892    0.5913    0.0000 H   0  0  0

+   -6.4780   -0.7487    0.0000 H   0  0  0

+   -5.1380   -1.3375    0.0000 H   0  0  0

+   -1.0292   -2.4999    0.0000 H   0  0  0

+   -0.7068    1.6969    0.0000 H   0  0  0

+   -6.5964   -0.6530    0.0000 H   0  0  0

+   -5.5753   -1.7017    0.0000 H   0  0  0

+   -4.5266   -0.6806    0.0000 H   0  0  0

+    3.1084    2.5348    0.0000 H   0  0  0

+    2.7859   -1.6625    0.0000 H   0  0  0

+    5.5104    2.3496    0.0000 H   0  0  0

+    5.1883   -1.8349    0.0000 H   0  0  0

+    7.4927    0.9981    0.0000 H   0  0  0

+    6.6072   -1.6200    0.0000 H   0  0  0

+    7.9879   -2.1057    0.0000 H   0  0  0

+    8.4736   -0.7250    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+ 11 12  1  0

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+ 20 21  1  0

+  8 11  1  0

+ 18 19  1  0

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+ 15 32  1  0

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+ 17 34  1  0

+ 18 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 21 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+491-35-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.3465    0.8854   -0.0026 C   0  0  0

+    0.0022   -0.4882   -0.0015 C   0  0  0

+    0.6134    1.8153   -0.0014 N   0  0  0

+   -1.7057    1.2454    0.0010 C   0  0  0

+    1.3631   -0.8465    0.0004 C   0  0  0

+   -1.0104   -1.4612   -0.0017 C   0  0  0

+    1.8822    1.4850    0.0007 C   0  0  0

+   -2.6608    0.2762    0.0054 C   0  0  0

+    2.2931    0.1541    0.0010 C   0  0  0

+    1.7828   -2.2939    0.0021 C   0  0  0

+   -2.3155   -1.0739   -0.0031 C   0  0  0

+   -1.9813    2.2533    0.0000 H   0  0  0

+   -0.7636   -2.4765    0.0000 H   0  0  0

+    2.6043    2.2402    0.0000 H   0  0  0

+   -3.6696    0.5487    0.0000 H   0  0  0

+    3.3117   -0.0787    0.0000 H   0  0  0

+    0.7792   -2.5849    0.0000 H   0  0  0

+    2.0738   -3.2975    0.0000 H   0  0  0

+    2.7864   -2.0029    0.0000 H   0  0  0

+   -3.0683   -1.7986    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

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+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-87-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    1.1742    0.1824   -0.0035 C   0  0  0

+    0.1168   -0.7085   -0.0029 C   0  0  0

+    0.9351    1.5445   -0.0019 C   0  0  0

+    2.5653   -0.3230    0.0002 N   0  3  0

+   -1.1834   -0.2398   -0.0006 C   0  0  0

+   -0.3616    2.0200    0.0003 C   0  0  0

+    3.4979    0.4605   -0.0003 O   0  0  0

+    2.7776   -1.5223    0.0039 O   0  5  0

+   -1.4267    1.1287    0.0010 C   0  0  0

+   -2.5108   -1.3586   -0.0004 Cl  0  0  0

+   -2.7399    1.6066    0.0032 N   0  0  0

+    0.2995   -1.7295    0.0000 H   0  0  0

+    1.7307    2.2099    0.0000 H   0  0  0

+   -0.5398    3.0418    0.0000 H   0  0  0

+   -2.9201    2.6280    0.0000 H   0  0  0

+   -3.5344    0.9399    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  9 11  1  0

+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+ 11 15  1  0

+ 11 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89-40-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.6657    0.5292   -0.0030 C   0  0  0

+   -1.0897   -0.8150   -0.0013 C   0  0  0

+    0.6881    0.8247   -0.0023 C   0  0  0

+   -1.8999    1.3426    0.0005 C   0  0  0

+   -2.5672   -0.7730   -0.0018 C   0  0  0

+   -0.1504   -1.8338    0.0004 C   0  0  0

+    1.6162   -0.2048    0.0001 C   0  0  0

+   -2.9595    0.5138    0.0041 N   0  0  0

+   -1.9491    2.5561    0.0009 O   0  0  0

+   -3.3038   -1.7386   -0.0007 O   0  0  0

+    1.2004   -1.5231    0.0004 C   0  0  0

+    3.0626    0.1096    0.0004 N   0  3  0

+    3.8818   -0.7918    0.0025 O   0  0  0

+    3.4337    1.2697   -0.0015 O   0  5  0

+    1.0062    1.8141    0.0000 H   0  0  0

+   -0.4575   -2.8267    0.0000 H   0  0  0

+   -3.9506    0.8264    0.0000 H   0  0  0

+    1.9055   -2.2866    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+  5  8  1  0

+  7 11  1  0

+  3 15  1  0

+  6 16  1  0

+  8 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+59-49-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 16                          1 V2000

+   -0.2491    0.7170   -0.0027 C   0  0  0

+   -0.2294   -0.6775   -0.0003 C   0  0  0

+    1.0816    1.1343   -0.0022 N   0  0  0

+   -1.4588    1.3937    0.0001 C   0  0  0

+    1.0705   -1.0618    0.0015 O   0  0  0

+   -1.4234   -1.3818   -0.0005 C   0  0  0

+    1.8528    0.0290    0.0004 C   0  0  0

+   -2.6434    0.6834    0.0053 C   0  0  0

+   -2.6249   -0.7006   -0.0032 C   0  0  0

+    3.0688    0.0211    0.0011 O   0  0  0

+    1.4162    2.1147    0.0000 H   0  0  0

+   -1.4744    2.4295    0.0000 H   0  0  0

+   -1.4145   -2.4177    0.0000 H   0  0  0

+   -3.5482    1.1879    0.0000 H   0  0  0

+   -3.5165   -1.2280    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  6  9  2  0

+  7 10  2  0

+  5  7  1  0

+  8  9  1  0

+  3 11  1  0

+  4 12  1  0

+  6 13  1  0

+  8 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+85-84-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+    1.7214    0.3753    0.1359 C   0  0  0

+    0.8909   -0.8287    0.1192 C   0  0  0

+    3.1183    0.2464   -0.0555 C   0  0  0

+    1.1635    1.6438    0.3305 C   0  0  0

+   -0.4523   -0.7480    0.2985 N   0  0  0

+    1.5126   -2.0662   -0.0862 C   0  0  0

+    3.6775   -1.0289   -0.2573 C   0  0  0

+    3.9214    1.3991   -0.0405 C   0  0  0

+    1.9722    2.7420    0.3390 C   0  0  0

+   -1.1447    0.0979   -0.3865 N   0  0  0

+    2.8950   -2.1389   -0.2700 C   0  0  0

+    0.7511   -3.2269   -0.1068 N   0  0  0

+    3.3469    2.6183    0.1571 C   0  0  0

+   -2.4970    0.1791   -0.2061 C   0  0  0

+   -3.2504    1.0942   -0.9463 C   0  0  0

+   -3.1341   -0.6568    0.7156 C   0  0  0

+   -4.6148    1.1702   -0.7591 C   0  0  0

+   -4.4988   -0.5694    0.8918 C   0  0  0

+   -5.2377    0.3431    0.1589 C   0  0  0

+    0.1448    1.7565    0.0000 H   0  0  0

+    4.6972   -1.1316    0.0000 H   0  0  0

+    4.9427    1.3130    0.0000 H   0  0  0

+    1.5513    3.6765    0.0000 H   0  0  0

+    3.3427   -3.0608    0.0000 H   0  0  0

+   -0.2721   -3.1685    0.0000 H   0  0  0

+    1.2121   -4.1422    0.0000 H   0  0  0

+    3.9341    3.4583    0.0000 H   0  0  0

+   -2.7873    2.0085    0.0000 H   0  0  0

+   -2.7089   -1.5893    0.0000 H   0  0  0

+   -5.0465    2.0997    0.0000 H   0  0  0

+   -4.9694   -1.4799    0.0000 H   0  0  0

+   -6.2624    0.3251    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  8 13  2  0

+ 10 14  1  0

+ 14 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 16 18  2  0

+ 17 19  2  0

+  7 11  1  0

+  9 13  1  0

+ 18 19  1  0

+  4 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+75-87-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  6                          1 V2000

+   -0.0515    0.0000    0.1311 C   0  0  0

+    0.7651    0.0000    1.3977 C   0  0  0

+    1.0515    0.0000   -1.2951 Cl  0  0  0

+   -1.0915   -1.4722    0.0866 Cl  0  0  0

+   -1.0915    1.4721    0.0866 Cl  0  0  0

+    1.9713    0.0000    1.3384 O   0  0  0

+    0.7651    0.9047    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+94-75-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.2215    0.0151    0.0034 C   0  0  0

+    0.7147   -1.0097    0.0015 C   0  0  0

+    0.1998    1.3366    0.0034 C   0  0  0

+   -1.5494   -0.2760   -0.0003 O   0  0  0

+    2.0646   -0.7111   -0.0004 C   0  0  0

+    0.1910   -2.6648    0.0009 Cl  0  0  0

+    1.5497    1.6306    0.0015 C   0  0  0

+   -2.2458    0.9718    0.0029 C   0  0  0

+    2.4819    0.6080   -0.0004 C   0  0  0

+   -3.7312    0.7180   -0.0011 C   0  0  0

+    4.1774    0.9807   -0.0022 Cl  0  0  0

+   -4.5886    1.7509    0.0010 O   0  0  0

+   -4.1505   -0.4151   -0.0062 O   0  0  0

+   -0.4987    2.1042    0.0000 H   0  0  0

+    2.7652   -1.4767    0.0000 H   0  0  0

+    1.8649    2.6194    0.0000 H   0  0  0

+   -1.2882    1.3719    0.0000 H   0  0  0

+   -2.5351    1.9685    0.0000 H   0  0  0

+   -5.2515    2.5494    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  8 10  1  0

+  9 11  1  0

+ 10 12  1  0

+ 10 13  2  0

+  7  9  1  0

+  3 14  1  0

+  5 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+ 12 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+103-70-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.1204   -0.0094   -0.4985 C   0  0  0

+    0.5400   -1.2067   -0.2544 C   0  0  0

+    0.5337    1.1967   -0.2857 C   0  0  0

+   -1.4401   -0.0188   -0.9634 N   0  0  0

+    1.8443   -1.1941    0.1990 C   0  0  0

+    1.8384    1.2025    0.1679 C   0  0  0

+   -2.4636   -0.0124   -0.0865 C   0  0  0

+    2.4930    0.0090    0.4099 C   0  0  0

+   -2.2409    0.0272    1.1051 O   0  0  0

+    0.0409   -2.0614    0.0000 H   0  0  0

+    0.0255    2.0461    0.0000 H   0  0  0

+   -1.4397   -1.0086    0.0000 H   0  0  0

+    2.3557   -2.0415    0.0000 H   0  0  0

+    2.3408    2.0553    0.0000 H   0  0  0

+   -3.4498   -0.0963    0.0000 H   0  0  0

+    3.4828    0.0125    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  2  0

+  6  8  2  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+640-15-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+    2.0192   -0.0108    0.0030 P   0  0  0

+    0.3154   -0.8716   -0.9194 S   0  0  0

+    2.2206   -0.6545    1.4650 O   0  0  0

+    3.3219   -0.3037   -0.8965 O   0  0  0

+    1.7757    1.8298    0.1628 S   0  0  0

+   -1.0008   -0.0120   -0.0143 C   0  0  0

+    2.1641   -2.0731    1.3030 C   0  0  0

+    4.3934    0.4539   -0.3307 C   0  0  0

+   -2.3634   -0.4856   -0.5240 C   0  0  0

+   -3.6797    0.3740    0.3810 S   0  0  0

+   -5.1375   -0.3626   -0.4082 C   0  0  0

+   -6.4058    0.2277    0.2114 C   0  0  0

+   -0.2263    0.7435    0.0000 H   0  0  0

+   -1.5698    0.9082    0.0000 H   0  0  0

+    1.0830   -2.0300    0.0000 H   0  0  0

+    2.1210   -3.1542    0.0000 H   0  0  0

+    3.2452   -2.1162    0.0000 H   0  0  0

+    5.0180   -0.4295    0.0000 H   0  0  0

+    5.2768    1.0785    0.0000 H   0  0  0

+    3.7688    1.3373    0.0000 H   0  0  0

+   -3.1378   -1.2411    0.0000 H   0  0  0

+   -1.7944   -1.4058    0.0000 H   0  0  0

+   -5.7992   -1.2186    0.0000 H   0  0  0

+   -4.4486   -1.1968    0.0000 H   0  0  0

+   -5.9493    1.2086    0.0000 H   0  0  0

+   -7.3867    0.6842    0.0000 H   0  0  0

+   -6.8623   -0.7532    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+30560-19-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+   -0.2398   -0.0229    0.2263 P   0  0  0

+    1.0475   -0.5444   -0.6458 N   0  0  0

+   -0.1731    1.5787    0.3762 O   0  0  0

+   -2.0326   -0.5657   -0.7665 S   0  0  0

+   -0.2112   -0.6456    1.5686 O   0  0  0

+    2.2995   -0.3105   -0.2050 C   0  0  0

+   -0.5388    2.1278   -0.8914 C   0  0  0

+   -3.2048   -0.4471    0.6128 C   0  0  0

+    3.4823   -0.7897   -1.0063 C   0  0  0

+    2.4741    0.2857    0.8367 O   0  0  0

+    0.9520   -1.4949    0.0000 H   0  0  0

+    0.2563    2.6573    0.0000 H   0  0  0

+   -1.0683    2.9229    0.0000 H   0  0  0

+   -1.3339    1.5983    0.0000 H   0  0  0

+   -3.1086    0.5033    0.0000 H   0  0  0

+   -4.1552   -0.3509    0.0000 H   0  0  0

+   -3.3010   -1.3975    0.0000 H   0  0  0

+    3.1236   -1.6750    0.0000 H   0  0  0

+    4.3676   -1.1484    0.0000 H   0  0  0

+    3.8410    0.0956    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  1  0

+  6 10  2  0

+  2 11  1  0

+  7 12  1  0

+  7 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78-63-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 53                          1 V2000

+    1.4891   -1.2202   -0.4111 C   0  0  0

+    0.0286   -0.7645   -0.4111 C   0  0  0

+    2.3300   -0.1244   -0.0447 O   0  0  0

+    1.6681   -2.3590    0.5949 C   0  0  0

+    1.8705   -1.7104   -1.8094 C   0  0  0

+   -0.0286    0.7645   -0.4111 C   0  0  0

+    3.7112   -0.6244   -0.0630 O   0  0  0

+   -1.4891    1.2202   -0.4111 C   0  0  0

+    4.5406    0.4357    0.4167 C   0  0  0

+   -2.3300    0.1244   -0.0447 O   0  0  0

+   -1.6681    2.3590    0.5948 C   0  0  0

+   -1.8704    1.7102   -1.8094 C   0  0  0

+    6.0006   -0.0219    0.4229 C   0  0  0

+    4.3918    1.6534   -0.4977 C   0  0  0

+    4.1177    0.8108    1.8384 C   0  0  0

+   -3.7112    0.6244   -0.0631 O   0  0  0

+   -4.5407   -0.4357    0.4167 C   0  0  0

+   -4.1177   -0.8107    1.8384 C   0  0  0

+   -6.0006    0.0220    0.4228 C   0  0  0

+   -4.3918   -1.6534   -0.4976 C   0  0  0

+   -0.9780   -0.6880    0.0000 H   0  0  0

+   -0.1612   -1.7560    0.0000 H   0  0  0

+    0.6708   -2.5158    0.0000 H   0  0  0

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+    2.4904   -2.5072    0.0000 H   0  0  0

+    2.6673   -1.0905    0.0000 H   0  0  0

+    0.9780    0.6880    0.0000 H   0  0  0

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+   -1.8249    3.3563    0.0000 H   0  0  0

+   -2.6654    2.2022    0.0000 H   0  0  0

+   -1.0737    2.3302    0.0000 H   0  0  0

+   -2.4904    2.5069    0.0000 H   0  0  0

+   -2.6671    1.0902    0.0000 H   0  0  0

+    5.6987   -0.9852    0.0000 H   0  0  0

+    6.9639   -0.3238    0.0000 H   0  0  0

+    6.3025    0.9414    0.0000 H   0  0  0

+    5.3939    1.7759    0.0000 H   0  0  0

+    4.2693    2.6555    0.0000 H   0  0  0

+    3.3897    1.5309    0.0000 H   0  0  0

+    4.7876    1.5661    0.0000 H   0  0  0

+    3.3624    1.4807    0.0000 H   0  0  0

+    3.4478    0.0555    0.0000 H   0  0  0

+   -4.7874   -1.5661    0.0000 H   0  0  0

+   -3.3623   -1.4804    0.0000 H   0  0  0

+   -3.4480   -0.0553    0.0000 H   0  0  0

+   -5.6986    0.9853    0.0000 H   0  0  0

+   -6.9639    0.3240    0.0000 H   0  0  0

+   -6.3026   -0.9413    0.0000 H   0  0  0

+   -5.3939   -1.7759    0.0000 H   0  0  0

+   -4.2693   -2.6555    0.0000 H   0  0  0

+   -3.3897   -1.5309    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  6  8  1  0

+  7  9  1  0

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+ 10 16  1  0

+ 16 17  1  0

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+ 17 20  1  0

+  2 21  1  0

+  2 22  1  0

+  4 23  1  0

+  4 24  1  0

+  4 25  1  0

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+  5 27  1  0

+  5 28  1  0

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+ 11 31  1  0

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+ 11 33  1  0

+ 12 34  1  0

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+ 18 46  1  0

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+ 19 49  1  0

+ 19 50  1  0

+ 19 51  1  0

+ 20 52  1  0

+ 20 53  1  0

+ 20 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+24279-91-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 44                          1 V2000

+    0.0088    1.3999   -0.0233 C   0  0  0

+    0.0726    0.2152   -0.6788 C   0  0  0

+    1.0692    2.2723   -0.0761 N   0  0  0

+   -1.2119    1.7584    0.7485 C   0  0  0

+   -1.0215   -0.6846   -0.6246 C   0  0  0

+    1.3067   -0.1457   -1.4647 C   0  0  0

+    1.7529    3.3674   -0.7687 C   0  0  0

+    2.3106    2.7678    0.5237 C   0  0  0

+   -2.3080    0.8610    0.7982 C   0  0  0

+   -1.2689    2.8207    1.3366 O   0  0  0

+   -2.2401   -0.3283    0.1514 C   0  0  0

+   -0.9640   -1.7473   -1.2118 O   0  0  0

+    2.0867   -1.2307   -0.7195 C   0  0  0

+    0.9256   -0.6327   -2.7529 O   0  0  0

+   -3.5441    1.2239    1.5802 C   0  0  0

+   -3.3009   -1.2003    0.2035 N   0  0  0

+    2.3709   -0.7810    0.6315 O   0  0  0

+    1.0173    0.4713   -3.6556 C   0  0  0

+   -3.9675   -2.3181    0.8762 C   0  0  0

+   -4.5662   -1.6643   -0.3708 C   0  0  0

+    3.0524   -1.5773    1.4766 C   0  0  0

+    3.3163   -1.1599    2.7307 N   0  0  0

+    3.4297   -2.6722    1.1087 O   0  0  0

+    1.8569    0.6315    0.0000 H   0  0  0

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+    1.3908   -1.8806    0.0000 H   0  0  0

+    2.8201   -1.8380    0.0000 H   0  0  0

+   -3.2759    2.1376    0.0000 H   0  0  0

+   -4.4578    1.4921    0.0000 H   0  0  0

+   -3.8123    0.3102    0.0000 H   0  0  0

+    1.9662    0.3925    0.0000 H   0  0  0

+    1.0961    1.4202    0.0000 H   0  0  0

+    0.0684    0.5501    0.0000 H   0  0  0

+   -4.6040   -3.0263    0.0000 H   0  0  0

+   -3.2009   -2.8829    0.0000 H   0  0  0

+   -5.0072   -0.8203    0.0000 H   0  0  0

+   -5.3459   -2.2109    0.0000 H   0  0  0

+    4.2677   -1.1982    0.0000 H   0  0  0

+    2.8737   -0.3168    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  9 15  1  0

+ 11 16  1  0

+ 13 17  1  0

+ 14 18  1  0

+ 16 19  1  0

+ 16 20  1  0

+ 17 21  1  0

+ 21 22  1  0

+ 21 23  2  0

+  7  8  1  0

+  9 11  2  0

+ 19 20  1  0

+  6 24  1  0

+  7 25  1  0

+  7 26  1  0

+  8 27  1  0

+  8 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 15 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+ 19 37  1  0

+ 19 38  1  0

+ 20 39  1  0

+ 20 40  1  0

+ 22 41  1  0

+ 22 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89-59-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    2.0497   -0.8371   -0.0251 N   0  3  0

+    2.7884   -0.7723   -0.9913 O   0  5  0

+    2.3405   -1.5523    0.9169 O   0  0  0

+    0.8018   -0.0419    0.0070 C   0  0  0

+    0.8628    1.3371    0.0783 C   0  0  0

+   -0.4245   -0.6783   -0.0399 C   0  0  0

+    2.2001    2.0305    0.1232 C   0  0  0

+   -0.3025    2.0806    0.1078 C   0  0  0

+   -1.5907    0.0650   -0.0099 C   0  0  0

+   -1.5290    1.4453    0.0667 C   0  0  0

+   -3.1311   -0.7334   -0.0694 Cl  0  0  0

+   -0.4705   -1.7135    0.0000 H   0  0  0

+    2.6771    1.1106    0.0000 H   0  0  0

+    3.1200    2.5075    0.0000 H   0  0  0

+    1.7231    2.9504    0.0000 H   0  0  0

+   -0.2559    3.1158    0.0000 H   0  0  0

+   -2.4021    2.0034    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  5  1  0

+  9  6  2  0

+ 10  8  2  0

+ 11  9  1  0

+  9 10  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+25917-89-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.6327    0.1439    0.0112 C   0  0  0

+   -0.2181   -1.1768   -0.0956 C   0  0  0

+    0.3026    1.1564    0.0985 C   0  0  0

+   -2.0769    0.4674    0.0255 N   0  3  0

+    1.1370   -1.4799   -0.1143 C   0  0  0

+   -1.1663   -2.2031   -0.1840 N   0  0  0

+    1.6574    0.8534    0.0793 C   0  0  0

+   -2.5331    1.2528   -0.7860 O   0  0  0

+   -2.8092   -0.0519    0.8487 O   0  5  0

+    2.0721   -0.4678   -0.0271 C   0  0  0

+    2.6055    1.8796    0.1682 N   0  0  0

+    3.5426   -0.7967   -0.0469 C   0  0  0

+   -0.0072    2.1491    0.0000 H   0  0  0

+    1.4467   -2.4726    0.0000 H   0  0  0

+   -2.1806   -1.9739    0.0000 H   0  0  0

+   -0.8577   -3.1961    0.0000 H   0  0  0

+    3.6198    1.6504    0.0000 H   0  0  0

+    2.2969    2.8726    0.0000 H   0  0  0

+    3.3156   -1.8115    0.0000 H   0  0  0

+    4.5574   -1.0237    0.0000 H   0  0  0

+    3.7696    0.2181    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  7 11  1  0

+ 10 12  1  0

+  7 10  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+77-83-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    0.9745   -1.4511   -0.5174 C   0  0  0

+   -0.4367   -1.9749   -0.2437 C   0  0  0

+    1.2493    0.0045   -0.2401 C   0  0  0

+    0.6745   -2.2958    0.5954 O   0  0  0

+    1.7466   -2.0609   -1.6891 C   0  0  0

+   -1.2584   -0.8902    0.4038 C   0  0  0

+    2.0925    0.3637    0.7945 C   0  0  0

+    0.6624    0.9804   -1.0241 C   0  0  0

+   -2.0594   -0.1169   -0.3460 O   0  0  0

+   -1.1961   -0.7165    1.5979 O   0  0  0

+    2.3445    1.6991    1.0490 C   0  0  0

+    0.9145    2.3153   -0.7698 C   0  0  0

+   -2.9486    0.8388    0.2899 C   0  0  0

+    1.7534    2.6748    0.2688 C   0  0  0

+   -3.6557    1.6694   -0.7829 C   0  0  0

+   -0.9207   -2.6796    0.0000 H   0  0  0

+    1.2168   -2.7317    0.0000 H   0  0  0

+    2.4174   -2.5907    0.0000 H   0  0  0

+    2.2764   -1.3901    0.0000 H   0  0  0

+    2.7586   -0.1720    0.0000 H   0  0  0

+   -0.1790    0.8296    0.0000 H   0  0  0

+    3.1857    1.8514    0.0000 H   0  0  0

+    0.2478    2.8503    0.0000 H   0  0  0

+   -3.7870    0.6720    0.0000 H   0  0  0

+   -3.2114    0.0254    0.0000 H   0  0  0

+    2.0147    3.4887    0.0000 H   0  0  0

+   -3.0048    2.2235    0.0000 H   0  0  0

+   -4.2098    2.3203    0.0000 H   0  0  0

+   -4.3066    1.1153    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  6  9  1  0

+  6 10  2  0

+  7 11  1  0

+  8 12  2  0

+  9 13  1  0

+ 11 14  2  0

+ 13 15  1  0

+  2  4  1  0

+ 12 14  1  0

+  2 16  1  0

+  5 17  1  0

+  5 18  1  0

+  5 19  1  0

+  7 20  1  0

+  8 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106-65-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    1.9025   -0.0732   -0.0010 C   0  0  0

+    0.5308    0.5509    0.0001 C   0  0  0

+    2.9948    0.7070   -0.0001 O   0  0  0

+    2.0191   -1.2758    0.0024 O   0  0  0

+   -0.5308   -0.5509   -0.0012 C   0  0  0

+    4.3164    0.1057   -0.0012 C   0  0  0

+   -1.9025    0.0732   -0.0002 C   0  0  0

+   -2.9948   -0.7070   -0.0010 O   0  0  0

+   -2.0191    1.2758    0.0015 O   0  0  0

+   -4.3164   -0.1057    0.0000 C   0  0  0

+    1.0909    1.4848    0.0000 H   0  0  0

+   -0.3338    1.2130    0.0000 H   0  0  0

+   -1.0909   -1.4848    0.0000 H   0  0  0

+    0.3338   -1.2130    0.0000 H   0  0  0

+    3.8654   -0.8855    0.0000 H   0  0  0

+    5.3076   -0.3453    0.0000 H   0  0  0

+    4.7674    1.0969    0.0000 H   0  0  0

+   -3.8654    0.8855    0.0000 H   0  0  0

+   -5.3076    0.3453    0.0000 H   0  0  0

+   -4.7674   -1.0969    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  7  8  1  0

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+  2 11  1  0

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+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  6 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7597-18-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -1.1900    0.5948   -0.0027 C   0  0  0

+   -1.6021   -0.7517   -0.0014 C   0  0  0

+    0.1703    0.8941   -0.0019 C   0  0  0

+   -2.3295    1.3561    0.0009 N   0  0  0

+   -0.6416   -1.7695   -0.0002 C   0  0  0

+   -3.0612   -0.7340   -0.0022 C   0  0  0

+    1.0888   -0.1168    0.0001 C   0  0  0

+   -3.4440    0.5109    0.0043 N   0  0  0

+    0.6842   -1.4463   -0.0002 C   0  0  0

+    2.5329    0.2077    0.0005 N   0  3  0

+    3.3583   -0.6879    0.0023 O   0  0  0

+    2.8958    1.3704   -0.0010 O   0  5  0

+    0.4866    1.8872    0.0000 H   0  0  0

+   -2.3607    2.3979    0.0000 H   0  0  0

+   -0.9373   -2.7690    0.0000 H   0  0  0

+   -3.6856   -1.5686    0.0000 H   0  0  0

+    1.4002   -2.2038    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  7 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+  6  8  2  0

+  7  9  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+90-34-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 41                          1 V2000

+   -0.1086   -0.1582    0.0592 C   0  0  0

+   -1.3534   -0.8036    0.2347 C   0  0  0

+   -0.0685    1.2024   -0.1431 C   0  0  0

+    1.0738   -0.8956    0.0967 N   0  0  0

+   -2.5421   -0.0347    0.1989 C   0  0  0

+   -1.4204   -2.1229    0.4323 N   0  0  0

+   -1.2447    1.9551   -0.1774 C   0  0  0

+    1.9175   -0.9882   -1.0974 C   0  0  0

+   -2.4704    1.3517   -0.0097 C   0  0  0

+   -3.7797   -0.6836    0.3744 C   0  0  0

+   -2.5702   -2.7309    0.5956 C   0  0  0

+   -1.1781    3.2974   -0.3783 O   0  0  0

+    3.3847   -1.0981   -0.6779 C   0  0  0

+    1.5239   -2.2266   -1.9051 C   0  0  0

+   -3.7768   -2.0347    0.5725 C   0  0  0

+   -2.5215    3.7844   -0.3628 C   0  0  0

+    3.7783    0.1403    0.1299 C   0  0  0

+    5.2455    0.0305    0.5494 C   0  0  0

+    5.6234    1.2195    1.3250 N   0  0  0

+    0.8448    1.6849    0.0000 H   0  0  0

+    0.7357   -1.8716    0.0000 H   0  0  0

+    2.0124    0.0403    0.0000 H   0  0  0

+   -3.3330    1.9199    0.0000 H   0  0  0

+   -4.6641   -0.1500    0.0000 H   0  0  0

+   -2.5893   -3.7636    0.0000 H   0  0  0

+    3.2279   -2.1190    0.0000 H   0  0  0

+    4.3904   -1.3337    0.0000 H   0  0  0

+    0.5395   -1.9137    0.0000 H   0  0  0

+    1.2110   -3.2110    0.0000 H   0  0  0

+    2.5083   -2.5395    0.0000 H   0  0  0

+   -4.6707   -2.5522    0.0000 H   0  0  0

+   -2.1695    4.7555    0.0000 H   0  0  0

+   -3.4926    4.1364    0.0000 H   0  0  0

+   -2.8735    2.8133    0.0000 H   0  0  0

+    3.9351    1.1612    0.0000 H   0  0  0

+    2.7726    0.3758    0.0000 H   0  0  0

+    5.0887   -0.9904    0.0000 H   0  0  0

+    6.2512   -0.2050    0.0000 H   0  0  0

+    6.6323    1.4407    0.0000 H   0  0  0

+    4.9273    1.9826    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  5  9  1  0

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+  7  9  2  0

+ 11 15  1  0

+  3 20  1  0

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+  8 22  1  0

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+ 16 32  1  0

+ 16 33  1  0

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+ 17 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+156-43-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.5321   -0.3824    0.0027 C   0  0  0

+    0.3885   -1.4195    0.0014 C   0  0  0

+   -0.0949    0.9341    0.0025 C   0  0  0

+   -1.8642   -0.6561   -0.0014 O   0  0  0

+    1.7417   -1.1424   -0.0002 C   0  0  0

+    1.2576    1.2130    0.0009 C   0  0  0

+   -2.5442    0.6008    0.0013 C   0  0  0

+    2.1802    0.1749   -0.0005 C   0  0  0

+   -4.0556    0.3630   -0.0031 C   0  0  0

+    3.5509    0.4566   -0.0026 N   0  0  0

+    0.0597   -2.4070    0.0000 H   0  0  0

+   -0.7865    1.7119    0.0000 H   0  0  0

+    2.4325   -1.9210    0.0000 H   0  0  0

+    1.5854    2.2009    0.0000 H   0  0  0

+   -1.5786    0.9894    0.0000 H   0  0  0

+   -2.8212    1.6041    0.0000 H   0  0  0

+   -4.2174    1.3912    0.0000 H   0  0  0

+   -5.0838    0.2012    0.0000 H   0  0  0

+   -3.8938   -0.6652    0.0000 H   0  0  0

+    4.2421   -0.3216    0.0000 H   0  0  0

+    3.8792    1.4443    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  7  9  1  0

+  8 10  1  0

+  6  8  1  0

+  2 11  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104010-37-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 54                          1 V2000

+   -0.0258    2.6337    0.1886 N   0  0  0

+   -1.0862    2.7013    1.2087 C   0  0  1

+    1.2654    2.0905    0.2792 C   0  0  0

+   -0.8904    3.0626   -0.7310 C   0  0  0

+   -2.1242    2.8429    0.1141 C   0  0  1

+   -1.1026    1.1031    2.0615 S   0  0  0

+    1.5562    1.2953    1.3148 C   0  0  0

+    2.2421    2.3787   -0.7081 C   0  0  0

+   -0.7391    3.4838   -1.8583 O   0  0  0

+   -2.6963    1.5287   -0.1893 N   0  0  0

+    0.6581    0.9542    2.4539 C   0  0  0

+    2.9324    0.6813    1.3308 C   0  0  0

+    2.3641    1.5863   -1.7808 O   0  0  0

+    3.0425    3.4435   -0.5675 O   0  0  0

+   -3.9675    1.4318   -0.6265 C   0  0  0

+    2.8745   -0.9498    0.5483 S   0  0  0

+   -4.5461    0.1025   -0.9334 C   0  0  0

+   -4.6391    2.4343   -0.7689 O   0  0  0

+    4.3416   -1.9169    0.4179 C   0  0  0

+   -5.3507   -0.6066    0.0846 C   0  0  0

+   -4.3459   -0.4414   -2.1002 N   0  0  0

+    4.2947   -3.2386   -0.2162 C   0  0  0

+    5.3942   -1.4880    0.8541 O   0  0  0

+   -5.4893   -0.0869    1.3440 C   0  0  0

+   -5.9543   -1.7563   -0.2135 N   0  0  0

+   -3.4965    0.1913   -3.0400 O   0  0  0

+    5.3515   -4.0869   -0.3816 C   0  0  0

+    3.1986   -3.8315   -0.7328 O   0  0  0

+   -6.5268   -1.3283    2.1048 S   0  0  0

+   -6.6757   -2.4014    0.6835 C   0  0  0

+   -3.4798   -0.6365   -4.2047 C   0  0  0

+    4.8550   -5.2285   -1.0306 C   0  0  0

+    3.5329   -5.0308   -1.2268 C   0  0  0

+   -7.3674   -3.5942    0.5564 N   0  0  0

+   16.8819    1.3989    0.3405 Na  0  3  0

+   -0.9933    3.6304    0.0000 H   0  0  0

+   -2.7028    3.5758    0.0000 H   0  0  0

+   -2.1552    0.7677    0.0000 H   0  0  0

+    0.2445    0.1170    0.0000 H   0  0  0

+    1.2860    0.2630    0.0000 H   0  0  0

+    3.8537    0.5293    0.0000 H   0  0  0

+    3.2008    1.5756    0.0000 H   0  0  0

+   -5.2876    0.8248    0.0000 H   0  0  0

+    6.2580   -3.8631    0.0000 H   0  0  0

+   -4.4134   -0.6553    0.0000 H   0  0  0

+   -3.4610   -1.5701    0.0000 H   0  0  0

+   -2.5462   -0.6177    0.0000 H   0  0  0

+    5.3076   -6.0452    0.0000 H   0  0  0

+    2.9146   -5.7305    0.0000 H   0  0  0

+   -8.3012   -3.5924    0.0000 H   0  0  0

+   -6.9021   -4.4038    0.0000 H   0  0  0

+    3.6036    4.1899    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+ 25 30  2  0

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+  4  5  1  0

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+ 29 30  1  0

+ 32 33  2  0

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+ 31 45  1  0

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+ 31 47  1  0

+ 32 48  1  0

+ 33 49  1  0

+ 34 50  1  0

+ 34 51  1  0

+ 14 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78448-07-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+    0.2704   -0.9475    0.0021 C   0  0  0

+   -1.1632   -0.6542    0.0015 C   0  0  0

+    1.4754   -0.1252    0.0013 C   0  0  0

+    0.3950   -2.3395   -0.0030 C   0  0  0

+   -1.9481    0.5749    0.0004 C   0  0  0

+   -1.8253   -1.8851    0.0027 C   0  0  0

+    2.7370   -0.7684    0.0024 C   0  0  0

+    1.4094    1.2729   -0.0009 C   0  0  0

+   -0.8737   -2.8847   -0.0067 N   0  0  0

+    1.6691   -2.9248   -0.0032 C   0  0  0

+   -3.3610    0.4803    0.0005 C   0  0  0

+   -1.3401    1.8355   -0.0004 C   0  0  0

+   -3.2271   -1.9219    0.0028 C   0  0  0

+    2.7980   -2.1755    0.0037 C   0  0  0

+    3.9052    0.0098    0.0017 C   0  0  0

+    2.5569    2.0073   -0.0020 C   0  0  0

+   -3.9705   -0.7892    0.0022 C   0  0  0

+   -4.1269    1.6570   -0.0006 C   0  0  0

+   -2.1141    2.9582   -0.0009 C   0  0  0

+    3.8063    1.3829    0.0000 C   0  0  0

+   -3.5032    2.8681   -0.0017 C   0  0  0

+    4.9360    2.1388   -0.0006 O   0  0  0

+    0.4776    1.7546    0.0000 H   0  0  0

+   -1.0842   -3.9123    0.0000 H   0  0  0

+    1.7505   -3.9706    0.0000 H   0  0  0

+   -0.2943    1.9163    0.0000 H   0  0  0

+   -3.7132   -2.8514    0.0000 H   0  0  0

+    3.7329   -2.6513    0.0000 H   0  0  0

+    4.8472   -0.4518    0.0000 H   0  0  0

+    2.5014    3.0548    0.0000 H   0  0  0

+   -5.0171   -0.8590    0.0000 H   0  0  0

+   -5.1745    1.6038    0.0000 H   0  0  0

+   -1.6567    3.9022    0.0000 H   0  0  0

+   -4.0781    3.7455    0.0000 H   0  0  0

+    5.8078    2.7221    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  5  1  0

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+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2435-76-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -0.8816    0.3554    0.0030 C   0  0  0

+   -0.2360   -0.9667    0.0011 C   0  0  0

+   -0.0584    1.4846    0.0028 C   0  0  0

+   -2.1267    0.4651   -0.0004 N   0  3  0

+    1.1143   -1.0138   -0.0007 N   0  0  0

+   -0.8983   -1.9871    0.0008 O   0  0  0

+    1.2498    1.3348    0.0010 N   0  0  0

+   -3.2464    0.5637   -0.0035 N   0  5  0

+    1.8285    0.1251   -0.0007 C   0  0  0

+    3.0434    0.0559   -0.0023 O   0  0  0

+   -0.4588    2.3973    0.0000 H   0  0  0

+    1.5815   -1.8942    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  2  0

+  5  9  1  0

+  9 10  2  0

+  7  9  1  0

+  3 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2385-85-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 26                          1 V2000

+    0.6485    0.4744    0.0000 C   0  0  1

+    1.2941    1.4142    0.0000 C   0  0  2

+   -1.0299    0.4834    0.0000 C   0  0  2

+    0.6636   -1.0569    0.0000 C   0  0  1

+    1.7084    0.4894    0.0000 Cl  0  0  0

+   -0.5375    1.4142    0.0000 C   0  0  2

+    1.2851   -0.2582    0.0000 C   0  0  1

+    1.7174    2.0117    0.0000 Cl  0  0  0

+   -1.0299   -1.0479    0.0000 C   0  0  2

+   -2.0958    1.7625    0.0000 C   0  0  0

+   -2.3450    0.4744    0.0000 Cl  0  0  0

+    1.9096   -1.5643    0.0000 C   0  0  0

+    0.1231   -1.8736    0.0000 Cl  0  0  0

+   -0.5375   -0.2642    0.0000 C   0  0  1

+   -0.0601    2.0687    0.0000 Cl  0  0  0

+    2.2009   -0.0300    0.0000 Cl  0  0  0

+   -1.4172   -1.7445    0.0000 Cl  0  0  0

+   -2.0958    2.4411    0.0000 Cl  0  0  0

+   -2.9695    1.7685    0.0000 Cl  0  0  0

+    2.7893   -1.5583    0.0000 Cl  0  0  0

+    1.9096   -2.3570    0.0000 Cl  0  0  0

+   -1.5133   -0.0150    0.0000 Cl  0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  1

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+  2  7  1  0

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+  3  9  1  0

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+ 14 22  1  6

+  4  9  1  0

+  6 10  1  0

+  7 12  1  0

+  7 14  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2425-79-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -5.4495   -0.2064   -0.4317 C   0  0  0

+   -6.6738   -0.2051    0.4859 C   0  0  0

+   -6.2024    0.9779   -0.1623 O   0  0  0

+   -4.1763   -0.2052    0.4167 C   0  0  0

+   -3.0328   -0.2064   -0.4404 O   0  0  0

+   -1.8818   -0.2052    0.4065 C   0  0  0

+   -0.6162   -0.2064   -0.4531 C   0  0  0

+    0.6162   -0.2052    0.4537 C   0  0  0

+    1.8818   -0.2063   -0.4060 C   0  0  0

+    3.0328   -0.2052    0.4410 O   0  0  0

+    4.1763   -0.2064   -0.4161 C   0  0  0

+    5.4495   -0.2052    0.4323 C   0  0  0

+    6.6738   -0.2064   -0.4854 C   0  0  0

+    6.2024    0.9784    0.1597 O   0  0  0

+   -5.4496   -1.1556    0.0000 H   0  0  0

+   -7.5927    0.0326    0.0000 H   0  0  0

+   -6.7941   -1.1466    0.0000 H   0  0  0

+   -3.7014    0.6166    0.0000 H   0  0  0

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+   -2.3567    0.6167    0.0000 H   0  0  0

+   -1.0911   -1.0283    0.0000 H   0  0  0

+   -0.1413   -1.0283    0.0000 H   0  0  0

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+    1.4070   -1.0282    0.0000 H   0  0  0

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+    4.6511   -1.0283    0.0000 H   0  0  0

+    5.4495   -1.1544    0.0000 H   0  0  0

+    6.7927   -1.1481    0.0000 H   0  0  0

+    7.5930    0.0304    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+156243-44-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+   -0.4414    0.2903   -0.0035 C   0  0  0

+   -0.5436   -1.1246   -0.0016 C   0  0  0

+    0.8280    0.8897   -0.0025 C   0  0  0

+   -1.5546    1.0329   -0.0007 N   0  0  0

+    0.6275   -1.9042    0.0013 C   0  0  0

+   -1.7514   -1.6980   -0.0021 N   0  0  0

+    1.9543    0.0966    0.0004 C   0  0  0

+    0.9577    2.3911   -0.0050 C   0  0  0

+   -2.7295    0.4449    0.0038 C   0  0  0

+    1.8444   -1.3005    0.0022 C   0  0  0

+   -2.8295   -0.9474   -0.0044 C   0  0  0

+    3.2164    0.6898    0.0009 N   0  0  0

+   -3.9824    1.2823    0.0074 C   0  0  0

+    4.4190   -0.1469    0.0040 C   0  0  0

+    0.5612   -2.9490    0.0000 H   0  0  0

+    2.0007    2.3010    0.0000 H   0  0  0

+    1.0478    3.4341    0.0000 H   0  0  0

+   -0.0853    2.4812    0.0000 H   0  0  0

+    2.7118   -1.8868    0.0000 H   0  0  0

+   -3.7743   -1.3985    0.0000 H   0  0  0

+    3.3045    1.7330    0.0000 H   0  0  0

+   -3.4007    2.1527    0.0000 H   0  0  0

+   -4.8528    1.8640    0.0000 H   0  0  0

+   -4.5641    0.4119    0.0000 H   0  0  0

+    3.8211   -1.0063    0.0000 H   0  0  0

+    5.2784   -0.7448    0.0000 H   0  0  0

+    5.0169    0.7125    0.0000 H   0  0  0

+  1  2  2  0

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+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+481-74-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -1.1426    0.8628    0.0742 C   0  0  0

+   -0.9712   -0.5354    0.0792 C   0  0  0

+    0.0377    1.7446    0.2041 C   0  0  0

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+    0.3830   -1.1061    0.2141 C   0  0  0

+   -2.0851   -1.3684   -0.0442 C   0  0  0

+    1.3891    1.1692    0.0309 C   0  0  0

+   -0.1012    2.9266    0.4495 O   0  0  0

+   -3.5132    0.5624   -0.1850 C   0  0  0

+    1.5565   -0.2291    0.0366 C   0  0  0

+    0.5303   -2.2861    0.4684 O   0  0  0

+   -3.3538   -0.8077   -0.1712 C   0  0  0

+   -1.9325   -2.7157   -0.0407 O   0  0  0

+    2.4937    1.9960   -0.1367 C   0  0  0

+   -4.8924    1.1526   -0.3288 C   0  0  0

+    2.8327   -0.7729   -0.1270 C   0  0  0

+    3.7543    1.4427   -0.2979 C   0  0  0

+    3.9257    0.0736   -0.2935 C   0  0  0

+    3.0062   -2.1177   -0.1241 O   0  0  0

+   -2.5475    2.4304    0.0000 H   0  0  0

+   -4.1888   -1.4232    0.0000 H   0  0  0

+   -1.8158   -3.7465    0.0000 H   0  0  0

+    2.3752    3.0266    0.0000 H   0  0  0

+   -4.4843    2.1063    0.0000 H   0  0  0

+   -5.8461    1.5607    0.0000 H   0  0  0

+   -5.3005    0.1989    0.0000 H   0  0  0

+    4.5858    2.0629    0.0000 H   0  0  0

+    4.8837   -0.3243    0.0000 H   0  0  0

+    3.1389   -3.1465    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55792-21-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 62 62                          1 V2000

+    0.0069    0.5697    1.2152 C   0  0  0

+   -1.2480    1.1708    1.1530 C   0  0  0

+    1.0704    1.2517    1.7840 C   0  0  0

+    0.1866   -0.6855    0.7240 O   0  0  0

+   -2.3277    0.4854    0.5792 N   0  0  0

+   -1.4267    2.4491    1.6608 C   0  0  0

+    0.8849    2.5256    2.2881 C   0  0  0

+    1.5609   -1.0175    0.9317 C   0  0  0

+   -3.0346    1.0549   -0.4170 C   0  0  0

+   -0.3607    3.1228    2.2266 C   0  0  0

+    1.8316   -2.4257    0.3982 C   0  0  0

+   -4.1440    0.4522   -0.8852 O   0  0  0

+   -2.6708    2.1123   -0.8927 O   0  0  0

+    3.3030   -2.7811    0.6205 C   0  0  0

+   -4.9056    1.0658   -1.9585 C   0  0  0

+    3.5737   -4.1893    0.0870 C   0  0  0

+   -6.1086    0.1838   -2.2990 C   0  0  0

+    5.0451   -4.5448    0.3093 C   0  0  0

+   -6.9625    0.0410   -1.1122 N   0  0  0

+    5.3158   -5.9530   -0.2242 C   0  0  0

+   -8.0904   -0.8107   -1.5046 C   0  0  0

+   -7.5025    1.3727   -0.8187 C   0  0  0

+    6.7873   -6.3084   -0.0018 C   0  0  0

+   -9.0337   -1.0008   -0.3152 C   0  0  0

+   -8.4134    1.3029    0.4085 C   0  0  0

+   -9.5858    0.3625    0.1128 C   0  0  0

+   16.9387    3.2122   -1.2301 Cl  0  0  0

+    2.0130    0.8217    0.0000 H   0  0  0

+   -2.3860   -0.5490    0.0000 H   0  0  0

+   -2.3666    2.8849    0.0000 H   0  0  0

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+    2.5957   -0.9682    0.0000 H   0  0  0

+    1.6589    0.0139    0.0000 H   0  0  0

+   -0.4210    4.1571    0.0000 H   0  0  0

+    0.7968   -2.4750    0.0000 H   0  0  0

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+    3.4010   -1.7497    0.0000 H   0  0  0

+   -4.1882    1.8133    0.0000 H   0  0  0

+   -5.5882    1.8452    0.0000 H   0  0  0

+    2.5388   -4.2386    0.0000 H   0  0  0

+    3.4757   -5.2207    0.0000 H   0  0  0

+   -6.3167   -0.8311    0.0000 H   0  0  0

+   -5.2365   -0.3754    0.0000 H   0  0  0

+    6.0800   -4.4955    0.0000 H   0  0  0

+    5.1431   -3.5134    0.0000 H   0  0  0

+    4.2810   -6.0023    0.0000 H   0  0  0

+    5.2179   -6.9844    0.0000 H   0  0  0

+   -8.2712   -1.8308    0.0000 H   0  0  0

+   -7.2070   -1.3520    0.0000 H   0  0  0

+   -6.5075    1.6613    0.0000 H   0  0  0

+   -7.6874    2.3921    0.0000 H   0  0  0

+    6.5441   -7.3155    0.0000 H   0  0  0

+    7.7944   -6.5516    0.0000 H   0  0  0

+    7.0305   -5.3013    0.0000 H   0  0  0

+  -10.0162   -1.3295    0.0000 H   0  0  0

+   -8.7665   -2.0018    0.0000 H   0  0  0

+   -8.1598    2.3074    0.0000 H   0  0  0

+   -9.2851    1.8629    0.0000 H   0  0  0

+  -10.1527    1.2297    0.0000 H   0  0  0

+  -10.5039   -0.1176    0.0000 H   0  0  0

+   17.9747    3.2122    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

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+  8 11  1  0

+  9 12  1  0

+  9 13  2  0

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+ 14 16  1  0

+ 15 17  1  0

+ 16 18  1  0

+ 17 19  1  0

+ 18 20  1  0

+ 19 21  1  0

+ 19 22  1  0

+ 20 23  1  0

+ 21 24  1  0

+ 22 25  1  0

+ 24 26  1  0

+  7 10  1  0

+ 25 26  1  0

+  3 28  1  0

+  5 29  1  0

+  6 30  1  0

+  7 31  1  0

+  8 32  1  0

+  8 33  1  0

+ 10 34  1  0

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+ 14 37  1  0

+ 14 38  1  0

+ 15 39  1  0

+ 15 40  1  0

+ 16 41  1  0

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+ 24 57  1  0

+ 25 58  1  0

+ 25 59  1  0

+ 26 60  1  0

+ 26 61  1  0

+ 27 62  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+490-91-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -0.8985    0.0224    0.0032 C   0  0  0

+   -0.2861   -1.3218    0.0014 C   0  0  0

+   -0.1202    1.1133    0.0031 C   0  0  0

+   -2.3985    0.1670   -0.0011 C   0  0  0

+    1.1842   -1.4635   -0.0006 C   0  0  0

+   -0.9914   -2.3104    0.0019 O   0  0  0

+    1.3501    0.9715    0.0012 C   0  0  0

+   -2.8403    0.9362    1.2455 C   0  0  0

+   -2.8336    0.9315   -1.2529 C   0  0  0

+    1.9625   -0.3726   -0.0007 C   0  0  0

+    2.0555    1.9601    0.0006 O   0  0  0

+    3.4626   -0.5172   -0.0026 C   0  0  0

+   -0.5582    2.0747    0.0000 H   0  0  0

+   -2.9710   -0.7208    0.0000 H   0  0  0

+    1.6222   -2.4248    0.0000 H   0  0  0

+   -1.9242    1.4624    0.0000 H   0  0  0

+   -3.3665    1.8523    0.0000 H   0  0  0

+   -3.7564    0.4100    0.0000 H   0  0  0

+   -1.9155    1.4540    0.0000 H   0  0  0

+   -3.3561    1.8496    0.0000 H   0  0  0

+   -3.7517    0.4090    0.0000 H   0  0  0

+    3.3612   -1.5687    0.0000 H   0  0  0

+    4.5141   -0.6186    0.0000 H   0  0  0

+    3.5640    0.5343    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  4  9  1  0

+  5 10  2  0

+  7 11  2  0

+ 10 12  1  0

+  7 10  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16452-01-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.7383    0.2212    0.0018 C   0  0  0

+   -0.6998   -1.1660    0.0005 C   0  0  0

+    0.4429    0.9465    0.0017 C   0  0  0

+   -1.9334    0.8681   -0.0024 O   0  0  0

+    0.5149   -1.8256   -0.0010 C   0  0  0

+   -1.9841   -1.9544    0.0011 C   0  0  0

+    1.6618    0.2827    0.0003 C   0  0  0

+   -1.6453    2.2678    0.0003 C   0  0  0

+    1.6941   -1.1067   -0.0011 C   0  0  0

+    2.8542    1.0099   -0.0003 N   0  0  0

+    0.4158    1.9870    0.0000 H   0  0  0

+    0.5409   -2.8661    0.0000 H   0  0  0

+   -2.5286   -1.0673    0.0000 H   0  0  0

+   -2.8712   -2.4989    0.0000 H   0  0  0

+   -1.4396   -2.8415    0.0000 H   0  0  0

+   -0.6258    2.0580    0.0000 H   0  0  0

+   -1.4355    3.2873    0.0000 H   0  0  0

+   -2.6648    2.4776    0.0000 H   0  0  0

+    2.6075   -1.6058    0.0000 H   0  0  0

+    3.7679    0.5113    0.0000 H   0  0  0

+    2.8292    2.0505    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  7 10  1  0

+  7  9  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+271-89-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 16                          1 V2000

+    0.1758    0.7492   -0.0026 C   0  0  0

+    0.2390   -0.6543   -0.0005 C   0  0  0

+    1.5713    1.2043   -0.0014 C   0  0  0

+   -1.0600    1.3942   -0.0001 C   0  0  0

+    1.5429   -0.9965    0.0017 O   0  0  0

+   -0.9419   -1.3865   -0.0006 C   0  0  0

+    2.3255    0.0968    0.0011 C   0  0  0

+   -2.2104    0.6551    0.0044 C   0  0  0

+   -2.1547   -0.7312   -0.0027 C   0  0  0

+    1.9063    2.1859    0.0000 H   0  0  0

+   -1.1067    2.4304    0.0000 H   0  0  0

+   -0.9110   -2.4233    0.0000 H   0  0  0

+    3.3627    0.0847    0.0000 H   0  0  0

+   -3.1305    1.1339    0.0000 H   0  0  0

+   -3.0347   -1.2802    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  6  9  2  0

+  5  7  1  0

+  8  9  1  0

+  3 10  1  0

+  4 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3102-70-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.0002   -1.1038   -0.0014 C   0  0  0

+   -1.2009   -0.4084   -0.0007 C   0  0  0

+    1.2010   -0.4083   -0.0010 C   0  0  0

+   -0.0002   -2.6108    0.0037 C   0  0  0

+   -1.1973    0.9815    0.0004 C   0  0  0

+   -2.4118   -1.1044   -0.0015 N   0  0  0

+    1.1974    0.9812    0.0001 C   0  0  0

+    2.4118   -1.1044   -0.0012 N   0  0  0

+   -0.0001    1.6706    0.0008 C   0  0  0

+   -2.5009    1.7376    0.0006 C   0  0  0

+    2.5011    1.7372    0.0005 C   0  0  0

+   -1.0426   -2.6108    0.0000 H   0  0  0

+   -0.0002   -3.6532    0.0000 H   0  0  0

+    1.0422   -2.6108    0.0000 H   0  0  0

+   -3.3136   -0.5814    0.0000 H   0  0  0

+   -2.4138   -2.1468    0.0000 H   0  0  0

+    2.4137   -2.1468    0.0000 H   0  0  0

+    3.3136   -0.5815    0.0000 H   0  0  0

+   -0.0001    2.7130    0.0000 H   0  0  0

+   -1.9779    2.6393    0.0000 H   0  0  0

+   -3.4026    2.2606    0.0000 H   0  0  0

+   -3.0239    0.8359    0.0000 H   0  0  0

+    3.0240    0.8354    0.0000 H   0  0  0

+    3.4029    2.2601    0.0000 H   0  0  0

+    1.9782    2.6390    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  2  0

+  5 10  1  0

+  7 11  1  0

+  7  9  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  6 15  1  0

+  6 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4637-56-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+    0.0583   -0.6537    0.0020 C   0  0  0

+   -1.0798    0.1798    0.0015 C   0  0  0

+    1.3811   -0.0281    0.0007 C   0  0  0

+   -0.0960   -2.0443   -0.0020 C   0  0  0

+   -0.9198    1.5375   -0.0006 N   0  3  0

+   -2.3484   -0.4001    0.0026 C   0  0  0

+    1.4398    1.3677   -0.0010 C   0  0  0

+    2.5268   -0.7879    0.0016 N   0  0  0

+   -1.3509   -2.5811   -0.0064 C   0  0  0

+    0.2921    2.0999   -0.0018 C   0  0  0

+   -2.0666    2.3681   -0.0011 O   0  5  0

+   -2.4728   -1.7600    0.0043 C   0  0  0

+    3.7946   -0.1572    0.0003 O   0  0  0

+    0.7426   -2.6668    0.0000 H   0  0  0

+   -3.2005    0.2039    0.0000 H   0  0  0

+    2.3660    1.8504    0.0000 H   0  0  0

+    2.4621   -1.8303    0.0000 H   0  0  0

+   -1.4695   -3.6188    0.0000 H   0  0  0

+    0.3617    3.1420    0.0000 H   0  0  0

+   -3.4248   -2.1896    0.0000 H   0  0  0

+    4.7297    0.3080    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

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+  6 12  2  0

+  8 13  1  0

+  7 10  2  0

+  9 12  1  0

+  4 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-86-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.2008    0.0103    0.0033 C   0  0  0

+    0.5009   -1.1996    0.0029 C   0  0  0

+    0.5032    1.2185    0.0009 C   0  0  0

+   -1.6725    0.0118    0.0001 C   0  0  0

+    1.8796   -1.1926    0.0002 C   0  0  0

+    1.8822    1.2088   -0.0018 C   0  0  0

+   -2.4247    1.3177    0.0005 C   0  0  0

+   -2.2798   -1.0377   -0.0029 O   0  0  0

+    2.5693    0.0076   -0.0022 C   0  0  0

+   -0.0150   -2.1005    0.0000 H   0  0  0

+   -0.0109    2.1204    0.0000 H   0  0  0

+    2.4019   -2.0899    0.0000 H   0  0  0

+    2.4063    2.1050    0.0000 H   0  0  0

+   -1.5251    1.8359    0.0000 H   0  0  0

+   -2.9429    2.2173    0.0000 H   0  0  0

+   -3.3243    0.7995    0.0000 H   0  0  0

+    3.6075    0.0066    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6  9  2  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3343-64-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+   -1.3484   -0.3262    0.1154 C   0  0  0

+   -2.5211    0.4437   -0.4952 C   0  0  0

+   -0.0312    0.3044   -0.3412 C   0  0  0

+   -3.8184   -0.1774   -0.0456 C   0  0  0

+   -2.4700    1.8441   -0.0544 N   0  0  0

+    1.3591   -0.6084    0.3828 S   0  0  0

+   -4.3784   -1.1596   -0.7690 O   0  0  0

+   -4.3543    0.2087    0.9661 O   0  0  0

+    2.7476    0.3319   -0.3090 C   0  0  0

+    4.0660   -0.2727    0.1781 C   0  0  0

+    5.2371    0.5204   -0.4053 C   0  0  0

+    6.5555   -0.0842    0.0818 C   0  0  0

+   -2.0932   -1.1066    0.0000 H   0  0  0

+   -0.7149   -1.1994    0.0000 H   0  0  0

+   -1.5626    0.9387    0.0000 H   0  0  0

+    0.7136    1.0848    0.0000 H   0  0  0

+   -0.6646    1.1776    0.0000 H   0  0  0

+   -1.5167    2.3490    0.0000 H   0  0  0

+   -3.3839    2.4172    0.0000 H   0  0  0

+   -4.9127   -2.0967    0.0000 H   0  0  0

+    3.3672    1.2150    0.0000 H   0  0  0

+    1.9912    1.1010    0.0000 H   0  0  0

+    3.4464   -1.1558    0.0000 H   0  0  0

+    4.8224   -1.0418    0.0000 H   0  0  0

+    5.8567    1.4035    0.0000 H   0  0  0

+    4.4807    1.2895    0.0000 H   0  0  0

+    6.1058   -1.0647    0.0000 H   0  0  0

+    7.5360   -0.5339    0.0000 H   0  0  0

+    7.0052    0.8963    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  6  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+  1 13  1  0

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+  3 16  1  0

+  3 17  1  0

+  5 18  1  0

+  5 19  1  0

+  7 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+619-73-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.9638   -0.0218    0.0460 C   0  0  0

+   -0.3454   -1.2578    0.0081 C   0  0  0

+   -0.2074    1.1251    0.1966 C   0  0  0

+   -2.4355    0.0736   -0.0809 N   0  3  0

+    1.0292   -1.3465    0.1208 C   0  0  0

+    1.1677    1.0364    0.3094 C   0  0  0

+   -2.9803    1.1625   -0.0475 O   0  0  0

+   -3.1017   -0.9367   -0.2186 O   0  5  0

+    1.7859   -0.1992    0.2714 C   0  0  0

+    3.2848   -0.2958    0.3938 C   0  0  0

+    3.8977    0.4301   -0.6736 O   0  0  0

+   -0.9164   -2.1187    0.0000 H   0  0  0

+   -0.6676    2.0500    0.0000 H   0  0  0

+    1.4894   -2.2714    0.0000 H   0  0  0

+    1.7387    1.8973    0.0000 H   0  0  0

+    3.0026   -1.2896    0.0000 H   0  0  0

+    4.1969   -0.7810    0.0000 H   0  0  0

+    4.5642    1.2195    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  1  0

+  6  9  2  0

+  2 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+52-68-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    0.1140   -0.6332    0.7933 C   0  0  0

+   -1.4596   -0.1009    0.0425 P   0  0  0

+    1.2824   -0.0835   -0.0275 C   0  0  0

+    0.1959   -0.1361    2.1306 O   0  0  0

+   -2.6872   -0.7895    0.8241 O   0  0  0

+   -1.5887    1.5006    0.1453 O   0  0  0

+   -1.4900   -0.5079   -1.3801 O   0  0  0

+    2.8387   -0.6100    0.7151 Cl  0  0  0

+    1.1790   -0.7107   -1.7148 Cl  0  0  0

+    1.2061    1.7177   -0.0501 Cl  0  0  0

+   -2.7764   -2.1345    0.3497 C   0  0  0

+   -2.8548    1.8499   -0.4176 C   0  0  0

+    0.1714   -1.6425    0.0000 H   0  0  0

+    0.3602    0.8614    0.0000 H   0  0  0

+   -3.7852   -2.0676    0.0000 H   0  0  0

+   -2.8433   -3.1432    0.0000 H   0  0  0

+   -1.7677   -2.2014    0.0000 H   0  0  0

+   -2.5859    2.8245    0.0000 H   0  0  0

+   -3.8294    2.1188    0.0000 H   0  0  0

+   -3.1237    0.8753    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  5 11  1  0

+  6 12  1  0

+  1 13  1  0

+  4 14  1  0

+ 11 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111-41-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    0.1378   -0.0573    0.2971 N   0  0  0

+   -1.1659    0.4217   -0.1815 C   0  0  0

+    1.1420    0.9010   -0.1836 C   0  0  0

+   -2.2640   -0.5356    0.2861 C   0  0  0

+    2.5313    0.4603    0.2818 C   0  0  0

+   -3.5676   -0.0565   -0.1924 N   0  0  0

+    2.8205   -0.8367   -0.2439 O   0  0  0

+    0.3498   -1.0772    0.0000 H   0  0  0

+   -0.6489    1.3260    0.0000 H   0  0  0

+   -1.9716    1.0820    0.0000 H   0  0  0

+    1.6178    1.8276    0.0000 H   0  0  0

+    0.3075    1.5244    0.0000 H   0  0  0

+   -2.7810   -1.4399    0.0000 H   0  0  0

+   -1.4584   -1.1959    0.0000 H   0  0  0

+    3.5720    0.5060    0.0000 H   0  0  0

+    2.6680    1.4929    0.0000 H   0  0  0

+   -3.7453    0.9699    0.0000 H   0  0  0

+   -4.3677   -0.7236    0.0000 H   0  0  0

+    3.0472   -1.8534    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  1  8  1  0

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+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+58632-95-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 32                          1 V2000

+    1.4084    0.6633    0.0071 C   0  0  0

+    0.2967   -0.0155    0.0257 N   0  0  0

+    1.3732    2.0949    0.0043 C   0  0  0

+    2.7095   -0.0460   -0.0051 C   0  0  0

+   -0.7726    0.5675    0.0408 O   0  0  0

+    1.3454    3.2305    0.0021 N   0  0  0

+    3.9011    0.6779   -0.0251 C   0  0  0

+    2.7471   -1.4402    0.0092 C   0  0  0

+   -1.9209   -0.1337    0.0601 C   0  0  0

+    5.1097    0.0117   -0.0359 C   0  0  0

+    3.9614   -2.0948   -0.0018 C   0  0  0

+   -3.1022    0.5103    0.0767 O   0  0  0

+   -1.8911   -1.3477    0.0624 O   0  0  0

+    5.1405   -1.3711   -0.0269 C   0  0  0

+   -4.3400   -0.2404   -0.0351 C   0  0  0

+   -4.4718   -1.1874    1.1594 C   0  0  0

+   -5.5242    0.7281   -0.0511 C   0  0  0

+   -4.3282   -1.0531   -1.3314 C   0  0  0

+    3.8793    1.7125    0.0000 H   0  0  0

+    1.8658   -1.9826    0.0000 H   0  0  0

+    5.9948    0.5479    0.0000 H   0  0  0

+    3.9904   -3.1292    0.0000 H   0  0  0

+    6.0491   -1.8663    0.0000 H   0  0  0

+   -5.4968   -1.0448    0.0000 H   0  0  0

+   -4.6144   -2.2124    0.0000 H   0  0  0

+   -3.4468   -1.3300    0.0000 H   0  0  0

+   -4.8691    1.5291    0.0000 H   0  0  0

+   -6.3252    1.3832    0.0000 H   0  0  0

+   -6.1793   -0.0729    0.0000 H   0  0  0

+   -5.3629   -1.0681    0.0000 H   0  0  0

+   -4.3132   -2.0878    0.0000 H   0  0  0

+   -3.2935   -1.0381    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  3  3  0

+  7  4  2  0

+  8  4  1  0

+  9  5  1  0

+ 10  7  1  0

+ 11  8  2  0

+ 12  9  1  0

+ 13  9  2  0

+ 14 10  2  0

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+ 11 14  1  0

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+ 17 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+24903-46-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -1.2302    0.2368   -0.0028 C   0  0  0

+   -2.5053   -0.4916   -0.0022 C   0  0  0

+   -1.2455    1.6546    0.0010 C   0  0  0

+   -0.0216   -0.4499   -0.0013 C   0  0  0

+   -3.7152    0.2349    0.0023 C   0  0  0

+   -2.5373   -1.8878   -0.0055 C   0  0  0

+   -0.0445    2.3624    0.0008 C   0  0  0

+   -2.5213    2.3664    0.0055 C   0  0  0

+    1.1760    0.2560   -0.0020 C   0  0  0

+   -3.6897    1.6938    0.0057 C   0  0  0

+   -4.9317   -0.4611    0.0030 C   0  0  0

+   -3.7388   -2.5382   -0.0043 C   0  0  0

+    1.1685    1.6743   -0.0030 C   0  0  0

+    2.4626   -0.4485    0.0004 C   0  0  0

+   -4.9316   -1.8259   -0.0007 C   0  0  0

+    2.4317    2.4083   -0.0033 C   0  0  0

+    3.6606    0.3012    0.0002 C   0  0  0

+    2.5390   -1.8416    0.0023 C   0  0  0

+    3.6133    1.7566   -0.0068 C   0  0  0

+    4.8777   -0.3968    0.0021 C   0  0  0

+    3.7132   -2.4362    0.0040 N   0  0  0

+    4.8517   -1.7621    0.0039 C   0  0  0

+   -0.0133   -1.4968    0.0000 H   0  0  0

+   -1.6441   -2.4339    0.0000 H   0  0  0

+   -0.0532    3.4093    0.0000 H   0  0  0

+   -2.5283    3.4133    0.0000 H   0  0  0

+   -4.5914    2.2257    0.0000 H   0  0  0

+   -5.8373    0.0641    0.0000 H   0  0  0

+   -3.7609   -3.5849    0.0000 H   0  0  0

+   -5.8421   -2.3427    0.0000 H   0  0  0

+    2.4200    3.4551    0.0000 H   0  0  0

+    1.6624   -2.4139    0.0000 H   0  0  0

+    4.5060    2.3035    0.0000 H   0  0  0

+    5.7885    0.1193    0.0000 H   0  0  0

+    5.7562   -2.2892    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

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+ 20 22  2  0

+  8 10  2  0

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+ 21 22  1  0

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+  8 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2210-28-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+   -0.7642   -0.3782   -0.0013 C   0  0  0

+   -2.0620    0.3112   -0.0005 C   0  0  0

+    0.3787    0.3366   -0.0002 O   0  0  0

+   -0.7213   -1.5928    0.0021 O   0  0  0

+   -2.1152    1.8172    0.0016 C   0  0  0

+   -3.1903   -0.3945   -0.0016 C   0  0  0

+    1.6610   -0.3446   -0.0010 C   0  0  0

+    2.7880    0.6901    0.0005 C   0  0  0

+    4.1392   -0.0276   -0.0003 C   0  0  0

+   -1.0203    1.8559    0.0000 H   0  0  0

+   -2.1539    2.9121    0.0000 H   0  0  0

+   -3.2101    1.7785    0.0000 H   0  0  0

+   -4.1579    0.1194    0.0000 H   0  0  0

+   -3.1516   -1.4894    0.0000 H   0  0  0

+    1.0410   -1.2478    0.0000 H   0  0  0

+    2.4884   -1.0627    0.0000 H   0  0  0

+    3.4080    1.5934    0.0000 H   0  0  0

+    1.9606    1.4082    0.0000 H   0  0  0

+    3.6253   -0.9952    0.0000 H   0  0  0

+    5.1068   -0.5415    0.0000 H   0  0  0

+    4.6531    0.9400    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

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+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7151-65-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -1.3247   -0.3850    0.3313 C   0  0  0

+   -2.8043   -0.2956    0.2679 C   0  0  0

+   -0.7666    0.5260   -0.5623 C   0  0  0

+   -0.4862   -1.1895    1.1068 C   0  0  0

+   -3.1712    0.6706   -0.6648 C   0  0  0

+   -3.7974   -0.9917    0.9602 C   0  0  0

+   -1.9031    1.2473   -1.2449 C   0  0  0

+    0.6014    0.6310   -0.6854 C   0  0  0

+    0.8815   -1.0833    0.9809 C   0  0  0

+   -4.5032    0.9366   -0.9025 C   0  0  0

+   -5.1270   -0.7184    0.7164 C   0  0  0

+    1.4321   -0.1746    0.0846 C   0  0  0

+   -5.4819    0.2425   -0.2136 C   0  0  0

+    2.8208   -0.0689   -0.0401 N   0  0  0

+    3.4921    0.8606    0.6683 C   0  0  0

+    3.6673   -1.1188   -1.0914 Cl  0  0  0

+    4.9652    1.0711    0.4297 C   0  0  0

+    2.9108    1.5276    1.4979 O   0  0  0

+   -0.8095   -2.0930    0.0000 H   0  0  0

+   -3.6027   -1.9313    0.0000 H   0  0  0

+   -1.2432    1.9439    0.0000 H   0  0  0

+   -2.4604    2.0285    0.0000 H   0  0  0

+    0.9275    1.5335    0.0000 H   0  0  0

+    1.3845   -1.9005    0.0000 H   0  0  0

+   -4.7031    1.8751    0.0000 H   0  0  0

+   -5.7524   -1.4462    0.0000 H   0  0  0

+   -6.3986    0.5261    0.0000 H   0  0  0

+    5.1009    0.1212    0.0000 H   0  0  0

+    5.9151    1.2068    0.0000 H   0  0  0

+    4.8295    2.0210    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

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+  4  9  2  0

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+  5  7  1  0

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+ 10 25  1  0

+ 11 26  1  0

+ 13 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+789-07-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+   -0.2845    0.0694   -0.0012 C   0  0  0

+   -1.7569    0.0687   -0.0012 C   0  0  0

+    0.3769    1.2023    0.0000 C   0  0  0

+    0.4187   -1.2261    0.0037 C   0  0  0

+   -2.4194    1.2010    0.0004 C   0  0  0

+   -2.4590   -1.2274   -0.0025 C   0  0  0

+    1.8495    1.1795    0.0000 C   0  0  0

+   -0.3622    2.4762    0.0006 C   0  0  0

+    1.7338   -1.2433    0.0039 C   0  0  0

+   -0.3635   -2.4713    0.0077 C   0  0  0

+   -1.6814    2.4756    0.0025 C   0  0  0

+   -3.8919    1.1768    0.0006 C   0  0  0

+   -1.6756   -2.4719   -0.0044 C   0  0  0

+   -3.7740   -1.2459   -0.0024 C   0  0  0

+    2.4845    0.0252   -0.0010 C   0  0  0

+   -4.5259    0.0219   -0.0010 C   0  0  0

+    3.8393    0.0039   -0.0014 N   0  3  0

+    4.4317   -1.0604   -0.0024 O   0  0  0

+    4.4648    1.0490   -0.0007 O   0  5  0

+    2.3958    2.0874    0.0000 H   0  0  0

+    0.1664    3.3945    0.0000 H   0  0  0

+    2.2526   -2.1671    0.0000 H   0  0  0

+    0.1493   -3.3985    0.0000 H   0  0  0

+   -2.2108    3.3934    0.0000 H   0  0  0

+   -4.4390    2.0842    0.0000 H   0  0  0

+   -2.1875   -3.3996    0.0000 H   0  0  0

+   -4.2919   -2.1702    0.0000 H   0  0  0

+   -5.5853    0.0043    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+ 14 16  1  0

+  7 20  1  0

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+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+161696-99-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+   -0.6937    0.8102   -0.0043 C   0  0  0

+   -0.3278   -0.5603   -0.0024 C   0  0  0

+    0.3102    1.7958   -0.0038 C   0  0  0

+   -1.9877    1.1467   -0.0010 N   0  0  0

+    1.0316   -0.9108    0.0000 C   0  0  0

+   -1.2818   -1.4987   -0.0024 N   0  0  0

+    1.6187    1.4312   -0.0014 C   0  0  0

+   -2.9057    0.2071    0.0039 C   0  0  0

+    1.9890    0.0796    0.0005 C   0  0  0

+    1.4409   -2.3612    0.0016 C   0  0  0

+   -2.5462   -1.1417   -0.0043 C   0  0  0

+   -4.3634    0.5896    0.0076 C   0  0  0

+    3.3400   -0.2661    0.0028 N   0  0  0

+    4.3642    0.7814    0.0033 C   0  0  0

+    0.0489    2.8096    0.0000 H   0  0  0

+    2.3606    2.1699    0.0000 H   0  0  0

+    0.4333   -2.6455    0.0000 H   0  0  0

+    1.7252   -3.3688    0.0000 H   0  0  0

+    2.4485   -2.0769    0.0000 H   0  0  0

+   -3.2919   -1.8765    0.0000 H   0  0  0

+   -4.0977    1.6022    0.0000 H   0  0  0

+   -5.3760    0.8553    0.0000 H   0  0  0

+   -4.6291   -0.4230    0.0000 H   0  0  0

+    3.6223   -1.2742    0.0000 H   0  0  0

+    5.1128    0.0495    0.0000 H   0  0  0

+    5.0961    1.5300    0.0000 H   0  0  0

+    3.6156    1.5133    0.0000 H   0  0  0

+  1  2  2  0

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+  1  4  1  0

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+  4  8  2  0

+  5  9  2  0

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+  7  9  1  0

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+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1147-55-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -0.5388   -0.1423   -0.1858 C   0  0  0

+   -2.0128   -0.1019   -0.0267 C   0  0  0

+   -0.0313    1.1538   -0.1322 C   0  0  0

+    0.3367   -1.2169   -0.3618 C   0  0  0

+   -2.4276    1.2174    0.1262 C   0  0  0

+   -2.9668   -1.1279   -0.0111 C   0  0  0

+   -1.1978    2.0901    0.0684 C   0  0  0

+    1.3224    1.3767   -0.2564 C   0  0  0

+    1.6898   -0.9908   -0.4874 C   0  0  0

+   -3.7649    1.5115    0.2922 C   0  0  0

+   -4.3063   -0.8204    0.1554 C   0  0  0

+   -2.5783   -2.4213   -0.1595 O   0  0  0

+    2.1894    0.3052   -0.4362 C   0  0  0

+   -4.7037    0.4949    0.3078 C   0  0  0

+    3.5639    0.5308   -0.5624 N   0  0  0

+    4.4292   -0.1096    0.2485 C   0  0  0

+    5.9133    0.0293    0.0269 C   0  0  0

+    4.0134   -0.7977    1.1567 O   0  0  0

+   -0.0296   -2.1876    0.0000 H   0  0  0

+   -0.4764    2.8358    0.0000 H   0  0  0

+   -1.8738    2.8772    0.0000 H   0  0  0

+    1.6914    2.3464    0.0000 H   0  0  0

+    2.3456   -1.7948    0.0000 H   0  0  0

+   -4.0758    2.5013    0.0000 H   0  0  0

+   -5.0147   -1.5785    0.0000 H   0  0  0

+   -2.2798   -3.4150    0.0000 H   0  0  0

+   -5.7148    0.7275    0.0000 H   0  0  0

+    3.8077    1.5393    0.0000 H   0  0  0

+    6.0100   -1.0037    0.0000 H   0  0  0

+    6.9463    0.1260    0.0000 H   0  0  0

+    5.8166    1.0623    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  6 12  1  0

+  8 13  2  0

+ 10 14  2  0

+ 13 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+ 16 18  2  0

+  5  7  1  0

+  9 13  1  0

+ 11 14  1  0

+  4 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2466-76-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.0071    0.0066   -0.0012 N   0  0  0

+   -1.3546   -0.0164   -0.0004 C   0  0  0

+    0.7933    1.1256   -0.0001 C   0  0  0

+    0.8240   -1.0752    0.0027 C   0  0  0

+   -2.0857   -1.3342   -0.0017 C   0  0  0

+   -1.9765    1.0194    0.0015 O   0  0  0

+    2.0661    0.6928   -0.0015 C   0  0  0

+    2.0558   -0.6501    0.0003 N   0  0  0

+    0.4843    2.0867    0.0000 H   0  0  0

+    0.5337   -2.0421    0.0000 H   0  0  0

+   -2.9685   -0.8444    0.0000 H   0  0  0

+   -2.5755   -2.2170    0.0000 H   0  0  0

+   -1.2029   -1.8240    0.0000 H   0  0  0

+    2.8891    1.2775    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  2  0

+  7  8  1  0

+  3  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+138835-35-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 37                          1 V2000

+    0.5689   -0.5761   -0.0072 C   0  0  0

+   -0.8204   -0.7779   -0.0175 C   0  0  0

+    1.0873    0.7335    0.0157 C   0  0  0

+    1.4803   -1.7201   -0.0140 C   0  0  0

+   -1.6837    0.3420   -0.0047 C   0  0  0

+   -1.3432   -2.0900   -0.0395 C   0  0  0

+    2.5426    0.8701    0.0254 C   0  0  0

+    0.2121    1.8307    0.0286 C   0  0  0

+    2.7881   -1.5226   -0.0038 N   0  0  0

+    0.9058   -3.0654   -0.0317 C   0  0  0

+   -3.0672    0.1268   -0.0153 C   0  0  0

+   -1.1337    1.6433    0.0177 C   0  0  0

+   -0.4355   -3.2336   -0.0518 C   0  0  0

+   -2.7294   -2.2607   -0.0493 C   0  0  0

+    3.3386   -0.3040    0.0114 C   0  0  0

+    3.1544    2.1270    0.0474 C   0  0  0

+   -3.5660   -1.1593   -0.0377 C   0  0  0

+   -3.9953    1.2801   -0.0018 N   0  3  0

+    4.7410   -0.1675    0.0208 C   0  0  0

+    4.5152    2.2184    0.0555 C   0  0  0

+   -4.9447    1.2888    0.7611 O   0  0  0

+   -3.8095    2.2201   -0.7536 O   0  5  0

+    5.3037    1.0709    0.0428 C   0  0  0

+    0.6012    2.8061    0.0000 H   0  0  0

+    1.5379   -3.9039    0.0000 H   0  0  0

+   -1.7731    2.4763    0.0000 H   0  0  0

+   -0.8324   -4.2058    0.0000 H   0  0  0

+   -3.1377   -3.2282    0.0000 H   0  0  0

+    2.5680    2.9981    0.0000 H   0  0  0

+   -4.6059   -1.3056    0.0000 H   0  0  0

+    5.3517   -1.0217    0.0000 H   0  0  0

+    4.9728    3.1636    0.0000 H   0  0  0

+    6.3498    1.1630    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

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+ 11 17  1  0

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+ 15 19  1  0

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+  8 12  2  0

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+ 20 23  1  0

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+ 12 26  1  0

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+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 23 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+59-00-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -0.7745    0.5013   -0.0026 C   0  0  0

+   -1.1400   -0.8686   -0.0012 C   0  0  0

+    0.5109    0.8502   -0.0021 N   0  0  0

+   -1.7928    1.4813    0.0015 C   0  0  0

+   -0.1241   -1.8509    0.0007 C   0  0  0

+   -2.4964   -1.2252   -0.0022 C   0  0  0

+    1.4734   -0.0537   -0.0004 C   0  0  0

+   -3.1022    1.0941    0.0066 C   0  0  0

+   -1.4708    2.8006    0.0008 O   0  0  0

+    1.1909   -1.4252    0.0011 C   0  0  0

+   -0.4304   -3.1721    0.0016 O   0  0  0

+   -3.4516   -0.2536   -0.0045 C   0  0  0

+    2.8856    0.3937    0.0000 C   0  0  0

+    3.1753    1.7089   -0.0013 O   0  0  0

+    3.7819   -0.4254    0.0016 O   0  0  0

+   -2.7697   -2.2187    0.0000 H   0  0  0

+   -3.8430    1.8102    0.0000 H   0  0  0

+   -1.2265    3.8016    0.0000 H   0  0  0

+    1.9584   -2.1126    0.0000 H   0  0  0

+   -0.6631   -4.1758    0.0000 H   0  0  0

+   -4.4469   -0.5201    0.0000 H   0  0  0

+    3.3969    2.7151    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

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+  7 13  1  0

+ 13 14  1  0

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+  7 10  2  0

+  8 12  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 14 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+557-30-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.6658   -0.3104    0.0000 C   0  0  0

+   -0.6658    0.3104    0.0000 C   0  0  0

+    1.7266    0.4325    0.0000 N   0  0  0

+   -1.7266   -0.4325    0.0000 N   0  0  0

+    3.0100   -0.1658    0.0000 O   0  0  0

+   -3.0100    0.1658    0.0000 O   0  0  0

+    0.7584   -1.3684    0.0000 H   0  0  0

+   -0.7584    1.3684    0.0000 H   0  0  0

+    3.9725   -0.6145    0.0000 H   0  0  0

+   -3.9725    0.6145    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  2  0

+  3  5  1  0

+  4  6  1  0

+  1  7  1  0

+  2  8  1  0

+  5  9  1  0

+  6 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110-61-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.4601    0.6112    0.0000 C   0  0  0

+   -0.4601   -0.6112    0.0000 C   0  0  0

+    1.8639    0.1685    0.0000 C   0  0  0

+   -1.8639   -0.1685    0.0000 C   0  0  0

+    2.9474   -0.1731    0.0000 N   0  0  0

+   -2.9474    0.1731    0.0000 N   0  0  0

+    0.9090    1.6198    0.0000 H   0  0  0

+   -0.4913    1.1712    0.0000 H   0  0  0

+   -0.9090   -1.6198    0.0000 H   0  0  0

+    0.4913   -1.1712    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  3  0

+  4  6  3  0

+  1  7  1  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100-64-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    0.4498   -0.3378   -0.2382 C   0  0  0

+   -0.6133   -1.4065   -0.3641 C   0  0  0

+    0.0651    1.0949   -0.5342 C   0  0  0

+    1.6427   -0.6373    0.1149 N   0  0  0

+   -1.8409   -0.9698    0.4422 C   0  0  0

+   -1.1871    1.4408    0.2782 C   0  0  0

+    2.6237    0.3776    0.2272 O   0  0  0

+   -2.2852    0.4188   -0.0206 C   0  0  0

+   -1.1186   -2.3566    0.0000 H   0  0  0

+    0.2525   -2.0455    0.0000 H   0  0  0

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+    0.1642    2.1664    0.0000 H   0  0  0

+   -2.9123   -1.0692    0.0000 H   0  0  0

+   -1.9747   -2.0375    0.0000 H   0  0  0

+   -0.7157    2.4081    0.0000 H   0  0  0

+   -2.0519    2.0811    0.0000 H   0  0  0

+    3.3716    1.1513    0.0000 H   0  0  0

+   -2.8954    1.3051    0.0000 H   0  0  0

+   -3.2512   -0.0553    0.0000 H   0  0  0

+  1  2  1  0

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+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75888-03-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+   -0.9980   -0.0606   -0.0228 C   0  0  0

+   -2.1433    0.6599   -0.0516 O   0  0  0

+    0.2887    0.4367   -0.0673 C   0  0  0

+   -1.3903   -1.4809    0.0720 C   0  0  0

+   -3.1907   -0.1668    0.0103 C   0  0  0

+    1.3321   -0.4016   -0.0303 N   0  0  0

+   -2.7532   -1.4913    0.0922 C   0  0  0

+   -4.6137    0.2604    0.0023 N   0  3  0

+    2.5347    0.0633   -0.0719 N   0  0  0

+   -5.5000   -0.5729    0.0626 O   0  0  0

+   -4.9394    1.6362   -0.0755 O   0  5  0

+    3.5701   -0.7887   -0.0341 C   0  0  0

+    2.7417    1.5093   -0.1656 C   0  0  0

+    4.8464   -0.3769   -0.0622 N   0  0  0

+    3.3430   -1.9803    0.0286 O   0  0  0

+    4.0727    1.8710    0.5021 C   0  0  0

+    5.1861    1.0443   -0.1497 C   0  0  0

+    0.4464    1.4529    0.0000 H   0  0  0

+   -0.7643   -2.2967    0.0000 H   0  0  0

+   -3.3524   -2.3270    0.0000 H   0  0  0

+    2.6089    2.5290    0.0000 H   0  0  0

+    1.7134    1.5158    0.0000 H   0  0  0

+    5.6012   -1.0753    0.0000 H   0  0  0

+    4.8526    2.5412    0.0000 H   0  0  0

+    3.5909    2.7795    0.0000 H   0  0  0

+    6.1451    0.6731    0.0000 H   0  0  0

+    5.6827    1.9448    0.0000 H   0  0  0

+  1  2  1  0

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+  5  7  2  0

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+  3 18  1  0

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+  7 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 16 24  1  0

+ 16 25  1  0

+ 17 26  1  0

+ 17 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2429-71-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 76 81                          1 V2000

+    9.7331   -1.9106    0.6015 S   0  0  0

+   10.5290   -1.5442    1.7202 O   0  0  0

+   10.2153   -2.5278   -0.5842 O   0  0  0

+    8.6594   -2.8423    1.1453 O   0  0  0

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+    5.5521    0.8545   -0.3358 N   0  0  0

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+    2.3959   -3.3210    1.2179 C   0  0  0

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+   -9.6990   -0.6756   -0.3332 C   0  0  0

+   -9.8237   -2.9638   -1.1615 C   0  0  0

+   -9.7333    1.9062    0.6130 S   0  0  0

+  -11.1023   -0.6213   -0.3348 C   0  0  0

+  -11.1825   -2.8748   -1.1499 C   0  0  0

+  -10.4866    2.3584   -0.5039 O   0  0  0

+  -10.2626    1.6179    1.8998 O   0  0  0

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+  -11.8197   -1.7067   -0.7376 C   0  0  0

+    7.8974   -3.5035    0.0000 H   0  0  0

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+   -3.0837    4.0601    0.0000 H   0  0  0

+   -7.0471    1.2190    0.0000 H   0  0  0

+   -6.5087   -3.9296    0.0000 H   0  0  0

+   -9.3881   -3.8738    0.0000 H   0  0  0

+  -11.5628    0.2764    0.0000 H   0  0  0

+  -11.7256   -3.7251    0.0000 H   0  0  0

+   -7.9301    3.6588    0.0000 H   0  0  0

+  -12.8277   -1.6640    0.0000 H   0  0  0

+  2  1  2  0

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+  4  1  1  0

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+ 43 72  1  0

+ 45 73  1  0

+ 46 74  1  0

+ 49 75  1  0

+ 50 76  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+127072-58-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 43                          1 V2000

+    2.8214   -0.3079   -0.2886 C   0  0  0

+    1.5945    0.2790    0.0956 C   0  0  0

+    3.9831    0.2936    0.0272 C   0  0  0

+    0.4204   -0.3290   -0.2236 C   0  0  0

+    5.1573   -0.2680   -0.3405 O   0  0  0

+   -0.8002    0.2549    0.1586 C   0  0  0

+    6.1938    0.5945    0.1325 C   0  0  0

+   -1.9770   -0.3545   -0.1613 C   0  0  0

+    7.5559    0.0137   -0.2524 C   0  0  0

+   -3.1965    0.2288    0.2205 C   0  0  0

+    8.6656    0.9372    0.2541 C   0  0  0

+    7.7062   -1.2793    0.3372 O   0  0  0

+   -4.3728   -0.3803   -0.0992 C   0  0  0

+    9.9378    0.3948   -0.1054 O   0  0  0

+   -5.5946    0.2042    0.2834 C   0  0  0

+   -6.7667   -0.4027   -0.0352 C   0  0  0

+   -7.9980    0.1862    0.3503 C   0  0  0

+   -9.1513   -0.4110    0.0368 C   0  0  0

+  -10.4595    0.2149    0.4465 C   0  0  0

+  -11.2944    0.5137   -0.8004 C   0  0  0

+    2.8374   -1.3191    0.0000 H   0  0  0

+    1.5785    1.2902    0.0000 H   0  0  0

+    3.9671    1.3048    0.0000 H   0  0  0

+    0.4364   -1.3402    0.0000 H   0  0  0

+   -0.8162    1.2661    0.0000 H   0  0  0

+    6.7318    1.4508    0.0000 H   0  0  0

+    5.4327    1.2605    0.0000 H   0  0  0

+   -1.9610   -1.3657    0.0000 H   0  0  0

+    8.4949   -0.3619    0.0000 H   0  0  0

+   -3.2125    1.2400    0.0000 H   0  0  0

+    9.2036    1.7936    0.0000 H   0  0  0

+    7.9045    1.6031    0.0000 H   0  0  0

+    7.8230   -2.2839    0.0000 H   0  0  0

+   -4.3568   -1.3915    0.0000 H   0  0  0

+   10.8681   -0.0018    0.0000 H   0  0  0

+   -5.6106    1.2154    0.0000 H   0  0  0

+   -6.7507   -1.4139    0.0000 H   0  0  0

+   -8.0140    1.1974    0.0000 H   0  0  0

+   -9.1353   -1.4222    0.0000 H   0  0  0

+   -9.6454    0.8149    0.0000 H   0  0  0

+  -10.6064    1.2155    0.0000 H   0  0  0

+  -10.9536    1.4659    0.0000 H   0  0  0

+  -12.2466    0.8545    0.0000 H   0  0  0

+  -11.6352   -0.4385    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  2  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

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+  9 11  1  0

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+ 16 17  1  0

+ 17 18  2  0

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+ 19 20  1  0

+  1 21  1  0

+  2 22  1  0

+  3 23  1  0

+  4 24  1  0

+  6 25  1  0

+  7 26  1  0

+  7 27  1  0

+  8 28  1  0

+  9 29  1  0

+ 10 30  1  0

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+ 18 39  1  0

+ 19 40  1  0

+ 19 41  1  0

+ 20 42  1  0

+ 20 43  1  0

+ 20 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-57-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    1.7438   -0.0001   -0.0746 S   0  0  0

+   -0.0178    0.0000   -0.0375 C   0  0  0

+    2.2294    0.0029    1.3678 O   0  0  0

+    2.1187   -1.2638   -0.6055 O   0  0  0

+    2.1188    1.2612   -0.6109 O   0  0  0

+   -0.7073    1.1983   -0.0255 C   0  0  0

+   -0.7077   -1.1987   -0.0261 C   0  0  0

+   -2.0883    1.2020    0.0036 C   0  0  0

+   -2.0882   -1.2022    0.0030 C   0  0  0

+   -2.7842    0.0002    0.0208 C   0  0  0

+   -4.1806    0.0003    0.0507 N   0  0  0

+    3.2663    0.0093    0.0000 H   0  0  0

+   -0.1870    2.0952    0.0000 H   0  0  0

+   -0.1875   -2.0957    0.0000 H   0  0  0

+   -2.6050    2.1010    0.0000 H   0  0  0

+   -2.6050   -2.1011    0.0000 H   0  0  0

+   -4.6990    0.8983    0.0000 H   0  0  0

+   -4.6991   -0.8976    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  2  0

+  2  7  1  0

+  6  8  1  0

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+  8 10  2  0

+ 10 11  1  0

+  9 10  1  0

+  3 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+16400-63-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    0.2375    0.2983    0.0030 C   0  0  0

+    1.2477   -0.8200    0.0037 C   0  0  0

+    0.6407    1.5460   -0.0006 C   0  0  0

+   -1.6115   -0.0978   -0.0004 Br  0  0  0

+    2.9120   -0.1265   -0.0011 Cl  0  0  0

+    0.2385   -1.5426    0.0000 H   0  0  0

+    1.8516   -1.9045    0.0000 H   0  0  0

+    1.8544    1.8060    0.0000 H   0  0  0

+   -0.1913    2.4671    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+42471-28-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+   -2.5600   -0.6739   -0.2123 C   0  0  0

+   -3.3685   -0.3866    0.8892 C   0  0  0

+   -1.1944   -1.2845   -0.0297 C   0  0  0

+   -3.0455   -0.3898   -1.4737 C   0  0  0

+   -4.5671    0.1521    0.6846 N   0  0  0

+   -2.9293   -0.6587    2.1747 N   0  0  0

+   -0.1976   -0.2195    0.1069 N   0  0  0

+   -4.2534    0.1420   -1.5970 N   0  0  0

+   -4.9880    0.4117   -0.5365 C   0  0  0

+    1.1020   -0.5312    0.2812 C   0  0  0

+   -6.3526    1.0223   -0.7267 C   0  0  0

+    2.0189    0.4486    0.4068 N   0  0  0

+    1.4469   -1.6952    0.3250 O   0  0  0

+    3.4316    0.1098    0.5963 C   0  0  0

+    1.6527    1.6846    0.3602 N   0  0  0

+    4.1158   -0.0050   -0.7673 C   0  0  0

+    2.4814    2.5700    0.4738 O   0  0  0

+    5.8544   -0.4219   -0.5342 Cl  0  0  0

+   -1.6888   -2.1262    0.0000 H   0  0  0

+   -0.4124   -1.8688    0.0000 H   0  0  0

+   -2.6016    0.4796    0.0000 H   0  0  0

+   -2.9596   -1.6344    0.0000 H   0  0  0

+   -2.0691   -0.1971    0.0000 H   0  0  0

+   -0.4782    0.7155    0.0000 H   0  0  0

+   -5.9539    1.9134    0.0000 H   0  0  0

+   -7.2437    1.4210    0.0000 H   0  0  0

+   -6.7513    0.1312    0.0000 H   0  0  0

+    2.7763   -0.6138    0.0000 H   0  0  0

+    3.7519   -0.8124    0.0000 H   0  0  0

+    4.7711    0.7186    0.0000 H   0  0  0

+    3.7955    0.9172    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  3  7  1  0

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+  8  9  1  0

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+ 11 26  1  0

+ 11 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+372-48-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+   -0.7834   -0.0314    0.0022 C   0  0  0

+   -0.0836   -1.2273    0.0013 C   0  0  0

+   -0.1440    1.1237    0.0013 N   0  0  0

+   -2.1343   -0.0475   -0.0018 F   0  0  0

+    1.3011   -1.1984   -0.0005 C   0  0  0

+    1.1739    1.1864   -0.0004 C   0  0  0

+    1.9365    0.0350   -0.0014 C   0  0  0

+   -0.5895   -2.1312    0.0000 H   0  0  0

+    1.8495   -2.0771    0.0000 H   0  0  0

+    1.6422    2.1103    0.0000 H   0  0  0

+    2.9707    0.0916    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  6  7  2  0

+  2  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3671-71-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+    2.1557    0.1687   -0.5171 C   0  0  0

+    3.5835    0.5007   -0.2879 C   0  0  0

+    1.7664   -0.8372    0.3648 C   0  0  0

+    1.2258    0.6900   -1.4194 C   0  0  0

+    4.0867   -0.2970    0.7366 C   0  0  0

+    4.4222    1.4278   -0.9091 C   0  0  0

+    2.9662   -1.1903    1.2095 C   0  0  0

+    0.4764   -1.3184    0.3453 C   0  0  0

+   -0.0643    0.2062   -1.4375 C   0  0  0

+    5.4011   -0.1717    1.1328 C   0  0  0

+    5.7362    1.5463   -0.5058 C   0  0  0

+   -0.4453   -0.8001   -0.5579 C   0  0  0

+    6.2271    0.7493    0.5123 C   0  0  0

+   -1.7545   -1.2883   -0.5787 N   0  0  0

+   -2.5834   -1.0382    0.4542 C   0  0  0

+   -2.2103   -2.0456   -1.6849 O   0  0  0

+   -3.5353    0.0903    0.3815 C   0  0  0

+   -2.5482   -1.7407    1.4457 O   0  0  0

+   -3.5495    1.0613    1.3846 C   0  0  0

+   -4.4198    0.1930   -0.6932 C   0  0  0

+   -4.4400    2.1120    1.3104 C   0  0  0

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+    1.2918    1.5559    0.0000 H   0  0  0

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+    2.5575   -1.9565    0.0000 H   0  0  0

+    3.6338   -1.7457    0.0000 H   0  0  0

+    0.4091   -2.1842    0.0000 H   0  0  0

+   -0.6774    0.8212    0.0000 H   0  0  0

+    5.7924   -0.9470    0.0000 H   0  0  0

+    6.1251    2.3227    0.0000 H   0  0  0

+    7.0920    0.6717    0.0000 H   0  0  0

+   -2.6581   -2.7896    0.0000 H   0  0  0

+   -2.7364    1.3663    0.0000 H   0  0  0

+   -4.8318   -0.5715    0.0000 H   0  0  0

+   -4.0338    2.8796    0.0000 H   0  0  0

+   -6.1196    0.9470    0.0000 H   0  0  0

+   -5.9029    2.8469    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  5  7  1  0

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+ 11 31  1  0

+ 13 32  1  0

+ 16 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+ 23 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-01-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+    0.2008   -0.2858   -0.0018 C   0  0  0

+   -0.8376   -1.1957   -0.0008 C   0  0  0

+   -0.3369    0.9528   -0.0008 O   0  0  0

+    1.5796   -0.5954    0.0015 C   0  0  0

+   -2.0226   -0.4479    0.0010 C   0  0  0

+   -1.6719    0.8587    0.0009 C   0  0  0

+    2.4024    0.2978    0.0001 O   0  0  0

+   -0.7582   -2.2072    0.0000 H   0  0  0

+    1.8821   -1.5639    0.0000 H   0  0  0

+   -2.9675   -0.8175    0.0000 H   0  0  0

+   -2.3173    1.6416    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  6  2  0

+  2  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5836-29-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+    1.0359   -0.7300    0.2481 C   0  0  0

+   -0.4624   -0.6771    0.0956 C   0  0  0

+    1.6873    0.1528   -0.8145 C   0  0  0

+    1.4283   -0.1937    1.6298 C   0  0  0

+   -1.1164    0.5093    0.1991 C   0  0  0

+   -1.1893   -1.8578   -0.1607 C   0  0  0

+    3.1614    0.3061   -0.5451 C   0  0  0

+    2.9144   -0.4697    1.8493 C   0  0  0

+   -2.5716    0.5124    0.0435 C   0  0  0

+   -2.5239   -1.8472   -0.3024 O   0  0  0

+   -0.5908   -2.9142   -0.2562 O   0  0  0

+    3.7236    0.0273    0.6801 C   0  0  0

+    3.9668    0.7483   -1.5870 C   0  0  0

+   -3.2342   -0.7027   -0.2054 C   0  0  0

+   -3.3076    1.7040    0.1394 C   0  0  0

+    5.0899    0.1974    0.8648 C   0  0  0

+    5.3236    0.9139   -1.4024 C   0  0  0

+   -4.6140   -0.7100   -0.3545 C   0  0  0

+   -4.6820    1.6689   -0.0127 C   0  0  0

+   -2.6758    2.8807    0.3798 O   0  0  0

+    5.8876    0.6382   -0.1705 C   0  0  0

+   -5.3271    0.4679   -0.2586 C   0  0  0

+    1.4805   -1.6507    0.0000 H   0  0  0

+    1.8328    1.1649    0.0000 H   0  0  0

+    0.7413    0.5408    0.0000 H   0  0  0

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+ 21 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+98046-75-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+   -0.4985   -0.5352   -0.0006 C   0  0  0

+   -1.8756   -0.4460   -0.0004 N   0  0  0

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+    0.3505   -1.5509    0.0034 N   0  0  0

+   -2.1991    0.8884    0.0007 C   0  0  0

+   -2.8568   -1.3956   -0.0014 C   0  0  0

+   -1.0868    1.6082    0.0011 N   0  0  0

+    1.3653    1.0086    0.0004 C   0  0  0

+    1.6530   -1.3586    0.0020 C   0  0  0

+   -3.5580    1.2728    0.0004 C   0  0  0

+   -4.1586   -1.0412   -0.0014 C   0  0  0

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+   -4.5231    0.3157   -0.0010 C   0  0  0

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+    4.3992   -0.8693   -0.0017 O   0  0  0

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+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63041-77-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.5047   -0.1378   -0.0013 C   0  0  0

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+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+85977-49-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 31                          1 V2000

+    2.5237   -0.7279   -0.3183 N   0  0  0

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+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+11012-59-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+132135                          1 V2000

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+ 68132  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+19387-91-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+    2.5127   -0.0793   -0.1644 S   0  0  0

+    0.8178   -0.2648    0.4548 C   0  0  0

+    3.3688    0.2333    1.4040 C   0  0  0

+    2.9515   -1.3243   -0.6906 O   0  0  0

+    2.5849    1.0881   -0.9713 O   0  0  0

+   -0.1255   -0.5445   -0.7168 C   0  0  0

+    4.8629    0.4295    1.1392 C   0  0  0

+   -1.4943   -0.6943   -0.2167 N   0  0  0

+   -2.3698    0.3182    0.0696 C   0  0  0

+   -2.1300   -1.8573    0.0424 C   0  0  0

+   -2.1147    1.7700   -0.0660 N   0  3  0

+   -3.5079   -0.2603    0.4983 C   0  0  0

+   -3.3331   -1.5899    0.4713 N   0  0  0

+   -1.5465   -3.2355   -0.1341 C   0  0  0

+   -1.5566    2.2002   -1.0595 O   0  0  0

+   -2.4629    2.5345    0.8160 O   0  5  0

+    1.1625    0.6654    0.0000 H   0  0  0

+    0.1401    0.4596    0.0000 H   0  0  0

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+   -2.4600   -3.6223    0.0000 H   0  0  0

+   -1.1597   -4.1490    0.0000 H   0  0  0

+   -0.6330   -2.8487    0.0000 H   0  0  0

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+ 14 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142438-70-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    1.6246    0.0884    0.0888 C   0  0  0

+    0.7720    0.3747    1.3265 C   0  0  0

+    1.8959    1.1814    0.9684 O   0  0  0

+    2.5536   -1.0974    0.1349 C   0  0  0

+    1.0318    0.4033   -1.2604 C   0  0  0

+   -0.4985    1.0706    0.9113 C   0  0  0

+    2.0595   -2.3456    0.0154 N   0  0  0

+    3.7458   -0.9284    0.2796 O   0  0  0

+    1.6496    1.2759   -2.0809 N   0  0  0

+   -0.0014   -0.1286   -1.6079 O   0  0  0

+   -1.6636    0.2806    0.4817 C   0  0  0

+   -0.5609    2.2813    0.9311 O   0  0  0

+   -2.5428    0.7903   -0.4793 C   0  0  0

+   -1.8941   -0.9858    1.0280 C   0  0  0

+   -3.6320    0.0442   -0.8765 C   0  0  0

+   -2.9881   -1.7198    0.6203 C   0  0  0

+   -3.8565   -1.2062   -0.3268 C   0  0  0

+    0.3987   -0.4782    0.0000 H   0  0  0

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+    2.6378   -3.0752    0.0000 H   0  0  0

+    2.5766    1.1899    0.0000 H   0  0  0

+    1.2605    2.1217    0.0000 H   0  0  0

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+   -1.1153   -1.4960    0.0000 H   0  0  0

+   -4.4138    0.5497    0.0000 H   0  0  0

+   -2.9616   -2.6504    0.0000 H   0  0  0

+   -4.7029   -1.5939    0.0000 H   0  0  0

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+ 16 26  1  0

+ 17 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+26093-31-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -1.4212   -2.8800    0.0000 C   0  0  0

+   -1.2494   -1.3829    0.0017 C   0  0  0

+    0.0841   -0.7793    0.0008 C   0  0  0

+   -2.3283   -0.5566   -0.0015 C   0  0  0

+    0.1973    0.6240    0.0020 C   0  0  0

+    1.2356   -1.5759   -0.0007 C   0  0  0

+   -2.1417    0.8404   -0.0003 C   0  0  0

+   -0.9161    1.3881    0.0035 O   0  0  0

+    1.4551    1.2058    0.0012 C   0  0  0

+    2.4666   -0.9887   -0.0011 C   0  0  0

+   -3.1174    1.5695   -0.0033 O   0  0  0

+    2.5859    0.4020   -0.0008 C   0  0  0

+    3.8487    0.9867   -0.0016 N   0  0  0

+   -2.4565   -2.7612    0.0000 H   0  0  0

+   -1.5400   -3.9153    0.0000 H   0  0  0

+   -0.3859   -2.9988    0.0000 H   0  0  0

+   -3.2913   -0.9549    0.0000 H   0  0  0

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+    3.3234   -1.5820    0.0000 H   0  0  0

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+  6 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2784-86-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -0.8366   -0.5094    0.2157 C   0  0  0

+   -2.3127   -0.5184    0.0656 C   0  0  0

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+    1.4409    2.3358    0.0553 O   0  0  0

+   -5.0179   -0.0160   -0.2806 C   0  0  0

+    3.2545    0.2864    0.5252 N   0  0  0

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+    5.6123   -0.1878   -0.0532 C   0  0  0

+    3.7273   -1.1279   -1.1175 O   0  0  0

+   -0.2667   -2.5237    0.0000 H   0  0  0

+   -2.9001   -2.5428    0.0000 H   0  0  0

+   -0.8644    2.4509    0.0000 H   0  0  0

+   -2.2540    2.4489    0.0000 H   0  0  0

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+ 15 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2221-41-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.3985   -0.2414   -0.1030 C   0  0  0

+   -0.7846   -1.0030   -0.2046 C   0  0  0

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+   -1.9977   -0.3247   -0.1339 C   0  0  0

+   -0.7414   -2.3482   -0.3659 O   0  0  0

+   -0.8921    1.7595    0.1260 N   0  0  0

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+    2.6938    1.3007    0.1020 C   0  0  0

+    4.0104   -0.6754   -0.1116 O   0  0  0

+   -3.3152    1.4490    0.0672 O   0  0  0

+   -4.1268    0.3842   -0.0675 C   0  0  0

+    4.9783    0.3677    0.0199 C   0  0  0

+    1.7370   -1.8708    0.0000 H   0  0  0

+    1.4360    2.9401    0.0000 H   0  0  0

+   -3.7636   -1.6930    0.0000 H   0  0  0

+   -1.8676   -2.7002    0.0000 H   0  0  0

+   -1.0956   -3.9210    0.0000 H   0  0  0

+    0.1252   -3.1490    0.0000 H   0  0  0

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+   -5.1474    0.4249    0.0000 H   0  0  0

+    5.7270   -0.3270    0.0000 H   0  0  0

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+  1  2  2  0

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+ 16 25  1  0

+ 17 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+612-82-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    0.7353   -0.0966    0.1031 C   0  0  0

+   -0.7353    0.0966    0.1031 C   0  0  0

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+    1.1934    1.8983    0.0000 H   0  0  0

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+   -4.6528   -1.2210    0.0000 H   0  0  0

+   -4.5028   -2.6754    0.0000 H   0  0  0

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+   -5.4960   -0.1808    0.0000 H   0  0  0

+  1  2  1  0

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+ 14 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102-60-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 51                          1 V2000

+   -1.8578   -0.0292   -0.2290 N   0  0  0

+   -0.4497   -0.2535   -0.5826 C   0  0  0

+   -2.4453    0.7630   -1.3177 C   0  0  0

+   -2.5152   -1.3425   -0.2603 C   0  0  0

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+   -3.4775   -1.4594    0.9234 C   0  0  0

+    1.8552    0.0304    0.1945 N   0  0  0

+   -3.2250    3.0452   -1.9703 C   0  0  0

+   -3.8831    2.0543    0.1334 O   0  0  0

+   -4.2875   -2.7512    0.7966 C   0  0  0

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+    2.6579    0.5377    1.3154 C   0  0  0

+    2.0545   -1.4245    0.1570 C   0  0  0

+    3.2553    1.8956    0.9414 C   0  0  0

+    3.1196   -1.7667   -0.8867 C   0  0  0

+    4.0536    2.4451    2.1254 C   0  0  0

+    4.1202    1.7414   -0.1856 O   0  0  0

+    3.4386   -3.2615   -0.8187 C   0  0  0

+    2.6309   -1.4427   -2.1899 O   0  0  0

+   -0.8084   -0.9829    0.0000 H   0  0  0

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+   -4.6923    1.9776    0.0000 H   0  0  0

+   -4.9761   -2.3194    0.0000 H   0  0  0

+   -4.7193   -3.4398    0.0000 H   0  0  0

+   -3.5989   -3.1830    0.0000 H   0  0  0

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+    4.9204    1.5987    0.0000 H   0  0  0

+    2.6437   -3.4311    0.0000 H   0  0  0

+    3.6082   -4.0564    0.0000 H   0  0  0

+    4.2335   -3.0919    0.0000 H   0  0  0

+    1.9535   -0.9936    0.0000 H   0  0  0

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+ 18 48  1  0

+ 19 49  1  0

+ 19 50  1  0

+ 19 51  1  0

+ 20 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+63980-20-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.1141   -0.3663   -0.1167 N   0  0  0

+   -1.1412    0.1564    0.2208 N   0  0  0

+    1.1320    0.0434    0.4609 N   0  0  0

+   -2.3437   -0.3277   -0.4617 C   0  0  0

+    2.4446   -0.5031    0.1080 C   0  0  0

+   -3.5711    0.4004    0.0900 C   0  0  0

+    3.3479    0.6246   -0.3954 C   0  0  0

+   -1.1350    1.1995    0.0000 H   0  0  0

+   -3.0570   -1.0888    0.0000 H   0  0  0

+   -1.7545   -1.1884    0.0000 H   0  0  0

+    1.9554   -1.4244    0.0000 H   0  0  0

+    3.3161   -1.0763    0.0000 H   0  0  0

+   -3.0389    1.2975    0.0000 H   0  0  0

+   -4.4682    0.9326    0.0000 H   0  0  0

+   -4.1033   -0.4967    0.0000 H   0  0  0

+    4.1620   -0.0275    0.0000 H   0  0  0

+    4.0000    1.4387    0.0000 H   0  0  0

+    2.5338    1.2767    0.0000 H   0  0  0

+  1  2  1  0

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+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+51-03-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 55                          1 V2000

+   -2.9177   -1.7226    0.3503 C   0  0  0

+   -4.0798   -1.4698   -0.3744 C   0  0  0

+   -2.0609   -0.6801    0.6641 C   0  0  0

+   -2.8598   -3.0573    0.6302 O   0  0  0

+   -4.3726   -0.1773   -0.7783 C   0  0  0

+   -4.7474   -2.6469   -0.5530 O   0  0  0

+   -2.3598    0.6072    0.2584 C   0  0  0

+   -4.1965   -3.5516    0.4245 C   0  0  0

+   -3.5127    0.8579   -0.4623 C   0  0  0

+   -1.4261    1.7394    0.6010 C   0  0  0

+   -3.8334    2.2629   -0.9028 C   0  0  0

+   -0.3143    1.2323    1.3418 O   0  0  0

+   -3.3888    2.4564   -2.3539 C   0  0  0

+    0.5297    2.3475    1.6351 C   0  0  0

+   -3.7144    3.8829   -2.8012 C   0  0  0

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+    4.4171   -0.5243    1.6839 C   0  0  0

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+    6.9892   -1.4736   -2.2470 C   0  0  0

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+   -1.0958   -0.9060    0.0000 H   0  0  0

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+ 24 52  1  0

+ 24 53  1  0

+ 24 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+117-12-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.4363    0.2540   -0.0027 C   0  0  0

+   -0.9821   -1.0781   -0.0021 C   0  0  0

+   -0.4679    1.3649   -0.0023 C   0  0  0

+   -2.8101    0.5156    0.0022 C   0  0  0

+    0.4679   -1.3649   -0.0006 C   0  0  0

+   -1.9028   -2.1202   -0.0025 C   0  0  0

+    0.9821    1.0780   -0.0013 C   0  0  0

+   -0.8609    2.5152   -0.0024 O   0  0  0

+   -3.7139   -0.5429    0.0076 C   0  0  0

+   -3.2596    1.7947    0.0021 O   0  0  0

+    1.4363   -0.2541    0.0004 C   0  0  0

+    0.8609   -2.5152   -0.0005 O   0  0  0

+   -3.2613   -1.8463   -0.0035 C   0  0  0

+    1.9028    2.1202   -0.0005 C   0  0  0

+    2.8101   -0.5156    0.0012 C   0  0  0

+    3.2613    1.8463    0.0008 C   0  0  0

+    3.7139    0.5429    0.0014 C   0  0  0

+    3.2597   -1.7947    0.0022 O   0  0  0

+   -1.5705   -3.1093    0.0000 H   0  0  0

+   -4.7393   -0.3497    0.0000 H   0  0  0

+   -3.6055    2.7791    0.0000 H   0  0  0

+   -3.9476   -2.6323    0.0000 H   0  0  0

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+  1  2  2  0

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+ 10 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+19315-64-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+    0.8063   -0.3537    0.1457 C   0  0  0

+    2.1996   -0.3255    0.2899 N   0  0  0

+    0.1833   -1.4854   -0.3638 C   0  0  0

+    0.0472    0.7477    0.5175 C   0  0  0

+    2.9196    0.6441   -0.3084 C   0  0  0

+    2.8514   -1.3158    1.0642 O   0  0  0

+   -1.1898   -1.5126   -0.5053 C   0  0  0

+   -1.3262    0.7191    0.3755 C   0  0  0

+    3.4039    0.4587   -1.7233 C   0  0  0

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+   -1.9473   -0.4097   -0.1384 C   0  0  0

+   -3.2995   -0.4372   -0.2779 O   0  0  0

+   -3.7876    0.8261    0.1783 C   0  0  0

+   -5.3116    0.8614    0.0474 C   0  0  0

+    0.7023   -2.3441    0.0000 H   0  0  0

+    0.5045    1.6408    0.0000 H   0  0  0

+    3.4030   -2.1539    0.0000 H   0  0  0

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+  1  2  1  0

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+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6471-49-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 53 56                          1 V2000

+   -0.9102    2.4969    0.3045 C   0  0  0

+   -1.1456    1.0853    0.0014 C   0  0  0

+    0.4212    2.9625    0.4436 C   0  0  0

+   -1.9739    3.3937    0.4532 C   0  0  0

+   -0.0493    0.2352   -0.1424 C   0  0  0

+   -2.4119    0.6099   -0.1372 N   0  0  0

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+    0.6468    4.3199    0.7350 C   0  0  0

+   -1.7190    4.7036    0.7353 C   0  0  0

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+   -0.2445   -1.0761   -0.4228 O   0  0  0

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+   -4.0664   -0.8909    0.4087 C   0  0  0

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+   -3.5003   -4.2559    0.0000 H   0  0  0

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+ 27 49  1  0

+ 27 50  1  0

+ 27 51  1  0

+ 30 52  1  0

+ 33 53  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+625-48-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.1754    0.9631   -0.5590 C   0  0  0

+   -0.8212   -0.0078   -0.1002 N   0  3  0

+    1.4508    0.8166    0.2732 C   0  0  0

+   -1.8952    0.3772    0.3262 O   0  0  0

+   -0.5758   -1.2000   -0.1452 O   0  5  0

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+    0.4987    1.8700    0.0000 H   0  0  0

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+  1  2  1  0

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+  1  8  1  0

+  3  9  1  0

+  3 10  1  0

+  6 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+128-08-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -1.4538    0.0000   -0.0005 Br  0  0  0

+    0.3962    0.0000   -0.0021 N   0  0  0

+    1.1207    1.1258    0.0000 C   0  0  0

+    1.1207   -1.1258    0.0003 C   0  0  0

+    0.6697    2.2510    0.0035 O   0  0  0

+    2.5917    0.7711   -0.0021 C   0  0  0

+    0.6697   -2.2510    0.0034 O   0  0  0

+    2.5917   -0.7712   -0.0019 C   0  0  0

+    3.6578    0.6868    0.0000 H   0  0  0

+    2.7597    1.8273    0.0000 H   0  0  0

+    2.7597   -1.8274    0.0000 H   0  0  0

+    3.6578   -0.6870    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  2  0

+  8  4  1  0

+  6  8  1  0

+  6  9  1  0

+  6 10  1  0

+  8 11  1  0

+  8 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6309-46-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -2.0083    0.7892    0.0668 O   0  0  0

+   -2.8419   -0.2633    0.0698 C   0  0  0

+   -0.6671    0.5936   -0.0355 C   0  0  0

+   -4.3142   -0.0577    0.3173 C   0  0  0

+   -2.4117   -1.3753   -0.1260 O   0  0  0

+    0.2029    1.6667    0.0886 C   0  0  0

+   -0.1657   -0.6808   -0.2586 C   0  0  0

+    1.5658    1.4653   -0.0158 C   0  0  0

+    1.1976   -0.8770   -0.3622 C   0  0  0

+    2.0626    0.1954   -0.2438 C   0  0  0

+    3.5495   -0.0214   -0.3577 C   0  0  0

+    3.9775   -0.9306    0.6582 O   0  0  0

+   -4.1717    0.9625    0.0000 H   0  0  0

+   -5.3344    0.0848    0.0000 H   0  0  0

+   -4.4567   -1.0779    0.0000 H   0  0  0

+   -0.1709    2.6265    0.0000 H   0  0  0

+   -0.8049   -1.4885    0.0000 H   0  0  0

+    2.2073    2.2712    0.0000 H   0  0  0

+    1.5745   -1.8356    0.0000 H   0  0  0

+    4.5488    0.2285    0.0000 H   0  0  0

+    3.4979    1.0074    0.0000 H   0  0  0

+    4.4162   -1.8626    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  2  2  0

+  6  3  2  0

+  7  3  1  0

+  8  6  1  0

+  9  7  2  0

+ 10  8  2  0

+ 11 10  1  0

+ 12 11  1  0

+  9 10  1  0

+  4 13  1  0

+  4 14  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+67-56-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  6  5                          1 V2000

+   -0.8163    0.0000    0.0000 C   0  0  0

+    0.6127    0.0000    0.0000 O   0  0  0

+   -0.8163    1.0717    0.0000 H   0  0  0

+   -1.8880    0.0000    0.0000 H   0  0  0

+   -0.8163   -1.0717    0.0000 H   0  0  0

+    1.6844    0.0000    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+149573-80-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.1436   -0.7090    0.3253 C   0  0  0

+    0.9887    0.1410    0.9294 C   0  0  0

+    0.7675   -1.2494   -0.7379 N   0  0  0

+   -1.2649   -1.0122    0.7670 C   0  0  0

+    2.1655    0.1141    0.2065 N   0  0  0

+    1.9742   -0.7715   -0.8261 C   0  0  0

+   -2.2178   -0.0540    0.1000 C   0  0  0

+    3.2362    0.7902    0.4528 N   0  0  0

+   -3.5401   -0.1369    0.3472 N   0  0  0

+   -1.7947    0.7919   -0.6593 O   0  0  0

+    4.2103    0.6724   -0.2689 O   0  0  0

+   -4.4354    0.7634   -0.2796 O   0  0  0

+    0.6435    0.9985    0.0000 H   0  0  0

+   -2.0317   -1.5283    0.0000 H   0  0  0

+   -0.9030   -1.8628    0.0000 H   0  0  0

+    2.6793   -1.3693    0.0000 H   0  0  0

+   -3.8681   -1.0011    0.0000 H   0  0  0

+   -5.0872    1.4188    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

+  7 10  2  0

+  8 11  2  0

+  9 12  1  0

+  5  6  1  0

+  2 13  1  0

+  4 14  1  0

+  4 15  1  0

+  6 16  1  0

+  9 17  1  0

+ 12 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+73018-98-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    0.9388    0.1498   -0.3186 C   0  0  0

+   -0.2890    0.9255    0.1625 C   0  0  0

+    2.1693    0.6024    0.4701 C   0  0  0

+    0.7293   -1.2488   -0.1131 O   0  0  0

+   -1.4672    0.4921   -0.5927 N   0  0  0

+    3.3161   -0.1221    0.0207 O   0  0  0

+   -2.3456    0.0425   -0.0545 N   0  3  0

+   -3.2240   -0.4072    0.4837 N   0  5  0

+    1.0423    1.1277    0.0000 H   0  0  0

+    0.4038    1.6234    0.0000 H   0  0  0

+   -0.8203    1.7530    0.0000 H   0  0  0

+    2.8621    1.3003    0.0000 H   0  0  0

+    1.6380    1.4299    0.0000 H   0  0  0

+    0.5836   -2.2213    0.0000 H   0  0  0

+    4.1474   -0.6473    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  2  0

+  7  8  2  0

+  1  9  1  0

+  2 10  1  0

+  2 11  1  0

+  3 12  1  0

+  3 13  1  0

+  4 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+874-60-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.0771   -0.2634   -0.0015 C   0  0  0

+   -1.5308   -0.5025   -0.0011 C   0  0  0

+    0.4199    1.0434   -0.0003 C   0  0  0

+    0.8120   -1.3418    0.0027 C   0  0  0

+   -1.9588   -1.6376   -0.0021 O   0  0  0

+   -2.6313    0.8401    0.0009 Cl  0  0  0

+    1.7817    1.2592   -0.0002 C   0  0  0

+    2.1716   -1.1100    0.0028 C   0  0  0

+    2.6560    0.1862   -0.0013 C   0  0  0

+    4.1430    0.4308   -0.0012 C   0  0  0

+   -0.2379    1.8530    0.0000 H   0  0  0

+    0.4482   -2.3195    0.0000 H   0  0  0

+    2.1540    2.2337    0.0000 H   0  0  0

+    2.8364   -1.9139    0.0000 H   0  0  0

+    4.3123   -0.5985    0.0000 H   0  0  0

+    5.1723    0.6001    0.0000 H   0  0  0

+    3.9737    1.4601    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  7  9  1  0

+  9 10  1  0

+  8  9  2  0

+  3 11  1  0

+  4 12  1  0

+  7 13  1  0

+  8 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+101-80-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    1.0646    0.9629    0.0162 C   0  0  0

+   -0.0493    1.7424    0.0407 O   0  0  0

+    1.5860    0.5366   -1.1969 C   0  0  0

+    1.6823    0.5991    1.2037 C   0  0  0

+   -1.1178    0.9015    0.0283 C   0  0  0

+    2.7170   -0.2550   -1.2226 C   0  0  0

+    2.8138   -0.1926    1.1796 C   0  0  0

+   -2.4007    1.4126   -0.1029 C   0  0  0

+   -0.9239   -0.4678    0.1412 C   0  0  0

+    3.3328   -0.6244   -0.0337 C   0  0  0

+   -3.4864    0.5590   -0.1161 C   0  0  0

+   -2.0084   -1.3223    0.1283 C   0  0  0

+    4.4788   -1.4269   -0.0589 N   0  0  0

+   -3.2936   -0.8109    0.0022 C   0  0  0

+   -4.3931   -1.6763   -0.0110 N   0  0  0

+    0.9609   -0.2891    0.0000 H   0  0  0

+    2.2424    1.4702    0.0000 H   0  0  0

+    2.1534   -1.1238    0.0000 H   0  0  0

+    3.4424    0.6304    0.0000 H   0  0  0

+   -2.5489    2.4376    0.0000 H   0  0  0

+    0.0373   -0.8533    0.0000 H   0  0  0

+   -4.4472    0.9454    0.0000 H   0  0  0

+   -1.8595   -2.3472    0.0000 H   0  0  0

+    4.3885   -2.4586    0.0000 H   0  0  0

+    5.4174   -0.9893    0.0000 H   0  0  0

+   -5.3547   -1.2918    0.0000 H   0  0  0

+   -4.2453   -2.7013    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  6 10  1  0

+  8 11  1  0

+  9 12  2  0

+ 10 13  1  0

+ 11 14  2  0

+ 14 15  1  0

+  7 10  2  0

+ 12 14  1  0

+  3 16  1  0

+  4 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6967-29-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+   -0.2291   -0.0027    0.8256 N   0  0  0

+   -1.3731   -0.0014    0.1131 C   0  0  0

+    1.0054   -0.0002    0.1670 C   0  0  0

+   -2.7027   -0.0040    0.8224 C   0  0  0

+   -1.3325    0.0019   -1.0991 O   0  0  0

+    1.6186    1.2026   -0.1573 C   0  0  0

+    1.6228   -1.2010   -0.1587 C   0  0  0

+   -4.0331   -0.0014   -0.3944 Cl  0  0  0

+    0.9552    2.5078    0.1997 C   0  0  0

+    2.8376    1.2016   -0.8071 C   0  0  0

+    0.9638   -2.5088    0.1969 C   0  0  0

+    2.8414   -1.1952   -0.8083 C   0  0  0

+    1.3605    2.9147    1.6179 C   0  0  0

+    3.4470    0.0046   -1.1346 C   0  0  0

+    1.3703   -2.9158    1.6146 C   0  0  0

+   -0.2287   -0.9999    0.0000 H   0  0  0

+   -3.2019   -0.8673    0.0000 H   0  0  0

+   -2.2035   -0.8673    0.0000 H   0  0  0

+    0.3269    3.2822    0.0000 H   0  0  0

+    0.1189    1.9647    0.0000 H   0  0  0

+    3.3591    2.0516    0.0000 H   0  0  0

+    0.1260   -1.9680    0.0000 H   0  0  0

+    0.3371   -3.2845    0.0000 H   0  0  0

+    3.3661   -2.0432    0.0000 H   0  0  0

+    2.0670    2.2110    0.0000 H   0  0  0

+    2.0642    3.6212    0.0000 H   0  0  0

+    0.6540    3.6184    0.0000 H   0  0  0

+    4.4442    0.0063    0.0000 H   0  0  0

+    0.6647   -3.6205    0.0000 H   0  0  0

+    2.0750   -3.6214    0.0000 H   0  0  0

+    2.0759   -2.2111    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  2  2  0

+  6  3  2  0

+  7  3  1  0

+  8  4  1  0

+  9  6  1  0

+ 10  6  1  0

+ 11  7  1  0

+ 12  7  2  0

+ 13  9  1  0

+ 14 10  2  0

+ 15 11  1  0

+ 12 14  1  0

+  1 16  1  0

+  4 17  1  0

+  4 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+90-04-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.5219    0.0258    0.0018 C   0  0  0

+    0.4527   -0.9697    0.0005 C   0  0  0

+   -0.1455    1.3587    0.0016 C   0  0  0

+   -1.8398   -0.3104   -0.0024 O   0  0  0

+    1.7953   -0.6208   -0.0010 C   0  0  0

+    0.0781   -2.3183    0.0011 N   0  0  0

+    1.1948    1.6991    0.0001 C   0  0  0

+   -2.5782    0.9131    0.0002 C   0  0  0

+    2.1626    0.7117   -0.0012 C   0  0  0

+   -0.8702    2.1029    0.0000 H   0  0  0

+    2.5244   -1.3607    0.0000 H   0  0  0

+   -0.9277   -2.5780    0.0000 H   0  0  0

+    0.8059   -3.0595    0.0000 H   0  0  0

+    1.4752    2.6993    0.0000 H   0  0  0

+   -1.6888    1.4498    0.0000 H   0  0  0

+   -3.1149    1.8025    0.0000 H   0  0  0

+   -3.4676    0.3764    0.0000 H   0  0  0

+    3.1682    0.9719    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  7  9  1  0

+  3 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+288-47-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  8                          1 V2000

+    1.2468   -0.7084    0.0000 C   0  0  0

+    0.0553   -1.3587    0.0000 C   0  0  0

+    1.2412    0.6082    0.0000 N   0  0  0

+   -1.0744    0.0259    0.0000 S   0  0  0

+    0.1181    1.2884    0.0000 C   0  0  0

+    2.1234   -1.2261    0.0000 H   0  0  0

+   -0.1404   -2.3578    0.0000 H   0  0  0

+   -0.0186    2.2972    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  3  5  2  0

+  4  5  1  0

+  1  6  1  0

+  2  7  1  0

+  5  8  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+594-71-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.1449   -0.5645    0.0000 C   0  0  0

+   -1.0287    0.3124    0.0000 N   0  3  0

+    0.1218   -1.4475    1.2492 C   0  0  0

+    0.1218   -1.4475   -1.2492 C   0  0  0

+    1.6438    0.4375    0.0000 Cl  0  0  0

+   -0.8852    1.5219    0.0000 O   0  0  0

+   -2.1479   -0.1681    0.0000 O   0  5  0

+   -0.7914   -1.4236    0.0000 H   0  0  0

+    0.0979   -2.3607    0.0000 H   0  0  0

+    1.0350   -1.4714    0.0000 H   0  0  0

+   -0.7914   -1.4236    0.0000 H   0  0  0

+    0.0979   -2.3607    0.0000 H   0  0  0

+    1.0350   -1.4714    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55-80-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+    0.9577   -0.4518    0.0068 C   0  0  0

+    1.8798   -1.5039    0.0070 C   0  0  0

+    1.4118    0.8719    0.0030 C   0  0  0

+   -0.3810   -0.7156    0.0046 N   0  0  0

+    3.2295   -1.2337    0.0035 C   0  0  0

+    2.7628    1.1338   -0.0005 C   0  0  0

+   -1.2298    0.2558    0.0044 N   0  0  0

+    3.6773    0.0841   -0.0003 C   0  0  0

+   -2.5711   -0.0085    0.0022 C   0  0  0

+    5.0434    0.3533   -0.0038 N   0  0  0

+   -3.4935    1.0411    0.0020 C   0  0  0

+   -3.0265   -1.3299   -0.0057 C   0  0  0

+    5.5168    1.7397   -0.0078 C   0  0  0

+    6.0074   -0.7499   -0.0036 C   0  0  0

+   -4.8453    0.7667   -0.0007 C   0  0  0

+   -4.3808   -1.5888   -0.0083 C   0  0  0

+   -5.2886   -0.5440   -0.0032 C   0  0  0

+   -5.8417    1.8973   -0.0005 C   0  0  0

+    1.5447   -2.4925    0.0000 H   0  0  0

+    0.7267    1.6595    0.0000 H   0  0  0

+    3.9181   -2.0182    0.0000 H   0  0  0

+    3.1024    2.1209    0.0000 H   0  0  0

+   -3.1604    2.0304    0.0000 H   0  0  0

+   -2.3430   -2.1189    0.0000 H   0  0  0

+    6.5047    1.4024    0.0000 H   0  0  0

+    5.8541    2.7276    0.0000 H   0  0  0

+    4.5289    2.0770    0.0000 H   0  0  0

+    5.2214   -1.4368    0.0000 H   0  0  0

+    6.6943   -1.5359    0.0000 H   0  0  0

+    6.7934   -0.0630    0.0000 H   0  0  0

+   -4.7223   -2.5752    0.0000 H   0  0  0

+   -6.3127   -0.7459    0.0000 H   0  0  0

+   -5.0586    2.5875    0.0000 H   0  0  0

+   -6.5319    2.6804    0.0000 H   0  0  0

+   -6.6248    1.2071    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  5  8  2  0

+  7  9  1  0

+  8 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  1  0

+ 11 15  1  0

+ 12 16  2  0

+ 15 17  2  0

+ 15 18  1  0

+  6  8  1  0

+ 16 17  1  0

+  2 19  1  0

+  3 20  1  0

+  5 21  1  0

+  6 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+34237-98-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.6652   -0.3278    0.4633 C   0  0  0

+   -0.6652    0.3280    0.4634 C   0  0  0

+    1.7930    0.3815    0.0533 C   0  0  0

+    0.7904   -1.6528    0.8788 C   0  0  0

+   -1.7933   -0.3815    0.0534 C   0  0  0

+   -0.7903    1.6526    0.8788 C   0  0  0

+    3.0294   -0.2305    0.0544 C   0  0  0

+    2.0279   -2.2607    0.8785 C   0  0  0

+   -3.0294    0.2302    0.0549 C   0  0  0

+   -2.0281    2.2606    0.8788 C   0  0  0

+    3.1507   -1.5536    0.4648 C   0  0  0

+    4.5601    0.7306   -0.5016 Br  0  0  0

+   -3.1506    1.5539    0.4649 C   0  0  0

+   -4.5601   -0.7307   -0.5015 Br  0  0  0

+    4.4034   -2.1714    0.4658 N   0  0  0

+   -4.4032    2.1720    0.4653 N   0  0  0

+    1.7404    1.4142    0.0000 H   0  0  0

+   -0.0606   -2.2403    0.0000 H   0  0  0

+   -1.7406   -1.4142    0.0000 H   0  0  0

+    0.0607    2.2400    0.0000 H   0  0  0

+    2.0824   -3.2933    0.0000 H   0  0  0

+   -2.0825    3.2932    0.0000 H   0  0  0

+    4.4710   -3.2032    0.0000 H   0  0  0

+    5.2632   -1.5969    0.0000 H   0  0  0

+   -4.4706    3.2039    0.0000 H   0  0  0

+   -5.2631    1.5977    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6 10  1  0

+  7 11  2  0

+  7 12  1  0

+  9 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 13 16  1  0

+  8 11  1  0

+ 10 13  2  0

+  3 17  1  0

+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111-96-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+    0.0000    0.3696    0.0000 O   0  0  0

+   -1.1034    1.2216   -0.3140 C   0  0  0

+    1.1034    1.2216    0.3140 C   0  0  0

+   -2.3244    0.3676   -0.6614 C   0  0  0

+    2.3244    0.3676    0.6614 C   0  0  0

+   -2.6622   -0.4572    0.4556 O   0  0  0

+    2.6622   -0.4572   -0.4556 O   0  0  0

+   -3.8035   -1.2263    0.0709 C   0  0  0

+    3.8035   -1.2264   -0.0709 C   0  0  0

+   -0.3888    1.9757    0.0000 H   0  0  0

+   -1.7816    2.0086    0.0000 H   0  0  0

+    1.7816    2.0086    0.0000 H   0  0  0

+    0.3888    1.9757    0.0000 H   0  0  0

+   -2.6088    1.3668    0.0000 H   0  0  0

+   -3.3617    0.4254    0.0000 H   0  0  0

+    3.3617    0.4254    0.0000 H   0  0  0

+    2.6088    1.3668    0.0000 H   0  0  0

+   -4.3841   -0.3648    0.0000 H   0  0  0

+   -4.6650   -1.8069    0.0000 H   0  0  0

+   -3.2229   -2.0878    0.0000 H   0  0  0

+    3.2229   -2.0879    0.0000 H   0  0  0

+    4.6650   -1.8070    0.0000 H   0  0  0

+    4.3841   -0.3649    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  2 10  1  0

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+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+600-14-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    0.3189   -0.1822    0.0729 C   0  0  0

+   -1.1375    0.0945   -0.0358 C   0  0  0

+    1.3170    0.8175   -0.4520 C   0  0  0

+    0.7025   -1.2059    0.5865 O   0  0  0

+   -2.0270   -0.8439   -0.8100 C   0  0  0

+   -1.6081    1.0714    0.4964 O   0  0  0

+    2.7352    0.2933   -0.2178 C   0  0  0

+    1.8013    1.7091    0.0000 H   0  0  0

+    0.5038    1.4243    0.0000 H   0  0  0

+   -2.7634   -0.1459    0.0000 H   0  0  0

+   -2.7250   -1.5803    0.0000 H   0  0  0

+   -1.2906   -1.5419    0.0000 H   0  0  0

+    2.3834   -0.6584    0.0000 H   0  0  0

+    3.6869   -0.0585    0.0000 H   0  0  0

+    3.0870    1.2450    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  5 10  1  0

+  5 11  1  0

+  5 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+64099-27-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.1130    0.6783    0.0018 C   0  0  0

+   -0.8056   -0.3937    0.0008 C   0  0  0

+    1.4975    0.2341    0.0007 C   0  0  0

+   -0.4267    1.9856   -0.0017 C   0  0  0

+   -2.1747   -0.1850    0.0019 C   0  0  0

+    0.2490   -1.8178   -0.0015 S   0  0  0

+    1.7689   -1.0380   -0.0011 N   0  0  0

+    2.5053    1.1456    0.0020 O   0  0  0

+   -1.7722    2.1796   -0.0060 C   0  0  0

+   -2.6620    1.1125    0.0042 C   0  0  0

+   -3.0553   -1.2708    0.0004 N   0  0  0

+    3.7292    0.4081    0.0004 C   0  0  0

+    0.2172    2.8131    0.0000 H   0  0  0

+   -2.1477    3.1586    0.0000 H   0  0  0

+   -3.6958    1.2877    0.0000 H   0  0  0

+   -4.0908   -1.1060    0.0000 H   0  0  0

+   -2.6803   -2.2499    0.0000 H   0  0  0

+    3.1880   -0.4900    0.0000 H   0  0  0

+    4.6273   -0.1331    0.0000 H   0  0  0

+    4.2704    1.3062    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  8 12  1  0

+  6  7  1  0

+  9 10  1  0

+  4 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+31272-21-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    1.1455    0.3896   -0.0885 C   0  0  0

+   -0.2220    0.8578    0.1603 C   0  0  0

+    2.0467   -0.0869    0.8642 C   0  0  0

+    1.8007    0.3292   -1.3418 C   0  0  0

+   -1.3574   -0.0804    0.0404 C   0  0  0

+   -0.4217    2.0190    0.4656 O   0  0  0

+    3.1812   -0.4084    0.2098 N   0  0  0

+    1.8203   -0.2061    2.2191 N   0  0  0

+    3.0004   -0.1411   -1.1513 N   0  0  0

+    1.2118    0.7375   -2.6675 C   0  0  0

+   -2.6707    0.3877    0.1527 C   0  0  0

+   -1.1248   -1.4374   -0.1913 C   0  0  0

+    4.3975   -0.9499    0.8212 C   0  0  0

+   -3.7271   -0.4970    0.0387 C   0  0  0

+   -2.9062    1.6997    0.3723 F   0  0  0

+   -2.1888   -2.3075   -0.3027 C   0  0  0

+   -3.4864   -1.8399   -0.1855 C   0  0  0

+    0.9751    0.3268    0.0000 H   0  0  0

+    1.7814   -1.2045    0.0000 H   0  0  0

+    1.7811    1.5586    0.0000 H   0  0  0

+    0.3907    1.3068    0.0000 H   0  0  0

+    0.6425   -0.0836    0.0000 H   0  0  0

+   -0.1889   -1.7873    0.0000 H   0  0  0

+    3.9911   -1.8627    0.0000 H   0  0  0

+    5.3103   -1.3563    0.0000 H   0  0  0

+    4.8039   -0.0371    0.0000 H   0  0  0

+   -4.6663   -0.1562    0.0000 H   0  0  0

+   -2.0200   -3.2923    0.0000 H   0  0  0

+   -4.2498   -2.4844    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  7 13  1  0

+ 11 14  2  0

+ 11 15  1  0

+ 12 16  1  0

+ 14 17  1  0

+  7  9  1  0

+ 16 17  2  0

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+ 10 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68395-77-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.8105   -0.4406   -0.0024 C   0  0  0

+   -0.2364   -1.3539   -0.0014 C   0  0  0

+    0.5395    0.9217   -0.0018 C   0  0  0

+    2.1326   -0.8912    0.0017 N   0  0  0

+   -1.5422   -0.9050    0.0002 C   0  0  0

+   -0.7691    1.3639   -0.0002 C   0  0  0

+    3.1983    0.0411    0.0007 O   0  0  0

+   -1.8085    0.4522    0.0004 C   0  0  0

+   -2.6784   -1.8950    0.0012 C   0  0  0

+   -1.0641    2.8417    0.0010 C   0  0  0

+   -0.0365   -2.3764    0.0000 H   0  0  0

+    1.3223    1.6092    0.0000 H   0  0  0

+    2.3346   -1.9133    0.0000 H   0  0  0

+    3.9824    0.7271    0.0000 H   0  0  0

+   -2.7946    0.7883    0.0000 H   0  0  0

+   -3.3628   -1.1095    0.0000 H   0  0  0

+   -3.4639   -2.5794    0.0000 H   0  0  0

+   -1.9940   -2.6805    0.0000 H   0  0  0

+   -0.0424    3.0457    0.0000 H   0  0  0

+   -1.2681    3.8634    0.0000 H   0  0  0

+   -2.0858    2.6377    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

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+  6  8  2  0

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+  4 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1562-94-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+    1.7617    0.3866   -0.0483 C   0  0  0

+    0.4583    0.5780   -0.0994 N   0  3  0

+    2.6772    1.5397    0.0532 C   0  0  0

+    2.3122   -0.9820   -0.0859 C   0  0  0

+   -0.4076   -0.5192   -0.1957 N   0  0  0

+    0.0069    1.7087   -0.0630 O   0  5  0

+    4.0093    1.3356    0.1055 C   0  0  0

+    3.6470   -1.1696   -0.0327 C   0  0  0

+   -1.7914   -0.3279   -0.1123 C   0  0  0

+    4.5468   -0.0225    0.0621 C   0  0  0

+   -2.3143    0.9583   -0.0796 C   0  0  0

+   -2.6427   -1.4238   -0.0681 C   0  0  0

+    5.8746   -0.2175    0.1146 O   0  0  0

+   -3.6799    1.1462    0.0021 C   0  0  0

+   -4.0084   -1.2340    0.0137 C   0  0  0

+    6.4126   -1.5655    0.0717 C   0  0  0

+   -4.5294    0.0507    0.0516 C   0  0  0

+   -5.8742    0.2366    0.1322 O   0  0  0

+   -6.4694   -1.0621    0.1662 C   0  0  0

+    2.2973    2.5081    0.0000 H   0  0  0

+    1.6711   -1.8012    0.0000 H   0  0  0

+    4.6577    2.1490    0.0000 H   0  0  0

+    4.0358   -2.1345    0.0000 H   0  0  0

+   -1.6759    1.7797    0.0000 H   0  0  0

+   -2.2509   -2.3875    0.0000 H   0  0  0

+   -4.0727    2.1094    0.0000 H   0  0  0

+   -4.6477   -2.0546    0.0000 H   0  0  0

+    5.4464   -1.9511    0.0000 H   0  0  0

+    6.7982   -2.5317    0.0000 H   0  0  0

+    7.3788   -1.1799    0.0000 H   0  0  0

+   -7.4151   -0.6287    0.0000 H   0  0  0

+   -6.9028   -2.0078    0.0000 H   0  0  0

+   -5.5237   -1.4955    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+  9 11  1  0

+  9 12  2  0

+ 10 13  1  0

+ 11 14  2  0

+ 12 15  1  0

+ 13 16  1  0

+ 14 17  1  0

+ 17 18  1  0

+ 18 19  1  0

+  8 10  2  0

+ 15 17  2  0

+  3 20  1  0

+  4 21  1  0

+  7 22  1  0

+  8 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+605-71-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+    0.6397   -0.3050   -0.0018 C   0  0  0

+   -0.6396    0.3056   -0.0010 C   0  0  0

+    1.7888    0.5033   -0.0005 C   0  0  0

+    0.7338   -1.7073    0.0018 C   0  0  0

+   -1.7889   -0.5033   -0.0019 C   0  0  0

+   -0.7336    1.7074    0.0011 C   0  0  0

+    1.6591    1.8584    0.0016 C   0  0  0

+    3.1336   -0.1153   -0.0009 N   0  3  0

+   -0.4011   -2.4583    0.0061 C   0  0  0

+   -1.6590   -1.8580   -0.0035 C   0  0  0

+   -3.1339    0.1150   -0.0005 N   0  3  0

+    0.4016    2.4586    0.0024 C   0  0  0

+    3.9890    0.2864    0.7676 O   0  0  0

+    3.3848   -1.0260   -0.7696 O   0  5  0

+   -3.9888   -0.2881    0.7676 O   0  0  0

+   -3.3856    1.0270   -0.7676 O   0  5  0

+    1.6704   -2.1709    0.0000 H   0  0  0

+   -1.6702    2.1710    0.0000 H   0  0  0

+    2.5154    2.4575    0.0000 H   0  0  0

+   -0.3284   -3.5008    0.0000 H   0  0  0

+   -2.5152   -2.4572    0.0000 H   0  0  0

+    0.3289    3.5011    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  8 13  2  0

+  8 14  1  0

+ 11 15  2  0

+ 11 16  1  0

+  7 12  2  0

+  9 10  1  0

+  4 17  1  0

+  6 18  1  0

+  7 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+14618-80-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -3.2246    0.0584    0.6449 C   0  0  2

+   -4.6089   -0.4138    0.1960 C   0  0  0

+   -4.0978    0.8793   -0.1334 O   0  0  0

+   -2.1571   -0.5550   -0.2635 C   0  0  0

+   -0.8642   -0.1139    0.1558 O   0  0  0

+    0.0843   -0.7174   -0.7264 C   0  0  0

+    1.4758   -0.2902   -0.3363 C   0  0  0

+    2.4123   -1.2384    0.0317 C   0  0  0

+    1.8175    1.0489   -0.3517 C   0  0  0

+    3.6885   -0.8466    0.3896 C   0  0  0

+    3.0941    1.4408    0.0062 C   0  0  0

+    4.0286    0.4934    0.3796 C   0  0  0

+   -2.6281    0.8629    0.0000 H   0  0  0

+   -5.6005   -0.2727    0.0000 H   0  0  0

+   -4.5152   -1.4110    0.0000 H   0  0  0

+   -2.8483   -1.2798    0.0000 H   0  0  0

+   -1.6175   -1.3988    0.0000 H   0  0  0

+   -0.6356   -1.4137    0.0000 H   0  0  0

+    0.5935   -1.5799    0.0000 H   0  0  0

+    2.1676   -2.2096    0.0000 H   0  0  0

+    1.0925    1.7399    0.0000 H   0  0  0

+    4.4139   -1.5371    0.0000 H   0  0  0

+    3.3392    2.4119    0.0000 H   0  0  0

+    4.9952    0.7557    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  6  7  1  0

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+  7  9  2  0

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+  4 16  1  0

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+  6 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+14160-38-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 47                          1 V2000

+    0.6761   -0.2907    0.3233 C   0  0  0

+   -0.6761    0.2906    0.3235 C   0  0  0

+    1.8387    0.5242   -0.1130 C   0  0  0

+    0.8678   -1.5750    0.7281 C   0  0  0

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+   -0.8678    1.5747    0.7285 C   0  0  0

+    3.1913   -0.0653   -0.1099 C   0  0  0

+    1.6763    1.6725   -0.4717 O   0  0  0

+    2.2224   -2.1487    0.7256 C   0  0  0

+   -3.1913    0.0655   -0.1100 C   0  0  0

+   -1.6766   -1.6729   -0.4706 O   0  0  0

+   -2.2222    2.1486    0.7258 C   0  0  0

+    3.3724   -1.3334    0.2854 C   0  0  0

+    4.3720    0.7599   -0.5528 C   0  0  0

+    2.3955   -3.2959    1.0873 O   0  0  0

+   -3.3722    1.3336    0.2852 C   0  0  0

+   -4.3720   -0.7597   -0.5529 C   0  0  0

+   -2.3954    3.2958    1.0877 O   0  0  0

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+    4.4253    0.7945   -2.0814 C   0  0  0

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+    5.0010   -0.0923    0.0000 H   0  0  0

+    5.3121    1.3702    0.0000 H   0  0  0

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+   -4.8701    0.9928    0.0000 H   0  0  0

+   -6.3562    0.8277    0.0000 H   0  0  0

+   -6.1911   -0.6584    0.0000 H   0  0  0

+   -4.9369   -2.0480    0.0000 H   0  0  0

+   -3.5315   -2.5582    0.0000 H   0  0  0

+   -3.0213   -1.1528    0.0000 H   0  0  0

+   -5.7623   -1.2348    0.0000 H   0  0  0

+   -5.2537   -2.6408    0.0000 H   0  0  0

+   -3.8477   -2.1322    0.0000 H   0  0  0

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+  9 13  1  0

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+ 23 43  1  0

+ 24 44  1  0

+ 24 45  1  0

+ 24 46  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4399-80-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+   -2.2443   -1.3413   -0.1248 O   0  0  0

+   -1.2912   -0.4699    0.5628 N   0  0  0

+    0.0558   -0.9142    0.1602 C   0  0  0

+   -1.5118    0.8959    0.0416 C   0  0  0

+    0.8919   -1.2318    1.4016 C   0  0  0

+   -0.0493   -2.1557   -0.7278 C   0  0  0

+    0.7034    0.2448   -0.6265 C   0  0  0

+   -2.2400    0.8418   -1.3030 C   0  0  0

+   -2.3121    1.7267    1.0466 C   0  0  0

+   -0.0905    1.4851   -0.1383 C   0  0  0

+    2.1483    0.3816   -0.2207 C   0  0  0

+    2.6723    1.6028    0.0043 N   0  0  0

+    2.8396   -0.6071   -0.0967 O   0  0  0

+   -2.9792   -2.0132    0.0000 H   0  0  0

+    0.5383   -2.1626    0.0000 H   0  0  0

+    1.8227   -1.5854    0.0000 H   0  0  0

+    1.2455   -0.3010    0.0000 H   0  0  0

+   -1.0415   -2.0717    0.0000 H   0  0  0

+   -0.1333   -3.1479    0.0000 H   0  0  0

+    0.9429   -2.2397    0.0000 H   0  0  0

+    1.2473   -0.5893    0.0000 H   0  0  0

+   -2.3138    1.8348    0.0000 H   0  0  0

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+   -2.1662   -0.1512    0.0000 H   0  0  0

+   -1.5950    2.4175    0.0000 H   0  0  0

+   -3.0029    2.4438    0.0000 H   0  0  0

+   -3.0292    1.0359    0.0000 H   0  0  0

+    0.7782    1.9717    0.0000 H   0  0  0

+   -0.5252    2.3809    0.0000 H   0  0  0

+    3.6611    1.7203    0.0000 H   0  0  0

+    2.0762    2.4004    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  1  0

+  4  2  1  0

+  5  3  1  0

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+  8  4  1  0

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+ 11  7  1  0

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+  9 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+139953-98-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 46                          1 V2000

+    6.1201   -0.0047    0.0834 C   0  0  0

+    4.9451   -0.9159    0.3285 C   0  0  0

+    6.6678    0.7139    1.1299 C   0  0  0

+    6.6539    0.1082   -1.1865 C   0  0  0

+    3.6443   -0.1339    0.1353 C   0  0  0

+    4.9870   -2.0061   -0.5945 O   0  0  0

+    7.7454    1.5496    0.9050 C   0  0  0

+    7.7319    0.9442   -1.4114 C   0  0  0

+    2.5301   -0.9979    0.3678 O   0  0  0

+    8.2757    1.6670   -0.3664 C   0  0  0

+    1.4144   -0.2554    0.1835 C   0  0  0

+    0.2011   -0.8150    0.3377 C   0  0  0

+   -0.9652   -0.0389    0.1450 C   0  0  0

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+   -7.0438   -1.1992    0.0000 H   0  0  0

+   -8.0920    1.6231    0.0000 H   0  0  0

+   -9.4539   -0.9528    0.0000 H   0  0  0

+   -9.9614    1.6557    0.0000 H   0  0  0

+  -11.3066    1.6278    0.0000 H   0  0  0

+  -12.0514    1.0950    0.0000 H   0  0  0

+  -12.2751   -0.3201    0.0000 H   0  0  0

+  -10.8600   -0.5438    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  2  0

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+ 21 42  1  0

+ 21 43  1  0

+ 22 44  1  0

+ 22 45  1  0

+ 22 46  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+94-81-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+   -0.7998   -0.5562   -0.0035 C   0  0  0

+   -1.8672   -1.4418   -0.0016 C   0  0  0

+   -1.0352    0.8112   -0.0034 C   0  0  0

+    0.4752   -1.0271    0.0001 O   0  0  0

+   -3.1625   -0.9611    0.0005 C   0  0  0

+   -1.6143   -2.9274   -0.0012 C   0  0  0

+   -2.3315    1.2878   -0.0013 C   0  0  0

+    1.3367    0.1130   -0.0032 C   0  0  0

+   -3.3952    0.4026    0.0006 C   0  0  0

+    2.7950   -0.3497    0.0007 C   0  0  0

+   -5.0237    1.0042    0.0026 Cl  0  0  0

+    3.7174    0.8710   -0.0028 C   0  0  0

+    5.1538    0.4152    0.0010 C   0  0  0

+    6.1451    1.3202   -0.0012 O   0  0  0

+    5.4132   -0.7649    0.0060 O   0  0  0

+   -0.2359    1.4769    0.0000 H   0  0  0

+   -3.9633   -1.6250    0.0000 H   0  0  0

+   -2.6398   -3.1020    0.0000 H   0  0  0

+   -1.4397   -3.9529    0.0000 H   0  0  0

+   -0.5888   -2.7528    0.0000 H   0  0  0

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+    0.4412    0.6423    0.0000 H   0  0  0

+    2.3703   -1.2993    0.0000 H   0  0  0

+    3.6905   -0.8790    0.0000 H   0  0  0

+    4.1421    1.8206    0.0000 H   0  0  0

+    2.8219    1.4003    0.0000 H   0  0  0

+    6.9133    2.0215    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  4  8  1  0

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+ 10 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+70786-65-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+    0.3369   -0.1327   -0.2728 C   0  0  0

+   -1.0394   -0.0341   -0.5054 N   0  0  0

+    1.0507    0.9772    0.1592 C   0  0  0

+    0.9908   -1.3424   -0.4681 C   0  0  0

+   -1.9113   -0.2996    0.4875 C   0  0  0

+   -1.5161    0.3446   -1.7838 O   0  0  0

+    2.4093    0.8766    0.3878 C   0  0  0

+    0.3442    2.2902    0.3780 C   0  0  0

+    2.3491   -1.4364   -0.2378 C   0  0  0

+   -3.3935   -0.1934    0.2370 C   0  0  0

+   -1.5030   -0.6239    1.5825 O   0  0  0

+    3.0583   -0.3276    0.1869 C   0  0  0

+    0.4377   -2.2012    0.0000 H   0  0  0

+   -2.3159    0.9800    0.0000 H   0  0  0

+    2.9650    1.7337    0.0000 H   0  0  0

+    1.2437    2.7742    0.0000 H   0  0  0

+   -0.1398    3.1897    0.0000 H   0  0  0

+   -0.5553    1.8062    0.0000 H   0  0  0

+    2.8084   -2.3488    0.0000 H   0  0  0

+   -3.3205    0.8254    0.0000 H   0  0  0

+   -4.4123   -0.1204    0.0000 H   0  0  0

+   -3.4665   -1.2122    0.0000 H   0  0  0

+    4.0790   -0.3658    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-28-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+   -2.6683   -0.2219    0.3815 C   0  0  0

+   -3.6905    0.4929   -0.2397 C   0  0  0

+   -1.3789    0.3200    0.4587 N   0  0  0

+   -2.9323   -1.4689    0.9282 C   0  0  0

+   -4.9634   -0.0479   -0.3131 C   0  0  0

+   -3.4390    1.7186   -0.7721 O   0  0  0

+   -0.3244   -0.3817   -0.0018 C   0  0  0

+   -4.2070   -1.9991    0.8558 C   0  0  0

+   -5.2178   -1.2944    0.2293 C   0  0  0

+   -4.6689    2.1876   -1.3284 C   0  0  0

+    1.0418    0.1296    0.1938 C   0  0  0

+   -0.5018   -1.4377   -0.5792 O   0  0  0

+    2.1922   -0.5945   -0.2855 C   0  0  0

+    1.2777    1.3260    0.8389 C   0  0  0

+    3.4012   -0.0444   -0.0585 C   0  0  0

+    3.0035    1.4623    0.8041 S   0  0  0

+    4.7347   -0.5648   -0.4355 N   0  3  0

+    5.7373    0.0654   -0.1504 O   0  0  0

+    4.8295   -1.6232   -1.0308 O   0  5  0

+   -1.2871    1.2872    0.0000 H   0  0  0

+   -2.1846   -2.0893    0.0000 H   0  0  0

+   -5.7157    0.5669    0.0000 H   0  0  0

+   -4.3111   -2.9651    0.0000 H   0  0  0

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+   -4.3227    3.0954    0.0000 H   0  0  0

+   -5.5767    2.5338    0.0000 H   0  0  0

+   -5.0151    1.2798    0.0000 H   0  0  0

+    2.1268   -1.5639    0.0000 H   0  0  0

+    0.6316    2.0516    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7 11  1  0

+  7 12  2  0

+ 11 13  1  0

+ 11 14  2  0

+ 13 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 17 18  2  0

+ 17 19  1  0

+  8  9  2  0

+ 15 16  1  0

+  3 20  1  0

+  4 21  1  0

+  5 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-31-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  9                          1 V2000

+    1.1016   -0.0927   -0.0017 C   0  0  0

+    0.0000   -0.8720   -0.0012 O   0  0  0

+    0.6721    1.3212   -0.0006 C   0  0  0

+    2.2497   -0.4862    0.0016 O   0  0  0

+   -1.1016   -0.0927    0.0001 C   0  0  0

+   -0.6721    1.3213    0.0005 C   0  0  0

+   -2.2497   -0.4861    0.0008 O   0  0  0

+    1.2748    2.1342    0.0000 H   0  0  0

+   -1.2748    2.1343    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  2  0

+  5  6  1  0

+  3  8  1  0

+  6  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+113826-06-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    1.0327   -0.4565   -0.0419 C   0  0  0

+   -0.4332   -1.4334   -0.0829 S   0  0  0

+    1.6452   -0.1795    1.1662 C   0  0  0

+    1.5733    0.0281   -1.2180 C   0  0  0

+   -1.5045   -0.6790    0.6916 O   0  0  0

+   -0.8617   -1.4299   -1.4377 O   0  0  0

+   -0.1457   -2.5934    0.6859 O   0  0  0

+    2.7950    0.5868    1.1984 C   0  0  0

+    2.7235    0.7946   -1.1858 C   0  0  0

+   -1.7911    0.5085   -0.0499 C   0  0  0

+    3.3326    1.0763    0.0224 C   0  0  0

+   -2.8667    1.3171    0.6783 C   0  0  1

+    4.5863    1.9118    0.0575 C   0  0  0

+   -3.1735    2.5886   -0.1156 C   0  0  0

+   -4.0194    1.4376   -0.1576 O   0  0  0

+    2.1052   -1.0091    0.0000 H   0  0  0

+    0.9922    0.7779    0.0000 H   0  0  0

+    3.3790   -0.1607    0.0000 H   0  0  0

+    2.2600    1.6222    0.0000 H   0  0  0

+   -0.8440    0.4545    0.0000 H   0  0  0

+   -1.4651    1.3993    0.0000 H   0  0  0

+   -3.2136    0.4342    0.0000 H   0  0  0

+    5.1124    1.1224    0.0000 H   0  0  0

+    5.3757    2.4379    0.0000 H   0  0  0

+    4.0602    2.7012    0.0000 H   0  0  0

+   -2.3278    3.0184    0.0000 H   0  0  0

+   -3.7872    3.3119    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  2  7  2  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  8 11  1  0

+ 12 10  1  0

+ 11 13  1  0

+ 12 14  1  0

+ 12 15  1  0

+  9 11  2  0

+ 14 15  1  0

+  3 16  1  0

+  4 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104-75-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+    0.9549   -0.1329    0.0216 C   0  0  0

+   -0.3654   -0.8200   -0.3325 C   0  0  0

+    2.1230   -0.9786   -0.4894 C   0  0  0

+    1.0017    1.2496   -0.6322 C   0  0  0

+   -1.5336    0.0256    0.1785 C   0  0  0

+    2.9523   -1.4730    0.6975 C   0  0  0

+    1.4942    2.2346    0.3401 N   0  0  0

+   -2.8539   -0.6615   -0.1756 C   0  0  0

+   -4.0221    0.1841    0.3354 C   0  0  0

+    1.9264    0.3426    0.0000 H   0  0  0

+   -1.1271   -1.5879    0.0000 H   0  0  0

+    0.2759   -1.6910    0.0000 H   0  0  0

+    1.1492   -1.4493    0.0000 H   0  0  0

+    2.0758   -2.0592    0.0000 H   0  0  0

+    0.2830    2.0579    0.0000 H   0  0  0

+   -0.0156    0.8823    0.0000 H   0  0  0

+   -0.7719    0.7935    0.0000 H   0  0  0

+   -2.1749    0.8966    0.0000 H   0  0  0

+    2.3984   -2.4020    0.0000 H   0  0  0

+    3.8813   -2.0269    0.0000 H   0  0  0

+    3.5062   -0.5440    0.0000 H   0  0  0

+    2.5738    2.2994    0.0000 H   0  0  0

+    0.8983    3.1372    0.0000 H   0  0  0

+   -3.6156   -1.4294    0.0000 H   0  0  0

+   -2.2126   -1.5325    0.0000 H   0  0  0

+   -3.3879    1.0602    0.0000 H   0  0  0

+   -4.8982    0.8183    0.0000 H   0  0  0

+   -4.6563   -0.6920    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  8  9  1  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  3 13  1  0

+  3 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  6 20  1  0

+  6 21  1  0

+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+  8 25  1  0

+  9 26  1  0

+  9 27  1  0

+  9 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+119-27-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.7901    0.4162    0.0033 C   0  0  0

+   -1.1569   -0.9215    0.0017 C   0  0  0

+    0.5469    0.7648    0.0028 C   0  0  0

+   -1.8302    1.4694   -0.0005 N   0  3  0

+   -0.1795   -1.9064   -0.0005 C   0  0  0

+   -2.4712   -1.2669    0.0017 O   0  0  0

+    1.5187   -0.2184    0.0006 C   0  0  0

+   -1.5075    2.6439    0.0010 O   0  0  0

+   -3.0086    1.1616   -0.0051 O   0  5  0

+    1.1557   -1.5528   -0.0011 C   0  0  0

+   -2.5230   -2.6950   -0.0002 C   0  0  0

+    2.9503    0.1578   -0.0004 N   0  3  0

+    3.8074   -0.7076   -0.0024 O   0  0  0

+    3.2712    1.3328    0.0006 O   0  5  0

+    0.8215    1.7643    0.0000 H   0  0  0

+   -0.4511   -2.9067    0.0000 H   0  0  0

+    1.8862   -2.2882    0.0000 H   0  0  0

+   -3.5589   -2.6574    0.0000 H   0  0  0

+   -2.5606   -3.7309    0.0000 H   0  0  0

+   -1.4871   -2.7326    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+  7 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+  7 10  1  0

+  3 15  1  0

+  5 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68302-57-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+   -0.8669    0.3515    0.3117 C   0  0  0

+   -0.7793   -1.0516    0.2513 C   0  0  0

+    0.3800    1.1193    0.5168 C   0  0  0

+   -2.0887    1.0013    0.1652 C   0  0  0

+    0.3561   -1.7246    0.4496 O   0  0  0

+   -1.8884   -1.7509    0.0038 N   0  0  0

+    1.6122    0.3305    0.2792 C   0  0  0

+    0.3932    2.2901    0.8495 O   0  0  0

+   -3.2226    0.2199   -0.0728 C   0  0  0

+    1.5018   -1.0662    0.2475 C   0  0  0

+   -3.0663   -1.1794   -0.1579 C   0  0  0

+    2.8376    0.9633    0.0896 C   0  0  0

+   -4.5474    0.8417   -0.2304 C   0  0  0

+    2.6605   -1.8078   -0.0041 C   0  0  0

+   -4.1676   -1.9662   -0.4160 N   0  0  0

+    3.9652    0.2067   -0.1480 C   0  0  0

+   -4.8067    1.6121   -1.3055 O   0  0  0

+   -5.4075    0.6604    0.6090 O   0  0  0

+    3.8671   -1.1758   -0.1977 C   0  0  0

+    5.2983    0.8788   -0.3534 C   0  0  0

+    6.2802    0.4024    0.7189 C   0  0  0

+    5.8420    0.5208   -1.7380 C   0  0  0

+   -2.1475    2.0263    0.0000 H   0  0  0

+    2.8962    1.9883    0.0000 H   0  0  0

+    2.6159   -2.8335    0.0000 H   0  0  0

+   -5.1022   -1.5411    0.0000 H   0  0  0

+   -4.0684   -2.9881    0.0000 H   0  0  0

+   -5.1342    2.5851    0.0000 H   0  0  0

+    4.7261   -1.7381    0.0000 H   0  0  0

+    5.2905    1.9054    0.0000 H   0  0  0

+    5.8320   -0.5213    0.0000 H   0  0  0

+    7.2039   -0.0458    0.0000 H   0  0  0

+    6.7284    1.3261    0.0000 H   0  0  0

+    5.2774   -0.3367    0.0000 H   0  0  0

+    6.6995   -0.0438    0.0000 H   0  0  0

+    6.4066    1.3783    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+  7 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 11 15  1  0

+ 12 16  2  0

+ 13 17  1  0

+ 13 18  2  0

+ 14 19  2  0

+ 16 20  1  0

+ 20 21  1  0

+ 20 22  1  0

+  7 10  2  0

+  9 11  2  0

+ 16 19  1  0

+  4 23  1  0

+ 12 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+ 21 31  1  0

+ 21 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+ 22 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+23031-38-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 44                          1 V2000

+    3.5308    0.2798    0.1154 C   0  0  0

+    2.2443   -0.0577   -0.6408 C   0  0  0

+    2.8279   -1.0569    0.3601 C   0  0  0

+    4.7165    0.0656   -0.7898 C   0  0  0

+    1.0847    0.6678   -0.0083 C   0  0  0

+    3.4894   -2.3164   -0.2030 C   0  0  0

+    2.0935   -1.2358    1.6903 C   0  0  0

+    5.9210    0.3702   -0.3746 C   0  0  0

+   -0.1590    0.1772   -0.1266 O   0  0  0

+    1.2747    1.6912    0.6054 O   0  0  0

+    6.1210    0.9349    1.0082 C   0  0  0

+    7.1067    0.1560   -1.2798 C   0  0  0

+   -1.2763    0.8762    0.4829 C   0  0  0

+   -2.5518    0.1234    0.2047 C   0  0  0

+   -3.6191    0.6030   -0.4545 O   0  0  0

+   -2.8123   -1.1448    0.5697 C   0  0  0

+   -4.5707   -0.3428   -0.5143 C   0  0  0

+   -4.1147   -1.4445    0.1083 C   0  0  0

+   -5.9194   -0.1958   -1.1704 C   0  0  0

+   -6.8905    0.3117   -0.1874 C   0  0  0

+   -7.6650    0.7165    0.5965 C   0  0  0

+    3.4938    1.2305    0.0000 H   0  0  0

+    1.5614   -0.7201    0.0000 H   0  0  0

+    4.7493   -0.8852    0.0000 H   0  0  0

+    2.6471   -2.7588    0.0000 H   0  0  0

+    3.9318   -3.1587    0.0000 H   0  0  0

+    4.3317   -1.8740    0.0000 H   0  0  0

+    1.8683   -0.3114    0.0000 H   0  0  0

+    1.1691   -1.4610    0.0000 H   0  0  0

+    2.3187   -2.1602    0.0000 H   0  0  0

+    7.0178    0.6173    0.0000 H   0  0  0

+    6.4386    1.8317    0.0000 H   0  0  0

+    5.2242    1.2525    0.0000 H   0  0  0

+    6.9376   -0.7803    0.0000 H   0  0  0

+    8.0430   -0.0131    0.0000 H   0  0  0

+    7.2758    1.0923    0.0000 H   0  0  0

+   -0.6500    1.5924    0.0000 H   0  0  0

+   -1.8839    1.6083    0.0000 H   0  0  0

+   -2.1317   -1.8096    0.0000 H   0  0  0

+   -4.5507   -2.2901    0.0000 H   0  0  0

+   -6.6532   -0.8014    0.0000 H   0  0  0

+   -5.6467   -1.1073    0.0000 H   0  0  0

+   -8.5082    1.1572    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+  8 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 14 16  2  0

+ 15 17  1  0

+ 16 18  1  0

+ 17 19  1  0

+ 19 20  1  0

+ 20 21  3  0

+  2  3  1  0

+ 17 18  2  0

+  1 22  1  0

+  2 23  1  0

+  4 24  1  0

+  6 25  1  0

+  6 26  1  0

+  6 27  1  0

+  7 28  1  0

+  7 29  1  0

+  7 30  1  0

+ 11 31  1  0

+ 11 32  1  0

+ 11 33  1  0

+ 12 34  1  0

+ 12 35  1  0

+ 12 36  1  0

+ 13 37  1  0

+ 13 38  1  0

+ 16 39  1  0

+ 18 40  1  0

+ 19 41  1  0

+ 19 42  1  0

+ 21 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+77439-76-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.0100    0.0961   -0.1163 C   0  0  0

+   -1.2320   -0.4133    0.0230 C   0  0  0

+   -0.1790    1.5567   -0.4636 C   0  0  0

+    1.2936   -0.6420    0.0477 C   0  0  0

+   -2.2292    0.6354   -0.2140 C   0  0  0

+   -1.5898   -2.0642    0.4233 Cl  0  0  0

+   -1.6136    1.7977   -0.5009 O   0  0  0

+    0.4126    2.3609    0.5588 O   0  0  0

+    2.2222   -0.5720   -1.4962 Cl  0  0  0

+    2.2574    0.1256    1.3640 Cl  0  0  0

+   -3.4331    0.4784   -0.1600 O   0  0  0

+    0.7807    1.3019    0.0000 H   0  0  0

+    1.0769   -1.6110    0.0000 H   0  0  0

+    1.0010    3.1607    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  2  0

+  5  7  1  0

+  3 12  1  0

+  4 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-56-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    2.2354    0.0000   -0.0005 C   0  0  0

+    0.7284    0.0000   -0.0010 C   0  0  0

+    2.7018    1.3190   -0.0036 F   0  0  0

+    2.7014   -0.6568    1.1435 F   0  0  0

+    2.7021   -0.6623   -1.1410 F   0  0  0

+    0.0376   -1.1972    0.0017 C   0  0  0

+    0.0374    1.1975    0.0017 C   0  0  0

+   -1.3447   -1.1979    0.0017 C   0  0  0

+   -1.3445    1.1981    0.0017 C   0  0  0

+   -2.0367   -0.0001   -0.0009 C   0  0  0

+   -3.7727   -0.0001   -0.0009 Cl  0  0  0

+    0.5564   -2.0950    0.0000 H   0  0  0

+    0.5562    2.0953    0.0000 H   0  0  0

+   -1.8628   -2.0961    0.0000 H   0  0  0

+   -1.8626    2.0963    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  6  8  1  0

+  7  9  2  0

+  8 10  2  0

+ 10 11  1  0

+  9 10  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+144-82-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+   -1.6453   -0.4000    0.0739 C   0  0  0

+   -0.6506   -1.8449    0.2400 S   0  0  0

+   -2.5414   -0.2962   -0.9740 C   0  0  0

+   -1.5320    0.6253    0.9952 C   0  0  0

+    0.7491   -1.5822   -0.6051 N   0  0  0

+   -0.2714   -1.8973    1.6084 O   0  0  0

+   -1.3391   -2.8704   -0.4626 O   0  0  0

+   -3.3226    0.8351   -1.1071 C   0  0  0

+   -2.3100    1.7590    0.8680 C   0  0  0

+    1.5789   -0.5254   -0.2611 C   0  0  0

+   -3.2073    1.8690   -0.1870 C   0  0  0

+    3.1325    0.0007   -0.9792 S   0  0  0

+    1.4464    0.3892    0.6904 N   0  0  0

+   -3.9954    3.0146   -0.3189 N   0  0  0

+    3.3894    1.3889    0.1221 C   0  0  0

+    2.3077    1.2932    0.8681 N   0  0  0

+    4.5183    2.3857    0.1766 C   0  0  0

+   -3.0419   -1.1295    0.0000 H   0  0  0

+   -0.5891    0.8617    0.0000 H   0  0  0

+    1.2533   -2.4133    0.0000 H   0  0  0

+   -4.2653    0.5978    0.0000 H   0  0  0

+   -1.8055    2.5899    0.0000 H   0  0  0

+   -3.5773    3.8922    0.0000 H   0  0  0

+   -4.9645    2.9379    0.0000 H   0  0  0

+    5.1617    1.6570    0.0000 H   0  0  0

+    5.2470    3.0291    0.0000 H   0  0  0

+    3.8749    3.1144    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  2  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  8 11  2  0

+ 10 12  1  0

+ 10 13  2  0

+ 11 14  1  0

+ 12 15  1  0

+ 13 16  1  0

+ 15 17  1  0

+  9 11  1  0

+ 15 16  2  0

+  3 18  1  0

+  4 19  1  0

+  5 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 17 25  1  0

+ 17 26  1  0

+ 17 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+38914-96-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 48                          1 V2000

+   -3.2445    0.5072    0.3715 C   0  0  0

+   -4.1252   -0.5379    0.7147 C   0  0  0

+   -2.0592    0.2113   -0.3517 C   0  0  0

+   -3.5261    1.8366    0.7297 C   0  0  0

+   -3.7799   -1.8445    0.3167 C   0  0  0

+   -5.2852   -0.2902    1.4165 N   0  0  0

+   -1.7732   -1.0400   -0.7077 N   0  0  0

+   -1.1863    1.2659   -0.6890 C   0  0  0

+   -2.6580    2.8259    0.3848 C   0  0  0

+   -2.5757   -2.0587   -0.4047 C   0  0  0

+   -4.6098   -2.9366    0.6231 C   0  0  0

+   -6.3335   -0.0297    0.4209 C   0  0  0

+   -1.4893    2.5386   -0.3204 C   0  0  0

+   -2.2416   -3.3711   -0.7971 C   0  0  0

+   -4.2515   -4.1876    0.2258 C   0  0  0

+   -7.6562    0.2546    1.1355 C   0  0  0

+   -3.0690   -4.4024   -0.4823 C   0  0  0

+   -8.7480    0.5260    0.0986 C   0  0  0

+  -10.0179    0.7990    0.7847 N   0  0  0

+  -11.0178    1.0496   -0.2620 C   0  0  0

+  -12.3722    1.3427    0.3864 C   0  0  0

+  -13.5994    1.6504   -0.8981 Cl  0  0  0

+    9.4818    0.1844   -1.0629 O   0  0  0

+   18.1094    0.3452   -0.3290 Cl  0  0  0

+   26.7370    0.5061    0.4050 Cl  0  0  0

+   -4.4695    2.0833    0.0000 H   0  0  0

+   -5.5046   -1.2403    0.0000 H   0  0  0

+   -0.2366    1.0447    0.0000 H   0  0  0

+   -2.9506    3.7560    0.0000 H   0  0  0

+   -5.5682   -2.7568    0.0000 H   0  0  0

+   -5.6642    0.6794    0.0000 H   0  0  0

+   -6.6228    0.9015    0.0000 H   0  0  0

+   -0.7973    3.2256    0.0000 H   0  0  0

+   -1.2886   -3.5776    0.0000 H   0  0  0

+   -4.9059   -4.9104    0.0000 H   0  0  0

+   -8.3255   -0.4545    0.0000 H   0  0  0

+   -7.3669   -0.6766    0.0000 H   0  0  0

+   -2.7278   -5.3158    0.0000 H   0  0  0

+   -8.0786    1.2350    0.0000 H   0  0  0

+   -9.0373    1.4572    0.0000 H   0  0  0

+  -10.2389   -0.1507    0.0000 H   0  0  0

+  -10.3472    1.7575    0.0000 H   0  0  0

+  -11.3056    1.9812    0.0000 H   0  0  0

+  -13.0428    0.6349    0.0000 H   0  0  0

+  -12.0844    0.4111    0.0000 H   0  0  0

+    8.5067    0.1844    0.0000 H   0  0  0

+   10.4569    0.1844    0.0000 H   0  0  0

+   19.0845    0.3452    0.0000 H   0  0  0

+   27.7121    0.5061    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  8 13  2  0

+ 10 14  1  0

+ 11 15  2  0

+ 12 16  1  0

+ 14 17  2  0

+ 16 18  1  0

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+ 19 20  1  0

+ 20 21  1  0

+ 21 22  1  0

+  7 10  2  0

+  9 13  1  0

+ 15 17  1  0

+  4 26  1  0

+  6 27  1  0

+  8 28  1  0

+  9 29  1  0

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+ 18 40  1  0

+ 19 41  1  0

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+ 21 44  1  0

+ 21 45  1  0

+ 23 46  1  0

+ 23 47  1  0

+ 24 48  1  0

+ 25 49  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2080-32-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 36                          1 V2000

+    1.9379   -0.2203   -0.8196 S   0  0  0

+    0.2519    0.0436   -0.3811 C   0  0  0

+    2.8510    0.0610    0.5330 N   0  0  0

+    2.0553   -1.6119   -1.0821 O   0  0  0

+    2.2672    0.8192   -1.7308 O   0  0  0

+   -0.3413    1.2680   -0.6270 C   0  0  0

+   -0.4770   -0.9764    0.2030 C   0  0  0

+    3.6850    1.2625    0.6169 C   0  0  0

+    2.8249   -0.8917    1.6456 C   0  0  0

+   -1.6630    1.4780   -0.2849 C   0  0  0

+   -1.7987   -0.7729    0.5474 C   0  0  0

+    2.8614    2.4157    1.1937 C   0  0  0

+    3.8351   -2.0104    1.3830 C   0  0  0

+   -2.3960    0.4577    0.3065 C   0  0  0

+   -3.7351    0.6671    0.6543 N   0  0  0

+   -4.6927   -0.1476    0.1690 C   0  0  0

+   -6.1163   -0.0022    0.6414 C   0  0  0

+   -4.4087   -0.9979   -0.6480 O   0  0  0

+    0.2608    2.0791    0.0000 H   0  0  0

+   -0.0848   -1.9073    0.0000 H   0  0  0

+    4.4435    0.5954    0.0000 H   0  0  0

+    4.4345    1.9397    0.0000 H   0  0  0

+    1.8590   -0.5961    0.0000 H   0  0  0

+    2.2826   -1.7439    0.0000 H   0  0  0

+   -2.0518    2.4103    0.0000 H   0  0  0

+   -2.3986   -1.5856    0.0000 H   0  0  0

+    3.6834    3.0028    0.0000 H   0  0  0

+    2.2743    3.2377    0.0000 H   0  0  0

+    2.0394    1.8286    0.0000 H   0  0  0

+    3.0854   -2.6874    0.0000 H   0  0  0

+    4.5121   -2.7601    0.0000 H   0  0  0

+    4.5848   -1.3334    0.0000 H   0  0  0

+   -4.0093    1.6393    0.0000 H   0  0  0

+   -6.0137    1.0027    0.0000 H   0  0  0

+   -7.1212    0.1004    0.0000 H   0  0  0

+   -6.2189   -1.0071    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  2  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  6 10  1  0

+  7 11  2  0

+  8 12  1  0

+  9 13  1  0

+ 10 14  2  0

+ 14 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+ 16 18  2  0

+ 11 14  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 15 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+533-31-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+    0.7469    0.7253   -0.0505 C   0  0  0

+    0.4642   -0.6382   -0.0606 C   0  0  0

+    2.1025    0.8898   -0.0872 O   0  0  0

+   -0.2878    1.6452   -0.0035 C   0  0  0

+   -0.8516   -1.0704   -0.0287 C   0  0  0

+    1.6414   -1.3278   -0.1037 O   0  0  0

+    2.6546   -0.3846    0.2924 C   0  0  0

+   -1.5996    1.2116    0.0336 C   0  0  0

+   -1.8840   -0.1458    0.0129 C   0  0  0

+   -3.1755   -0.5702    0.0441 O   0  0  0

+   -0.0777    2.6621    0.0000 H   0  0  0

+   -1.0645   -2.0867    0.0000 H   0  0  0

+    3.2714   -1.2199    0.0000 H   0  0  0

+    3.5545    0.1335    0.0000 H   0  0  0

+   -2.3740    1.9033    0.0000 H   0  0  0

+   -4.1620   -0.8944    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  9 10  1  0

+  6  7  1  0

+  8  9  1  0

+  4 11  1  0

+  5 12  1  0

+  7 13  1  0

+  7 14  1  0

+  8 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+203-64-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 28                          1 V2000

+    0.7152    0.0889   -0.0020 C   0  0  0

+   -0.7152    0.0889   -0.0013 C   0  0  0

+    1.2150    1.3765   -0.0005 C   0  0  0

+    1.4333   -1.1090    0.0014 C   0  0  0

+   -1.2150    1.3765    0.0007 C   0  0  0

+   -1.4333   -1.1090   -0.0021 C   0  0  0

+    0.0000    2.2797    0.0010 C   0  0  0

+    2.5730    1.4690   -0.0004 C   0  0  0

+    0.6827   -2.3058    0.0057 C   0  0  0

+    2.8254   -0.9646    0.0010 C   0  0  0

+   -2.5729    1.4691    0.0017 C   0  0  0

+   -0.6828   -2.3058   -0.0037 C   0  0  0

+   -2.8254   -0.9646   -0.0007 C   0  0  0

+    3.3455    0.3050   -0.0017 C   0  0  0

+   -3.3455    0.3050    0.0008 C   0  0  0

+    0.7038    3.0557    0.0000 H   0  0  0

+   -0.7038    3.0557    0.0000 H   0  0  0

+    3.0366    2.4085    0.0000 H   0  0  0

+    1.1898   -3.2225    0.0000 H   0  0  0

+    3.4533   -1.8032    0.0000 H   0  0  0

+   -3.0365    2.4086    0.0000 H   0  0  0

+   -1.1900   -3.2225    0.0000 H   0  0  0

+   -3.4533   -1.8032    0.0000 H   0  0  0

+    4.3880    0.4081    0.0000 H   0  0  0

+   -4.3880    0.4081    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  6 12  2  0

+  6 13  1  0

+  8 14  1  0

+ 11 15  1  0

+  5  7  1  0

+  9 12  1  0

+ 10 14  2  0

+ 13 15  2  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+765-34-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  9                          1 V2000

+   -0.3800   -0.3396   -0.6131 C   0  0  0

+   -1.5223   -0.5124    0.3900 C   0  0  0

+   -1.0422    0.7731   -0.0087 O   0  0  0

+    0.9371   -0.5771    0.0796 C   0  0  0

+    1.7667    0.2996    0.1164 O   0  0  0

+   -0.3937   -1.3106    0.0000 H   0  0  0

+   -2.4763   -0.3307    0.0000 H   0  0  0

+   -1.5408   -1.4834    0.0000 H   0  0  0

+    1.2401   -1.4998    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  2  0

+  2  3  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  4  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10143-23-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    0.8382   -0.3179   -0.2454 C   0  0  0

+   -0.6113   -0.3732    0.2410 C   0  0  0

+    1.5016    0.9597    0.2728 C   0  0  0

+    1.5993   -1.5368    0.2799 C   0  0  0

+   -1.3723    0.8458   -0.2842 C   0  0  0

+   -1.2748   -1.6507   -0.2772 C   0  0  0

+    2.9512    1.0150   -0.2136 C   0  0  0

+   -2.7262    0.7942    0.1701 O   0  0  0

+    1.9170   -0.2751    0.0000 H   0  0  0

+   -1.6901   -0.4159    0.0000 H   0  0  0

+    1.6461    2.0296    0.0000 H   0  0  0

+    0.4723    1.2855    0.0000 H   0  0  0

+    0.6835   -2.1086    0.0000 H   0  0  0

+    2.1711   -2.4526    0.0000 H   0  0  0

+    2.5151   -0.9650    0.0000 H   0  0  0

+   -0.3716    1.2510    0.0000 H   0  0  0

+   -1.5989    1.9014    0.0000 H   0  0  0

+   -2.2329   -1.1531    0.0000 H   0  0  0

+   -1.7724   -2.6088    0.0000 H   0  0  0

+   -0.3167   -2.1483    0.0000 H   0  0  0

+    2.9924   -0.0639    0.0000 H   0  0  0

+    4.0301    1.0562    0.0000 H   0  0  0

+    2.9100    2.0939    0.0000 H   0  0  0

+   -3.8051    0.7531    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  1  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+101-14-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+   -3.1542    0.1805    0.0532 C   0  0  0

+   -3.2978   -1.1433    0.4516 C   0  0  0

+   -2.0868    0.5482   -0.7441 C   0  0  0

+   -4.3179    1.3690    0.5502 Cl  0  0  0

+   -2.3676   -2.0917    0.0468 C   0  0  0

+   -4.3755   -1.5190    1.2581 N   0  0  0

+   -1.1629   -0.3993   -1.1449 C   0  0  0

+   -1.3033   -1.7171   -0.7499 C   0  0  0

+   -0.0002    0.0051   -2.0141 C   0  0  0

+    1.1628    0.4052   -1.1433 C   0  0  0

+    2.0868   -0.5443   -0.7476 C   0  0  0

+    1.3065    1.7221   -0.7464 C   0  0  0

+    3.1548   -0.1805    0.0507 C   0  0  0

+    2.3713    2.0928    0.0513 C   0  0  0

+    3.2988    1.1413    0.4554 C   0  0  0

+    4.3144   -1.3730    0.5477 Cl  0  0  0

+    4.3773    1.5131    1.2626 N   0  0  0

+   -1.8574    1.5144    0.0000 H   0  0  0

+   -2.5924   -3.0590    0.0000 H   0  0  0

+   -5.1274   -0.8704    0.0000 H   0  0  0

+   -4.5613   -2.4945    0.0000 H   0  0  0

+   -0.5245   -2.3332    0.0000 H   0  0  0

+    0.1884    0.9801    0.0000 H   0  0  0

+   -0.7509    0.6551    0.0000 H   0  0  0

+    1.8552   -1.5100    0.0000 H   0  0  0

+    0.5295    2.3405    0.0000 H   0  0  0

+    2.5992    3.0593    0.0000 H   0  0  0

+    5.1270    0.8619    0.0000 H   0  0  0

+    4.5664    2.4880    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

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+ 15 17  1  0

+  7  8  1  0

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+  3 18  1  0

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+  6 21  1  0

+  8 22  1  0

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+  9 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1918-13-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.0000    0.1915    0.1211 C   0  0  0

+   -1.2082    0.8840   -0.0002 C   0  0  0

+    1.2091    0.8832   -0.0002 C   0  0  0

+   -0.0006   -1.2603    0.3818 C   0  0  0

+   -1.1992    2.2442   -0.2386 C   0  0  0

+   -2.7159    0.0365    0.1491 Cl  0  0  0

+    1.2012    2.2430   -0.2386 C   0  0  0

+    2.7161    0.0344    0.1490 Cl  0  0  0

+   -0.0005   -1.7172    1.6498 N   0  0  0

+   -0.0013   -2.3648   -0.9262 S   0  0  0

+    0.0011    2.9212   -0.3574 C   0  0  0

+   -2.0902    2.7686    0.0000 H   0  0  0

+    2.0926    2.7666    0.0000 H   0  0  0

+   -0.8957   -2.2343    0.0000 H   0  0  0

+    0.8950   -2.2339    0.0000 H   0  0  0

+    0.0015    3.9551    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  7 11  1  0

+  5 12  1  0

+  7 13  1  0

+  9 14  1  0

+  9 15  1  0

+ 11 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3237-50-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -1.0095    0.0000    0.0000 C   0  0  0

+   -0.2081   -1.2881   -0.0002 C   0  0  0

+   -0.2081    1.2881    0.0002 C   0  0  0

+   -1.8512    0.0002   -1.1548 O   0  0  0

+   -1.8513   -0.0002    1.1547 O   0  0  0

+    1.1379   -1.1855   -0.0001 N   0  0  0

+   -0.7562   -2.3695    0.0001 O   0  0  0

+    1.1379    1.1855    0.0002 N   0  0  0

+   -0.7562    2.3695   -0.0001 O   0  0  0

+    1.7580    0.0000    0.0000 C   0  0  0

+    2.9728    0.0000    0.0000 O   0  0  0

+   -2.8546    0.0004    0.0000 H   0  0  0

+   -2.8547   -0.0004    0.0000 H   0  0  0

+    1.6899   -2.0235    0.0000 H   0  0  0

+    1.6899    2.0235    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  8  1  0

+  3  9  2  0

+  6 10  1  0

+ 10 11  2  0

+  8 10  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+584-08-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  5                          1 V2000

+   -7.9635    0.0354    0.0556 C   0  0  0

+   -8.7330   -0.9140    0.5935 O   0  0  0

+   -6.8716   -0.3020   -0.6350 O   0  0  0

+   -8.2889    1.3219    0.2036 O   0  0  0

+    1.7869   -0.1185   -0.2349 K   0  3  0

+   10.4366    0.0643    0.1515 K   0  3  0

+   -5.9959   -0.5726    0.0000 H   0  0  0

+   -8.5137    2.2105    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  3  7  1  0

+  4  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3101-60-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+    3.5729    0.3832   -0.0531 C   0  0  0

+    2.1174   -0.0045   -0.0057 C   0  0  0

+    3.6984    1.9054    0.0375 C   0  0  0

+    4.3106   -0.2602    1.1228 C   0  0  0

+    4.1873   -0.1018   -1.3676 C   0  0  0

+    1.7556   -1.3375   -0.0725 C   0  0  0

+    1.1464    0.9727    0.1103 C   0  0  0

+    0.4223   -1.6955   -0.0289 C   0  0  0

+   -0.1887    0.6198    0.1544 C   0  0  0

+   -0.5545   -0.7163    0.0822 C   0  0  0

+   -1.8670   -1.0659    0.1254 O   0  0  0

+   -2.6140    0.1469    0.2399 C   0  0  0

+   -4.1082   -0.1776    0.2937 C   0  0  0

+   -4.9080    1.1210    0.4163 C   0  0  0

+   -4.7667    0.4236   -0.8230 O   0  0  0

+    4.7307    1.8203    0.0000 H   0  0  0

+    3.7835    2.9377    0.0000 H   0  0  0

+    2.6661    1.9905    0.0000 H   0  0  0

+    3.6298   -1.0408    0.0000 H   0  0  0

+    5.0912   -0.9410    0.0000 H   0  0  0

+    4.9914    0.5204    0.0000 H   0  0  0

+    3.5455   -0.9148    0.0000 H   0  0  0

+    5.0003   -0.7436    0.0000 H   0  0  0

+    4.8291    0.7112    0.0000 H   0  0  0

+    2.4870   -2.0709    0.0000 H   0  0  0

+    1.4178    1.9723    0.0000 H   0  0  0

+    0.1539   -2.6959    0.0000 H   0  0  0

+   -0.9179    1.3555    0.0000 H   0  0  0

+   -1.6765    0.5875    0.0000 H   0  0  0

+   -2.9463    1.1280    0.0000 H   0  0  0

+   -4.3775   -1.1778    0.0000 H   0  0  0

+   -4.3125    1.9685    0.0000 H   0  0  0

+   -5.9218    1.3332    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  6  8  2  0

+  7  9  1  0

+  8 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+ 13 15  1  0

+  9 10  2  0

+ 14 15  1  0

+  3 16  1  0

+  3 17  1  0

+  3 18  1  0

+  4 19  1  0

+  4 20  1  0

+  4 21  1  0

+  5 22  1  0

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+  6 25  1  0

+  7 26  1  0

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+  9 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 14 32  1  0

+ 14 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75965-74-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.5335    0.0288    0.0023 C   0  0  0

+   -0.9199   -0.0846    0.0014 C   0  0  0

+    1.1221    1.2964    0.0008 C   0  0  0

+    1.6402   -0.9256   -0.0012 C   0  0  0

+   -1.6909    1.1037   -0.0010 C   0  0  0

+   -1.5618   -1.3277    0.0024 C   0  0  0

+    2.4587    1.1158    0.0017 O   0  0  0

+    0.3133    2.4387   -0.0015 C   0  0  0

+    2.7656   -0.1920    0.0016 C   0  0  0

+   -3.0915    1.0137   -0.0019 C   0  0  0

+   -1.0396    2.3528   -0.0020 C   0  0  0

+   -2.9228   -1.3902    0.0011 C   0  0  0

+    4.1398   -0.7430   -0.0004 N   0  3  0

+   -3.6926   -0.2248   -0.0004 C   0  0  0

+    5.0976    0.0095    0.0025 O   0  0  0

+    4.3126   -1.9486   -0.0048 O   0  5  0

+   -5.0488   -0.3144   -0.0009 O   0  0  0

+   -5.3708   -1.7066    0.0009 C   0  0  0

+    1.5701   -1.9711    0.0000 H   0  0  0

+   -0.9963   -2.2099    0.0000 H   0  0  0

+    0.7650    3.3842    0.0000 H   0  0  0

+   -3.6758    1.8835    0.0000 H   0  0  0

+   -1.6110    3.2311    0.0000 H   0  0  0

+   -3.3979   -2.3242    0.0000 H   0  0  0

+   -6.3917   -1.4705    0.0000 H   0  0  0

+   -5.6069   -2.7275    0.0000 H   0  0  0

+   -4.3499   -1.9427    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  9 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 13 16  1  0

+ 14 17  1  0

+ 17 18  1  0

+  7  9  1  0

+  8 11  2  0

+ 12 14  1  0

+  4 19  1  0

+  6 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 18 25  1  0

+ 18 26  1  0

+ 18 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-88-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+   -0.4928    0.2259    0.0029 C   0  0  0

+    0.5644   -0.8481    0.0027 C   0  0  0

+   -0.1433    1.4901    0.0005 C   0  0  0

+   -2.1731   -0.2101   -0.0011 Cl  0  0  0

+    2.1974   -0.0839   -0.0010 Cl  0  0  0

+   -0.3932   -1.5978    0.0000 H   0  0  0

+    1.2011   -1.8843    0.0000 H   0  0  0

+    1.0338    1.7955    0.0000 H   0  0  0

+   -0.9964    2.3568    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5598-53-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 15                          1 V2000

+   -3.8367   -0.8615   -0.7026 C   0  0  1

+   -5.2974   -0.5587   -0.3625 C   0  0  0

+   -2.9594   -0.4726    0.4593 C   0  0  0

+   -3.6843   -2.2975   -0.9722 N   0  0  0

+   -5.4844    0.9310   -0.2322 C   0  0  0

+   -2.8983   -1.1917    1.4472 O   0  0  0

+   -2.3083    0.5623    0.4148 O   0  0  0

+   -6.5483    1.3810    0.1707 O   0  0  0

+   -4.5722    1.6904   -0.5293 O   0  0  0

+    7.0725   -0.0564    0.1862 Na  0  3  0

+   15.7183    0.2593   -0.2023 Na  0  3  0

+   -3.9327    0.0370    0.0000 H   0  0  0

+   -6.2009   -0.5724    0.0000 H   0  0  0

+   -5.3828   -1.4583    0.0000 H   0  0  0

+   -4.4148   -2.8294    0.0000 H   0  0  0

+   -2.8584   -2.6642    0.0000 H   0  0  0

+   -1.8271    1.3271    0.0000 H   0  0  0

+   -3.8777    2.2685    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  5  8  2  0

+  5  9  1  0

+  1 12  1  0

+  2 13  1  0

+  2 14  1  0

+  4 15  1  0

+  4 16  1  0

+  7 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4655-34-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    0.5254   -0.3232   -0.1182 C   0  0  0

+   -0.5643    0.4627   -0.0096 O   0  0  0

+    1.8666    0.2527    0.0521 C   0  0  0

+    0.3985   -1.5091   -0.3520 O   0  0  0

+   -1.8895   -0.1063   -0.1779 C   0  0  0

+    2.0237    1.7219    0.3481 C   0  0  0

+    2.9425   -0.5233   -0.0551 C   0  0  0

+   -2.4150   -0.5846    1.1771 C   0  0  0

+   -2.8329    0.9568   -0.7443 C   0  0  0

+   -1.3283   -0.9781    0.0000 H   0  0  0

+    3.0546    1.6117    0.0000 H   0  0  0

+    2.1339    2.7528    0.0000 H   0  0  0

+    0.9928    1.8321    0.0000 H   0  0  0

+    2.8377   -1.5548    0.0000 H   0  0  0

+    3.8882   -0.0983    0.0000 H   0  0  0

+   -3.1129    0.1822    0.0000 H   0  0  0

+   -3.1818   -1.2825    0.0000 H   0  0  0

+   -1.7171   -1.3514    0.0000 H   0  0  0

+   -2.0574    1.6450    0.0000 H   0  0  0

+   -3.5211    1.7323    0.0000 H   0  0  0

+   -3.6084    0.2686    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+58957-92-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 63 67                          1 V2000

+    0.1441   -0.7548   -0.0177 C   0  0  0

+   -0.4953   -1.8673    0.4676 C   0  0  0

+    1.6320   -0.7125   -0.2543 C   0  0  2

+   -0.5890    0.4007   -0.3201 C   0  0  0

+   -1.8837   -1.8522    0.6586 C   0  0  0

+    0.2393   -3.1347    0.8224 C   0  0  0

+    2.3305   -1.8380    0.5054 C   0  0  0

+    2.1441    0.5449    0.1913 O   0  0  0

+   -1.9699    0.4317   -0.1361 C   0  0  0

+    0.0509    1.4979   -0.7950 O   0  0  0

+   -2.6270   -0.7111    0.3633 C   0  0  0

+   -2.5089   -2.9572    1.1350 O   0  0  0

+    1.6213   -3.1562    0.1733 C   0  0  2

+    3.0796    0.9832   -0.7960 C   0  0  1

+   -2.7402    1.6462   -0.4548 C   0  0  0

+   -4.0861   -0.6942    0.5647 C   0  0  0

+    1.4786   -3.2938   -1.3206 C   0  0  0

+    2.3779   -4.2539    0.6878 O   0  0  0

+    3.1453    2.5122   -0.7933 C   0  0  0

+    4.3672    0.4438   -0.5036 O   0  0  0

+   -4.2047    1.6624   -0.2565 C   0  0  0

+   -2.1723    2.6333   -0.8804 O   0  0  0

+   -4.8595    0.5245    0.2468 C   0  0  0

+   -4.6533   -1.6813    0.9913 O   0  0  0

+    2.6262   -3.8227   -2.1416 C   0  0  0

+    0.4445   -2.9802   -1.8598 O   0  0  0

+    3.5686    2.9914    0.5998 C   0  0  1

+    4.6744    0.7700    0.8505 C   0  0  2

+   -4.9409    2.8053   -0.5567 C   0  0  0

+   -6.2388    0.5497    0.4340 C   0  0  0

+    4.8706    2.2815    0.9880 C   0  0  1

+    3.7922    4.4430    0.5713 N   0  0  0

+    5.9568    0.0489    1.2704 C   0  0  0

+   -6.3113    2.8119   -0.3678 C   0  0  0

+   -6.9546    1.6948    0.1338 C   0  0  0

+    5.9222    2.7063    0.1186 O   0  0  0

+    2.6489   -0.6265    0.0000 H   0  0  0

+   -0.7211   -3.4798    0.0000 H   0  0  0

+    0.4066   -4.1414    0.0000 H   0  0  0

+    3.1320   -2.4697    0.0000 H   0  0  0

+    3.0914   -1.1579    0.0000 H   0  0  0

+    0.5650    2.3794    0.0000 H   0  0  0

+   -3.0114   -3.8454    0.0000 H   0  0  0

+    3.1007   -0.0371    0.0000 H   0  0  0

+    2.9570   -5.0941    0.0000 H   0  0  0

+    2.6114    3.3819    0.0000 H   0  0  0

+    2.1575    2.2560    0.0000 H   0  0  0

+    2.1991   -4.7495    0.0000 H   0  0  0

+    3.5530   -4.2498    0.0000 H   0  0  0

+    3.0533   -2.8959    0.0000 H   0  0  0

+    2.6445    3.4244    0.0000 H   0  0  0

+    3.7521    1.2067    0.0000 H   0  0  0

+   -4.4501    3.7000    0.0000 H   0  0  0

+   -6.7416   -0.3383    0.0000 H   0  0  0

+    4.9294    3.3003    0.0000 H   0  0  0

+    4.7434    4.8128    0.0000 H   0  0  0

+    2.9964    5.0818    0.0000 H   0  0  0

+    5.4566   -0.8406    0.0000 H   0  0  0

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+   -7.9749    1.6763    0.0000 H   0  0  0

+    6.8684    3.0885    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  5  2  0

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+ 21 23  2  0

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+ 33 58  1  0

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+ 33 60  1  0

+ 34 61  1  0

+ 35 62  1  0

+ 36 63  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10353-53-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.3159   -0.0889   -0.5638 C   0  0  0

+   -2.4902   -0.7860    0.1260 C   0  0  0

+   -2.2919    0.6275    0.1953 O   0  0  0

+   -0.0499   -0.2713    0.2758 C   0  0  0

+    1.1244    0.4258   -0.4141 C   0  0  0

+    2.3713    0.2461    0.4130 C   0  0  0

+    3.4137   -0.3616   -0.0971 C   0  0  0

+   -0.9528    0.7990    0.0000 H   0  0  0

+   -3.4460   -0.8681    0.0000 H   0  0  0

+   -2.1969   -1.6994    0.0000 H   0  0  0

+   -0.4589   -1.1391    0.0000 H   0  0  0

+    0.6600   -0.9165    0.0000 H   0  0  0

+    1.5334    1.2935    0.0000 H   0  0  0

+    0.4145    1.0711    0.0000 H   0  0  0

+    2.6871    1.1519    0.0000 H   0  0  0

+    3.4097   -1.3209    0.0000 H   0  0  0

+    4.2465    0.1145    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  6  7  2  0

+  2  3  1  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78533-30-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+    0.3472    0.9534   -0.1591 C   0  0  0

+   -0.6171    0.0216   -0.5049 C   0  0  0

+    1.7786    0.6371   -0.2709 C   0  0  0

+   -0.0420    2.2804    0.3214 C   0  0  0

+   -1.9710    0.3513   -0.3879 C   0  0  0

+   -0.2096   -1.3403   -1.0052 C   0  0  0

+    2.7305    1.6132    0.0911 C   0  0  0

+    2.2050   -0.6109   -0.7281 C   0  0  0

+   -1.3863    2.6161    0.4339 C   0  0  0

+    0.9980    3.2438    0.6793 C   0  0  0

+   -2.3635    1.6759    0.0983 C   0  0  0

+   -2.9791   -0.5715   -0.7312 C   0  0  0

+   -0.0374   -2.5729    0.5167 Br  0  0  0

+    2.3010    2.9225    0.5720 C   0  0  0

+    4.0953    1.3103   -0.0162 C   0  0  0

+    3.5521   -0.8784   -0.8219 C   0  0  0

+   -3.7360    1.9798    0.2053 C   0  0  0

+   -4.2846   -0.2158   -0.6050 C   0  0  0

+    4.4886    0.0838   -0.4661 C   0  0  0

+   -4.6585    1.0447   -0.1422 C   0  0  0

+    0.7587   -1.6765    0.0000 H   0  0  0

+    0.5308   -0.6314    0.0000 H   0  0  0

+    1.5301   -1.3823    0.0000 H   0  0  0

+   -1.6505    3.6065    0.0000 H   0  0  0

+    0.7417    4.2363    0.0000 H   0  0  0

+   -2.7378   -1.5677    0.0000 H   0  0  0

+    2.9980    3.6740    0.0000 H   0  0  0

+    4.7860    2.0676    0.0000 H   0  0  0

+    3.8564   -1.8572    0.0000 H   0  0  0

+   -4.0263    2.9628    0.0000 H   0  0  0

+   -5.0012   -0.9486    0.0000 H   0  0  0

+    5.4864   -0.1507    0.0000 H   0  0  0

+   -5.6529    1.2934    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

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+  6 13  1  0

+  7 14  1  0

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+  8 16  2  0

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+ 15 19  2  0

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+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+132929-89-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    0.5950   -0.6433   -0.0479 C   0  0  0

+   -0.8019   -0.8052   -0.0162 C   0  0  0

+    1.1514    0.6565   -0.0862 C   0  0  0

+    1.4353   -1.7810   -0.0471 C   0  0  0

+   -1.6430    0.3308   -0.0214 C   0  0  0

+   -1.3597   -2.1040    0.0202 C   0  0  0

+    2.5359    0.8032   -0.1187 C   0  0  0

+    0.2573    1.8115   -0.0902 C   0  0  0

+    2.8180   -1.6085   -0.0777 C   0  0  0

+    0.8303   -3.1102   -0.0147 C   0  0  0

+   -3.0292    0.1479    0.0104 C   0  0  0

+   -1.0822    1.6309   -0.0593 C   0  0  0

+   -0.5148   -3.2409    0.0258 C   0  0  0

+   -2.7505   -2.2432    0.0509 C   0  0  0

+    3.3594   -0.3244   -0.1105 C   0  0  0

+    3.1595    2.1736   -0.1646 C   0  0  0

+   -3.5613   -1.1254    0.0459 C   0  0  0

+   -3.9290    1.3237    0.0066 N   0  3  0

+    4.8271   -0.1367   -0.1435 C   0  0  0

+    4.4660    2.1752    0.6264 C   0  0  0

+   -4.8483    1.3896    0.8028 O   0  0  0

+   -3.7498    2.2250   -0.7928 O   0  5  0

+    5.3452    1.0336    0.1974 C   0  0  0

+    0.6550    2.7818    0.0000 H   0  0  0

+    3.4509   -2.4446    0.0000 H   0  0  0

+    1.4398   -3.9635    0.0000 H   0  0  0

+   -1.7158    2.4665    0.0000 H   0  0  0

+   -0.9399   -4.1995    0.0000 H   0  0  0

+   -3.1798   -3.2000    0.0000 H   0  0  0

+    3.3074    3.2118    0.0000 H   0  0  0

+    2.1529    2.4677    0.0000 H   0  0  0

+   -4.6029   -1.2466    0.0000 H   0  0  0

+    5.4539   -0.9774    0.0000 H   0  0  0

+    5.4157    2.6199    0.0000 H   0  0  0

+    4.2376    3.1987    0.0000 H   0  0  0

+    6.3864    1.1589    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

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+ 11 17  2  0

+ 11 18  1  0

+ 15 19  1  0

+ 16 20  1  0

+ 18 21  2  0

+ 18 22  1  0

+ 19 23  2  0

+  8 12  2  0

+  9 15  1  0

+ 10 13  2  0

+ 14 17  1  0

+ 20 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+25074-67-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 23                          1 V2000

+   -0.2268   -0.6070   -0.0009 C   0  0  0

+   -1.6992   -0.5130   -0.0006 C   0  0  0

+    0.2378    0.7155    0.0003 C   0  0  0

+    0.6741   -1.6668    0.0029 C   0  0  0

+   -1.9920    0.8578    0.0008 C   0  0  0

+   -2.7278   -1.4492   -0.0013 C   0  0  0

+   -0.8287    1.5452    0.0013 O   0  0  0

+    1.6071    0.9530    0.0003 C   0  0  0

+    2.0293   -1.4129    0.0018 C   0  0  0

+   -3.3202    1.2671    0.0006 C   0  0  0

+   -4.0397   -1.0242   -0.0007 C   0  0  0

+    2.4926   -0.1055   -0.0009 C   0  0  0

+   -4.3322    0.3304   -0.0011 C   0  0  0

+    4.2012    0.2020   -0.0009 Cl  0  0  0

+    0.3263   -2.6483    0.0000 H   0  0  0

+   -2.5081   -2.4671    0.0000 H   0  0  0

+    1.9653    1.9307    0.0000 H   0  0  0

+    2.7063   -2.2041    0.0000 H   0  0  0

+   -3.5514    2.2824    0.0000 H   0  0  0

+   -4.8121   -1.7226    0.0000 H   0  0  0

+   -5.3252    0.6438    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

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+  9 12  1  0

+ 11 13  1  0

+  4 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 13 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4238-71-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+    0.3147   -0.0512   -1.4434 C   0  0  0

+   -0.9655   -0.0205   -0.6489 C   0  0  0

+    1.4582   -0.0365   -0.5277 N   0  0  0

+   -1.5431    1.1901   -0.3155 C   0  0  0

+   -1.5652   -1.2034   -0.2583 C   0  0  0

+    2.0834   -1.1297    0.0085 C   0  0  0

+    2.0959    1.0580   -0.0596 C   0  0  0

+   -2.7175    1.2183    0.4134 C   0  0  0

+   -2.7393   -1.1752    0.4704 C   0  0  0

+    3.0776   -0.6659    0.7895 C   0  0  0

+    3.0621    0.6739    0.7291 N   0  0  0

+   -3.3140    0.0359    0.8088 C   0  0  0

+   -0.1699   -0.8683    0.0000 H   0  0  0

+    0.7902   -0.8737    0.0000 H   0  0  0

+   -1.0266    1.9875    0.0000 H   0  0  0

+   -1.0777   -2.0189    0.0000 H   0  0  0

+    1.7959   -2.0352    0.0000 H   0  0  0

+    1.7859    1.9560    0.0000 H   0  0  0

+   -3.2058    2.0333    0.0000 H   0  0  0

+   -3.2567   -1.9720    0.0000 H   0  0  0

+    3.8818   -1.1716    0.0000 H   0  0  0

+   -4.2640    0.0474    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  2  0

+  5  2  1  0

+  6  3  1  0

+  7  3  1  0

+  8  4  1  0

+  9  5  2  0

+ 10  6  2  0

+ 11  7  2  0

+ 12  8  2  0

+ 10 11  1  0

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+  1 13  1  0

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+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7786-61-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.9870   -0.3353   -0.0029 C   0  0  0

+   -0.2503   -0.9527   -0.0032 C   0  0  0

+    1.0714    1.0549   -0.0004 C   0  0  0

+    2.1214   -1.0854    0.0005 O   0  0  0

+   -1.4124   -0.1800   -0.0009 C   0  0  0

+   -0.0837    1.8227    0.0014 C   0  0  0

+    2.2886    1.6607   -0.0001 O   0  0  0

+    1.7113   -2.4543    0.0032 C   0  0  0

+   -1.3209    1.2127    0.0016 C   0  0  0

+   -2.7371   -0.8349   -0.0007 C   0  0  0

+   -3.8404   -0.0994    0.0014 C   0  0  0

+   -0.3147   -1.9910    0.0000 H   0  0  0

+   -0.0169    2.8608    0.0000 H   0  0  0

+    3.2199    2.1242    0.0000 H   0  0  0

+    0.7148   -2.1558    0.0000 H   0  0  0

+    1.4128   -3.4508    0.0000 H   0  0  0

+    2.7078   -2.7528    0.0000 H   0  0  0

+   -2.1858    1.7907    0.0000 H   0  0  0

+   -2.8041   -1.8730    0.0000 H   0  0  0

+   -3.7735    0.9387    0.0000 H   0  0  0

+   -4.7729   -0.5605    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100924-64-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+   -0.9737    0.6036   -0.0093 C   0  0  0

+   -2.3594    0.3568    0.0068 C   0  0  0

+   -0.5114    1.9928   -0.0087 C   0  0  0

+   -0.0635   -0.4678   -0.0198 C   0  0  0

+   -2.8215   -1.0324    0.0068 C   0  0  0

+   -3.2693    1.4284    0.0230 C   0  0  0

+   -1.4720    3.0306    0.0078 C   0  0  0

+    0.8500    2.3092   -0.0236 C   0  0  0

+   -0.4854   -1.7530   -0.0139 C   0  0  0

+    1.4153   -0.1780   -0.0375 C   0  0  0

+   -1.8607   -2.0701   -0.0096 C   0  0  0

+   -4.1828   -1.3493    0.0231 C   0  0  0

+   -2.8471    2.7136    0.0239 C   0  0  0

+   -1.0369    4.3649    0.0086 C   0  0  0

+    1.2397    3.6171   -0.0220 C   0  0  0

+    2.1417   -1.4086   -0.0458 O   0  0  0

+   -2.2954   -3.4045   -0.0095 C   0  0  0

+   -4.5721   -2.6573    0.0230 C   0  0  0

+    0.2978    4.6407   -0.0065 C   0  0  0

+    3.6199   -1.0466   -0.0635 S   0  0  0

+   -3.6301   -3.6807    0.0061 C   0  0  0

+    4.0792   -0.9380    1.3835 O   0  0  0

+    4.2889   -2.1813   -0.5967 O   0  0  0

+    3.6885    0.2713   -0.5903 O   0  0  0

+   -4.3023    1.2262    0.0000 H   0  0  0

+    1.5711    1.5425    0.0000 H   0  0  0

+    0.2244   -2.5302    0.0000 H   0  0  0

+    2.3764    0.2512    0.0000 H   0  0  0

+    1.0975    0.8254    0.0000 H   0  0  0

+   -4.9042   -0.5828    0.0000 H   0  0  0

+   -3.5568    3.4909    0.0000 H   0  0  0

+   -1.7386    5.1495    0.0000 H   0  0  0

+    2.2652    3.8541    0.0000 H   0  0  0

+   -1.5935   -4.1889    0.0000 H   0  0  0

+   -5.5976   -2.8946    0.0000 H   0  0  0

+    0.6205    5.6426    0.0000 H   0  0  0

+   -3.9526   -4.6827    0.0000 H   0  0  0

+    5.1035   -0.6958    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

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+ 20 22  1  0

+ 20 23  2  0

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+  7 13  1  0

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+ 15 19  1  0

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+  6 25  1  0

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+ 15 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2425-85-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+    2.7924   -0.5387   -0.0003 C   0  0  0

+    1.6468    0.2333   -0.4807 C   0  0  0

+    4.0466    0.1059    0.1287 C   0  0  0

+    2.6716   -1.8913    0.3373 C   0  0  0

+    0.4262   -0.3478   -0.6181 N   0  0  0

+    1.8353    1.5820   -0.7948 C   0  0  0

+    4.1647    1.4672   -0.2046 C   0  0  0

+    5.1514   -0.6298    0.5897 C   0  0  0

+    3.7643   -2.5755    0.7819 C   0  0  0

+   -0.6187    0.2208   -0.1191 N   0  0  0

+    3.0906    2.1708   -0.6507 C   0  0  0

+    0.7907    2.3224   -1.2430 O   0  0  0

+    5.0004   -1.9463    0.9043 C   0  0  0

+   -1.8299   -0.4101   -0.1701 C   0  0  0

+   -2.9832    0.2479    0.2659 C   0  0  0

+   -1.9222   -1.7145   -0.6641 C   0  0  0

+   -4.2022   -0.3951    0.2109 C   0  0  0

+   -2.8967    1.6311    0.7858 N   0  3  0

+   -3.1478   -2.3444   -0.7129 C   0  0  0

+   -4.2849   -1.6883   -0.2744 C   0  0  0

+   -3.9129    2.2404    1.0678 O   0  0  0

+   -1.8092    2.1600    0.9317 O   0  5  0

+   -5.6206   -2.3839   -0.3307 C   0  0  0

+    1.7636   -2.3425    0.0000 H   0  0  0

+    5.0767    1.9102    0.0000 H   0  0  0

+    6.0711   -0.2029    0.0000 H   0  0  0

+    3.7194   -3.5884    0.0000 H   0  0  0

+    3.1622    3.1822    0.0000 H   0  0  0

+   -0.0365    2.9087    0.0000 H   0  0  0

+    5.8331   -2.5247    0.0000 H   0  0  0

+   -1.0760   -2.2730    0.0000 H   0  0  0

+   -5.0533    0.1560    0.0000 H   0  0  0

+   -3.1724   -3.3580    0.0000 H   0  0  0

+   -6.0889   -1.4846    0.0000 H   0  0  0

+   -6.5199   -2.8522    0.0000 H   0  0  0

+   -5.1523   -3.2832    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  8 13  2  0

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+ 20 23  1  0

+  7 11  1  0

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+ 16 31  1  0

+ 17 32  1  0

+ 19 33  1  0

+ 23 34  1  0

+ 23 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1120-21-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 34                          1 V2000

+    0.0000   -0.4818    0.0000 C   0  0  0

+   -1.2492    0.4015    0.0000 C   0  0  0

+    1.2492    0.4015    0.0000 C   0  0  0

+   -2.4985   -0.4818    0.0000 C   0  0  0

+    2.4985   -0.4818    0.0000 C   0  0  0

+   -3.7477    0.4015    0.0000 C   0  0  0

+    3.7477    0.4015    0.0000 C   0  0  0

+   -4.9969   -0.4818    0.0000 C   0  0  0

+    4.9969   -0.4818    0.0000 C   0  0  0

+   -6.2462    0.4015    0.0000 C   0  0  0

+    6.2462    0.4015    0.0000 C   0  0  0

+   -0.7641   -1.3378    0.0000 H   0  0  0

+    0.7641   -1.3378    0.0000 H   0  0  0

+   -0.4851    1.2575    0.0000 H   0  0  0

+   -2.0133    1.2575    0.0000 H   0  0  0

+    2.0133    1.2575    0.0000 H   0  0  0

+    0.4851    1.2575    0.0000 H   0  0  0

+   -3.2626   -1.3378    0.0000 H   0  0  0

+   -1.7344   -1.3378    0.0000 H   0  0  0

+    1.7344   -1.3378    0.0000 H   0  0  0

+    3.2626   -1.3378    0.0000 H   0  0  0

+   -2.9836    1.2575    0.0000 H   0  0  0

+   -4.5118    1.2575    0.0000 H   0  0  0

+    4.5118    1.2575    0.0000 H   0  0  0

+    2.9836    1.2575    0.0000 H   0  0  0

+   -5.7610   -1.3378    0.0000 H   0  0  0

+   -4.2328   -1.3378    0.0000 H   0  0  0

+    4.2328   -1.3378    0.0000 H   0  0  0

+    5.7610   -1.3378    0.0000 H   0  0  0

+   -5.5838    1.3384    0.0000 H   0  0  0

+   -7.1831    1.0639    0.0000 H   0  0  0

+   -6.9086   -0.5354    0.0000 H   0  0  0

+    6.9086   -0.5354    0.0000 H   0  0  0

+    7.1831    1.0639    0.0000 H   0  0  0

+    5.5838    1.3384    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

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+  9 28  1  0

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+ 10 30  1  0

+ 10 31  1  0

+ 10 32  1  0

+ 11 33  1  0

+ 11 34  1  0

+ 11 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-78-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.9185    0.3993   -0.0814 C   0  0  0

+    0.1628   -0.7323   -0.4176 C   0  0  0

+    2.2616    0.2517    0.2748 C   0  0  0

+    0.3015    1.7382   -0.1093 C   0  0  0

+    0.7549   -1.9860   -0.3935 C   0  0  0

+   -1.1424   -0.6015   -0.7657 O   0  0  0

+    2.8337   -1.0018    0.2934 C   0  0  0

+    1.0317    2.8234    0.2146 O   0  0  0

+   -0.8653    1.8630   -0.4245 O   0  0  0

+    2.0831   -2.1176   -0.0396 C   0  0  0

+   -2.0933   -0.5988    0.1829 C   0  0  0

+   -3.5483   -0.5781   -0.2089 C   0  0  0

+   -1.7822   -0.6129    1.3503 O   0  0  0

+    2.8526    1.0690    0.0000 H   0  0  0

+    0.1737   -2.8103    0.0000 H   0  0  0

+    3.8389   -1.0844    0.0000 H   0  0  0

+    1.5947    3.6602    0.0000 H   0  0  0

+    2.5126   -3.0301    0.0000 H   0  0  0

+   -3.5340    0.4304    0.0000 H   0  0  0

+   -4.5568   -0.5638    0.0000 H   0  0  0

+   -3.5626   -1.5866    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  7 16  1  0

+  8 17  1  0

+ 10 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+86439-49-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.4763   -0.0997    0.0046 C   0  0  0

+   -1.9023   -0.4750    0.0293 C   0  0  0

+   -0.4346    1.3016   -0.0547 C   0  0  0

+    0.7075   -0.8346    0.0331 C   0  0  0

+   -2.6302    0.7232   -0.0166 C   0  0  0

+   -2.5711   -1.6955    0.0849 C   0  0  0

+   -1.7340    1.7768   -0.0665 N   0  0  0

+    0.7965    1.9471   -0.0892 C   0  0  0

+    1.9201   -0.1840   -0.0036 C   0  0  0

+   -4.0208    0.6766   -0.0065 C   0  0  0

+   -3.9491   -1.7214    0.0946 C   0  0  0

+    1.9668    1.2071   -0.0650 C   0  0  0

+    3.1776   -0.9642    0.0267 N   0  3  0

+   -4.6701   -0.5381    0.0480 C   0  0  0

+    3.2013    1.8593   -0.1003 N   0  0  0

+    3.3767   -1.8310   -0.8054 O   0  0  0

+    4.0133   -0.7393    0.8838 O   0  5  0

+    0.6746   -1.8766    0.0000 H   0  0  0

+   -2.0314   -2.5875    0.0000 H   0  0  0

+   -1.9997    2.7849    0.0000 H   0  0  0

+    0.8387    2.9888    0.0000 H   0  0  0

+   -4.5717    1.5617    0.0000 H   0  0  0

+   -4.4511   -2.6351    0.0000 H   0  0  0

+   -5.7122   -0.5675    0.0000 H   0  0  0

+    4.0840    1.3045    0.0000 H   0  0  0

+    3.2404    2.9011    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  4  9  2  0

+  5 10  1  0

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+  8 12  2  0

+  9 13  1  0

+ 10 14  2  0

+ 12 15  1  0

+ 13 16  2  0

+ 13 17  1  0

+  5  7  1  0

+  9 12  1  0

+ 11 14  1  0

+  4 18  1  0

+  6 19  1  0

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+  8 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17528-53-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 33                          1 V2000

+   -0.6522   -0.0342    0.2240 C   0  0  0

+   -2.0387    0.0265    0.0438 N   0  0  0

+   -0.1270   -0.3770    1.4631 C   0  0  0

+    0.1989    0.2428   -0.8374 C   0  0  0

+   -2.7447   -1.0906   -0.5886 C   0  0  0

+   -2.7840    1.2070    0.4876 C   0  0  0

+    1.2412   -0.4366    1.6400 C   0  0  0

+    1.5673    0.1827   -0.6586 C   0  0  0

+   -2.7976   -2.2741    0.3796 C   0  0  0

+   -2.7035    2.2943   -0.5859 C   0  0  0

+    2.0910   -0.1541    0.5805 C   0  0  0

+   -3.6666   -3.6488   -0.3988 Cl  0  0  0

+   -3.6208    3.7472   -0.0397 Cl  0  0  0

+    3.4384   -0.2126    0.7558 O   0  0  0

+    4.0331    0.1252   -0.4989 C   0  0  0

+    5.5341    0.0787   -0.3720 C   0  0  0

+    6.3064    0.3621   -1.4327 O   0  0  0

+    6.0423   -0.2137    0.6844 O   0  0  0

+   -0.4145   -1.2718    0.0000 H   0  0  0

+    0.0721    1.1740    0.0000 H   0  0  0

+   -3.3184   -0.3462    0.0000 H   0  0  0

+   -3.6409   -1.3737    0.0000 H   0  0  0

+   -3.6550    1.5601    0.0000 H   0  0  0

+   -3.3869    0.4860    0.0000 H   0  0  0

+    1.3711   -1.3674    0.0000 H   0  0  0

+    1.8519    1.0784    0.0000 H   0  0  0

+   -2.2240   -3.0186    0.0000 H   0  0  0

+   -1.9014   -1.9911    0.0000 H   0  0  0

+   -1.8325    1.9412    0.0000 H   0  0  0

+   -2.1007    3.0153    0.0000 H   0  0  0

+    4.3748    1.0007    0.0000 H   0  0  0

+    3.3223    0.7400    0.0000 H   0  0  0

+    7.1887    0.6859    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  3  7  2  0

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+  8 11  2  0

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+  9 28  1  0

+ 10 29  1  0

+ 10 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 17 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88492-34-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+   -1.4173   -0.0999    0.4325 C   0  0  0

+   -2.4609    0.6682   -0.1106 C   0  0  0

+   -0.4059    0.7827    0.7158 N   0  0  0

+   -1.5791   -1.4133    0.5570 N   0  0  0

+   -2.0404    1.9558   -0.1304 N   0  0  0

+   -3.6398    0.0073   -0.4963 C   0  0  0

+   -0.8346    2.0252    0.3542 C   0  0  0

+    0.8960    0.4509    1.2999 C   0  0  0

+   -2.6998   -1.9901    0.1780 C   0  0  0

+   -3.7113   -1.3091   -0.3295 N   0  0  0

+   -4.7016    0.7112   -1.0369 N   0  0  0

+    1.8495   -0.0060    0.1939 C   0  0  0

+    3.2509   -0.1993    0.7766 C   0  0  0

+    1.3865   -1.2421   -0.3535 O   0  0  0

+    4.1639   -0.6368   -0.2823 N   0  0  0

+    5.0631   -0.0143   -0.5418 N   0  3  0

+    5.9623    0.6083   -0.8012 N   0  5  0

+   -0.2896    2.8382    0.0000 H   0  0  0

+    1.6656    1.0557    0.0000 H   0  0  0

+    0.6936    1.4086    0.0000 H   0  0  0

+   -2.7571   -2.9672    0.0000 H   0  0  0

+   -4.6411    1.6881    0.0000 H   0  0  0

+   -5.5779    0.2751    0.0000 H   0  0  0

+    2.1312    0.9314    0.0000 H   0  0  0

+    3.9973    0.4340    0.0000 H   0  0  0

+    2.9773    0.7405    0.0000 H   0  0  0

+    1.0432   -2.1587    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  5  7  2  0

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+  7 18  1  0

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+ 11 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146177-62-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+    0.7773   -0.7163   -0.0016 C   0  0  0

+   -0.6680   -0.5045   -0.0008 C   0  0  0

+    1.6195    0.3987   -0.0014 C   0  0  0

+    1.5624   -1.8177    0.0029 N   0  0  0

+   -1.1613    0.8242    0.0001 C   0  0  0

+   -1.5211   -1.5276   -0.0014 N   0  0  0

+    1.0842    1.6891   -0.0005 C   0  0  0

+    2.9119   -0.0970   -0.0017 N   0  0  0

+    2.8236   -1.4577    0.0001 C   0  0  0

+   -0.2559    1.9022    0.0007 C   0  0  0

+   -2.4819    1.0337    0.0008 N   0  0  0

+   -2.8164   -1.2968   -0.0011 C   0  0  0

+    2.0172    2.8726   -0.0003 C   0  0  0

+    4.1454    0.6934   -0.0017 C   0  0  0

+    3.8974   -2.3239    0.0032 N   0  0  0

+   -0.7829    3.3141    0.0012 C   0  0  0

+   -3.3049    0.0087    0.0007 C   0  0  0

+   -3.7809   -2.4547   -0.0018 C   0  0  0

+   -4.7929    0.2476    0.0020 C   0  0  0

+    2.8382    2.2254    0.0000 H   0  0  0

+    2.6644    3.6936    0.0000 H   0  0  0

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+    4.7094   -0.1868    0.0000 H   0  0  0

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+    3.5814    1.5736    0.0000 H   0  0  0

+    3.7358   -3.3568    0.0000 H   0  0  0

+    4.8727   -1.9474    0.0000 H   0  0  0

+    0.1965    3.6797    0.0000 H   0  0  0

+   -1.1485    4.2935    0.0000 H   0  0  0

+   -1.7623    2.9485    0.0000 H   0  0  0

+   -4.5842   -1.7856    0.0000 H   0  0  0

+   -4.4500   -3.2580    0.0000 H   0  0  0

+   -2.9776   -3.1238    0.0000 H   0  0  0

+   -4.6272    1.2798    0.0000 H   0  0  0

+   -5.8251    0.4133    0.0000 H   0  0  0

+   -4.9586   -0.7846    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+ 19 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3340-94-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+    0.3976    0.1643    0.0031 C   0  0  0

+   -0.0404   -1.1854    0.0005 C   0  0  0

+    1.8436    0.4375    0.0022 C   0  0  0

+   -0.4629    1.1705    0.0009 N   0  0  0

+   -1.4056   -1.4753    0.0011 C   0  0  0

+    0.9366   -2.2718   -0.0034 C   0  0  0

+    2.7532   -0.6400   -0.0012 C   0  0  0

+    2.3239    1.7489    0.0042 C   0  0  0

+   -1.7769    0.9645   -0.0036 C   0  0  0

+   -2.3040   -0.4030    0.0044 C   0  0  0

+   -1.8970   -2.9000   -0.0022 C   0  0  0

+    2.2590   -2.0140   -0.0042 C   0  0  0

+    4.1295   -0.3769   -0.0021 C   0  0  0

+    3.6815    1.9760    0.0028 C   0  0  0

+   -2.6903    2.0365   -0.0064 C   0  0  0

+   -3.6971   -0.6000    0.0057 C   0  0  0

+    4.5757    0.9129    0.0003 C   0  0  0

+   -4.0253    1.7808   -0.0115 C   0  0  0

+   -4.5242    0.4795    0.0094 C   0  0  0

+    0.6039   -3.2659    0.0000 H   0  0  0

+    1.6544    2.5556    0.0000 H   0  0  0

+   -2.8880   -2.5582    0.0000 H   0  0  0

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+   -2.3427    3.0255    0.0000 H   0  0  0

+   -4.0940   -1.5703    0.0000 H   0  0  0

+    5.6065    1.1038    0.0000 H   0  0  0

+   -4.6982    2.5846    0.0000 H   0  0  0

+   -5.5617    0.3292    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  1  0

+ 13 17  2  0

+ 15 18  2  0

+ 16 19  2  0

+  7 12  1  0

+  9 10  1  0

+ 14 17  1  0

+ 18 19  1  0

+  6 20  1  0

+  8 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7756-96-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+    1.3660   -0.0922    0.2202 C   0  0  0

+    0.0270    0.4354    0.5333 C   0  0  0

+    2.2994    0.7072   -0.4587 C   0  0  0

+    1.7177   -1.3903    0.6022 C   0  0  0

+   -1.0687   -0.1620    0.0245 O   0  0  0

+   -0.0899    1.4095    1.2505 O   0  0  0

+    3.5595    0.1975   -0.7476 C   0  0  0

+    1.9652    1.9996   -0.8397 N   0  0  0

+    2.9715   -1.8774    0.3068 C   0  0  0

+   -2.3887    0.3581    0.3332 C   0  0  0

+    3.8890   -1.0873   -0.3684 C   0  0  0

+   -3.4493   -0.4959   -0.3643 C   0  0  0

+   -4.8402    0.0522   -0.0391 C   0  0  0

+   -5.9009   -0.8019   -0.7366 C   0  0  0

+    0.9676   -2.0648    0.0000 H   0  0  0

+    4.3187    0.8617    0.0000 H   0  0  0

+    2.6847    2.7066    0.0000 H   0  0  0

+    0.9931    2.2692    0.0000 H   0  0  0

+    3.1423   -2.8716    0.0000 H   0  0  0

+   -1.8633    1.2192    0.0000 H   0  0  0

+   -3.1468    1.0235    0.0000 H   0  0  0

+    4.8514   -1.3897    0.0000 H   0  0  0

+   -3.9747   -1.3570    0.0000 H   0  0  0

+   -2.6912   -1.1613    0.0000 H   0  0  0

+   -4.3148    0.9133    0.0000 H   0  0  0

+   -5.5983    0.7176    0.0000 H   0  0  0

+   -6.5336   -0.0162    0.0000 H   0  0  0

+   -6.6866   -1.4346    0.0000 H   0  0  0

+   -5.2682   -1.5876    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  7 11  2  0

+ 10 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+  9 11  1  0

+  4 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+73936-27-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    1.4890   -0.8407   -0.6997 C   0  0  1

+    0.7327   -1.2084    0.5785 C   0  0  2

+    2.6087    0.1107   -0.3647 C   0  0  0

+    1.6963   -2.0792   -0.0176 O   0  0  0

+   -0.6550   -1.6769    0.2239 C   0  0  0

+    3.8599   -0.3806   -0.0415 C   0  0  0

+    2.3862    1.4747   -0.3862 C   0  0  0

+   -1.7590   -0.7095    0.1423 C   0  0  0

+   -0.8611   -2.8519    0.0059 O   0  0  0

+    4.8868    0.4920    0.2657 C   0  0  0

+    3.4135    2.3475   -0.0789 C   0  0  0

+   -3.0490   -1.1413   -0.1868 C   0  0  0

+   -1.5258    0.6461    0.3989 C   0  0  0

+    4.6628    1.8562    0.2498 C   0  0  0

+   -4.0789   -0.2298   -0.2612 C   0  0  0

+   -2.5649    1.5474    0.3211 C   0  0  0

+   -3.8398    1.1137   -0.0107 C   0  0  0

+   -4.8544    2.0026   -0.0853 F   0  0  0

+    0.9336    0.0100    0.0000 H   0  0  0

+    0.3473   -0.2684    0.0000 H   0  0  0

+    4.0269   -1.3828    0.0000 H   0  0  0

+    1.4327    1.8254    0.0000 H   0  0  0

+    5.8405    0.1419    0.0000 H   0  0  0

+    3.2468    3.3497    0.0000 H   0  0  0

+   -3.2516   -2.1369    0.0000 H   0  0  0

+   -0.5690    0.9878    0.0000 H   0  0  0

+    5.4532    2.4946    0.0000 H   0  0  0

+   -5.0384   -0.5639    0.0000 H   0  0  0

+   -2.3697    2.5445    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  8 13  2  0

+ 10 14  1  0

+ 12 15  2  0

+ 13 16  1  0

+ 15 17  1  0

+ 17 18  1  0

+  2  4  1  0

+ 11 14  2  0

+ 16 17  2  0

+  1 19  1  0

+  2 20  1  0

+  6 21  1  0

+  7 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+610-66-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.5180    0.5838   -0.0185 C   0  0  0

+    0.3057   -0.7023   -0.4780 C   0  0  0

+    1.7600    0.9480    0.4677 C   0  0  0

+   -0.5826    1.5730   -0.0526 N   0  3  0

+    1.3353   -1.6247   -0.4514 C   0  0  0

+   -1.0482   -1.0995   -1.0075 C   0  0  0

+    2.7893    0.0259    0.4943 C   0  0  0

+   -1.0849    1.8886   -1.1164 O   0  0  0

+   -0.9858    2.0713    0.9830 O   0  5  0

+    2.5770   -1.2605    0.0342 C   0  0  0

+   -1.8725   -1.6209    0.0950 C   0  0  0

+   -2.5086   -2.0233    0.9458 N   0  0  0

+    1.9751    1.8981    0.0000 H   0  0  0

+    1.1202   -2.5748    0.0000 H   0  0  0

+   -0.9071   -0.1356    0.0000 H   0  0  0

+   -1.8652   -0.5688    0.0000 H   0  0  0

+    3.7082    0.3493    0.0000 H   0  0  0

+    3.3065   -1.9062    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+ 11 12  3  0

+  7 10  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+66291-31-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.4535    0.0809   -0.0027 C   0  0  0

+   -0.9732   -0.2555   -0.0018 C   0  0  0

+    0.8295    1.4430   -0.0006 C   0  0  0

+    1.4382   -0.9088    0.0003 C   0  0  0

+   -1.9182    0.7951    0.0011 C   0  0  0

+   -1.4120   -1.5809   -0.0034 C   0  0  0

+   -0.1652    2.4485    0.0027 C   0  0  0

+    2.1915    1.7761   -0.0015 C   0  0  0

+    2.7565   -0.5520   -0.0002 C   0  0  0

+    1.0482   -2.3645    0.0045 C   0  0  0

+   -1.4774    2.1391    0.0026 C   0  0  0

+   -3.2855    0.4846    0.0019 C   0  0  0

+   -2.7509   -1.8506   -0.0020 C   0  0  0

+    3.1304    0.7867   -0.0042 C   0  0  0

+    3.8178   -1.6218    0.0035 C   0  0  0

+   -3.6835   -0.8200   -0.0001 C   0  0  0

+   -0.7162   -2.3664    0.0000 H   0  0  0

+    0.1244    3.4571    0.0000 H   0  0  0

+    2.4874    2.7829    0.0000 H   0  0  0

+    0.0346   -2.0929    0.0000 H   0  0  0

+    0.7766   -3.3781    0.0000 H   0  0  0

+    2.0618   -2.6361    0.0000 H   0  0  0

+   -2.1871    2.9121    0.0000 H   0  0  0

+   -4.0000    1.2531    0.0000 H   0  0  0

+   -3.0792   -2.8473    0.0000 H   0  0  0

+    4.1488    1.0396    0.0000 H   0  0  0

+    3.0728   -2.3608    0.0000 H   0  0  0

+    4.5568   -2.3668    0.0000 H   0  0  0

+    4.5628   -0.8828    0.0000 H   0  0  0

+   -4.7076   -1.0487    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+  8 14  2  0

+  9 15  1  0

+ 12 16  2  0

+  7 11  2  0

+  9 14  1  0

+ 13 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+98-92-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.1905   -0.0247    0.0033 C   0  0  0

+    0.4883   -1.2489    0.0029 C   0  0  0

+    0.5513    1.1574    0.0010 C   0  0  0

+   -1.6684    0.0154    0.0001 C   0  0  0

+    1.8721   -1.2316    0.0001 C   0  0  0

+    1.8675    1.1218   -0.0016 N   0  0  0

+   -2.3104    1.2004    0.0005 N   0  0  0

+   -2.3045   -1.0205   -0.0030 O   0  0  0

+    2.5339   -0.0171   -0.0021 C   0  0  0

+   -0.0325   -2.1460    0.0000 H   0  0  0

+    0.0616    2.0719    0.0000 H   0  0  0

+    2.4074   -2.1202    0.0000 H   0  0  0

+   -1.7676    2.0844    0.0000 H   0  0  0

+   -3.3474    1.2285    0.0000 H   0  0  0

+    3.5711   -0.0013    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6  9  1  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  7 13  1  0

+  7 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+142438-59-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    0.5773    0.1792    0.4779 C   0  0  0

+   -0.4261   -0.9806    0.6108 C   0  0  0

+    0.3621   -0.5147    1.7082 O   0  0  0

+   -0.2613    1.4285    0.3801 C   0  0  0

+    1.8795    0.0933   -0.2757 C   0  0  0

+   -1.7985   -0.2886    0.5700 C   0  0  0

+   -0.2553   -2.3641   -0.0199 C   0  0  0

+   -1.5594    1.1332    0.4327 O   0  0  0

+    0.1838    2.5464    0.2694 O   0  0  0

+    2.8085   -0.8040    0.0898 O   0  0  0

+    2.0874    0.8320   -1.2089 O   0  0  0

+   -2.5878   -0.7923   -0.6400 C   0  0  0

+    4.0632   -0.8868   -0.6362 C   0  0  0

+   -4.0856   -0.7291   -0.3341 C   0  0  0

+   -2.2776    0.0870   -1.8531 C   0  0  0

+   -2.6105    0.2488    0.0000 H   0  0  0

+   -1.2217   -2.4834    0.0000 H   0  0  0

+   -0.1360   -3.3305    0.0000 H   0  0  0

+    0.7111   -2.2448    0.0000 H   0  0  0

+   -2.3347   -1.7326    0.0000 H   0  0  0

+    3.9991   -1.8584    0.0000 H   0  0  0

+    5.0348   -0.9509    0.0000 H   0  0  0

+    4.1273    0.0848    0.0000 H   0  0  0

+   -4.0445    0.2438    0.0000 H   0  0  0

+   -5.0585   -0.6880    0.0000 H   0  0  0

+   -4.1267   -1.7020    0.0000 H   0  0  0

+   -1.3593   -0.2369    0.0000 H   0  0  0

+   -1.9537    1.0053    0.0000 H   0  0  0

+   -3.1959    0.4109    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  4  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+ 10 13  1  0

+ 12 14  1  0

+ 12 15  1  0

+  2  3  1  0

+  6  8  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+  7 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6931-54-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    1.1618   -0.0167    0.1532 C   0  0  0

+   -0.1123    0.4601    0.8685 C   0  0  1

+    1.9405    0.9844   -0.6875 C   0  0  0

+    2.4156    0.4984    0.5717 O   0  0  0

+    1.0738   -1.4706   -0.3243 C   0  0  0

+   -1.2561    0.5428   -0.1617 C   0  0  0

+   -0.8389   -0.7944    1.4067 C   0  0  0

+   -0.3312   -1.6790   -0.9111 C   0  0  0

+   -1.3681   -0.9848   -0.0236 C   0  0  2

+   -2.4866    1.2977    0.3452 C   0  0  0

+   -0.8024    1.0031   -1.5484 C   0  0  0

+    0.1047    1.4533    0.0000 H   0  0  0

+    2.6346    1.7272    0.0000 H   0  0  0

+    1.1671    1.6442    0.0000 H   0  0  0

+    1.1530   -2.4841    0.0000 H   0  0  0

+    2.0904   -1.4617    0.0000 H   0  0  0

+   -0.7828   -1.8095    0.0000 H   0  0  0

+    0.1498   -1.0310    0.0000 H   0  0  0

+   -1.1068   -2.3362    0.0000 H   0  0  0

+    0.0881   -2.6051    0.0000 H   0  0  0

+   -2.2818   -1.4305    0.0000 H   0  0  0

+   -1.9550    2.1642    0.0000 H   0  0  0

+   -3.3531    1.8293    0.0000 H   0  0  0

+   -3.0182    0.4312    0.0000 H   0  0  0

+   -0.0784    0.2895    0.0000 H   0  0  0

+   -0.0888    1.7271    0.0000 H   0  0  0

+   -1.5264    1.7167    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  5  8  1  0

+  6  9  1  0

+  6 10  1  0

+  6 11  1  0

+  3  4  1  0

+  7  9  1  0

+  8  9  1  0

+  2 12  1  0

+  3 13  1  0

+  3 14  1  0

+  5 15  1  0

+  5 16  1  0

+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108-86-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    0.3386    0.0001    0.0035 C   0  0  0

+    1.0305   -1.1979    0.0020 C   0  0  0

+    1.0302    1.1977    0.0021 C   0  0  0

+   -1.5524    0.0000   -0.0006 Br  0  0  0

+    2.4125   -1.1974   -0.0008 C   0  0  0

+    2.4126    1.1973   -0.0008 C   0  0  0

+    3.1036    0.0002   -0.0022 C   0  0  0

+    0.5122   -2.0961    0.0000 H   0  0  0

+    0.5119    2.0959    0.0000 H   0  0  0

+    2.9313   -2.0953    0.0000 H   0  0  0

+    2.9313    2.0953    0.0000 H   0  0  0

+    4.1406    0.0003    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  6  7  2  0

+  2  8  1  0

+  3  9  1  0

+  5 10  1  0

+  6 11  1  0

+  7 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3586-69-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.1380    0.3662   -0.0058 C   0  0  0

+    0.1098   -1.0793   -0.0022 C   0  0  0

+    0.9303    1.2609   -0.0051 C   0  0  0

+   -1.4729    0.8254   -0.0041 C   0  0  0

+    1.4151   -1.5670    0.0010 C   0  0  0

+   -0.9959   -1.9570   -0.0027 C   0  0  0

+    2.2360    0.7732   -0.0008 C   0  0  0

+   -2.4902   -0.0733    0.0007 C   0  0  0

+    2.4838   -0.6722    0.0009 C   0  0  0

+   -2.2544   -1.4486   -0.0063 C   0  0  0

+    3.3417    1.6507   -0.0001 C   0  0  0

+   -3.8867    0.4187    0.0030 N   0  3  0

+    3.8186   -1.1315    0.0038 C   0  0  0

+    4.6003    1.1423    0.0039 C   0  0  0

+   -4.8115   -0.3738    0.0073 O   0  0  0

+   -4.1106    1.6159    0.0004 O   0  5  0

+    4.8360   -0.2330    0.0031 C   0  0  0

+    0.7536    2.2912    0.0000 H   0  0  0

+   -1.6766    1.8507    0.0000 H   0  0  0

+    1.5917   -2.5974    0.0000 H   0  0  0

+   -0.8464   -2.9916    0.0000 H   0  0  0

+   -3.0684   -2.1046    0.0000 H   0  0  0

+    3.1922    2.6853    0.0000 H   0  0  0

+    4.0222   -2.1569    0.0000 H   0  0  0

+    5.4143    1.7983    0.0000 H   0  0  0

+    5.8219   -0.5805    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 11 14  2  0

+ 12 15  2  0

+ 12 16  1  0

+ 13 17  2  0

+  7  9  2  0

+  8 10  1  0

+ 14 17  1  0

+  3 18  1  0

+  4 19  1  0

+  5 20  1  0

+  6 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 17 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6325-54-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+    0.8484    0.5413   -0.0543 C   0  0  0

+    0.1073   -0.6825   -0.3644 C   0  0  0

+    2.3134    0.4718    0.0429 C   0  0  0

+    0.1787    1.7386    0.1371 C   0  0  0

+   -1.2793   -0.6526   -0.4644 C   0  0  0

+    0.8420   -1.9298   -0.5670 C   0  0  0

+    2.9603   -0.7648   -0.1641 C   0  0  0

+    3.0681    1.6090    0.3356 C   0  0  0

+   -1.2148    1.7756    0.0326 C   0  0  0

+   -1.9603    0.5507   -0.2673 C   0  0  0

+   -2.0432   -1.9119   -0.7831 C   0  0  0

+    2.1848   -1.9620   -0.4714 C   0  0  0

+    4.3578   -0.8290   -0.0710 C   0  0  0

+    4.4388    1.5137    0.4198 C   0  0  0

+   -1.9288    2.9759    0.2206 C   0  0  0

+   -3.3656    0.6183   -0.3604 C   0  0  0

+   -2.4749   -2.7572    0.7498 Cl  0  0  0

+    5.0748    0.2956    0.2167 C   0  0  0

+   -3.2832    2.9742    0.1109 C   0  0  0

+   -3.9940    1.8064   -0.1620 C   0  0  0

+    0.7168    2.6288    0.0000 H   0  0  0

+    0.3150   -2.8266    0.0000 H   0  0  0

+    2.6084    2.5421    0.0000 H   0  0  0

+   -2.5657   -1.0125    0.0000 H   0  0  0

+   -3.0830   -1.9400    0.0000 H   0  0  0

+    2.6707   -2.8817    0.0000 H   0  0  0

+    4.8369   -1.7523    0.0000 H   0  0  0

+    5.0084    2.3841    0.0000 H   0  0  0

+   -1.4151    3.8804    0.0000 H   0  0  0

+   -3.9236   -0.2596    0.0000 H   0  0  0

+    6.1140    0.2507    0.0000 H   0  0  0

+   -3.7934    3.8807    0.0000 H   0  0  0

+   -5.0337    1.8377    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+  9 10  1  0

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+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96-11-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.0000    0.6105    0.0435 C   0  0  0

+   -1.2492    1.1355    0.7539 C   0  0  0

+    1.2492    1.1355    0.7539 C   0  0  0

+    0.0000   -1.3550    0.0847 Br  0  0  0

+   -2.8545    0.4609   -0.1590 Br  0  0  0

+    2.8545    0.4609   -0.1590 Br  0  0  0

+    0.0000    1.9165    0.0000 H   0  0  0

+   -0.4524    2.1702    0.0000 H   0  0  0

+   -2.0460    2.1702    0.0000 H   0  0  0

+    2.0460    2.1702    0.0000 H   0  0  0

+    0.4524    2.1702    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1199-18-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -0.6850   -0.1151    0.3713 C   0  0  0

+   -0.2461    1.1805    0.1446 C   0  0  0

+    0.2123   -1.1666    0.3391 C   0  0  0

+   -2.1409   -0.3768    0.6593 C   0  0  0

+    1.0946    1.4240   -0.1145 C   0  0  0

+   -1.1304    2.2129    0.1768 O   0  0  0

+    1.5517   -0.9278    0.0802 C   0  0  0

+   -2.8946   -0.5703   -0.6580 C   0  0  0

+    1.9947    0.3718   -0.1471 C   0  0  0

+    2.4340   -1.9632    0.0482 O   0  0  0

+   -4.3138   -0.8254   -0.3772 N   0  0  0

+    3.3095    0.6083   -0.4014 O   0  0  0

+   -0.1330   -2.1306    0.0000 H   0  0  0

+   -1.8176    0.5948    0.0000 H   0  0  0

+   -2.8392    0.3721    0.0000 H   0  0  0

+    1.4378    2.3887    0.0000 H   0  0  0

+   -1.7965    2.9906    0.0000 H   0  0  0

+   -3.2179   -1.5419    0.0000 H   0  0  0

+   -2.1963   -1.3192    0.0000 H   0  0  0

+    3.0981   -2.7426    0.0000 H   0  0  0

+   -4.9746   -0.0432    0.0000 H   0  0  0

+   -4.6608   -1.7888    0.0000 H   0  0  0

+    4.3173    0.7896    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  7  2  0

+  4  8  1  0

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+  5 16  1  0

+  6 17  1  0

+  8 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6530-27-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    0.8166    0.4942   -0.0013 C   0  0  0

+   -0.5411    0.6295   -0.0015 N   0  0  0

+    1.6345    1.6292   -0.0015 C   0  0  0

+    1.3946   -0.7803    0.0048 C   0  0  0

+   -1.2936   -0.4182   -0.0014 N   0  0  0

+    3.0038    1.4886   -0.0013 C   0  0  0

+    2.7643   -0.9125    0.0049 C   0  0  0

+   -2.6541   -0.2827   -0.0016 C   0  0  0

+    3.5748    0.2194   -0.0011 C   0  0  0

+   -3.4724   -1.4152   -0.0014 C   0  0  0

+   -3.2330    0.9894    0.0039 C   0  0  0

+    4.9604    0.0813   -0.0010 N   0  0  0

+   -4.8442   -1.2707   -0.0017 C   0  0  0

+   -4.6059    1.1184    0.0037 C   0  0  0

+    5.5433   -1.2092   -0.0007 O   0  0  0

+   -5.4102   -0.0081   -0.0020 C   0  0  0

+    1.2093    2.5762    0.0000 H   0  0  0

+    0.7909   -1.6248    0.0000 H   0  0  0

+    3.6114    2.3304    0.0000 H   0  0  0

+    3.1938   -1.8576    0.0000 H   0  0  0

+   -3.0490   -2.3631    0.0000 H   0  0  0

+   -2.6309    1.8351    0.0000 H   0  0  0

+    5.5661    0.9244    0.0000 H   0  0  0

+   -5.4534   -2.1113    0.0000 H   0  0  0

+   -5.0373    2.0627    0.0000 H   0  0  0

+    5.9706   -2.1553    0.0000 H   0  0  0

+   -6.4432    0.0948    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+129-79-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.5976   -0.2136   -0.0070 C   0  0  0

+   -0.8858   -0.3034    0.0002 C   0  0  0

+    0.9652    1.1424    0.0009 C   0  0  0

+    1.5841   -1.1893   -0.0142 C   0  0  0

+   -1.4144    0.9978    0.0126 C   0  0  0

+   -1.7475   -1.3915   -0.0035 C   0  0  0

+   -0.2780    1.9492    0.0134 C   0  0  0

+    2.3092    1.4957   -0.0034 C   0  0  0

+    2.9215   -0.8236   -0.0196 C   0  0  0

+    1.2086   -2.6210   -0.0156 N   0  3  0

+   -2.7917    1.1861    0.0206 C   0  0  0

+   -3.1187   -1.1903    0.0049 C   0  0  0

+   -0.3516    3.1612    0.0229 O   0  0  0

+    3.2821    0.5095   -0.0153 C   0  0  0

+    1.6893   -3.3775    0.8092 O   0  0  0

+    0.4189   -3.0427   -0.8415 O   0  5  0

+   -3.6380    0.0899    0.0165 C   0  0  0

+    4.7136    0.8860   -0.0203 N   0  3  0

+   -5.1045    0.2906    0.0256 N   0  3  0

+    5.5709    0.0208   -0.0308 O   0  0  0

+    5.0343    2.0610   -0.0140 O   0  5  0

+   -5.8509   -0.6719    0.0220 O   0  0  0

+   -5.5648    1.4182    0.0367 O   0  5  0

+   -1.3641   -2.3581    0.0000 H   0  0  0

+    2.5841    2.4986    0.0000 H   0  0  0

+    3.6578   -1.5579    0.0000 H   0  0  0

+   -3.1858    2.1484    0.0000 H   0  0  0

+   -3.7608   -2.0082    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  3  7  1  0

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+  5  7  1  0

+  9 14  2  0

+ 12 17  1  0

+  6 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92-55-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+    0.4943   -0.5256   -0.1764 C   0  0  0

+   -0.9669   -0.1691   -0.2703 C   0  0  0

+    1.5143    0.3470   -0.1327 O   0  0  0

+    0.9978   -1.7715   -0.1163 C   0  0  0

+   -1.7582   -1.1930    0.3884 O   0  0  0

+   -1.1955    1.1103    0.3771 O   0  0  0

+    2.6746   -0.3244   -0.0498 C   0  0  0

+    2.4034   -1.6418   -0.0369 C   0  0  0

+   -3.0573   -1.3373    0.0831 C   0  0  0

+   -2.2825    1.8344    0.0675 C   0  0  0

+    4.0231    0.2826    0.0188 N   0  3  0

+   -3.9104   -2.3075    0.8589 C   0  0  0

+   -3.5427   -0.6893   -0.8138 O   0  0  0

+   -2.5906    3.0958    0.8324 C   0  0  0

+   -3.0140    1.4749   -0.8244 O   0  0  0

+    5.0085   -0.4295    0.0920 O   0  0  0

+    4.1471    1.4942    0.0021 O   0  5  0

+   -1.9183    0.0643    0.0000 H   0  0  0

+    0.4880   -2.6080    0.0000 H   0  0  0

+    3.0566   -2.3718    0.0000 H   0  0  0

+   -4.6460   -1.6607    0.0000 H   0  0  0

+   -4.5572   -3.0431    0.0000 H   0  0  0

+   -3.1748   -2.9543    0.0000 H   0  0  0

+   -1.6390    3.3282    0.0000 H   0  0  0

+   -2.8230    4.0474    0.0000 H   0  0  0

+   -3.5422    2.8634    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

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+  5  9  1  0

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+  7  8  2  0

+  2 18  1  0

+  4 19  1  0

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+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+544-63-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 43                          1 V2000

+    0.4727   -0.5762    0.0000 C   0  0  0

+   -0.7473    0.3470    0.0000 C   0  0  0

+    1.7498    0.2664    0.0000 C   0  0  0

+   -2.0244   -0.4956    0.0000 C   0  0  0

+    2.9699   -0.6568    0.0000 C   0  0  0

+   -3.2445    0.4275    0.0000 C   0  0  0

+    4.2470    0.1858    0.0000 C   0  0  0

+   -4.5216   -0.4151    0.0000 C   0  0  0

+    5.4671   -0.7374    0.0000 C   0  0  0

+   -5.7417    0.5081    0.0000 C   0  0  0

+    6.7249    0.0926    0.0000 C   0  0  0

+   -7.0187   -0.3345    0.0000 C   0  0  0

+    7.9253   -0.5081    0.0000 O   0  0  0

+    6.6529    1.2987    0.0000 O   0  0  0

+   -8.2388    0.5887    0.0000 C   0  0  0

+   -9.5159   -0.2539    0.0000 C   0  0  0

+   -0.3187   -1.4071    0.0000 H   0  0  0

+    1.2089   -1.4565    0.0000 H   0  0  0

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+   -2.8158   -1.3266    0.0000 H   0  0  0

+   -1.2882   -1.3758    0.0000 H   0  0  0

+    2.1785   -1.4877    0.0000 H   0  0  0

+    3.7061   -1.5371    0.0000 H   0  0  0

+   -2.4531    1.2585    0.0000 H   0  0  0

+   -3.9807    1.3077    0.0000 H   0  0  0

+    5.0384    1.0167    0.0000 H   0  0  0

+    3.5108    1.0661    0.0000 H   0  0  0

+   -5.3130   -1.2460    0.0000 H   0  0  0

+   -3.7854   -1.2954    0.0000 H   0  0  0

+    4.6757   -1.5684    0.0000 H   0  0  0

+    6.2033   -1.6176    0.0000 H   0  0  0

+   -4.9503    1.3391    0.0000 H   0  0  0

+   -6.4779    1.3883    0.0000 H   0  0  0

+   -7.8101   -1.1655    0.0000 H   0  0  0

+   -6.2825   -1.2147    0.0000 H   0  0  0

+    8.9515   -1.0216    0.0000 H   0  0  0

+   -7.4474    1.4196    0.0000 H   0  0  0

+   -8.9750    1.4690    0.0000 H   0  0  0

+  -10.1478    0.7039    0.0000 H   0  0  0

+  -10.4737   -0.8858    0.0000 H   0  0  0

+   -8.8840   -1.2117    0.0000 H   0  0  0

+  1  2  1  0

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+ 13 39  1  0

+ 15 40  1  0

+ 15 41  1  0

+ 16 42  1  0

+ 16 43  1  0

+ 16 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1728-32-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.7680   -0.2151    0.2389 C   0  0  0

+    0.2122   -1.2440    0.7282 C   0  0  0

+   -0.4099    1.0537    0.0488 C   0  0  0

+   -2.0433   -0.5877   -0.0199 O   0  0  0

+    1.3106   -1.4112   -0.2839 C   0  0  0

+    0.9273    1.5433    0.3143 C   0  0  0

+   -2.7337    0.5824   -0.4628 C   0  0  0

+    2.1301   -0.4176   -0.5889 C   0  0  0

+    2.0535    0.8915    0.0320 C   0  0  0

+   -0.6751   -1.6804    0.0000 H   0  0  0

+    0.3629   -2.2212    0.0000 H   0  0  0

+   -1.1351    1.7258    0.0000 H   0  0  0

+    1.6636   -2.3348    0.0000 H   0  0  0

+    1.0131    2.5283    0.0000 H   0  0  0

+   -1.8821    1.0849    0.0000 H   0  0  0

+   -3.2362    1.4340    0.0000 H   0  0  0

+   -3.5853    0.0799    0.0000 H   0  0  0

+    3.0700   -0.7245    0.0000 H   0  0  0

+    2.8953    1.4103    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  2  0

+  6  9  2  0

+  8  9  1  0

+  2 10  1  0

+  2 11  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+26148-68-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+    0.3096   -0.5710   -0.0011 C   0  0  0

+   -1.1621   -0.4982   -0.0006 C   0  0  0

+    0.7773    0.7521   -0.0004 C   0  0  0

+    1.2224   -1.6264    0.0030 C   0  0  0

+   -1.4897    0.8659    0.0004 C   0  0  0

+   -2.1717   -1.4576   -0.0014 C   0  0  0

+   -0.3135    1.5964    0.0005 N   0  0  0

+    2.0843    0.9904   -0.0002 N   0  0  0

+    2.5704   -1.3259    0.0010 C   0  0  0

+   -2.8281    1.2452    0.0010 C   0  0  0

+   -3.4921   -1.0623   -0.0012 C   0  0  0

+    2.9700    0.0088   -0.0007 C   0  0  0

+   -3.8175    0.2854    0.0007 C   0  0  0

+    4.3254    0.3142   -0.0010 N   0  0  0

+    0.8958   -2.6147    0.0000 H   0  0  0

+   -1.9298   -2.4700    0.0000 H   0  0  0

+   -0.2600    2.6359    0.0000 H   0  0  0

+    3.2796   -2.0878    0.0000 H   0  0  0

+   -3.0826    2.2545    0.0000 H   0  0  0

+   -4.2477   -1.7782    0.0000 H   0  0  0

+   -4.8174    0.5749    0.0000 H   0  0  0

+    5.0313   -0.4508    0.0000 H   0  0  0

+    4.6350    1.3080    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  8 12  1  0

+ 10 13  2  0

+ 12 14  1  0

+  5  7  1  0

+  9 12  2  0

+ 11 13  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2945-03-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    2.9561   -0.0016    0.4076 C   0  0  0

+    1.5654   -0.0038    0.9881 C   0  0  0

+    3.5941    1.1967    0.1458 C   0  0  0

+    3.5960   -1.1976    0.1422 C   0  0  0

+    0.5827    0.0003   -0.0985 N   0  0  0

+    4.8695    1.1986   -0.3866 C   0  0  0

+    4.8719   -1.1957   -0.3903 C   0  0  0

+   -0.7350   -0.0007    0.1846 C   0  0  0

+    5.5074    0.0023   -0.6574 C   0  0  0

+   -1.7458    0.0035   -0.9331 C   0  0  0

+   -1.1072   -0.0051    1.3389 O   0  0  0

+   -3.5601    0.0007   -0.1758 Br  0  0  0

+    1.0622   -0.8709    0.0000 H   0  0  0

+    2.0664   -0.8722    0.0000 H   0  0  0

+    3.0774    2.0558    0.0000 H   0  0  0

+    3.0814   -2.0580    0.0000 H   0  0  0

+    0.5844    1.0028    0.0000 H   0  0  0

+    5.3847    2.0586    0.0000 H   0  0  0

+    5.3893   -2.0544    0.0000 H   0  0  0

+    6.5099    0.0034    0.0000 H   0  0  0

+   -1.2426    0.8706    0.0000 H   0  0  0

+   -2.2468    0.8719    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  8 10  1  0

+  8 11  2  0

+ 10 12  1  0

+  7  9  2  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1874-23-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.7744    0.2023   -0.0033 C   0  0  0

+   -0.3431   -0.5540   -0.0030 O   0  0  0

+    0.3959    1.5153   -0.0008 C   0  0  0

+    2.1515   -0.2966   -0.0003 C   0  0  0

+   -1.4191    0.2431   -0.0005 C   0  0  0

+   -1.0071    1.5304    0.0010 C   0  0  0

+    3.1836    0.5721   -0.0009 O   0  0  0

+    2.3645   -1.4940    0.0027 O   0  0  0

+   -2.8280   -0.2109    0.0006 N   0  3  0

+    4.5488    0.0775    0.0021 C   0  0  0

+   -3.7312    0.6062    0.0030 O   0  0  0

+   -3.0841   -1.4017   -0.0009 O   0  5  0

+    1.0092    2.3214    0.0000 H   0  0  0

+   -1.5998    2.3517    0.0000 H   0  0  0

+    4.2038   -0.8748    0.0000 H   0  0  0

+    5.5011   -0.2675    0.0000 H   0  0  0

+    4.8938    1.0298    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  7 10  1  0

+  9 11  2  0

+  9 12  1  0

+  5  6  2  0

+  3 13  1  0

+  6 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1187-42-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.4863   -0.4790   -0.0015 C   0  0  0

+   -0.4863    0.4790   -0.0001 C   0  0  0

+    1.8667   -0.0980   -0.0010 C   0  0  0

+    0.1359   -1.8272    0.0023 N   0  0  0

+   -1.8667    0.0980   -0.0006 C   0  0  0

+   -0.1359    1.8272    0.0019 N   0  0  0

+    2.9617    0.2042   -0.0006 N   0  0  0

+   -2.9617   -0.2042   -0.0010 N   0  0  0

+   -0.8712   -2.1052    0.0000 H   0  0  0

+    0.8802   -2.5604    0.0000 H   0  0  0

+    0.8712    2.1052    0.0000 H   0  0  0

+   -0.8802    2.5604    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  2  1  0

+  7  3  3  0

+  8  5  3  0

+  4  9  1  0

+  4 10  1  0

+  6 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+612-62-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.7279    0.5453   -0.0030 C   0  0  0

+   -1.1338   -0.8122   -0.0009 C   0  0  0

+    0.5736    0.8507   -0.0025 N   0  0  0

+   -1.7091    1.5521    0.0001 C   0  0  0

+   -0.1502   -1.8193    0.0013 C   0  0  0

+   -2.5023   -1.1272   -0.0005 C   0  0  0

+    1.4935   -0.0850    0.0000 C   0  0  0

+   -3.0265    1.2111    0.0052 C   0  0  0

+    1.1613   -1.4395    0.0013 C   0  0  0

+   -3.4235   -0.1247   -0.0022 C   0  0  0

+    3.1674    0.3750    0.0005 Cl  0  0  0

+   -1.4277    2.5591    0.0000 H   0  0  0

+   -0.4166   -2.8304    0.0000 H   0  0  0

+   -2.8120   -2.1259    0.0000 H   0  0  0

+   -3.7526    1.9635    0.0000 H   0  0  0

+    1.9158   -2.1634    0.0000 H   0  0  0

+   -4.4422   -0.3602    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  7  9  2  0

+  8 10  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+56-49-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+   -1.8135   -0.1439    0.0035 C   0  0  0

+   -1.0097   -1.2686    0.0041 C   0  0  0

+   -1.2898    1.2128    0.0017 C   0  0  0

+   -3.1839   -0.4063   -0.0013 C   0  0  0

+    0.3678   -1.0832    0.0021 C   0  0  0

+   -1.9166   -2.4752    0.0064 C   0  0  0

+    0.0959    1.3941    0.0013 C   0  0  0

+   -2.2245    2.2666    0.0009 C   0  0  0

+   -3.3524   -1.9062   -0.0040 C   0  0  0

+   -4.0354    0.6527   -0.0024 C   0  0  0

+    0.9204    0.2753    0.0011 C   0  0  0

+    1.2771   -2.2266    0.0006 C   0  0  0

+   -3.5532    1.9641    0.0016 C   0  0  0

+   -5.5225    0.4090   -0.0077 C   0  0  0

+    2.3832    0.4341    0.0005 C   0  0  0

+    2.6113   -2.0471   -0.0024 C   0  0  0

+    3.2037   -0.7131   -0.0032 C   0  0  0

+    2.9650    1.7026    0.0048 C   0  0  0

+    4.5968   -0.5573   -0.0066 C   0  0  0

+    4.3367    1.8232    0.0030 C   0  0  0

+    5.1436    0.6932   -0.0038 C   0  0  0

+   -2.3879   -3.4114    0.0000 H   0  0  0

+   -1.0260   -3.0279    0.0000 H   0  0  0

+    0.5068    2.3583    0.0000 H   0  0  0

+   -1.9041    3.2646    0.0000 H   0  0  0

+   -4.3796   -1.6976    0.0000 H   0  0  0

+   -3.6509   -2.9109    0.0000 H   0  0  0

+    0.8858   -3.1989    0.0000 H   0  0  0

+   -4.2452    2.7513    0.0000 H   0  0  0

+   -5.6920    1.4433    0.0000 H   0  0  0

+   -6.5568    0.2395    0.0000 H   0  0  0

+   -5.3530   -0.6253    0.0000 H   0  0  0

+    3.2400   -2.8857    0.0000 H   0  0  0

+    2.3609    2.5592    0.0000 H   0  0  0

+    5.2185   -1.4011    0.0000 H   0  0  0

+    4.7751    2.7753    0.0000 H   0  0  0

+    6.1861    0.8020    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  1  0

+  8 13  2  0

+ 10 14  1  0

+ 11 15  1  0

+ 12 16  2  0

+ 15 17  1  0

+ 15 18  2  0

+ 17 19  2  0

+ 18 20  1  0

+ 19 21  1  0

+  6  9  1  0

+  7 11  2  0

+ 10 13  1  0

+ 16 17  1  0

+ 20 21  2  0

+  6 22  1  0

+  6 23  1  0

+  7 24  1  0

+  8 25  1  0

+  9 26  1  0

+  9 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+ 14 32  1  0

+ 16 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97461-43-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -0.3498    1.0737   -0.0071 C   0  0  0

+   -1.0613   -0.0602   -0.1774 O   0  0  0

+    1.0592    1.1917   -0.0703 C   0  0  0

+   -1.2417    2.0989    0.2339 C   0  0  0

+   -2.3676    0.2092   -0.0475 C   0  0  0

+    1.8461    0.2127    0.4449 C   0  0  0

+   -2.5231    1.5290    0.2006 C   0  0  0

+   -3.4645   -0.7776   -0.1675 N   0  3  0

+    3.1198   -0.0368   -0.1134 C   0  0  0

+    1.3610   -0.6079    1.6121 C   0  0  0

+   -4.6214   -0.4219   -0.0303 O   0  0  0

+   -3.2103   -1.9451   -0.4034 O   0  5  0

+    3.9023   -1.0103    0.3989 O   0  0  0

+    3.5116    0.6259   -1.0560 O   0  0  0

+    5.1080   -1.0176   -0.3682 C   0  0  0

+    1.4428    2.0863    0.0000 H   0  0  0

+   -1.0310    3.0493    0.0000 H   0  0  0

+   -3.3691    2.0106    0.0000 H   0  0  0

+    0.5230   -0.1125    0.0000 H   0  0  0

+    0.8656   -1.4459    0.0000 H   0  0  0

+    2.1990   -1.1033    0.0000 H   0  0  0

+    5.1021   -1.9910    0.0000 H   0  0  0

+    6.0814   -1.0235    0.0000 H   0  0  0

+    5.1139   -0.0442    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  6 10  1  0

+  8 11  2  0

+  8 12  1  0

+  9 13  1  0

+  9 14  2  0

+ 13 15  1  0

+  5  7  2  0

+  3 16  1  0

+  4 17  1  0

+  7 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 15 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+60-09-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    1.3151    0.3079   -0.0013 C   0  0  0

+   -0.0313    0.5287   -0.0015 N   0  0  0

+    2.2031    1.3890   -0.0014 C   0  0  0

+    1.8115   -1.0005    0.0046 C   0  0  0

+   -0.8485   -0.4694   -0.0015 N   0  0  0

+    3.5608    1.1621   -0.0013 C   0  0  0

+    3.1701   -1.2191    0.0047 C   0  0  0

+   -2.1977   -0.2482   -0.0016 C   0  0  0

+    4.0505   -0.1406   -0.0012 C   0  0  0

+   -3.0862   -1.3271   -0.0016 C   0  0  0

+   -2.6950    1.0576    0.0041 C   0  0  0

+    5.4246   -0.3659   -0.0016 N   0  0  0

+   -4.4456   -1.0963   -0.0017 C   0  0  0

+   -4.0574    1.2730    0.0039 C   0  0  0

+   -4.9309    0.2000   -0.0019 C   0  0  0

+    1.8387    2.3608    0.0000 H   0  0  0

+    1.1558   -1.8050    0.0000 H   0  0  0

+    4.2202    1.9636    0.0000 H   0  0  0

+    3.5390   -2.1893    0.0000 H   0  0  0

+   -2.7236   -2.2996    0.0000 H   0  0  0

+   -2.0409    1.8634    0.0000 H   0  0  0

+    5.7913   -1.3369    0.0000 H   0  0  0

+    6.0822    0.4371    0.0000 H   0  0  0

+   -5.1066   -1.8965    0.0000 H   0  0  0

+   -4.4282    2.2424    0.0000 H   0  0  0

+   -5.9551    0.3679    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  1  0

+  8 11  2  0

+  9 12  1  0

+ 10 13  2  0

+ 11 14  1  0

+ 13 15  1  0

+  7  9  1  0

+ 14 15  2  0

+  3 16  1  0

+  4 17  1  0

+  6 18  1  0

+  7 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6428-94-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    1.0960    0.5129   -0.0015 C   0  0  0

+   -0.2541    0.7297   -0.0015 N   0  0  0

+    1.9806    1.5944   -0.0018 C   0  0  0

+    1.5977   -0.7915    0.0046 C   0  0  0

+   -1.0680   -0.2710   -0.0012 N   0  0  0

+    3.3413    1.3680   -0.0013 C   0  0  0

+    2.9604   -1.0024    0.0050 C   0  0  0

+   -2.4135   -0.0550   -0.0012 C   0  0  0

+    3.8307    0.0738   -0.0006 C   0  0  0

+   -3.3024   -1.1421   -0.0009 C   0  0  0

+   -2.9155    1.2511    0.0043 C   0  0  0

+    5.2922   -0.1609   -0.0006 N   0  3  0

+   -4.6670   -0.9134   -0.0010 C   0  0  0

+   -2.8246   -2.4126   -0.0011 O   0  0  0

+   -4.2750    1.4645    0.0043 C   0  0  0

+    5.7263   -1.2990    0.0000 O   0  0  0

+    6.0608    0.7840   -0.0013 O   0  5  0

+   -5.1537    0.3858   -0.0012 C   0  0  0

+   -6.4936    0.6055   -0.0013 O   0  0  0

+    1.6154    2.5641    0.0000 H   0  0  0

+    0.9473   -1.5981    0.0000 H   0  0  0

+    3.9985    2.1690    0.0000 H   0  0  0

+    3.3337   -1.9689    0.0000 H   0  0  0

+   -2.2642    2.0569    0.0000 H   0  0  0

+   -5.3259   -1.7130    0.0000 H   0  0  0

+   -2.4599   -3.3824    0.0000 H   0  0  0

+   -4.6456    2.4321    0.0000 H   0  0  0

+   -7.5161    0.7732    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  4  7  2  0

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+  6  9  2  0

+  8 10  2  0

+  8 11  1  0

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+  7  9  1  0

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+  7 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 19 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+161697-00-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+   -0.1367    0.4065    0.0032 C   0  0  0

+   -0.3601   -0.9943    0.0010 C   0  0  0

+    1.1796    0.8946    0.0027 C   0  0  0

+   -1.1819    1.2422    0.0003 N   0  0  0

+   -1.6128   -1.4617    0.0010 N   0  0  0

+    0.7395   -1.8718   -0.0017 C   0  0  0

+    2.2335    0.0075    0.0000 C   0  0  0

+    1.4380    2.3793    0.0055 C   0  0  0

+   -2.4030    0.7574   -0.0047 C   0  0  0

+   -2.6223   -0.6212    0.0031 C   0  0  0

+    2.0038   -1.3749   -0.0022 C   0  0  0

+    3.5420    0.4899   -0.0005 N   0  0  0

+   -3.5792    1.6995   -0.0075 C   0  0  0

+   -4.0331   -1.1511    0.0032 C   0  0  0

+    4.6681   -0.4470   -0.0034 C   0  0  0

+    0.5832   -2.9091    0.0000 H   0  0  0

+    2.4714    2.1994    0.0000 H   0  0  0

+    1.6179    3.4127    0.0000 H   0  0  0

+    0.4046    2.5592    0.0000 H   0  0  0

+    2.8191   -2.0349    0.0000 H   0  0  0

+    3.7199    1.5237    0.0000 H   0  0  0

+   -2.9234    2.5182    0.0000 H   0  0  0

+   -4.3979    2.3553    0.0000 H   0  0  0

+   -4.2350    0.8808    0.0000 H   0  0  0

+   -4.4019   -0.1691    0.0000 H   0  0  0

+   -5.0151   -1.5199    0.0000 H   0  0  0

+   -3.6643   -2.1331    0.0000 H   0  0  0

+    3.9972   -1.2534    0.0000 H   0  0  0

+    5.4745   -1.1179    0.0000 H   0  0  0

+    5.3390    0.3594    0.0000 H   0  0  0

+  1  2  2  0

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+ 14 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2304-83-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -0.2699    0.6620    0.0018 C   0  0  0

+   -1.0490   -0.5214    0.0006 C   0  0  0

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+   -0.9038    1.9209   -0.0023 C   0  0  0

+   -2.5109   -0.3989    0.0008 C   0  0  0

+   -0.4294   -1.7713   -0.0004 C   0  0  0

+    1.7350   -0.7128   -0.0001 C   0  0  0

+    1.9709    1.7629    0.0020 C   0  0  0

+   -2.2495    2.0337   -0.0076 C   0  0  0

+   -3.0852    0.8920    0.0025 C   0  0  0

+   -3.3358   -1.5250   -0.0009 C   0  0  0

+    0.9469   -1.8650   -0.0003 C   0  0  0

+    3.2103   -0.8106   -0.0006 C   0  0  0

+    3.3186    1.6987    0.0011 C   0  0  0

+   -4.4807    1.0205    0.0027 C   0  0  0

+   -4.7034   -1.3654   -0.0011 C   0  0  0

+    4.0002    0.4611    0.0006 C   0  0  0

+    3.7645   -1.8900   -0.0014 O   0  0  0

+   -5.2668   -0.0954    0.0014 C   0  0  0

+    5.2153    0.4292    0.0001 O   0  0  0

+   -0.3156    2.7919    0.0000 H   0  0  0

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+   -4.9214    1.9747    0.0000 H   0  0  0

+   -5.3266   -2.2117    0.0000 H   0  0  0

+   -6.3128    0.0075    0.0000 H   0  0  0

+  1  2  2  0

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+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 19 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4659-45-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.0012    0.2467   -0.1337 C   0  0  0

+   -1.2134    0.9331    0.0047 C   0  0  0

+    1.2063    0.9408    0.0033 C   0  0  0

+    0.0033   -1.1974   -0.4157 C   0  0  0

+   -1.2084    2.2866    0.2748 C   0  0  0

+   -2.7185    0.0845   -0.1634 Cl  0  0  0

+    1.1928    2.2947    0.2735 C   0  0  0

+    2.7167    0.1018   -0.1653 Cl  0  0  0

+    0.0015   -1.5914   -1.5632 O   0  0  0

+    0.0114   -2.3374    0.8935 Cl  0  0  0

+   -0.0098    2.9651    0.4088 C   0  0  0

+   -2.0998    2.8085    0.0000 H   0  0  0

+    2.0809    2.8223    0.0000 H   0  0  0

+   -0.0132    3.9981    0.0000 H   0  0  0

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+  4 10  1  0

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+  7 11  2  0

+  5 12  1  0

+  7 13  1  0

+ 11 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105427-03-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+    2.7404    0.1776   -0.6127 C   0  0  0

+    1.3107   -0.2013   -0.3241 C   0  0  0

+    3.2652    1.0786    0.5070 C   0  0  0

+    3.5832   -0.3126    0.4320 O   0  0  0

+    0.3697    0.7567   -0.2091 N   0  0  0

+    1.0068   -1.3684   -0.1954 O   0  0  0

+   -0.9769    0.4019   -0.0729 C   0  0  0

+   -1.9599    1.3825   -0.0894 C   0  0  0

+   -1.3337   -0.9324    0.0733 C   0  0  0

+   -3.2884    1.0289    0.0448 C   0  0  0

+   -2.6636   -1.2793    0.2070 C   0  0  0

+   -3.6399   -0.2998    0.1955 C   0  0  0

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+  5 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+134308-13-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+    0.1479   -0.0437    0.8331 C   0  0  0

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+    3.2979    1.4357   -0.5921 N   0  3  0

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+   -4.7519    0.4250    0.2467 C   0  0  0

+   -3.3924   -0.3055   -1.5921 C   0  0  0

+    3.8115   -1.3234   -0.5857 O   0  0  0

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+    3.8935    1.2319   -1.6348 O   0  5  0

+   -4.6365   -0.0125   -1.0609 C   0  0  0

+   -5.8705   -0.1651   -1.9124 C   0  0  0

+    0.8772    1.8194    0.0000 H   0  0  0

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+ 20 29  1  0

+ 20 30  1  0

+ 20 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97747-88-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 70 74                          1 V2000

+   -1.3348   -0.6541    0.0271 C   0  0  0

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+ 33 70  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+85-60-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 66 67                          1 V2000

+    0.0444    1.8915   -0.4312 C   0  0  0

+   -1.2464    1.2518    0.0110 C   0  0  0

+    1.2078    1.1118    0.1252 C   0  0  0

+    0.1156    1.8928   -1.9595 C   0  0  0

+   -1.5847   -0.0079   -0.4471 C   0  0  0

+   -2.0879    1.9235    0.8788 C   0  0  0

+    1.4488   -0.1768   -0.3150 C   0  0  0

+    2.0357    1.6879    1.0706 C   0  0  0

+    1.3434    2.6856   -2.4122 C   0  0  0

+   -2.7674   -0.5968   -0.0429 C   0  0  0

+   -3.2716    1.3393    1.2856 C   0  0  0

+   -1.7134    3.2942    1.3808 C   0  0  0

+    2.5148   -0.8934    0.1930 C   0  0  0

+    3.1033    0.9753    1.5820 C   0  0  0

+    1.7738    3.0947    1.5435 C   0  0  0

+    1.4146    2.6869   -3.9405 C   0  0  0

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+    2.7766   -2.2978   -0.2868 C   0  0  0

+   -4.7797   -0.4999    1.2222 O   0  0  0

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+   -4.4468   -1.8920   -1.3278 C   0  0  0

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+ 28 65  1  0

+ 28 66  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108-01-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+    0.0917    0.4443   -0.7374 C   0  0  0

+   -0.8328   -0.0710    0.2812 N   0  0  0

+    1.4451    0.7472   -0.0912 C   0  0  0

+   -1.9622    0.8666    0.3393 C   0  0  0

+   -1.3638   -1.3401   -0.2341 C   0  0  0

+    2.0723   -0.4768    0.2968 O   0  0  0

+    0.3041    1.4540    0.0000 H   0  0  0

+   -0.7391    1.0562    0.0000 H   0  0  0

+    2.3998    1.1386    0.0000 H   0  0  0

+    1.1356    1.7315    0.0000 H   0  0  0

+   -1.3032    1.6605    0.0000 H   0  0  0

+   -2.7561    1.5256    0.0000 H   0  0  0

+   -2.6212    0.0727    0.0000 H   0  0  0

+   -2.3156   -0.9419    0.0000 H   0  0  0

+   -1.7621   -2.2919    0.0000 H   0  0  0

+   -0.4120   -1.7384    0.0000 H   0  0  0

+    2.5428   -1.3950    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+22994-85-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+    2.4532    0.8279    0.5542 N   0  0  0

+    3.3432   -0.0902    0.1198 C   0  0  0

+    3.0423    2.0565    0.4230 C   0  0  0

+    1.1065    0.5596    1.0645 C   0  0  0

+    4.4281    0.5266   -0.2619 N   0  0  0

+    3.1246   -1.5538    0.0832 N   0  3  0

+    4.2711    1.8470   -0.0867 C   0  0  0

+    0.1227    0.5843   -0.0767 C   0  0  0

+    3.4776   -2.1982   -0.8882 O   0  0  0

+    2.5917   -2.1137    1.0245 O   0  5  0

+   -1.1860    0.3618    0.1567 N   0  0  0

+    0.5085    0.8043   -1.2053 O   0  0  0

+   -2.1424    0.3858   -0.9528 C   0  0  0

+   -3.5277    0.1098   -0.4278 C   0  0  0

+   -4.3319    1.1559   -0.0161 C   0  0  0

+   -3.9964   -1.1893   -0.3632 C   0  0  0

+   -5.6028    0.9027    0.4656 C   0  0  0

+   -5.2670   -1.4424    0.1183 C   0  0  0

+   -6.0693   -0.3965    0.5355 C   0  0  0

+    2.5919    2.9272    0.0000 H   0  0  0

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+   -3.9872    2.0735    0.0000 H   0  0  0

+   -3.3570   -1.9323    0.0000 H   0  0  0

+   -6.2428    1.6452    0.0000 H   0  0  0

+   -5.6122   -2.3599    0.0000 H   0  0  0

+   -7.0378   -0.5477    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

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+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+71382-54-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+   -0.1027   -0.3611   -0.0981 C   0  0  0

+   -0.0235   -1.7367   -0.1800 C   0  0  0

+    1.1027    0.4982   -0.0808 C   0  0  0

+   -1.3810    0.2510   -0.0220 C   0  0  0

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+   -1.1766   -2.5172   -0.1958 C   0  0  0

+    2.3870   -0.0343   -0.1454 C   0  0  0

+    0.9419    1.8850    0.0026 C   0  0  0

+   -2.5425   -0.5565   -0.0330 C   0  0  0

+   -1.5095    1.6449    0.0643 C   0  0  0

+    2.5805   -1.5296   -0.2338 C   0  0  0

+    2.0647   -2.1595    0.9890 N   0  0  0

+   -2.4135   -1.9530   -0.1302 C   0  0  0

+    3.4871    0.7976   -0.1276 C   0  0  0

+    2.0475    2.7085    0.0202 C   0  0  0

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+   -2.7496    2.2038    0.1367 C   0  0  0

+    3.3194    2.1687   -0.0452 C   0  0  0

+   -3.8946    1.4102    0.1260 C   0  0  0

+    1.2557   -3.4567    0.0000 H   0  0  0

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+  1  2  2  0

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+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+120-83-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.9258    0.2860    0.0029 C   0  0  0

+   -1.1451   -1.0846    0.0006 C   0  0  0

+    0.3662    0.7780    0.0028 C   0  0  0

+   -2.2726    1.3814   -0.0014 Cl  0  0  0

+   -0.0672   -1.9574   -0.0018 C   0  0  0

+   -2.4147   -1.5708    0.0011 O   0  0  0

+    1.4395   -0.0950    0.0005 C   0  0  0

+    1.2223   -1.4616   -0.0018 C   0  0  0

+    3.0610    0.5250   -0.0002 Cl  0  0  0

+    0.5310    1.8026    0.0000 H   0  0  0

+   -0.2293   -2.9825    0.0000 H   0  0  0

+   -3.3839   -1.9420    0.0000 H   0  0  0

+    2.0288   -2.1147    0.0000 H   0  0  0

+  1  2  2  0

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+  1  4  1  0

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+  3  7  2  0

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+  7  9  1  0

+  7  8  1  0

+  3 10  1  0

+  5 11  1  0

+  6 12  1  0

+  8 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+86-59-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    2.0999   -0.5578    0.0010 C   0  0  0

+    1.9172   -1.7592    0.0022 O   0  0  0

+    3.3552   -0.0671   -0.0047 O   0  0  0

+    0.9496    0.3621   -0.0002 C   0  0  0

+   -0.3743   -0.1465   -0.0001 C   0  0  0

+    1.1503    1.7357    0.0042 C   0  0  0

+   -1.4589    0.7635   -0.0014 C   0  0  0

+   -0.6069   -1.4593    0.0007 N   0  0  0

+    0.0717    2.6100    0.0031 C   0  0  0

+   -1.2104    2.1458   -0.0031 C   0  0  0

+   -2.7729    0.2574   -0.0013 C   0  0  0

+   -1.8295   -1.9363    0.0003 C   0  0  0

+   -2.9415   -1.0985    0.0000 C   0  0  0

+    4.3250    0.3120    0.0000 H   0  0  0

+    2.1202    2.1144    0.0000 H   0  0  0

+    0.2447    3.6368    0.0000 H   0  0  0

+   -2.0063    2.8171    0.0000 H   0  0  0

+   -3.5933    0.8986    0.0000 H   0  0  0

+   -1.9715   -2.9678    0.0000 H   0  0  0

+   -3.9003   -1.5046    0.0000 H   0  0  0

+  2  1  2  0

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+  6 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 13 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110-86-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+   -1.4255   -0.0005    0.0000 C   0  0  0

+   -0.7151   -1.1914    0.0000 C   0  0  0

+   -0.7164    1.1907    0.0000 C   0  0  0

+    0.6661   -1.1516    0.0000 C   0  0  0

+    0.6653    1.1521    0.0000 C   0  0  0

+    1.3078    0.0006    0.0000 N   0  0  0

+   -2.4620   -0.0010    0.0000 H   0  0  0

+   -1.2139   -2.1000    0.0000 H   0  0  0

+   -1.2160    2.0988    0.0000 H   0  0  0

+    1.2041   -2.0376    0.0000 H   0  0  0

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+  1  2  1  0

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+  3  5  1  0

+  4  6  1  0

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+  1  7  1  0

+  2  8  1  0

+  3  9  1  0

+  4 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+23102-68-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 22                          1 V2000

+    0.7613   -2.0587   -0.3574 C   0  0  0

+   -0.7614   -2.0587   -0.3577 C   0  0  0

+    1.4979   -0.7330   -0.1900 C   0  0  0

+   -0.0002   -2.3051    0.8264 O   0  0  0

+   -1.4979   -0.7329   -0.1902 C   0  0  0

+    0.7591    0.4409   -0.0419 C   0  0  0

+    2.8668   -0.6498   -0.1789 C   0  0  0

+   -0.7591    0.4410   -0.0417 C   0  0  0

+   -2.8668   -0.6496   -0.1793 C   0  0  0

+    1.4648    1.6253    0.1080 C   0  0  0

+    3.1589    1.0903    0.0411 S   0  0  0

+   -1.4647    1.6253    0.1085 C   0  0  0

+   -3.1588    1.0904    0.0412 S   0  0  0

+    1.4530   -2.8997    0.0000 H   0  0  0

+   -1.4531   -2.8996    0.0000 H   0  0  0

+    3.5950   -1.4593    0.0000 H   0  0  0

+   -3.5951   -1.4591    0.0000 H   0  0  0

+    1.0774    2.6429    0.0000 H   0  0  0

+   -1.0772    2.6429    0.0000 H   0  0  0

+  1  2  1  0

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+  1 14  1  0

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+  7 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 12 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+873-69-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.1124   -0.2890    0.0029 C   0  0  0

+    1.0580   -1.3149    0.0013 C   0  0  0

+    0.4968    0.9823    0.0019 N   0  0  0

+   -1.3274   -0.6193   -0.0004 C   0  0  0

+    2.4032   -0.9891   -0.0014 C   0  0  0

+    1.7698    1.3182   -0.0006 C   0  0  0

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+   -3.5880    0.0108   -0.0022 O   0  0  0

+    0.7569   -2.3084    0.0000 H   0  0  0

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+    2.0342    2.3220    0.0000 H   0  0  0

+    3.7609    0.6276    0.0000 H   0  0  0

+   -4.5998   -0.2213    0.0000 H   0  0  0

+  1  2  1  0

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+  2 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  8 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+58071-32-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+207213                          1 V2000

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+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2122-77-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.9262   -0.0710   -0.1280 C   0  0  0

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+   -1.4750   -2.7254   -0.0591 Cl  0  0  0

+    1.2946    0.8284   -0.0350 C   0  0  0

+   -2.4864    1.5276   -0.2812 C   0  0  0

+    1.8101   -0.4547    0.0425 C   0  0  0

+    2.3648    2.1953   -0.0253 Cl  0  0  0

+   -3.9868    1.8090   -0.3836 C   0  0  0

+    3.5261   -0.6945    0.1495 Cl  0  0  0

+   -4.6508    1.2764    0.7643 O   0  0  0

+   -0.4605    1.9852    0.0000 H   0  0  0

+    1.3501   -2.5084    0.0000 H   0  0  0

+   -1.4478    1.5689    0.0000 H   0  0  0

+   -2.4108    2.5642    0.0000 H   0  0  0

+   -3.5612    2.7573    0.0000 H   0  0  0

+   -4.8090    2.4449    0.0000 H   0  0  0

+   -5.4616    0.6261    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  7 10  1  0

+  8 11  1  0

+  9 12  1  0

+ 11 13  1  0

+  7  9  1  0

+  3 14  1  0

+  5 15  1  0

+  8 16  1  0

+  8 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 13 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+74-83-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  5  4                          1 V2000

+   -1.7091    0.0000    0.0000 C   0  0  0

+    0.2569    0.0000    0.0000 Br  0  0  0

+   -1.7091    1.4745    0.0000 H   0  0  0

+   -3.1836    0.0000    0.0000 H   0  0  0

+   -1.7091   -1.4745    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107-21-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.6999   -0.6665   -0.3088 C   0  0  0

+   -0.6999   -0.6665    0.3088 C   0  0  0

+    1.4076    0.5003    0.1152 O   0  0  0

+   -1.4076    0.5003   -0.1152 O   0  0  0

+    0.5149   -1.6731    0.0000 H   0  0  0

+    1.6565   -1.0304    0.0000 H   0  0  0

+   -1.6565   -1.0304    0.0000 H   0  0  0

+   -0.5149   -1.6731    0.0000 H   0  0  0

+    1.9384    1.3754    0.0000 H   0  0  0

+   -1.9384    1.3754    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  1  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  4 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+151109-62-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 40                          1 V2000

+   -0.1202   -0.2205    0.0753 C   0  0  0

+   -0.8442   -1.4374    0.0255 C   0  0  0

+    1.2910   -0.2635    0.1402 C   0  0  0

+   -0.8142    0.9994    0.0652 C   0  0  0

+   -2.2478   -1.4095   -0.0359 C   0  0  0

+   -0.1473   -2.6601    0.0392 C   0  0  0

+    1.9407   -1.4896    0.1547 C   0  0  0

+    2.0868    0.9766    0.1918 C   0  0  0

+   -2.1685    1.0114    0.0097 C   0  0  0

+   -0.0521    2.2985    0.1157 C   0  0  0

+   -2.9092   -0.1931   -0.0478 C   0  0  0

+   -3.2492   -2.5379   -0.0955 C   0  0  0

+    1.2134   -2.6728    0.1031 C   0  0  0

+    3.4456   -1.5241    0.2274 C   0  0  1

+    3.3750    0.9413   -0.1273 C   0  0  0

+   -0.9528    3.3688    0.0914 F   0  0  0

+    0.7027    2.3509    1.2924 F   0  0  0

+    0.8011    2.3819   -0.9898 F   0  0  0

+   -4.3668   -0.3943   -0.1138 C   0  0  0

+   -4.6348   -1.8793   -0.1464 C   0  0  0

+    4.0296   -0.3453   -0.5484 C   0  0  2

+    3.8584   -1.4468    1.5933 O   0  0  0

+   -5.2058    0.4811   -0.1374 O   0  0  0

+    3.8249   -0.5480   -1.9481 O   0  0  0

+   -0.6804   -3.5678    0.0000 H   0  0  0

+    1.5947    1.9071    0.0000 H   0  0  0

+   -2.6780    1.9325    0.0000 H   0  0  0

+   -3.7884   -3.4420    0.0000 H   0  0  0

+   -2.3998   -3.1596    0.0000 H   0  0  0

+    1.7228   -3.5939    0.0000 H   0  0  0

+    3.5309   -2.5733    0.0000 H   0  0  0

+    3.9375    1.8310    0.0000 H   0  0  0

+   -5.6501   -1.6016    0.0000 H   0  0  0

+   -5.0010   -2.8662    0.0000 H   0  0  0

+    5.0822   -0.3397    0.0000 H   0  0  0

+    4.8930   -1.2531    0.0000 H   0  0  0

+    3.0769   -1.2887    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  8  1  0

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+ 15 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 24 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98033-23-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.4560    0.2082   -0.0023 C   0  0  0

+   -1.0004    0.0371   -0.0007 C   0  0  0

+    0.9860    1.5186   -0.0015 C   0  0  0

+    1.3183   -0.8883    0.0012 C   0  0  0

+   -1.8196    1.1887    0.0016 C   0  0  0

+   -1.5856   -1.2297   -0.0019 C   0  0  0

+    0.1119    2.6304    0.0013 C   0  0  0

+    2.3771    1.6984   -0.0030 C   0  0  0

+    2.6854   -0.6807    0.0000 C   0  0  0

+   -1.2272    2.4731    0.0018 C   0  0  0

+   -3.2142    1.0403    0.0031 C   0  0  0

+   -2.9615   -1.3445   -0.0008 C   0  0  0

+    3.2041    0.6160   -0.0052 C   0  0  0

+    3.5529   -1.7746    0.0040 N   0  0  0

+   -3.7666   -0.2053    0.0024 C   0  0  0

+   -3.5356   -2.5761   -0.0024 O   0  0  0

+    5.0021   -1.5602    0.0027 C   0  0  0

+    0.9330   -1.8619    0.0000 H   0  0  0

+   -0.9852   -2.0876    0.0000 H   0  0  0

+    0.5137    3.5973    0.0000 H   0  0  0

+    2.7799    2.6649    0.0000 H   0  0  0

+   -1.8422    3.3205    0.0000 H   0  0  0

+   -3.8308    1.8866    0.0000 H   0  0  0

+    4.2415    0.7579    0.0000 H   0  0  0

+    3.1677   -2.7483    0.0000 H   0  0  0

+   -4.8086   -0.3087    0.0000 H   0  0  0

+   -3.9780   -3.5252    0.0000 H   0  0  0

+    5.1553   -2.5960    0.0000 H   0  0  0

+    6.0379   -1.4070    0.0000 H   0  0  0

+    4.8489   -0.5244    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  8 13  2  0

+  9 14  1  0

+ 11 15  2  0

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+ 14 17  1  0

+  7 10  2  0

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+ 10 22  1  0

+ 11 23  1  0

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+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96910-70-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 41                          1 V2000

+    1.5241   -0.5100    0.0414 C   0  0  2

+    0.4561   -1.5692    0.2198 C   0  0  1

+    1.4353   -1.2903    1.3578 C   0  0  0

+    1.0632    0.9067    0.1844 C   0  0  0

+    2.6766   -0.7571   -0.8976 C   0  0  0

+   -0.9508   -1.1018    0.4661 C   0  0  1

+    0.6107   -2.8948   -0.5283 C   0  0  0

+   -0.0751    1.2265    0.7117 C   0  0  0

+    1.9640    2.0100   -0.3077 C   0  0  0

+    3.8122   -0.6571   -0.4992 O   0  0  0

+   -1.0468    0.2148    1.2480 C   0  0  1

+   -1.6947   -0.7989   -0.8508 C   0  0  0

+    1.3385    3.2740   -0.0774 O   0  0  0

+   -2.4737    0.7277    0.9319 C   0  0  0

+   -2.8790    0.0893   -0.4091 C   0  0  0

+   -3.1344    1.1790   -1.4523 C   0  0  0

+   -4.1350   -0.7649   -0.2258 C   0  0  0

+    1.5821   -2.2804    0.0000 H   0  0  0

+    2.4361   -1.2733    0.0000 H   0  0  0

+    2.6149   -1.7561    0.0000 H   0  0  0

+   -1.2975   -2.0408    0.0000 H   0  0  0

+   -0.3835   -3.0108    0.0000 H   0  0  0

+    0.7267   -3.8890    0.0000 H   0  0  0

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+   -0.3381    2.1923    0.0000 H   0  0  0

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+   -0.1053   -0.1249    0.0000 H   0  0  0

+   -2.5782   -1.2694    0.0000 H   0  0  0

+   -1.6434   -1.7985    0.0000 H   0  0  0

+    0.8946    4.1711    0.0000 H   0  0  0

+   -2.0668    1.6422    0.0000 H   0  0  0

+   -3.3559    1.2006    0.0000 H   0  0  0

+   -2.1599    1.4074    0.0000 H   0  0  0

+   -3.3628    2.1535    0.0000 H   0  0  0

+   -4.1089    0.9506    0.0000 H   0  0  0

+   -4.6979    0.0628    0.0000 H   0  0  0

+   -4.9627   -1.3278    0.0000 H   0  0  0

+   -3.5721   -1.5926    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+ 14 32  1  0

+ 14 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 16 36  1  0

+ 17 37  1  0

+ 17 38  1  0

+ 17 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+125973-99-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.1641    0.6633    0.0035 C   0  0  0

+    0.3507   -0.5636    0.0037 C   0  0  0

+    0.9984    1.6283   -0.0006 C   0  0  0

+   -1.6277    1.0220    0.0012 C   0  0  0

+    1.8137   -0.4808   -0.0001 C   0  0  0

+    2.2008    0.8085   -0.0026 O   0  0  0

+   -2.6161   -0.4860   -0.0014 Cl  0  0  0

+    2.5664   -1.4351   -0.0002 O   0  0  0

+   -0.2297   -1.4924    0.0000 H   0  0  0

+    1.6969    2.4719    0.0000 H   0  0  0

+    0.2235    2.4023    0.0000 H   0  0  0

+   -1.2484    2.0495    0.0000 H   0  0  0

+   -2.6057    1.5150    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  2  0

+  5  6  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3689-24-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 36                          1 V2000

+   -0.0037    0.4001   -1.0524 O   0  0  0

+   -1.2771   -0.0895   -0.1976 P   0  0  0

+    1.3072   -0.0331   -0.2241 P   0  0  0

+   -1.5281    0.9299    1.0231 O   0  0  0

+   -2.5786   -0.1232   -1.1448 O   0  0  0

+   -0.9543   -1.7970    0.4754 S   0  0  0

+    1.4577   -1.6357   -0.2572 O   0  0  0

+    2.6091    0.6420   -0.8884 O   0  0  0

+    1.1434    0.5392    1.5418 S   0  0  0

+   -1.6014    2.2405    0.4583 C   0  0  0

+   -3.6294   -0.7195   -0.3818 C   0  0  0

+    2.6960   -1.9476    0.3842 C   0  0  0

+    2.3678    2.0498   -0.9317 C   0  0  0

+   -1.9757    3.2458    1.5493 C   0  0  0

+   -4.9022   -0.7822   -1.2286 C   0  0  0

+    2.9013   -3.4637    0.3867 C   0  0  0

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+   -0.6646    1.8798    0.0000 H   0  0  0

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+   -1.0349    3.5961    0.0000 H   0  0  0

+   -2.3260    4.1866    0.0000 H   0  0  0

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+   -4.9516    0.2204    0.0000 H   0  0  0

+   -5.9048   -0.8316    0.0000 H   0  0  0

+   -4.8528   -1.7848    0.0000 H   0  0  0

+    1.9065   -3.5984    0.0000 H   0  0  0

+    3.0360   -4.4585    0.0000 H   0  0  0

+    3.8961   -3.3290    0.0000 H   0  0  0

+    4.1181    1.8951    0.0000 H   0  0  0

+    4.4905    3.2651    0.0000 H   0  0  0

+    3.1205    3.6375    0.0000 H   0  0  0

+  2  1  1  0

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+  4  2  1  0

+  5  2  1  0

+  6  2  2  0

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+ 10 18  1  0

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+ 16 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+80984-67-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 46                          1 V2000

+    0.8491   -1.0849    0.1696 C   0  0  0

+    1.7686   -2.2700    0.3488 C   0  0  0

+    1.3792    0.1931    0.0157 C   0  0  0

+   -0.5132   -1.2796    0.1541 C   0  0  0

+    3.2830   -2.0127    0.3534 C   0  0  0

+    2.5805   -2.4413   -0.8634 N   0  0  0

+    2.8411    0.4405    0.0204 C   0  0  0

+    0.5135    1.2785   -0.1489 C   0  0  0

+   -1.3794   -0.1939   -0.0109 C   0  0  0

+    3.7604   -0.5906    0.1796 C   0  0  0

+    3.3032    1.7503   -0.1393 C   0  0  0

+   -0.8493    1.0844   -0.1586 C   0  0  0

+   -2.8413   -0.4412   -0.0230 C   0  0  0

+    5.1142   -0.3212    0.1790 C   0  0  0

+    4.6570    2.0099   -0.1391 C   0  0  0

+   -1.7676    2.2705   -0.3375 C   0  0  0

+   -3.7598    0.5907   -0.1820 C   0  0  0

+   -3.3048   -1.7513    0.1299 C   0  0  0

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+   -3.2822    2.0144   -0.3422 C   0  0  0

+   -2.5794    2.4422    0.8747 N   0  0  0

+   -5.1138    0.3219   -0.1885 C   0  0  0

+   -4.6587   -2.0103    0.1225 C   0  0  0

+   -5.5645   -0.9767   -0.0367 C   0  0  0

+    1.2187   -3.1481    0.0000 H   0  0  0

+   -0.8953   -2.2426    0.0000 H   0  0  0

+    4.0929   -2.6589    0.0000 H   0  0  0

+    2.7557   -3.4625    0.0000 H   0  0  0

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+    4.9931    2.9899    0.0000 H   0  0  0

+   -1.2171    3.1482    0.0000 H   0  0  0

+   -2.6295   -2.5371    0.0000 H   0  0  0

+    6.5804    1.1766    0.0000 H   0  0  0

+   -4.0918    2.6609    0.0000 H   0  0  0

+   -2.7539    3.4635    0.0000 H   0  0  0

+   -5.7941    1.1033    0.0000 H   0  0  0

+   -4.9955   -2.9901    0.0000 H   0  0  0

+   -6.5814   -1.1752    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 11 15  2  0

+ 12 16  1  0

+ 13 17  2  0

+ 13 18  1  0

+ 14 19  2  0

+ 16 20  1  0

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+ 17 22  1  0

+ 18 23  2  0

+ 22 24  2  0

+  5  6  1  0

+  7 10  2  0

+  9 12  2  0

+ 15 19  1  0

+ 17 20  1  0

+ 20 21  1  0

+ 23 24  1  0

+  2 25  1  0

+  4 26  1  0

+  5 27  1  0

+  6 28  1  0

+  8 29  1  0

+ 11 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+ 23 39  1  0

+ 24 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+885-62-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    0.0425    0.6665   -0.0006 C   0  0  0

+   -0.5207   -0.5941    0.0636 C   0  0  0

+    1.4172    0.8083   -0.0384 C   0  0  0

+   -0.8264    1.8643   -0.0350 N   0  3  0

+    0.2908   -1.7132    0.0899 C   0  0  0

+   -2.2727   -0.7749    0.1123 S   0  0  0

+    2.2284   -0.3104   -0.0120 C   0  0  0

+   -1.7750    1.9069   -0.7978 O   0  0  0

+   -0.5927    2.8074    0.6994 O   0  5  0

+    1.6651   -1.5714    0.0517 C   0  0  0

+   -2.7747   -0.7320   -1.3238 O   0  0  0

+   -2.5116   -2.1004    0.5654 O   0  0  0

+   -2.7657    0.4065    0.7291 O   0  0  0

+    3.7002   -0.1585   -0.0520 N   0  3  0

+    4.4150   -1.1444   -0.0287 O   0  0  0

+    4.1965    0.9524   -0.1081 O   0  5  0

+    1.8398    1.7538    0.0000 H   0  0  0

+   -0.1318   -2.6587    0.0000 H   0  0  0

+    2.2725   -2.4102    0.0000 H   0  0  0

+   -3.8066   -0.6438    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+  6 12  2  0

+  6 13  2  0

+  7 14  1  0

+ 14 15  2  0

+ 14 16  1  0

+  7 10  1  0

+  3 17  1  0

+  5 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2422-79-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.3336    0.0600   -0.0025 C   0  0  0

+   -1.7672   -0.2661   -0.0021 C   0  0  0

+    0.0651    1.4686    0.0000 C   0  0  0

+    0.6234   -0.9409    0.0005 C   0  0  0

+   -2.7125    0.7812    0.0008 C   0  0  0

+   -2.2014   -1.5923   -0.0034 C   0  0  0

+    1.4120    1.8128    0.0001 C   0  0  0

+   -0.9681    2.5030    0.0029 C   0  0  0

+    1.9797   -0.6007   -0.0001 C   0  0  0

+    0.2054   -2.3888    0.0047 C   0  0  0

+   -2.2734    2.1731    0.0028 C   0  0  0

+   -4.0788    0.4684    0.0013 C   0  0  0

+   -3.5507   -1.8674   -0.0019 C   0  0  0

+    2.3821    0.8076   -0.0022 C   0  0  0

+    2.9805   -1.5926    0.0033 C   0  0  0

+   -4.4803   -0.8360   -0.0011 C   0  0  0

+    3.7570    1.1196   -0.0020 C   0  0  0

+    4.2887   -1.2248    0.0031 C   0  0  0

+    4.6721    0.1154   -0.0042 C   0  0  0

+   -1.5041   -2.3750    0.0000 H   0  0  0

+    1.6981    2.8212    0.0000 H   0  0  0

+   -0.6893    3.5135    0.0000 H   0  0  0

+   -0.8017   -2.0981    0.0000 H   0  0  0

+   -0.0853   -3.3959    0.0000 H   0  0  0

+    1.2125   -2.6795    0.0000 H   0  0  0

+   -2.9928    2.9355    0.0000 H   0  0  0

+   -4.7923    1.2364    0.0000 H   0  0  0

+   -3.8785   -2.8631    0.0000 H   0  0  0

+    2.7177   -2.6073    0.0000 H   0  0  0

+   -5.5038   -1.0622    0.0000 H   0  0  0

+    4.0711    2.1197    0.0000 H   0  0  0

+    5.0282   -1.9677    0.0000 H   0  0  0

+    5.6927    0.3546    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  7 14  1  0

+  9 15  1  0

+ 12 16  1  0

+ 14 17  1  0

+ 15 18  2  0

+ 17 19  2  0

+  8 11  2  0

+  9 14  2  0

+ 13 16  2  0

+ 18 19  1  0

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+  8 22  1  0

+ 10 23  1  0

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+ 11 26  1  0

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+ 13 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+117333-21-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+   -0.9180   -0.8038    0.3500 C   0  0  0

+   -2.1588   -0.2364    0.0161 C   0  0  0

+    0.0176    0.3193    0.5088 C   0  0  0

+   -0.7921   -2.1872    0.4580 C   0  0  0

+   -1.9800    1.1404   -0.0231 N   0  0  0

+   -3.2526   -1.0614   -0.1988 C   0  0  0

+   -0.6687    1.4442    0.2756 C   0  0  0

+    1.4781    0.2217    0.8672 C   0  0  0

+   -1.8900   -2.9923    0.2358 C   0  0  0

+   -2.8994    2.0025   -0.2976 N   0  0  0

+   -3.1160   -2.4307   -0.0838 C   0  0  0

+    2.3153    0.1762   -0.4127 C   0  0  0

+   -2.6365    3.1918   -0.3052 O   0  0  0

+    3.7790    0.2231   -0.0573 C   0  0  0

+    2.0358   -1.0325   -1.1219 O   0  0  0

+    4.2729    1.2740    0.6160 O   0  0  0

+    4.5081   -0.6853   -0.3785 O   0  0  0

+    0.1343   -2.6050    0.0000 H   0  0  0

+   -4.1836   -0.6539    0.0000 H   0  0  0

+   -0.2751    2.3811    0.0000 H   0  0  0

+    0.9159   -0.6249    0.0000 H   0  0  0

+    1.9339   -0.6866    0.0000 H   0  0  0

+   -1.7869   -4.0033    0.0000 H   0  0  0

+   -3.9429   -3.0214    0.0000 H   0  0  0

+    2.3266    1.1924    0.0000 H   0  0  0

+    1.8068   -2.0226    0.0000 H   0  0  0

+    4.7052    2.1937    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  1  0

+ 10 13  2  0

+ 12 14  1  0

+ 12 15  1  0

+ 14 16  1  0

+ 14 17  2  0

+  5  7  1  0

+  9 11  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+51-28-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.9831   -0.0888   -0.0101 C   0  0  0

+   -0.2853   -0.6349    0.0335 C   0  0  0

+    1.1423    1.2873   -0.0815 C   0  0  0

+    2.1710   -0.9711    0.0255 N   0  3  0

+   -1.3952    0.1889    0.0061 C   0  0  0

+    0.0268    2.1120   -0.1089 C   0  0  0

+    2.3889    1.8269   -0.1241 O   0  0  0

+    2.1902   -1.9937   -0.6359 O   0  0  0

+    3.1294   -0.6745    0.7163 O   0  5  0

+   -1.2390    1.5611   -0.0646 C   0  0  0

+   -2.7529   -0.3988    0.0529 N   0  3  0

+   -3.7314    0.3261    0.0288 O   0  0  0

+   -2.8916   -1.6073    0.1156 O   0  5  0

+   -0.4052   -1.6637    0.0000 H   0  0  0

+    0.1437    3.1411    0.0000 H   0  0  0

+    3.3394    2.2383    0.0000 H   0  0  0

+   -2.0717    2.1770    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+ 11 12  2  0

+ 11 13  1  0

+  6 10  2  0

+  2 14  1  0

+  6 15  1  0

+  7 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+443-48-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.4920    0.4517    0.2425 N   0  0  0

+   -0.8576    0.4974    0.0185 C   0  0  0

+    0.9677    1.7041    0.0731 C   0  0  0

+    1.2734   -0.7334    0.6046 C   0  0  0

+   -1.1599    1.7754   -0.2799 C   0  0  0

+   -1.8031   -0.6394    0.0904 N   0  3  0

+   -0.0259    2.4904   -0.2392 N   0  0  0

+    2.4074    2.1243    0.2207 C   0  0  0

+    1.6095   -1.5283   -0.6587 C   0  0  0

+   -1.7335   -1.4319    1.0126 O   0  0  0

+   -2.6505   -0.7822   -0.7727 O   0  5  0

+    2.3717   -2.6843   -0.3055 O   0  0  0

+    2.2765   -0.7963    0.0000 H   0  0  0

+    1.7774    0.1362    0.0000 H   0  0  0

+   -2.0903    2.1557    0.0000 H   0  0  0

+    2.6890    1.1594    0.0000 H   0  0  0

+    3.3723    2.4059    0.0000 H   0  0  0

+    2.1258    3.0892    0.0000 H   0  0  0

+    0.6064   -1.4654    0.0000 H   0  0  0

+    1.1055   -2.3979    0.0000 H   0  0  0

+    2.9250   -3.5234    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

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+  5  7  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13366-73-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 32                          1 V2000

+   -1.1436   -0.5752    0.0000 C   0  0  1

+    0.7965    1.4840    0.0000 C   0  0  2

+   -2.5834   -0.4357    0.0000 C   0  0  1

+   -0.3404   -1.4976    0.0000 C   0  0  2

+   -0.6331    1.1675    0.0000 C   0  0  1

+    2.1783    0.2587    0.0000 C   0  0  1

+   -1.1981    0.1736    0.0000 C   0  0  1

+   -3.1382    0.7012    0.0000 C   0  0  0

+    0.2383   -0.7931    0.0000 C   0  0  1

+    1.8856   -1.3376    0.0000 C   0  0  0

+   -1.1811   -2.3996    0.0000 Cl  0  0  0

+   -1.9741    1.7120    0.0000 C   0  0  0

+    1.4227   -0.7182    0.0000 C   0  0  1

+    3.5636    0.6671    0.0000 Cl  0  0  0

+   -3.3015    2.1954    0.0000 O   0  0  0

+    0.4833    0.1532    0.0000 Cl  0  0  0

+    2.1579   -2.4745    0.0000 Cl  0  0  0

+    3.0905   -1.9639    0.0000 Cl  0  0  0

+    1.1777    0.2383    0.0000 Cl  0  0  0

+   -1.6340   -1.5277    0.0000 H   0  0  0

+    1.0655    2.5210    0.0000 H   0  0  0

+   -3.1942   -1.3159    0.0000 H   0  0  0

+   -0.5433    2.2351    0.0000 H   0  0  0

+   -1.9158    0.9690    0.0000 H   0  0  0

+   -4.1674    0.4037    0.0000 H   0  0  0

+   -1.5892    2.7118    0.0000 H   0  0  0

+    1.9248   -1.6646    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  3  8  1  0

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+  5 12  1  0

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+  5  7  1  0

+  6 10  1  0

+  7  9  1  0

+  8 12  1  0

+  9 13  1  0

+ 12 15  1  0

+  1 20  1  0

+  2 21  1  0

+  3 22  1  0

+  5 23  1  0

+  7 24  1  0

+  8 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+585-79-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    1.7035    0.2098   -0.0034 C   0  0  0

+    0.4534   -0.3795   -0.0033 C   0  0  0

+    1.8185    1.5876   -0.0008 C   0  0  0

+    2.9193   -0.6342   -0.0001 N   0  3  0

+   -0.6830    0.4094   -0.0006 C   0  0  0

+    0.6833    2.3762    0.0019 C   0  0  0

+    4.0211   -0.1149   -0.0001 O   0  0  0

+    2.8181   -1.8479    0.0028 O   0  5  0

+   -0.5675    1.7877    0.0019 C   0  0  0

+   -2.3937   -0.3963    0.0001 Br  0  0  0

+    0.3673   -1.4128    0.0000 H   0  0  0

+    2.7565    2.0294    0.0000 H   0  0  0

+    0.7700    3.4094    0.0000 H   0  0  0

+   -1.4189    2.3794    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  6  9  1  0

+  2 11  1  0

+  3 12  1  0

+  6 13  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+31551-45-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.7431   -0.7879   -0.0009 C   0  0  0

+   -0.7431   -0.7878   -0.0007 C   0  0  0

+    1.1921    0.5434   -0.0005 C   0  0  0

+    1.6688   -1.8215    0.0036 C   0  0  0

+   -1.1919    0.5431    0.0000 C   0  0  0

+   -1.6690   -1.8217   -0.0010 C   0  0  0

+    0.0000    1.4239    0.0001 C   0  0  0

+    2.5550    0.8147   -0.0003 C   0  0  0

+    3.0258   -1.5376    0.0026 C   0  0  0

+   -2.5553    0.8144    0.0000 C   0  0  0

+   -3.0256   -1.5379   -0.0006 C   0  0  0

+   -0.0002    2.6382    0.0012 O   0  0  0

+    3.4665   -0.2287   -0.0005 C   0  0  0

+   -3.4664   -0.2286   -0.0007 C   0  0  0

+    4.9182    0.0605   -0.0007 N   0  3  0

+   -4.9181    0.0605   -0.0001 N   0  3  0

+    5.7215   -0.8550   -0.0009 O   0  0  0

+    5.3094    1.2139   -0.0008 O   0  5  0

+   -5.7214   -0.8550   -0.0007 O   0  0  0

+   -5.3093    1.2140    0.0009 O   0  5  0

+    1.3445   -2.8099    0.0000 H   0  0  0

+   -1.3446   -2.8101    0.0000 H   0  0  0

+    2.8902    1.7994    0.0000 H   0  0  0

+    3.7165   -2.3154    0.0000 H   0  0  0

+   -2.8906    1.7991    0.0000 H   0  0  0

+   -3.7163   -2.3157    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

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+  3  7  1  0

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+ 16 20  1  0

+  5  7  1  0

+  9 13  2  0

+ 11 14  1  0

+  4 21  1  0

+  6 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+15444-20-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 38                          1 V2000

+   -0.2128    0.2674    0.0030 C   0  0  0

+   -0.0678   -1.1340   -0.0282 C   0  0  0

+    0.9773    1.1338    0.0520 C   0  0  0

+   -1.4921    0.8198   -0.0188 C   0  0  0

+    1.2032   -1.7461   -0.0139 C   0  0  0

+   -1.2219   -1.9572   -0.0758 C   0  0  0

+    2.2646    0.5607    0.0677 C   0  0  0

+    0.8428    2.5219    0.0828 C   0  0  0

+   -2.6231   -0.0095   -0.0714 C   0  0  0

+   -1.6450    2.1667    0.0113 O   0  0  0

+    2.4141   -0.9027    0.0355 C   0  0  0

+    1.3012   -3.0665   -0.0451 N   0  0  0

+   -2.4985   -1.3686   -0.0905 C   0  0  0

+   -1.0408   -3.3484   -0.1065 C   0  0  0

+    3.3900    1.3878    0.1138 C   0  0  0

+    1.9657    3.3200    0.1281 C   0  0  0

+   -3.8619    0.5491   -0.0915 O   0  0  0

+   -2.0361    2.5674   -1.3034 C   0  0  0

+    3.5202   -1.4106    0.0490 O   0  0  0

+    0.2444   -3.8532   -0.0899 C   0  0  0

+    3.2332    2.7558    0.1435 C   0  0  0

+   -4.2134    0.8233    1.2662 C   0  0  0

+   -0.1080    2.9558    0.0000 H   0  0  0

+   -3.3521   -1.9717    0.0000 H   0  0  0

+   -1.8645   -3.9916    0.0000 H   0  0  0

+    4.3479    0.9698    0.0000 H   0  0  0

+    1.8618    4.3599    0.0000 H   0  0  0

+   -1.2882    3.2974    0.0000 H   0  0  0

+   -2.7661    3.3153    0.0000 H   0  0  0

+   -2.7840    1.8374    0.0000 H   0  0  0

+    0.3828   -4.8891    0.0000 H   0  0  0

+    4.0758    3.3741    0.0000 H   0  0  0

+   -3.5706    1.6473    0.0000 H   0  0  0

+   -5.0374    1.4661    0.0000 H   0  0  0

+   -4.8562   -0.0007    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  2  0

+  9 17  1  0

+ 10 18  1  0

+ 11 19  2  0

+ 12 20  1  0

+ 15 21  2  0

+ 17 22  1  0

+  7 11  1  0

+  9 13  2  0

+ 14 20  2  0

+ 16 21  1  0

+  8 23  1  0

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+ 16 27  1  0

+ 18 28  1  0

+ 18 29  1  0

+ 18 30  1  0

+ 20 31  1  0

+ 21 32  1  0

+ 22 33  1  0

+ 22 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3817-11-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+    0.6173   -0.6992    0.1291 N   0  0  0

+   -0.5700   -0.1023    0.7459 C   0  0  0

+    1.5323    0.1337   -0.6553 C   0  0  0

+    0.8599   -1.9570    0.2812 N   0  0  0

+   -1.7452   -0.1794   -0.2307 C   0  0  0

+    2.6128    0.7084    0.2629 C   0  0  0

+    1.8470   -2.4532   -0.2316 O   0  0  0

+   -2.9852    0.4439    0.4134 C   0  0  0

+    3.5685    1.5783   -0.5563 C   0  0  0

+   -4.1605    0.3668   -0.5632 C   0  0  0

+    4.6490    2.1530    0.3619 C   0  0  0

+   -5.3186    0.9490    0.0384 O   0  0  0

+    0.1036    0.5360    0.0000 H   0  0  0

+   -0.9416    0.7480    0.0000 H   0  0  0

+    1.4874    1.0606    0.0000 H   0  0  0

+    0.6747    0.4882    0.0000 H   0  0  0

+   -2.4188   -0.8177    0.0000 H   0  0  0

+   -1.3736   -1.0297    0.0000 H   0  0  0

+    2.6577   -0.2185    0.0000 H   0  0  0

+    3.4704    0.3539    0.0000 H   0  0  0

+   -2.3116    1.0822    0.0000 H   0  0  0

+   -3.3568    1.2942    0.0000 H   0  0  0

+    3.5236    2.5052    0.0000 H   0  0  0

+    2.7109    1.9328    0.0000 H   0  0  0

+   -4.8341   -0.2715    0.0000 H   0  0  0

+   -3.7889   -0.4835    0.0000 H   0  0  0

+    5.0848    1.3337    0.0000 H   0  0  0

+    5.4683    2.5888    0.0000 H   0  0  0

+    4.2132    2.9723    0.0000 H   0  0  0

+   -6.1477    1.3658    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  1  0

+  8 10  1  0

+  9 11  1  0

+ 10 12  1  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  3 16  1  0

+  5 17  1  0

+  5 18  1  0

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+  8 21  1  0

+  8 22  1  0

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+ 10 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2431-96-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+    1.4409    0.4561    0.2508 C   0  0  0

+    0.0158    0.8883    0.4818 C   0  0  0

+    2.0960    0.8256   -0.9092 C   0  0  0

+    2.0948   -0.3050    1.2013 C   0  0  0

+   -0.9213   -0.1502   -0.0789 C   0  0  0

+    3.4030    0.4291   -1.1210 C   0  0  0

+    3.4022   -0.7016    0.9895 C   0  0  0

+   -2.2544    0.0248    0.0135 N   0  0  0

+   -0.4758   -1.1436   -0.6134 O   0  0  0

+    4.0552   -0.3370   -0.1728 C   0  0  0

+   -2.7940    1.1478    0.7843 C   0  0  0

+   -3.1639   -0.9078   -0.6567 C   0  0  0

+   -3.0619    2.3274   -0.1525 C   0  0  0

+   -3.3030   -2.1780    0.1848 C   0  0  0

+    0.4198    1.7441    0.0000 H   0  0  0

+   -0.7719    1.4129    0.0000 H   0  0  0

+    1.9926    1.7663    0.0000 H   0  0  0

+    1.5779   -1.0978    0.0000 H   0  0  0

+    3.9217    1.2207    0.0000 H   0  0  0

+    3.5036   -1.6425    0.0000 H   0  0  0

+    4.9866   -0.5047    0.0000 H   0  0  0

+   -3.7164    1.3593    0.0000 H   0  0  0

+   -3.3848    0.4084    0.0000 H   0  0  0

+   -3.6140   -0.0753    0.0000 H   0  0  0

+   -4.0927   -1.0896    0.0000 H   0  0  0

+   -2.1390    2.5370    0.0000 H   0  0  0

+   -3.2715    3.2503    0.0000 H   0  0  0

+   -3.9848    2.1178    0.0000 H   0  0  0

+   -4.2438   -2.0750    0.0000 H   0  0  0

+   -3.4060   -3.1188    0.0000 H   0  0  0

+   -2.3622   -2.2810    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

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+  6 10  1  0

+  8 11  1  0

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+ 11 13  1  0

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+  7 10  2  0

+  2 15  1  0

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+  4 18  1  0

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+ 10 21  1  0

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+ 13 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+77-78-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.0000   -0.3780    0.0000 S   0  0  0

+   -0.8465    0.5233    0.8874 O   0  0  0

+    0.8469    0.5229   -0.8875 O   0  0  0

+    0.9134   -1.0302    0.8716 O   0  0  0

+   -0.9136   -1.0300   -0.8715 O   0  0  0

+   -1.7854    1.1799    0.0333 C   0  0  0

+    1.7852    1.1801   -0.0334 C   0  0  0

+   -1.2930    1.8840    0.0000 H   0  0  0

+   -2.4895    1.6723    0.0000 H   0  0  0

+   -2.2778    0.4758    0.0000 H   0  0  0

+    2.2781    0.4763    0.0000 H   0  0  0

+    2.4890    1.6730    0.0000 H   0  0  0

+    1.2923    1.8839    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  6  8  1  0

+  6  9  1  0

+  6 10  1  0

+  7 11  1  0

+  7 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+86334-95-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 32                          1 V2000

+    0.7207    0.2063    0.3851 C   0  0  0

+   -0.6519    0.0807    1.0494 C   0  0  0

+    1.7969   -0.3191    1.3379 C   0  0  2

+    0.7337   -0.5512   -0.8233 O   0  0  0

+    0.9800    1.5794    0.0864 O   0  0  0

+   -1.6831    0.5834    0.1383 N   0  0  0

+    3.1707   -0.1578    0.6773 C   0  0  1

+    1.5586   -1.7017    1.6098 O   0  0  0

+    1.9568   -0.2651   -1.4989 C   0  0  0

+   -2.3305   -0.3272   -0.8093 C   0  0  0

+   -2.0211    1.8279    0.1703 N   0  0  0

+    3.1343   -0.8291   -0.7003 C   0  0  1

+    3.4643    1.2321    0.5221 O   0  0  0

+   -3.5508   -0.9355   -0.1675 C   0  0  0

+   -2.8784    2.2459   -0.5872 O   0  0  0

+    4.3537   -0.5586   -1.3944 O   0  0  0

+   -4.3064   -1.8069   -0.8541 O   0  0  0

+   -3.8492   -0.6387    0.9651 O   0  0  0

+   -1.3229   -0.5768    0.0000 H   0  0  0

+   -0.2575   -0.7719    0.0000 H   0  0  0

+    1.9546    0.6070    0.0000 H   0  0  0

+    1.1543    2.5025    0.0000 H   0  0  0

+    4.1021   -0.2807    0.0000 H   0  0  0

+    1.3990   -2.6275    0.0000 H   0  0  0

+    2.5936    0.4256    0.0000 H   0  0  0

+    1.4836    0.5465    0.0000 H   0  0  0

+   -2.2346   -1.2617    0.0000 H   0  0  0

+   -1.4221   -0.5668    0.0000 H   0  0  0

+    3.0273   -1.7624    0.0000 H   0  0  0

+    3.6585    2.1513    0.0000 H   0  0  0

+    5.2708   -0.3552    0.0000 H   0  0  0

+   -4.9218   -2.5167    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

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+ 10 27  1  0

+ 10 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4685-14-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.7420   -0.0002   -0.0018 C   0  0  0

+   -0.7420    0.0000   -0.0016 C   0  0  0

+    1.4598    1.1273   -0.4092 C   0  0  0

+    1.4597   -1.1262    0.4111 C   0  0  0

+   -1.4598   -1.1275   -0.4088 C   0  0  0

+   -1.4597    1.1260    0.4114 C   0  0  0

+    2.8393    1.0846   -0.3935 C   0  0  0

+    2.8389   -1.0836    0.3957 C   0  0  0

+   -2.8394   -1.0846   -0.3933 C   0  0  0

+   -2.8388    1.0836    0.3959 C   0  0  0

+    3.4786   -0.0003   -0.0012 N   0  3  0

+   -3.4786    0.0005   -0.0013 N   0  3  0

+    4.9436   -0.0006   -0.0014 C   0  0  0

+   -4.9436    0.0009   -0.0016 C   0  0  0

+    0.9911    2.0135    0.0000 H   0  0  0

+    0.9913   -2.0125    0.0000 H   0  0  0

+   -0.9912   -2.0137    0.0000 H   0  0  0

+   -0.9912    2.0122    0.0000 H   0  0  0

+    3.3501    1.9472    0.0000 H   0  0  0

+    3.3492   -1.9464    0.0000 H   0  0  0

+   -3.3503   -1.9471    0.0000 H   0  0  0

+   -3.3490    1.9465    0.0000 H   0  0  0

+    4.9434   -1.0030    0.0000 H   0  0  0

+    5.9460   -0.0008    0.0000 H   0  0  0

+    4.9438    1.0018    0.0000 H   0  0  0

+   -4.9433    1.0033    0.0000 H   0  0  0

+   -5.9460    0.0012    0.0000 H   0  0  0

+   -4.9439   -1.0015    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

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+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7241-98-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+   -0.3619   -0.3930    0.3167 C   0  0  0

+   -1.7288   -0.2054    0.3422 C   0  0  0

+    0.4931    0.7205    0.1666 C   0  0  0

+    0.1635   -1.6368    0.4549 O   0  0  0

+   -2.2772    1.0672    0.2315 C   0  0  0

+   -2.8793   -1.1798    0.4928 C   0  0  1

+    1.8878    0.5278    0.0897 C   0  0  0

+   -0.0625    2.0130    0.0843 C   0  0  0

+    1.3971   -1.8723   -0.0617 C   0  0  0

+   -3.6355    1.0208    0.2557 O   0  0  0

+   -1.4308    2.1737    0.1125 C   0  0  0

+   -4.0677   -0.2276    0.8187 C   0  0  1

+   -3.2305   -1.7496   -0.8973 C   0  0  0

+    2.3659   -0.7720    0.0023 C   0  0  0

+    2.8283    1.6997    0.0977 C   0  0  0

+    0.7472    3.0957   -0.0220 O   0  0  0

+    1.6857   -2.9464   -0.5554 O   0  0  0

+   -5.1604   -0.7281    0.0190 O   0  0  0

+   -4.5759   -1.0802   -1.2532 C   0  0  0

+    3.8124   -1.0237   -0.0379 C   0  0  0

+    4.2203    1.2659    0.5602 C   0  0  0

+    0.6203    3.5765   -1.3616 C   0  0  0

+    4.6167    0.0674   -0.1717 O   0  0  0

+    4.2683   -2.1477    0.0444 O   0  0  0

+   -2.0953   -1.8540    0.0000 H   0  0  0

+   -1.8339    3.1259    0.0000 H   0  0  0

+   -4.8332    0.4676    0.0000 H   0  0  0

+   -3.7189   -2.6610    0.0000 H   0  0  0

+   -2.3342   -2.2653    0.0000 H   0  0  0

+    3.2564    2.6410    0.0000 H   0  0  0

+    1.9476    2.2415    0.0000 H   0  0  0

+   -5.4671   -1.6046    0.0000 H   0  0  0

+   -4.5396   -2.1136    0.0000 H   0  0  0

+    5.2478    1.3817    0.0000 H   0  0  0

+    4.3183    2.2953    0.0000 H   0  0  0

+    1.6201    3.8404    0.0000 H   0  0  0

+    0.3564    4.5763    0.0000 H   0  0  0

+   -0.3795    3.3126    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

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+  5 10  1  0

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+  6 12  1  0

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+ 12 18  1  0

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+ 16 22  1  0

+ 20 23  1  0

+ 20 24  2  0

+  8 11  1  0

+  9 14  1  0

+ 10 12  1  0

+ 18 19  1  0

+ 21 23  1  0

+  6 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 13 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+ 21 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+26761-40-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 78 78                          1 V2000

+    0.7222    3.3244   -0.1202 C   0  0  0

+   -0.6349    3.1184    0.1937 C   0  0  0

+    1.3155    4.5508    0.1659 C   0  0  0

+    1.5138    2.2428   -0.7442 C   0  0  0

+   -1.3668    4.1435    0.7863 C   0  0  0

+   -1.2787    1.8213   -0.1047 C   0  0  0

+    0.5726    5.5574    0.7547 C   0  0  0

+    2.6521    1.8193   -0.1617 O   0  0  0

+    1.1377    1.7362   -1.7819 O   0  0  0

+   -0.7605    5.3550    1.0631 C   0  0  0

+   -2.6042    1.6690    0.0802 O   0  0  0

+   -0.6124    0.8932   -0.5166 O   0  0  0

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+ 32 78  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99400-75-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 67 66                          1 V2000

+  -12.8147   -1.9350   -0.6012 C   0  0  0

+  -13.9344   -1.3429   -0.1367 N   0  0  0

+  -11.5769   -1.8326    0.1771 C   0  0  0

+  -12.8334   -2.5508   -1.6509 O   0  0  0

+  -13.9062   -0.6683    1.0280 C   0  0  0

+  -11.5881   -1.1709    1.3007 N   0  0  0

+  -12.7726   -0.5715    1.7451 N   0  0  0

+  -14.9210   -0.1382    1.4376 O   0  0  0

+    5.0914   -1.8693   -1.9427 C   0  0  0

+    3.9531   -1.2279   -2.0375 C   0  0  0

+    6.3815   -1.1002   -1.8195 C   0  0  0

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+    7.3528   -1.8736   -0.9255 C   0  0  0

+    2.7506    0.8813   -1.5330 C   0  0  0

+    8.6627   -1.0929   -0.8004 C   0  0  0

+    2.3079    1.8239   -0.4121 C   0  0  0

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+    1.5416    3.0046   -1.0116 C   0  0  0

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+ 26 64  1  0

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+ 27 66  1  0

+ 27 67  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17177-50-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.9852   -0.8127   -0.0009 C   0  0  0

+   -0.2987   -0.0806   -0.3962 C   0  0  0

+    2.1792   -0.1644   -0.7045 C   0  0  0

+    1.8653    0.0950    0.6652 O   0  0  0

+   -1.4927   -0.7289    0.3074 C   0  0  0

+   -0.2039    1.2912   -0.0072 O   0  0  0

+   -2.6919   -0.0451   -0.0618 O   0  0  0

+    0.9746   -1.8316    0.0000 H   0  0  0

+   -1.1559    0.4703    0.0000 H   0  0  0

+    2.7754   -0.9908    0.0000 H   0  0  0

+    2.9230    0.5321    0.0000 H   0  0  0

+   -2.1517   -1.5061    0.0000 H   0  0  0

+   -0.8500   -1.5196    0.0000 H   0  0  0

+   -0.1336    2.3078    0.0000 H   0  0  0

+   -3.5771    0.4596    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  5  7  1  0

+  3  4  1  0

+  1  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+140-11-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.8803    0.3068    0.2379 C   0  0  0

+   -0.5576    0.6782    0.4936 C   0  0  0

+    1.7297    1.2109   -0.3715 C   0  0  0

+    1.3514   -0.9363    0.6181 C   0  0  0

+   -1.4288   -0.2502   -0.2047 O   0  0  0

+    3.0490    0.8701   -0.6061 C   0  0  0

+    2.6701   -1.2769    0.3836 C   0  0  0

+   -2.7613   -0.1126   -0.1206 C   0  0  0

+    3.5184   -0.3746   -0.2312 C   0  0  0

+   -3.6655   -1.0762   -0.8453 C   0  0  0

+   -3.2359    0.7837    0.5361 O   0  0  0

+   -0.1513    1.5887    0.0000 H   0  0  0

+   -1.3879    1.2301    0.0000 H   0  0  0

+    1.4523    2.1686    0.0000 H   0  0  0

+    0.6860   -1.6788    0.0000 H   0  0  0

+    3.7150    1.6121    0.0000 H   0  0  0

+    2.9473   -2.2346    0.0000 H   0  0  0

+    4.4962   -0.5697    0.0000 H   0  0  0

+   -4.3926   -0.3940    0.0000 H   0  0  0

+   -4.3477   -1.8033    0.0000 H   0  0  0

+   -2.9384   -1.7584    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  4  7  2  0

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+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+34244-14-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 29                          1 V2000

+    1.3028    0.1304   -0.0022 C   0  0  0

+    0.1071   -0.3921   -0.0021 C   0  0  0

+    1.4731    1.5956   -0.0011 C   0  0  0

+    2.4981   -0.7321    0.0027 C   0  0  0

+   -1.0838    0.4782   -0.0009 C   0  0  0

+   -0.0719   -1.8552   -0.0028 C   0  0  0

+    0.4172    2.3738    0.0004 C   0  0  0

+    2.8488    2.1232   -0.0011 C   0  0  0

+    2.3269   -2.1947    0.0081 C   0  0  0

+    3.6862   -0.1747    0.0026 C   0  0  0

+   -0.9375    1.7818    0.0000 C   0  0  0

+   -2.4055   -0.1729   -0.0002 C   0  0  0

+    1.1177   -2.7231   -0.0037 C   0  0  0

+   -1.2881   -2.3484   -0.0021 C   0  0  0

+    3.8618    1.2832   -0.0022 C   0  0  0

+   -2.4772   -1.4869   -0.0008 C   0  0  0

+   -3.8540    0.7839    0.0019 Cl  0  0  0

+    0.5400    3.4698    0.0000 H   0  0  0

+    3.0278    3.2114    0.0000 H   0  0  0

+    3.2130   -2.8513    0.0000 H   0  0  0

+    4.5799   -0.8209    0.0000 H   0  0  0

+   -1.8252    2.4362    0.0000 H   0  0  0

+    0.9975   -3.8194    0.0000 H   0  0  0

+   -1.4211   -3.4432    0.0000 H   0  0  0

+    4.8863    1.6916    0.0000 H   0  0  0

+   -3.4728   -1.9613    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 10 21  1  0

+ 11 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1953-54-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+    0.8265    0.7004    0.0026 C   0  0  0

+    0.5256   -0.6732   -0.0002 C   0  0  0

+    2.2007    0.8150    0.0021 N   0  0  0

+   -0.2092    1.6290   -0.0001 C   0  0  0

+   -0.8055   -1.0963   -0.0004 C   0  0  0

+    1.8139   -1.3705   -0.0023 C   0  0  0

+    2.7706   -0.4287   -0.0008 C   0  0  0

+   -1.5177    1.2006   -0.0053 C   0  0  0

+   -1.8190   -0.1591    0.0020 C   0  0  0

+   -3.1168   -0.5652    0.0014 O   0  0  0

+    2.7232    1.7088    0.0000 H   0  0  0

+    0.0038    2.6421    0.0000 H   0  0  0

+   -1.0307   -2.1068    0.0000 H   0  0  0

+    1.9591   -2.3956    0.0000 H   0  0  0

+    3.7888   -0.6159    0.0000 H   0  0  0

+   -2.2849    1.8958    0.0000 H   0  0  0

+   -4.1049   -0.8744    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

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+  6  7  2  0

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+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+111990-50-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    1.1150   -0.1391   -0.2414 C   0  0  0

+    0.0665    0.7652   -0.4825 C   0  0  0

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+    0.9513   -1.5191   -0.4507 C   0  0  0

+   -1.2647    0.2656   -0.9818 C   0  0  0

+    0.2598    2.0943   -0.2631 C   0  0  0

+    2.5220    1.7291    0.4419 C   0  0  0

+    3.4081   -0.5547    0.4695 C   0  0  0

+    1.9889   -2.3650   -0.2060 C   0  0  0

+   -2.1535   -0.0956    0.2101 C   0  0  0

+    1.4841    2.5749    0.1980 C   0  0  0

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+   -4.3938   -0.9641    0.8950 C   0  0  0

+   -4.5436    0.2594    0.1721 O   0  0  0

+    0.0175   -1.8968    0.0000 H   0  0  0

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+   -3.1383   -1.5410    0.0000 H   0  0  0

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+   -4.0980   -1.9270    0.0000 H   0  0  0

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+ 13 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+71712-70-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -1.0082    0.6114   -0.0057 C   0  0  0

+   -0.9771   -0.7797   -0.0027 C   0  0  0

+    0.1542    1.3180   -0.0058 O   0  0  0

+   -2.2239    1.2748   -0.0028 C   0  0  0

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+   -2.1620   -1.4967   -0.0021 C   0  0  0

+    1.3471    0.6639   -0.0029 C   0  0  0

+   -3.4046    0.5542    0.0031 C   0  0  0

+    1.3780   -0.7271    0.0001 C   0  0  0

+   -3.3743   -0.8286   -0.0045 C   0  0  0

+    2.5318    1.3811   -0.0035 C   0  0  0

+   -4.7034    1.2645    0.0061 N   0  3  0

+    2.5935   -1.3910    0.0025 C   0  0  0

+   -4.8592   -1.7278   -0.0044 Cl  0  0  0

+    3.7443    0.7136   -0.0010 C   0  0  0

+   -4.7316    2.4822    0.0035 O   0  0  0

+   -5.7438    0.6313    0.0113 O   0  5  0

+    3.7751   -0.6702    0.0019 C   0  0  0

+    5.2289    1.6134   -0.0017 Cl  0  0  0

+    5.2982   -1.5032    0.0055 Cl  0  0  0

+   -2.2490    2.3126    0.0000 H   0  0  0

+   -2.1410   -2.5346    0.0000 H   0  0  0

+    2.5105    2.4190    0.0000 H   0  0  0

+    2.6183   -2.4288    0.0000 H   0  0  0

+  1  2  2  0

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+  4 21  1  0

+  6 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+116355-84-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+108107                          1 V2000

+    2.2068   -0.9958   -1.3553 C   0  0  0

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+ 49108  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+52645-53-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 48                          1 V2000

+    3.7667    0.2271   -0.0536 C   0  0  0

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+ 26 46  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+557-91-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.0000   -0.7895    0.4965 C   0  0  0

+    0.0000   -2.1455   -0.2122 C   0  0  0

+    1.6052    0.2206   -0.0214 Br  0  0  0

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+   -1.2452   -1.4771    0.0000 H   0  0  0

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+  1  2  1  0

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+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+94739-29-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 53                          1 V2000

+    0.5309   -0.7088   -0.6396 C   0  0  0

+   -0.9248   -0.3498   -0.7355 C   0  0  0

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+    2.2132    0.9200    0.2463 C   0  0  0

+    0.6892   -0.1039    1.7842 C   0  0  0

+   -0.3230   -2.9503    0.0056 C   0  0  0

+    1.9655   -2.7769   -0.6263 C   0  0  0

+   -1.5614   -2.4100    0.2201 N   0  0  0

+   -3.3308   -0.7847   -0.4178 C   0  0  0

+   -1.5585    1.9434   -0.4724 O   0  0  0

+   -1.3745    1.0329   -2.4926 O   0  0  0

+    2.7932    1.6221    1.2897 C   0  0  0

+    2.8038    1.1257   -1.3731 Cl  0  0  0

+    1.2680    0.5968    2.8256 C   0  0  0

+   -0.1041   -4.4237    0.2344 C   0  0  0

+    2.8185   -2.9489    0.4052 O   0  0  0

+    2.2845   -3.1328   -1.7454 O   0  0  0

+   -3.8780   -0.5856    0.9123 O   0  0  0

+   -1.9534    3.0308   -1.3112 C   0  0  0

+    2.3214    1.4577    2.5794 C   0  0  0

+    4.1119    2.7075    0.9791 Cl  0  0  0

+    3.9929   -3.5641   -0.1282 C   0  0  0

+   -5.1878   -0.3154    1.0679 C   0  0  0

+   -3.3985    3.4207   -0.9940 C   0  0  0

+   -1.0351    4.2285   -1.0596 C   0  0  0

+   -5.7186   -0.2427    2.3046 N   0  0  0

+   -5.8913   -0.1371    0.0934 O   0  0  0

+    1.4478   -0.9806    0.0000 H   0  0  0

+   -0.0989   -0.6457    0.0000 H   0  0  0

+   -2.2874   -3.0325    0.0000 H   0  0  0

+   -4.0476   -1.4178    0.0000 H   0  0  0

+   -3.1174   -1.7169    0.0000 H   0  0  0

+    0.5935    1.2748    0.0000 H   0  0  0

+   -1.0500   -4.5642    0.0000 H   0  0  0

+    0.0364   -5.3696    0.0000 H   0  0  0

+    0.8418   -4.2832    0.0000 H   0  0  0

+   -2.6003    2.3265    0.0000 H   0  0  0

+    1.8543    2.2922    0.0000 H   0  0  0

+    3.5491   -4.4112    0.0000 H   0  0  0

+    4.8400   -4.0079    0.0000 H   0  0  0

+    4.4367   -2.7170    0.0000 H   0  0  0

+   -3.1494    4.3440    0.0000 H   0  0  0

+   -4.3218    3.6698    0.0000 H   0  0  0

+   -3.6476    2.4974    0.0000 H   0  0  0

+   -0.2762    3.6466    0.0000 H   0  0  0

+   -0.4532    4.9874    0.0000 H   0  0  0

+   -1.7940    4.8104    0.0000 H   0  0  0

+   -6.0800    0.6427    0.0000 H   0  0  0

+   -6.3047   -0.9984    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  1  0

+  7 16  1  0

+  8 17  2  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  2  0

+ 12 21  1  0

+ 13 22  1  0

+ 15 23  2  0

+ 15 24  1  0

+ 19 25  1  0

+ 21 26  1  0

+ 22 27  1  0

+ 22 28  1  0

+ 26 29  1  0

+ 26 30  2  0

+  9 11  1  0

+ 17 23  1  0

+  1 31  1  0

+  8 32  1  0

+ 11 33  1  0

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+ 12 35  1  0

+ 17 36  1  0

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+ 25 42  1  0

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+ 25 44  1  0

+ 27 45  1  0

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+ 27 47  1  0

+ 28 48  1  0

+ 28 49  1  0

+ 28 50  1  0

+ 29 51  1  0

+ 29 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146795-34-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -0.6017   -0.3151    0.0569 C   0  0  0

+   -1.7070    0.6096    0.0270 C   0  0  0

+    0.7922    0.1546    0.1044 C   0  0  0

+   -0.9086   -1.6601    0.0448 C   0  0  0

+   -2.9463    0.0825   -0.0159 C   0  0  0

+    1.8030   -0.7364    0.1315 N   0  0  0

+    1.0320    1.3471    0.1192 O   0  0  0

+   -2.6395   -1.6719   -0.0054 S   0  0  0

+   -4.2465    0.7894   -0.0527 N   0  3  0

+    3.1272   -0.2947    0.0435 C   0  0  0

+   -5.2846    0.1534   -0.0900 O   0  0  0

+   -4.2781    2.0070   -0.0457 O   0  5  0

+    4.1622   -1.2148   -0.0642 C   0  0  0

+    3.4096    1.0649    0.0581 C   0  0  0

+    5.4684   -0.7754   -0.1508 C   0  0  0

+    4.7184    1.4978   -0.0289 C   0  0  0

+    5.7467    0.5792   -0.1304 C   0  0  0

+   -1.5550    1.6343    0.0000 H   0  0  0

+   -0.2599   -2.4678    0.0000 H   0  0  0

+    1.5969   -1.7516    0.0000 H   0  0  0

+    3.9553   -2.2298    0.0000 H   0  0  0

+    2.6363    1.7542    0.0000 H   0  0  0

+    6.2442   -1.4619    0.0000 H   0  0  0

+    4.9291    2.5121    0.0000 H   0  0  0

+    6.7302    0.9046    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+  5  8  1  0

+ 16 17  2  0

+  2 18  1  0

+  4 19  1  0

+  6 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63019-40-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 34                          1 V2000

+    0.6214    0.7178    0.0021 C   0  0  0

+   -0.2818   -0.3620    0.0010 C   0  0  0

+    2.0565    0.4281    0.0013 C   0  0  0

+    0.1437    2.0399   -0.0020 C   0  0  0

+   -1.7161   -0.0729    0.0012 C   0  0  0

+    0.1955   -1.6848    0.0003 C   0  0  0

+    2.4790   -0.9216   -0.0002 C   0  0  0

+    3.0083    1.4517    0.0016 C   0  0  0

+   -1.1814    2.3119   -0.0073 C   0  0  0

+   -2.1401    1.2757    0.0027 C   0  0  0

+   -2.6701   -1.1011   -0.0004 C   0  0  0

+    1.5203   -1.9573    0.0002 C   0  0  0

+    3.8530   -1.2079   -0.0010 C   0  0  0

+    4.3367    1.1391    0.0004 C   0  0  0

+   -3.5139    1.5630    0.0027 C   0  0  0

+   -4.0125   -0.7810   -0.0007 C   0  0  0

+   -2.2759   -2.4009   -0.0021 O   0  0  0

+    4.7562   -0.1871   -0.0003 C   0  0  0

+   -4.4226    0.5471    0.0014 C   0  0  0

+    0.8322    2.8357    0.0000 H   0  0  0

+   -0.4934   -2.4803    0.0000 H   0  0  0

+    2.7020    2.4584    0.0000 H   0  0  0

+   -1.5033    3.3138    0.0000 H   0  0  0

+    1.8419   -2.9593    0.0000 H   0  0  0

+    4.1845   -2.2066    0.0000 H   0  0  0

+    5.0523    1.9106    0.0000 H   0  0  0

+   -3.8424    2.5627    0.0000 H   0  0  0

+   -4.7319   -1.5490    0.0000 H   0  0  0

+   -1.9705   -3.4079    0.0000 H   0  0  0

+    5.7856   -0.4054    0.0000 H   0  0  0

+   -5.4506    0.7717    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+ 10 15  1  0

+ 11 16  2  0

+ 11 17  1  0

+ 13 18  2  0

+ 15 19  2  0

+  7 12  1  0

+  9 10  1  0

+ 14 18  1  0

+ 16 19  1  0

+  4 20  1  0

+  6 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 12 24  1  0

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+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+93-05-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+    0.2411    0.0011   -0.0010 C   0  0  0

+    1.6411    0.0000   -0.0009 N   0  0  0

+   -0.4534   -0.5653   -1.0614 C   0  0  0

+   -0.4529    0.5635    1.0624 C   0  0  0

+    2.3728   -0.9478    0.8432 C   0  0  0

+    2.3744    0.9466   -0.8449 C   0  0  0

+   -1.8346   -0.5647   -1.0612 C   0  0  0

+   -1.8336    0.5642    1.0625 C   0  0  0

+    2.3856   -2.3231    0.1730 C   0  0  0

+    2.3971    2.3197   -0.1703 C   0  0  0

+   -2.5284    0.0024   -0.0007 C   0  0  0

+   -3.9284    0.0030   -0.0005 N   0  0  0

+   -0.1302   -1.4735    0.0000 H   0  0  0

+   -0.1307    1.4721    0.0000 H   0  0  0

+    3.2943   -1.2311    0.0000 H   0  0  0

+    2.9217   -0.1553    0.0000 H   0  0  0

+    2.9205    0.1522    0.0000 H   0  0  0

+    3.2974    1.2249    0.0000 H   0  0  0

+   -2.1587   -1.4726    0.0000 H   0  0  0

+   -2.1548    1.4731    0.0000 H   0  0  0

+    1.4216   -2.3321    0.0000 H   0  0  0

+    2.3946   -3.2871    0.0000 H   0  0  0

+    3.3496   -2.3141    0.0000 H   0  0  0

+    3.3610    2.3038    0.0000 H   0  0  0

+    2.4130    3.2836    0.0000 H   0  0  0

+    1.4332    2.3356    0.0000 H   0  0  0

+   -4.4100    0.8381    0.0000 H   0  0  0

+   -4.4108   -0.8317    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  1  0

+  7 11  2  0

+ 11 12  1  0

+  8 11  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 12 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+115-77-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+   -1.2840   -0.8561    0.0000 C   0  0  0

+   -1.2483    0.0492    0.8833 C   0  0  0

+    0.0492    1.2483   -0.8833 C   0  0  0

+    1.2483   -0.0492    0.8833 C   0  0  0

+   -0.0492   -1.2483   -0.8833 C   0  0  0

+   -2.4141    0.0952    0.0583 O   0  0  0

+    0.0952    2.4141   -0.0583 O   0  0  0

+    2.4141   -0.0952    0.0583 O   0  0  0

+   -0.0952   -2.4141   -0.0583 O   0  0  0

+   -0.3430    0.0135    0.0000 H   0  0  0

+   -1.2126    0.9545    0.0000 H   0  0  0

+    0.6029    0.5312    0.0000 H   0  0  0

+    0.9123    1.5239    0.0000 H   0  0  0

+    1.6400    0.7677    0.0000 H   0  0  0

+    0.6536    0.6343    0.0000 H   0  0  0

+    0.8493   -1.3647    0.0000 H   0  0  0

+    0.1469   -0.3638    0.0000 H   0  0  0

+   -3.3194    0.1309    0.0000 H   0  0  0

+    0.1309    3.3194    0.0000 H   0  0  0

+    3.3194   -0.1309    0.0000 H   0  0  0

+   -0.1309   -3.3194    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  2 10  1  0

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+  3 12  1  0

+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+156243-39-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -1.1820    1.0820    0.0038 C   0  0  0

+   -1.1769   -0.3330    0.0030 C   0  0  0

+    0.0072    1.7958    0.0031 C   0  0  0

+   -2.4856    1.4737   -0.0003 N   0  0  0

+    0.0009   -1.0423    0.0015 C   0  0  0

+   -2.5109   -0.7196    0.0032 N   0  0  0

+    1.2256    1.1085    0.0015 C   0  0  0

+   -3.2636    0.4206   -0.0035 C   0  0  0

+    1.2241   -0.3567    0.0007 C   0  0  0

+   -0.0225   -2.5491    0.0011 C   0  0  0

+   -3.0168   -2.0944    0.0021 C   0  0  0

+    2.3971    1.7570    0.0008 N   0  0  0

+   -4.6397    0.4569   -0.0076 N   0  0  0

+    2.3924   -1.0078   -0.0012 N   0  0  0

+    3.5164    1.0701   -0.0007 C   0  0  0

+    3.5141   -0.3245   -0.0022 C   0  0  0

+    4.8274   -1.0636   -0.0044 C   0  0  0

+   -0.0068    2.8359    0.0000 H   0  0  0

+   -1.0626   -2.5329    0.0000 H   0  0  0

+   -0.0387   -3.5892    0.0000 H   0  0  0

+    1.0176   -2.5653    0.0000 H   0  0  0

+   -3.9930   -1.7352    0.0000 H   0  0  0

+   -3.3760   -3.0706    0.0000 H   0  0  0

+   -2.0406   -2.4536    0.0000 H   0  0  0

+   -5.1359    1.3712    0.0000 H   0  0  0

+   -5.1834   -0.4299    0.0000 H   0  0  0

+    4.4246    1.5773    0.0000 H   0  0  0

+    4.3172   -1.9701    0.0000 H   0  0  0

+    5.7339   -1.5738    0.0000 H   0  0  0

+    5.3376   -0.1571    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  8 13  1  0

+  9 14  1  0

+ 12 15  2  0

+ 14 16  2  0

+ 16 17  1  0

+  6  8  1  0

+  7  9  2  0

+ 15 16  1  0

+  3 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+15121-84-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.7051    0.4862   -0.0383 C   0  0  0

+    0.2906   -0.8039   -0.3126 C   0  0  0

+    2.0277    0.7351    0.2762 C   0  0  0

+   -0.2665    1.6018   -0.0872 N   0  3  0

+    1.1991   -1.8448   -0.2725 C   0  0  0

+   -1.1514   -1.0752   -0.6559 C   0  0  0

+    2.9364   -0.3062    0.3163 C   0  0  0

+   -0.8401    1.8645   -1.1291 O   0  0  0

+   -0.4924    2.2571    0.9143 O   0  5  0

+    2.5221   -1.5960    0.0424 C   0  0  0

+   -1.9817   -1.1200    0.6285 C   0  0  0

+   -3.3491   -1.3772    0.3030 O   0  0  0

+    2.3605    1.6952    0.0000 H   0  0  0

+    0.8663   -2.8049    0.0000 H   0  0  0

+   -1.5710   -2.0007    0.0000 H   0  0  0

+   -0.5239   -1.8745    0.0000 H   0  0  0

+    3.9316   -0.1010    0.0000 H   0  0  0

+    3.1944   -2.3580    0.0000 H   0  0  0

+   -1.5621   -0.1945    0.0000 H   0  0  0

+   -2.6091   -0.3207    0.0000 H   0  0  0

+   -4.3477   -1.5650    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+ 11 12  1  0

+  7 10  2  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+892-17-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+    0.4446    0.3199    0.0021 C   0  0  0

+   -0.3039   -0.8789    0.0009 C   0  0  0

+    1.9076    0.2365    0.0014 C   0  0  0

+   -0.2166    1.5518   -0.0019 C   0  0  0

+   -1.7035   -0.8225    0.0008 C   0  0  0

+    0.3929   -2.1610   -0.0007 C   0  0  0

+    2.5249   -1.0341   -0.0002 C   0  0  0

+    2.6972    1.3899    0.0019 C   0  0  0

+   -1.5750    1.5962   -0.0071 C   0  0  0

+    0.5780    2.8323   -0.0001 C   0  0  0

+   -2.3411    0.4101    0.0020 C   0  0  0

+   -2.7303   -1.9293   -0.0008 C   0  0  0

+    1.7408   -2.2113   -0.0012 C   0  0  0

+    3.9259   -1.1119   -0.0009 C   0  0  0

+    4.0580    1.2798    0.0008 C   0  0  0

+   -3.8039    0.2378    0.0011 C   0  0  0

+   -4.1026   -1.2417   -0.0007 C   0  0  0

+    4.6692    0.0314    0.0000 C   0  0  0

+   -4.6255    1.1297    0.0018 O   0  0  0

+   -0.1635   -3.0582    0.0000 H   0  0  0

+    2.2429    2.3428    0.0000 H   0  0  0

+   -2.0647    2.5315    0.0000 H   0  0  0

+    1.4750    2.2757    0.0000 H   0  0  0

+    1.1346    3.7293    0.0000 H   0  0  0

+   -0.3190    3.3889    0.0000 H   0  0  0

+   -3.2901   -2.8243    0.0000 H   0  0  0

+   -1.8921   -2.5711    0.0000 H   0  0  0

+    2.2217   -3.1511    0.0000 H   0  0  0

+    4.4035   -2.0534    0.0000 H   0  0  0

+    4.6524    2.1522    0.0000 H   0  0  0

+   -5.1149   -0.9422    0.0000 H   0  0  0

+   -4.4903   -2.2236    0.0000 H   0  0  0

+    5.7229   -0.0325    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+591-35-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+    0.0001   -1.8055   -0.0021 C   0  0  0

+   -1.2009   -1.1109   -0.0015 C   0  0  0

+    1.2007   -1.1112   -0.0017 C   0  0  0

+    0.0000   -3.1645    0.0025 O   0  0  0

+   -1.1988    0.2716   -0.0004 C   0  0  0

+    1.1987    0.2717   -0.0006 C   0  0  0

+    0.0002    0.9626    0.0005 C   0  0  0

+   -2.7012    1.1413    0.0004 Cl  0  0  0

+    2.7012    1.1413    0.0005 Cl  0  0  0

+   -2.1003   -1.6288    0.0000 H   0  0  0

+    2.1001   -1.6292    0.0000 H   0  0  0

+   -0.0001   -4.2024    0.0000 H   0  0  0

+    0.0003    2.0005    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  3  6  1  0

+  5  7  1  0

+  5  8  1  0

+  6  9  1  0

+  6  7  2  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7745-89-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+   -2.6129    0.4308   -0.0646 C   0  0  0

+   -3.3277   -0.6081    0.5063 C   0  0  0

+   -1.3608    0.1969   -0.6006 C   0  0  0

+   -3.2929    2.0274   -0.1137 Cl  0  0  0

+   -2.7916   -1.8818    0.5424 C   0  0  0

+   -4.6929   -0.3500    1.0900 C   0  0  0

+   -0.8204   -1.0823   -0.5658 C   0  0  0

+   -1.5406   -2.1220    0.0083 C   0  0  0

+    0.4446   -1.3225   -1.1070 N   0  0  0

+    8.9264    0.3304    0.2409 Cl  0  0  0

+   -0.7552    0.9491    0.0000 H   0  0  0

+   -3.3996   -2.6321    0.0000 H   0  0  0

+   -4.5135    0.5989    0.0000 H   0  0  0

+   -5.6418   -0.1706    0.0000 H   0  0  0

+   -4.8723   -1.2989    0.0000 H   0  0  0

+   -1.1756   -3.0160    0.0000 H   0  0  0

+    0.7630   -2.2342    0.0000 H   0  0  0

+    1.0750   -0.5909    0.0000 H   0  0  0

+    9.8921    0.3304    0.0000 H   0  0  0

+  1  2  1  0

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+  6 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+  9 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3179-47-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 41                          1 V2000

+    2.2094   -0.5686    0.0000 C   0  0  0

+    0.9747    0.3350    0.0000 C   0  0  0

+    3.4084    0.2502    0.0000 O   0  0  0

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+ 16 40  1  0

+ 16 41  1  0

+ 16 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5002-47-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 85 88                          1 V2000

+    4.3313    1.4386    0.0698 C   0  0  0

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+    5.8742    1.0409    2.3156 S   0  0  0

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+ 41 84  1  0

+ 41 85  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+32861-85-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    0.8811   -0.7639    0.3760 C   0  0  0

+   -0.0544   -1.7234    0.6006 O   0  0  0

+    2.2305   -1.0682    0.4934 C   0  0  0

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+   -1.2657   -1.1077    0.5624 C   0  0  0

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+ 15 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+101-20-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -3.4336   -0.4615    0.3794 C   0  0  0

+   -4.2760    0.2306   -0.4751 C   0  0  0

+   -2.2005    0.0662    0.7124 C   0  0  0

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+   -3.8850    1.4505   -0.9972 C   0  0  0

+   -5.8245   -0.4343   -0.8920 Cl  0  0  0

+   -1.8069    1.2909    0.1895 C   0  0  0

+   -2.6533    1.9819   -0.6672 C   0  0  0

+   -0.5586    1.8280    0.5254 N   0  0  0

+    0.5617    1.1057    0.3259 C   0  0  0

+    1.7482    1.5659    0.7695 N   0  0  0

+    0.5018    0.0388   -0.2542 O   0  0  0

+    2.9285    0.8879    0.4425 C   0  0  0

+    4.1608    1.4421    0.7634 C   0  0  0

+    2.8690   -0.3424   -0.1980 C   0  0  0

+    5.3236    0.7711    0.4402 C   0  0  0

+    4.0351   -1.0097   -0.5192 C   0  0  0

+    5.2616   -0.4529   -0.2031 C   0  0  0

+    6.7253   -1.2937   -0.6086 Cl  0  0  0

+   -1.4567   -0.6112    0.0000 H   0  0  0

+   -4.6301    2.1265    0.0000 H   0  0  0

+   -2.5142    2.9783    0.0000 H   0  0  0

+   -0.4750    2.8305    0.0000 H   0  0  0

+    1.8243    2.5690    0.0000 H   0  0  0

+    4.2115    2.4468    0.0000 H   0  0  0

+    1.9868   -0.8259    0.0000 H   0  0  0

+    6.2072    1.2520    0.0000 H   0  0  0

+    3.9880   -2.0146    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  7  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 10 12  2  0

+ 11 13  1  0

+ 13 14  1  0

+ 13 15  2  0

+ 14 16  2  0

+ 15 17  1  0

+ 16 18  1  0

+ 18 19  1  0

+  7  8  2  0

+ 17 18  2  0

+  3 20  1  0

+  5 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+65945-06-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 34                          1 V2000

+   -0.0025    0.5836    0.0022 C   0  0  0

+   -0.8184   -0.5634    0.0010 C   0  0  0

+    1.4511    0.4078    0.0016 C   0  0  0

+   -0.5818    1.8647   -0.0018 C   0  0  0

+   -2.2718   -0.3870    0.0010 C   0  0  0

+   -0.2393   -1.8446   -0.0007 C   0  0  0

+    1.9779   -0.9049    0.0000 C   0  0  0

+    2.3169    1.5056    0.0020 C   0  0  0

+   -1.9240    2.0329   -0.0072 C   0  0  0

+   -2.7988    0.9254    0.0025 C   0  0  0

+   -3.1404   -1.4821   -0.0008 C   0  0  0

+    1.1028   -2.0126   -0.0016 C   0  0  0

+    3.3691   -1.0846   -0.0007 C   0  0  0

+    3.6658    1.3073    0.0009 C   0  0  0

+   -4.1909    1.1032    0.0024 C   0  0  0

+   -4.4892   -1.2746   -0.0012 C   0  0  0

+    4.1973    0.0164    0.0001 C   0  0  0

+   -5.0114    0.0147    0.0010 C   0  0  0

+    5.5452   -0.1559   -0.0005 O   0  0  0

+    0.0416    2.7100    0.0000 H   0  0  0

+   -0.8627   -2.6899    0.0000 H   0  0  0

+    1.9288    2.4816    0.0000 H   0  0  0

+   -2.3222    3.0048    0.0000 H   0  0  0

+   -2.7569   -2.4599    0.0000 H   0  0  0

+    1.5010   -2.9845    0.0000 H   0  0  0

+    3.7769   -2.0525    0.0000 H   0  0  0

+    4.3123    2.1351    0.0000 H   0  0  0

+   -4.5989    2.0711    0.0000 H   0  0  0

+   -5.1409   -2.0983    0.0000 H   0  0  0

+   -6.0528    0.1514    0.0000 H   0  0  0

+    6.5871   -0.2891    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+ 10 15  1  0

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+ 13 17  2  0

+ 15 18  2  0

+ 17 19  1  0

+  7 12  1  0

+  9 10  1  0

+ 14 17  1  0

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+  4 20  1  0

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+  8 22  1  0

+  9 23  1  0

+ 11 24  1  0

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+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+613-12-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.9228    0.5696   -0.0047 C   0  0  0

+   -0.8116   -0.8928   -0.0020 C   0  0  0

+    0.2253    1.3602   -0.0046 C   0  0  0

+   -2.2083    1.1519   -0.0014 C   0  0  0

+    0.4427   -1.5008    0.0007 C   0  0  0

+   -1.9943   -1.6627   -0.0017 C   0  0  0

+    1.4790    0.7522   -0.0020 C   0  0  0

+   -3.3057    0.3525    0.0041 C   0  0  0

+    1.5902   -0.7102    0.0007 C   0  0  0

+   -3.2000   -1.0384   -0.0038 C   0  0  0

+    2.6623    1.5222   -0.0008 C   0  0  0

+   -4.6738    0.9844    0.0075 C   0  0  0

+    2.8761   -1.2927    0.0029 C   0  0  0

+    3.8676    0.8979    0.0028 C   0  0  0

+    3.9733   -0.4935    0.0024 C   0  0  0

+    0.1461    2.4034    0.0000 H   0  0  0

+   -2.3150    2.1926    0.0000 H   0  0  0

+    0.5221   -2.5440    0.0000 H   0  0  0

+   -1.9424   -2.7076    0.0000 H   0  0  0

+   -4.0725   -1.6156    0.0000 H   0  0  0

+    2.6106    2.5671    0.0000 H   0  0  0

+   -4.2351    1.9342    0.0000 H   0  0  0

+   -5.6236    1.4231    0.0000 H   0  0  0

+   -5.1125    0.0346    0.0000 H   0  0  0

+    2.9827   -2.3334    0.0000 H   0  0  0

+    4.7402    1.4750    0.0000 H   0  0  0

+    4.9231   -0.9322    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 11 14  2  0

+ 13 15  2  0

+  7  9  1  0

+  8 10  2  0

+ 14 15  1  0

+  3 16  1  0

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+  5 18  1  0

+  6 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+15972-60-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 38                          1 V2000

+   -0.8751   -0.3699   -0.0533 C   0  0  0

+    0.1872    0.4294    0.3832 N   0  0  0

+   -1.6648    0.0430   -1.1181 C   0  0  0

+   -1.1384   -1.5808    0.5741 C   0  0  0

+    1.3835    0.3557   -0.2333 C   0  0  0

+   -0.0009    1.3463    1.5101 C   0  0  0

+   -2.7128   -0.7484   -1.5465 C   0  0  0

+   -1.3791    1.3534   -1.8053 C   0  0  0

+   -2.1875   -2.3674    0.1410 C   0  0  0

+   -0.2803   -2.0356    1.7264 C   0  0  0

+    2.6261    0.0595    0.5662 C   0  0  0

+    1.4599    0.5279   -1.4314 O   0  0  0

+   -1.2478    2.0294    1.3654 O   0  0  0

+   -2.9758   -1.9505   -0.9162 C   0  0  0

+   -2.5045    2.3445   -1.5017 C   0  0  0

+    0.9415   -2.7831    1.1885 C   0  0  0

+    4.0546    0.0270   -0.5334 Cl  0  0  0

+   -1.7007    2.3458    2.6833 C   0  0  0

+    0.9423    1.3159    0.0000 H   0  0  0

+    0.2478    2.2567    0.0000 H   0  0  0

+   -3.5075   -0.2394    0.0000 H   0  0  0

+   -0.5040    1.0000    0.0000 H   0  0  0

+   -0.8835    2.1565    0.0000 H   0  0  0

+   -2.1135   -3.3082    0.0000 H   0  0  0

+    0.5393   -1.5677    0.0000 H   0  0  0

+   -0.2951   -1.0920    0.0000 H   0  0  0

+    2.0274   -0.6700    0.0000 H   0  0  0

+    3.0199   -0.7981    0.0000 H   0  0  0

+   -3.8319   -2.3477    0.0000 H   0  0  0

+   -1.8808    3.0527    0.0000 H   0  0  0

+   -3.2127    2.9682    0.0000 H   0  0  0

+   -3.1282    1.6363    0.0000 H   0  0  0

+    0.4490   -3.5881    0.0000 H   0  0  0

+    1.7465   -3.2756    0.0000 H   0  0  0

+    1.4340   -1.9781    0.0000 H   0  0  0

+   -1.1602    3.1194    0.0000 H   0  0  0

+   -2.4743    2.8863    0.0000 H   0  0  0

+   -2.2412    1.5722    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

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+  9 14  1  0

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+  8 22  1  0

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+ 11 27  1  0

+ 11 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+194-59-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+    0.7314   -0.6789    0.0020 C   0  0  0

+   -0.7319   -0.6790    0.0015 C   0  0  0

+    1.7472    0.3676    0.0012 C   0  0  0

+    1.1326   -2.0178   -0.0030 C   0  0  0

+   -1.7474    0.3676    0.0003 C   0  0  0

+   -1.1335   -2.0178    0.0029 C   0  0  0

+    3.1123   -0.0092    0.0022 C   0  0  0

+    1.4057    1.7247   -0.0012 C   0  0  0

+   -0.0005   -2.8060   -0.0065 N   0  0  0

+    2.4983   -2.3356   -0.0032 C   0  0  0

+   -3.1126   -0.0085    0.0005 C   0  0  0

+   -1.4047    1.7245    0.0000 C   0  0  0

+   -2.4994   -2.3351    0.0030 C   0  0  0

+    3.4542   -1.3753    0.0036 C   0  0  0

+    4.0994    0.9891    0.0015 C   0  0  0

+    2.3897    2.6687   -0.0023 C   0  0  0

+   -3.4550   -1.3745    0.0014 C   0  0  0

+   -4.0990    0.9906   -0.0006 C   0  0  0

+   -2.3881    2.6691   -0.0001 C   0  0  0

+    3.7323    2.3011   -0.0004 C   0  0  0

+   -3.7309    2.3022   -0.0019 C   0  0  0

+    0.3970    2.0146    0.0000 H   0  0  0

+   -0.0005   -3.8556    0.0000 H   0  0  0

+    2.7879   -3.3444    0.0000 H   0  0  0

+   -0.3957    2.0136    0.0000 H   0  0  0

+   -2.7893   -3.3438    0.0000 H   0  0  0

+    4.4660   -1.6542    0.0000 H   0  0  0

+    5.1154    0.7259    0.0000 H   0  0  0

+    2.1314    3.6860    0.0000 H   0  0  0

+   -4.4669   -1.6530    0.0000 H   0  0  0

+   -5.1152    0.7282    0.0000 H   0  0  0

+   -2.1292    3.6862    0.0000 H   0  0  0

+    4.4724    3.0453    0.0000 H   0  0  0

+   -4.4705    3.0469    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

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+  8 16  2  0

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+ 12 19  2  0

+ 15 20  2  0

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+  6  9  1  0

+ 10 14  2  0

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+ 16 20  1  0

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+  9 23  1  0

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+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-94-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.4466    0.0240   -0.0014 C   0  0  0

+   -0.8382    0.7229    0.0010 C   0  0  0

+    1.7322    0.8104    0.0002 C   0  0  0

+    0.4774   -1.1889    0.0005 O   0  0  0

+   -1.9767    0.0265   -0.0004 C   0  0  0

+   -0.8648    1.7715    0.0000 H   0  0  0

+    2.2796   -0.0844    0.0000 H   0  0  0

+    2.6270    1.3578    0.0000 H   0  0  0

+    1.1848    1.7052    0.0000 H   0  0  0

+   -2.8981    0.5278    0.0000 H   0  0  0

+   -1.9501   -1.0221    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  5 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1820-59-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    0.7417   -0.6935   -0.0176 C   0  0  0

+   -0.7418   -0.6935    0.0177 C   0  0  0

+    1.4552    0.3503    0.5684 C   0  0  0

+    1.4264   -1.7399   -0.6317 C   0  0  0

+   -1.4552    0.3505   -0.5680 C   0  0  0

+   -1.4265   -1.7400    0.6316 C   0  0  0

+    2.8347    0.3453    0.5326 C   0  0  0

+    0.7347    1.4627    1.2277 N   0  3  0

+    2.8065   -1.7348   -0.6617 C   0  0  0

+   -2.8347    0.3455   -0.5322 C   0  0  0

+   -0.7347    1.4625   -1.2278 N   0  3  0

+   -2.8065   -1.7349    0.6616 C   0  0  0

+    3.5094   -0.6935   -0.0836 C   0  0  0

+    1.3594    2.3744    1.7395 O   0  0  0

+   -0.4829    1.4662    1.2583 O   0  5  0

+   -3.5094   -0.6934    0.0837 C   0  0  0

+   -1.3593    2.3744   -1.7394 O   0  0  0

+    0.4829    1.4656   -1.2591 O   0  5  0

+    4.9892   -0.6935   -0.1188 N   0  3  0

+   -4.9892   -0.6934    0.1189 N   0  3  0

+    5.5855   -1.6069   -0.6608 O   0  0  0

+    5.6106    0.2200    0.3941 O   0  5  0

+   -5.5855   -1.6069    0.6606 O   0  0  0

+   -5.6106    0.2202   -0.3937 O   0  5  0

+    0.9798   -2.5696    0.0000 H   0  0  0

+   -0.9798   -2.5697    0.0000 H   0  0  0

+    3.2858    1.1726    0.0000 H   0  0  0

+    3.2502   -2.5660    0.0000 H   0  0  0

+   -3.2858    1.1728    0.0000 H   0  0  0

+   -3.2503   -2.5661    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+  8 15  1  0

+ 10 16  1  0

+ 11 17  2  0

+ 11 18  1  0

+ 13 19  1  0

+ 16 20  1  0

+ 19 21  2  0

+ 19 22  1  0

+ 20 23  2  0

+ 20 24  1  0

+  9 13  2  0

+ 12 16  2  0

+  4 25  1  0

+  6 26  1  0

+  7 27  1  0

+  9 28  1  0

+ 10 29  1  0

+ 12 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-40-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.5934    0.0051    0.1561 C   0  0  0

+    0.1503   -1.1806   -0.4715 C   0  0  0

+    0.1335    1.2938   -0.2344 C   0  0  0

+   -2.0057    0.0464   -0.3679 C   0  0  0

+    1.5196   -1.3036    0.2005 C   0  0  0

+    1.6036    1.1602    0.0356 C   0  0  0

+   -3.0152   -0.0514    0.4613 C   0  0  0

+    2.2073    0.0301    0.2203 C   0  0  0

+   -1.1174   -0.9102    0.0000 H   0  0  0

+   -0.8428   -1.5359    0.0000 H   0  0  0

+    0.2839   -2.2268    0.0000 H   0  0  0

+    0.3756    2.3203    0.0000 H   0  0  0

+   -0.8488    1.6777    0.0000 H   0  0  0

+   -2.0412    1.1005    0.0000 H   0  0  0

+    1.2911   -2.3332    0.0000 H   0  0  0

+    2.5114   -1.6625    0.0000 H   0  0  0

+    2.1864    2.0393    0.0000 H   0  0  0

+   -3.6282    0.8069    0.0000 H   0  0  0

+   -3.4520   -1.0114    0.0000 H   0  0  0

+    3.2620    0.0378    0.0000 H   0  0  0

+  1  2  1  0

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+  2 10  1  0

+  2 11  1  0

+  3 12  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+  8 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+153-98-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -0.1524   -0.1850    0.1793 C   0  0  0

+   -0.8854   -1.3495   -0.1103 C   0  0  0

+    1.2368   -0.6142    0.3580 C   0  0  0

+   -0.8015    1.0499    0.2464 C   0  0  0

+    0.0056   -2.4020   -0.1049 N   0  0  0

+   -2.2555   -1.2594   -0.3329 C   0  0  0

+    1.2638   -1.9440    0.1759 C   0  0  0

+    2.4129    0.2696    0.6845 C   0  0  0

+   -2.1626    1.1177    0.0269 C   0  0  0

+   -2.8843   -0.0362   -0.2688 C   0  0  0

+    3.0531    0.7665   -0.6133 C   0  0  0

+   -2.8000    2.3173    0.0908 O   0  0  0

+    4.1996    1.6281   -0.2950 N   0  0  0

+   -0.2468    1.9185    0.0000 H   0  0  0

+   -0.2590   -3.3981    0.0000 H   0  0  0

+   -2.8210   -2.1210    0.0000 H   0  0  0

+    2.1140   -2.5265    0.0000 H   0  0  0

+    2.5425   -0.7529    0.0000 H   0  0  0

+    3.3652   -0.1245    0.0000 H   0  0  0

+   -3.9140    0.0071    0.0000 H   0  0  0

+    2.9235    1.7890    0.0000 H   0  0  0

+    2.1008    1.1606    0.0000 H   0  0  0

+   -3.2836    3.2275    0.0000 H   0  0  0

+    5.1478    1.2241    0.0000 H   0  0  0

+    4.0753    2.6512    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  6 10  2  0

+  8 11  1  0

+  9 12  1  0

+ 11 13  1  0

+  5  7  1  0

+  9 10  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+548-08-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+    0.4805   -0.0968   -0.0163 C   0  0  0

+   -0.6065    0.7753   -0.1026 C   0  0  0

+    1.7772    0.4021    0.0934 C   0  0  0

+    0.2399   -1.5593   -0.0489 C   0  0  0

+   -2.0019    0.2191   -0.1973 C   0  0  1

+   -0.3913    2.1377   -0.1051 C   0  0  0

+    1.9817    1.7783    0.1137 C   0  0  0

+    2.9863   -0.2214    0.1940 O   0  0  0

+   -1.0361   -2.0395    0.2424 C   0  0  0

+    1.2637   -2.4462   -0.3648 C   0  0  0

+   -2.1301   -1.0737    0.6050 C   0  0  0

+   -2.9561    1.2033    0.3320 N   0  0  0

+    0.8990    2.6346    0.0136 C   0  0  0

+   -1.5259    3.1114   -0.2637 C   0  0  0

+    3.3205    2.0182    0.2338 O   0  0  0

+    3.9657    0.7833   -0.1296 C   0  0  0

+   -1.2809   -3.3970    0.2065 C   0  0  0

+    1.0078   -3.8030   -0.3943 C   0  0  0

+   -2.8484    2.3992   -0.5031 C   0  0  0

+   -4.2991    0.6517    0.1082 C   0  0  0

+   -0.2608   -4.2761   -0.1102 C   0  0  0

+   -2.9797   -0.1219    0.0000 H   0  0  0

+    2.2416   -2.1055    0.0000 H   0  0  0

+   -3.1172   -0.7608    0.0000 H   0  0  0

+   -2.6402   -1.9749    0.0000 H   0  0  0

+    1.0545    3.6584    0.0000 H   0  0  0

+   -0.7605    3.8089    0.0000 H   0  0  0

+   -2.1246    3.9563    0.0000 H   0  0  0

+    4.6269   -0.0136    0.0000 H   0  0  0

+    4.8279    1.3569    0.0000 H   0  0  0

+   -2.2570   -3.7429    0.0000 H   0  0  0

+    1.7997   -4.4702    0.0000 H   0  0  0

+   -3.1538    3.3887    0.0000 H   0  0  0

+   -3.8783    2.2909    0.0000 H   0  0  0

+   -4.6925    1.6096    0.0000 H   0  0  0

+   -5.2570    0.2583    0.0000 H   0  0  0

+   -3.9057   -0.3062    0.0000 H   0  0  0

+   -0.4433   -5.2954    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 10 18  2  0

+ 12 19  1  0

+ 12 20  1  0

+ 17 21  2  0

+  7 13  1  0

+  9 11  1  0

+ 14 19  1  0

+ 15 16  1  0

+ 18 21  1  0

+  5 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+ 20 37  1  0

+ 21 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2381-39-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.4003   -0.0821   -0.0020 C   0  0  0

+   -1.7938    0.1063   -0.0014 C   0  0  0

+    0.4560    1.0336   -0.0002 C   0  0  0

+    0.1489   -1.4386    0.0015 C   0  0  0

+   -2.3174    1.4198    0.0006 C   0  0  0

+   -2.6603   -1.0094   -0.0023 C   0  0  0

+    1.8990    0.8026   -0.0009 C   0  0  0

+   -0.0888    2.3314    0.0026 C   0  0  0

+    1.5217   -1.6239    0.0005 C   0  0  0

+   -0.7754   -2.5730    0.0057 C   0  0  0

+   -1.4322    2.5209    0.0014 C   0  0  0

+   -3.7064    1.5953    0.0012 C   0  0  0

+   -2.1096   -2.3623   -0.0034 C   0  0  0

+   -4.0396   -0.7915   -0.0016 C   0  0  0

+    2.3960   -0.5253   -0.0034 C   0  0  0

+    2.7974    1.8768    0.0012 C   0  0  0

+    2.0837   -3.0221    0.0047 C   0  0  0

+   -4.5414    0.4974   -0.0001 C   0  0  0

+    3.7902   -0.7314   -0.0035 C   0  0  0

+    4.1395    1.6389    0.0010 C   0  0  0

+    4.6330    0.3365   -0.0014 C   0  0  0

+    0.5551    3.1667    0.0000 H   0  0  0

+   -0.3987   -3.5581    0.0000 H   0  0  0

+   -1.8202    3.5016    0.0000 H   0  0  0

+   -4.1146    2.5677    0.0000 H   0  0  0

+   -2.7649   -3.1887    0.0000 H   0  0  0

+   -4.7012   -1.6128    0.0000 H   0  0  0

+    2.4363    2.8677    0.0000 H   0  0  0

+    1.1052   -3.4154    0.0000 H   0  0  0

+    2.4770   -4.0006    0.0000 H   0  0  0

+    3.0622   -2.6288    0.0000 H   0  0  0

+   -5.5858    0.6440    0.0000 H   0  0  0

+    4.1794   -1.7116    0.0000 H   0  0  0

+    4.8125    2.4509    0.0000 H   0  0  0

+    5.6753    0.1758    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

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+  7 15  1  0

+  7 16  1  0

+  9 17  1  0

+ 12 18  1  0

+ 15 19  1  0

+ 16 20  2  0

+ 19 21  2  0

+  8 11  2  0

+  9 15  2  0

+ 10 13  2  0

+ 14 18  2  0

+ 20 21  1  0

+  8 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-33-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    1.0778   -0.3411   -0.0030 C   0  0  0

+   -0.1639   -0.9439   -0.0030 C   0  0  0

+    1.1782    1.0501   -0.0007 C   0  0  0

+    2.2038   -1.1039    0.0004 O   0  0  0

+   -1.3210   -0.1552   -0.0006 C   0  0  0

+    0.0309    1.8334    0.0017 C   0  0  0

+    2.4006    1.6404   -0.0002 O   0  0  0

+    1.7785   -2.4681    0.0034 C   0  0  0

+   -1.2118    1.2407    0.0018 C   0  0  0

+   -2.6452   -0.7902   -0.0011 C   0  0  0

+   -3.6463   -0.1053    0.0010 O   0  0  0

+   -0.2401   -1.9830    0.0000 H   0  0  0

+    0.1111    2.8722    0.0000 H   0  0  0

+    3.3388    2.0935    0.0000 H   0  0  0

+    0.7838   -2.1580    0.0000 H   0  0  0

+    1.4684   -3.4628    0.0000 H   0  0  0

+    2.7732   -2.7782    0.0000 H   0  0  0

+   -2.0706    1.8306    0.0000 H   0  0  0

+   -2.7248   -1.8291    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  1  0

+ 10 11  2  0

+  6  9  2  0

+  2 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+26446-35-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    1.3362   -0.1283   -0.2604 C   0  0  0

+    0.0035    0.5620    0.0367 C   0  0  0

+    2.4867    0.8379    0.0290 C   0  0  0

+    1.4675   -1.2865    0.5663 O   0  0  0

+   -1.0883   -0.3550   -0.2380 O   0  0  0

+    3.7314    0.1932   -0.2485 O   0  0  0

+   -2.3579    0.0370   -0.0478 C   0  0  0

+   -3.4911   -0.9148   -0.3328 C   0  0  0

+   -2.5922    1.1528    0.3520 O   0  0  0

+    0.4628   -0.7295    0.0000 H   0  0  0

+    0.6104    1.4315    0.0000 H   0  0  0

+   -0.7790    1.2776    0.0000 H   0  0  0

+    3.0936    1.7074    0.0000 H   0  0  0

+    1.7043    1.5535    0.0000 H   0  0  0

+    1.5869   -2.3401    0.0000 H   0  0  0

+    4.6729   -0.2945    0.0000 H   0  0  0

+   -4.1731   -0.1029    0.0000 H   0  0  0

+   -4.3030   -1.5968    0.0000 H   0  0  0

+   -2.8091   -1.7267    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  7  8  1  0

+  7  9  2  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  3 13  1  0

+  3 14  1  0

+  4 15  1  0

+  6 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+22248-79-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+    0.3437   -0.6212    0.2866 C   0  0  0

+   -1.1064   -0.8105    0.5126 C   0  0  0

+    1.0472   -1.5082   -0.5307 C   0  0  0

+    1.0117    0.4470    0.8846 C   0  0  0

+   -1.9912   -0.5318   -0.4811 O   0  0  0

+   -1.5448   -1.2540    1.6898 C   0  0  0

+    2.4001   -1.3267   -0.7379 C   0  0  0

+    0.2224   -2.8369   -1.2845 Cl  0  0  0

+    2.3650    0.6187    0.6703 C   0  0  0

+   -2.2017    1.0644   -0.4826 P   0  0  0

+   -3.2286   -1.6151    1.9090 Cl  0  0  0

+    3.0592   -0.2679   -0.1371 C   0  0  0

+    3.1981    1.9482    1.4134 Cl  0  0  0

+   -1.0083    1.7623   -1.3078 O   0  0  0

+   -3.6115    1.4191   -1.1744 O   0  0  0

+   -2.1962    1.5641    0.9105 O   0  0  0

+    4.7604   -0.0459   -0.4022 Cl  0  0  0

+   -0.9246    1.0864   -2.5641 C   0  0  0

+   -3.8582    2.8040   -0.9227 C   0  0  0

+    0.4600    1.3094    0.0000 H   0  0  0

+   -1.0529   -2.1518    0.0000 H   0  0  0

+    2.9557   -2.1866    0.0000 H   0  0  0

+   -1.9406    0.9606    0.0000 H   0  0  0

+   -0.7988    0.0704    0.0000 H   0  0  0

+    0.0914    1.2122    0.0000 H   0  0  0

+   -2.8503    2.9835    0.0000 H   0  0  0

+   -4.0377    3.8119    0.0000 H   0  0  0

+   -4.8661    2.6245    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

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+  6 11  1  0

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+  9 13  1  0

+ 10 14  1  0

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+ 12 17  1  0

+ 14 18  1  0

+ 15 19  1  0

+  9 12  2  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+ 18 23  1  0

+ 18 24  1  0

+ 18 25  1  0

+ 19 26  1  0

+ 19 27  1  0

+ 19 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+101-39-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.7043    0.2446   -0.4192 C   0  0  0

+   -0.6733    0.5833   -0.8055 C   0  0  0

+    1.1116   -1.0929   -0.3674 C   0  0  0

+    1.6168    1.2587   -0.1068 C   0  0  0

+   -1.7061    0.2373   -0.0019 C   0  0  0

+    2.4054   -1.4020   -0.0045 C   0  0  0

+    2.9066    0.9328    0.2541 C   0  0  0

+   -2.9693   -0.0478   -0.5604 C   0  0  0

+   -1.5061    0.1567    1.4896 C   0  0  0

+    3.3002   -0.3935    0.3080 C   0  0  0

+   -3.8959   -0.3582    0.1606 O   0  0  0

+   -0.7143    1.5802    0.0000 H   0  0  0

+    0.4280   -1.8196    0.0000 H   0  0  0

+    1.3264    2.2133    0.0000 H   0  0  0

+    2.7053   -2.3536    0.0000 H   0  0  0

+    3.5975    1.6526    0.0000 H   0  0  0

+   -3.2379    0.9131    0.0000 H   0  0  0

+   -1.8790   -0.7687    0.0000 H   0  0  0

+   -0.5807   -0.2162    0.0000 H   0  0  0

+   -1.1332    1.0821    0.0000 H   0  0  0

+    4.2742   -0.6099    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  1  0

+  6 10  2  0

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+  2 12  1  0

+  3 13  1  0

+  4 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+483-65-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+   -4.5377   -1.5107   -0.0002 C   0  0  0

+   -3.6004   -0.3306    0.0012 C   0  0  0

+   -2.2135   -0.5339    0.0007 C   0  0  0

+   -4.0987    0.9395   -0.0028 C   0  0  0

+   -1.3534    0.5876    0.0015 C   0  0  0

+   -1.6685   -1.8391    0.0000 C   0  0  0

+   -3.2496    2.0394   -0.0020 C   0  0  0

+    0.0953    0.3639    0.0009 C   0  0  0

+   -1.8935    1.8746    0.0024 C   0  0  0

+   -0.3360   -2.0446   -0.0001 C   0  0  0

+    0.5771   -0.9644   -0.0004 C   0  0  0

+    0.9986    1.4285    0.0011 C   0  0  0

+    1.9611   -1.1888   -0.0010 C   0  0  0

+    2.3410    1.1768    0.0000 C   0  0  0

+    2.8190   -0.1284   -0.0004 C   0  0  0

+    4.3056   -0.3753   -0.0005 C   0  0  0

+    4.9269    0.2535   -1.2494 C   0  0  0

+    4.9269    0.2520    1.2490 C   0  0  0

+   -5.3575   -0.8595    0.0000 H   0  0  0

+   -5.1889   -2.3305    0.0000 H   0  0  0

+   -3.7179   -2.1619    0.0000 H   0  0  0

+   -5.1352    1.0874    0.0000 H   0  0  0

+   -2.3138   -2.6635    0.0000 H   0  0  0

+   -3.6537    3.0053    0.0000 H   0  0  0

+   -1.2622    2.7098    0.0000 H   0  0  0

+    0.0309   -3.0252    0.0000 H   0  0  0

+    0.6485    2.4152    0.0000 H   0  0  0

+    2.3347   -2.1668    0.0000 H   0  0  0

+    3.0175    1.9758    0.0000 H   0  0  0

+    4.6278   -1.3715    0.0000 H   0  0  0

+    5.6716   -0.4824    0.0000 H   0  0  0

+    5.6628    0.9982    0.0000 H   0  0  0

+    4.1822    0.9894    0.0000 H   0  0  0

+    5.6708   -0.4848    0.0000 H   0  0  0

+    5.6637    0.9959    0.0000 H   0  0  0

+    4.1830    0.9888    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

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+  7  4  2  0

+  8  5  1  0

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+ 10  6  2  0

+ 11  8  2  0

+ 12  8  1  0

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+ 16 15  1  0

+ 17 16  1  0

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+  7  9  1  0

+ 10 11  1  0

+ 14 15  1  0

+  1 19  1  0

+  1 20  1  0

+  1 21  1  0

+  4 22  1  0

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+ 12 27  1  0

+ 13 28  1  0

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+ 16 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6099-90-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 19                          1 V2000

+   -3.5883    1.3324    0.1765 C   0  0  0

+   -4.3959    0.3045    0.6388 C   0  0  0

+   -2.4049    1.0404   -0.4853 C   0  0  0

+   -3.9590    2.6258    0.3670 O   0  0  0

+   -4.0203   -1.0157    0.4394 C   0  0  0

+   -2.0295   -0.2794   -0.6847 C   0  0  0

+   -2.8373   -1.3076   -0.2223 C   0  0  0

+   -4.8116   -2.0232    0.8929 O   0  0  0

+   -0.8700   -0.5655   -1.3331 O   0  0  0

+    7.7530   -0.2193   -0.3740 O   0  0  0

+   16.3568    0.1262    0.5506 O   0  0  0

+   -5.3578    0.4939    0.0000 H   0  0  0

+   -1.7240    1.7457    0.0000 H   0  0  0

+   -4.2291    3.5683    0.0000 H   0  0  0

+   -2.5182   -2.2346    0.0000 H   0  0  0

+   -5.4172   -2.7942    0.0000 H   0  0  0

+    0.0819   -0.8004    0.0000 H   0  0  0

+    6.7726   -0.2193    0.0000 H   0  0  0

+    8.7334   -0.2193    0.0000 H   0  0  0

+   15.3764    0.1262    0.0000 H   0  0  0

+   17.3372    0.1262    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  8 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2846-29-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 76 79                          1 V2000

+    1.2892   -0.5958   -0.3071 C   0  0  1

+    0.0137   -1.0647    0.3693 C   0  0  1

+    1.9679    0.4105    0.6326 C   0  0  1

+    2.2356   -1.7857   -0.4988 C   0  0  1

+   -0.9168    0.1715    0.4933 C   0  0  1

+   -0.8555   -2.0269   -0.4475 C   0  0  0

+    3.2473    0.9427    0.0097 C   0  0  2

+    1.0416    1.5724    0.9815 C   0  0  0

+    3.5555   -1.2886   -1.0125 C   0  0  0

+    2.4300   -2.4463    0.7533 O   0  0  0

+   -2.2690   -0.4427    0.8416 C   0  0  2

+   -0.3032    1.0817    1.5400 C   0  0  0

+   -1.0038    0.8966   -0.8512 C   0  0  0

+   -2.2620   -1.8465    0.1865 C   0  0  0

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+    2.6763   -3.8629    0.4523 O   0  0  0

+   -3.3865    0.4017    0.2261 C   0  0  1

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+ 30 75  1  0

+ 30 76  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+843-55-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 42                          1 V2000

+   -4.1245   -2.7495    0.0222 O   0  0  0

+   -3.1142   -1.8405    0.0152 C   0  0  0

+   -2.5954   -1.3692    1.2122 C   0  0  0

+   -2.5961   -1.3867   -1.1893 C   0  0  0

+   -1.5684   -0.4451    1.2024 C   0  0  0

+   -1.5694   -0.4628   -1.1938 C   0  0  0

+   -1.0578    0.0099    0.0009 C   0  0  0

+    0.0625    1.0179   -0.0069 C   0  0  0

+   -0.0428    1.8877   -1.2611 C   0  0  0

+   -0.0389    1.9026    1.2373 C   0  0  0

+    1.3862    0.2977   -0.0046 C   0  0  0

+   -1.3868    2.6188   -1.2634 C   0  0  0

+   -1.3829    2.6337    1.2350 C   0  0  0

+    2.5639    1.0187    0.0614 C   0  0  0

+    1.4207   -1.0835   -0.0628 C   0  0  0

+   -1.4882    3.5035   -0.0193 C   0  0  0

+    3.7789    0.3607    0.0641 C   0  0  0

+    2.6327   -1.7460   -0.0605 C   0  0  0

+    3.8163   -1.0244    0.0004 C   0  0  0

+    5.0101   -1.6738    0.0025 O   0  0  0

+   -4.8945   -3.4423    0.0000 H   0  0  0

+   -3.2900   -0.6009    0.0000 H   0  0  0

+   -1.9084   -2.1613    0.0000 H   0  0  0

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+    2.6572   -2.7815    0.0000 H   0  0  0

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+  2  1  1  0

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+ 16 37  1  0

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+ 18 39  1  0

+ 20 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+90-65-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+    0.0070   -0.1631   -0.1823 C   0  0  0

+   -1.3950    0.1702   -0.5256 C   0  0  0

+    0.9951    0.7272   -0.4330 C   0  0  0

+    0.2989   -1.3548    0.3870 O   0  0  0

+   -2.3643    0.4532    0.5400 C   0  0  0

+   -1.7428    0.2093   -1.6899 O   0  0  0

+    2.3535    0.4705    0.0533 C   0  0  0

+   -0.0082   -2.3609   -0.5803 C   0  0  0

+   -1.9770    0.2554    1.9829 C   0  0  0

+   -3.5880    0.8854    0.2311 C   0  0  0

+    3.3325    1.3697   -0.1746 O   0  0  0

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+    0.7467    1.6132    0.0000 H   0  0  0

+   -0.8883   -2.0923    0.0000 H   0  0  0

+   -0.2768   -3.2410    0.0000 H   0  0  0

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+  1  2  1  0

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+  9 18  1  0

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+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+513-88-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    1.0896   -0.7136   -0.1024 C   0  0  0

+   -0.1079    0.0801   -0.5574 C   0  0  0

+    2.4104   -0.0233    0.1213 C   0  0  0

+    0.9896   -1.9020    0.0877 O   0  0  0

+   -1.6123   -0.6859    0.0756 Cl  0  0  0

+    0.0164    1.7668    0.0672 Cl  0  0  0

+   -1.0387    0.6989    0.0000 H   0  0  0

+    2.9281   -1.0139    0.0000 H   0  0  0

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+  1  2  1  0

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+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92072-10-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+   -0.6940    0.7615    0.0275 C   0  0  0

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+   -2.0143    3.2313    0.0515 C   0  0  0

+   -4.3196   -0.3512    0.0244 N   0  3  0

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+ 18 23  2  0

+ 20 24  1  0

+  6 27  1  0

+  8 28  1  0

+ 10 29  1  0

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+ 14 31  1  0

+ 15 32  1  0

+ 18 33  1  0

+ 20 34  1  0

+ 23 35  1  0

+ 24 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64314-52-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 64 68                          1 V2000

+    0.0926   -0.6107    0.1564 C   0  0  0

+   -0.5127   -1.6974    0.7350 C   0  0  0

+    1.5825   -0.5296   -0.0566 C   0  0  2

+   -0.6789    0.4794   -0.2687 C   0  0  0

+   -1.9044   -1.7217    0.8989 C   0  0  0

+    0.2637   -2.8936    1.2231 C   0  0  0

+    2.3083   -1.5475    0.8201 C   0  0  0

+    2.0346    0.7848    0.2750 O   0  0  0

+   -2.0636    0.4705   -0.1132 C   0  0  0

+   -0.0728    1.5518   -0.8355 O   0  0  0

+   -2.6857   -0.6457    0.4821 C   0  0  0

+   -2.4956   -2.8012    1.4683 O   0  0  0

+    1.6591   -2.9197    0.6038 C   0  0  2

+    2.9797    1.1619   -0.7284 C   0  0  1

+   -2.8743    1.6160   -0.5608 C   0  0  0

+   -4.1483   -0.6702    0.6550 C   0  0  0

+    1.5544   -3.2049   -0.8723 C   0  0  0

+    2.4472   -3.9310    1.2348 O   0  0  0

+    2.9880    2.6853   -0.8746 C   0  0  0

+    4.2781    0.7054   -0.3540 O   0  0  0

+   -4.3423    1.5904   -0.3911 C   0  0  0

+   -2.3368    2.5807   -1.0693 O   0  0  0

+   -4.9623    0.4796    0.2076 C   0  0  0

+   -4.6852   -1.6348    1.1644 O   0  0  0

+    2.7267   -3.7983   -1.6101 C   0  0  0

+    0.5309   -2.9580   -1.4638 O   0  0  0

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+   -5.1163    2.6679   -0.8128 C   0  0  0

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+    4.6713    2.6982    0.9610 C   0  0  1

+    3.5246    4.7641    0.3084 N   0  0  0

+    5.8323    0.5490    1.4872 C   0  0  0

+   -6.4897    2.6358   -0.6499 C   0  0  0

+   -7.0991    1.5459   -0.0547 C   0  0  0

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+   -6.8019   -0.4213    0.0000 H   0  0  0

+    1.4965   -4.4290    0.0000 H   0  0  0

+    4.7178    3.6944    0.0000 H   0  0  0

+    4.4404    5.1589    0.0000 H   0  0  0

+    2.7248    5.3598    0.0000 H   0  0  0

+    5.3993   -0.3494    0.0000 H   0  0  0

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+    6.2653    1.4474    0.0000 H   0  0  0

+   -7.0043    3.4901    0.0000 H   0  0  0

+   -8.0952    1.4964    0.0000 H   0  0  0

+    6.6684    3.4148    0.0000 H   0  0  0

+  1  2  1  0

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+ 34 60  1  0

+ 34 61  1  0

+ 35 62  1  0

+ 36 63  1  0

+ 37 64  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4074-88-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+    3.7379    0.4630   -0.0581 C   0  0  0

+    2.7052   -0.3789    0.1460 O   0  0  0

+    4.2221    1.3117    1.0395 C   0  0  0

+    4.2717    0.5167   -1.1486 O   0  0  0

+    2.2268   -1.2175   -0.9385 C   0  0  0

+    5.2416    2.1429    0.8379 C   0  0  0

+    1.0571   -2.0714   -0.4451 C   0  0  0

+   -0.0001   -1.2194    0.0003 O   0  0  0

+   -1.0572   -2.0713    0.4463 C   0  0  0

+   -2.2270   -1.2173    0.9392 C   0  0  0

+   -2.7056   -0.3796   -0.1460 O   0  0  0

+   -3.7385    0.4623    0.0576 C   0  0  0

+   -4.2229    1.3100   -1.0407 C   0  0  0

+   -4.2691    0.5202    1.1494 O   0  0  0

+   -5.2426    2.1412   -0.8397 C   0  0  0

+    3.4692    1.9493    0.0000 H   0  0  0

+    2.4686   -2.1740    0.0000 H   0  0  0

+    3.2044   -1.3507    0.0000 H   0  0  0

+    6.1638    1.7924    0.0000 H   0  0  0

+    5.0840    3.1168    0.0000 H   0  0  0

+    0.3734   -2.7827    0.0000 H   0  0  0

+    1.7061   -2.8145    0.0000 H   0  0  0

+   -1.7062   -2.8144    0.0000 H   0  0  0

+   -0.3735   -2.7826    0.0000 H   0  0  0

+   -3.2045   -1.3509    0.0000 H   0  0  0

+   -2.4686   -2.1739    0.0000 H   0  0  0

+   -3.4702    1.9479    0.0000 H   0  0  0

+   -5.0851    3.1152    0.0000 H   0  0  0

+   -6.1648    1.7906    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  1  0

+  7  8  1  0

+  8  9  1  0

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+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13048-33-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 33                          1 V2000

+    5.5352   -0.0583   -0.0009 C   0  0  0

+    4.3000    0.4815   -0.0002 O   0  0  0

+    6.7180    0.8136   -0.0001 C   0  0  0

+    5.6705   -1.2661    0.0027 O   0  0  0

+    3.1312   -0.3800   -0.0011 C   0  0  0

+    7.9375    0.2807   -0.0008 C   0  0  0

+    1.8648    0.4785    0.0000 C   0  0  0

+    0.6332   -0.4293   -0.0009 C   0  0  0

+   -0.6332    0.4293    0.0002 C   0  0  0

+   -1.8648   -0.4785   -0.0008 C   0  0  0

+   -3.1312    0.3800    0.0003 C   0  0  0

+   -4.3000   -0.4815   -0.0006 O   0  0  0

+   -5.5352    0.0583    0.0002 C   0  0  0

+   -6.7180   -0.8136   -0.0007 C   0  0  0

+   -5.6705    1.2661    0.0015 O   0  0  0

+   -7.9375   -0.2807    0.0000 C   0  0  0

+    6.5967    1.8958    0.0000 H   0  0  0

+    2.4222   -1.2065    0.0000 H   0  0  0

+    3.8723   -1.1779    0.0000 H   0  0  0

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+    1.1237    1.2764    0.0000 H   0  0  0

+   -0.0759   -1.2558    0.0000 H   0  0  0

+    1.3743   -1.2272    0.0000 H   0  0  0

+    0.0759    1.2558    0.0000 H   0  0  0

+   -1.3743    1.2272    0.0000 H   0  0  0

+   -2.5738   -1.3050    0.0000 H   0  0  0

+   -1.1237   -1.2764    0.0000 H   0  0  0

+   -2.4222    1.2065    0.0000 H   0  0  0

+   -3.8723    1.1779    0.0000 H   0  0  0

+   -6.5967   -1.8958    0.0000 H   0  0  0

+   -8.0588    0.8015    0.0000 H   0  0  0

+   -8.8141   -0.9269    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  1  0

+  7  8  1  0

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+ 10 29  1  0

+ 11 30  1  0

+ 11 31  1  0

+ 14 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+191-24-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 39                          1 V2000

+    0.7053   -0.8693   -0.0023 C   0  0  0

+   -0.7053   -0.8693   -0.0019 C   0  0  0

+    1.4216    0.3469   -0.0016 C   0  0  0

+    1.4043   -2.0948    0.0025 C   0  0  0

+   -1.4216    0.3469   -0.0008 C   0  0  0

+   -1.4043   -2.0947   -0.0022 C   0  0  0

+    0.7366    1.5817   -0.0005 C   0  0  0

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+   -2.8175   -2.0870   -0.0013 C   0  0  0

+    1.4658    2.7635    0.0007 C   0  0  0

+    3.5075   -0.9227   -0.0025 C   0  0  0

+    3.5360    1.5326   -0.0007 C   0  0  0

+   -1.4657    2.7636    0.0014 C   0  0  0

+   -3.5075   -0.9227   -0.0007 C   0  0  0

+   -3.5360    1.5326    0.0011 C   0  0  0

+    2.8512    2.7282    0.0007 C   0  0  0

+   -2.8512    2.7282    0.0023 C   0  0  0

+    1.2004   -4.2210    0.0000 H   0  0  0

+    3.3438   -3.0048    0.0000 H   0  0  0

+   -1.2006   -4.2209    0.0000 H   0  0  0

+   -3.3438   -3.0048    0.0000 H   0  0  0

+    0.9621    3.6938    0.0000 H   0  0  0

+    4.5653   -0.9432    0.0000 H   0  0  0

+    4.5939    1.5301    0.0000 H   0  0  0

+   -0.9620    3.6939    0.0000 H   0  0  0

+   -4.5653   -0.9432    0.0000 H   0  0  0

+   -4.5939    1.5301    0.0000 H   0  0  0

+    3.3934    3.6367    0.0000 H   0  0  0

+   -3.3934    3.6366    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

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+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+141-46-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.5918   -0.6248   -0.0757 C   0  0  0

+   -0.6474    0.0412    0.4644 C   0  0  0

+    1.6758    0.3062   -0.0657 O   0  0  0

+   -1.6340    0.1318   -0.2261 O   0  0  0

+   -0.0177   -1.4861    0.0000 H   0  0  0

+    1.3720   -1.3351    0.0000 H   0  0  0

+   -0.3433    1.0515    0.0000 H   0  0  0

+    2.4762    0.9937    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  2  0

+  1  5  1  0

+  1  6  1  0

+  2  7  1  0

+  3  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6623-66-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.0336    0.0007    0.1118 C   0  0  0

+   -1.2287   -0.7640    0.0888 C   0  0  0

+   -0.0251    1.3954    0.2622 C   0  0  0

+    1.2657   -0.6337   -0.0177 C   0  0  0

+   -2.4327   -0.0348   -0.0372 C   0  0  0

+   -1.2683   -2.1476    0.1854 C   0  0  0

+   -1.2260    2.0154    0.3926 O   0  0  0

+    1.1506    2.1300    0.2795 C   0  0  0

+    2.4253    0.1132    0.0038 C   0  0  0

+   -2.3330    1.4338   -0.1326 C   0  0  0

+   -3.6500   -0.7046   -0.0662 C   0  0  0

+   -2.4869   -2.7969    0.1559 C   0  0  0

+    2.3670    1.4891    0.1529 C   0  0  0

+    3.7373   -0.5583   -0.1332 N   0  3  0

+   -3.2063    2.0951   -0.6602 O   0  0  0

+   -3.6683   -2.0815    0.0304 C   0  0  0

+    4.7627    0.0987   -0.1145 O   0  0  0

+    3.7915   -1.7680   -0.2647 O   0  5  0

+    1.3158   -1.6682    0.0000 H   0  0  0

+   -0.3880   -2.6933    0.0000 H   0  0  0

+    1.1125    3.1650    0.0000 H   0  0  0

+   -4.5381   -0.1716    0.0000 H   0  0  0

+   -2.5153   -3.8322    0.0000 H   0  0  0

+    3.2422    2.0429    0.0000 H   0  0  0

+   -4.5740   -2.5840    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  2  0

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+  3  7  1  0

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+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

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+  8 13  1  0

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+ 10 15  2  0

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+ 14 17  2  0

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+  7 10  1  0

+  9 13  2  0

+ 12 16  1  0

+  4 19  1  0

+  6 20  1  0

+  8 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68-12-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.5188    0.0014   -0.0018 N   0  0  0

+   -0.6539   -0.6628   -0.0012 C   0  0  0

+    0.5309    1.4664    0.0003 C   0  0  0

+    1.7815   -0.7415    0.0015 C   0  0  0

+   -1.6992   -0.0478    0.0011 O   0  0  0

+   -0.6626   -1.7176    0.0000 H   0  0  0

+    1.5857    1.4577    0.0000 H   0  0  0

+    0.5396    2.5212    0.0000 H   0  0  0

+   -0.5239    1.4751    0.0000 H   0  0  0

+    1.2466   -1.6506    0.0000 H   0  0  0

+    2.6906   -1.2764    0.0000 H   0  0  0

+    2.3164    0.1676    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+101489-25-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 46                          1 V2000

+    1.6918    0.2746    0.1237 C   0  0  0

+    0.3481    0.0177   -0.1298 C   0  0  0

+    2.4509    1.5806    0.2396 C   0  0  1

+    2.6018   -0.7523    0.3172 C   0  0  0

+   -0.0768   -1.3210   -0.1361 C   0  0  0

+   -0.4654    1.0492   -0.3814 O   0  0  0

+    3.7834    1.1181    0.9007 C   0  0  1

+    2.8757    2.0338   -1.1726 C   0  0  0

+    3.8554   -0.2671    0.5282 O   0  0  0

+    2.1679   -2.0803    0.2703 C   0  0  0

+    0.8367   -2.3657    0.0406 C   0  0  0

+   -1.5178   -1.5912   -0.3082 C   0  0  0

+   -1.7701    0.8611   -0.1517 C   0  0  0

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+   -2.3771   -0.4015   -0.1185 C   0  0  0

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+   -2.5788    1.9844    0.0663 C   0  0  0

+    1.5669   -4.4739    0.2013 C   0  0  0

+   -3.7523   -0.5382    0.0919 C   0  0  0

+   -3.9340    1.8418    0.2880 C   0  0  0

+   -2.0235    3.2266    0.0599 O   0  0  0

+   -4.5273    0.5906    0.2980 C   0  0  0

+   -4.3243   -1.7696    0.0936 O   0  0  0

+   -3.0826    4.1537    0.3067 C   0  0  0

+    1.6224    2.1972    0.0000 H   0  0  0

+    3.6426    2.1412    0.0000 H   0  0  0

+    3.2340    3.0024    0.0000 H   0  0  0

+    1.9972    2.5768    0.0000 H   0  0  0

+    2.8590   -2.8478    0.0000 H   0  0  0

+    3.8203    0.9417    0.0000 H   0  0  0

+    4.9241    0.9050    0.0000 H   0  0  0

+    0.9678   -5.3152    0.0000 H   0  0  0

+    2.4082   -5.0730    0.0000 H   0  0  0

+    2.1660   -3.6326    0.0000 H   0  0  0

+   -4.5311    2.6845    0.0000 H   0  0  0

+   -5.5568    0.5086    0.0000 H   0  0  0

+   -4.7594   -2.7063    0.0000 H   0  0  0

+   -2.4024    4.9308    0.0000 H   0  0  0

+   -3.8597    4.8339    0.0000 H   0  0  0

+   -3.7628    3.3766    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+ 19 22  2  0

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+ 21 25  1  0

+ 23 26  1  0

+  7  9  1  0

+ 10 11  2  0

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+ 22 37  1  0

+ 24 38  1  0

+ 25 39  1  0

+ 26 40  1  0

+ 26 41  1  0

+ 26 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6312-87-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    1.6962    0.0582    1.5704 O   0  0  0

+    0.4877   -0.0769    0.9627 C   0  0  0

+    2.6310    0.0833    0.5845 C   0  0  0

+   -0.0268   -1.3414    0.7158 C   0  0  0

+   -0.2336    1.0501    0.5948 C   0  0  0

+    3.0101    1.2911    0.0169 C   0  0  0

+    3.2123   -1.0988    0.1476 C   0  0  0

+   -1.2546   -1.4793    0.0989 C   0  0  0

+   -1.4611    0.9135   -0.0220 C   0  0  0

+    3.9610    1.3139   -0.9851 C   0  0  0

+    4.1625   -1.0704   -0.8544 C   0  0  0

+   -1.9742   -0.3521   -0.2742 C   0  0  0

+    4.5347    0.1344   -1.4221 C   0  0  0

+   -3.2198   -0.4914   -0.9000 N   0  0  0

+   -4.3053    0.1183   -0.3836 C   0  0  0

+   -5.6174    0.0747   -1.1236 C   0  0  0

+   -4.2261    0.7021    0.6766 O   0  0  0

+    0.5424   -2.0931    0.0000 H   0  0  0

+    0.1725    1.9010    0.0000 H   0  0  0

+    2.4430    2.0444    0.0000 H   0  0  0

+    2.7260   -1.9066    0.0000 H   0  0  0

+   -1.6608   -2.3302    0.0000 H   0  0  0

+   -2.0304    1.6651    0.0000 H   0  0  0

+    4.4515    2.1192    0.0000 H   0  0  0

+    4.7335   -1.8207    0.0000 H   0  0  0

+    5.4748    0.2065    0.0000 H   0  0  0

+   -3.4073   -1.4154    0.0000 H   0  0  0

+   -5.6487    1.0171    0.0000 H   0  0  0

+   -6.5598    0.0434    0.0000 H   0  0  0

+   -5.5861   -0.8677    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

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+ 13 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+87625-62-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 61                          1 V2000

+    3.0244   -1.1390   -0.7134 C   0  0  0

+    2.8491   -0.8814    0.7853 C   0  0  1

+    4.3738   -0.8056   -1.3452 C   0  0  0

+    3.9640   -2.2657   -1.1390 C   0  0  0

+    1.7808   -0.9087   -1.5303 C   0  0  0

+    2.1121    0.4367    0.9794 C   0  0  2

+    2.0371   -2.0185    1.4087 C   0  0  0

+    4.1317   -0.8086    1.4111 O   0  0  0

+    0.7875   -0.2210   -1.0592 C   0  0  0

+    1.6892   -1.4867   -2.9190 C   0  0  0

+    0.7351    0.4113    0.2955 C   0  0  1

+    2.8613    1.5750    0.3222 C   0  0  0

+   -0.2461   -0.2072    1.1302 O   0  0  0

+    0.4401    1.9249    0.1023 C   0  0  0

+    1.8207    2.5258   -0.2367 C   0  0  1

+    4.0603    1.7024    0.2558 O   0  0  0

+   -1.4572   -0.2610    0.3737 C   0  0  2

+    1.9623    3.8912    0.4389 C   0  0  0

+   -2.2141    0.9260    0.6030 O   0  0  0

+   -2.2709   -1.4850    0.7998 C   0  0  1

+   -3.3163    0.9167   -0.3023 C   0  0  1

+   -3.5495   -1.5528   -0.0430 C   0  0  2

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+   -4.0473    2.2588   -0.2296 C   0  0  0

+   -4.3907   -2.5972    0.4508 O   0  0  0

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+    0.9382    3.9974    0.0000 H   0  0  0

+   -2.7812   -0.5908    0.0000 H   0  0  0

+   -2.8820   -0.0167    0.0000 H   0  0  0

+   -3.0806   -2.4694    0.0000 H   0  0  0

+   -0.9346   -3.5300    0.0000 H   0  0  0

+   -4.7077    0.7265    0.0000 H   0  0  0

+   -4.7563    3.0053    0.0000 H   0  0  0

+   -4.8797    1.6529    0.0000 H   0  0  0

+   -5.0365   -3.3990    0.0000 H   0  0  0

+   -6.4240   -0.1890    0.0000 H   0  0  0

+   -2.5692    4.0837    0.0000 H   0  0  0

+  1  2  1  0

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+ 25 55  1  0

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+ 27 57  1  0

+ 28 58  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7144-65-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+    0.9568   -1.0596    0.0688 C   0  0  0

+   -0.4295   -0.9248   -0.0513 C   0  0  0

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+    1.5167   -2.3263    0.2185 C   0  0  0

+   -0.9849    0.3068   -0.1929 O   0  0  0

+   -1.2351   -2.0521   -0.0257 C   0  0  0

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+    1.6659    1.1423    0.9989 C   0  0  0

+    0.7023   -3.4401    0.2476 C   0  0  0

+   -2.3976    0.1143   -0.2890 C   0  0  0

+   -0.6689   -3.3044    0.1180 C   0  0  0

+    3.6117    1.3949   -0.9603 C   0  0  0

+    2.4783    2.2579    0.9698 C   0  0  0

+   -3.0873    1.4703   -0.4511 C   0  0  0

+    3.4508    2.3832   -0.0056 C   0  0  0

+   -4.5998    1.2642   -0.5540 C   0  0  0

+   -3.9665    1.6926    0.6532 O   0  0  0

+    2.5456   -2.4374    0.0000 H   0  0  0

+   -2.2650   -1.9509    0.0000 H   0  0  0

+    3.3384   -0.6116    0.0000 H   0  0  0

+    0.6595    1.3832    0.0000 H   0  0  0

+    1.1246   -4.3848    0.0000 H   0  0  0

+   -3.3665   -0.2491    0.0000 H   0  0  0

+   -2.1445   -0.8891    0.0000 H   0  0  0

+   -1.2722   -4.1452    0.0000 H   0  0  0

+    4.6189    1.1575    0.0000 H   0  0  0

+    1.9509    3.1483    0.0000 H   0  0  0

+   -2.4415    2.2789    0.0000 H   0  0  0

+    4.0693    3.2128    0.0000 H   0  0  0

+   -5.4506    1.8532    0.0000 H   0  0  0

+   -4.8408    0.2578    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+77109-49-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+   -2.3439   -0.1138   -0.4436 C   0  0  1

+   -3.3343   -1.2423   -0.3140 C   0  0  0

+   -2.6307    0.9063    0.5679 N   0  0  0

+   -0.9269   -0.6527   -0.2370 C   0  0  0

+   -3.4151   -1.9359    0.8323 O   0  0  0

+   -4.0557   -1.5225   -1.2419 O   0  0  0

+   -3.4769    1.9165    0.2852 C   0  0  0

+    0.2653    0.7056   -0.3930 S   0  0  0

+   -4.3694   -3.0232    0.9572 C   0  0  0

+   -3.7719    2.9659    1.3257 C   0  0  0

+   -4.0008    1.9811   -0.8067 O   0  0  0

+    1.8120   -0.1988   -0.1098 C   0  0  0

+    2.9926    0.7705   -0.1958 C   0  0  0

+    4.6690   -0.2096    0.1111 Br  0  0  0

+   -1.5432    0.6184    0.0000 H   0  0  0

+   -1.6712    1.4128    0.0000 H   0  0  0

+   -1.4302   -1.6139    0.0000 H   0  0  0

+   -0.0322   -1.2666    0.0000 H   0  0  0

+   -5.1849   -2.3075    0.0000 H   0  0  0

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+   -3.5539   -3.7389    0.0000 H   0  0  0

+   -2.7274    3.2595    0.0000 H   0  0  0

+   -4.0655    4.0104    0.0000 H   0  0  0

+   -4.8164    2.6723    0.0000 H   0  0  0

+    1.1578   -1.0644    0.0000 H   0  0  0

+    2.5945   -0.9504    0.0000 H   0  0  0

+    3.6468    1.6361    0.0000 H   0  0  0

+    2.2101    1.5221    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

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+ 12 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78400-41-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 44                          1 V2000

+    0.2662   -0.9614    0.1411 C   0  0  0

+    1.1963   -2.1475    0.2386 C   0  0  0

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+   -1.0769   -1.1727    0.1265 C   0  0  0

+    2.7084   -1.8817    0.2403 C   0  0  0

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+   -3.2749   -0.3732    0.0343 C   0  0  0

+   -3.4007   -1.8749    0.1193 C   0  0  0

+    4.5310   -0.1774    0.1375 C   0  0  0

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+  1  2  1  0

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+  5  6  1  0

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+ 20 35  1  0

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+ 22 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+926-06-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.8788    0.0000   -0.0835 S   0  0  0

+   -0.3806    0.0003    0.7711 O   0  0  0

+    2.2125    0.0006    1.1460 C   0  0  0

+    0.7962   -1.2438   -0.7657 O   0  0  0

+    0.7960    1.2431   -0.7669 O   0  0  0

+   -1.4906   -0.0001   -0.1289 C   0  0  0

+   -2.3410   -1.2492    0.1106 C   0  0  0

+   -2.3409    1.2493    0.1096 C   0  0  0

+    2.2129   -0.9439    0.0000 H   0  0  0

+    3.1571    0.0010    0.0000 H   0  0  0

+    2.2121    0.9451    0.0000 H   0  0  0

+   -1.0488   -0.8350    0.0000 H   0  0  0

+   -3.1218   -0.7176    0.0000 H   0  0  0

+   -2.8726   -2.0300    0.0000 H   0  0  0

+   -1.5602   -1.7808    0.0000 H   0  0  0

+   -1.5600    1.7807    0.0000 H   0  0  0

+   -2.8723    2.0302    0.0000 H   0  0  0

+   -3.1218    0.7179    0.0000 H   0  0  0

+  1  2  1  0

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+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+28553-12-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 72 72                          1 V2000

+    0.7250   -3.1704   -0.1141 C   0  0  0

+   -0.6310   -2.9576    0.1984 C   0  0  0

+    1.5259   -2.0889   -0.7263 C   0  0  0

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+   -1.2633   -1.6514   -0.0846 C   0  0  0

+   -1.3732   -3.9848    0.7751 C   0  0  0

+    2.6508   -1.6594   -0.1226 O   0  0  0

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+    0.5577   -5.4102    0.7399 C   0  0  0

+   -2.5875   -1.4897    0.1019 O   0  0  0

+   -0.5887   -0.7243   -0.4852 O   0  0  0

+   -0.7778   -5.2044    1.0374 C   0  0  0

+    3.4373   -0.5972   -0.7238 C   0  0  0

+   -3.2084   -0.2069   -0.1760 C   0  0  0

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+ 30 71  1  0

+ 30 72  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+17455-13-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 42                          1 V2000

+   -0.1979   -3.6252   -0.2275 C   0  0  0

+   -1.6148   -3.2545    0.2153 C   0  0  0

+    0.7239   -2.6453    0.2554 O   0  0  0

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+    2.6409   -0.6927   -0.2324 O   0  0  0

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+    3.6361    0.2328    0.2091 C   0  0  0

+   -3.0485    1.9878   -0.2156 C   0  0  0

+    3.2468    1.6468   -0.2268 C   0  0  0

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+    1.9234    1.9377    0.2272 O   0  0  0

+   -0.7193    2.6323   -0.2277 O   0  0  0

+    1.6145    3.2595   -0.2195 C   0  0  0

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+  1  2  1  0

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+ 17 39  1  0

+ 17 40  1  0

+ 18 41  1  0

+ 18 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99-97-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -0.6590    0.0001   -0.0012 C   0  0  0

+   -2.0557    0.0000   -0.0007 N   0  0  0

+    0.0370    1.2020    0.0004 C   0  0  0

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+   -2.7882   -1.2687   -0.0024 C   0  0  0

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+    2.1080    0.0001   -0.0012 C   0  0  0

+    3.6150    0.0001   -0.0018 C   0  0  0

+   -0.4821    2.1053    0.0000 H   0  0  0

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+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5579-05-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+   -2.8280    0.9424    0.1043 O   0  0  0

+   -3.6928   -0.0796   -0.0420 C   0  0  0

+   -1.4893    0.7086    0.0808 C   0  0  0

+   -5.0160    0.1312    0.1039 N   0  0  0

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+ 16 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+60032-80-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 47                          1 V2000

+    0.1566    0.1504   -0.0038 C   0  0  0

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+    3.2428   -2.5121    0.0000 H   0  0  0

+   -4.3990    3.4664    0.0000 H   0  0  0

+   -1.3585   -4.8604    0.0000 H   0  0  0

+   -0.2670   -4.0153    0.0000 H   0  0  0

+   -4.5116   -2.4628    0.0000 H   0  0  0

+   -4.2220   -3.7492    0.0000 H   0  0  0

+   -2.5974    5.0883    0.0000 H   0  0  0

+    4.4721    2.2058    0.0000 H   0  0  0

+    5.5555   -1.8447    0.0000 H   0  0  0

+   -3.6714   -4.4017    0.0000 H   0  0  0

+   -2.4634   -4.9172    0.0000 H   0  0  0

+    6.1597    0.5014    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

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+  7 14  1  0

+  8 15  1  0

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+  5  7  2  0

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+ 21 38  1  0

+ 22 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+ 24 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4176-53-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    1.0704   -0.3939   -0.0016 C   0  0  0

+   -0.3811   -0.6001   -0.0011 C   0  0  0

+    1.5683    0.9286   -0.0008 C   0  0  0

+    1.9613   -1.4688    0.0031 C   0  0  0

+   -1.2263    0.5314    0.0001 C   0  0  0

+   -0.9352   -1.8818   -0.0015 C   0  0  0

+    0.6685    2.0194    0.0009 C   0  0  0

+    2.9549    1.1370   -0.0012 C   0  0  0

+    3.3066   -1.2327    0.0030 C   0  0  0

+   -0.6669    1.8286    0.0004 C   0  0  0

+   -2.6226    0.3467    0.0005 C   0  0  0

+   -2.3023   -2.0384   -0.0006 C   0  0  0

+    3.8003    0.0666   -0.0023 C   0  0  0

+   -3.1424   -0.9331   -0.0003 C   0  0  0

+   -3.4750    1.4491    0.0012 N   0  0  0

+    1.5998   -2.4515    0.0000 H   0  0  0

+   -0.3112   -2.7227    0.0000 H   0  0  0

+    1.0467    2.9958    0.0000 H   0  0  0

+    3.3399    2.1107    0.0000 H   0  0  0

+    3.9737   -2.0398    0.0000 H   0  0  0

+   -1.3029    2.6604    0.0000 H   0  0  0

+   -2.7133   -3.0014    0.0000 H   0  0  0

+    4.8352    0.2259    0.0000 H   0  0  0

+   -4.1804   -1.0710    0.0000 H   0  0  0

+   -3.0779    2.4180    0.0000 H   0  0  0

+   -4.5126    1.3086    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  4  9  2  0

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+  7 18  1  0

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+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+61477-94-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 58                          1 V2000

+   -2.1695    1.2944   -0.6405 C   0  0  0

+   -3.3217    2.2540   -0.4904 C   0  0  0

+   -1.0486    1.7077    0.2781 C   0  0  0

+   -2.6317   -0.1183   -0.2776 C   0  0  0

+   -1.7081    1.3119   -1.9929 O   0  0  0

+   -4.1237    2.5464   -1.5774 C   0  0  0

+   -3.5800    2.8376    0.7361 C   0  0  0

+   -0.1359    2.6563   -0.1421 C   0  0  0

+   -0.9532    1.1637    1.4757 N   0  0  0

+   -1.4292   -1.0643   -0.2785 C   0  0  0

+   -5.1808    3.4268   -1.4396 C   0  0  0

+   -4.6367    3.7177    0.8738 C   0  0  0

+    0.8915    3.0300    0.7110 C   0  0  0

+    0.0102    1.4948    2.3129 C   0  0  0

+   -1.8914   -2.4769    0.0844 C   0  0  0

+   -5.4355    4.0145   -0.2149 C   0  0  0

+    0.9623    2.4326    1.9599 C   0  0  0

+   -0.7606   -3.4073   -0.0327 N   0  0  0

+   -0.5920   -4.0335    1.2830 C   0  0  1

+   -1.1753   -4.4592   -0.9669 C   0  0  2

+    0.5704   -5.0272    1.2380 C   0  0  0

+   -0.3004   -2.9545    2.3277 C   0  0  0

+   -0.0450   -5.4765   -1.1358 C   0  0  0

+   -1.5062   -3.8347   -2.3239 C   0  0  0

+    0.2545   -6.1262    0.2187 C   0  0  0

+   13.8189    1.7035   -0.5300 Cl  0  0  0

+   -3.4015    0.2375    0.0000 H   0  0  0

+   -3.0748   -0.8414    0.0000 H   0  0  0

+   -0.8607    1.3440    0.0000 H   0  0  0

+   -4.5466    1.8113    0.0000 H   0  0  0

+   -2.9031    3.3484    0.0000 H   0  0  0

+   -0.5983    3.3671    0.0000 H   0  0  0

+   -0.6594   -1.4201    0.0000 H   0  0  0

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+   -2.6585   -2.1155    0.0000 H   0  0  0

+   -2.3450   -3.1934    0.0000 H   0  0  0

+   -6.0509    4.5980    0.0000 H   0  0  0

+    1.7625    2.1518    0.0000 H   0  0  0

+   -1.3090   -4.4863    0.0000 H   0  0  0

+   -1.8439   -4.9809    0.0000 H   0  0  0

+    1.3439   -5.3748    0.0000 H   0  0  0

+    1.0243   -4.3109    0.0000 H   0  0  0

+    0.5183   -3.1757    0.0000 H   0  0  0

+   -0.0792   -2.1358    0.0000 H   0  0  0

+   -1.1191   -2.7333    0.0000 H   0  0  0

+    0.8022   -5.4395    0.0000 H   0  0  0

+    0.2415   -4.6783    0.0000 H   0  0  0

+   -0.7569   -3.4377    0.0000 H   0  0  0

+   -1.9032   -3.0854    0.0000 H   0  0  0

+   -2.2555   -4.2317    0.0000 H   0  0  0

+   -0.3840   -6.6843    0.0000 H   0  0  0

+    0.9702   -6.5811    0.0000 H   0  0  0

+   14.6669    1.7035    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+ 12 16  1  0

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+ 23 25  1  0

+  4 27  1  0

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+ 24 52  1  0

+ 24 53  1  0

+ 24 54  1  0

+ 25 55  1  0

+ 25 56  1  0

+ 26 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84-69-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 42                          1 V2000

+    0.7011   -1.4262   -0.2679 C   0  0  0

+   -0.6494   -1.2462    0.0863 C   0  0  0

+    1.5125   -0.2740   -0.7152 C   0  0  0

+    1.2696   -2.6948   -0.1890 C   0  0  0

+   -1.2653    0.0958    0.0125 C   0  0  0

+   -1.4018   -2.3400    0.5063 C   0  0  0

+    2.6479    0.0436   -0.0636 O   0  0  0

+    1.1554    0.3860   -1.6701 O   0  0  0

+    0.5085   -3.7679    0.2352 C   0  0  0

+   -2.5857    0.2441    0.2342 O   0  0  0

+   -0.5807    1.0646   -0.2481 O   0  0  0

+   -0.8218   -3.5929    0.5733 C   0  0  0

+    3.4448    1.1751   -0.5028 C   0  0  0

+   -3.1905    1.5621    0.1616 C   0  0  0

+    4.6715    1.3162    0.4005 C   0  0  0

+   -4.6887    1.4524    0.4519 C   0  0  0

+    5.5112    2.5085   -0.0623 C   0  0  0

+    4.2184    1.5415    1.8444 C   0  0  0

+   -5.3260    2.8412    0.3754 C   0  0  0

+   -5.3425    0.5336   -0.5822 C   0  0  0

+    2.2788   -2.7938    0.0000 H   0  0  0

+   -2.4123   -2.2544    0.0000 H   0  0  0

+    0.9142   -4.6973    0.0000 H   0  0  0

+   -1.4225   -4.4099    0.0000 H   0  0  0

+    3.5744    2.1809    0.0000 H   0  0  0

+    2.4997    1.5426    0.0000 H   0  0  0

+   -2.2251    1.8726    0.0000 H   0  0  0

+   -3.3841    2.5575    0.0000 H   0  0  0

+    5.1893    0.4443    0.0000 H   0  0  0

+   -4.1912    0.5687    0.0000 H   0  0  0

+    6.3403    1.9246    0.0000 H   0  0  0

+    6.0951    3.3376    0.0000 H   0  0  0

+    4.6821    3.0924    0.0000 H   0  0  0

+    4.6699    2.4495    0.0000 H   0  0  0

+    3.3104    1.9930    0.0000 H   0  0  0

+    3.7669    0.6335    0.0000 H   0  0  0

+   -4.4043    3.2641    0.0000 H   0  0  0

+   -5.7489    3.7629    0.0000 H   0  0  0

+   -6.2477    2.4183    0.0000 H   0  0  0

+   -6.1687    1.1215    0.0000 H   0  0  0

+   -5.9304   -0.2926    0.0000 H   0  0  0

+   -4.5163   -0.0543    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 19 37  1  0

+ 19 38  1  0

+ 19 39  1  0

+ 20 40  1  0

+ 20 41  1  0

+ 20 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5412-25-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    0.0003   -0.3442   -0.9718 P   0  0  0

+   -1.3081    0.0888   -0.1395 O   0  0  0

+    1.3087   -0.1507   -0.0539 O   0  0  0

+   -0.1269   -1.8894   -1.4059 O   0  0  0

+    0.1172    0.5001   -2.1817 O   0  0  0

+   -2.4299   -0.1046   -1.0033 C   0  0  0

+    2.4305   -0.5495   -0.8443 C   0  0  0

+   -3.7128    0.2906   -0.2693 C   0  0  0

+    3.7135   -0.3891   -0.0263 C   0  0  0

+   -4.9139    0.0835   -1.1942 C   0  0  0

+   -3.9207   -0.8267    1.3349 Br  0  0  0

+    4.9145   -0.8161   -0.8726 C   0  0  0

+    3.9215    1.4925    0.5043 Br  0  0  0

+   -6.5625    0.5914   -0.2510 Br  0  0  0

+    6.5631   -0.6100    0.1784 Br  0  0  0

+   -0.2074   -2.8670    0.0000 H   0  0  0

+   -3.0358   -0.8759    0.0000 H   0  0  0

+   -1.9275   -0.9470    0.0000 H   0  0  0

+    1.7913   -1.2934    0.0000 H   0  0  0

+    2.8944   -1.4137    0.0000 H   0  0  0

+   -3.6500    1.2694    0.0000 H   0  0  0

+    3.6072   -1.3642    0.0000 H   0  0  0

+   -5.5199   -0.6878    0.0000 H   0  0  0

+   -4.4114   -0.7589    0.0000 H   0  0  0

+    4.2752   -1.5600    0.0000 H   0  0  0

+    5.3784   -1.6803    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  7 19  1  0

+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+620-88-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -0.2896   -1.0981    0.0063 C   0  0  0

+   -1.5556   -1.5920    0.0031 O   0  0  0

+    0.3263   -0.7729    1.2061 C   0  0  0

+    0.3914   -0.9235   -1.1902 C   0  0  0

+   -2.3942   -0.5230   -0.0100 C   0  0  0

+    1.6134   -0.2709    1.2066 C   0  0  0

+    1.6780   -0.4213   -1.1841 C   0  0  0

+   -3.7613   -0.7104    0.1343 C   0  0  0

+   -1.8842    0.7588   -0.1619 C   0  0  0

+    2.2876   -0.0925    0.0129 C   0  0  0

+   -4.6118    0.3783    0.1206 C   0  0  0

+   -2.7389    1.8437   -0.1749 C   0  0  0

+    3.6664    0.4460    0.0164 N   0  3  0

+   -4.1017    1.6536   -0.0366 C   0  0  0

+    4.2613    0.6036   -1.0347 O   0  0  0

+    4.2060    0.7316    1.0704 O   0  5  0

+   -0.1021    0.1640    0.0000 H   0  0  0

+    0.7072   -1.9041    0.0000 H   0  0  0

+    1.2940    0.7085    0.0000 H   0  0  0

+    2.1106   -1.3562    0.0000 H   0  0  0

+   -4.1488   -1.6649    0.0000 H   0  0  0

+   -0.8648    0.9069    0.0000 H   0  0  0

+   -5.6317    0.2332    0.0000 H   0  0  0

+   -2.3544    2.7994    0.0000 H   0  0  0

+   -4.7369    2.4646    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  2  0

+  5  9  1  0

+  6 10  2  0

+  8 11  1  0

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+  7 10  1  0

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+  3 17  1  0

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+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+133591-38-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    1.3202   -0.4450   -0.0023 C   0  0  0

+   -0.0607    0.0720   -0.0014 C   0  0  0

+    2.1644    0.6753   -0.0008 C   0  0  0

+    1.8638   -1.7275    0.0007 C   0  0  0

+    0.0383    1.4712    0.0007 C   0  0  0

+   -1.3128   -0.5384   -0.0017 C   0  0  0

+    1.3786    1.8138    0.0011 N   0  0  0

+    3.5437    0.4894   -0.0008 C   0  0  0

+    3.2321   -1.8913   -0.0008 C   0  0  0

+    0.9584   -2.9321    0.0061 C   0  0  0

+   -1.1240    2.2367    0.0016 C   0  0  0

+   -2.4523    0.2366    0.0000 C   0  0  0

+    4.0680   -0.7850   -0.0020 C   0  0  0

+    4.4643    1.6825    0.0009 C   0  0  0

+   -2.3563    1.6198    0.0005 C   0  0  0

+   -3.7838   -0.4101   -0.0004 N   0  3  0

+   -4.7924    0.2727    0.0011 O   0  0  0

+   -3.8708   -1.6250   -0.0022 O   0  5  0

+   -1.3876   -1.5776    0.0000 H   0  0  0

+    1.7439    2.7895    0.0000 H   0  0  0

+    3.6400   -2.8500    0.0000 H   0  0  0

+    0.1255   -2.3061    0.0000 H   0  0  0

+    0.3324   -3.7650    0.0000 H   0  0  0

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+   -1.0624    3.2768    0.0000 H   0  0  0

+    5.1013   -0.9184    0.0000 H   0  0  0

+    5.2892    1.0460    0.0000 H   0  0  0

+    5.1008    2.5074    0.0000 H   0  0  0

+    3.6394    2.3190    0.0000 H   0  0  0

+   -3.2232    2.1977    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  8 13  2  0

+  8 14  1  0

+ 11 15  2  0

+ 12 16  1  0

+ 16 17  2  0

+ 16 18  1  0

+  5  7  1  0

+  9 13  1  0

+ 12 15  1  0

+  6 19  1  0

+  7 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+39179-91-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -0.8291   -0.5088   -0.0032 C   0  0  0

+   -1.8715   -1.4273   -0.0012 C   0  0  0

+   -1.1069    0.8521   -0.0031 C   0  0  0

+    0.4951   -0.9528    0.0004 N   0  0  0

+   -3.1795   -0.9849    0.0009 C   0  0  0

+   -2.4176    1.2878   -0.0009 C   0  0  0

+    1.5930    0.0172   -0.0017 C   0  0  0

+   -3.4526    0.3710    0.0011 C   0  0  0

+    2.9303   -0.7261    0.0030 C   0  0  0

+   -4.8814    0.8501    0.0034 C   0  0  0

+    4.2815    0.4677    0.0004 Cl  0  0  0

+   -1.6665   -2.4489    0.0000 H   0  0  0

+   -0.3274    1.5436    0.0000 H   0  0  0

+    0.7022   -1.9740    0.0000 H   0  0  0

+   -3.9617   -1.6733    0.0000 H   0  0  0

+   -2.6266    2.3086    0.0000 H   0  0  0

+    2.1989    0.8649    0.0000 H   0  0  0

+    0.8192    0.7151    0.0000 H   0  0  0

+    2.3244   -1.5738    0.0000 H   0  0  0

+    3.7041   -1.4240    0.0000 H   0  0  0

+   -4.5501    1.8380    0.0000 H   0  0  0

+   -5.8693    1.1814    0.0000 H   0  0  0

+   -5.2127   -0.1378    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+  6  8  2  0

+  2 12  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6610-08-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -0.7417    0.6290   -0.0030 C   0  0  0

+   -0.9560   -0.7737   -0.0006 C   0  0  0

+    0.5606    1.1398   -0.0028 C   0  0  0

+   -1.8524    1.4972    0.0002 C   0  0  0

+    0.1401   -1.6627    0.0011 C   0  0  0

+   -2.2702   -1.2652   -0.0004 C   0  0  0

+    1.6488    0.2542   -0.0002 C   0  0  0

+   -3.1119    0.9814    0.0057 C   0  0  0

+    1.4064   -1.1878    0.0004 C   0  0  0

+   -3.3204   -0.3959   -0.0025 C   0  0  0

+    2.8982    0.7253   -0.0004 N   0  0  0

+    3.8402   -0.0468    0.0019 O   0  0  0

+    0.7222    2.1764    0.0000 H   0  0  0

+   -1.7087    2.5365    0.0000 H   0  0  0

+   -0.0284   -2.6982    0.0000 H   0  0  0

+   -2.4444   -2.2998    0.0000 H   0  0  0

+   -3.9367    1.6298    0.0000 H   0  0  0

+    2.2161   -1.8550    0.0000 H   0  0  0

+   -4.3006   -0.7700    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  7 11  1  0

+ 11 12  2  0

+  7  9  1  0

+  8 10  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112-52-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 37                          1 V2000

+   -1.0150   -0.3459   -0.0038 C   0  0  0

+   -2.2835    0.5095    0.0056 C   0  0  0

+    0.2144    0.5648    0.0062 C   0  0  0

+   -3.5128   -0.4013   -0.0044 C   0  0  0

+    1.4829   -0.2906   -0.0032 C   0  0  0

+   -4.7813    0.4541    0.0050 C   0  0  0

+    2.7122    0.6202    0.0068 C   0  0  0

+   -6.0107   -0.4566   -0.0050 C   0  0  0

+    3.9807   -0.2352   -0.0026 C   0  0  0

+   -7.2792    0.3988    0.0044 C   0  0  0

+    5.2101    0.6756    0.0074 C   0  0  0

+   -8.5085   -0.5120   -0.0056 C   0  0  0

+    6.7049   -0.3325   -0.0036 Cl  0  0  0

+   -1.7600   -1.2186    0.0000 H   0  0  0

+   -0.2321   -1.1848    0.0000 H   0  0  0

+   -1.5385    1.3823    0.0000 H   0  0  0

+   -3.0665    1.3484    0.0000 H   0  0  0

+    0.9594    1.4375    0.0000 H   0  0  0

+   -0.5685    1.4037    0.0000 H   0  0  0

+   -4.2578   -1.2741    0.0000 H   0  0  0

+   -2.7298   -1.2402    0.0000 H   0  0  0

+    0.7379   -1.1634    0.0000 H   0  0  0

+    2.2659   -1.1295    0.0000 H   0  0  0

+   -4.0363    1.3268    0.0000 H   0  0  0

+   -5.5642    1.2930    0.0000 H   0  0  0

+    3.4572    1.4930    0.0000 H   0  0  0

+    1.9292    1.4591    0.0000 H   0  0  0

+   -6.7557   -1.3293    0.0000 H   0  0  0

+   -5.2278   -1.2955    0.0000 H   0  0  0

+    3.2357   -1.1079    0.0000 H   0  0  0

+    4.7636   -1.0741    0.0000 H   0  0  0

+   -6.5342    1.2716    0.0000 H   0  0  0

+   -8.0622    1.2377    0.0000 H   0  0  0

+    5.9551    1.5483    0.0000 H   0  0  0

+    4.4272    1.5145    0.0000 H   0  0  0

+   -9.1916    0.4100    0.0000 H   0  0  0

+   -9.4305   -1.1951    0.0000 H   0  0  0

+   -7.8254   -1.4340    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  1  0

+  6  4  1  0

+  7  5  1  0

+  8  6  1  0

+  9  7  1  0

+ 10  8  1  0

+ 11  9  1  0

+ 12 10  1  0

+ 13 11  1  0

+  1 14  1  0

+  1 15  1  0

+  2 16  1  0

+  2 17  1  0

+  3 18  1  0

+  3 19  1  0

+  4 20  1  0

+  4 21  1  0

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+  7 26  1  0

+  7 27  1  0

+  8 28  1  0

+  8 29  1  0

+  9 30  1  0

+  9 31  1  0

+ 10 32  1  0

+ 10 33  1  0

+ 11 34  1  0

+ 11 35  1  0

+ 12 36  1  0

+ 12 37  1  0

+ 12 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+147293-14-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.3657   -0.4040   -0.0014 C   0  0  0

+   -1.0928   -0.3719   -0.0005 C   0  0  0

+    1.0604    0.8104   -0.0009 C   0  0  0

+    1.2795   -1.3931    0.0027 N   0  0  0

+   -1.7475    0.8866    0.0008 C   0  0  0

+   -1.8675   -1.5348   -0.0019 C   0  0  0

+    2.4059    0.4809   -0.0019 N   0  0  0

+    0.3687    2.0227    0.0011 C   0  0  0

+    2.4867   -0.8803   -0.0006 C   0  0  0

+   -0.9896    2.0682    0.0008 C   0  0  0

+   -3.1540    0.9006    0.0016 C   0  0  0

+   -3.1794   -1.4486   -0.0020 N   0  0  0

+    3.5312    1.4190   -0.0018 C   0  0  0

+    3.6590   -1.6070    0.0024 N   0  0  0

+   -3.8198   -0.2881    0.0011 C   0  0  0

+   -1.4074   -2.4663    0.0000 H   0  0  0

+    0.9054    2.9123    0.0000 H   0  0  0

+   -1.4726    2.9881    0.0000 H   0  0  0

+   -3.6749    1.7996    0.0000 H   0  0  0

+    4.1965    0.6210    0.0000 H   0  0  0

+    4.3292    2.0843    0.0000 H   0  0  0

+    2.8659    2.2170    0.0000 H   0  0  0

+    3.6265   -2.6454    0.0000 H   0  0  0

+    4.5746   -1.1160    0.0000 H   0  0  0

+   -4.8587   -0.2848    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  2  0

+  7  9  1  0

+  8 10  1  0

+ 12 15  1  0

+  6 16  1  0

+  8 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+56-55-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -0.3227   -0.0711   -0.0019 C   0  0  0

+   -1.7574   -0.3907   -0.0015 C   0  0  0

+    0.0824    1.3356    0.0004 C   0  0  0

+    0.6301   -1.0765    0.0013 C   0  0  0

+   -2.6980    0.6608    0.0011 C   0  0  0

+   -2.1977   -1.7153   -0.0032 C   0  0  0

+    1.4313    1.6737   -0.0004 C   0  0  0

+   -0.9459    2.3744    0.0030 C   0  0  0

+    1.9876   -0.7424    0.0014 C   0  0  0

+   -2.2529    2.0504    0.0028 C   0  0  0

+   -4.0661    0.3539    0.0015 C   0  0  0

+   -3.5478   -1.9843   -0.0023 C   0  0  0

+    2.3965    0.6643   -0.0033 C   0  0  0

+    2.9840   -1.7389    0.0054 C   0  0  0

+   -4.4732   -0.9484   -0.0007 C   0  0  0

+    3.7728    0.9700   -0.0036 C   0  0  0

+    4.2938   -1.3769    0.0061 C   0  0  0

+    4.6833   -0.0384   -0.0060 C   0  0  0

+    0.3351   -2.0816    0.0000 H   0  0  0

+   -1.5044   -2.5005    0.0000 H   0  0  0

+    1.7219    2.6800    0.0000 H   0  0  0

+   -0.6627    3.3829    0.0000 H   0  0  0

+   -2.9683    2.8154    0.0000 H   0  0  0

+   -4.7757    1.1244    0.0000 H   0  0  0

+   -3.8798   -2.9778    0.0000 H   0  0  0

+    2.7168   -2.7517    0.0000 H   0  0  0

+   -5.4970   -1.1699    0.0000 H   0  0  0

+    4.0912    1.9679    0.0000 H   0  0  0

+    5.0294   -2.1226    0.0000 H   0  0  0

+    5.7042    0.1959    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

+  3  8  2  0

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+  5 10  2  0

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+  8 10  1  0

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+ 17 18  1  0

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+ 12 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13114-72-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -0.0388   -0.3954   -0.0211 N   0  0  0

+   -1.2916    0.2296    0.0038 C   0  0  0

+    1.1291    0.3772   -0.0283 C   0  0  0

+    0.0431   -1.7406   -0.0326 C   0  0  0

+   -2.4481   -0.5236   -0.1482 C   0  0  0

+   -1.3803    1.6036    0.1863 C   0  0  0

+    1.6644    0.8178   -1.2312 C   0  0  0

+    1.7512    0.7092    1.1683 C   0  0  0

+    1.2450   -2.3434    0.0595 N   0  0  0

+   -0.9674   -2.4104   -0.1261 O   0  0  0

+   -3.6824    0.0959   -0.1232 C   0  0  0

+   -2.6173    2.2170    0.2103 C   0  0  0

+    2.8163    1.5802   -1.2349 C   0  0  0

+    2.9025    1.4716    1.1579 C   0  0  0

+    1.3258   -3.8009    0.1843 C   0  0  0

+   -3.7671    1.4646    0.0529 C   0  0  0

+    3.4362    1.9045   -0.0423 C   0  0  0

+   -2.3903   -1.5536    0.0000 H   0  0  0

+   -0.5216    2.1754    0.0000 H   0  0  0

+    1.0511    1.6473    0.0000 H   0  0  0

+    2.2794   -0.1769    0.0000 H   0  0  0

+    2.1075   -1.7775    0.0000 H   0  0  0

+   -4.5432   -0.4726    0.0000 H   0  0  0

+   -2.6787    3.2468    0.0000 H   0  0  0

+    2.2918    2.4685    0.0000 H   0  0  0

+    3.5129    0.6400    0.0000 H   0  0  0

+    0.2958   -3.8580    0.0000 H   0  0  0

+    1.3829   -4.8309    0.0000 H   0  0  0

+    2.3558   -3.7438    0.0000 H   0  0  0

+   -4.6893    1.9270    0.0000 H   0  0  0

+    4.2981    2.4713    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 11 16  2  0

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+ 12 16  1  0

+ 14 17  1  0

+  5 18  1  0

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+ 11 23  1  0

+ 12 24  1  0

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+ 14 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-18-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+   -0.0769    1.0325   -0.1551 P   0  0  2

+    0.0611   -0.5848    0.2895 N   0  0  0

+    1.1525    1.9739    0.4952 N   0  0  0

+   -1.2708    1.7730    0.6220 O   0  0  0

+   -0.1825    1.1906   -1.6228 O   0  0  0

+   -1.0629   -1.2925   -0.3380 C   0  0  0

+    1.2858   -1.0933   -0.3426 C   0  0  0

+    1.0305    3.3141   -0.0878 C   0  0  0

+   -1.4485    3.0538    0.0228 C   0  0  0

+   -2.1265   -1.5984    0.7184 C   0  0  0

+    2.3343   -1.3798    0.7343 C   0  0  0

+   -0.2723    3.9619    0.3859 C   0  0  0

+   -3.5061   -2.4670   -0.0517 Cl  0  0  0

+    3.8375   -2.0040   -0.0415 Cl  0  0  0

+    2.0972    1.5597    0.0000 H   0  0  0

+   -1.2166   -2.3125    0.0000 H   0  0  0

+   -0.1997   -1.8571    0.0000 H   0  0  0

+    0.4942   -1.7546    0.0000 H   0  0  0

+    1.5055   -2.1011    0.0000 H   0  0  0

+    2.0575    3.2180    0.0000 H   0  0  0

+    1.3129    4.3062    0.0000 H   0  0  0

+   -1.9287    3.9667    0.0000 H   0  0  0

+   -2.4305    2.7381    0.0000 H   0  0  0

+   -1.9728   -0.5784    0.0000 H   0  0  0

+   -2.9897   -1.0338    0.0000 H   0  0  0

+    3.1259   -0.7185    0.0000 H   0  0  0

+    2.1147   -0.3720    0.0000 H   0  0  0

+    0.3204    4.8061    0.0000 H   0  0  0

+   -1.0180    4.6745    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  4  9  1  0

+  6 10  1  0

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+  3 15  1  0

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+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+142-62-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    0.6778   -0.7444    0.0000 C   0  0  0

+   -0.4736    0.2631    0.0000 C   0  0  0

+    1.9915   -0.0059    0.0000 C   0  0  0

+   -1.8073   -0.4867    0.0000 C   0  0  0

+    3.1462   -0.6902    0.0000 O   0  0  0

+    2.0053    1.2023    0.0000 O   0  0  0

+   -2.9588    0.5208    0.0000 C   0  0  0

+   -4.2924   -0.2291    0.0000 C   0  0  0

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+  1  2  1  0

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+  8 19  1  0

+  8 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+20562-02-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+134142                          1 V2000

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+ 61134  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+301-13-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 79 78                          1 V2000

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+ 28 77  1  0

+ 28 78  1  0

+ 28 79  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+28149-15-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.3999   -0.6991    0.0096 C   0  0  0

+   -1.8832   -0.6642   -0.0121 C   0  0  0

+    0.0969    0.5881   -0.1745 C   0  0  0

+    0.4918   -1.7597    0.1813 C   0  0  0

+   -2.3134    0.6448   -0.2099 C   0  0  0

+   -2.8284   -1.6824    0.1273 C   0  0  0

+   -1.0852    1.5142   -0.3242 C   0  0  0

+    1.4574    0.8120   -0.1918 C   0  0  0

+    1.8510   -1.5265    0.1617 C   0  0  0

+   -3.6608    0.9322   -0.2677 C   0  0  0

+   -4.1740   -1.3855    0.0685 C   0  0  0

+   -1.0783    2.4708    0.7373 O   0  0  0

+    2.3354   -0.2443   -0.0259 C   0  0  0

+   -4.5919   -0.0816   -0.1291 C   0  0  0

+    3.7954   -0.0015   -0.0454 N   0  3  0

+    4.5693   -0.9307    0.1006 O   0  0  0

+    4.2230    1.1274   -0.2074 O   0  5  0

+    0.1366   -2.7302    0.0000 H   0  0  0

+   -2.5203   -2.6689    0.0000 H   0  0  0

+   -0.1544    1.9633    0.0000 H   0  0  0

+    1.8187    1.7803    0.0000 H   0  0  0

+    2.5086   -2.3237    0.0000 H   0  0  0

+   -3.9750    1.9168    0.0000 H   0  0  0

+   -4.8700   -2.1495    0.0000 H   0  0  0

+   -1.0708    3.5042    0.0000 H   0  0  0

+   -5.6013    0.1403    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  8 13  2  0

+ 10 14  2  0

+ 13 15  1  0

+ 15 16  2  0

+ 15 17  1  0

+  5  7  1  0

+  9 13  1  0

+ 11 14  1  0

+  4 18  1  0

+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+76919-33-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+   -1.7579    0.7600    0.0019 C   0  0  0

+   -1.8832   -0.6487    0.0095 C   0  0  0

+   -0.4471    1.2859    0.0604 C   0  0  0

+   -3.0384    1.4383   -0.0610 C   0  0  0

+   -0.7866   -1.4814    0.0707 C   0  0  0

+   -3.6379   -0.8859   -0.0727 S   0  0  0

+    0.6344    0.4403    0.1210 C   0  0  0

+   -4.1366    0.7478   -0.1031 N   0  0  0

+    0.4715   -0.9438    0.1265 C   0  0  0

+    1.8880    0.9643    0.1768 O   0  0  0

+    2.7947   -0.1389    0.2314 C   0  0  0

+    4.2311    0.3843    0.2960 C   0  0  0

+    5.2019   -0.7968    0.3546 C   0  0  0

+    4.9549   -0.0685   -0.8499 O   0  0  0

+   -0.2992    2.3277    0.0000 H   0  0  0

+   -3.0774    2.4898    0.0000 H   0  0  0

+   -0.9155   -2.5257    0.0000 H   0  0  0

+    1.3142   -1.5739    0.0000 H   0  0  0

+    1.9117   -0.7112    0.0000 H   0  0  0

+    3.2639   -1.0808    0.0000 H   0  0  0

+    4.3412    1.4308    0.0000 H   0  0  0

+    4.7164   -1.7304    0.0000 H   0  0  0

+    6.2511   -0.8770    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  7 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 12 14  1  0

+  6  8  1  0

+  7  9  2  0

+ 13 14  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  9 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+59-31-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.2944    0.5863   -0.0029 C   0  0  0

+   -0.5753   -0.8019   -0.0009 C   0  0  0

+    0.9744    1.0098   -0.0022 N   0  0  0

+   -1.3626    1.4998    0.0003 C   0  0  0

+    0.4955   -1.7178    0.0014 C   0  0  0

+   -1.9091   -1.2397   -0.0007 C   0  0  0

+    1.9780    0.1592    0.0004 C   0  0  0

+   -2.6441    1.0409    0.0051 C   0  0  0

+    1.7665   -1.2247    0.0015 C   0  0  0

+   -2.9180   -0.3250   -0.0025 C   0  0  0

+    3.2478    0.6343    0.0006 O   0  0  0

+   -1.1757    2.5164    0.0000 H   0  0  0

+    0.3219   -2.7368    0.0000 H   0  0  0

+   -2.1242   -2.2507    0.0000 H   0  0  0

+   -3.4263    1.7166    0.0000 H   0  0  0

+    2.5727   -1.8716    0.0000 H   0  0  0

+   -3.8998   -0.6484    0.0000 H   0  0  0

+    4.2159    0.9965    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  7  9  2  0

+  8 10  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106671-90-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -0.6273    0.2508    0.0379 C   0  0  0

+   -1.5245   -0.8976   -0.1209 C   0  0  0

+    0.8500    0.2244    0.0332 C   0  0  0

+   -1.3995    1.3176    0.1806 N   0  0  0

+   -2.8328   -0.3698   -0.0477 N   0  0  0

+   -1.1841   -2.1514   -0.2941 N   0  0  0

+    1.5681    1.2382   -0.6060 C   0  0  0

+    1.5353   -0.8111    0.6728 C   0  0  0

+   -2.6711    0.9712    0.1297 C   0  0  0

+   -4.1205   -0.8456   -0.1137 C   0  0  0

+   -2.0446   -3.0053   -0.4122 O   0  0  0

+    2.9467    1.2072   -0.6065 C   0  0  0

+    2.9145   -0.8295    0.6645 C   0  0  0

+   -4.2946    1.5656    0.2056 S   0  0  0

+   -5.1406    0.0077    0.0043 C   0  0  0

+    3.6191    0.1748    0.0245 C   0  0  0

+    5.0991    0.1481    0.0193 N   0  3  0

+    5.6937   -0.7589    0.5736 O   0  0  0

+    5.7223    1.0332   -0.5392 O   0  5  0

+    1.1199    2.1293    0.0000 H   0  0  0

+    1.0573   -1.6866    0.0000 H   0  0  0

+   -4.2906   -1.8284    0.0000 H   0  0  0

+    3.4319    2.0787    0.0000 H   0  0  0

+    3.3688   -1.7175    0.0000 H   0  0  0

+   -6.1204   -0.1791    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  2  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  2  0

+ 12 16  1  0

+ 16 17  1  0

+ 17 18  2  0

+ 17 19  1  0

+  5  9  1  0

+ 13 16  2  0

+ 14 15  1  0

+  7 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+129-00-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 29                          1 V2000

+    0.6524    0.0150   -0.0021 C   0  0  0

+   -0.6524    0.0150   -0.0016 C   0  0  0

+    1.3952    1.2894   -0.0006 C   0  0  0

+    1.4023   -1.2539    0.0021 C   0  0  0

+   -1.3952    1.2894    0.0004 C   0  0  0

+   -1.4023   -1.2539   -0.0025 C   0  0  0

+    0.7392    2.4253    0.0015 C   0  0  0

+    2.8671    1.2220   -0.0012 C   0  0  0

+    0.6598   -2.5256    0.0072 C   0  0  0

+    2.7142   -1.2190    0.0016 C   0  0  0

+   -0.7392    2.4253    0.0016 C   0  0  0

+   -2.8670    1.2220    0.0015 C   0  0  0

+   -0.6598   -2.5256   -0.0042 C   0  0  0

+   -2.7143   -1.2189   -0.0014 C   0  0  0

+    3.4589    0.0467   -0.0029 C   0  0  0

+   -3.4589    0.0467    0.0007 C   0  0  0

+    1.2898    3.3792    0.0000 H   0  0  0

+    3.4661    2.1463    0.0000 H   0  0  0

+    1.2082   -3.4808    0.0000 H   0  0  0

+    3.2736   -2.1677    0.0000 H   0  0  0

+   -1.2898    3.3792    0.0000 H   0  0  0

+   -3.4660    2.1463    0.0000 H   0  0  0

+   -1.2082   -3.4808    0.0000 H   0  0  0

+   -3.2738   -2.1676    0.0000 H   0  0  0

+    4.5597    0.0107    0.0000 H   0  0  0

+   -4.5597    0.0108    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  8 15  2  0

+ 12 16  2  0

+  7 11  1  0

+  9 13  2  0

+ 10 15  1  0

+ 14 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6000-43-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 10                          1 V2000

+   -3.0246    0.2082   -0.2076 C   0  0  0

+   -3.9316   -0.9947   -0.1698 C   0  0  0

+   -1.8792    0.1635   -0.9061 O   0  0  0

+   -3.3308    1.2146    0.3867 O   0  0  0

+   -5.1097   -0.6939    0.6547 N   0  0  0

+    6.7275   -0.0813    0.1035 Cl  0  0  0

+   -4.2618   -1.8167    0.0000 H   0  0  0

+   -3.1603   -1.4303    0.0000 H   0  0  0

+   -0.9941    0.1290    0.0000 H   0  0  0

+   -5.3491    0.1590    0.0000 H   0  0  0

+   -5.7286   -1.3276    0.0000 H   0  0  0

+    7.6133   -0.0813    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6098-44-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+   -1.6280    0.4687    0.4170 C   0  0  0

+   -3.0946    0.2690    0.3152 C   0  0  0

+   -0.9825   -0.3636   -0.4945 C   0  0  0

+   -0.8712    1.3136    1.2330 C   0  0  0

+   -3.3661   -0.6878   -0.6595 C   0  0  0

+   -4.1525    0.8614    1.0072 C   0  0  0

+   -2.0452   -1.1441   -1.2289 C   0  0  0

+    0.3915   -0.3589   -0.5892 C   0  0  0

+    0.5028    1.3160    1.1376 C   0  0  0

+   -4.6678   -1.0462   -0.9376 C   0  0  0

+   -5.4521    0.4967    0.7218 C   0  0  0

+    1.1416    0.4801    0.2280 C   0  0  0

+   -5.7117   -0.4551   -0.2475 C   0  0  0

+    2.5339    0.4853    0.1332 N   0  0  0

+    3.1979   -0.2090    0.8819 O   0  0  0

+    3.1438    1.2587   -0.7868 C   0  0  0

+    3.4143   -1.4967    0.5850 C   0  0  0

+    4.0647    2.3679   -0.3478 C   0  0  0

+    2.9513    1.0619   -1.9687 O   0  0  0

+    4.2359   -2.3557    1.5113 C   0  0  0

+    2.9493   -1.9714   -0.4292 O   0  0  0

+   -1.2389    2.1347    0.0000 H   0  0  0

+   -4.0462    1.7548    0.0000 H   0  0  0

+   -2.5033   -1.9185    0.0000 H   0  0  0

+   -1.3782   -1.7479    0.0000 H   0  0  0

+    0.7603   -1.1796    0.0000 H   0  0  0

+    0.9008    2.1229    0.0000 H   0  0  0

+   -4.7784   -1.9391    0.0000 H   0  0  0

+   -6.0906    1.1306    0.0000 H   0  0  0

+   -6.5423   -0.8010    0.0000 H   0  0  0

+    4.7569    1.7932    0.0000 H   0  0  0

+    4.6394    3.0601    0.0000 H   0  0  0

+    3.3725    2.9426    0.0000 H   0  0  0

+    3.5857   -2.9776    0.0000 H   0  0  0

+    4.8578   -3.0059    0.0000 H   0  0  0

+    4.8861   -1.7338    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

+  8 12  2  0

+ 10 13  1  0

+ 12 14  1  0

+ 14 15  1  0

+ 14 16  1  0

+ 15 17  1  0

+ 16 18  1  0

+ 16 19  2  0

+ 17 20  1  0

+ 17 21  2  0

+  5  7  1  0

+  9 12  1  0

+ 11 13  2  0

+  4 22  1  0

+  6 23  1  0

+  7 24  1  0

+  7 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 13 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-88-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.8035    0.1332    0.0035 C   0  0  0

+    0.0626   -0.9448    0.0030 C   0  0  0

+   -0.3072    1.4236    0.0017 C   0  0  0

+   -2.2659   -0.0950   -0.0003 N   0  3  0

+    1.4315   -0.7338    0.0008 C   0  0  0

+    1.0576    1.6427   -0.0005 C   0  0  0

+   -3.0302    0.8533    0.0001 O   0  0  0

+   -2.7049   -1.2311   -0.0038 O   0  5  0

+    1.9325    0.5661   -0.0010 C   0  0  0

+    2.2845   -1.7932    0.0008 O   0  0  0

+    3.3149    0.7854   -0.0028 N   0  0  0

+   -0.3129   -1.9115    0.0000 H   0  0  0

+   -0.9605    2.2291    0.0000 H   0  0  0

+    1.4274    2.6116    0.0000 H   0  0  0

+    2.9349   -2.6010    0.0000 H   0  0  0

+    3.9678   -0.0204    0.0000 H   0  0  0

+    3.6863    1.7537    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  9 11  1  0

+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+ 10 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+15950-66-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+    1.0571    0.0109   -0.0020 C   0  0  0

+   -0.2948   -0.2836   -0.0011 C   0  0  0

+    1.4776    1.3335   -0.0013 C   0  0  0

+    2.2260   -1.2726    0.0032 Cl  0  0  0

+   -1.2265    0.7406    0.0005 C   0  0  0

+   -0.8229   -1.9373   -0.0026 Cl  0  0  0

+    0.5415    2.3571    0.0003 C   0  0  0

+    2.8053    1.6255   -0.0026 O   0  0  0

+   -0.8076    2.0592    0.0007 C   0  0  0

+   -2.9224    0.3697    0.0016 Cl  0  0  0

+    0.8550    3.3481    0.0000 H   0  0  0

+    3.8204    1.8488    0.0000 H   0  0  0

+   -1.5086    2.8266    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  7  9  2  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+873-75-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -2.3224   -0.2069   -0.2615 C   0  0  0

+   -1.5765   -1.3533   -0.0619 C   0  0  0

+   -1.6923    1.0196   -0.3625 C   0  0  0

+   -3.8226   -0.2946   -0.3751 C   0  0  0

+   -0.1999   -1.2740    0.0367 C   0  0  0

+   -0.3161    1.0998   -0.2641 C   0  0  0

+   -4.4250    0.4841    0.6606 O   0  0  0

+    0.4309   -0.0473   -0.0644 C   0  0  0

+    2.3139    0.0619    0.0711 Br  0  0  0

+   -2.0432   -2.2762    0.0000 H   0  0  0

+   -2.2566    1.8862    0.0000 H   0  0  0

+   -4.7500   -0.7522    0.0000 H   0  0  0

+   -3.5583   -1.2944    0.0000 H   0  0  0

+    0.3640   -2.1409    0.0000 H   0  0  0

+    0.1501    2.0229    0.0000 H   0  0  0

+   -5.0578    1.3021    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  8  9  1  0

+  6  8  1  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109-06-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.9336   -0.0423    0.0020 C   0  0  0

+   -0.2274   -1.2305    0.0013 C   0  0  0

+   -0.3041    1.1163    0.0011 N   0  0  0

+   -2.4403   -0.0713   -0.0025 C   0  0  0

+    1.1584   -1.1928   -0.0004 C   0  0  0

+    1.0127    1.1902   -0.0005 C   0  0  0

+    1.7849    0.0444   -0.0013 C   0  0  0

+   -0.7277   -2.1384    0.0000 H   0  0  0

+   -2.4602    0.9652    0.0000 H   0  0  0

+   -3.4768   -0.0912    0.0000 H   0  0  0

+   -2.4204   -1.1078    0.0000 H   0  0  0

+    1.7131   -2.0686    0.0000 H   0  0  0

+    1.4737    2.1187    0.0000 H   0  0  0

+    2.8196    0.1088    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  6  7  2  0

+  2  8  1  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13379-35-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -1.0585    0.5630    0.1888 C   0  0  0

+   -1.0615   -0.8353    0.3202 C   0  0  0

+    0.2349    1.2656    0.2998 C   0  0  0

+   -2.2404    1.2717   -0.0573 C   0  0  0

+    0.0250   -1.5506    0.6285 O   0  0  0

+   -2.2695   -1.5077    0.1349 C   0  0  0

+    1.4127    0.3732    0.1818 C   0  0  0

+    0.3259    2.4677    0.4721 O   0  0  0

+   -3.4261    0.5803   -0.2267 C   0  0  0

+   -2.2229    2.6264   -0.1285 O   0  0  0

+    1.2125   -1.0042    0.3433 C   0  0  0

+   -3.4313   -0.8074   -0.1377 C   0  0  0

+    2.6758    0.8936   -0.0859 C   0  0  0

+    2.3178   -1.8495    0.2026 C   0  0  0

+   -4.5928   -1.4849   -0.3214 O   0  0  0

+    3.7542    0.0369   -0.2111 C   0  0  0

+    3.5633   -1.3339   -0.0698 C   0  0  0

+   -5.6035   -0.5089   -0.5823 C   0  0  0

+    4.9940    0.5315   -0.4705 O   0  0  0

+    5.8790   -0.5882   -0.5407 C   0  0  0

+   -2.2873   -2.5408    0.0000 H   0  0  0

+   -4.3211    1.0967    0.0000 H   0  0  0

+   -2.2096    3.6596    0.0000 H   0  0  0

+    2.8202    1.9167    0.0000 H   0  0  0

+    2.1837   -2.8740    0.0000 H   0  0  0

+    4.3806   -1.9661    0.0000 H   0  0  0

+   -4.8857    0.2344    0.0000 H   0  0  0

+   -6.3468    0.2089    0.0000 H   0  0  0

+   -6.3213   -1.2522    0.0000 H   0  0  0

+    5.0684   -1.2289    0.0000 H   0  0  0

+    6.5197   -1.3988    0.0000 H   0  0  0

+    6.6896    0.0525    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 19 20  1  0

+  7 11  2  0

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+ 16 17  1  0

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+ 10 23  1  0

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+ 18 27  1  0

+ 18 28  1  0

+ 18 29  1  0

+ 20 30  1  0

+ 20 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+481-39-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+    0.6243   -0.7537    0.0021 C   0  0  0

+   -0.4418    0.1655    0.0013 C   0  0  0

+    2.0142   -0.2501    0.0010 C   0  0  0

+    0.3605   -2.1173   -0.0018 C   0  0  0

+   -0.1507    1.6107   -0.0007 C   0  0  0

+   -1.7578   -0.3015    0.0018 C   0  0  0

+    2.2651    1.2030   -0.0010 C   0  0  0

+    2.9458   -1.0301    0.0022 O   0  0  0

+   -0.9525   -2.5692   -0.0065 C   0  0  0

+    1.2490    2.0764   -0.0018 C   0  0  0

+   -1.0612    2.4160   -0.0018 O   0  0  0

+   -2.0014   -1.6754    0.0032 C   0  0  0

+   -2.7920    0.5744    0.0015 O   0  0  0

+    1.1487   -2.8020    0.0000 H   0  0  0

+    3.2477    1.5560    0.0000 H   0  0  0

+   -1.1467   -3.5951    0.0000 H   0  0  0

+    1.4507    3.1008    0.0000 H   0  0  0

+   -2.9840   -2.0283    0.0000 H   0  0  0

+   -3.5887    1.2492    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

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+  5 10  1  0

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+  6 13  1  0

+  7 10  2  0

+  9 12  1  0

+  4 14  1  0

+  7 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 12 18  1  0

+ 13 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1447-88-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+   -3.3693   -1.9931   -0.2575 O   0  0  0

+   -2.8126   -0.7576   -0.1654 C   0  0  0

+   -1.4210   -0.6123   -0.1245 C   0  0  0

+   -3.6177    0.3694   -0.1170 C   0  0  0

+   -0.8448    0.6667   -0.0290 C   0  0  0

+   -0.5286   -1.7826   -0.1801 C   0  0  0

+   -4.9722    0.2397   -0.1619 O   0  0  0

+   -3.0425    1.6351   -0.0220 C   0  0  0

+    0.4991    0.7951    0.0089 O   0  0  0

+   -1.6652    1.7825    0.0246 C   0  0  0

+   -0.9737   -2.9160   -0.2628 O   0  0  0

+    0.8647   -1.5419   -0.1334 C   0  0  0

+   -5.4201    0.1137    1.1893 C   0  0  0

+   -3.8390    2.7344    0.0250 O   0  0  0

+    1.3222   -0.2640   -0.0416 C   0  0  0

+    2.7784   -0.0335    0.0049 C   0  0  0

+    3.6003   -0.8903    0.7421 C   0  0  0

+    3.3409    1.0392   -0.6929 C   0  0  0

+    4.9597   -0.6714    0.7828 C   0  0  0

+    4.7008    1.2507   -0.6468 C   0  0  0

+    5.5139    0.3995    0.0923 C   0  0  0

+    6.8541    0.6119    0.1355 O   0  0  0

+   -3.7881   -2.9224    0.0000 H   0  0  0

+   -1.2541    2.7153    0.0000 H   0  0  0

+    1.5206   -2.3222    0.0000 H   0  0  0

+   -5.6961    1.0949    0.0000 H   0  0  0

+   -6.4013   -0.1623    0.0000 H   0  0  0

+   -5.1441   -0.8675    0.0000 H   0  0  0

+   -4.4371    3.5598    0.0000 H   0  0  0

+    3.2765   -1.8568    0.0000 H   0  0  0

+    2.7477    1.8682    0.0000 H   0  0  0

+    5.5573   -1.4972    0.0000 H   0  0  0

+    5.0282    2.2160    0.0000 H   0  0  0

+    7.8609    0.7715    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

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+  7  4  1  0

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+ 10  5  2  0

+ 11  6  2  0

+ 12  6  1  0

+ 13  7  1  0

+ 14  8  1  0

+ 15  9  1  0

+ 16 15  1  0

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+ 18 16  1  0

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+  8 10  1  0

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+ 14 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 22 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2589-39-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -0.3167   -2.6321    0.0044 O   0  0  0

+   -0.4363   -1.4223    0.0046 C   0  0  0

+    0.7599   -0.5626    0.0017 C   0  0  0

+   -1.7823   -0.8116    0.0015 C   0  0  0

+    0.6214    0.8403    0.0015 C   0  0  0

+    2.0362   -1.1304   -0.0002 C   0  0  0

+   -1.9203    0.5876    0.0013 C   0  0  0

+   -2.9186   -1.6159   -0.0016 C   0  0  0

+   -0.7197    1.4496    0.0040 C   0  0  0

+    1.7616    1.6472   -0.0008 C   0  0  0

+    2.1797   -2.4788   -0.0004 O   0  0  0

+    3.1622   -0.3082   -0.0025 C   0  0  0

+   -3.1915    1.1553   -0.0021 C   0  0  0

+   -4.1743   -1.0354   -0.0049 C   0  0  0

+   -0.8388    2.6595    0.0038 O   0  0  0

+    1.6381    2.9976   -0.0006 O   0  0  0

+    3.0269    1.0616   -0.0028 C   0  0  0

+    4.5377   -0.9239   -0.0041 C   0  0  0

+   -4.3099    0.3411   -0.0052 C   0  0  0

+   -2.8231   -2.6572    0.0000 H   0  0  0

+    2.2904   -3.5186    0.0000 H   0  0  0

+   -3.3007    2.1953    0.0000 H   0  0  0

+   -5.0266   -1.6413    0.0000 H   0  0  0

+    1.5429    4.0389    0.0000 H   0  0  0

+    3.8792    1.6674    0.0000 H   0  0  0

+    4.1105   -1.8783    0.0000 H   0  0  0

+    5.4921   -1.3511    0.0000 H   0  0  0

+    4.9649    0.0305    0.0000 H   0  0  0

+   -5.2640    0.7691    0.0000 H   0  0  0

+  2  1  2  0

+  3  2  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  2  0

+  8  4  1  0

+  9  5  1  0

+ 10  5  1  0

+ 11  6  1  0

+ 12  6  2  0

+ 13  7  1  0

+ 14  8  2  0

+ 15  9  2  0

+ 16 10  1  0

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+ 18 12  1  0

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+  7  9  1  0

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+ 14 19  1  0

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+ 11 21  1  0

+ 13 22  1  0

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+ 16 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+79-44-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.0163    0.4551   -0.0022 C   0  0  0

+   -1.0766   -0.3336   -0.0004 N   0  0  0

+   -0.1066    1.6622   -0.0011 O   0  0  0

+    1.6000   -0.2561    0.0010 Cl  0  0  0

+   -0.9281   -1.7911   -0.0018 C   0  0  0

+   -2.4130    0.2666    0.0030 C   0  0  0

+   -2.0212   -1.9025    0.0000 H   0  0  0

+   -0.8167   -2.8842    0.0000 H   0  0  0

+    0.1650   -1.6797    0.0000 H   0  0  0

+   -1.9629    1.2689    0.0000 H   0  0  0

+   -3.4153    0.7168    0.0000 H   0  0  0

+   -2.8632   -0.7357    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  5  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  6 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3544-23-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+   -0.7677   -0.1433   -0.0009 C   0  0  0

+   -1.7833    0.8198    0.0003 C   0  0  0

+    0.5407    0.2430    0.0004 N   0  0  0

+   -1.0971   -1.5025    0.0025 C   0  0  0

+   -3.1054    0.4241   -0.0010 C   0  0  0

+    1.4757   -0.6458   -0.0007 N   0  0  0

+   -2.4190   -1.8910    0.0070 C   0  0  0

+   -3.4275   -0.9347   -0.0035 C   0  0  0

+   -4.0946    1.3575    0.0006 O   0  0  0

+    2.7868   -0.2586    0.0006 C   0  0  0

+   -4.7643   -1.3330   -0.0048 N   0  0  0

+   -3.4562    2.6359    0.0035 C   0  0  0

+    3.8025   -1.2188   -0.0006 C   0  0  0

+    3.1180    1.0988   -0.0029 C   0  0  0

+    5.1227   -0.8208    0.0002 C   0  0  0

+    4.4431    1.4819   -0.0021 C   0  0  0

+    5.4432    0.5257    0.0021 C   0  0  0

+   -1.5426    1.8294    0.0000 H   0  0  0

+   -0.3458   -2.2186    0.0000 H   0  0  0

+   -2.6622   -2.9000    0.0000 H   0  0  0

+   -5.5183   -0.6197    0.0000 H   0  0  0

+   -5.0050   -2.3426    0.0000 H   0  0  0

+   -2.5276    2.1722    0.0000 H   0  0  0

+   -2.9925    3.5645    0.0000 H   0  0  0

+   -4.3848    3.0996    0.0000 H   0  0  0

+    3.5636   -2.2288    0.0000 H   0  0  0

+    2.3688    1.8171    0.0000 H   0  0  0

+    5.8780   -1.5327    0.0000 H   0  0  0

+    4.6906    2.4899    0.0000 H   0  0  0

+    6.4386    0.8196    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  7  8  2  0

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+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6452-73-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 42                          1 V2000

+   -1.3877   -0.7972   -0.0111 C   0  0  0

+   -2.7264   -0.4173    0.0206 C   0  0  0

+   -0.4100    0.1459    0.0523 O   0  0  0

+   -1.0536   -2.1385   -0.1015 C   0  0  0

+   -3.7187   -1.3817   -0.0438 C   0  0  0

+   -3.0595    0.8979    0.1149 O   0  0  0

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+   -4.9237    2.4014    0.2280 C   0  0  0

+    3.3221   -0.2833    0.0087 C   0  0  0

+    1.8945    1.3609   -1.0395 O   0  0  0

+   -4.0278    3.3549    0.2924 C   0  0  0

+    4.4247    0.6852    0.0734 N   0  0  0

+    5.6713   -0.0896    0.0141 C   0  0  0

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+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7 11  1  0

+ 10 12  1  0

+ 11 13  1  0

+ 11 14  1  0

+ 12 15  2  0

+ 13 16  1  0

+ 16 17  1  0

+ 17 18  1  0

+ 17 19  1  0

+  8  9  2  0

+  4 20  1  0

+  5 21  1  0

+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 13 31  1  0

+ 14 32  1  0

+ 15 33  1  0

+ 15 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+ 18 39  1  0

+ 19 40  1  0

+ 19 41  1  0

+ 19 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+500-66-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+    0.2814    0.0014   -0.5675 C   0  0  0

+    0.9321   -1.1965   -0.3428 C   0  0  0

+    0.9346    1.1981   -0.3419 C   0  0  0

+   -1.1410    0.0029   -1.0653 C   0  0  0

+    2.2440   -1.2006    0.1102 C   0  0  0

+    2.2461    1.1993    0.1110 C   0  0  0

+   -2.0989    0.0000    0.1277 C   0  0  0

+    2.9014   -0.0015    0.3372 C   0  0  0

+    2.8837   -2.3791    0.3307 O   0  0  0

+    2.8880    2.3765    0.3327 O   0  0  0

+   -3.5430    0.0016   -0.3777 C   0  0  0

+   -4.5009   -0.0014    0.8153 C   0  0  0

+   -5.9450    0.0002    0.3099 C   0  0  0

+    0.4081   -2.0744    0.0000 H   0  0  0

+    0.4124    2.0771    0.0000 H   0  0  0

+   -0.6301    0.8885    0.0000 H   0  0  0

+   -1.6537    0.8875    0.0000 H   0  0  0

+   -2.6099   -0.8856    0.0000 H   0  0  0

+   -1.5862   -0.8846    0.0000 H   0  0  0

+    3.9238   -0.0025    0.0000 H   0  0  0

+    3.3715   -3.2777    0.0000 H   0  0  0

+    3.3775    3.2741    0.0000 H   0  0  0

+   -3.0321    0.8872    0.0000 H   0  0  0

+   -4.0557    0.8862    0.0000 H   0  0  0

+   -5.0118   -0.8870    0.0000 H   0  0  0

+   -3.9882   -0.8860    0.0000 H   0  0  0

+   -5.9439    1.0226    0.0000 H   0  0  0

+   -6.9674    0.0013    0.0000 H   0  0  0

+   -5.9461   -1.0222    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  6 10  1  0

+  7 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+  6  8  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  4 17  1  0

+  7 18  1  0

+  7 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+ 13 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+36840-85-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 30                          1 V2000

+    4.9083   -0.0585   -0.0010 C   0  0  0

+    3.6840    0.5055   -0.0002 O   0  0  0

+    6.1082    0.7899   -0.0001 C   0  0  0

+    5.0198   -1.2687    0.0027 O   0  0  0

+    2.4985   -0.3328   -0.0010 C   0  0  0

+    7.3169    0.2330   -0.0008 C   0  0  0

+    1.2492    0.5506    0.0001 C   0  0  0

+    0.0000   -0.3327   -0.0008 C   0  0  0

+   -1.2492    0.5507    0.0003 C   0  0  0

+   -2.4985   -0.3326   -0.0006 C   0  0  0

+   -3.6840    0.5057    0.0005 O   0  0  0

+   -4.9083   -0.0583    0.0000 C   0  0  0

+   -6.1081    0.7902    0.0011 C   0  0  0

+   -5.0199   -1.2685   -0.0014 O   0  0  0

+   -7.3169    0.2334    0.0006 C   0  0  0

+    6.0083    1.8743    0.0000 H   0  0  0

+    1.7733   -1.1452    0.0000 H   0  0  0

+    3.2237   -1.1452    0.0000 H   0  0  0

+    7.4168   -0.8514    0.0000 H   0  0  0

+    8.2061    0.8617    0.0000 H   0  0  0

+    1.9744    1.3630    0.0000 H   0  0  0

+    0.5240    1.3630    0.0000 H   0  0  0

+   -0.7252   -1.1450    0.0000 H   0  0  0

+    0.7252   -1.1451    0.0000 H   0  0  0

+   -0.5240    1.3630    0.0000 H   0  0  0

+   -1.9744    1.3631    0.0000 H   0  0  0

+   -3.2237   -1.1449    0.0000 H   0  0  0

+   -1.7733   -1.1450    0.0000 H   0  0  0

+   -6.0081    1.8746    0.0000 H   0  0  0

+   -8.2060    0.8622    0.0000 H   0  0  0

+   -7.4169   -0.8510    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  1  0

+  7  8  1  0

+  8  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 12 14  2  0

+ 13 15  2  0

+  3 16  1  0

+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

+  8 23  1  0

+  8 24  1  0

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+  9 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+ 13 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+67910-07-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -1.6868    0.6390    0.0127 C   0  0  0

+   -2.8565   -0.2580   -0.0008 C   0  0  0

+   -0.4134    0.0584   -0.1921 C   0  0  0

+   -2.1623    1.9287    0.2348 C   0  0  0

+   -4.0198    0.6079    0.2330 C   0  0  0

+   -2.6527   -1.5981   -0.2090 C   0  0  0

+   -0.3333   -1.2739   -0.3876 C   0  0  0

+    0.8290    0.9112   -0.1923 C   0  0  0

+   -3.5307    1.9172    0.3618 C   0  0  0

+   -5.3638    0.2043    0.3057 C   0  0  0

+   -1.4140   -2.0622   -0.3936 O   0  0  0

+    1.9917    0.0725   -0.4227 O   0  0  0

+   -5.6547   -0.9680    0.1689 O   0  0  0

+    3.2166    0.6200   -0.4642 C   0  0  0

+    4.4233   -0.2505   -0.7032 C   0  0  0

+    3.3516    1.8107   -0.3098 O   0  0  0

+    5.3411   -0.1969    0.5197 C   0  0  0

+    4.7717   -1.0895    1.6242 C   0  0  0

+    6.7361   -0.6917    0.1325 C   0  0  0

+   -1.5776    2.7750    0.0000 H   0  0  0

+   -3.4515   -2.2462    0.0000 H   0  0  0

+    0.5972   -1.7123    0.0000 H   0  0  0

+    1.5224    1.6710    0.0000 H   0  0  0

+    0.1536    1.6870    0.0000 H   0  0  0

+   -4.1207    2.7598    0.0000 H   0  0  0

+   -6.1086    0.9138    0.0000 H   0  0  0

+    3.6044   -0.8730    0.0000 H   0  0  0

+    4.7800   -1.2153    0.0000 H   0  0  0

+    5.4859    0.8215    0.0000 H   0  0  0

+    3.9045   -0.5363    0.0000 H   0  0  0

+    4.2185   -1.9567    0.0000 H   0  0  0

+    5.6389   -1.6427    0.0000 H   0  0  0

+    6.3922   -1.6612    0.0000 H   0  0  0

+    7.7056   -1.0356    0.0000 H   0  0  0

+    7.0800    0.2778    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+  8 12  1  0

+ 10 13  2  0

+ 12 14  1  0

+ 14 15  1  0

+ 14 16  2  0

+ 15 17  1  0

+ 17 18  1  0

+ 17 19  1  0

+  5  9  2  0

+  7 11  1  0

+  4 20  1  0

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+  7 22  1  0

+  8 23  1  0

+  8 24  1  0

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+ 10 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17526-33-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+    0.1478    0.9432   -0.0895 C   0  0  0

+   -0.6657   -0.1505   -0.3336 C   0  0  0

+    1.6113    0.8308   -0.1741 C   0  0  0

+   -0.4368    2.2409    0.2534 C   0  0  0

+   -2.0545   -0.0130   -0.2456 C   0  0  0

+   -0.0575   -1.4818   -0.6927 C   0  0  0

+    2.4059    1.9680    0.0816 C   0  0  0

+    2.2209   -0.3812   -0.5021 C   0  0  0

+   -1.8169    2.3853    0.3362 C   0  0  0

+    0.4468    3.3781    0.5058 C   0  0  0

+   -2.6422    1.2824    0.1032 C   0  0  0

+   -2.9127   -1.1040   -0.4880 C   0  0  0

+    0.1892   -2.2436    0.5185 O   0  0  0

+    1.7839    3.2423    0.4268 C   0  0  0

+    3.8014    1.8594    0.0004 C   0  0  0

+    3.5936   -0.4562   -0.5734 C   0  0  0

+   -4.0455    1.3908    0.1840 C   0  0  0

+   -4.2575   -0.9329   -0.3936 C   0  0  0

+    0.7309   -3.4693    0.4418 C   0  0  0

+    4.3750    0.6643   -0.3225 C   0  0  0

+   -4.8171    0.2998   -0.0616 C   0  0  0

+    0.9870   -4.2600    1.6989 C   0  0  0

+    1.0133   -3.9387   -0.6352 O   0  0  0

+    0.9594   -1.6584    0.0000 H   0  0  0

+    0.5729   -0.6646    0.0000 H   0  0  0

+    1.6556   -1.2447    0.0000 H   0  0  0

+   -2.2303    3.3310    0.0000 H   0  0  0

+    0.0406    4.3269    0.0000 H   0  0  0

+   -2.5214   -2.0590    0.0000 H   0  0  0

+    2.3743    4.0889    0.0000 H   0  0  0

+    4.3846    2.7109    0.0000 H   0  0  0

+    4.0459   -1.3839    0.0000 H   0  0  0

+   -4.4842    2.3250    0.0000 H   0  0  0

+   -4.8702   -1.7634    0.0000 H   0  0  0

+    5.4037    0.5811    0.0000 H   0  0  0

+   -5.8446    0.3974    0.0000 H   0  0  0

+    0.0051   -4.5780    0.0000 H   0  0  0

+    1.3050   -5.2419    0.0000 H   0  0  0

+    1.9689   -3.9420    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  2  0

+ 11 17  1  0

+ 12 18  2  0

+ 13 19  1  0

+ 15 20  2  0

+ 17 21  2  0

+ 19 22  1  0

+ 19 23  2  0

+  9 11  1  0

+ 10 14  2  0

+ 16 20  1  0

+ 18 21  1  0

+  6 24  1  0

+  6 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 12 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57-71-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.2226   -0.2475   -0.0012 C   0  0  0

+   -1.1927    0.1437   -0.0004 C   0  0  0

+    1.1455    0.6611    0.0000 N   0  0  0

+    0.6012   -1.7061    0.0027 C   0  0  0

+   -1.5713    1.6024    0.0020 C   0  0  0

+   -2.0569   -0.7070   -0.0015 O   0  0  0

+    2.5103    0.2839   -0.0008 O   0  0  0

+   -0.4457   -1.9778    0.0000 H   0  0  0

+    0.8729   -2.7530    0.0000 H   0  0  0

+    1.6481   -1.4344    0.0000 H   0  0  0

+   -0.5244    1.8741    0.0000 H   0  0  0

+   -1.8430    2.6493    0.0000 H   0  0  0

+   -2.6182    1.3307    0.0000 H   0  0  0

+    3.5528   -0.0042    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+  7 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97-52-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    1.3705   -0.3560   -0.0028 C   0  0  0

+    0.0348   -0.7225   -0.0024 C   0  0  0

+    1.7191    0.9929   -0.0010 C   0  0  0

+    2.3393   -1.3105    0.0006 O   0  0  0

+   -0.9492    0.2490   -0.0001 C   0  0  0

+    0.7265    1.9620    0.0013 C   0  0  0

+    3.0672    1.3692   -0.0009 N   0  0  0

+    1.6735   -2.5749    0.0041 C   0  0  0

+   -0.6041    1.5878    0.0018 C   0  0  0

+   -2.3758   -0.1454   -0.0001 N   0  3  0

+   -3.2438    0.7089    0.0019 O   0  0  0

+   -2.6816   -1.3244   -0.0022 O   0  5  0

+   -0.2276   -1.7267    0.0000 H   0  0  0

+    0.9829    2.9678    0.0000 H   0  0  0

+    3.8087    0.6429    0.0000 H   0  0  0

+    3.3254    2.3745    0.0000 H   0  0  0

+    0.7551   -2.0913    0.0000 H   0  0  0

+    1.1899   -3.4933    0.0000 H   0  0  0

+    2.5919   -3.0585    0.0000 H   0  0  0

+   -1.3460    2.3137    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+  6  9  2  0

+  2 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67464-46-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 29                          1 V2000

+    0.7681   -1.9850   -0.3234 C   0  0  0

+   -0.7681   -1.9848   -0.3241 C   0  0  0

+    1.4758   -0.6596   -0.1716 C   0  0  0

+   -0.0005   -2.2676    0.8961 N   0  0  0

+   -1.4758   -0.6593   -0.1722 C   0  0  0

+    0.7417    0.5135   -0.0378 C   0  0  0

+    2.8558   -0.6212   -0.1672 C   0  0  0

+   -0.7416    0.5135   -0.0370 C   0  0  0

+   -2.8558   -0.6209   -0.1680 C   0  0  0

+    1.4165    1.7296    0.1012 C   0  0  0

+    3.5163    0.5860   -0.0292 C   0  0  0

+   -1.4163    1.7295    0.1026 C   0  0  0

+   -3.5162    0.5863   -0.0294 C   0  0  0

+    2.7947    1.7587    0.1050 C   0  0  0

+   -2.7945    1.7588    0.1056 C   0  0  0

+    1.4480   -2.7659    0.0000 H   0  0  0

+   -1.4482   -2.7655    0.0000 H   0  0  0

+   -0.0008   -3.3030    0.0000 H   0  0  0

+    3.3961   -1.5045    0.0000 H   0  0  0

+   -3.3961   -1.5041    0.0000 H   0  0  0

+    0.8818    2.6163    0.0000 H   0  0  0

+    4.5514    0.6124    0.0000 H   0  0  0

+   -0.8815    2.6161    0.0000 H   0  0  0

+   -4.5513    0.6128    0.0000 H   0  0  0

+    3.2902    2.6678    0.0000 H   0  0  0

+   -3.2899    2.6680    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  5  8  2  0

+  5  9  1  0

+  6 10  1  0

+  7 11  2  0

+  8 12  1  0

+  9 13  2  0

+ 10 14  2  0

+ 12 15  2  0

+  2  4  1  0

+  6  8  1  0

+ 11 14  1  0

+ 13 15  1  0

+  1 16  1  0

+  2 17  1  0

+  4 18  1  0

+  7 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+41340-19-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 41                          1 V2000

+   -1.2767    0.2799   -0.2679 C   0  0  0

+    0.2203    0.1833   -0.1018 C   0  0  0

+   -1.7252   -0.8241   -1.0581 O   0  0  0

+   -1.9491    0.2339    1.1057 C   0  0  0

+   -1.6310    1.5915   -0.9715 C   0  0  0

+    0.8934   -0.9781   -0.2897 C   0  0  0

+    1.0981    1.1721    0.2412 N   0  0  0

+   -1.3118   -2.0335   -0.4236 C   0  0  0

+   -3.4252   -0.0167    0.9343 C   0  0  0

+   -1.6873    1.3604   -2.4829 C   0  0  0

+    2.2906   -0.7086   -0.0560 C   0  0  0

+    0.1896   -2.2583   -0.6662 C   0  0  0

+    2.3686    0.6696    0.2788 C   0  0  0

+    0.7328    2.5621    0.5251 C   0  0  0

+   -3.9898   -1.1032    1.4842 O   0  0  0

+   -4.1004    0.7605    0.3019 O   0  0  0

+    3.4381   -1.5070   -0.1047 C   0  0  0

+    3.5962    1.2603    0.5695 C   0  0  0

+    4.6332   -0.8974    0.1853 C   0  0  0

+    4.7138    0.4459    0.5144 C   0  0  0

+   -1.5312    1.1647    0.0000 H   0  0  0

+   -2.5735    1.0409    0.0000 H   0  0  0

+   -0.8005    2.1842    0.0000 H   0  0  0

+   -2.4760    2.1634    0.0000 H   0  0  0

+   -2.3174   -2.2062    0.0000 H   0  0  0

+   -1.3009   -3.0538    0.0000 H   0  0  0

+   -2.6787    1.6019    0.0000 H   0  0  0

+   -1.9288    0.3690    0.0000 H   0  0  0

+   -0.6959    1.1189    0.0000 H   0  0  0

+   -0.0792   -3.2426    0.0000 H   0  0  0

+    1.1354   -2.6412    0.0000 H   0  0  0

+    1.7196    2.8214    0.0000 H   0  0  0

+    0.4735    3.5489    0.0000 H   0  0  0

+   -0.2540    2.3028    0.0000 H   0  0  0

+   -4.4603   -2.0086    0.0000 H   0  0  0

+    3.3687   -2.5250    0.0000 H   0  0  0

+    3.6885    2.2765    0.0000 H   0  0  0

+    5.4870   -1.4562    0.0000 H   0  0  0

+    5.6367    0.8810    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  1  0

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+ 11 17  1  0

+ 13 18  1  0

+ 17 19  2  0

+ 18 20  2  0

+  8 12  1  0

+ 11 13  2  0

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+ 14 34  1  0

+ 15 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+ 19 38  1  0

+ 20 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+60-51-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    1.5200   -0.0260    0.0137 P   0  0  0

+   -0.3631   -0.6906   -0.6980 S   0  0  0

+    1.7954   -0.6543    1.4702 O   0  0  0

+    2.6754   -0.4998   -1.0024 O   0  0  0

+    1.5190    1.8340    0.1296 S   0  0  0

+   -1.4631    0.3335    0.3177 C   0  0  0

+    1.5658   -2.0607    1.3635 C   0  0  0

+    3.8695    0.1847   -0.6182 C   0  0  0

+   -2.8973    0.0233   -0.0257 C   0  0  0

+   -3.8967    0.6684    0.6080 N   0  0  0

+   -3.1523   -0.8069   -0.8722 O   0  0  0

+   -5.2909    0.3669    0.2742 C   0  0  0

+   -0.5923    0.9531    0.0000 H   0  0  0

+   -1.8947    1.3112    0.0000 H   0  0  0

+    0.5110   -1.8885    0.0000 H   0  0  0

+    1.3936   -3.1155    0.0000 H   0  0  0

+    2.6206   -2.2329    0.0000 H   0  0  0

+    4.4010   -0.7425    0.0000 H   0  0  0

+    4.7967    0.7162    0.0000 H   0  0  0

+    3.3380    1.1119    0.0000 H   0  0  0

+   -3.7052    1.7199    0.0000 H   0  0  0

+   -5.5168    1.4115    0.0000 H   0  0  0

+   -6.3355    0.1410    0.0000 H   0  0  0

+   -5.0650   -0.6777    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+65847-03-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 44                          1 V2000

+    1.4903   -1.5296    0.6883 C   0  0  0

+    2.0109   -2.1327   -0.5909 C   0  0  0

+    0.9290   -0.1598    0.4058 C   0  0  0

+    3.2741   -2.4645   -0.6920 C   0  0  0

+   -0.4474    0.0013    0.1767 C   0  0  0

+    1.7576    0.9247    0.3781 C   0  0  0

+    3.7947   -3.0677   -1.9711 C   0  0  0

+    4.2067   -2.2431    0.4709 C   0  0  0

+   -0.9743    1.2903   -0.0874 C   0  0  0

+   -1.3224   -1.1045    0.2043 C   0  0  0

+    1.2484    2.2061    0.1173 C   0  0  0

+    3.1067    1.0266    0.5703 O   0  0  0

+   -0.0974    2.3934   -0.1159 C   0  0  0

+   -2.2828    1.4578   -0.3073 N   0  0  0

+   -0.8638   -2.3556    0.4542 O   0  0  0

+   -2.6729   -0.8670   -0.0334 C   0  0  0

+    2.2849    3.0969    0.1488 O   0  0  0

+    3.4789    2.3035    0.0200 C   0  0  0

+   -0.5787    3.6406   -0.3670 O   0  0  0

+   -3.1281    0.4446   -0.2898 C   0  0  0

+   -1.4396   -2.7662    1.6959 C   0  0  0

+   -3.8678   -1.7190   -0.0907 C   0  0  0

+   -4.4625    0.3660   -0.4804 O   0  0  0

+   -4.8936   -0.9033   -0.3615 C   0  0  0

+    0.4760   -1.5022    0.0000 H   0  0  0

+    1.0555   -2.4464    0.0000 H   0  0  0

+    1.4738   -2.9936    0.0000 H   0  0  0

+    3.0265   -3.7307    0.0000 H   0  0  0

+    4.4577   -3.8359    0.0000 H   0  0  0

+    4.5629   -2.4047    0.0000 H   0  0  0

+    4.4411   -3.2304    0.0000 H   0  0  0

+    5.1940   -2.0087    0.0000 H   0  0  0

+    3.9723   -1.2558    0.0000 H   0  0  0

+    4.4195    1.9228    0.0000 H   0  0  0

+    3.9524    3.2009    0.0000 H   0  0  0

+   -0.9440    4.5873    0.0000 H   0  0  0

+   -2.0287   -1.9400    0.0000 H   0  0  0

+   -2.2658   -3.3553    0.0000 H   0  0  0

+   -0.8505   -3.5924    0.0000 H   0  0  0

+   -3.8944   -2.7334    0.0000 H   0  0  0

+   -5.8671   -1.1894    0.0000 H   0  0  0

+  2  1  1  0

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+ 11 13  1  0

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+ 23 24  1  0

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+ 18 34  1  0

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+ 19 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 21 39  1  0

+ 22 40  1  0

+ 24 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+611-22-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.4128   -0.0179    0.0020 C   0  0  0

+    0.5773   -0.9925    0.0005 C   0  0  0

+   -0.0603    1.3256    0.0019 C   0  0  0

+   -1.7595   -0.3882   -0.0021 N   0  0  0

+    1.9077   -0.6229   -0.0012 C   0  0  0

+    0.1997   -2.4514    0.0011 C   0  0  0

+    1.2724    1.6883    0.0002 C   0  0  0

+   -2.7673    0.6065   -0.0005 O   0  0  0

+    2.2552    0.7158   -0.0014 C   0  0  0

+   -0.8003    2.0588    0.0000 H   0  0  0

+   -2.0225   -1.3962    0.0000 H   0  0  0

+    2.6506   -1.3532    0.0000 H   0  0  0

+   -0.8088   -2.1904    0.0000 H   0  0  0

+   -0.0613   -3.4599    0.0000 H   0  0  0

+    1.2082   -2.7124    0.0000 H   0  0  0

+    1.5374    2.6958    0.0000 H   0  0  0

+   -3.5087    1.3383    0.0000 H   0  0  0

+    3.2596    0.9920    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

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+  3 10  1  0

+  4 11  1  0

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+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+357-57-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 55 61                          1 V2000

+   -0.2896    0.9987   -0.3411 C   0  0  2

+   -1.0226   -0.3248   -0.4041 C   0  0  2

+    1.1543    0.6231   -0.1549 C   0  0  0

+   -0.7848    2.0308    0.6409 C   0  0  1

+   -0.3927    1.7045   -1.7259 C   0  0  0

+   -1.8295   -0.6709    0.8466 C   0  0  1

+    0.0299   -1.3767   -0.3461 N   0  0  0

+    1.2667   -0.7688   -0.2502 C   0  0  0

+    2.2498    1.4367    0.0708 C   0  0  0

+   -1.6048    2.9970   -0.1195 N   0  0  0

+   -1.5670    1.5304    1.8349 C   0  0  0

+   -0.8314    3.1486   -1.3932 C   0  0  0

+   -2.6196    0.5324    1.3156 C   0  0  1

+   -2.6000   -1.9432    0.6186 C   0  0  2

+   -0.3209   -2.6714   -0.2439 C   0  0  0

+    2.5233   -1.3791   -0.1727 C   0  0  0

+    3.4932    0.8186    0.1661 C   0  0  0

+   -2.8442    2.3852   -0.5586 C   0  0  0

+   -3.3063    1.1497    0.1207 C   0  0  0

+   -1.6659   -3.0992    0.2638 C   0  0  0

+   -3.6116   -1.8215   -0.3794 O   0  0  0

+    0.4780   -3.5223   -0.5741 O   0  0  0

+    3.6229   -0.5582    0.0369 C   0  0  0

+    4.6009    1.5764    0.3896 O   0  0  0

+   -4.2929    0.4607   -0.3954 C   0  0  0

+   -4.6154   -0.9232    0.0998 C   0  0  0

+    4.8600   -1.1170    0.1185 O   0  0  0

+    4.1622    2.9336    0.4767 C   0  0  0

+    4.6886   -2.5259   -0.0475 C   0  0  0

+   -1.7158    0.4419    0.0000 H   0  0  0

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+   -3.8740    2.4737    0.0000 H   0  0  0

+   -2.5439   -3.6445    0.0000 H   0  0  0

+   -1.2333   -4.0379    0.0000 H   0  0  0

+   -5.1488    1.0401    0.0000 H   0  0  0

+   -5.5690   -0.5245    0.0000 H   0  0  0

+   -5.1670   -1.7973    0.0000 H   0  0  0

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+    3.8443    3.9171    0.0000 H   0  0  0

+    3.1787    2.6157    0.0000 H   0  0  0

+    3.6626   -2.4011    0.0000 H   0  0  0

+    4.5638   -3.5519    0.0000 H   0  0  0

+    5.7146   -2.6507    0.0000 H   0  0  0

+  1  2  1  0

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+ 28 50  1  0

+ 28 51  1  0

+ 28 52  1  0

+ 29 53  1  0

+ 29 54  1  0

+ 29 55  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+120-23-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -1.9764    0.6156   -0.0028 C   0  0  0

+   -2.2035   -0.7839   -0.0013 C   0  0  0

+   -0.6586    1.1004   -0.0026 C   0  0  0

+   -3.0756    1.4921    0.0014 C   0  0  0

+   -1.1058   -1.6617    0.0004 C   0  0  0

+   -3.5230   -1.2672   -0.0010 C   0  0  0

+    0.3851    0.2190   -0.0009 C   0  0  0

+   -4.3393    0.9872    0.0068 C   0  0  0

+    0.1587   -1.1606    0.0005 C   0  0  0

+   -4.5624   -0.3886   -0.0022 C   0  0  0

+    1.6599    0.6893   -0.0011 O   0  0  0

+    2.5209   -0.4512    0.0008 C   0  0  0

+    3.9575    0.0040    0.0007 C   0  0  0

+    4.9485   -0.9014    0.0024 O   0  0  0

+    4.2174    1.1840   -0.0010 O   0  0  0

+   -0.4770    2.1315    0.0000 H   0  0  0

+   -2.9228    2.5278    0.0000 H   0  0  0

+   -1.2608   -2.6971    0.0000 H   0  0  0

+   -3.7056   -2.2981    0.0000 H   0  0  0

+   -5.1562    1.6420    0.0000 H   0  0  0

+    0.9740   -1.8173    0.0000 H   0  0  0

+   -5.5444   -0.7517    0.0000 H   0  0  0

+    1.6194   -0.9835    0.0000 H   0  0  0

+    2.9479   -1.4071    0.0000 H   0  0  0

+    5.7214   -1.6076    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+  7  9  2  0

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+  3 16  1  0

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+  6 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78448-08-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+    0.9922    0.7654   -0.0026 C   0  0  0

+   -0.4519    1.0024   -0.0003 C   0  0  0

+    1.6050    2.0216   -0.0020 C   0  0  0

+    1.8249   -0.4317    0.0002 C   0  0  0

+   -1.6236    0.1337   -0.0002 C   0  0  0

+   -0.6312    2.3884    0.0016 C   0  0  0

+    0.6143    2.9831    0.0005 N   0  0  0

+    3.0041    2.1139   -0.0038 C   0  0  0

+    3.2330   -0.2813   -0.0029 C   0  0  0

+    1.2675   -1.7154    0.0063 C   0  0  0

+   -2.9102    0.7256    0.0020 C   0  0  0

+   -1.5034   -1.2600   -0.0031 C   0  0  0

+   -1.9278    2.9225    0.0037 C   0  0  0

+    3.7918    1.0113   -0.0062 C   0  0  0

+    4.0449   -1.4267   -0.0003 C   0  0  0

+    2.0852   -2.8066    0.0092 C   0  0  0

+   -3.0262    2.1292    0.0035 C   0  0  0

+   -4.0480   -0.0975    0.0022 C   0  0  0

+   -2.6398   -2.0401   -0.0039 C   0  0  0

+    3.4697   -2.6616    0.0052 C   0  0  0

+   -3.9065   -1.4511    0.0003 C   0  0  0

+   -2.5269   -3.3943   -0.0072 O   0  0  0

+    0.7840    4.0180    0.0000 H   0  0  0

+    3.4530    3.0617    0.0000 H   0  0  0

+    0.2259   -1.8375    0.0000 H   0  0  0

+   -0.5553   -1.7082    0.0000 H   0  0  0

+   -2.0506    3.9640    0.0000 H   0  0  0

+    4.8346    1.1224    0.0000 H   0  0  0

+    5.0893   -1.3321    0.0000 H   0  0  0

+    1.6656   -3.7677    0.0000 H   0  0  0

+   -3.9788    2.5677    0.0000 H   0  0  0

+   -5.0055    0.3303    0.0000 H   0  0  0

+    4.0787   -3.5154    0.0000 H   0  0  0

+   -4.7601   -2.0603    0.0000 H   0  0  0

+   -2.4398   -4.4394    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  8 14  2  0

+  9 15  1  0

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+ 11 17  1  0

+ 11 18  1  0

+ 12 19  2  0

+ 15 20  2  0

+ 18 21  2  0

+ 19 22  1  0

+  6  7  1  0

+  9 14  1  0

+ 13 17  2  0

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+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13284-42-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.7520   -1.0075   -0.0988 C   0  0  0

+   -0.5388   -1.1347    0.1979 C   0  0  0

+    1.2912    0.3213   -0.5620 C   0  0  0

+   -1.4156   -0.0090    0.0770 C   0  0  0

+    2.3738    0.7986    0.4081 C   0  0  0

+   -2.1112    0.8840   -0.0190 N   0  0  0

+    1.3343   -1.7867    0.0000 H   0  0  0

+   -0.9225   -2.0286    0.0000 H   0  0  0

+    1.1474    1.2834    0.0000 H   0  0  0

+    0.3252    0.4364    0.0000 H   0  0  0

+    2.7662   -0.0915    0.0000 H   0  0  0

+    3.2639    1.1910    0.0000 H   0  0  0

+    1.9814    1.6887    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  3  0

+  1  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110-26-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    2.1005    0.0916    0.0340 C   0  0  0

+    0.9837    0.4835    0.6787 N   0  0  0

+    3.0882   -0.7542    0.7215 C   0  0  0

+    2.2892    0.4332   -1.1179 O   0  0  0

+    0.0000    1.3260   -0.0061 C   0  0  0

+    4.1902   -1.1410    0.0853 C   0  0  0

+   -0.9834    0.4767   -0.6829 N   0  0  0

+   -2.1000    0.0905   -0.0344 C   0  0  0

+   -3.0874   -0.7622   -0.7140 C   0  0  0

+   -2.2912    0.4470    1.1124 O   0  0  0

+   -4.1893   -1.1433   -0.0742 C   0  0  0

+    0.5408   -0.2849    0.0000 H   0  0  0

+    2.6453   -1.5226    0.0000 H   0  0  0

+    0.6099    1.9699    0.0000 H   0  0  0

+   -0.6126    1.9674    0.0000 H   0  0  0

+    4.3542   -2.0126    0.0000 H   0  0  0

+    4.8630   -0.5631    0.0000 H   0  0  0

+   -0.5407   -0.2918    0.0000 H   0  0  0

+   -2.6447   -1.5307    0.0000 H   0  0  0

+   -4.8594   -0.5624    0.0000 H   0  0  0

+   -4.3573   -2.0141    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  1  0

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+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-29-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -1.3161   -0.0268    0.0037 C   0  0  0

+   -0.8028   -1.3109    0.0031 C   0  0  0

+   -0.4631    1.0611    0.0028 C   0  0  0

+   -2.7811    0.1832   -0.0008 N   0  3  0

+    0.5641   -1.5095    0.0015 C   0  0  0

+    0.9050    0.8678    0.0012 C   0  0  0

+   -3.2343    1.3138   -0.0002 O   0  0  0

+   -3.5336   -0.7745   -0.0050 O   0  5  0

+    1.4224   -0.4193    0.0005 C   0  0  0

+    2.7676   -0.6121   -0.0006 O   0  0  0

+    3.3706    0.6835   -0.0014 C   0  0  0

+    4.8935    0.5372   -0.0027 C   0  0  0

+   -1.4446   -2.1254    0.0000 H   0  0  0

+   -0.8504    2.0231    0.0000 H   0  0  0

+    0.9485   -2.4726    0.0000 H   0  0  0

+    1.5445    1.6842    0.0000 H   0  0  0

+    3.5858    1.6979    0.0000 H   0  0  0

+    2.3870    1.0120    0.0000 H   0  0  0

+    4.7943   -0.4950    0.0000 H   0  0  0

+    5.9257    0.4380    0.0000 H   0  0  0

+    4.9927    1.5694    0.0000 H   0  0  0

+  1  2  1  0

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+  6  9  2  0

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+  6 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5306-96-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    0.6904   -0.7173   -0.0014 C   0  0  0

+   -0.6904   -0.7173   -0.0008 C   0  0  0

+    1.3848    0.4855   -0.0008 C   0  0  0

+    1.4438   -2.0224    0.0036 C   0  0  0

+   -1.3848    0.4855    0.0004 C   0  0  0

+   -1.4439   -2.0224   -0.0019 C   0  0  0

+    0.6906    1.6878    0.0004 C   0  0  0

+    2.7848    0.4855   -0.0010 N   0  0  0

+   -0.6906    1.6878    0.0010 C   0  0  0

+   -2.7848    0.4855    0.0006 N   0  0  0

+    0.5417   -2.5432    0.0000 H   0  0  0

+    1.9646   -2.9245    0.0000 H   0  0  0

+    2.3459   -1.5016    0.0000 H   0  0  0

+   -2.3460   -1.5016    0.0000 H   0  0  0

+   -1.9647   -2.9245    0.0000 H   0  0  0

+   -0.5418   -2.5432    0.0000 H   0  0  0

+    1.2114    2.5899    0.0000 H   0  0  0

+    3.3056   -0.4166    0.0000 H   0  0  0

+    3.3056    1.3876    0.0000 H   0  0  0

+   -1.2114    2.5899    0.0000 H   0  0  0

+   -3.3056    1.3876    0.0000 H   0  0  0

+   -3.3056   -0.4166    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  7  2  0

+  3  8  1  0

+  5  9  2  0

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+  7  9  1  0

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+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+24085-08-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 51                          1 V2000

+   -3.0530    0.6922   -0.1790 C   0  0  0

+   -3.9349    1.0254    0.8566 C   0  0  0

+   -1.6033    0.7045    0.0553 C   0  0  0

+   -3.5585    0.3417   -1.4370 C   0  0  0

+   -5.2828    1.0133    0.6363 C   0  0  0

+   -0.6565    0.3455   -1.0609 C   0  0  0

+   -1.1679    1.0035    1.1472 O   0  0  0

+   -4.9188    0.3271   -1.6469 C   0  0  0

+   -5.7852    0.6709   -0.6146 C   0  0  0

+   -6.2292    1.3718    1.7529 C   0  0  0

+    0.6903    0.1370   -0.5126 N   0  0  0

+   -7.1253    0.6613   -0.8254 O   0  0  0

+   -5.4810    1.6831    2.9299 O   0  0  0

+    1.2664   -1.0070   -1.2317 C   0  0  0

+    1.4852    1.3144   -0.8865 C   0  0  0

+    1.0134   -2.2706   -0.4504 C   0  0  0

+    0.8797    2.5637   -0.2436 C   0  0  0

+    2.9236    1.1350   -0.3970 C   0  0  0

+    1.4802    1.4707   -2.4085 C   0  0  0

+    0.1107   -3.2052   -0.9212 C   0  0  0

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+    0.5940    1.4424    0.0000 H   0  0  0

+   -0.6746   -2.7935    0.0000 H   0  0  0

+    2.4560   -2.0533    0.0000 H   0  0  0

+   -0.8885   -4.8091    0.0000 H   0  0  0

+    2.2412   -4.0693    0.0000 H   0  0  0

+    0.7587   -5.4501    0.0000 H   0  0  0

+   14.3822    1.3529    0.0000 H   0  0  0

+  1  2  1  0

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+ 23 49  1  0

+ 24 50  1  0

+ 25 51  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6638-64-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -0.2138   -0.6064    0.0185 C   0  0  0

+   -1.6809   -0.7677    0.0321 C   0  0  0

+    0.3261    0.6738    0.2183 C   0  0  0

+    0.6313   -1.6926   -0.1928 C   0  0  0

+   -2.4680    0.4053   -0.0099 C   0  0  0

+   -2.2976   -2.0096    0.0841 C   0  0  0

+   -0.4963    1.7335    0.4283 O   0  0  0

+    1.7024    0.8444    0.2022 C   0  0  0

+    1.9974   -1.5043   -0.2034 C   0  0  0

+   -1.7609    1.6988   -0.0607 C   0  0  0

+   -3.8545    0.3114   -0.0013 C   0  0  0

+   -3.6766   -2.0843    0.0929 C   0  0  0

+    2.5299   -0.2405   -0.0055 C   0  0  0

+   -2.2892    2.6920   -0.5220 O   0  0  0

+   -4.4491   -0.9333    0.0498 C   0  0  0

+    3.9979   -0.0516   -0.0214 N   0  3  0

+    4.7327   -1.0057   -0.2043 O   0  0  0

+    4.4711    1.0578    0.1484 O   0  5  0

+    0.2413   -2.6515    0.0000 H   0  0  0

+   -1.7286   -2.8743    0.0000 H   0  0  0

+    2.1035    1.7987    0.0000 H   0  0  0

+    2.6276   -2.3256    0.0000 H   0  0  0

+   -4.4359    1.1679    0.0000 H   0  0  0

+   -4.1387   -3.0106    0.0000 H   0  0  0

+   -5.4815   -1.0085    0.0000 H   0  0  0

+  1  2  1  0

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+  4 19  1  0

+  6 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-40-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -1.0924   -0.0709    0.0641 C   0  0  0

+   -2.3004    0.7143    0.0215 C   0  0  0

+    0.2351    0.5630    0.1072 C   0  0  0

+   -1.2360   -1.4430    0.0686 C   0  0  0

+   -3.4675    0.0421   -0.0161 C   0  0  0

+    1.3453   -0.2001    0.1465 N   0  0  0

+    0.3303    1.7758    0.1073 O   0  0  0

+   -2.9528   -1.6627    0.0167 S   0  0  0

+   -4.8429    0.5876   -0.0633 N   0  3  0

+    2.6078    0.3965    0.0574 C   0  0  0

+   -5.7973   -0.1686   -0.0936 O   0  0  0

+   -5.0202    1.7926   -0.0719 O   0  5  0

+    3.7472   -0.3945   -0.0344 C   0  0  0

+    2.7250    1.7798    0.0548 C   0  0  0

+    4.9922    0.1984   -0.1227 C   0  0  0

+    3.6062   -2.1247   -0.0376 Cl  0  0  0

+    3.9729    2.3659   -0.0338 C   0  0  0

+    5.1049    1.5769   -0.1197 C   0  0  0

+   -2.2725    1.7512    0.0000 H   0  0  0

+   -0.4941   -2.1680    0.0000 H   0  0  0

+    1.2620   -1.2341    0.0000 H   0  0  0

+    1.8736    2.3724    0.0000 H   0  0  0

+    5.8460   -0.3907    0.0000 H   0  0  0

+    4.0608    3.3995    0.0000 H   0  0  0

+    6.0433    2.0190    0.0000 H   0  0  0

+  1  2  1  0

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+  5  8  1  0

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+  4 20  1  0

+  6 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 17 24  1  0

+ 18 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+134514-27-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.7698    0.1510    0.0119 C   0  0  0

+   -0.3177   -1.1573   -0.0932 C   0  0  0

+    0.1360    1.1908    0.0995 C   0  0  0

+   -2.2228    0.4327    0.0241 N   0  3  0

+    1.0457   -1.4220   -0.1101 C   0  0  0

+   -1.2361   -2.2101   -0.1819 N   0  0  0

+    1.4982    0.9282    0.0824 C   0  0  0

+   -2.7005    1.2034   -0.7891 O   0  0  0

+   -2.9408   -0.1061    0.8473 O   0  5  0

+    1.9522   -0.3822   -0.0225 C   0  0  0

+    2.4167    1.9833    0.1708 N   0  0  0

+    3.2785   -0.6388   -0.0384 F   0  0  0

+   -0.2026    2.1732    0.0000 H   0  0  0

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+   -2.2558   -2.0101    0.0000 H   0  0  0

+   -0.8995   -3.1932    0.0000 H   0  0  0

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+  7 10  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6151-25-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 38                          1 V2000

+   -2.7038    2.0130   -0.2990 C   0  0  0

+   -3.1672    1.0526    0.6170 C   0  0  0

+   -1.6609    1.6218   -1.2607 C   0  0  0

+   -3.2270    3.3128   -0.2831 C   0  0  0

+   -2.6538   -0.1953    0.5988 O   0  0  0

+   -4.1496    1.4018    1.5313 C   0  0  0

+   -1.1851    0.2863   -1.2008 C   0  0  0

+   -1.2219    2.4154   -2.0778 O   0  0  0

+   -4.2017    3.6430    0.6396 C   0  0  0

+   -2.7798    4.2406   -1.1669 O   0  0  0

+   -1.7008   -0.5677   -0.2727 C   0  0  0

+   -4.6664    2.6876    1.5375 C   0  0  0

+   -0.2214   -0.1379   -2.0629 O   0  0  0

+   -1.1953   -1.9520   -0.2233 C   0  0  0

+   -5.6283    3.0211    2.4356 O   0  0  0

+   -0.3026   -2.3365    0.7812 C   0  0  0

+   -1.6119   -2.8844   -1.1775 C   0  0  0

+    0.1680   -3.6350    0.8228 C   0  0  0

+   -1.1382   -4.1779   -1.1296 C   0  0  0

+   -0.2474   -4.5579   -0.1354 C   0  0  0

+    1.0369   -4.0123    1.7985 O   0  0  0

+    0.2169   -5.8342   -0.0931 O   0  0  0

+   13.0184    1.0050   -0.1155 O   0  0  0

+   21.4947    2.5696    0.7227 O   0  0  0

+   -4.6939    0.8350    0.0000 H   0  0  0

+   -4.5046    4.3681    0.0000 H   0  0  0

+   -2.4386    4.9485    0.0000 H   0  0  0

+    0.4978   -0.4545    0.0000 H   0  0  0

+   -6.3708    3.2785    0.0000 H   0  0  0

+    0.2692   -1.7975    0.0000 H   0  0  0

+   -2.3973   -2.8572    0.0000 H   0  0  0

+   -1.7082   -4.7189    0.0000 H   0  0  0

+    1.7577   -4.3253    0.0000 H   0  0  0

+    0.4855   -6.5727    0.0000 H   0  0  0

+   12.2326    1.0050    0.0000 H   0  0  0

+   13.8042    1.0050    0.0000 H   0  0  0

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+   22.2805    2.5696    0.0000 H   0  0  0

+  1  2  2  0

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+ 21 33  1  0

+ 22 34  1  0

+ 23 35  1  0

+ 23 36  1  0

+ 24 37  1  0

+ 24 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+35282-72-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -1.9037   -0.5738    0.0524 C   0  0  0

+   -2.9347   -1.4652    0.3698 C   0  0  0

+   -2.2062    0.7531   -0.2715 C   0  0  0

+   -0.6064   -0.9962    0.0644 N   0  0  0

+   -4.2414   -1.0339    0.3622 C   0  0  0

+   -3.5159    1.1769   -0.2769 C   0  0  0

+    0.3427   -0.1731   -0.2284 N   0  0  0

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+   -5.8619    0.7199    0.0327 N   0  0  0

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+    1.9474   -1.9183    0.1181 C   0  0  0

+   -6.1766    2.1098   -0.3068 C   0  0  0

+   -6.9398   -0.2149    0.3652 C   0  0  0

+    3.9823   -0.1413   -0.5186 C   0  0  0

+    3.2613   -2.3381    0.1285 C   0  0  0

+    4.2762   -1.4537   -0.1913 C   0  0  0

+    5.0953    0.8155   -0.8602 C   0  0  0

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+   -6.2697   -0.9875    0.0000 H   0  0  0

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+    5.2480   -1.7724    0.0000 H   0  0  0

+    5.3686   -0.1700    0.0000 H   0  0  0

+    6.1035    0.6435    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111712-50-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.5318    0.1724   -0.9714 C   0  0  0

+   -0.9651    0.2182   -1.2843 C   0  0  0

+    0.9644    1.5031   -0.3524 C   0  0  0

+    0.8921   -1.2874    0.2953 Br  0  0  0

+   -1.3976   -1.1125   -1.9033 C   0  0  0

+   -1.9724    0.5270    0.3755 Br  0  0  0

+    2.7284    1.4491    0.0164 Cl  0  0  0

+    1.6174    0.1331    0.0000 H   0  0  0

+   -0.7877    1.2899    0.0000 H   0  0  0

+    1.1000    2.5809    0.0000 H   0  0  0

+   -0.0958    1.7399    0.0000 H   0  0  0

+   -2.4307   -0.7767    0.0000 H   0  0  0

+   -1.7334   -2.1456    0.0000 H   0  0  0

+   -0.3645   -1.4483    0.0000 H   0  0  0

+  1  2  1  0

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+  3 10  1  0

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+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97284-34-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 29                          1 V2000

+    1.0620    0.0173   -0.0020 C   0  0  0

+   -0.3862   -0.2253   -0.0020 C   0  0  0

+    1.5228    1.4186   -0.0010 C   0  0  0

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+   -0.8706   -1.6189   -0.0028 C   0  0  0

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+    1.4223   -2.3770    0.0079 C   0  0  0

+    3.3504   -0.6944    0.0025 C   0  0  0

+   -0.7818    2.1616    0.0010 C   0  0  0

+   -2.6766    0.4211    0.0008 C   0  0  0

+    0.1418   -2.6877   -0.0039 C   0  0  0

+   -2.1614   -1.8373   -0.0031 C   0  0  0

+    3.7693    0.5537   -0.0025 C   0  0  0

+   -3.0374   -0.8048    0.0005 N   0  0  0

+   -3.6160    1.4072    0.0027 O   0  0  0

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+   -0.1587   -3.7051    0.0000 H   0  0  0

+   -2.5250   -2.8339    0.0000 H   0  0  0

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+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 17 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+140695-21-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 59                          1 V2000

+    5.6338    0.8594   -0.6881 C   0  0  0

+    6.4792    0.8682    0.3554 O   0  0  0

+    6.3418    0.6214   -1.8068 C   0  0  0

+    4.1438    1.0735   -0.6170 C   0  0  0

+    7.7290    0.6377   -0.0789 C   0  0  0

+    7.6925    0.4785   -1.4141 C   0  0  0

+    3.3139   -0.5230   -0.3863 S   0  0  0

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+    1.5853    0.0247   -0.3372 C   0  0  0

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+    0.6716   -1.1872   -0.1440 C   0  0  0

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+   -0.7245   -0.7448   -0.1043 N   0  0  0

+   -1.7326   -1.6647    0.0624 C   0  0  0

+   -3.0427   -1.2496    0.0997 N   0  0  0

+   -1.4462   -2.9303    0.1851 N   0  0  0

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+   -0.8902   -5.0993    0.0000 H   0  0  0

+   -6.1708   -0.9831    0.0000 H   0  0  0

+   -6.3738    2.2632    0.0000 H   0  0  0

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+   -6.6830    3.6638    0.0000 H   0  0  0

+   -4.6258    4.1097    0.0000 H   0  0  0

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+ 28 57  1  0

+ 30 58  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+671-16-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 35                          1 V2000

+   -0.7879    0.3500   -0.0905 C   0  0  0

+   -2.2321    0.5408    0.1618 C   0  0  0

+    0.0832    1.4394   -0.0362 C   0  0  0

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+   -5.0857   -1.5997    0.9688 C   0  0  0

+    3.3892   -0.2021   -0.8206 C   0  0  0

+    4.0729   -0.4968    0.4458 N   0  0  0

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+    6.2154    0.3457    0.8922 C   0  0  0

+   -0.2958    2.3885    0.0000 H   0  0  0

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+    5.3865    0.9435    0.0000 H   0  0  0

+  1  2  1  0

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+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146177-57-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.5401   -0.5628   -0.0017 C   0  0  0

+   -0.9135   -0.7072   -0.0008 C   0  0  0

+    1.0873    0.7230   -0.0014 C   0  0  0

+    1.5685   -1.4413    0.0026 N   0  0  0

+   -1.7138    0.4626    0.0003 C   0  0  0

+   -1.4935   -1.9064   -0.0015 N   0  0  0

+    0.2555    1.8454   -0.0003 C   0  0  0

+    2.4613    0.5549   -0.0018 N   0  0  0

+    2.7050   -0.7867   -0.0002 C   0  0  0

+   -1.0964    1.7277    0.0010 C   0  0  0

+   -3.0458    0.3461    0.0010 N   0  0  0

+   -2.8062   -1.9961   -0.0012 C   0  0  0

+    3.4667    1.6205   -0.0017 C   0  0  0

+    3.9566   -1.3671    0.0028 N   0  0  0

+   -1.9495    2.9700    0.0017 C   0  0  0

+   -3.5962   -0.8477    0.0008 C   0  0  0

+    0.6810    2.7905    0.0000 H   0  0  0

+   -3.2570   -2.9294    0.0000 H   0  0  0

+    4.2206    0.9092    0.0000 H   0  0  0

+    4.1780    2.3744    0.0000 H   0  0  0

+    2.7128    2.3318    0.0000 H   0  0  0

+    4.0491   -2.3994    0.0000 H   0  0  0

+    4.8043   -0.7708    0.0000 H   0  0  0

+   -1.0951    3.5567    0.0000 H   0  0  0

+   -2.5362    3.8244    0.0000 H   0  0  0

+   -2.8039    2.3833    0.0000 H   0  0  0

+   -4.6289   -0.9360    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 11 16  2  0

+  7 10  2  0

+  8  9  1  0

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+  7 17  1  0

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+ 14 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7258-52-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 34                          1 V2000

+   -0.2391   -0.3196    0.0236 C   0  0  0

+   -1.3839    0.4842    0.0590 C   0  0  0

+    1.1041    0.2677    0.0172 C   0  0  0

+   -0.3647   -1.7253   -0.0128 C   0  0  0

+   -2.6188   -0.0992    0.0646 C   0  0  0

+   -1.5212    1.9916    0.0944 C   0  0  0

+    2.2219   -0.5959   -0.0210 C   0  0  0

+    1.2976    1.6499    0.0490 C   0  0  0

+   -1.6459   -2.2943   -0.0116 C   0  0  0

+    0.7933   -2.5364   -0.0501 C   0  0  0

+   -2.7425   -1.4877    0.0356 C   0  0  0

+   -3.6932    0.9686    0.1043 C   0  0  0

+   -2.9821    2.2719   -0.3174 C   0  0  0

+    2.0290   -1.9968   -0.0507 C   0  0  0

+    3.5110   -0.0446   -0.0284 C   0  0  0

+    2.5662    2.1559    0.0421 C   0  0  0

+    3.6683    1.3100    0.0022 C   0  0  0

+   -0.4697    1.9888    0.0000 H   0  0  0

+   -1.4203    3.0382    0.0000 H   0  0  0

+    0.4703    2.2989    0.0000 H   0  0  0

+   -1.7594   -3.3396    0.0000 H   0  0  0

+    0.6887   -3.5826    0.0000 H   0  0  0

+   -3.7009   -1.9202    0.0000 H   0  0  0

+   -4.5647    1.5569    0.0000 H   0  0  0

+   -4.3609    0.1563    0.0000 H   0  0  0

+   -2.6785    3.2786    0.0000 H   0  0  0

+   -3.9521    2.6776    0.0000 H   0  0  0

+    2.8674   -2.6314    0.0000 H   0  0  0

+    4.3537   -0.6735    0.0000 H   0  0  0

+    2.7104    3.1974    0.0000 H   0  0  0

+    4.6366    1.7197    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  2  0

+ 15 17  2  0

+  9 11  2  0

+ 10 14  2  0

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+  6 18  1  0

+  6 19  1  0

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+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+87633-43-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 46                          1 V2000

+    1.9702   -0.1952   -0.0524 C   0  0  0

+    0.8131   -0.9952    0.0427 C   0  0  0

+    1.9879    1.2463   -0.2702 C   0  0  0

+    3.2866   -0.6527    0.0526 C   0  0  0

+   -0.4551   -0.2492   -0.0720 C   0  0  0

+    1.0345   -2.3403    0.2353 C   0  0  0

+    0.6915    1.9918   -0.4414 C   0  0  0

+    3.2744    1.5801   -0.2779 C   0  0  0

+    4.0641    0.4570   -0.0867 N   0  0  0

+    3.4744   -2.0192    0.2566 C   0  0  0

+   -0.4448    1.2206    0.2466 C   0  0  1

+   -1.5458   -0.9005   -0.4437 C   0  0  0

+    2.3395   -2.8187    0.3310 C   0  0  0

+    5.5283    0.4632   -0.0378 C   0  0  0

+   -1.7088    1.8868   -0.0328 N   0  0  0

+   -2.8687   -0.1873   -0.5547 C   0  0  2

+   -2.8204    1.0297    0.3776 C   0  0  0

+   -1.7561    3.0789    0.8243 C   0  0  0

+   -3.9927   -1.1255   -0.1107 C   0  0  0

+   -5.2472   -0.4492   -0.2159 O   0  0  0

+   -6.2512   -1.3724    0.2104 C   0  0  0

+    0.2303   -3.0058    0.0000 H   0  0  0

+    1.3420    2.8082    0.0000 H   0  0  0

+   -0.0178    2.7576    0.0000 H   0  0  0

+    3.6343    2.5599    0.0000 H   0  0  0

+    4.4316   -2.4355    0.0000 H   0  0  0

+    0.4758    0.7286    0.0000 H   0  0  0

+   -1.5229   -1.9441    0.0000 H   0  0  0

+    2.4760   -3.8536    0.0000 H   0  0  0

+    5.5327   -0.5806    0.0000 H   0  0  0

+    6.5721    0.4676    0.0000 H   0  0  0

+    5.5239    1.5070    0.0000 H   0  0  0

+   -3.8052    0.2737    0.0000 H   0  0  0

+   -3.2505    1.9808    0.0000 H   0  0  0

+   -3.8450    0.8300    0.0000 H   0  0  0

+   -0.7131    3.1203    0.0000 H   0  0  0

+   -1.7975    4.1219    0.0000 H   0  0  0

+   -2.7991    3.0375    0.0000 H   0  0  0

+   -4.6004   -1.9742    0.0000 H   0  0  0

+   -3.2277   -1.8357    0.0000 H   0  0  0

+   -6.9577   -0.6040    0.0000 H   0  0  0

+   -7.0196   -2.0789    0.0000 H   0  0  0

+   -5.5447   -2.1408    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

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+ 19 20  1  0

+ 20 21  1  0

+  7 11  1  0

+  8  9  1  0

+ 10 13  1  0

+ 16 17  1  0

+  6 22  1  0

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+ 18 38  1  0

+ 19 39  1  0

+ 19 40  1  0

+ 21 41  1  0

+ 21 42  1  0

+ 21 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+29128-23-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.3022    0.0005    0.0038 C   0  0  0

+    0.3964   -1.2048   -0.0073 C   0  0  0

+    0.3976    1.2056    0.0127 C   0  0  0

+   -1.7861    0.0012   -0.0002 C   0  0  0

+    1.7768   -1.1995   -0.0094 C   0  0  0

+   -0.3402   -2.4887   -0.0174 N   0  3  0

+    1.7776    1.1991    0.0106 C   0  0  0

+   -0.3378    2.4901    0.0241 N   0  3  0

+   -2.4822    0.0590   -1.2060 C   0  0  0

+   -2.4884   -0.0618    1.2014 C   0  0  0

+    2.4662   -0.0007   -0.0004 C   0  0  0

+    0.2664   -3.5397    0.0876 O   0  0  0

+   -1.5529   -2.4942   -0.1307 O   0  5  0

+    0.2693    3.5405   -0.0835 O   0  0  0

+   -1.5502    2.4967    0.1409 O   0  5  0

+   -3.8622    0.0594   -1.2038 C   0  0  0

+   -3.8688   -0.0608    1.1919 C   0  0  0

+    3.9464   -0.0013   -0.0027 N   0  3  0

+   -4.5546    0.0025   -0.0074 C   0  0  0

+    4.5559    1.0532    0.0052 O   0  0  0

+    4.5550   -1.0564   -0.0124 O   0  5  0

+    2.2968   -2.0944    0.0000 H   0  0  0

+    2.2984    2.0936    0.0000 H   0  0  0

+   -2.4392    1.0931    0.0000 H   0  0  0

+   -2.4425   -1.0958    0.0000 H   0  0  0

+   -3.9045    1.0935    0.0000 H   0  0  0

+   -3.9168   -1.0947    0.0000 H   0  0  0

+   -5.5896    0.0077    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

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+  7 11  1  0

+ 17 19  2  0

+  5 22  1  0

+  7 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 19 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+260-94-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+   -1.1963    0.7650   -0.0029 C   0  0  0

+   -1.1588   -0.7008   -0.0009 C   0  0  0

+   -0.0001    1.4865   -0.0030 C   0  0  0

+   -2.4456    1.4181    0.0010 C   0  0  0

+   -0.0001   -1.3504    0.0006 N   0  0  0

+   -2.3832   -1.4033   -0.0009 C   0  0  0

+    1.1965    0.7650   -0.0010 C   0  0  0

+   -3.5859    0.6800    0.0066 C   0  0  0

+    1.1590   -0.7008    0.0002 C   0  0  0

+   -3.5530   -0.7145   -0.0029 C   0  0  0

+    2.4454    1.4179   -0.0004 C   0  0  0

+    2.3829   -1.4032    0.0013 C   0  0  0

+    3.5860    0.6798    0.0019 C   0  0  0

+    3.5532   -0.7143    0.0004 C   0  0  0

+   -0.0002    2.5334    0.0000 H   0  0  0

+   -2.4941    2.4639    0.0000 H   0  0  0

+   -2.3891   -2.4502    0.0000 H   0  0  0

+   -4.5114    1.1694    0.0000 H   0  0  0

+   -4.4557   -1.2448    0.0000 H   0  0  0

+    2.4939    2.4637    0.0000 H   0  0  0

+    2.3887   -2.4501    0.0000 H   0  0  0

+    4.5115    1.1692    0.0000 H   0  0  0

+    4.4559   -1.2446    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

+  4  8  2  0

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+  3 15  1  0

+  4 16  1  0

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+  8 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+74011-58-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 42                          1 V2000

+    0.3311    0.3391   -0.0923 C   0  0  0

+    0.9549   -0.9157    0.0188 C   0  0  0

+    1.0922    1.4809   -0.1920 N   0  0  0

+   -0.9945    0.4152   -0.0948 N   0  0  0

+    2.4243   -0.9808    0.0262 C   0  0  0

+    0.1758   -2.0751    0.1205 C   0  0  0

+    2.4322    1.4650   -0.1888 C   0  0  0

+    0.4075    2.7710   -0.3064 C   0  0  0

+   -1.7501   -0.6654    0.0051 C   0  0  0

+    3.1539    0.2941   -0.0852 C   0  0  0

+    3.0130   -2.0439    0.1208 O   0  0  0

+   -1.1871   -1.9418    0.1077 C   0  0  0

+    0.1676    3.3466    1.0907 C   0  0  0

+   -3.1291   -0.5314   -0.0025 N   0  0  0

+    4.6234    0.3180   -0.0861 C   0  0  0

+   -1.9801   -3.0314    0.2033 F   0  0  0

+   -3.4788    0.1610   -1.2488 C   0  0  0

+   -3.4708    0.3762    1.0997 C   0  0  0

+    5.3163   -0.8339    0.0156 O   0  0  0

+    5.2141    1.3764   -0.1786 O   0  0  0

+   -4.9794    0.4541   -1.2706 C   0  0  0

+   -4.9714    0.6693    1.0780 C   0  0  0

+   -5.3211    1.3617   -0.1684 N   0  0  0

+    0.6140   -3.0040    0.0000 H   0  0  0

+    2.9382    2.3588    0.0000 H   0  0  0

+   -0.6147    2.8712    0.0000 H   0  0  0

+   -0.1642    1.9177    0.0000 H   0  0  0

+    1.1156    3.7417    0.0000 H   0  0  0

+   -0.2275    4.2946    0.0000 H   0  0  0

+   -0.7804    2.9515    0.0000 H   0  0  0

+   -2.4830    0.4126    0.0000 H   0  0  0

+   -3.5068    1.1877    0.0000 H   0  0  0

+   -2.4596    0.5558    0.0000 H   0  0  0

+   -3.4620    1.4032    0.0000 H   0  0  0

+    5.8457   -1.7140    0.0000 H   0  0  0

+   -5.9906    0.2745    0.0000 H   0  0  0

+   -4.9882   -0.5729    0.0000 H   0  0  0

+   -5.9672    0.4177    0.0000 H   0  0  0

+   -4.9434   -0.3574    0.0000 H   0  0  0

+   -5.7341    2.3020    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  2  0

+  8 13  1  0

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+ 12 16  1  0

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+  7 10  2  0

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+ 17 31  1  0

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+ 19 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+ 23 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+58337-49-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 24                          1 V2000

+    1.5667   -0.4780    0.2854 C   0  0  2

+    0.1274   -0.9064   -0.0073 C   0  0  0

+    1.9050    0.6888   -0.5333 N   0  0  0

+    2.5046   -1.6110   -0.0429 C   0  0  0

+   -1.0015    0.4574    0.3879 S   0  0  0

+    2.7956    1.5938   -0.0813 C   0  0  0

+    3.7564   -1.3493   -0.4507 O   0  0  0

+    2.1298   -2.7549    0.0610 O   0  0  0

+   -2.5871   -0.3110   -0.0436 C   0  0  0

+    3.1436    2.7941   -0.9235 C   0  0  0

+    3.3169    1.4423    1.0032 O   0  0  0

+   -3.7221    0.6819    0.2147 C   0  0  0

+   -5.2980   -0.0819   -0.2142 Cl  0  0  0

+    2.5763   -0.2685    0.0000 H   0  0  0

+   -0.7477   -1.4518    0.0000 H   0  0  0

+    0.5510   -1.8465    0.0000 H   0  0  0

+    1.0152    1.2099    0.0000 H   0  0  0

+    4.7657   -1.1383    0.0000 H   0  0  0

+   -3.3634   -0.9897    0.0000 H   0  0  0

+   -2.0178   -1.1707    0.0000 H   0  0  0

+    4.1340    2.5070    0.0000 H   0  0  0

+    3.4307    3.7845    0.0000 H   0  0  0

+    2.1532    3.0812    0.0000 H   0  0  0

+   -2.9459    1.3606    0.0000 H   0  0  0

+   -4.2914    1.5416    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  4  7  1  0

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+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-87-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.5134    0.0049    0.2826 C   0  0  0

+    1.4516    0.0104    1.2980 C   0  0  0

+    0.9235   -0.0037   -1.0373 C   0  0  0

+   -0.9566    0.0020    0.6148 C   0  0  0

+    2.7997    0.0073    0.9933 C   0  0  0

+    2.2720   -0.0069   -1.3421 C   0  0  0

+   -1.7340    1.4700   -0.0861 Cl  0  0  0

+   -1.7262   -1.4742   -0.0774 Cl  0  0  0

+    3.2100   -0.0014   -0.3270 C   0  0  0

+    1.4498    1.0215    0.0000 H   0  0  0

+    0.9117   -1.0147    0.0000 H   0  0  0

+   -1.9677   -0.0013    0.0000 H   0  0  0

+    2.8116    1.0183    0.0000 H   0  0  0

+    2.2738   -1.0180    0.0000 H   0  0  0

+    4.2210   -0.0092    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6  9  2  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1204-68-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+    0.7312   -0.4369   -0.0148 C   0  0  0

+   -0.4845    0.2508   -0.0280 N   0  0  0

+    1.1812   -1.0328    1.1568 C   0  0  0

+    1.4901   -0.5313   -1.1741 C   0  0  0

+   -1.6881   -0.3993   -0.5524 C   0  0  0

+   -0.5560    1.6221    0.4825 C   0  0  0

+    2.3833   -1.7123    1.1663 C   0  0  0

+    2.6916   -1.2124   -1.1576 C   0  0  0

+   -2.3134   -1.2709    0.5385 C   0  0  0

+    0.1306    2.5696   -0.5032 C   0  0  0

+    3.1390   -1.7999    0.0113 C   0  0  0

+   -3.7947   -2.0710   -0.1069 Cl  0  0  0

+    0.0426    4.2573    0.1251 Cl  0  0  0

+    4.4507   -2.5418    0.0256 C   0  0  0

+    0.5040   -1.8061    0.0000 H   0  0  0

+    1.8132    0.4445    0.0000 H   0  0  0

+   -1.8139    0.6209    0.0000 H   0  0  0

+   -2.6841   -0.1452    0.0000 H   0  0  0

+   -1.1752    2.4426    0.0000 H   0  0  0

+   -1.5218    1.2703    0.0000 H   0  0  0

+    2.0649   -2.6897    0.0000 H   0  0  0

+    3.3677   -0.4381    0.0000 H   0  0  0

+   -2.1876   -2.2911    0.0000 H   0  0  0

+   -1.3174   -1.5250    0.0000 H   0  0  0

+    0.7498    1.7491    0.0000 H   0  0  0

+    1.0964    2.9214    0.0000 H   0  0  0

+    3.9446   -3.4365    0.0000 H   0  0  0

+    5.3454   -3.0479    0.0000 H   0  0  0

+    4.9568   -1.6471    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7 11  1  0

+  9 12  1  0

+ 10 13  1  0

+ 11 14  1  0

+  8 11  2  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7297-53-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    1.4885   -0.5797    0.0073 C   0  0  0

+    2.4754   -1.5691    0.0081 C   0  0  0

+    1.8593    0.7674    0.0028 C   0  0  0

+    0.0632   -0.9554    0.0052 C   0  0  0

+    3.8069   -1.2100    0.0044 C   0  0  0

+    3.1951    1.1114   -0.0009 C   0  0  0

+   -0.8822   -0.0024    0.0045 C   0  0  0

+    4.1667    0.1264   -0.0001 C   0  0  0

+   -2.3074   -0.3781    0.0023 C   0  0  0

+    5.5981    0.5037   -0.0036 N   0  3  0

+   -3.2941    0.6113    0.0015 C   0  0  0

+   -2.6780   -1.7252   -0.0048 C   0  0  0

+    5.9180    1.6790   -0.0076 O   0  0  0

+    6.4558   -0.3610   -0.0025 O   0  5  0

+   -4.6267    0.2517   -0.0005 C   0  0  0

+   -4.0137   -2.0701   -0.0067 C   0  0  0

+   -4.9860   -1.0860   -0.0012 C   0  0  0

+   -5.8549    1.4786   -0.0014 Cl  0  0  0

+    2.2069   -2.5718    0.0000 H   0  0  0

+    1.1314    1.5074    0.0000 H   0  0  0

+   -0.2095   -1.9569    0.0000 H   0  0  0

+    4.5410   -1.9438    0.0000 H   0  0  0

+    3.4721    2.1118    0.0000 H   0  0  0

+   -0.6095    0.9991    0.0000 H   0  0  0

+   -3.0257    1.6140    0.0000 H   0  0  0

+   -1.9498   -2.4649    0.0000 H   0  0  0

+   -4.2899   -3.0707    0.0000 H   0  0  0

+   -5.9895   -1.3513    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+  9 12  2  0

+ 10 13  2  0

+ 10 14  1  0

+ 11 15  2  0

+ 12 16  1  0

+ 15 17  1  0

+ 15 18  1  0

+  6  8  2  0

+ 16 17  2  0

+  2 19  1  0

+  3 20  1  0

+  4 21  1  0

+  5 22  1  0

+  6 23  1  0

+  7 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106323-85-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    1.2256   -0.3134    0.4093 C   0  0  0

+   -0.2478   -0.2028    0.5465 C   0  0  0

+    1.9605    0.7478   -0.1148 C   0  0  0

+    1.8798   -1.4769    0.8095 C   0  0  0

+   -1.0788   -0.5923   -0.5017 C   0  0  0

+   -0.8056    0.2858    1.7264 C   0  0  0

+    3.3310    0.6397   -0.2397 C   0  0  0

+    1.2731    1.9888   -0.5372 N   0  3  0

+    3.2503   -1.5742    0.6801 C   0  0  0

+   -2.4487   -0.4872   -0.3686 C   0  0  0

+   -2.1764    0.3866    1.8486 C   0  0  0

+    3.9745   -0.5193    0.1542 C   0  0  0

+    1.9002    2.8742   -1.0906 O   0  0  0

+    0.0803    2.1245   -0.3314 O   0  5  0

+   -2.9967    0.0037    0.8024 C   0  0  0

+   -3.3329   -0.9003   -1.4816 N   0  3  0

+    5.4443   -0.6296    0.0173 N   0  3  0

+   -4.4664    0.1140    0.9393 N   0  3  0

+   -3.2576   -2.0293   -1.9323 O   0  0  0

+   -4.1356   -0.1111   -1.9467 O   0  5  0

+    6.0133   -1.6494    0.3636 O   0  0  0

+    6.0846    0.2993   -0.4415 O   0  5  0

+   -4.9538    0.4869    1.9914 O   0  0  0

+   -5.1884   -0.1680   -0.0002 O   0  5  0

+    1.3979   -2.2375    0.0000 H   0  0  0

+   -0.9168   -1.4780    0.0000 H   0  0  0

+   -0.4580    1.1164    0.0000 H   0  0  0

+    3.8179    1.3971    0.0000 H   0  0  0

+    3.6412   -2.3853    0.0000 H   0  0  0

+   -2.3391    1.2722    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  2  0

+  8 13  2  0

+  8 14  1  0

+ 10 15  2  0

+ 10 16  1  0

+ 12 17  1  0

+ 15 18  1  0

+ 16 19  2  0

+ 16 20  1  0

+ 17 21  2  0

+ 17 22  1  0

+ 18 23  2  0

+ 18 24  1  0

+  9 12  1  0

+ 11 15  1  0

+  4 25  1  0

+  5 26  1  0

+  6 27  1  0

+  7 28  1  0

+  9 29  1  0

+ 11 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1085-98-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+   -0.4400   -0.1042   -0.3465 N   0  0  0

+   -0.9910    1.1741   -0.2318 C   0  0  0

+   -1.1781   -1.3927    0.3865 S   0  0  0

+    0.9475   -0.3324   -1.2211 S   0  0  0

+   -0.8219    2.0992   -1.2540 C   0  0  0

+   -1.7142    1.5214    0.9024 C   0  0  0

+   -2.5216   -1.7674   -0.5063 N   0  0  0

+   -0.2893   -2.4897    0.2255 O   0  0  0

+   -1.6643   -0.9036    1.6289 O   0  0  0

+    2.1746   -0.2721    0.1135 C   0  0  0

+   -1.3685    3.3623   -1.1376 C   0  0  0

+   -2.2579    2.7859    1.0123 C   0  0  0

+   -2.5698   -1.4343   -1.9322 C   0  0  0

+   -3.6618   -2.4319    0.1296 C   0  0  0

+    2.1348   -1.4682    0.8381 F   0  0  0

+    3.8192   -0.0511   -0.5917 Cl  0  0  0

+    1.8011    1.1084    1.2115 Cl  0  0  0

+   -2.0832    3.7063   -0.0051 C   0  0  0

+    0.1826    2.2140    0.0000 H   0  0  0

+   -2.4438    0.8215    0.0000 H   0  0  0

+   -0.6394    4.0627    0.0000 H   0  0  0

+   -3.2629    2.6757    0.0000 H   0  0  0

+   -1.5692   -1.2895    0.0000 H   0  0  0

+   -2.7146   -0.4337    0.0000 H   0  0  0

+   -3.5704   -1.5791    0.0000 H   0  0  0

+   -4.1709   -1.5584    0.0000 H   0  0  0

+   -4.5353   -2.9410    0.0000 H   0  0  0

+   -3.1527   -3.3054    0.0000 H   0  0  0

+   -2.5386    4.6089    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  3  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  7 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+ 11 18  2  0

+ 12 18  1  0

+  5 19  1  0

+  6 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+924-16-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+   -0.0696   -0.5874    0.1307 N   0  0  0

+   -1.1627    0.1614    0.7558 C   0  0  0

+    0.9466    0.1181   -0.6541 C   0  0  0

+    0.0010   -1.8673    0.2756 N   0  0  0

+   -2.3415    0.2493   -0.2156 C   0  0  0

+    2.0986    0.5364    0.2618 C   0  0  0

+    0.9098   -2.4898   -0.2441 O   0  0  0

+   -3.4831    1.0313    0.4372 C   0  0  0

+    3.1599    1.2732   -0.5577 C   0  0  0

+   -4.6618    1.1193   -0.5342 C   0  0  0

+    4.3120    1.6914    0.3582 C   0  0  0

+   -0.4121    0.6995    0.0000 H   0  0  0

+   -1.4124    1.0505    0.0000 H   0  0  0

+    1.0288    1.0380    0.0000 H   0  0  0

+    0.1482    0.5822    0.0000 H   0  0  0

+   -3.0921   -0.2888    0.0000 H   0  0  0

+   -2.0918   -0.6398    0.0000 H   0  0  0

+    2.0164   -0.3835    0.0000 H   0  0  0

+    2.8970    0.0723    0.0000 H   0  0  0

+   -2.7325    1.5694    0.0000 H   0  0  0

+   -3.7327    1.9204    0.0000 H   0  0  0

+    3.2422    2.1931    0.0000 H   0  0  0

+    2.3615    1.7373    0.0000 H   0  0  0

+   -4.5930    2.0403    0.0000 H   0  0  0

+   -5.5828    1.1881    0.0000 H   0  0  0

+   -4.7306    0.1983    0.0000 H   0  0  0

+    4.6271    0.8233    0.0000 H   0  0  0

+    5.1801    2.0065    0.0000 H   0  0  0

+    3.9969    2.5595    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  1  0

+  8 10  1  0

+  9 11  1  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  3 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+14308-65-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -0.1914    0.0759   -0.0035 C   0  0  0

+   -1.3331   -0.6434   -0.0028 O   0  0  0

+   -0.5350    1.4120   -0.0011 C   0  0  0

+    1.1244   -0.4472   -0.0011 C   0  0  0

+   -2.3842    0.1881    0.0001 C   0  0  0

+   -1.9372    1.4635    0.0012 C   0  0  0

+    2.1885    0.3937   -0.0022 C   0  0  0

+   -3.8060   -0.2242    0.0010 N   0  3  0

+    3.5039   -0.1293    0.0003 C   0  0  0

+   -4.6847    0.6192    0.0037 O   0  0  0

+   -4.0972   -1.4069   -0.0009 O   0  5  0

+    4.5613    0.7063   -0.0009 N   0  0  0

+    3.6801   -1.3343    0.0034 O   0  0  0

+    5.9227    0.1651    0.0017 C   0  0  0

+    0.1018    2.2029    0.0000 H   0  0  0

+    1.2713   -1.4519    0.0000 H   0  0  0

+   -2.5093    2.3024    0.0000 H   0  0  0

+    2.0416    1.3984    0.0000 H   0  0  0

+    4.4144    1.7110    0.0000 H   0  0  0

+    5.5476   -0.7785    0.0000 H   0  0  0

+    6.8663   -0.2100    0.0000 H   0  0  0

+    6.2978    1.1087    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  2  0

+  8 11  1  0

+  9 12  1  0

+  9 13  2  0

+ 12 14  1  0

+  5  6  2  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+ 12 19  1  0

+ 14 20  1  0

+ 14 21  1  0

+ 14 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111-42-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.0000    0.0424    0.0000 N   0  0  0

+   -1.1403    0.9193   -0.2978 C   0  0  0

+    1.1403    0.9193    0.2978 C   0  0  0

+   -2.3693    0.0664   -0.6187 C   0  0  0

+    2.3693    0.0664    0.6187 C   0  0  0

+   -2.6834   -0.7584    0.5052 O   0  0  0

+    2.6834   -0.7584   -0.5052 O   0  0  0

+    0.0000   -1.0365    0.0000 H   0  0  0

+   -0.3983    1.7025    0.0000 H   0  0  0

+   -1.8432    1.7378    0.0000 H   0  0  0

+    1.8432    1.7378    0.0000 H   0  0  0

+    0.3983    1.7025    0.0000 H   0  0  0

+   -2.6707    1.1023    0.0000 H   0  0  0

+   -3.4473    0.1099    0.0000 H   0  0  0

+    3.4473    0.1099    0.0000 H   0  0  0

+    2.6707    1.1023    0.0000 H   0  0  0

+   -3.0674   -1.7666    0.0000 H   0  0  0

+    3.0674   -1.7666    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+51264-14-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 50                          1 V2000

+   -2.1813   -0.1723    0.5771 C   0  0  0

+   -2.9065   -1.0359   -0.2687 C   0  0  0

+   -2.5427    1.1899    0.5899 C   0  0  0

+   -1.1577   -0.6447    1.3686 N   0  0  0

+   -3.9582   -0.5115   -1.0648 C   0  0  0

+   -2.6019   -2.4060   -0.3339 C   0  0  0

+   -3.6074    1.6369   -0.2363 C   0  0  0

+   -1.8642    2.1092    1.4076 C   0  0  0

+    0.1539   -0.6721    0.8757 C   0  0  0

+   -4.2648    0.7842   -1.0206 N   0  0  0

+   -4.6754   -1.3863   -1.9063 C   0  0  0

+   -3.3178   -3.2171   -1.1594 C   0  0  0

+   -3.9586    3.0022   -0.2138 C   0  0  0

+   -2.2337    3.4189    1.3999 C   0  0  0

+    1.1900   -1.1501    1.6762 C   0  0  0

+    0.4210   -0.2288   -0.4113 C   0  0  0

+   -4.3526   -2.7062   -1.9427 C   0  0  0

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+    2.4846   -1.1761    1.1870 C   0  0  0

+    0.9292   -1.5907    2.9359 O   0  0  0

+    1.7140   -0.2555   -0.8980 C   0  0  0

+    2.7486   -0.7259   -0.1002 C   0  0  0

+    2.1764   -2.0101    3.4932 C   0  0  0

+    4.0568   -0.7519   -0.5953 N   0  0  0

+    4.7970    0.6570   -1.0530 S   0  0  0

+    5.0203    1.5359    0.5182 C   0  0  0

+    6.0364    0.2047   -1.5806 O   0  0  0

+    3.8125    1.2803   -1.8663 O   0  0  0

+   -1.3523   -1.4886    0.0000 H   0  0  0

+   -1.7632   -2.6221    0.0000 H   0  0  0

+   -1.0122    1.9538    0.0000 H   0  0  0

+   -5.5199   -1.1944    0.0000 H   0  0  0

+   -3.1504   -4.0668    0.0000 H   0  0  0

+   -4.8059    3.1813    0.0000 H   0  0  0

+   -1.5840    3.9916    0.0000 H   0  0  0

+    0.0028    0.5296    0.0000 H   0  0  0

+   -5.0282   -3.2481    0.0000 H   0  0  0

+   -3.4945    4.7011    0.0000 H   0  0  0

+    2.9075   -1.9319    0.0000 H   0  0  0

+    1.9061    0.5890    0.0000 H   0  0  0

+    1.9004   -2.8310    0.0000 H   0  0  0

+    2.9973   -2.2861    0.0000 H   0  0  0

+    2.4524   -1.1892    0.0000 H   0  0  0

+    4.4973   -1.4976    0.0000 H   0  0  0

+    5.8597    1.3226    0.0000 H   0  0  0

+    5.2336    2.3753    0.0000 H   0  0  0

+    4.1809    1.7492    0.0000 H   0  0  0

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+  7 10  2  0

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+ 21 22  2  0

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+ 23 43  1  0

+ 24 44  1  0

+ 26 45  1  0

+ 26 46  1  0

+ 26 47  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+111380-08-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+    0.3324   -0.6257    0.0848 C   0  0  0

+   -1.1147   -0.3359    0.0710 C   0  0  0

+    1.3843    0.3259    0.1187 C   0  0  0

+    0.9013   -1.8331    0.0737 N   0  0  0

+   -1.9753   -1.0936   -0.7292 C   0  0  0

+   -1.6324    0.6937    0.8621 C   0  0  0

+    2.5572   -0.4181    0.1200 N   0  0  0

+    1.2723    1.6375    0.1430 N   0  0  0

+    2.2061   -1.7155    0.0924 C   0  0  0

+   -3.3259   -0.8170   -0.7370 C   0  0  0

+   -2.9857    0.9586    0.8439 C   0  0  0

+    3.9225    0.1122    0.1497 C   0  0  0

+    1.1265    2.2556   -0.8963 O   0  0  0

+   -3.8306    0.2081    0.0449 C   0  0  0

+   -1.7180   -2.0610    0.0000 H   0  0  0

+   -1.0273    1.4912    0.0000 H   0  0  0

+    2.8496   -2.4823    0.0000 H   0  0  0

+   -3.9378   -1.6093    0.0000 H   0  0  0

+   -3.2493    1.9243    0.0000 H   0  0  0

+    4.2849   -0.8209    0.0000 H   0  0  0

+    4.8556    0.4746    0.0000 H   0  0  0

+    3.5601    1.0453    0.0000 H   0  0  0

+   -4.8130    0.4006    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

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+ 10 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2815-45-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    2.3032    0.0000   -0.0638 C   0  0  0

+    3.0313   -1.2521    0.4290 C   0  0  0

+    3.0347    1.2463    0.4386 C   0  0  0

+    2.2771    0.0059   -1.5936 C   0  0  0

+    0.8696   -0.0001    0.4707 C   0  0  0

+    0.1418    1.2516   -0.0219 C   0  0  0

+    0.1418   -1.2516   -0.0223 C   0  0  0

+   -1.2666    1.2923    0.5795 C   0  0  0

+   -1.2666   -1.2925    0.5791 C   0  0  0

+   -1.9996    0.0000    0.2125 C   0  0  0

+   -3.5255    0.0000    0.2742 C   0  0  0

+   -2.8082    0.0002   -0.9623 O   0  0  0

+    2.0944   -1.7969    0.0000 H   0  0  0

+    3.5761   -2.1890    0.0000 H   0  0  0

+    3.9682   -0.7073    0.0000 H   0  0  0

+    3.9694    0.6977    0.0000 H   0  0  0

+    3.5833    2.1810    0.0000 H   0  0  0

+    2.1000    1.7949    0.0000 H   0  0  0

+    2.5161    1.0631    0.0000 H   0  0  0

+    1.2199    0.2449    0.0000 H   0  0  0

+    2.0381   -1.0513    0.0000 H   0  0  0

+    1.4101   -0.9396    0.0000 H   0  0  0

+    1.1631    1.6146    0.0000 H   0  0  0

+   -0.0269    2.3222    0.0000 H   0  0  0

+   -0.0268   -2.3222    0.0000 H   0  0  0

+    1.1631   -1.6146    0.0000 H   0  0  0

+   -1.0606    2.3564    0.0000 H   0  0  0

+   -2.2834    1.6676    0.0000 H   0  0  0

+   -2.2834   -1.6678    0.0000 H   0  0  0

+   -1.0605   -2.3566    0.0000 H   0  0  0

+   -4.0676    0.9385    0.0000 H   0  0  0

+   -4.0673   -0.9387    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  1  1  0

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+  8 27  1  0

+  8 28  1  0

+  9 29  1  0

+  9 30  1  0

+ 11 31  1  0

+ 11 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+138835-36-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 37                          1 V2000

+    0.5438    0.0615   -0.0020 C   0  0  0

+   -0.7640    0.5717    0.0155 C   0  0  0

+    1.6414    0.9442    0.0152 C   0  0  0

+    0.7714   -1.3831   -0.0320 C   0  0  0

+   -1.8666   -0.3111   -0.0013 C   0  0  0

+   -0.9617    1.9715    0.0504 C   0  0  0

+    2.9744    0.3447   -0.0040 C   0  0  0

+    1.4223    2.3301    0.0498 C   0  0  0

+    2.0061   -1.8569   -0.0475 N   0  0  0

+   -0.3925   -2.2692   -0.0436 C   0  0  0

+   -3.1564    0.2246    0.0167 C   0  0  0

+   -1.6422   -1.7533   -0.0364 C   0  0  0

+    0.1593    2.8314    0.0665 C   0  0  0

+   -2.2710    2.4671    0.0676 C   0  0  0

+    3.0867   -1.0691   -0.0384 C   0  0  0

+    4.1273    1.1354    0.0103 C   0  0  0

+   -3.3400    1.5951    0.0504 C   0  0  0

+   -4.3304   -0.6771   -0.0007 N   0  3  0

+    4.3735   -1.6426   -0.0568 C   0  0  0

+    5.3557    0.5431   -0.0088 C   0  0  0

+   -5.2548   -0.4585   -0.7631 O   0  0  0

+   -4.3718   -1.6375    0.7472 O   0  5  0

+    5.4746   -0.8437   -0.0416 C   0  0  0

+    2.2421    2.9861    0.0000 H   0  0  0

+   -0.2568   -3.3104    0.0000 H   0  0  0

+   -2.4673   -2.4027    0.0000 H   0  0  0

+    0.0146    3.8714    0.0000 H   0  0  0

+   -2.4395    3.5035    0.0000 H   0  0  0

+    4.0476    2.1823    0.0000 H   0  0  0

+   -4.3164    1.9813    0.0000 H   0  0  0

+    4.4827   -2.6869    0.0000 H   0  0  0

+    6.2202    1.1390    0.0000 H   0  0  0

+    6.4295   -1.2803    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 23 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+76-38-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.7891   -0.2468    0.0457 C   0  0  0

+   -0.6053    0.0665    0.5918 C   0  0  0

+    1.7166    0.7327    0.5175 O   0  0  0

+    1.1872   -1.5147    0.4830 F   0  0  0

+    0.7582   -0.2243   -1.3528 F   0  0  0

+   -1.1183    1.7005    0.0281 Cl  0  0  0

+   -1.7755   -1.1693   -0.0034 Cl  0  0  0

+    2.9932    0.3871   -0.0237 C   0  0  0

+   -0.3104   -0.9013    0.0000 H   0  0  0

+    2.7288   -0.5895    0.0000 H   0  0  0

+    3.9698    0.1227    0.0000 H   0  0  0

+    3.2576    1.3637    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  2  9  1  0

+  8 10  1  0

+  8 11  1  0

+  8 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+39653-72-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 23                          1 V2000

+    0.5971   -0.0077   -0.0017 C   0  0  0

+   -0.7226   -0.6368   -0.0013 C   0  0  0

+    0.4083    1.4420    0.0001 C   0  0  0

+    1.7298   -0.6239    0.0015 C   0  0  0

+   -1.6784    0.4772    0.0003 C   0  0  0

+   -0.7469   -1.9512   -0.0021 C   0  0  0

+   -1.0462    1.6393    0.0012 C   0  0  0

+    1.4987    2.1765    0.0000 C   0  0  0

+    1.7030   -2.0950    0.0060 C   0  0  0

+    2.9503    0.1977    0.0000 C   0  0  0

+   -3.1024    0.3265    0.0006 C   0  0  0

+    0.5261   -2.7010   -0.0033 C   0  0  0

+    2.8198    1.5150   -0.0021 C   0  0  0

+   -4.2321    0.2070    0.0007 N   0  0  0

+   -1.6940   -2.4810    0.0000 H   0  0  0

+   -1.5366    2.6074    0.0000 H   0  0  0

+    1.4290    3.2595    0.0000 H   0  0  0

+    2.6243   -2.6685    0.0000 H   0  0  0

+    3.9322   -0.2643    0.0000 H   0  0  0

+    0.4953   -3.7858    0.0000 H   0  0  0

+    3.7138    2.1301    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  5  7  2  0

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+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+773-76-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.3383    1.1836   -0.0022 C   0  0  0

+   -1.1722    0.0381   -0.0018 C   0  0  0

+    1.0614    1.0125   -0.0014 C   0  0  0

+   -0.8832    2.4035    0.0021 N   0  0  0

+   -0.5958   -1.2436   -0.0001 C   0  0  0

+   -2.5686    0.2118   -0.0027 C   0  0  0

+    1.5900   -0.2583   -0.0002 C   0  0  0

+    1.8829    2.0952   -0.0013 O   0  0  0

+   -2.1838    2.5692    0.0068 C   0  0  0

+    0.7599   -1.3776    0.0011 C   0  0  0

+   -1.6093   -2.6531    0.0009 Cl  0  0  0

+   -3.0600    1.4865   -0.0038 C   0  0  0

+    3.3131   -0.4695    0.0003 Cl  0  0  0

+   -3.2120   -0.6115    0.0000 H   0  0  0

+    2.5145    2.9276    0.0000 H   0  0  0

+   -2.5732    3.5388    0.0000 H   0  0  0

+    1.1832   -2.3329    0.0000 H   0  0  0

+   -4.0922    1.6491    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

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+  7 10  1  0

+  9 12  2  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 12 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110-62-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.6930   -0.2824   -0.1926 C   0  0  0

+   -0.5166    0.6479   -0.0821 C   0  0  0

+    1.9629    0.4860    0.1785 C   0  0  0

+   -1.7675   -0.1089   -0.4476 C   0  0  0

+    3.1726   -0.4443    0.0680 C   0  0  0

+   -2.6605   -0.2239    0.3572 O   0  0  0

+   -0.0893   -1.0744    0.0000 H   0  0  0

+    1.3824   -1.1565    0.0000 H   0  0  0

+    0.2658    1.4398    0.0000 H   0  0  0

+   -1.2060    1.5220    0.0000 H   0  0  0

+    2.7452    1.2780    0.0000 H   0  0  0

+    1.2735    1.3600    0.0000 H   0  0  0

+   -1.4004   -1.1598    0.0000 H   0  0  0

+    2.4940   -1.3267    0.0000 H   0  0  0

+    4.0550   -1.1229    0.0000 H   0  0  0

+    3.8512    0.4381    0.0000 H   0  0  0

+  1  2  1  0

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+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  5 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+23043-62-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.8913    0.3828    0.0039 C   0  0  0

+   -0.7463   -1.0285    0.0025 C   0  0  0

+    0.2515    1.2086    0.0031 C   0  0  0

+   -2.1782    0.9503    0.0003 C   0  0  0

+    0.4584   -1.6007    0.0003 N   0  0  0

+   -1.9057   -1.8335    0.0028 C   0  0  0

+    1.5108    0.5825    0.0008 C   0  0  0

+    0.1382    2.5838    0.0040 N   0  0  0

+   -3.2763    0.1381   -0.0046 C   0  0  0

+    1.5762   -0.8807   -0.0001 C   0  0  0

+   -3.1340   -1.2555    0.0045 C   0  0  0

+    2.7052    1.3221   -0.0005 C   0  0  0

+   -4.5553    0.7033   -0.0078 N   0  0  0

+    2.8445   -1.4955   -0.0025 C   0  0  0

+    3.8975    0.6669   -0.0031 C   0  0  0

+    3.9640   -0.7249   -0.0030 C   0  0  0

+   -2.2942    1.9936    0.0000 H   0  0  0

+   -1.8181   -2.8795    0.0000 H   0  0  0

+    1.0011    3.1815    0.0000 H   0  0  0

+   -0.8109    3.0322    0.0000 H   0  0  0

+   -3.9905   -1.8623    0.0000 H   0  0  0

+    2.6779    2.3714    0.0000 H   0  0  0

+   -4.6679    1.7469    0.0000 H   0  0  0

+   -5.4028    0.0840    0.0000 H   0  0  0

+    2.9239   -2.5422    0.0000 H   0  0  0

+    4.7879    1.2227    0.0000 H   0  0  0

+    4.9045   -1.1910    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+  9 13  1  0

+ 10 14  1  0

+ 12 15  2  0

+ 14 16  2  0

+  7 10  1  0

+  9 11  1  0

+ 15 16  1  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+  8 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-65-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.3983   -0.2946    0.0023 C   0  0  0

+    0.5618   -1.2983    0.0012 C   0  0  0

+   -0.0055    1.0380    0.0015 C   0  0  0

+   -1.7555   -0.6243   -0.0017 N   0  0  0

+    1.9031   -0.9688   -0.0007 C   0  0  0

+    1.3372    1.3604   -0.0003 C   0  0  0

+   -2.7330    0.4002   -0.0005 O   0  0  0

+    2.2906    0.3584   -0.0014 C   0  0  0

+    0.2712   -2.2964    0.0000 H   0  0  0

+   -0.7216    1.7916    0.0000 H   0  0  0

+   -2.0480   -1.6218    0.0000 H   0  0  0

+    2.6221   -1.7196    0.0000 H   0  0  0

+    1.6318    2.3573    0.0000 H   0  0  0

+   -3.4506    1.1523    0.0000 H   0  0  0

+    3.3008    0.6037    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  6  8  1  0

+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+612-57-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -3.2480    0.3517   -0.0008 Cl  0  0  0

+   -1.5611   -0.0580   -0.0011 C   0  0  0

+   -0.6279    0.9347    0.0007 C   0  0  0

+   -1.1784   -1.3992    0.0027 C   0  0  0

+    0.7367    0.6040    0.0004 C   0  0  0

+    0.1350   -1.7542    0.0026 C   0  0  0

+    1.1273   -0.7580   -0.0016 C   0  0  0

+    1.7321    1.5995    0.0017 C   0  0  0

+    2.4254   -1.0777   -0.0023 N   0  0  0

+    3.0392    1.2037    0.0009 C   0  0  0

+    3.3549   -0.1533   -0.0011 C   0  0  0

+   -0.9261    1.9368    0.0000 H   0  0  0

+   -1.9125   -2.1436    0.0000 H   0  0  0

+    0.4055   -2.7641    0.0000 H   0  0  0

+    1.4778    2.6136    0.0000 H   0  0  0

+    3.8023    1.9184    0.0000 H   0  0  0

+    4.3597   -0.4420    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  4  2  0

+  7  5  2  0

+  8  5  1  0

+  9  7  1  0

+ 10  8  2  0

+ 11  9  2  0

+  6  7  1  0

+ 10 11  1  0

+  3 12  1  0

+  4 13  1  0

+  6 14  1  0

+  8 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+191-30-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 43                          1 V2000

+    0.2341    0.9107    0.0021 C   0  0  0

+   -0.6608   -0.1674    0.0010 C   0  0  0

+    1.6328    0.6982    0.0012 C   0  0  0

+   -0.2830    2.2814   -0.0020 C   0  0  0

+   -0.1467   -1.5428    0.0003 C   0  0  0

+   -2.0528    0.0825    0.0011 C   0  0  0

+    2.1597   -0.6097   -0.0007 C   0  0  0

+    2.5124    1.8043    0.0018 C   0  0  0

+   -1.6531    2.4998   -0.0070 C   0  0  0

+    0.6581    3.4003   -0.0011 C   0  0  0

+    1.2458   -1.7628    0.0004 C   0  0  0

+   -1.0180   -2.6351   -0.0001 C   0  0  0

+   -2.5400    1.4138    0.0025 C   0  0  0

+   -2.9661   -0.9843   -0.0008 C   0  0  0

+    3.5404   -0.7962   -0.0022 C   0  0  0

+    1.9866    3.1669    0.0036 C   0  0  0

+    3.8931    1.5804    0.0003 C   0  0  0

+    1.7379   -3.0685    0.0004 C   0  0  0

+   -0.5104   -3.9143   -0.0003 C   0  0  0

+   -3.9323    1.6350    0.0020 C   0  0  0

+   -4.3037   -0.7318   -0.0012 C   0  0  0

+    4.3902    0.2937   -0.0018 C   0  0  0

+    0.8612   -4.1302    0.0002 C   0  0  0

+   -4.7854    0.5761    0.0002 C   0  0  0

+   -2.0272    3.4818    0.0000 H   0  0  0

+    0.2990    4.3879    0.0000 H   0  0  0

+   -2.0574   -2.4804    0.0000 H   0  0  0

+   -2.6175   -1.9757    0.0000 H   0  0  0

+    3.9371   -1.7693    0.0000 H   0  0  0

+    2.6541    3.9785    0.0000 H   0  0  0

+    4.5550    2.3966    0.0000 H   0  0  0

+    2.7745   -3.2410    0.0000 H   0  0  0

+   -1.1667   -4.7350    0.0000 H   0  0  0

+   -4.3099    2.6157    0.0000 H   0  0  0

+   -4.9825   -1.5340    0.0000 H   0  0  0

+    5.4297    0.1400    0.0000 H   0  0  0

+    1.2336   -5.1129    0.0000 H   0  0  0

+   -5.8224    0.7463    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 18 23  2  0

+ 20 24  2  0

+  7 11  1  0

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+ 10 16  2  0

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+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+ 24 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+14901-07-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 34                          1 V2000

+    0.6175    0.1251    0.1808 C   0  0  0

+    1.4173   -1.1288   -0.0219 C   0  0  0

+    1.1197    1.3422    0.0648 C   0  0  0

+   -0.7976   -0.0071    0.5199 C   0  0  0

+    2.7116   -0.8120   -0.7738 C   0  0  0

+    1.7577   -1.7390    1.3392 C   0  0  0

+    0.5924   -2.1310   -0.8319 C   0  0  0

+    2.5504    1.6225   -0.2930 C   0  0  0

+    0.2041    2.5149    0.3046 C   0  0  0

+   -1.7407    0.0979   -0.4506 C   0  0  0

+    3.4015    0.3689   -0.0803 C   0  0  0

+   -3.1043   -0.0296   -0.1239 C   0  0  0

+   -4.1514    0.0870   -1.2014 C   0  0  0

+   -3.4367   -0.2335    1.0265 O   0  0  0

+   -0.8066   -1.0196    0.0000 H   0  0  0

+    2.6952   -1.8244    0.0000 H   0  0  0

+    3.6868   -1.0845    0.0000 H   0  0  0

+    0.8734   -2.2323    0.0000 H   0  0  0

+    2.2510   -2.6233    0.0000 H   0  0  0

+    2.6420   -1.2457    0.0000 H   0  0  0

+   -0.1894   -1.4875    0.0000 H   0  0  0

+   -0.0511   -2.9128    0.0000 H   0  0  0

+    1.3742   -2.7745    0.0000 H   0  0  0

+    3.4568    2.0739    0.0000 H   0  0  0

+    2.2244    2.5811    0.0000 H   0  0  0

+    1.0022    3.1380    0.0000 H   0  0  0

+   -0.4190    3.3130    0.0000 H   0  0  0

+   -0.5940    1.8918    0.0000 H   0  0  0

+   -1.7318    1.1104    0.0000 H   0  0  0

+    4.1906   -0.2656    0.0000 H   0  0  0

+    4.1458    1.0554    0.0000 H   0  0  0

+   -4.0393    1.0933    0.0000 H   0  0  0

+   -5.1577    0.1991    0.0000 H   0  0  0

+   -4.2635   -0.9193    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

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+ 10 29  1  0

+ 11 30  1  0

+ 11 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+ 13 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97461-38-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+   -1.2385    0.0627    0.0610 C   0  0  0

+   -2.3839   -0.6448   -0.0322 O   0  0  0

+   -1.5741    1.3985    0.1476 C   0  0  0

+    0.0724   -0.4705    0.0739 C   0  0  0

+   -3.4291    0.1935   -0.0077 C   0  0  0

+   -2.9747    1.4619    0.1022 C   0  0  0

+    1.1419    0.3598    0.1727 C   0  0  0

+   -4.8525   -0.2054   -0.0876 N   0  3  0

+    2.4506   -0.1725    0.1856 C   0  0  0

+   -5.7255    0.6434   -0.0563 O   0  0  0

+   -5.1507   -1.3823   -0.1848 O   0  5  0

+    3.5142    0.6531    0.2839 O   0  0  0

+    2.6192   -1.3754    0.1079 O   0  0  0

+    4.6772   -0.1757    0.3347 C   0  0  0

+    5.6761    0.2815   -0.7302 C   0  0  0

+    5.3211   -0.0666    1.7183 C   0  0  0

+    5.0322    0.1726   -2.1138 C   0  0  0

+   -0.9353    2.1806    0.0000 H   0  0  0

+    0.2102   -1.4709    0.0000 H   0  0  0

+   -3.5372    2.3006    0.0000 H   0  0  0

+    1.0041    1.3602    0.0000 H   0  0  0

+    4.4513   -1.1599    0.0000 H   0  0  0

+    6.4451   -0.3730    0.0000 H   0  0  0

+    5.9443    1.2550    0.0000 H   0  0  0

+    5.4898   -1.0622    0.0000 H   0  0  0

+    6.3167    0.1021    0.0000 H   0  0  0

+    5.1524    0.9290    0.0000 H   0  0  0

+    4.8638    1.1683    0.0000 H   0  0  0

+    4.0365    0.0042    0.0000 H   0  0  0

+    5.2006   -0.8231    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1300-72-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+   -0.1808   -1.6416   -0.0897 S   0  0  0

+   -1.4006   -0.3820    0.0837 C   0  0  0

+    0.7295   -1.4479    0.9841 O   0  0  0

+   -0.8978   -2.8395   -0.3543 O   0  0  0

+    0.6058   -1.3417   -1.3578 O   0  0  0

+   -1.2239    0.8412   -0.5352 C   0  0  0

+   -2.5373   -0.6191    0.8342 C   0  0  0

+   -2.1810    1.8295   -0.3990 C   0  0  0

+   -3.4942    0.3689    0.9702 C   0  0  0

+   -3.3146    1.5944    0.3559 C   0  0  0

+   -1.9885    3.1630   -1.0742 C   0  0  0

+   -4.3582    2.6716    0.5038 C   0  0  0

+   10.6560    1.2610    0.2455 Na  0  3  0

+   -0.3013    1.1397    0.0000 H   0  0  0

+   -2.8219   -1.5461    0.0000 H   0  0  0

+   -4.4171    0.0713    0.0000 H   0  0  0

+   -1.0287    3.0245    0.0000 H   0  0  0

+   -1.8500    4.1228    0.0000 H   0  0  0

+   -2.9483    3.3015    0.0000 H   0  0  0

+   -3.6617    3.3463    0.0000 H   0  0  0

+   -5.0329    3.3681    0.0000 H   0  0  0

+   -5.0547    1.9969    0.0000 H   0  0  0

+    1.5119   -0.9962    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  2  0

+  1  5  1  0

+  2  6  2  0

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+  6 14  1  0

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+  9 16  1  0

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+ 11 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+  5 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+59652-29-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 44                          1 V2000

+   -0.5401   -1.9953   -0.0449 C   0  0  0

+   -1.2438   -2.4107    1.0979 C   0  0  0

+    0.7202   -2.5242   -0.2950 C   0  0  0

+   -1.3144   -1.0986   -0.6881 O   0  0  0

+   -2.5135   -1.6750    1.0653 C   0  0  0

+   -0.6793   -3.3429    1.9672 C   0  0  0

+    1.2623   -3.4450    0.5759 C   0  0  0

+    1.4925   -2.0921   -1.5148 C   0  0  0

+   -2.4731   -0.9086   -0.0331 C   0  0  0

+    0.5623   -3.8512    1.7028 C   0  0  0

+    1.1541   -3.0161   -2.6864 C   0  0  0

+   -3.5698    0.0263   -0.4736 C   0  0  0

+   -3.3366    1.4096    0.1372 C   0  0  0

+   -3.5651    0.1281   -1.8990 O   0  0  0

+   -4.4057    2.3210   -0.2921 N   0  0  0

+   -4.1234    3.6236    0.3257 C   0  0  0

+   -2.7575    4.1264   -0.1459 C   0  0  0

+   -5.2046    4.6264   -0.0820 C   0  0  0

+   -4.1142    3.4745    1.8484 C   0  0  0

+   12.5367    2.2223    0.1161 Cl  0  0  0

+   -3.2913   -2.0964    0.0000 H   0  0  0

+   -1.2542   -4.0152    0.0000 H   0  0  0

+    2.1180   -3.6694    0.0000 H   0  0  0

+    2.3753   -2.1487    0.0000 H   0  0  0

+    1.2968   -1.2294    0.0000 H   0  0  0

+    0.6229   -4.7337    0.0000 H   0  0  0

+    0.3235   -2.7119    0.0000 H   0  0  0

+    0.8499   -3.8467    0.0000 H   0  0  0

+    1.9847   -3.3203    0.0000 H   0  0  0

+   -4.3813   -0.3258    0.0000 H   0  0  0

+   -2.5046    1.1091    0.0000 H   0  0  0

+   -2.8922    2.1745    0.0000 H   0  0  0

+   -3.5243    1.0118    0.0000 H   0  0  0

+   -5.2438    2.0379    0.0000 H   0  0  0

+   -2.4519    3.2963    0.0000 H   0  0  0

+   -1.9274    4.4320    0.0000 H   0  0  0

+   -3.0631    4.9565    0.0000 H   0  0  0

+   -4.6031    5.2750    0.0000 H   0  0  0

+   -5.8532    5.2279    0.0000 H   0  0  0

+   -5.8061    3.9778    0.0000 H   0  0  0

+   -4.9971    3.4200    0.0000 H   0  0  0

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+   -3.2313    3.5290    0.0000 H   0  0  0

+   13.4213    2.2223    0.0000 H   0  0  0

+  1  2  2  0

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+  5  9  2  0

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+ 17 35  1  0

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+ 18 39  1  0

+ 18 40  1  0

+ 19 41  1  0

+ 19 42  1  0

+ 19 43  1  0

+ 20 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7149-26-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 43                          1 V2000

+   -0.8949   -1.6530    0.7254 C   0  0  0

+    0.0789   -0.5869    0.8784 O   0  0  0

+   -2.0465   -1.1690   -0.1580 C   0  0  0

+   -0.2363   -2.8465    0.0829 C   0  0  0

+   -1.4381   -2.0487    2.0999 C   0  0  0

+    0.7880   -0.1640   -0.1867 C   0  0  0

+   -2.2611    0.3301    0.0600 C   0  0  0

+   -0.9666   -3.8466   -0.3443 C   0  0  0

+    2.0762    0.5221    0.0115 C   0  0  0

+    0.3646   -0.3487   -1.3107 O   0  0  0

+   -3.3954    0.8069   -0.8102 C   0  0  0

+    3.2508   -0.0045   -0.5492 C   0  0  0

+    2.1363    1.7049    0.7543 C   0  0  0

+   -4.2296    1.7118   -0.3614 C   0  0  0

+    4.4597    0.6526   -0.3546 C   0  0  0

+    3.2048   -1.1755   -1.2935 N   0  0  0

+    3.3441    2.3414    0.9359 C   0  0  0

+   -5.6997    1.3966   -0.2591 C   0  0  0

+   -3.7191    3.0679    0.0526 C   0  0  0

+    4.5029    1.8157    0.3858 C   0  0  0

+   -2.9914   -1.1332    0.0000 H   0  0  0

+   -2.2509   -2.0923    0.0000 H   0  0  0

+    0.7074   -2.9063    0.0000 H   0  0  0

+   -1.9949   -1.2844    0.0000 H   0  0  0

+   -2.2024   -2.6055    0.0000 H   0  0  0

+   -0.8813   -2.8130    0.0000 H   0  0  0

+   -1.3162    0.2943    0.0000 H   0  0  0

+   -2.0567    1.2534    0.0000 H   0  0  0

+   -1.9068   -3.7455    0.0000 H   0  0  0

+   -0.5841   -4.7114    0.0000 H   0  0  0

+   -3.9386    0.0329    0.0000 H   0  0  0

+    1.3393    2.2138    0.0000 H   0  0  0

+    5.2634    0.1543    0.0000 H   0  0  0

+    2.3679   -1.6158    0.0000 H   0  0  0

+    4.0045   -1.6801    0.0000 H   0  0  0

+    3.3162    3.2866    0.0000 H   0  0  0

+   -5.8979    2.3212    0.0000 H   0  0  0

+   -6.6243    1.1984    0.0000 H   0  0  0

+   -5.5015    0.4720    0.0000 H   0  0  0

+   -2.8341    2.7347    0.0000 H   0  0  0

+   -3.3859    3.9529    0.0000 H   0  0  0

+   -4.6041    3.4011    0.0000 H   0  0  0

+    5.3071    2.3131    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

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+  4  8  2  0

+  6  9  1  0

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+  9 12  2  0

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+ 11 14  2  0

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+ 14 18  1  0

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+  3 21  1  0

+  3 22  1  0

+  4 23  1  0

+  5 24  1  0

+  5 25  1  0

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+  7 27  1  0

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+ 18 38  1  0

+ 18 39  1  0

+ 19 40  1  0

+ 19 41  1  0

+ 19 42  1  0

+ 20 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1767-28-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+   -0.0010   -0.3684   -0.0125 C   0  0  0

+   -1.1521    0.2458    0.0111 C   0  0  0

+    1.2545    0.4057    0.0053 C   0  0  0

+    0.0627   -1.8405   -0.0512 C   0  0  0

+   -2.4112   -0.5203   -0.0060 C   0  0  0

+   -1.2071    1.7191    0.0559 C   0  0  0

+    2.5210   -0.3467   -0.0224 C   0  0  0

+    1.2108    1.7161    0.0449 C   0  0  0

+   -1.1912   -2.6125   -0.0639 C   0  0  0

+    1.2364   -2.4273   -0.0737 C   0  0  0

+   -2.3553   -1.9911   -0.0514 C   0  0  0

+   -3.5521    0.1279    0.0192 C   0  0  0

+   -0.0934    2.4120    0.0710 C   0  0  0

+   -2.5373    2.3523    0.0817 C   0  0  0

+    2.4894   -1.6616   -0.0615 C   0  0  0

+    3.7067    0.3090   -0.0082 N   0  3  0

+   -3.6129    1.5944    0.0639 C   0  0  0

+   -4.7149   -0.5810    0.0029 O   0  0  0

+    3.9049    1.2258   -0.7852 O   0  0  0

+    4.5742   -0.0184    0.7815 O   0  5  0

+    2.0778    2.2560    0.0000 H   0  0  0

+   -1.1598   -3.6334    0.0000 H   0  0  0

+    1.2798   -3.4478    0.0000 H   0  0  0

+   -3.2211   -2.5330    0.0000 H   0  0  0

+   -0.1273    3.4328    0.0000 H   0  0  0

+   -2.6238    3.3700    0.0000 H   0  0  0

+    3.3742   -2.1719    0.0000 H   0  0  0

+   -4.5291    2.0458    0.0000 H   0  0  0

+   -5.5870   -1.1127    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+  8 21  1  0

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+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91085-62-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    2.1443   -0.3387    0.0003 C   0  0  0

+    0.7502   -0.9110    0.0006 C   0  0  0

+    2.7836   -0.0756    1.1971 C   0  0  0

+    2.7860   -0.0823   -1.1972 C   0  0  0

+   -0.4586    0.4415   -0.0002 S   0  0  0

+    4.0626    0.4494    1.1968 C   0  0  0

+    4.0646    0.4426   -1.1975 C   0  0  0

+   -1.9563   -0.4866    0.0003 C   0  0  0

+    4.7019    0.7112   -0.0003 C   0  0  0

+   -3.1222    0.1389   -0.0001 C   0  0  0

+   -1.9022   -2.2218    0.0013 Cl  0  0  0

+   -3.1764    1.8740   -0.0011 Cl  0  0  0

+   -0.0960   -1.5101    0.0000 H   0  0  0

+    1.2498   -1.8194    0.0000 H   0  0  0

+    2.3895    0.8833    0.0000 H   0  0  0

+    3.1752   -1.0432    0.0000 H   0  0  0

+    3.6693    1.4087    0.0000 H   0  0  0

+    4.4628   -0.5146    0.0000 H   0  0  0

+    5.6593    1.1090    0.0000 H   0  0  0

+   -4.0035   -0.4072    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+  4  7  2  0

+  5  8  1  0

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+  7  9  1  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  9 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67028-20-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+   -0.4302    0.1152   -0.0021 C   0  0  0

+   -1.8330   -0.3297   -0.0017 C   0  0  0

+   -0.1579    1.5079    0.0006 C   0  0  0

+    0.5458   -0.7794    0.0003 N   0  0  0

+   -2.8653    0.6309    0.0016 C   0  0  0

+   -2.1532   -1.6891   -0.0049 C   0  0  0

+    1.1623    1.9608    0.0003 C   0  0  0

+   -1.2583    2.4691    0.0044 C   0  0  0

+    1.8255   -0.4161    0.0001 C   0  0  0

+   -2.5400    2.0544    0.0039 C   0  0  0

+   -4.2004    0.2051    0.0021 C   0  0  0

+   -3.4739   -2.0770   -0.0048 C   0  0  0

+    2.1836    1.0050   -0.0032 C   0  0  0

+    2.8620   -1.3696    0.0036 C   0  0  0

+   -4.4891   -1.1288   -0.0006 C   0  0  0

+    3.5426    1.3692   -0.0038 C   0  0  0

+    4.1562   -0.9542    0.0039 C   0  0  0

+    2.5381   -2.8414    0.0074 C   0  0  0

+    4.4942    0.3978   -0.0071 C   0  0  0

+   -1.3921   -2.4099    0.0000 H   0  0  0

+    1.3817    2.9858    0.0000 H   0  0  0

+   -1.0474    3.4959    0.0000 H   0  0  0

+   -3.3132    2.7622    0.0000 H   0  0  0

+   -4.9762    0.9101    0.0000 H   0  0  0

+   -3.7157   -3.0970    0.0000 H   0  0  0

+   -5.4896   -1.4418    0.0000 H   0  0  0

+    3.8191    2.3803    0.0000 H   0  0  0

+    4.9214   -1.6707    0.0000 H   0  0  0

+    1.5143   -2.6161    0.0000 H   0  0  0

+    2.3128   -3.8652    0.0000 H   0  0  0

+    3.5619   -3.0667    0.0000 H   0  0  0

+    5.5059    0.6724    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+ 16 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+134-31-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 44                          1 V2000

+  -11.7755    0.9134   -0.1724 C   0  0  0

+  -12.6687   -0.0340    0.3855 C   0  0  0

+  -10.5327    0.4877   -0.6694 C   0  0  0

+  -12.1545    2.2682   -0.2104 C   0  0  0

+  -12.2875   -1.3918    0.4290 C   0  0  0

+  -13.8513    0.3658    0.8603 N   0  0  0

+  -10.1977   -0.8308   -0.6106 C   0  0  0

+  -13.3762    2.6101    0.2965 C   0  0  0

+  -11.0710   -1.7678   -0.0645 C   0  0  0

+  -13.1259   -2.3198    0.9593 O   0  0  0

+  -14.2102    1.6263    0.8226 C   0  0  0

+    2.5296    0.5021   -0.9401 C   0  0  0

+    1.6364   -0.4453   -0.3823 C   0  0  0

+    3.7724    0.0764   -1.4371 C   0  0  0

+    2.1506    1.8569   -0.9781 C   0  0  0

+    2.0175   -1.8031   -0.3387 C   0  0  0

+    0.4537   -0.0455    0.0925 N   0  0  0

+    4.1074   -1.2421   -1.3784 C   0  0  0

+    0.9289    2.1988   -0.4713 C   0  0  0

+    3.2341   -2.1791   -0.8322 C   0  0  0

+    1.1792   -2.7311    0.1916 O   0  0  0

+    0.0949    1.2150    0.0549 C   0  0  0

+   14.9083    0.3685    0.4745 S   0  0  0

+   13.9486   -0.6495    1.0739 O   0  0  0

+   16.1527   -0.3864    0.0295 O   0  0  0

+   14.2881    0.8279   -0.7186 O   0  0  0

+   15.3225    1.1920    1.5559 O   0  0  0

+   -9.8181    1.1465    0.0000 H   0  0  0

+  -11.4672    2.9554    0.0000 H   0  0  0

+   -9.2562   -1.0719    0.0000 H   0  0  0

+  -13.6610    3.5394    0.0000 H   0  0  0

+  -10.8208   -2.7070    0.0000 H   0  0  0

+  -13.7775   -3.0410    0.0000 H   0  0  0

+  -15.1602    1.8317    0.0000 H   0  0  0

+    4.4870    0.7352    0.0000 H   0  0  0

+    2.8379    2.5441    0.0000 H   0  0  0

+    5.0489   -1.4832    0.0000 H   0  0  0

+    0.6441    3.1281    0.0000 H   0  0  0

+    3.4844   -3.1183    0.0000 H   0  0  0

+    0.5277   -3.4523    0.0000 H   0  0  0

+   -0.8551    1.4204    0.0000 H   0  0  0

+   13.2819   -1.3567    0.0000 H   0  0  0

+   16.9837   -0.8905    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  6 11  1  0

+ 12 13  1  0

+ 12 14  1  0

+ 12 15  2  0

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+ 23 24  1  0

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+ 23 27  2  0

+  7  9  1  0

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+ 18 20  1  0

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+  3 28  1  0

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+ 14 35  1  0

+ 15 36  1  0

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+ 19 38  1  0

+ 20 39  1  0

+ 21 40  1  0

+ 22 41  1  0

+ 24 42  1  0

+ 25 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+49852-84-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.7692    0.1906    0.1132 C   0  0  0

+   -2.1588   -0.0061    0.0267 C   0  0  0

+   -0.2343    1.4808   -0.0505 C   0  0  0

+    0.1103   -0.9487    0.3791 C   0  0  0

+   -3.0029    1.0998   -0.2246 C   0  0  0

+   -2.7036   -1.2995    0.1905 C   0  0  0

+    1.2142    1.6505    0.0454 C   0  0  0

+   -1.0948    2.5665   -0.2995 C   0  0  0

+    1.4789   -0.7548    0.4639 C   0  0  0

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+   -2.4365    2.3842   -0.3842 C   0  0  0

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+   -1.8232   -2.4357    0.4507 C   0  0  0

+   -4.0869   -1.4644    0.0994 C   0  0  0

+    2.0363    0.5236    0.2983 C   0  0  0

+    1.8004    2.9126   -0.1105 C   0  0  0

+    2.3813   -1.9301    0.7383 C   0  0  0

+   -4.9040   -0.3755   -0.1473 C   0  0  0

+    3.4312    0.7034    0.3870 C   0  0  0

+    3.1535    3.0484   -0.0181 C   0  0  0

+    2.8843   -2.6790   -0.8228 Cl  0  0  0

+    3.9657    1.9446    0.2302 C   0  0  0

+   -0.7043    3.5362    0.0000 H   0  0  0

+    0.1336   -3.1164    0.0000 H   0  0  0

+   -3.0652    3.2194    0.0000 H   0  0  0

+   -5.0309    1.7140    0.0000 H   0  0  0

+   -2.2262   -3.4003    0.0000 H   0  0  0

+   -4.4980   -2.4256    0.0000 H   0  0  0

+    1.1947    3.7646    0.0000 H   0  0  0

+    3.4226   -1.8372    0.0000 H   0  0  0

+    2.8014   -0.9728    0.0000 H   0  0  0

+   -5.9409   -0.5085    0.0000 H   0  0  0

+    4.0607   -0.1312    0.0000 H   0  0  0

+    3.5781    4.0037    0.0000 H   0  0  0

+    5.0043    2.0634    0.0000 H   0  0  0

+  1  2  1  0

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+ 14 18  1  0

+ 20 22  1  0

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+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+486-66-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -1.8043    0.5595    0.0168 C   0  0  0

+   -2.2575   -0.7528    0.2430 C   0  0  0

+   -0.3590    0.8243    0.1435 C   0  0  0

+   -2.7045    1.5693   -0.3221 C   0  0  0

+   -1.3786   -1.7197    0.5766 O   0  0  0

+   -3.6117   -1.0309    0.1210 C   0  0  0

+    0.5173   -0.3590    0.2242 C   0  0  0

+    0.0865    1.9584    0.1800 O   0  0  0

+   -4.0341    1.2788   -0.4386 C   0  0  0

+   -0.0564   -1.5739    0.4332 C   0  0  0

+   -4.4936   -0.0178   -0.2159 C   0  0  0

+    1.9877   -0.2274    0.0800 C   0  0  0

+   -5.8178   -0.2914   -0.3349 O   0  0  0

+    2.6514   -0.8971   -0.9463 C   0  0  0

+    2.7079    0.5712    0.9671 C   0  0  0

+    4.0190   -0.7723   -1.0781 C   0  0  0

+    4.0748    0.6920    0.8301 C   0  0  0

+    4.7338    0.0193   -0.1900 C   0  0  0

+    6.0810    0.1403   -0.3225 O   0  0  0

+   -2.3914    2.5342    0.0000 H   0  0  0

+   -3.9366   -1.9919    0.0000 H   0  0  0

+   -4.7051    2.0397    0.0000 H   0  0  0

+    0.5328   -2.3997    0.0000 H   0  0  0

+   -6.8113   -0.4967    0.0000 H   0  0  0

+    2.3041   -1.8503    0.0000 H   0  0  0

+    2.2552    1.4791    0.0000 H   0  0  0

+    4.4727   -1.6797    0.0000 H   0  0  0

+    4.4262    1.6436    0.0000 H   0  0  0

+    7.0914    0.2311    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+ 11 13  1  0

+ 12 14  2  0

+ 12 15  1  0

+ 14 16  1  0

+ 15 17  2  0

+ 16 18  2  0

+ 18 19  1  0

+  7 10  2  0

+  9 11  1  0

+ 17 18  1  0

+  4 20  1  0

+  6 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+120-78-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+   -4.2644   -0.1064   -0.5307 C   0  0  0

+   -3.9687   -0.8650    0.6246 C   0  0  0

+   -3.3117    0.7701   -0.9158 N   0  0  0

+   -5.5185   -0.3532   -1.1358 C   0  0  0

+   -2.3556   -0.2672    1.0688 S   0  0  0

+   -4.8345   -1.7953    1.1413 C   0  0  0

+   -2.1787    0.9131   -0.2614 C   0  0  0

+   -6.3792   -1.2816   -0.6100 C   0  0  0

+   -6.0515   -2.0147    0.5210 C   0  0  0

+   -0.8302    1.9926   -0.6092 S   0  0  0

+    0.8303    1.9923    0.6100 S   0  0  0

+    2.1792    0.9138    0.2611 C   0  0  0

+    3.3123    0.7705    0.9154 N   0  0  0

+    2.3539   -0.2696   -1.0667 S   0  0  0

+    4.2658   -0.1045    0.5288 C   0  0  0

+    3.9697   -0.8631   -0.6265 C   0  0  0

+    5.5178   -0.3552    1.1367 C   0  0  0

+    4.8352   -1.7939   -1.1431 C   0  0  0

+    6.3772   -1.2855    0.6122 C   0  0  0

+    6.0542   -2.0101   -0.5257 C   0  0  0

+   -5.9812    0.4764    0.0000 H   0  0  0

+   -4.3792   -2.6290    0.0000 H   0  0  0

+   -7.3164   -1.1269    0.0000 H   0  0  0

+   -6.4952   -2.8546    0.0000 H   0  0  0

+    5.9826    0.4732    0.0000 H   0  0  0

+    4.3809   -2.6281    0.0000 H   0  0  0

+    7.3144   -1.1311    0.0000 H   0  0  0

+    6.4995   -2.8491    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  6  9  2  0

+  7 10  1  0

+ 10 11  1  0

+ 11 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+ 13 15  1  0

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+ 15 17  1  0

+ 16 18  1  0

+ 17 19  2  0

+ 18 20  2  0

+  5  7  1  0

+  8  9  1  0

+ 15 16  2  0

+ 19 20  1  0

+  4 21  1  0

+  6 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+ 19 27  1  0

+ 20 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+71382-49-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 43                          1 V2000

+    1.5935    2.2345   -0.2483 C   0  0  0

+    0.6912    1.0262   -0.1484 C   0  0  0

+    3.1116    2.0030   -0.2495 C   0  0  0

+    2.3885    2.3482    0.9817 N   0  0  0

+    1.2447   -0.2553   -0.0616 C   0  0  0

+   -0.6612    1.2063   -0.1439 C   0  0  0

+    3.6129    0.5820   -0.1525 C   0  0  0

+    2.7128   -0.4733   -0.0636 C   0  0  0

+    0.4125   -1.3654    0.0301 C   0  0  0

+   -1.5155    0.1061   -0.0522 C   0  0  0

+    4.9720    0.3384   -0.1518 C   0  0  0

+    3.1982   -1.7811    0.0258 C   0  0  0

+   -0.9756   -1.1979    0.0355 C   0  0  0

+   -2.9724    0.2663   -0.0434 C   0  0  0

+    5.4449   -0.9583   -0.0634 C   0  0  0

+    4.5567   -2.0152    0.0266 C   0  0  0

+   -1.8414   -2.3138    0.1286 C   0  0  0

+   -3.7823   -0.8878    0.0523 C   0  0  0

+   -3.5692    1.5260   -0.1267 C   0  0  0

+   -3.1812   -2.1654    0.1356 C   0  0  0

+   -5.1770   -0.7451    0.0617 C   0  0  0

+   -4.9309    1.6316   -0.1148 C   0  0  0

+   -5.7308    0.4988   -0.0213 C   0  0  0

+    1.0600    3.1332    0.0000 H   0  0  0

+    3.8888    2.7017    0.0000 H   0  0  0

+    2.5464    3.3813    0.0000 H   0  0  0

+   -1.0576    2.1733    0.0000 H   0  0  0

+    0.8230   -2.3265    0.0000 H   0  0  0

+    5.6446    1.1382    0.0000 H   0  0  0

+    2.5305   -2.5851    0.0000 H   0  0  0

+    6.4741   -1.1398    0.0000 H   0  0  0

+    4.9157   -2.9967    0.0000 H   0  0  0

+   -1.4341   -3.2762    0.0000 H   0  0  0

+   -2.9766    2.3868    0.0000 H   0  0  0

+   -3.7890   -3.0156    0.0000 H   0  0  0

+   -5.7901   -1.5914    0.0000 H   0  0  0

+   -5.3754    2.5774    0.0000 H   0  0  0

+   -6.7709    0.6010    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  5  9  1  0

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+  7 11  1  0

+  8 12  1  0

+  9 13  2  0

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+ 13 17  1  0

+ 14 18  2  0

+ 14 19  1  0

+ 17 20  2  0

+ 18 21  1  0

+ 19 22  2  0

+ 21 23  2  0

+  3  4  1  0

+  7  8  2  0

+ 10 13  1  0

+ 15 16  1  0

+ 18 20  1  0

+ 22 23  1  0

+  1 24  1  0

+  3 25  1  0

+  4 26  1  0

+  6 27  1  0

+  9 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+ 23 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57-41-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+    0.0224   -0.4012    0.0544 C   0  0  0

+   -1.2641    0.3834    0.0362 C   0  0  0

+    1.2073    0.5276    0.1210 C   0  0  0

+    0.0386   -1.3439    1.1863 N   0  0  0

+    0.1166   -1.2993   -1.1631 C   0  0  0

+   -1.7814    0.8347   -1.1633 C   0  0  0

+   -1.9298    0.6470    1.2190 C   0  0  0

+    2.2363    0.4017   -0.7930 C   0  0  0

+    1.2622    1.5094    1.0929 C   0  0  0

+    0.1270   -2.5780    0.6580 C   0  0  0

+    0.1718   -2.5578   -0.6842 N   0  0  0

+    0.1372   -0.9567   -2.3259 O   0  0  0

+   -2.9616    1.5546   -1.1800 C   0  0  0

+   -3.1096    1.3666    1.2023 C   0  0  0

+    3.3233    1.2539   -0.7319 C   0  0  0

+    2.3488    2.3613    1.1540 C   0  0  0

+    0.1632   -3.5958    1.3212 O   0  0  0

+   -3.6241    1.8230    0.0029 C   0  0  0

+    3.3810    2.2316    0.2433 C   0  0  0

+   -0.7245   -1.3778    0.0000 H   0  0  0

+   -1.3298    1.4508    0.0000 H   0  0  0

+   -2.2705   -0.0366    0.0000 H   0  0  0

+    2.4412   -0.3341    0.0000 H   0  0  0

+    0.5850    1.8627    0.0000 H   0  0  0

+    0.8223   -2.9581    0.0000 H   0  0  0

+   -2.6182    2.2369    0.0000 H   0  0  0

+   -3.5637    0.7524    0.0000 H   0  0  0

+    4.0000    0.8995    0.0000 H   0  0  0

+    2.1451    3.0975    0.0000 H   0  0  0

+   -4.2732    2.2257    0.0000 H   0  0  0

+    3.9684    2.7198    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  2  0

+  3  9  1  0

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+  5 11  1  0

+  5 12  2  0

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+  7 14  2  0

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+  9 16  2  0

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+ 15 19  2  0

+ 10 11  1  0

+ 14 18  1  0

+ 16 19  1  0

+  4 20  1  0

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+  7 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 11 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84-75-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 54                          1 V2000

+    0.7125   -2.1993   -0.1881 C   0  0  0

+   -0.6470   -2.0171    0.1287 C   0  0  0

+    1.5074   -1.0758   -0.7281 C   0  0  0

+    1.3054   -3.4426    0.0156 C   0  0  0

+   -1.2888   -0.7012   -0.0775 C   0  0  0

+   -1.3836   -3.0837    0.6370 C   0  0  0

+    2.6254   -0.6750   -0.0924 O   0  0  0

+    1.1525   -0.5142   -1.7448 O   0  0  0

+    0.5595   -4.4885    0.5261 C   0  0  0

+   -2.6153   -0.5620    0.1106 O   0  0  0

+   -0.6199    0.2542   -0.4165 O   0  0  0

+   -0.7793   -4.3122    0.8276 C   0  0  0

+    3.4061    0.4285   -0.6228 C   0  0  0

+   -3.2456    0.7303   -0.0919 C   0  0  0

+    4.6148    0.6788    0.2812 C   0  0  0

+   -4.7458    0.6151    0.1858 C   0  0  0

+    5.4375    1.8414   -0.2776 C   0  0  0

+   -5.4100    1.9768   -0.0276 C   0  0  0

+    6.6463    2.0917    0.6264 C   0  0  0

+   -6.9101    1.8616    0.2501 C   0  0  0

+    7.4689    3.2544    0.0675 C   0  0  0

+   -7.5743    3.2233    0.0367 C   0  0  0

+    8.6777    3.5047    0.9715 C   0  0  0

+   -9.0745    3.1081    0.3144 C   0  0  0

+    2.3293   -3.5322    0.0000 H   0  0  0

+   -2.4086   -3.0081    0.0000 H   0  0  0

+    0.9693   -5.4310    0.0000 H   0  0  0

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+   -5.7188    0.2839    0.0000 H   0  0  0

+   -4.5392   -0.3917    0.0000 H   0  0  0

+    5.5085    2.8667    0.0000 H   0  0  0

+    4.4694    2.1866    0.0000 H   0  0  0

+   -4.4370    2.3080    0.0000 H   0  0  0

+   -5.6166    2.9836    0.0000 H   0  0  0

+    6.5753    1.0664    0.0000 H   0  0  0

+    7.6144    1.7466    0.0000 H   0  0  0

+   -7.8831    1.5304    0.0000 H   0  0  0

+   -6.7035    0.8548    0.0000 H   0  0  0

+    7.5399    4.2797    0.0000 H   0  0  0

+    6.5008    3.5995    0.0000 H   0  0  0

+   -6.6013    3.5545    0.0000 H   0  0  0

+   -7.7809    4.2301    0.0000 H   0  0  0

+    8.8861    2.4983    0.0000 H   0  0  0

+    9.6841    3.7131    0.0000 H   0  0  0

+    8.4693    4.5111    0.0000 H   0  0  0

+   -9.1532    4.1329    0.0000 H   0  0  0

+  -10.0993    3.0294    0.0000 H   0  0  0

+   -8.9958    2.0833    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

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+  7 13  1  0

+ 10 14  1  0

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+ 20 22  1  0

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+  9 12  1  0

+  4 25  1  0

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+  9 27  1  0

+ 12 28  1  0

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+ 23 49  1  0

+ 23 50  1  0

+ 23 51  1  0

+ 24 52  1  0

+ 24 53  1  0

+ 24 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+33757-42-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.7011   -0.2364   -0.1701 C   0  0  0

+   -1.7856    0.6441    0.0637 C   0  0  0

+    0.5831    0.3037   -0.4013 C   0  0  0

+   -0.9043   -1.5562   -0.1749 N   0  0  0

+   -1.5691    2.0318    0.0619 C   0  0  0

+   -3.0648    0.1037    0.2940 C   0  0  0

+    0.7554    1.6701   -0.3949 C   0  0  0

+    1.6705   -0.5416   -0.6352 N   0  0  0

+   -2.0953   -2.0635    0.0337 C   0  0  0

+   -0.3198    2.5238   -0.1645 C   0  0  0

+   -3.2024   -1.2553    0.2811 C   0  0  0

+    2.7801   -0.4377    0.1227 C   0  0  0

+    3.9999   -1.2573   -0.2109 C   0  0  0

+    2.7969    0.3154    1.0732 O   0  0  0

+   -2.3728    2.6754    0.0000 H   0  0  0

+   -3.8932    0.7153    0.0000 H   0  0  0

+    1.7089    2.0589    0.0000 H   0  0  0

+    1.3823   -1.5301    0.0000 H   0  0  0

+   -2.2124   -3.0865    0.0000 H   0  0  0

+   -0.1680    3.5422    0.0000 H   0  0  0

+   -4.1427   -1.6748    0.0000 H   0  0  0

+    3.4256   -2.1120    0.0000 H   0  0  0

+    4.8546   -1.8316    0.0000 H   0  0  0

+    4.5742   -0.4026    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+  8 12  1  0

+ 12 13  1  0

+ 12 14  2  0

+  7 10  1  0

+  9 11  2  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109-97-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+   -0.9679    0.7045    0.0000 C   0  0  0

+   -0.9680   -0.7044    0.0000 C   0  0  0

+    0.3188    1.1081    0.0000 C   0  0  0

+    0.3187   -1.1081    0.0000 C   0  0  0

+    1.1131    0.0000    0.0000 N   0  0  0

+   -1.7920    1.3098    0.0000 H   0  0  0

+   -1.7922   -1.3096    0.0000 H   0  0  0

+    0.6428    2.0779    0.0000 H   0  0  0

+    0.6427   -2.0780    0.0000 H   0  0  0

+    2.1356    0.0000    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  2  0

+  3  5  1  0

+  4  5  1  0

+  1  6  1  0

+  2  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+19900-72-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 48                          1 V2000

+    1.2246   -0.0678   -0.6815 C   0  0  0

+    1.3109   -1.0670    0.2702 C   0  0  0

+   -0.0028    0.0399   -1.5492 C   0  0  0

+    2.2597    0.8365   -0.8352 C   0  0  0

+    2.4345   -1.1687    1.0671 C   0  0  0

+    0.1777   -2.0460    0.4386 C   0  0  0

+   -1.2302    0.1056   -0.6772 C   0  0  0

+    3.3835    0.7439   -0.0383 C   0  0  0

+    2.1612    1.9239   -1.8739 C   0  0  0

+    3.4783   -0.2657    0.9116 C   0  0  0

+    0.3785   -3.2271   -0.5130 C   0  0  0

+   -1.3221    1.0662    0.3135 C   0  0  0

+   -2.2642   -0.7911   -0.8731 C   0  0  0

+    4.6157   -0.3653    1.7160 N   0  0  0

+   -2.4453    1.1291    1.1143 C   0  0  0

+   -0.1950    2.0451    0.5197 C   0  0  0

+   -3.3906   -0.7338   -0.0757 C   0  0  0

+   -2.1625   -1.8319   -1.9583 C   0  0  0

+   -3.4837    0.2261    0.9239 C   0  0  0

+   -0.3066    3.1748   -0.5061 C   0  0  0

+   -4.6210    0.2866    1.7323 N   0  0  0

+    0.4786    0.7438    0.0000 H   0  0  0

+   -0.3805    0.8045    0.0000 H   0  0  0

+    2.6958   -1.9805    0.0000 H   0  0  0

+   -0.2543   -1.3107    0.0000 H   0  0  0

+   -0.6235   -2.3382    0.0000 H   0  0  0

+    3.9831    1.3503    0.0000 H   0  0  0

+    3.0105    2.0008    0.0000 H   0  0  0

+    2.0843    2.7732    0.0000 H   0  0  0

+    1.3119    1.8470    0.0000 H   0  0  0

+   -0.4622   -3.3700    0.0000 H   0  0  0

+    0.5214   -4.0678    0.0000 H   0  0  0

+    1.2192   -3.0842    0.0000 H   0  0  0

+    4.9760   -1.1382    0.0000 H   0  0  0

+    5.1049    0.3332    0.0000 H   0  0  0

+   -2.7216    1.9359    0.0000 H   0  0  0

+    0.2210    1.3007    0.0000 H   0  0  0

+    0.6187    2.3004    0.0000 H   0  0  0

+   -3.9796   -1.3505    0.0000 H   0  0  0

+   -3.0112   -1.9148    0.0000 H   0  0  0

+   -2.0796   -2.6806    0.0000 H   0  0  0

+   -1.3138   -1.7490    0.0000 H   0  0  0

+    0.5421    3.2586    0.0000 H   0  0  0

+   -0.3904    4.0235    0.0000 H   0  0  0

+   -1.1553    3.0910    0.0000 H   0  0  0

+   -5.0076    1.0467    0.0000 H   0  0  0

+   -5.0860   -0.4282    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

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+  7 12  1  0

+  7 13  2  0

+ 10 14  1  0

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+ 12 16  1  0

+ 13 17  1  0

+ 13 18  1  0

+ 15 19  1  0

+ 16 20  1  0

+ 19 21  1  0

+  8 10  1  0

+ 17 19  2  0

+  3 22  1  0

+  3 23  1  0

+  5 24  1  0

+  6 25  1  0

+  6 26  1  0

+  8 27  1  0

+  9 28  1  0

+  9 29  1  0

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+ 18 42  1  0

+ 20 43  1  0

+ 20 44  1  0

+ 20 45  1  0

+ 21 46  1  0

+ 21 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+107-16-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  6                          1 V2000

+   -0.7120   -0.1546    0.0000 C   0  0  0

+    0.6627   -0.6810    0.0000 C   0  0  0

+   -1.7728    0.2516    0.0000 N   0  0  0

+    1.5893    0.4069    0.0000 O   0  0  0

+    0.1688   -1.6322    0.0000 H   0  0  0

+    1.5519   -1.2793    0.0000 H   0  0  0

+    2.2843    1.2228    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  3  0

+  2  4  1  0

+  2  5  1  0

+  2  6  1  0

+  4  7  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+123-54-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    1.2305    0.1400   -0.0011 C   0  0  0

+    0.0000    1.0101    0.0005 C   0  0  0

+    2.5992    0.7705   -0.0008 C   0  0  0

+    1.1196   -1.0625    0.0023 O   0  0  0

+   -1.2305    0.1400   -0.0002 C   0  0  0

+   -2.5992    0.7705    0.0011 C   0  0  0

+   -1.1196   -1.0625   -0.0019 O   0  0  0

+    0.7527    1.8532    0.0000 H   0  0  0

+   -0.7527    1.8532    0.0000 H   0  0  0

+    3.0721   -0.2560    0.0000 H   0  0  0

+    3.6257    1.2434    0.0000 H   0  0  0

+    2.1263    1.7970    0.0000 H   0  0  0

+   -2.1263    1.7970    0.0000 H   0  0  0

+   -3.6257    1.2434    0.0000 H   0  0  0

+   -3.0721   -0.2560    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  5  6  1  0

+  5  7  2  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  3 12  1  0

+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+10184-51-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -1.9513   -1.8599    0.0017 N   0  0  0

+   -1.2166   -0.6840    0.0026 C   0  0  0

+    0.1876   -0.7142    0.0010 C   0  0  0

+   -1.8249    0.4979   -0.0006 N   0  3  0

+    0.8778    0.5102    0.0014 C   0  0  0

+    1.1194   -1.6977   -0.0011 N   0  0  0

+   -3.0420    0.5442   -0.0035 O   0  0  0

+   -1.1331    1.6230   -0.0003 C   0  5  0

+    2.2134    0.1912   -0.0004 N   0  0  0

+    0.1841    1.6427    0.0030 N   0  0  0

+    2.3084   -1.1686   -0.0019 C   0  0  0

+    3.3310    1.1384   -0.0011 C   0  0  0

+   -2.9668   -1.8245    0.0000 H   0  0  0

+   -1.4742   -2.7570    0.0000 H   0  0  0

+    3.1793   -1.6920    0.0000 H   0  0  0

+    3.9880    0.3632    0.0000 H   0  0  0

+    4.1062    1.7954    0.0000 H   0  0  0

+    2.6740    1.9136    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  2  0

+  8  4  1  0

+  9  5  1  0

+ 10  5  2  0

+ 11  6  2  0

+ 12  9  1  0

+  8 10  1  0

+  9 11  1  0

+  1 13  1  0

+  1 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 12 17  1  0

+ 12 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+53175-28-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+   -0.2462   -0.1676   -0.0024 C   0  0  0

+   -1.2936   -0.9958   -0.0017 C   0  0  0

+   -0.4584    1.2806    0.0005 C   0  0  0

+    1.3671   -0.8085    0.0006 Cl  0  0  0

+   -2.6942   -0.4395    0.0020 C   0  0  0

+    0.4932    2.0331   -0.0001 O   0  0  0

+   -1.1345   -2.0820    0.0000 H   0  0  0

+   -1.4786    1.6858    0.0000 H   0  0  0

+   -2.2890    0.5807    0.0000 H   0  0  0

+   -3.7144   -0.0343    0.0000 H   0  0  0

+   -3.0994   -1.4597    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  2  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+87-51-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -0.7267   -0.1402   -0.3196 C   0  0  0

+   -1.6940    0.7820    0.1194 C   0  0  0

+    0.4923    0.6355   -0.5603 C   0  0  0

+   -1.0578   -1.4911   -0.4434 C   0  0  0

+   -1.0942    2.0212    0.1392 N   0  0  0

+   -2.9732    0.3320    0.4302 C   0  0  0

+    0.2076    1.9145   -0.2687 C   0  0  0

+    1.8153    0.0993   -1.0433 C   0  0  0

+   -2.3214   -1.9106   -0.1370 C   0  0  0

+   -3.2770   -1.0057    0.3053 C   0  0  0

+    2.6596   -0.2958    0.1407 C   0  0  0

+    3.8878   -0.8027   -0.0500 O   0  0  0

+    2.2310   -0.1564    1.2618 O   0  0  0

+   -0.3226   -2.1696    0.0000 H   0  0  0

+   -1.5905    2.8899    0.0000 H   0  0  0

+   -3.7201    0.9976    0.0000 H   0  0  0

+    0.8649    2.6688    0.0000 H   0  0  0

+    2.6254    0.6863    0.0000 H   0  0  0

+    1.6945    1.0924    0.0000 H   0  0  0

+   -2.5386   -2.8872    0.0000 H   0  0  0

+   -4.2343   -1.2962    0.0000 H   0  0  0

+    4.8126   -1.1844    0.0000 H   0  0  0

+  1  2  2  0

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+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2016-88-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 24                          1 V2000

+   -1.6493    0.1204   -0.0396 C   0  0  0

+   -2.7411    1.0489   -0.3792 C   0  0  0

+   -0.5099    0.5902    0.6333 C   0  0  0

+   -1.7433   -1.1694   -0.3658 N   0  0  0

+   -3.8141    1.1519    0.4298 N   0  0  0

+   -2.6743    1.7225   -1.3893 O   0  0  0

+    0.4710   -0.2515    0.9371 N   0  0  0

+   -0.4094    1.9256    0.9780 N   0  0  0

+   -0.7691   -1.9983   -0.0624 C   0  0  0

+   -4.8915    1.9272    0.0516 C   0  0  0

+    0.3713   -1.5316    0.6045 C   0  0  0

+   -0.8964   -3.6763   -0.4885 Cl  0  0  0

+   -5.9232    2.1470    0.9330 N   0  0  0

+   -4.9307    2.4506   -1.1401 N   0  0  0

+    1.3938   -2.4089    0.9208 N   0  0  0

+   11.4662    1.3261   -0.2225 Cl  0  0  0

+   -4.1531    0.2506    0.0000 H   0  0  0

+    0.4583    2.3431    0.0000 H   0  0  0

+   -1.2049    2.4683    0.0000 H   0  0  0

+   -6.2203    3.0630    0.0000 H   0  0  0

+   -6.5679    1.4317    0.0000 H   0  0  0

+   -5.0026    3.4109    0.0000 H   0  0  0

+    1.2162   -3.3554    0.0000 H   0  0  0

+    2.3023   -2.0895    0.0000 H   0  0  0

+   12.4292    1.3261    0.0000 H   0  0  0

+  1  2  1  0

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+  5 17  1  0

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+ 13 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2735-04-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    1.0760   -0.2671   -0.0030 C   0  0  0

+   -0.1299   -0.9483   -0.0031 C   0  0  0

+    1.0867    1.1256   -0.0006 C   0  0  0

+    2.2480   -0.9572    0.0004 O   0  0  0

+   -1.3240   -0.2428   -0.0008 C   0  0  0

+   -0.1098    1.8267    0.0017 C   0  0  0

+    2.3060    1.8182   -0.0001 N   0  0  0

+    1.9098   -2.3456    0.0034 C   0  0  0

+   -1.3117    1.1440    0.0011 C   0  0  0

+   -2.5081   -0.9117   -0.0008 O   0  0  0

+   -3.5405    0.0763    0.0018 C   0  0  0

+   -0.1400   -1.9884    0.0000 H   0  0  0

+   -0.1028    2.8668    0.0000 H   0  0  0

+    3.2031    1.2918    0.0000 H   0  0  0

+    2.3133    2.8583    0.0000 H   0  0  0

+    0.8992   -2.0994    0.0000 H   0  0  0

+    1.6636   -3.3562    0.0000 H   0  0  0

+    2.9204   -2.5918    0.0000 H   0  0  0

+   -2.2083    1.6712    0.0000 H   0  0  0

+   -2.8213    0.8278    0.0000 H   0  0  0

+   -4.2920    0.7955    0.0000 H   0  0  0

+   -4.2597   -0.6752    0.0000 H   0  0  0

+  1  2  1  0

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+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+21416-67-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -2.4250   -0.4099   -0.3392 N   0  0  0

+   -3.5705   -1.3148   -0.4991 C   0  0  0

+   -2.6189    0.2990    0.9322 C   0  0  0

+   -1.2372   -1.2580   -0.1727 C   0  0  0

+   -4.8453   -0.5132   -0.5378 C   0  0  0

+   -3.9023    1.0860    0.8806 C   0  0  0

+    0.0000   -0.3746    0.0001 C   0  0  0

+   -4.9416    0.6415    0.1485 N   0  0  0

+   -5.7879   -0.9088   -1.1894 O   0  0  0

+   -3.9999    2.1235    1.5001 O   0  0  0

+    1.2372   -1.2579    0.1735 C   0  0  0

+    2.4250   -0.4097    0.3394 N   0  0  0

+    3.5705   -1.3144    0.5000 C   0  0  0

+    2.6189    0.2984   -0.9324 C   0  0  0

+    4.8453   -0.5129    0.5381 C   0  0  0

+    3.9023    1.0855   -0.8813 C   0  0  0

+    4.9416    0.6414   -0.1489 N   0  0  0

+    5.7879   -0.9081    1.1900 O   0  0  0

+    3.9999    2.1225   -1.5014 O   0  0  0

+   -4.1840   -2.0813    0.0000 H   0  0  0

+   -2.8785   -2.0113    0.0000 H   0  0  0

+   -1.6371    0.2937    0.0000 H   0  0  0

+   -2.3497    1.2432    0.0000 H   0  0  0

+   -1.8922   -1.9894    0.0000 H   0  0  0

+   -0.5822   -1.9894    0.0000 H   0  0  0

+    0.6549    0.3569    0.0000 H   0  0  0

+   -0.6550    0.3568    0.0000 H   0  0  0

+   -5.7829    1.1477    0.0000 H   0  0  0

+    0.5823   -1.9894    0.0000 H   0  0  0

+    1.8922   -1.9893    0.0000 H   0  0  0

+    2.8785   -2.0109    0.0000 H   0  0  0

+    4.1840   -2.0809    0.0000 H   0  0  0

+    2.3498    1.2426    0.0000 H   0  0  0

+    1.6371    0.2933    0.0000 H   0  0  0

+    5.7828    1.1478    0.0000 H   0  0  0

+  1  2  1  0

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+  6  8  1  0

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+ 11 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 14 33  1  0

+ 14 34  1  0

+ 17 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6223-35-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 38                          1 V2000

+   -0.9080    0.2300   -0.1674 C   0  0  0

+   -1.8868   -0.8832   -0.1847 C   0  0  0

+    0.2487   -0.2526   -0.7783 C   0  0  0

+   -1.0753    1.5163    0.3539 C   0  0  0

+   -1.2502   -1.9583   -0.8051 C   0  0  0

+   -3.1929   -0.8892    0.3117 C   0  0  0

+    0.0289   -1.5658   -1.1555 C   0  0  0

+    1.7377    0.6557   -1.0283 S   0  0  0

+   -2.2002    2.0363    0.9724 C   0  0  0

+    0.1049    2.4450    0.2278 C   0  0  0

+   -1.8539   -3.3169   -1.0517 C   0  0  0

+   -3.8645    0.1514    0.9334 C   0  0  0

+    1.4139    1.6792   -1.9594 O   0  0  0

+    2.2844    0.8648    0.2665 O   0  0  0

+    2.7158   -0.2627   -1.7468 O   0  0  0

+   -3.4187    1.4288    1.2271 C   0  0  0

+   -5.2756   -0.1558    1.3642 C   0  0  0

+   -6.1101   -0.5397    0.1406 C   0  0  0

+   -5.2636   -1.3186    2.3585 C   0  0  0

+   11.8760   -0.8972    1.8706 Na  0  3  0

+   -3.6641   -1.7588    0.0000 H   0  0  0

+    0.7729   -2.2176    0.0000 H   0  0  0

+   -2.2148    3.0253    0.0000 H   0  0  0

+    0.7166    1.6677    0.0000 H   0  0  0

+    0.8822    3.0567    0.0000 H   0  0  0

+   -0.5068    3.2223    0.0000 H   0  0  0

+   -2.7578   -2.9153    0.0000 H   0  0  0

+   -2.2555   -4.2208    0.0000 H   0  0  0

+   -0.9500   -3.7185    0.0000 H   0  0  0

+   -4.1610    2.0825    0.0000 H   0  0  0

+   -5.5893    0.7822    0.0000 H   0  0  0

+   -6.5235    0.3589    0.0000 H   0  0  0

+   -7.0087   -0.9531    0.0000 H   0  0  0

+   -5.6967   -1.4383    0.0000 H   0  0  0

+   -6.2526   -1.3288    0.0000 H   0  0  0

+   -5.2534   -2.3076    0.0000 H   0  0  0

+   -4.2746   -1.3084    0.0000 H   0  0  0

+    3.4369   -0.9397    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  8 13  2  0

+  8 14  2  0

+  8 15  1  0

+  9 16  1  0

+ 12 17  1  0

+ 17 18  1  0

+ 17 19  1  0

+  5  7  2  0

+ 12 16  2  0

+  6 21  1  0

+  7 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 15 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+81-14-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 39                          1 V2000

+   -0.8686    0.0001   -0.0084 C   0  0  0

+   -0.1801   -1.2007    0.0030 C   0  0  0

+   -0.1804    1.2007    0.0022 C   0  0  0

+   -2.3752    0.0001   -0.0388 C   0  0  0

+    1.1983   -1.2090    0.0246 C   0  0  0

+   -0.9259   -2.4793   -0.0085 N   0  3  0

+    1.1984    1.2091    0.0248 C   0  0  0

+   -0.9263    2.4791   -0.0102 N   0  3  0

+   -2.9143    0.0004    1.3931 C   0  0  0

+   -2.8706    1.2491   -0.7706 C   0  0  0

+   -2.8705   -1.2494   -0.7699 C   0  0  0

+    1.9012    0.0002    0.0355 C   0  0  0

+    1.9459   -2.5175    0.0370 C   0  0  0

+   -0.9644   -3.1527   -1.0227 O   0  0  0

+   -1.5011   -2.8579    0.9961 O   0  5  0

+    1.9459    2.5176    0.0373 C   0  0  0

+   -1.5131    2.8515    0.9901 O   0  0  0

+   -0.9532    3.1587   -1.0206 O   0  5  0

+    3.3727    0.0003    0.0591 C   0  0  0

+    4.1052    0.0150    1.3760 C   0  0  0

+    3.9957   -0.0115   -0.9811 O   0  0  0

+   -2.9137    1.0345    0.0000 H   0  0  0

+   -3.9484    0.0010    0.0000 H   0  0  0

+   -2.9149   -1.0337    0.0000 H   0  0  0

+   -1.9093    1.6304    0.0000 H   0  0  0

+   -3.2519    2.2104    0.0000 H   0  0  0

+   -3.8319    0.8678    0.0000 H   0  0  0

+   -3.8318   -0.8683    0.0000 H   0  0  0

+   -3.2516   -2.2107    0.0000 H   0  0  0

+   -1.9092   -1.6305    0.0000 H   0  0  0

+    1.0480   -3.0305    0.0000 H   0  0  0

+    2.4589   -3.4154    0.0000 H   0  0  0

+    2.8438   -2.0045    0.0000 H   0  0  0

+    2.8438    2.0046    0.0000 H   0  0  0

+    2.4589    3.4155    0.0000 H   0  0  0

+    1.0480    3.0306    0.0000 H   0  0  0

+    4.1259   -1.0189    0.0000 H   0  0  0

+    5.1391    0.0357    0.0000 H   0  0  0

+    4.0845    1.0489    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+  6 14  2  0

+  6 15  1  0

+  7 16  1  0

+  8 17  2  0

+  8 18  1  0

+ 12 19  1  0

+ 19 20  1  0

+ 19 21  2  0

+  7 12  2  0

+  9 22  1  0

+  9 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 11 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 16 36  1  0

+ 20 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+51775-36-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.4878    0.1752   -0.5369 C   0  0  1

+   -1.0520    0.2101   -0.2365 C   0  0  0

+    1.0448    0.9141    0.7177 C   0  0  0

+    0.8027   -1.3268   -0.2630 C   0  0  1

+    0.9263    0.7315   -1.8930 C   0  0  0

+   -0.9591   -0.4264    1.1949 C   0  0  2

+   -1.5957    1.6396   -0.1941 C   0  0  0

+   -1.8452   -0.6697   -1.2049 C   0  0  0

+    0.0872    0.5159    1.8639 C   0  0  0

+    2.7222    0.3608    1.0797 Cl  0  0  0

+    1.0115    2.6986    0.4624 Cl  0  0  0

+   -0.1549   -1.7250    0.8831 C   0  0  2

+    0.4185   -2.2989   -1.7321 Cl  0  0  0

+    2.7183    0.6026   -2.0445 Cl  0  0  0

+   -3.3003    1.6171    0.3928 Cl  0  0  0

+   -3.5580   -0.7788   -0.6523 Cl  0  0  0

+    0.8069   -2.1988    2.3326 Cl  0  0  0

+    1.8996   -1.4201    0.0000 H   0  0  0

+    1.2203    1.7923    0.0000 H   0  0  0

+   -0.0557    1.2290    0.0000 H   0  0  0

+   -1.9933   -0.8036    0.0000 H   0  0  0

+   -0.5282    1.9084    0.0000 H   0  0  0

+   -1.7383    2.7311    0.0000 H   0  0  0

+   -2.0662   -1.7481    0.0000 H   0  0  0

+   -0.8627   -1.1662    0.0000 H   0  0  0

+    0.1054    1.6166    0.0000 H   0  0  0

+   -0.9147    0.9719    0.0000 H   0  0  0

+   -0.8947   -2.5401    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  7 15  1  0

+  8 16  1  0

+ 12 17  1  0

+  6  9  1  0

+  6 12  1  0

+  4 18  1  0

+  5 19  1  0

+  5 20  1  0

+  6 21  1  0

+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+  8 25  1  0

+  9 26  1  0

+  9 27  1  0

+ 12 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+634-66-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    0.6922   -0.3035   -0.0018 C   0  0  0

+   -0.6922   -0.3035   -0.0010 C   0  0  0

+    1.3835    0.8957   -0.0010 C   0  0  0

+    1.5607   -1.8067    0.0033 Cl  0  0  0

+   -1.3835    0.8957    0.0006 C   0  0  0

+   -1.5607   -1.8067   -0.0026 Cl  0  0  0

+    0.6910    2.0935    0.0006 C   0  0  0

+    3.1195    0.8968   -0.0015 Cl  0  0  0

+   -0.6910    2.0935    0.0015 C   0  0  0

+   -3.1195    0.8968    0.0011 Cl  0  0  0

+    1.2098    2.9928    0.0000 H   0  0  0

+   -1.2098    2.9928    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  7  9  2  0

+  7 11  1  0

+  9 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5742-17-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 31                          1 V2000

+   -2.9322   -0.2207    0.0458 C   0  0  0

+   -3.8878    0.7187   -0.3180 C   0  0  0

+   -1.7029    0.1965    0.5327 C   0  0  0

+   -3.2037   -1.5478   -0.0699 O   0  0  0

+   -3.6115    2.0672   -0.1940 C   0  0  0

+   -5.4282    0.1998   -0.9274 Cl  0  0  0

+   -1.4307    1.5459    0.6551 C   0  0  0

+   -2.0406   -2.2477    0.3764 C   0  0  0

+   -2.3836    2.4807    0.2923 C   0  0  0

+   -2.2772   -3.7324    0.2729 C   0  0  0

+   -2.0386    4.1751    0.4471 Cl  0  0  0

+   -1.3145   -4.5927    0.6402 O   0  0  0

+   -3.3336   -4.1484   -0.1405 O   0  0  0

+   12.7656   -0.1849   -0.5195 C   0  0  0

+   11.7127    0.8503   -0.9204 C   0  0  0

+   14.0211    0.5322   -0.0189 C   0  0  0

+   12.2306   -1.0389    0.5493 N   0  0  0

+   -0.9392   -0.4751    0.0000 H   0  0  0

+   -4.3734    2.7409    0.0000 H   0  0  0

+   -0.4585    1.8445    0.0000 H   0  0  0

+   -1.0649   -2.5345    0.0000 H   0  0  0

+   -1.6317   -1.3165    0.0000 H   0  0  0

+   -0.5562   -5.2704    0.0000 H   0  0  0

+   13.4700   -0.9185    0.0000 H   0  0  0

+   12.4257    1.5755    0.0000 H   0  0  0

+   10.9875    1.5633    0.0000 H   0  0  0

+   10.9997    0.1251    0.0000 H   0  0  0

+   14.5255   -0.3509    0.0000 H   0  0  0

+   14.9042    1.0366    0.0000 H   0  0  0

+   13.5167    1.4153    0.0000 H   0  0  0

+   11.2142   -1.0022    0.0000 H   0  0  0

+   12.7070   -1.9374    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  8 10  1  0

+  9 11  1  0

+ 10 12  1  0

+ 10 13  2  0

+ 14 15  1  0

+ 14 16  1  0

+ 14 17  1  0

+  7  9  2  0

+  3 18  1  0

+  5 19  1  0

+  7 20  1  0

+  8 21  1  0

+  8 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+90-05-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.5244    0.0558    0.0019 C   0  0  0

+    0.4567   -0.9309    0.0007 C   0  0  0

+   -0.1585    1.3923    0.0015 C   0  0  0

+   -1.8395   -0.2907   -0.0023 O   0  0  0

+    1.7953   -0.5727   -0.0008 C   0  0  0

+    0.1027   -2.2440    0.0007 O   0  0  0

+    1.1787    1.7429   -0.0001 C   0  0  0

+   -2.5875    0.9269    0.0002 C   0  0  0

+    2.1535    0.7625   -0.0012 C   0  0  0

+   -0.8877    2.1295    0.0000 H   0  0  0

+    2.5283   -1.3061    0.0000 H   0  0  0

+   -0.1672   -3.2452    0.0000 H   0  0  0

+    1.4512    2.7434    0.0000 H   0  0  0

+   -1.7040    1.4697    0.0000 H   0  0  0

+   -3.1303    1.8104    0.0000 H   0  0  0

+   -3.4710    0.3841    0.0000 H   0  0  0

+    3.1555    1.0293    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  2  0

+  4  8  1  0

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+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  8 15  1  0

+  8 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+77500-04-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.5689   -0.3292    0.0016 C   0  0  0

+   -0.8784   -0.1302    0.0010 C   0  0  0

+    1.4011    0.7932    0.0009 C   0  0  0

+    1.3637   -1.4235   -0.0025 N   0  0  0

+   -1.3835    1.1944   -0.0004 C   0  0  0

+   -1.7222   -1.1605    0.0012 N   0  0  0

+    2.6978    0.3091    0.0017 N   0  0  0

+    0.8544    2.0790   -0.0005 C   0  0  0

+    2.6216   -1.0524    0.0006 C   0  0  0

+   -0.4875    2.2803   -0.0015 C   0  0  0

+   -2.7055    1.3922   -0.0010 N   0  0  0

+   -3.0198   -0.9411    0.0002 C   0  0  0

+    3.9243    1.1104    0.0006 C   0  0  0

+    3.7031   -1.9090   -0.0017 N   0  0  0

+   -3.5196    0.3596   -0.0003 C   0  0  0

+   -3.9741   -2.1074    0.0004 C   0  0  0

+    1.4889    2.8985    0.0000 H   0  0  0

+   -0.8584    3.2481    0.0000 H   0  0  0

+    4.4912    0.2427    0.0000 H   0  0  0

+    4.7920    1.6773    0.0000 H   0  0  0

+    3.3574    1.9781    0.0000 H   0  0  0

+    3.5520   -2.9343    0.0000 H   0  0  0

+    4.6666   -1.5272    0.0000 H   0  0  0

+   -4.5443    0.5149    0.0000 H   0  0  0

+   -4.7762   -1.4511    0.0000 H   0  0  0

+   -4.6304   -2.9095    0.0000 H   0  0  0

+   -3.1720   -2.7637    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  2  0

+  6 12  1  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+  7  9  1  0

+  8 10  2  0

+ 12 15  2  0

+  8 17  1  0

+ 10 18  1  0

+ 13 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+549-49-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 50 52                          1 V2000

+   -3.0412   -1.7810    0.3758 C   0  0  0

+   -2.5018   -0.6076    0.9357 C   0  0  0

+   -2.1661   -2.8371    0.0184 C   0  0  0

+   -4.4214   -1.9197    0.1614 C   0  0  0

+   -3.3924    0.5418    1.3318 C   0  0  2

+   -1.1487   -0.5398    1.1104 C   0  0  0

+   -2.7015   -4.0112   -0.5413 C   0  0  0

+   -0.8508   -2.7059    0.2157 N   0  0  0

+   -4.9063   -3.0741   -0.3847 C   0  0  0

+   -2.7716    1.8561    0.8542 C   0  0  1

+   -3.5305    0.5692    2.7538 O   0  0  0

+   -0.3451   -1.6146    0.7373 C   0  0  0

+   -4.0435   -4.1185   -0.7318 C   0  0  0

+   -6.2425   -3.2093   -0.5926 O   0  0  0

+   -2.3189    1.6980   -0.5218 N   0  0  0

+   -3.8095    2.9717    0.9713 C   0  0  0

+   -6.4424   -4.5029   -1.1660 C   0  0  0

+   -1.7058    2.9358   -0.9834 C   0  0  0

+   -3.4482    1.3545   -1.3748 C   0  0  0

+   -4.0458    3.5759   -0.4202 C   0  0  1

+   -2.7003    4.0959   -0.9458 C   0  0  1

+   -4.5142    2.4497   -1.3526 C   0  0  0

+   -2.1831    5.1712   -0.0253 C   0  0  0

+   -1.9539    6.3751   -0.4881 C   0  0  0

+   11.9532   -0.3265   -0.1049 Br  0  0  0

+   -5.0198   -1.1104    0.0000 H   0  0  0

+   -3.9217   -0.3143    0.0000 H   0  0  0

+   -0.7206    0.3711    0.0000 H   0  0  0

+   -2.1238   -4.8354    0.0000 H   0  0  0

+   -2.2211    2.6987    0.0000 H   0  0  0

+   -4.5178    0.7651    0.0000 H   0  0  0

+    0.6560   -1.5101    0.0000 H   0  0  0

+   -4.4357   -5.0454    0.0000 H   0  0  0

+   -4.8157    2.9971    0.0000 H   0  0  0

+   -4.2230    2.0541    0.0000 H   0  0  0

+   -7.4371   -4.3492    0.0000 H   0  0  0

+   -6.5961   -5.4976    0.0000 H   0  0  0

+   -5.4477   -4.6566    0.0000 H   0  0  0

+   -0.8717    2.3725    0.0000 H   0  0  0

+   -1.0361    3.6871    0.0000 H   0  0  0

+   -4.2714    0.7754    0.0000 H   0  0  0

+   -3.0067    0.4500    0.0000 H   0  0  0

+   -4.7484    4.2966    0.0000 H   0  0  0

+   -3.3831    4.8353    0.0000 H   0  0  0

+   -5.3831    2.9577    0.0000 H   0  0  0

+   -5.1345    1.6570    0.0000 H   0  0  0

+   -1.2271    4.8563    0.0000 H   0  0  0

+   -1.0035    6.7065    0.0000 H   0  0  0

+   -2.7161    7.0325    0.0000 H   0  0  0

+   12.9597   -0.3265    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  2  0

+  9 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 14 17  1  0

+ 15 18  1  0

+ 15 19  1  0

+ 16 20  1  0

+ 18 21  1  0

+ 19 22  1  0

+ 21 23  1  0

+ 23 24  2  0

+  8 12  1  0

+  9 13  1  0

+ 20 21  1  0

+ 20 22  1  0

+  4 26  1  0

+  5 27  1  0

+  6 28  1  0

+  7 29  1  0

+ 10 30  1  0

+ 11 31  1  0

+ 12 32  1  0

+ 13 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+ 17 38  1  0

+ 18 39  1  0

+ 18 40  1  0

+ 19 41  1  0

+ 19 42  1  0

+ 20 43  1  0

+ 21 44  1  0

+ 22 45  1  0

+ 22 46  1  0

+ 23 47  1  0

+ 24 48  1  0

+ 24 49  1  0

+ 25 50  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+522-19-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -0.2702    0.5746   -0.1739 C   0  0  0

+   -0.2619   -0.8195    0.0778 C   0  0  0

+    0.9579    1.2613   -0.2731 C   0  0  0

+   -1.4930    1.2498   -0.3262 C   0  0  0

+   -1.4938   -1.5031    0.1763 C   0  0  0

+    0.8926   -1.4775    0.2192 N   0  0  0

+    2.1262    0.5219   -0.1163 C   0  0  0

+    0.9985    2.5952   -0.5125 O   0  0  0

+   -2.6654    0.5559   -0.2303 C   0  0  0

+   -2.6636   -0.8173    0.0291 C   0  0  0

+   -1.5136   -2.8403    0.4168 O   0  0  0

+    2.0587   -0.8663    0.1323 C   0  0  0

+    3.5574    0.8496   -0.1464 C   0  0  0

+    1.4693    3.2157    0.6856 C   0  0  0

+   -3.8477    1.2104   -0.3778 O   0  0  0

+   -1.0018   -3.4783   -0.7550 C   0  0  0

+    3.3305   -1.3078    0.2366 O   0  0  0

+    4.2067   -0.2997    0.0741 C   0  0  0

+   -4.1923    1.7353    0.9059 C   0  0  0

+   -1.5082    2.2632    0.0000 H   0  0  0

+   -3.5427   -1.3217    0.0000 H   0  0  0

+    3.9667    1.7768    0.0000 H   0  0  0

+    2.2767    2.6031    0.0000 H   0  0  0

+    2.0819    4.0231    0.0000 H   0  0  0

+    0.6619    3.8283    0.0000 H   0  0  0

+   -1.7924   -4.1125    0.0000 H   0  0  0

+   -0.3676   -4.2689    0.0000 H   0  0  0

+   -0.2112   -2.8441    0.0000 H   0  0  0

+    5.2151   -0.4015    0.0000 H   0  0  0

+   -3.3450    2.2915    0.0000 H   0  0  0

+   -4.7485    2.5826    0.0000 H   0  0  0

+   -5.0396    1.1791    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 11 16  1  0

+ 12 17  1  0

+ 13 18  2  0

+ 15 19  1  0

+  7 12  2  0

+  9 10  1  0

+ 17 18  1  0

+  4 20  1  0

+ 10 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 18 29  1  0

+ 19 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+36239-01-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.8210   -0.4914    0.3074 N   0  0  0

+   -0.1838    0.2037    1.1157 C   0  0  0

+    1.9763    0.1842   -0.1070 N   0  3  0

+    0.6206   -1.8946   -0.0627 C   0  0  0

+   -1.1581    0.8319    0.2415 O   0  0  0

+    2.1453    1.3494    0.2049 O   0  0  0

+    2.8117   -0.3937   -0.7791 O   0  5  0

+   -2.2551    0.1567   -0.1359 C   0  0  0

+   -3.2663    0.8087   -1.0432 C   0  0  0

+   -2.4317   -0.9740    0.2518 O   0  0  0

+    0.6276    0.5985    0.0000 H   0  0  0

+   -0.1298    1.1045    0.0000 H   0  0  0

+   -0.2727   -1.7670    0.0000 H   0  0  0

+    0.4930   -2.7879    0.0000 H   0  0  0

+    1.5139   -2.0222    0.0000 H   0  0  0

+   -2.7773    1.5671    0.0000 H   0  0  0

+   -4.0247    1.2977    0.0000 H   0  0  0

+   -3.7553    0.0503    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  5  8  1  0

+  8  9  1  0

+  8 10  2  0

+  2 11  1  0

+  2 12  1  0

+  4 13  1  0

+  4 14  1  0

+  4 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+594-72-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.1533   -0.0862    0.3677 C   0  0  0

+   -1.1890    0.3196   -0.0565 N   0  3  0

+    0.1716   -0.2804    1.8852 C   0  0  0

+    0.5969   -1.6349   -0.4418 Cl  0  0  0

+    1.3399    1.1921   -0.0890 Cl  0  0  0

+   -1.3523    1.3847   -0.6242 O   0  0  0

+   -2.1417   -0.4083    0.1586 O   0  5  0

+   -0.7996   -0.3719    0.0000 H   0  0  0

+    0.2631   -1.2516    0.0000 H   0  0  0

+    1.1428   -0.1889    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+137-26-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+   -2.1505   -0.1731   -0.0015 C   0  0  0

+   -3.3774    0.3848   -0.0003 N   0  0  0

+   -0.9375    0.4243    1.0486 S   0  0  0

+   -1.8071   -1.4836   -1.0482 S   0  0  0

+   -3.6730    1.5023    0.8997 C   0  0  0

+   -4.4154   -0.1264   -0.8989 C   0  0  0

+    0.9377   -0.4284    1.0467 S   0  0  0

+    2.1511    0.1744    0.0001 C   0  0  0

+    3.3780   -0.3835   -0.0011 N   0  0  0

+    1.8060    1.4857   -1.0450 S   0  0  0

+    3.6733   -1.5056    0.8932 C   0  0  0

+    4.4163    0.1323   -0.8967 C   0  0  0

+   -2.6958    1.7608    0.0000 H   0  0  0

+   -3.9315    2.4795    0.0000 H   0  0  0

+   -4.6502    1.2438    0.0000 H   0  0  0

+   -4.8620    0.7804    0.0000 H   0  0  0

+   -5.3222   -0.5730    0.0000 H   0  0  0

+   -3.9688   -1.0332    0.0000 H   0  0  0

+    2.6957   -1.7629    0.0000 H   0  0  0

+    3.9306   -2.4832    0.0000 H   0  0  0

+    4.6509   -1.2483    0.0000 H   0  0  0

+    4.8660   -0.7730    0.0000 H   0  0  0

+    5.3216    0.5820    0.0000 H   0  0  0

+    3.9666    1.0376    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  7  8  1  0

+  8  9  1  0

+  8 10  2  0

+  9 11  1  0

+  9 12  1  0

+  5 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  6 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+939-99-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.0659   -0.0001    0.1284 C   0  0  0

+   -0.3868   -1.1971    0.2557 C   0  0  0

+   -0.3864    1.1972    0.2560 C   0  0  0

+   -2.5459    0.0000   -0.1556 C   0  0  0

+    0.9721   -1.1972    0.5106 C   0  0  0

+    0.9720    1.1972    0.5108 C   0  0  0

+   -3.0044    1.3190   -0.2402 F   0  0  0

+   -2.7883   -0.6566   -1.3669 F   0  0  0

+   -3.2189   -0.6623    0.8767 F   0  0  0

+    1.6514   -0.0002    0.6381 C   0  0  0

+    3.1326   -0.0003    0.9154 C   0  0  0

+    4.0362    0.0001   -0.6449 Cl  0  0  0

+   -0.9063   -2.0890    0.0000 H   0  0  0

+   -0.9058    2.0892    0.0000 H   0  0  0

+    1.4915   -2.0892    0.0000 H   0  0  0

+    1.4914    2.0892    0.0000 H   0  0  0

+    2.6166   -0.8943    0.0000 H   0  0  0

+    3.6489   -0.8941    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  1  0

+  4  9  1  0

+  5 10  2  0

+ 10 11  1  0

+ 11 12  1  0

+  6 10  1  0

+  2 13  1  0

+  3 14  1  0

+  5 15  1  0

+  6 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1732-23-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+    0.3254    0.0148   -0.0018 C   0  0  0

+   -0.9795    0.0151   -0.0014 C   0  0  0

+    1.0684    1.2890   -0.0005 C   0  0  0

+    1.0749   -1.2544    0.0026 C   0  0  0

+   -1.7220    1.2897    0.0003 C   0  0  0

+   -1.7297   -1.2537   -0.0022 C   0  0  0

+    2.5403    1.2212   -0.0004 C   0  0  0

+    0.4127    2.4251    0.0009 C   0  0  0

+    2.3869   -1.2197    0.0026 C   0  0  0

+    0.3321   -2.5258    0.0063 C   0  0  0

+   -1.0657    2.4254    0.0014 C   0  0  0

+   -3.1938    1.2226    0.0014 C   0  0  0

+   -0.9875   -2.5255   -0.0046 C   0  0  0

+   -3.0416   -1.2184   -0.0012 C   0  0  0

+    3.1318    0.0458   -0.0015 C   0  0  0

+   -3.7860    0.0474    0.0006 C   0  0  0

+    4.4861    0.0012   -0.0018 N   0  0  0

+    3.1395    2.1453    0.0000 H   0  0  0

+    0.9635    3.3788    0.0000 H   0  0  0

+    2.9461   -2.1685    0.0000 H   0  0  0

+    0.8802   -3.4811    0.0000 H   0  0  0

+   -1.6161    3.3794    0.0000 H   0  0  0

+   -3.7926    2.1470    0.0000 H   0  0  0

+   -1.5361   -3.4805    0.0000 H   0  0  0

+   -3.6013   -2.1669    0.0000 H   0  0  0

+   -4.8868    0.0117    0.0000 H   0  0  0

+    5.0051   -0.9702    0.0000 H   0  0  0

+    5.0679    0.9364    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+ 12 16  2  0

+ 15 17  1  0

+  8 11  1  0

+  9 15  1  0

+ 10 13  2  0

+ 14 16  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1135-14-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    0.8913    0.8357    0.0078 C   0  0  0

+   -0.6238    1.7349    0.0378 S   0  0  0

+    1.4407    0.4409   -1.2052 C   0  0  0

+    1.5394    0.5266    1.1973 C   0  0  0

+   -1.7727    0.3991    0.0239 C   0  0  0

+    2.6283   -0.2633   -1.2285 C   0  0  0

+    2.7265   -0.1774    1.1736 C   0  0  0

+   -3.1290    0.6487   -0.1470 C   0  0  0

+   -1.3240   -0.9074    0.1782 C   0  0  0

+    3.2731   -0.5768   -0.0393 C   0  0  0

+   -4.0265   -0.4008   -0.1573 C   0  0  0

+   -2.2271   -1.9516    0.1668 C   0  0  0

+    4.4767   -1.2910   -0.0631 N   0  0  0

+   -3.5771   -1.6988    0.0022 C   0  0  0

+    0.8742   -0.4254    0.0000 H   0  0  0

+    2.0267    1.4398    0.0000 H   0  0  0

+    2.1376   -1.1747    0.0000 H   0  0  0

+    3.2965    0.6866    0.0000 H   0  0  0

+   -3.4748    1.6243    0.0000 H   0  0  0

+   -0.3077   -1.1040    0.0000 H   0  0  0

+   -5.0436   -0.2083    0.0000 H   0  0  0

+   -1.8855   -2.9287    0.0000 H   0  0  0

+    4.4643   -2.3260    0.0000 H   0  0  0

+    5.3793   -0.7842    0.0000 H   0  0  0

+   -4.2528   -2.4829    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  2  0

+  5  9  1  0

+  6 10  2  0

+  8 11  1  0

+  9 12  2  0

+ 10 13  1  0

+ 11 14  2  0

+  7 10  1  0

+ 12 14  1  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+501-52-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.9689   -0.0029    0.3467 C   0  0  0

+   -0.4851   -0.0064    0.7426 C   0  0  0

+    1.6357    1.1956    0.1756 C   0  0  0

+    1.6375   -1.1986    0.1602 C   0  0  0

+   -1.3562    0.0045   -0.5151 C   0  0  0

+    2.9696    1.1988   -0.1877 C   0  0  0

+    2.9710   -1.1954   -0.2029 C   0  0  0

+   -2.8102    0.0010   -0.1192 C   0  0  0

+    3.6365    0.0035   -0.3797 C   0  0  0

+   -3.7632    0.0092   -1.0645 O   0  0  0

+   -3.1182   -0.0092    1.0491 O   0  0  0

+   -1.0051   -0.8915    0.0000 H   0  0  0

+    0.0259   -0.8967    0.0000 H   0  0  0

+    1.1143    2.0799    0.0000 H   0  0  0

+    1.1192   -2.0847    0.0000 H   0  0  0

+   -0.8362    0.8896    0.0000 H   0  0  0

+   -1.8672    0.8948    0.0000 H   0  0  0

+    3.4883    2.0847    0.0000 H   0  0  0

+    3.4928   -2.0795    0.0000 H   0  0  0

+    4.6631    0.0046    0.0000 H   0  0  0

+   -4.7897    0.0180    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  6  9  2  0

+  8 10  1  0

+  8 11  2  0

+  7  9  1  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  9 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+64625-66-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+   -1.1723   -0.1314    0.2890 C   0  0  0

+   -1.7645   -1.4873    0.5392 C   0  0  1

+    0.2318   -0.0011    0.1753 C   0  0  0

+   -1.9544    0.9714    0.1753 C   0  0  0

+   -3.2205   -1.6608    0.1517 C   0  0  2

+   -2.1549   -2.1565   -0.6615 O   0  0  0

+    0.8050    1.3264   -0.0617 C   0  0  0

+    1.0635   -1.1144    0.2874 C   0  0  0

+   -3.4525    0.8338    0.2885 C   0  0  1

+   -1.4043    2.2374   -0.0485 C   0  0  0

+   -3.9005   -0.4350   -0.4350 C   0  0  1

+    2.1849    1.4856   -0.1773 C   0  0  0

+   -0.0677    2.4306   -0.1678 C   0  0  0

+    2.4433   -0.9558    0.1734 C   0  0  0

+   -3.8209    0.7555    1.6669 O   0  0  0

+   -3.5820   -0.3328   -1.8243 O   0  0  0

+    3.0165    0.3731   -0.0645 C   0  0  0

+    2.7734    2.8512   -0.4219 C   0  0  0

+    3.3152   -2.0607    0.2826 C   0  0  0

+    4.4183    0.4972   -0.1750 C   0  0  0

+    4.6543   -1.8711    0.1670 C   0  0  0

+    5.1996   -0.6068   -0.0594 C   0  0  0

+   -0.8357   -1.9590    0.0000 H   0  0  0

+   -3.9305   -2.4231    0.0000 H   0  0  0

+    0.6508   -2.0709    0.0000 H   0  0  0

+   -3.6087    1.8638    0.0000 H   0  0  0

+   -2.0366    3.0653    0.0000 H   0  0  0

+   -4.9386   -0.5219    0.0000 H   0  0  0

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+   -4.8399    0.5389    0.0000 H   0  0  0

+   -2.5901   -0.0145    0.0000 H   0  0  0

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+    3.1857    3.8079    0.0000 H   0  0  0

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+    2.9278   -3.0277    0.0000 H   0  0  0

+    4.8557    1.4427    0.0000 H   0  0  0

+    5.2865   -2.6991    0.0000 H   0  0  0

+    6.2357   -0.4983    0.0000 H   0  0  0

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+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92569-05-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    0.2839   -0.9914   -0.0105 N   0  0  0

+    1.5329   -0.3853    0.0575 C   0  0  0

+   -0.8885   -0.3787    0.1998 C   0  0  0

+    0.0394   -2.4056   -0.3309 C   0  0  0

+    3.1012   -1.0865   -0.1963 S   0  0  0

+    1.8307    0.8711    0.3256 N   0  0  0

+   -1.9519   -1.1837    0.0749 N   0  0  0

+   -0.9793    0.8006    0.4790 O   0  0  0

+   -1.4947   -2.5383   -0.2693 C   0  0  0

+    4.0653    0.3905    0.0895 C   0  0  0

+    3.0823    1.2864    0.3497 C   0  0  0

+   -3.2369   -0.8106    0.2362 C   0  0  0

+    5.5327    0.5833    0.0490 N   0  3  0

+   -3.5828    0.6461    0.4074 C   0  0  0

+   -4.1146   -1.6469    0.2435 O   0  0  0

+    6.0092    1.6811    0.2754 O   0  0  0

+    6.2634   -0.3559   -0.2107 O   0  5  0

+   -2.7639    1.6130   -0.8753 Cl  0  0  0

+   -5.3681    0.8597    0.2733 Cl  0  0  0

+    0.0399   -3.4075    0.0000 H   0  0  0

+    1.0377   -2.4910    0.0000 H   0  0  0

+   -2.4665   -2.7821    0.0000 H   0  0  0

+   -1.3291   -3.5264    0.0000 H   0  0  0

+    3.2905    2.2665    0.0000 H   0  0  0

+   -2.6084    0.4130    0.0000 H   0  0  0

+  1  2  1  0

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+  4 20  1  0

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+  9 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+115-53-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 50                          1 V2000

+    0.7879    0.1612   -1.1178 C   0  0  1

+   -0.3309    0.5111   -0.1696 C   0  0  0

+    2.0792   -0.0663   -0.3315 C   0  0  1

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+   -1.1523    1.4085    1.8883 C   0  0  0

+   -2.7000    0.5611    0.2711 C   0  0  0

+   -1.8728   -0.3327   -1.7738 O   0  0  0

+    2.5079    2.3598   -0.3693 N   0  0  0

+    1.1159   -2.2708    0.2712 C   0  0  0

+   -0.6639   -3.0239   -1.0454 O   0  0  0

+   -2.4508    1.1500    1.5000 C   0  0  0

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+   -5.2317   -0.0525    0.0000 H   0  0  0

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+ 24 46  1  0

+ 24 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+131-91-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.5381    0.2979    0.1078 C   0  0  0

+   -1.1708   -0.9529   -0.0736 C   0  0  0

+    0.9313    0.3454    0.1915 C   0  0  0

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+   -2.5708   -1.0088   -0.1546 C   0  0  0

+    1.6500   -0.8728    0.0857 C   0  0  0

+    1.5650    1.4954    0.3606 N   0  0  0

+   -2.6808    1.3673    0.1319 C   0  0  0

+    0.9677   -2.0727   -0.0915 C   0  0  0

+   -3.3022    0.1389   -0.0578 C   0  0  0

+    2.9996   -0.8683    0.1575 O   0  0  0

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+   -0.8599   -3.0438    0.0000 H   0  0  0

+   -3.0498   -1.9250    0.0000 H   0  0  0

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+  9 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+64099-28-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.1033    0.2823   -0.0030 C   0  0  0

+   -0.3555   -1.1083   -0.0015 C   0  0  0

+    1.3160    0.5982   -0.0009 C   0  0  0

+   -1.2285    1.1371   -0.0008 C   0  0  0

+    1.2750   -1.8037    0.0024 S   0  0  0

+   -1.6353   -1.6216   -0.0027 C   0  0  0

+    2.1923   -0.3628    0.0020 N   0  0  0

+    1.7257    1.8938   -0.0025 O   0  0  0

+   -2.4987    0.6083    0.0026 C   0  0  0

+   -2.7080   -0.7712   -0.0055 C   0  0  0

+    3.1546    1.8752    0.0003 C   0  0  0

+   -3.6016    1.4704    0.0052 N   0  0  0

+   -1.0949    2.1785    0.0000 H   0  0  0

+   -1.7864   -2.6606    0.0000 H   0  0  0

+   -3.6850   -1.1557    0.0000 H   0  0  0

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+    3.1683    2.9250    0.0000 H   0  0  0

+   -3.4552    2.5100    0.0000 H   0  0  0

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+  1  2  2  0

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+ 12 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3811-71-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 70 74                          1 V2000

+   -1.9446   -2.0720   -0.0223 N   0  0  0

+   -2.4079   -3.2649   -0.1847 N   0  0  0

+   -0.5976   -1.8699    0.0733 C   0  0  0

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+   -0.0944   -0.5765    0.2494 C   0  0  0

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+ 41 68  1  0

+ 45 69  1  0

+ 46 70  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+128714-75-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    0.0681   -0.2051   -0.0047 C   0  0  0

+   -1.2554   -0.6815   -0.0126 C   0  0  0

+    0.3083    1.1897    0.0274 C   0  0  0

+    1.1436   -1.1228   -0.0346 C   0  0  0

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+   -3.6572   -0.2598    0.0031 C   0  0  0

+   -2.0704    1.6088    0.0438 C   0  0  0

+   -0.4293   -2.9680   -0.0676 C   0  0  0

+   -2.8889   -2.5420   -0.0521 C   0  0  0

+    2.7725    0.7526    0.0112 C   0  0  0

+    1.9689    3.0406    0.0670 C   0  0  0

+    3.6494   -1.5836   -0.0574 N   0  3  0

+   -3.9133   -1.6209   -0.0295 C   0  0  0

+   -4.7885    0.6953    0.0287 N   0  3  0

+    4.0986    1.2310    0.0197 C   0  0  0

+    3.2845    3.4896    0.0748 C   0  0  0

+    4.1096   -1.9484   -1.1245 O   0  0  0

+    4.1946   -2.0745    1.1537 O   0  5  0

+   -5.7156    0.5206    0.7990 O   0  0  0

+   -4.7924    1.8116   -0.8424 O   0  5  0

+    4.3368    2.5903    0.0513 C   0  0  0

+   -0.5826    3.1097    0.0000 H   0  0  0

+    1.6778   -3.1793    0.0000 H   0  0  0

+   -2.8680    2.2923    0.0000 H   0  0  0

+   -0.6113   -4.0025    0.0000 H   0  0  0

+   -3.1013   -3.5707    0.0000 H   0  0  0

+    1.1780    3.7319    0.0000 H   0  0  0

+   -4.9083   -1.9575    0.0000 H   0  0  0

+    4.9027    0.5551    0.0000 H   0  0  0

+    3.4820    4.5213    0.0000 H   0  0  0

+    5.3253    2.9456    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

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+  9 17  1  0

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+ 15 20  1  0

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+ 14 31  1  0

+ 16 32  1  0

+ 18 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 26 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6027-98-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 37                          1 V2000

+   -5.6482   -1.3090   -0.3385 C   0  0  0

+   -6.5463   -0.2466   -0.3772 C   0  0  0

+   -4.6272   -0.9633    0.5175 C   0  0  0

+   -5.6456   -2.6424   -1.0411 C   0  0  0

+   -6.0298    0.7610    0.4855 C   0  0  0

+   -7.7528   -0.0516   -1.0696 C   0  0  0

+   -4.8584    0.2943    1.0158 N   0  0  0

+   -3.5242   -1.9016    0.7674 C   0  0  0

+   -4.1939   -3.0764   -1.2516 C   0  0  0

+   -6.7069    1.9643    0.6632 C   0  0  0

+   -8.3986    1.1407   -0.8770 C   0  0  0

+   -3.3685   -2.8834   -0.0696 N   0  0  0

+   -2.6069   -1.7312    1.9508 C   0  0  0

+   -7.8964    2.1276   -0.0348 C   0  0  0

+   -8.5905    3.2867    0.1087 O   0  0  0

+   -9.7538    3.1761   -0.7139 C   0  0  0

+    6.7748   -0.7416    0.6151 O   0  0  0

+   15.3883    0.0267    0.1474 O   0  0  0

+   24.0017    0.7950   -0.3203 Cl  0  0  0

+   -6.5725   -2.5536    0.0000 H   0  0  0

+   -5.8242   -3.5563    0.0000 H   0  0  0

+   -8.2918   -0.8109    0.0000 H   0  0  0

+   -4.1383    0.8847    0.0000 H   0  0  0

+   -4.7505   -3.8229    0.0000 H   0  0  0

+   -3.6837   -3.8553    0.0000 H   0  0  0

+   -6.1832    2.7342    0.0000 H   0  0  0

+   -9.3297    1.1287    0.0000 H   0  0  0

+   -2.4368   -2.6467    0.0000 H   0  0  0

+   -1.6914   -1.5611    0.0000 H   0  0  0

+   -2.7770   -0.8157    0.0000 H   0  0  0

+   -9.8419    4.1031    0.0000 H   0  0  0

+  -10.6808    3.0880    0.0000 H   0  0  0

+   -9.6657    2.2491    0.0000 H   0  0  0

+    5.8436   -0.7416    0.0000 H   0  0  0

+    7.7060   -0.7416    0.0000 H   0  0  0

+   14.4571    0.0267    0.0000 H   0  0  0

+   16.3195    0.0267    0.0000 H   0  0  0

+   24.9329    0.7950    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  2  5  2  0

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+  5  7  1  0

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+  4 20  1  0

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+ 16 31  1  0

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+ 16 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 19 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+85-91-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+    0.0435   -0.4203   -0.0195 C   0  0  0

+   -1.0748    0.4282    0.0081 C   0  0  0

+    1.4033    0.1456   -0.0297 C   0  0  0

+   -0.1419   -1.8059   -0.0314 C   0  0  0

+   -2.3523   -0.1186    0.0174 C   0  0  0

+   -0.9051    1.8060    0.0265 N   0  0  0

+    2.4727   -0.6682    0.0724 O   0  0  0

+    1.5610    1.3464   -0.1301 O   0  0  0

+   -1.4160   -2.3287   -0.0161 C   0  0  0

+   -2.5181   -1.4879   -0.0004 C   0  0  0

+   -2.0748    2.6877    0.0552 C   0  0  0

+    3.8132   -0.1103    0.0624 C   0  0  0

+    0.6828   -2.4423    0.0000 H   0  0  0

+   -3.1857    0.5064    0.0000 H   0  0  0

+    0.0539    2.2128    0.0000 H   0  0  0

+   -1.5522   -3.3614    0.0000 H   0  0  0

+   -3.4778   -1.8929    0.0000 H   0  0  0

+   -1.4478    3.5195    0.0000 H   0  0  0

+   -2.9066    3.3147    0.0000 H   0  0  0

+   -2.7018    1.8559    0.0000 H   0  0  0

+    4.2135   -1.0720    0.0000 H   0  0  0

+    4.7749    0.2900    0.0000 H   0  0  0

+    3.4129    0.8514    0.0000 H   0  0  0

+  1  2  2  0

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+ 11 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+107210-40-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 60 62                          1 V2000

+   -0.2016    0.4366    0.4509 C   0  0  0

+   -1.5695    0.0672    0.0653 C   0  0  0

+    0.7732   -0.6413    0.6663 C   0  0  0

+    0.1344    1.7704    0.5946 C   0  0  0

+   -2.5377    1.1556   -0.1479 C   0  0  0

+   -1.9124   -1.1921   -0.0833 N   0  0  0

+    0.2768   -2.0160    0.4716 C   0  0  0

+    2.0491   -0.3879    1.0216 N   0  0  0

+   -0.8237    2.7746    0.3738 C   0  0  0

+    1.5143    2.1434    0.9835 N   0  3  0

+   -3.8208    0.8841   -0.5067 N   0  0  0

+   -2.1033    2.4894    0.0282 C   0  0  0

+   -1.0756   -2.2162    0.0968 C   0  0  0

+    1.1223   -3.1043    0.6511 C   0  0  0

+    2.8289   -0.3253   -0.2218 C   0  0  0

+    2.2229    2.7539    0.2034 O   0  0  0

+    2.0094    1.7901    2.2622 O   0  5  0

+   -4.6801    1.4363    0.5491 C   0  0  0

+   -4.0928    1.6623   -1.7225 C   0  0  0

+   -1.5396   -3.5341   -0.0871 C   0  0  0

+    0.6379   -4.3955    0.4628 C   0  0  0

+    4.3157   -0.1952    0.1148 C   0  0  0

+   -5.2671    0.2928    1.3790 C   0  0  0

+   -3.7012    0.8405   -2.9523 C   0  0  0

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+    5.1280   -0.1300   -1.1801 C   0  0  0

+   -4.2209   -0.3526    2.1077 O   0  0  0

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+    7.2746    0.0521   -2.1366 C   0  0  0

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+   -5.7697   -0.5718    0.0000 H   0  0  0

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+   -1.0397   -5.5348    0.0000 H   0  0  0

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+    5.6997   -0.9505    0.0000 H   0  0  0

+   -3.3698   -0.8776    0.0000 H   0  0  0

+   -5.1717   -1.0874    0.0000 H   0  0  0

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+    7.1954    1.0490    0.0000 H   0  0  0

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+  1  2  1  0

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+ 30 55  1  0

+ 30 56  1  0

+ 30 57  1  0

+ 31 58  1  0

+ 31 59  1  0

+ 31 60  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+94-82-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.6562   -0.2081   -0.0034 C   0  0  0

+   -1.7610   -1.0484   -0.0013 C   0  0  0

+   -0.8337    1.1675   -0.0035 C   0  0  0

+    0.5980   -0.7326    0.0003 O   0  0  0

+   -3.0355   -0.5126    0.0007 C   0  0  0

+   -1.5426   -2.7706   -0.0006 Cl  0  0  0

+   -2.1090    1.6988   -0.0015 C   0  0  0

+    1.5068    0.3702   -0.0031 C   0  0  0

+   -3.2095    0.8599    0.0006 C   0  0  0

+    2.9443   -0.1537    0.0008 C   0  0  0

+   -4.8107    1.5306    0.0026 Cl  0  0  0

+    3.9174    1.0269   -0.0029 C   0  0  0

+    5.3333    0.5109    0.0009 C   0  0  0

+    6.3619    1.3733   -0.0014 O   0  0  0

+    5.5426   -0.6791    0.0061 O   0  0  0

+   -0.0070    1.7989    0.0000 H   0  0  0

+   -3.8640   -1.1417    0.0000 H   0  0  0

+   -2.2421    2.7305    0.0000 H   0  0  0

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+    2.4799   -1.0845    0.0000 H   0  0  0

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+    4.3818    1.9577    0.0000 H   0  0  0

+    3.0450    1.5935    0.0000 H   0  0  0

+    7.1590    2.0416    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  2  5  1  0

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+  8 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146795-29-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.9532   -0.3401    0.0603 C   0  0  0

+   -2.0329    0.6144    0.0313 C   0  0  0

+    0.4526    0.0913    0.1182 C   0  0  0

+   -1.2964   -1.6762    0.0371 C   0  0  0

+   -3.2858    0.1214   -0.0216 C   0  0  0

+    1.4388   -0.8270    0.1440 N   0  0  0

+    0.7245    1.2767    0.1427 O   0  0  0

+   -3.0266   -1.6407   -0.0220 S   0  0  0

+   -4.5661    0.8636   -0.0600 N   0  3  0

+    2.7749   -0.4207    0.0659 C   0  0  0

+   -5.6208    0.2562   -0.1070 O   0  0  0

+   -4.5648    2.0815   -0.0445 O   0  5  0

+    3.7851   -1.3678   -0.0431 C   0  0  0

+    3.0939    0.9306    0.0915 C   0  0  0

+    5.1032   -0.9634   -0.1200 C   0  0  0

+    4.4144    1.3285    0.0142 C   0  0  0

+    5.4180    0.3830   -0.0885 C   0  0  0

+    6.8576    0.8207   -0.1726 C   0  0  0

+   -1.8528    1.6357    0.0000 H   0  0  0

+   -0.6693   -2.5021    0.0000 H   0  0  0

+    1.2051   -1.8374    0.0000 H   0  0  0

+    3.5510   -2.3781    0.0000 H   0  0  0

+    2.3386    1.6412    0.0000 H   0  0  0

+    5.8610   -1.6713    0.0000 H   0  0  0

+    4.6523    2.3379    0.0000 H   0  0  0

+    7.1593   -0.1715    0.0000 H   0  0  0

+    7.8498    1.1224    0.0000 H   0  0  0

+    6.5559    1.8129    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  9 11  2  0

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+  5  8  1  0

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+  2 19  1  0

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+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 18 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+53-19-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.8365   -0.5606   -0.3932 C   0  0  0

+   -1.7548    0.4013    0.3157 C   0  0  0

+    0.5832   -0.0647   -0.2948 C   0  0  0

+   -0.9412   -1.9404    0.2594 C   0  0  0

+   -2.5246    1.2886   -0.4148 C   0  0  0

+   -1.8323    0.3932    1.6958 C   0  0  0

+    1.4929   -0.3724   -1.2889 C   0  0  0

+    0.9737    0.7025    0.7871 C   0  0  0

+   -0.5792   -3.2134   -0.9652 Cl  0  0  0

+    0.2429   -2.0558    1.6142 Cl  0  0  0

+   -3.3675    2.1716    0.2368 C   0  0  0

+   -2.4328    1.2949   -2.1484 Cl  0  0  0

+   -2.6744    1.2754    2.3462 C   0  0  0

+    2.7952    0.0825   -1.1994 C   0  0  0

+    2.2753    1.1579    0.8777 C   0  0  0

+   -3.4398    2.1664    1.6169 C   0  0  0

+    3.1878    0.8458   -0.1146 C   0  0  0

+    4.8231    1.4174   -0.0015 Cl  0  0  0

+   -1.6767   -0.8609    0.0000 H   0  0  0

+   -1.8290   -2.0301    0.0000 H   0  0  0

+   -2.1402   -0.4443    0.0000 H   0  0  0

+    1.4973   -1.2647    0.0000 H   0  0  0

+    0.3865    1.3743    0.0000 H   0  0  0

+   -3.0462    3.0040    0.0000 H   0  0  0

+   -3.3358    0.6764    0.0000 H   0  0  0

+    3.3808   -0.5907    0.0000 H   0  0  0

+    2.2722    2.0502    0.0000 H   0  0  0

+   -4.2635    2.5095    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

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+  8 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3787-28-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.6357    0.1795   -0.0021 C   0  0  0

+   -0.7014    0.0554   -0.0008 C   0  0  0

+    1.2265    1.4639   -0.0013 C   0  0  0

+    1.6389   -1.2373    0.0025 Cl  0  0  0

+   -1.7045    1.4722    0.0019 Cl  0  0  0

+   -1.4268   -1.5218   -0.0018 Cl  0  0  0

+    2.4353    1.5761   -0.0024 O   0  0  0

+    0.5440    2.4279    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+524-15-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.2683    0.9717    0.1442 C   0  0  0

+   -0.8684   -0.3057    0.0232 C   0  0  0

+    1.1385    1.0670    0.1949 C   0  0  0

+   -1.0768    2.1184    0.2175 C   0  0  0

+   -0.1152   -1.4072   -0.0419 N   0  0  0

+   -2.2767   -0.3946   -0.0269 C   0  0  0

+    1.8689   -0.1149    0.1222 C   0  0  0

+    1.7566    2.2679    0.3098 O   0  0  0

+   -2.4316    1.9933    0.1717 C   0  0  0

+    1.2026   -1.3543    0.0027 C   0  0  0

+   -3.0296    0.7417    0.0414 C   0  0  0

+   -2.8799   -1.6066   -0.1433 O   0  0  0

+    3.3019   -0.4361    0.1398 C   0  0  0

+    2.1005    2.6837   -1.0134 C   0  0  0

+    2.1562   -2.3087   -0.0441 O   0  0  0

+   -4.2884   -1.3664   -0.1669 C   0  0  0

+    3.3857   -1.7677    0.0351 C   0  0  0

+   -0.6485    3.0467    0.0000 H   0  0  0

+   -3.0161    2.8321    0.0000 H   0  0  0

+   -4.0494    0.6705    0.0000 H   0  0  0

+    4.0795    0.2276    0.0000 H   0  0  0

+    2.8883    2.0321    0.0000 H   0  0  0

+    2.7521    3.4715    0.0000 H   0  0  0

+    1.3127    3.3353    0.0000 H   0  0  0

+   -4.1165   -0.3586    0.0000 H   0  0  0

+   -5.2962   -1.1945    0.0000 H   0  0  0

+   -4.4603   -2.3742    0.0000 H   0  0  0

+    4.2590   -2.2992    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  7 10  1  0

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+ 14 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+65176-75-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 48                          1 V2000

+   -0.7589    0.0475   -0.1159 C   0  0  0

+   -2.0383   -0.4239    0.1614 C   0  0  0

+   -0.5621    1.4373   -0.1515 C   0  0  0

+    0.2117   -0.8399   -0.3615 O   0  0  0

+   -3.1024    0.4416    0.3578 C   0  0  0

+   -2.5644   -1.8354    0.3233 C   0  0  0

+   -1.6323    2.3192    0.0305 C   0  0  0

+    0.8104    1.9399   -0.3625 C   0  0  0

+    1.4690   -0.4314   -0.1521 C   0  0  0

+   -4.2553   -0.2410    0.5952 O   0  0  0

+   -2.8944    1.8219    0.2881 C   0  0  0

+   -3.9488   -1.5841    0.9995 C   0  0  0

+   -2.9833   -2.3572   -1.0384 C   0  0  0

+   -1.4311    3.6588   -0.0463 O   0  0  0

+    1.8593    0.9167   -0.1721 C   0  0  0

+    1.0557    3.0938   -0.6665 O   0  0  0

+    2.4500   -1.3953    0.0967 C   0  0  0

+   -4.7958   -2.4827    0.2579 O   0  0  0

+   -4.2542   -2.6861   -0.9636 C   0  0  0

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+    3.5597    2.5935   -0.0789 O   0  0  0

+    4.7084   -1.9758    0.5297 O   0  0  0

+    2.2242   -3.2286   -1.1718 C   0  0  0

+    5.9582   -1.2988    0.6770 C   0  0  0

+   -1.6726   -2.3420    0.0000 H   0  0  0

+   -3.6967    2.4608    0.0000 H   0  0  0

+   -4.9385   -1.3147    0.0000 H   0  0  0

+   -2.4265   -3.2186    0.0000 H   0  0  0

+   -4.3085   -3.7103    0.0000 H   0  0  0

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+   -3.1495    3.3596    0.0000 H   0  0  0

+    5.1467    0.5654    0.0000 H   0  0  0

+    3.8329    3.5821    0.0000 H   0  0  0

+    1.2250   -3.4599    0.0000 H   0  0  0

+    2.4555   -4.2278    0.0000 H   0  0  0

+    3.2234   -2.9973    0.0000 H   0  0  0

+    6.4467   -2.2007    0.0000 H   0  0  0

+    6.8601   -0.8103    0.0000 H   0  0  0

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+  1  2  1  0

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+ 27 39  1  0

+ 27 40  1  0

+ 27 41  1  0

+ 28 42  1  0

+ 28 43  1  0

+ 28 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104-76-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+    0.8752   -0.1936    0.0379 C   0  0  0

+   -0.4677   -0.8181   -0.3463 C   0  0  0

+    2.0141   -1.0612   -0.5016 C   0  0  0

+    0.9751    1.2102   -0.5625 C   0  0  0

+   -1.6066    0.0495    0.1932 C   0  0  0

+    2.8410   -1.6015    0.6668 C   0  0  0

+    1.8065    2.0247    0.2665 O   0  0  0

+   -2.9494   -0.5751   -0.1910 C   0  0  0

+   -4.0883    0.2925    0.3485 C   0  0  0

+    1.8537    0.2485    0.0000 H   0  0  0

+   -1.2473   -1.5565    0.0000 H   0  0  0

+    0.1358   -1.7063    0.0000 H   0  0  0

+    1.0338   -1.4993    0.0000 H   0  0  0

+    1.9291   -2.1316    0.0000 H   0  0  0

+    0.4668    2.1561    0.0000 H   0  0  0

+   -0.0749    0.9853    0.0000 H   0  0  0

+   -0.8270    0.7880    0.0000 H   0  0  0

+   -2.2101    0.9376    0.0000 H   0  0  0

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+    3.4284   -0.7026    0.0000 H   0  0  0

+    2.5735    2.7761    0.0000 H   0  0  0

+   -3.7290   -1.3136    0.0000 H   0  0  0

+   -2.3459   -1.4632    0.0000 H   0  0  0

+   -3.4376    1.1467    0.0000 H   0  0  0

+   -4.9425    0.9432    0.0000 H   0  0  0

+   -4.7390   -0.5617    0.0000 H   0  0  0

+  1  2  1  0

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+  7 22  1  0

+  8 23  1  0

+  8 24  1  0

+  9 25  1  0

+  9 26  1  0

+  9 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+20983-67-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.9089   -1.1947   -0.0245 C   0  0  0

+   -0.3283   -1.8433   -0.0415 N   0  0  0

+    1.4994   -0.8531    1.1860 C   0  0  0

+    1.5542   -0.8948   -1.2174 C   0  0  0

+   -1.5095   -1.0961   -0.0283 C   0  0  0

+    2.7224   -0.2124    1.1993 C   0  0  0

+    2.7775   -0.2538   -1.1969 C   0  0  0

+   -2.7348   -1.7340    0.1158 C   0  0  0

+   -1.4597    0.2867   -0.1536 C   0  0  0

+    3.3598    0.0893    0.0094 C   0  0  0

+   -3.9004   -0.9930    0.1290 C   0  0  0

+   -2.6281    1.0224   -0.1397 C   0  0  0

+    4.6707    0.7766    0.0275 N   0  3  0

+   -3.8481    0.3835   -0.0012 C   0  0  0

+    5.2331    1.0430   -1.0195 O   0  0  0

+    5.1868    1.0758    1.0894 O   0  5  0

+   -5.3151    1.3116    0.0153 Cl  0  0  0

+   -0.3703   -2.8780    0.0000 H   0  0  0

+    0.9998    0.0539    0.0000 H   0  0  0

+    2.0129   -1.8232    0.0000 H   0  0  0

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+    3.2808   -1.1588    0.0000 H   0  0  0

+   -2.7795   -2.7686    0.0000 H   0  0  0

+   -0.5443    0.7708    0.0000 H   0  0  0

+   -4.8173   -1.4742    0.0000 H   0  0  0

+   -2.5869    2.0571    0.0000 H   0  0  0

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+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13552-44-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 32                          1 V2000

+   -5.7958   -1.4091    0.5014 C   0  0  0

+   -6.7719   -0.3388    0.9172 C   0  0  0

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+   -4.9689    2.9769    0.9568 C   0  0  0

+   -3.0987   -4.3658   -0.6474 N   0  0  0

+   -5.2952    3.4846   -0.2946 C   0  0  0

+   -4.8123    4.7338   -0.6908 N   0  0  0

+    9.2689   -0.0931   -0.6266 Cl  0  0  0

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+   -7.5578    0.1142    0.0000 H   0  0  0

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+   -3.3732   -5.2303    0.0000 H   0  0  0

+   -2.2127   -4.1713    0.0000 H   0  0  0

+   -3.9161    4.8736    0.0000 H   0  0  0

+   -5.3815    5.4401    0.0000 H   0  0  0

+   10.1760   -0.0931    0.0000 H   0  0  0

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+  1  2  1  0

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+ 13 28  1  0

+ 13 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+26289-39-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 51                          1 V2000

+    1.4559    0.3964    0.5213 S   0  0  0

+    0.8220   -1.2011   -0.0592 C   0  0  0

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+   -2.3138   -3.1194    0.2350 N   0  0  0

+   -0.6598   -3.1619   -1.2429 O   0  0  0

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+   -1.8557   -4.5580    0.0000 H   0  0  0

+   -5.3567    1.7007    0.0000 H   0  0  0

+   -4.4486    0.9549    0.0000 H   0  0  0

+   -5.6861    2.3063    0.0000 H   0  0  0

+   -5.1653   -6.7945    0.0000 H   0  0  0

+   -3.1689    4.0456    0.0000 H   0  0  0

+   -4.4872    5.1187    0.0000 H   0  0  0

+   -8.3709    2.4720    0.0000 H   0  0  0

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+ 26 47  1  0

+ 28 48  1  0

+ 30 49  1  0

+ 30 50  1  0

+ 32 51  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-70-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+    1.7528    0.2557   -0.0849 C   0  0  0

+    0.4450   -0.2589   -0.6895 C   0  0  0

+    2.8951   -0.6129   -0.5452 C   0  0  0

+    1.9926    1.6968   -0.5397 C   0  0  0

+    1.6673    0.2142    1.3409 O   0  0  0

+   -0.7147    0.6230   -0.2223 C   0  0  0

+    3.6235   -1.2566    0.3330 C   0  0  0

+   -2.0029    0.1160   -0.8178 C   0  0  0

+   -3.0158   -0.1723   -0.0387 C   0  0  0

+   -3.5433   -1.5827    0.0204 C   0  0  0

+   -3.6535    0.9065    0.7983 C   0  0  0

+   -0.3285   -0.9633    0.0000 H   0  0  0

+    0.9979   -1.1470    0.0000 H   0  0  0

+    3.5585    0.1960    0.0000 H   0  0  0

+    3.0246    1.5251    0.0000 H   0  0  0

+    2.1643    2.7288    0.0000 H   0  0  0

+    0.9606    1.8685    0.0000 H   0  0  0

+    0.7261   -0.2426    0.0000 H   0  0  0

+    0.0587    1.3274    0.0000 H   0  0  0

+   -1.2676    1.5111    0.0000 H   0  0  0

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+   -2.5634   -1.9492    0.0000 H   0  0  0

+   -2.7529    1.4389    0.0000 H   0  0  0

+   -4.1859    1.8071    0.0000 H   0  0  0

+   -4.5541    0.3741    0.0000 H   0  0  0

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+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+87619-82-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+    0.1735   -0.2878    0.0618 C   0  0  0

+   -0.9791    0.3574   -0.1804 C   0  0  0

+    1.7099    0.5558   -0.1182 S   0  0  0

+    0.1494   -1.9508    0.5590 Cl  0  0  0

+   -2.2480   -0.3814   -0.1800 C   0  0  0

+   -0.9688    2.0648   -0.4941 Cl  0  0  0

+    3.2634   -0.3137    0.2083 C   0  0  0

+   -3.3822    0.2405    0.1497 C   0  0  0

+   -2.2732   -2.0635   -0.6082 Cl  0  0  0

+    4.4387    0.6388   -0.0200 C   0  0  1

+   -4.9030   -0.5786   -0.0230 Cl  0  0  0

+   -3.3364    1.8684    0.7510 Cl  0  0  0

+    5.7322   -0.0851    0.2518 C   0  0  0

+    4.4242    1.1097   -1.4114 N   0  0  0

+    6.2582   -0.0788    1.4867 O   0  0  0

+    6.2958   -0.6713   -0.6419 O   0  0  0

+    2.5888   -1.2260    0.0000 H   0  0  0

+    4.0833   -1.0980    0.0000 H   0  0  0

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+  7 17  1  0

+  7 18  1  0

+ 10 19  1  0

+ 14 20  1  0

+ 14 21  1  0

+ 15 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+145439-03-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.4850   -0.4397   -0.2722 C   0  0  0

+   -1.4594    0.5314   -0.0665 C   0  0  0

+    0.7761   -0.2644   -0.8827 C   0  0  0

+   -1.0054   -1.6163    0.2520 N   0  0  0

+   -2.4920   -0.0628    0.5422 N   0  0  0

+   -1.3756    1.8675   -0.4252 N   0  0  0

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+    0.9169   -0.5025   -2.0682 O   0  0  0

+   -2.2263   -1.3282    0.7367 C   0  0  0

+   -0.3480   -2.9254    0.2723 C   0  0  0

+   -2.4910    2.7737   -0.1404 C   0  0  0

+    1.7040    0.3150    1.1230 N   0  0  0

+    3.0993    0.4667   -0.8084 C   0  0  0

+    2.6136    0.8060    1.7672 O   0  0  0

+   -0.4964    2.2527    0.0000 H   0  0  0

+   -2.9134   -1.9985    0.0000 H   0  0  0

+   -1.2058   -3.3562    0.0000 H   0  0  0

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+ 11 21  1  0

+ 11 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1576-67-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -3.6168   -2.4601    0.0012 C   0  0  0

+   -2.8292   -1.1753    0.0016 C   0  0  0

+   -1.4642   -1.2202    0.0004 C   0  0  0

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+    0.7328   -0.0309   -0.0003 C   0  0  0

+   -1.4115    1.2088    0.0014 C   0  0  0

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+    1.4642   -1.2202   -0.0003 C   0  0  0

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+ 15 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+110004-69-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 55                          1 V2000

+   -1.3755    0.7468    0.9034 C   0  0  0

+   -2.3469   -0.1383    0.4110 C   0  0  0

+   -1.4772    2.1082    0.5379 C   0  0  0

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+ 25 48  1  0

+ 27 49  1  0

+ 30 50  1  0

+ 30 51  1  0

+ 30 52  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5344-87-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+    1.2074   -0.4383   -0.8679 N   0  0  0

+    0.1588   -0.2009   -0.0550 C   0  0  0

+    2.5070   -0.1533   -0.4346 C   0  0  0

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+   -1.8578   -1.6336    0.1161 C   0  0  0

+   -2.3299    1.1813   -0.1380 Br  0  0  0

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+   -1.9688   -1.3859    1.6219 C   0  0  0

+   -3.2504   -1.8936   -0.4620 C   0  0  0

+   -0.9655   -2.8506   -0.1361 C   0  0  0

+    5.0768    0.4111    0.4217 C   0  0  0

+    1.2041   -1.4227    0.0000 H   0  0  0

+   -0.6694   -1.2017    0.0000 H   0  0  0

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+   -0.1716   -2.2685    0.0000 H   0  0  0

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+ 14 30  1  0

+ 15 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+138-42-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -2.5370    0.0089   -0.0700 S   0  0  0

+   -2.9155   -1.1804   -0.7493 O   0  0  0

+   -2.9151    1.3262   -0.4452 O   0  0  0

+   -3.0134   -0.1652    1.3650 O   0  0  0

+   -0.7752    0.0054   -0.0442 C   0  0  0

+   -0.0818    1.2010   -0.0441 C   0  0  0

+   -0.0866   -1.1931   -0.0183 C   0  0  0

+    1.3007    1.1983   -0.0239 C   0  0  0

+    1.2954   -1.1958    0.0020 C   0  0  0

+    1.9892    0.0001   -0.0038 C   0  0  0

+    3.4692   -0.0028    0.0179 N   0  3  0

+    4.0760   -1.0587    0.0356 O   0  0  0

+    4.0803    1.0508    0.0179 O   0  5  0

+   -3.9869   -0.5210    0.0000 H   0  0  0

+   -0.5983    2.0996    0.0000 H   0  0  0

+   -0.6067   -2.0897    0.0000 H   0  0  0

+    1.8207    2.0949    0.0000 H   0  0  0

+    1.8118   -2.0945    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  2  0

+  4  1  1  0

+  5  1  1  0

+  6  5  2  0

+  7  5  1  0

+  8  6  1  0

+  9  7  2  0

+ 10  8  2  0

+ 11 10  1  0

+ 12 11  2  0

+ 13 11  1  0

+  9 10  1  0

+  4 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+98-57-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    2.3616    0.0000   -0.0225 S   0  0  0

+    0.5996    0.0000   -0.0115 C   0  0  0

+    2.7858    0.0043    1.7412 C   0  0  0

+    2.6728   -1.2449   -0.6328 O   0  0  0

+    2.6728    1.2419   -0.6389 O   0  0  0

+   -0.0912    1.1972   -0.0102 C   0  0  0

+   -0.0915   -1.1975   -0.0101 C   0  0  0

+   -1.4735    1.1979   -0.0020 C   0  0  0

+   -1.4734   -1.1981   -0.0020 C   0  0  0

+   -2.1655    0.0001    0.0047 C   0  0  0

+   -3.9014    0.0001    0.0149 Cl  0  0  0

+    2.7963   -1.0324    0.0000 H   0  0  0

+    3.8225    0.0148    0.0000 H   0  0  0

+    2.7753    1.0410    0.0000 H   0  0  0

+    0.4275    2.0948    0.0000 H   0  0  0

+    0.4271   -2.0952    0.0000 H   0  0  0

+   -1.9915    2.0959    0.0000 H   0  0  0

+   -1.9915   -2.0961    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  2  0

+  2  7  1  0

+  6  8  1  0

+  7  9  2  0

+  8 10  2  0

+ 10 11  1  0

+  9 10  1  0

+  3 12  1  0

+  3 13  1  0

+  3 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+38914-97-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 52                          1 V2000

+   -5.4737    1.1350    0.2609 C   0  0  0

+   -6.1067    1.2909   -0.9883 C   0  0  0

+   -5.1110    2.3014    0.9627 C   0  0  0

+   -5.2229   -0.1163    0.7811 N   0  0  0

+   -6.3529    2.5968   -1.4876 C   0  0  0

+   -6.4964    0.1724   -1.7449 C   0  0  0

+   -5.3917    3.5726    0.3958 C   0  0  0

+   -4.4759    2.2232    2.2140 C   0  0  0

+   -3.8908   -0.5123    0.3048 C   0  0  0

+   -5.9919    3.6721   -0.7890 N   0  0  0

+   -6.9871    2.7384   -2.7389 C   0  0  0

+   -7.1056    0.3519   -2.9482 C   0  0  0

+   -5.0233    4.7318    1.1091 C   0  0  0

+   -4.1362    3.3658    2.8699 C   0  0  0

+   -3.5468   -1.9006    0.8483 C   0  0  0

+   -7.3501    1.6333   -3.4420 C   0  0  0

+   -4.4109    4.6167    2.3169 C   0  0  0

+   -2.1594   -2.3130    0.3522 C   0  0  0

+   -1.8291   -3.6459    0.8740 N   0  0  0

+   -0.4928   -3.9798    0.3633 C   0  0  0

+   -1.7022   -3.5092    2.3311 C   0  0  0

+   -0.5868   -5.2051   -0.5482 C   0  0  0

+   -2.3622   -4.7081    3.0151 C   0  0  0

+    1.0534   -5.6150   -1.1750 Cl  0  0  0

+   12.9537    0.3749    0.1766 Cl  0  0  0

+   21.3550    2.3614   -0.5114 Cl  0  0  0

+   -5.9016   -0.7358    0.0000 H   0  0  0

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+   -3.7711    5.2763    0.0000 H   0  0  0

+   -1.2425   -2.2527    0.0000 H   0  0  0

+   -2.0570   -1.3998    0.0000 H   0  0  0

+    0.4180   -4.1013    0.0000 H   0  0  0

+   -0.3204   -3.0772    0.0000 H   0  0  0

+   -0.7850   -3.5655    0.0000 H   0  0  0

+   -2.0436   -2.6561    0.0000 H   0  0  0

+   -1.4976   -5.0835    0.0000 H   0  0  0

+   -0.7592   -6.1077    0.0000 H   0  0  0

+   -3.1672   -4.2650    0.0000 H   0  0  0

+   -2.8053   -5.5131    0.0000 H   0  0  0

+   -1.5572   -5.1512    0.0000 H   0  0  0

+   13.8726    0.3749    0.0000 H   0  0  0

+   22.2739    2.3614    0.0000 H   0  0  0

+  1  2  1  0

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+  7 10  2  0

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+ 22 47  1  0

+ 23 48  1  0

+ 23 49  1  0

+ 23 50  1  0

+ 25 51  1  0

+ 26 52  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64000-73-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+   -0.1405    0.5328   -0.0188 C   0  0  0

+   -1.3744    1.1100   -0.3166 N   0  0  0

+    0.9107    1.3500    0.5839 C   0  0  0

+    0.0585   -0.7339   -0.2777 N   0  0  0

+   -2.4352    0.3001   -0.9208 C   0  0  0

+   -1.6101    2.5263   -0.0252 C   0  0  0

+    2.1800    0.8705    0.6356 C   0  0  0

+    1.3014   -1.3203    0.0227 N   0  0  0

+   -3.2855   -0.3321    0.1829 C   0  0  0

+    2.4140   -0.4709    0.0735 C   0  0  0

+   -4.3933   -1.1780   -0.4481 C   0  0  0

+   -2.4607   -1.1625    1.0028 O   0  0  0

+    3.5957   -0.8479   -0.3509 N   0  0  0

+    4.6811    0.0348   -0.2769 N   0  0  0

+    0.7586    2.3580    0.0000 H   0  0  0

+   -2.3132   -0.7120    0.0000 H   0  0  0

+   -1.4960   -0.0963    0.0000 H   0  0  0

+   -0.6045    2.6937    0.0000 H   0  0  0

+   -1.7775    3.5319    0.0000 H   0  0  0

+   -2.6157    2.3589    0.0000 H   0  0  0

+    2.9655    1.5203    0.0000 H   0  0  0

+    1.4089   -2.3341    0.0000 H   0  0  0

+   -3.8990    0.4821    0.0000 H   0  0  0

+   -5.0120   -0.3678    0.0000 H   0  0  0

+   -5.2035   -1.7967    0.0000 H   0  0  0

+   -3.7746   -1.9882    0.0000 H   0  0  0

+   -1.7423   -1.8858    0.0000 H   0  0  0

+    5.6336   -0.3285    0.0000 H   0  0  0

+    4.5195    1.0414    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  8 10  1  0

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+ 11 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2381-15-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.6070    0.0032   -0.0024 C   0  0  0

+   -2.0075   -0.4440   -0.0016 C   0  0  0

+   -0.3299    1.4407    0.0000 C   0  0  0

+    0.4320   -0.9123    0.0002 C   0  0  0

+   -3.0386    0.5186    0.0015 C   0  0  0

+   -2.3270   -1.8028   -0.0035 C   0  0  0

+    0.9827    1.8987   -0.0002 C   0  0  0

+   -1.4477    2.3831    0.0032 C   0  0  0

+    1.7543   -0.4576   -0.0007 C   0  0  0

+   -2.7201    1.9429    0.0035 C   0  0  0

+   -4.3735    0.0901    0.0024 C   0  0  0

+   -3.6474   -2.1921   -0.0022 C   0  0  0

+    2.0350    0.9799   -0.0028 C   0  0  0

+    2.8361   -1.3605    0.0026 C   0  0  0

+   -4.6620   -1.2435    0.0001 C   0  0  0

+    3.3782    1.4081   -0.0031 C   0  0  0

+    4.1081   -0.8824    0.0022 C   0  0  0

+    4.3758    0.4856   -0.0056 C   0  0  0

+    5.2586   -1.8558    0.0063 C   0  0  0

+    0.2283   -1.9405    0.0000 H   0  0  0

+   -1.5654   -2.5231    0.0000 H   0  0  0

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+   -1.2562    3.4137    0.0000 H   0  0  0

+   -3.5020    2.6410    0.0000 H   0  0  0

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+   -3.8890   -3.2121    0.0000 H   0  0  0

+    2.6608   -2.3940    0.0000 H   0  0  0

+   -5.6625   -1.5563    0.0000 H   0  0  0

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+    5.3722    0.8110    0.0000 H   0  0  0

+    4.5815   -2.6560    0.0000 H   0  0  0

+    6.0588   -2.5329    0.0000 H   0  0  0

+    5.9357   -1.0556    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  3  7  2  0

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+  8 10  2  0

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+ 16 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+41340-25-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 44                          1 V2000

+    1.9779    0.2948   -0.4169 C   0  0  0

+    0.4875    0.3866   -0.1976 C   0  0  0

+    2.4939    1.6105   -0.6344 O   0  0  0

+    2.6412   -0.3184    0.8179 C   0  0  0

+    2.2633   -0.5767   -1.6416 C   0  0  0

+   -0.1178    1.5425    0.1693 C   0  0  0

+   -0.4471   -0.6021   -0.3198 N   0  0  0

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+    2.0402   -1.6733    1.0902 C   0  0  0

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+   -1.6876   -0.1028   -0.0368 C   0  0  0

+    2.3608   -2.3365    2.2124 O   0  0  0

+    1.2698   -2.1626    0.2985 O   0  0  0

+   -2.6300    2.0674    0.6193 C   0  0  0

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+   -4.9552   -0.2821    0.0000 H   0  0  0

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+ 20 38  1  0

+ 20 39  1  0

+ 21 40  1  0

+ 21 41  1  0

+ 21 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+77-90-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 62 61                          1 V2000

+   -0.0052    0.5734    0.1638 C   0  0  0

+   -1.2548    0.6567    1.0428 C   0  0  0

+    1.2437    0.6499    1.0443 C   0  0  0

+   -0.0083   -0.7307   -0.5914 C   0  0  0

+   -0.0016    1.6783   -0.7783 O   0  0  0

+   -2.4849    0.5814    0.1756 C   0  0  0

+    2.4745    0.5678    0.1785 C   0  0  0

+   -0.0119   -1.8940    0.0782 O   0  0  0

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+   -0.0149   -3.1505   -0.6494 C   0  0  0

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+   -5.3707   -0.2263    0.0000 H   0  0  0

+   -4.4125   -0.2288    0.0000 H   0  0  0

+    4.3980   -0.2529    0.0000 H   0  0  0

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+   -0.8178   -3.8502    0.0000 H   0  0  0

+   -0.8204   -4.7747    0.0000 H   0  0  0

+   -5.6578    1.4353    0.0000 H   0  0  0

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+    5.6511    1.4044    0.0000 H   0  0  0

+    0.7773   -6.1032    0.0000 H   0  0  0

+    0.7799   -5.1787    0.0000 H   0  0  0

+   -7.8691   -0.2193    0.0000 H   0  0  0

+   -6.9110   -0.2220    0.0000 H   0  0  0

+    6.8965   -0.2598    0.0000 H   0  0  0

+    7.8547   -0.2623    0.0000 H   0  0  0

+   -0.9499   -6.7999    0.0000 H   0  0  0

+   -0.0286   -7.7272    0.0000 H   0  0  0

+    0.8987   -6.8059    0.0000 H   0  0  0

+   -8.5760    1.5754    0.0000 H   0  0  0

+   -9.5598    0.7146    0.0000 H   0  0  0

+   -8.6990   -0.2692    0.0000 H   0  0  0

+    8.6831   -0.3167    0.0000 H   0  0  0

+    9.5492    0.6624    0.0000 H   0  0  0

+    8.5701    1.5285    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+ 15 20  1  0

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+ 19 22  1  0

+ 20 23  1  0

+ 21 24  1  0

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+ 23 26  1  0

+ 24 27  1  0

+ 25 28  1  0

+  2 29  1  0

+  2 30  1  0

+  3 31  1  0

+  3 32  1  0

+ 15 33  1  0

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+ 27 57  1  0

+ 27 58  1  0

+ 27 59  1  0

+ 28 60  1  0

+ 28 61  1  0

+ 28 62  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1955-45-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.7119   -0.1470    0.0020 C   0  0  0

+   -0.8029   -0.1241   -0.0543 C   0  0  0

+    0.6123    1.2374    0.6651 C   0  0  0

+    1.2773   -1.2308    0.9221 C   0  0  0

+    1.3794   -0.1236   -1.3745 C   0  0  0

+   -0.6875    1.2247   -0.0049 O   0  0  0

+   -1.6980   -0.9334   -0.1156 O   0  0  0

+    1.5859    1.2872    0.0000 H   0  0  0

+    0.5826    2.2118    0.0000 H   0  0  0

+    0.4130   -1.6817    0.0000 H   0  0  0

+    1.7282   -2.0951    0.0000 H   0  0  0

+    2.1416   -0.7799    0.0000 H   0  0  0

+    1.4136   -1.0979    0.0000 H   0  0  0

+    2.3537   -0.0894    0.0000 H   0  0  0

+    1.3452    0.8507    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  6  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  5 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+53609-64-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 24                          1 V2000

+    0.0057   -0.5538   -0.6621 N   0  0  0

+   -1.2519    0.0601   -1.0953 C   0  0  0

+    1.2840    0.0723   -1.0088 C   0  0  0

+   -0.0126   -1.6428    0.0292 N   0  0  0

+   -1.9855    0.6315    0.1196 C   0  0  0

+    1.9693    0.5717    0.2647 C   0  0  0

+    1.0330   -2.1532    0.3893 O   0  0  0

+   -3.2050    1.4279   -0.3491 C   0  0  0

+   -2.4119   -0.4385    0.9653 O   0  0  0

+    3.3927    1.0248   -0.0662 C   0  0  0

+    1.2321    1.6716    0.8022 O   0  0  0

+   -2.0900   -0.3496    0.0000 H   0  0  0

+   -1.2516   -0.8728    0.0000 H   0  0  0

+    1.2746   -0.8605    0.0000 H   0  0  0

+    2.1134   -0.3548    0.0000 H   0  0  0

+   -1.4434    1.3907    0.0000 H   0  0  0

+    2.3909   -0.2604    0.0000 H   0  0  0

+   -2.6949    2.2090    0.0000 H   0  0  0

+   -3.9861    1.9380    0.0000 H   0  0  0

+   -3.7151    0.6468    0.0000 H   0  0  0

+   -2.7572   -1.3051    0.0000 H   0  0  0

+    3.6757    0.1359    0.0000 H   0  0  0

+    4.2816    1.3078    0.0000 H   0  0  0

+    3.1097    1.9137    0.0000 H   0  0  0

+    0.7127    2.4465    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  6 11  1  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  3 15  1  0

+  5 16  1  0

+  6 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-89-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.0549    0.6533   -0.3869 C   0  0  0

+   -1.3002    0.5679    0.3183 C   0  0  0

+    0.7798    1.9265    0.0540 C   0  0  0

+    1.0502   -0.7860    0.0472 Cl  0  0  0

+   -1.9773   -0.6212   -0.0936 O   0  0  0

+   -0.5078    1.5546    0.0000 H   0  0  0

+   -1.1618    1.6214    0.0000 H   0  0  0

+   -2.3074    0.9063    0.0000 H   0  0  0

+    1.7032    1.4008    0.0000 H   0  0  0

+    1.3055    2.8499    0.0000 H   0  0  0

+   -0.1436    2.4522    0.0000 H   0  0  0

+   -2.5031   -1.5445    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+34798-80-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -1.0101    0.9751   -1.0910 C   0  0  0

+   -2.5393    0.9356   -1.0666 C   0  0  0

+   -3.0272    1.4076    0.2336 N   0  0  0

+   -2.5902    0.4368    1.2426 C   0  0  0

+   -1.0637    0.4489    1.3454 C   0  0  0

+   -0.4647    0.0429   -0.0047 C   0  0  0

+   -0.8500   -1.3794   -0.3204 C   0  0  0

+   -1.6496   -1.9571    0.3761 O   0  0  0

+   -0.2375   -2.0808   -1.5053 C   0  0  0

+    1.0368    0.1581    0.0518 C   0  0  0

+    1.6625    1.2876   -0.4425 C   0  0  0

+    3.0396    1.3933   -0.3906 C   0  0  0

+    3.7915    0.3695    0.1554 C   0  0  0

+    3.1660   -0.7596    0.6495 C   0  0  0

+    1.7880   -0.8628    0.6029 C   0  0  0

+   -0.1118    1.3148    0.0000 H   0  0  0

+   -1.1949    1.9175    0.0000 H   0  0  0

+   -3.3614    0.4392    0.0000 H   0  0  0

+   -2.2697    0.0138    0.0000 H   0  0  0

+   -3.5793    2.1934    0.0000 H   0  0  0

+   -3.5119    0.1671    0.0000 H   0  0  0

+   -2.4502   -0.5133    0.0000 H   0  0  0

+   -0.3007    1.0322    0.0000 H   0  0  0

+   -1.3752    1.3574    0.0000 H   0  0  0

+   -0.9609   -2.7125    0.0000 H   0  0  0

+    0.3942   -2.8042    0.0000 H   0  0  0

+    0.4859   -1.4491    0.0000 H   0  0  0

+    1.1436    2.0958    0.0000 H   0  0  0

+    3.4403    2.2661    0.0000 H   0  0  0

+    4.7499    0.4307    0.0000 H   0  0  0

+    3.6841   -1.5682    0.0000 H   0  0  0

+    1.3869   -1.7354    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  1  0

+  4  3  1  0

+  5  4  1  0

+  6  1  1  0

+  7  6  1  0

+  8  7  2  0

+  9  7  1  0

+ 10  6  1  0

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+ 12 11  2  0

+ 13 12  1  0

+ 14 13  2  0

+ 15 10  2  0

+  5  6  1  0

+ 14 15  1  0

+  1 16  1  0

+  1 17  1  0

+  2 18  1  0

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+  9 25  1  0

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+  9 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+119631-00-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+   -4.0993    0.7388    0.0019 C   0  0  0

+   -4.4569   -0.6047    0.0000 C   0  0  0

+   -2.7610    1.1001    0.0024 C   0  0  0

+   -5.0889    1.7249   -0.0026 N   0  0  0

+   -3.4818   -1.5852   -0.0013 C   0  0  0

+   -5.9127   -0.9940   -0.0001 C   0  0  0

+   -1.7760    0.1104    0.0011 C   0  0  0

+   -2.1470   -1.2376   -0.0007 C   0  0  0

+   -0.4540    0.4582    0.0016 N   0  0  0

+    0.4540   -0.4581    0.0004 N   0  0  0

+    1.7760   -0.1103    0.0009 C   0  0  0

+    2.7613   -1.1002   -0.0004 C   0  0  0

+    2.1468    1.2374   -0.0030 C   0  0  0

+    4.0992   -0.7390    0.0002 C   0  0  0

+    3.4821    1.5851   -0.0024 C   0  0  0

+    4.4568    0.6049    0.0016 C   0  0  0

+    5.0887   -1.7251   -0.0011 N   0  0  0

+    5.9127    0.9942    0.0017 C   0  0  0

+   -2.4909    2.1072    0.0000 H   0  0  0

+   -4.8208    2.7326    0.0000 H   0  0  0

+   -6.0956    1.4532    0.0000 H   0  0  0

+   -3.7566   -2.5910    0.0000 H   0  0  0

+   -6.1821    0.0133    0.0000 H   0  0  0

+   -6.9200   -1.2634    0.0000 H   0  0  0

+   -5.6433   -2.0013    0.0000 H   0  0  0

+   -1.4148   -1.9800    0.0000 H   0  0  0

+    2.4912   -2.1073    0.0000 H   0  0  0

+    1.4146    1.9798    0.0000 H   0  0  0

+    3.7569    2.5909    0.0000 H   0  0  0

+    4.8206   -2.7327    0.0000 H   0  0  0

+    6.0954   -1.4535    0.0000 H   0  0  0

+    6.1821   -0.0131    0.0000 H   0  0  0

+    6.9200    1.2636    0.0000 H   0  0  0

+    5.6433    2.0015    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  7  8  1  0

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+ 12 27  1  0

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+ 15 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97-77-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 35                          1 V2000

+    3.3712   -0.2757    0.0005 N   0  0  0

+    2.1281    0.2448   -0.0081 C   0  0  0

+    4.3925    0.2517   -0.9078 C   0  0  0

+    3.7030   -1.3649    0.9224 C   0  0  0

+    0.9347   -0.3716    1.0534 S   0  0  0

+    1.7424    1.5223   -1.0804 S   0  0  0

+    5.1430    1.3953   -0.2224 C   0  0  0

+    3.4215   -2.7085    0.2467 C   0  0  0

+   -0.9655    0.4240    1.0403 S   0  0  0

+   -2.1611   -0.2321    0.0054 C   0  0  0

+   -3.4042    0.2884   -0.0032 N   0  0  0

+   -1.7775   -1.5494   -1.0186 S   0  0  0

+   -4.4273   -0.2730   -0.8888 C   0  0  0

+   -3.7324    1.4156    0.8731 C   0  0  0

+   -5.0257   -1.5262   -0.2466 C   0  0  0

+   -3.2270    2.7151    0.2433 C   0  0  0

+    4.5177   -0.7513    0.0000 H   0  0  0

+    5.3770    0.0230    0.0000 H   0  0  0

+    4.5579   -1.9041    0.0000 H   0  0  0

+    4.5065   -0.7517    0.0000 H   0  0  0

+    5.9880    0.8407    0.0000 H   0  0  0

+    5.6976    2.2403    0.0000 H   0  0  0

+    4.2980    1.9499    0.0000 H   0  0  0

+    2.4322   -2.5012    0.0000 H   0  0  0

+    3.2142   -3.6978    0.0000 H   0  0  0

+    4.4108   -2.9158    0.0000 H   0  0  0

+   -4.6143    0.7203    0.0000 H   0  0  0

+   -5.4296   -0.1423    0.0000 H   0  0  0

+   -4.5206    2.0483    0.0000 H   0  0  0

+   -4.5729    0.8542    0.0000 H   0  0  0

+   -5.9378   -1.0907    0.0000 H   0  0  0

+   -5.4612   -2.4383    0.0000 H   0  0  0

+   -4.1136   -1.9617    0.0000 H   0  0  0

+   -2.2850    2.3487    0.0000 H   0  0  0

+   -2.8606    3.6571    0.0000 H   0  0  0

+   -4.1690    3.0815    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 13 27  1  0

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+ 15 31  1  0

+ 15 32  1  0

+ 15 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 16 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+90-41-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.8170    0.1871   -0.0011 C   0  0  0

+   -0.6651    0.2397   -0.0018 C   0  0  0

+    1.5155    0.1605    1.2050 C   0  0  0

+    1.5165    0.1584   -1.2061 C   0  0  0

+   -1.4110   -0.9452    0.0001 C   0  0  0

+   -1.3215    1.4676    0.0013 C   0  0  0

+    2.8945    0.1116    1.1997 C   0  0  0

+    2.8959    0.1096   -1.1993 C   0  0  0

+   -2.7971   -0.8855   -0.0002 C   0  0  0

+   -0.7633   -2.1804    0.0028 N   0  0  0

+   -2.7014    1.5115    0.0010 C   0  0  0

+    3.5838    0.0891    0.0004 C   0  0  0

+   -3.4367    0.3393   -0.0024 C   0  0  0

+    1.4774   -0.8747    0.0000 H   0  0  0

+    1.4770   -0.8767    0.0000 H   0  0  0

+   -0.7749    2.3475    0.0000 H   0  0  0

+    2.8592   -0.9237    0.0000 H   0  0  0

+    2.8622   -0.9257    0.0000 H   0  0  0

+   -3.3529   -1.7597    0.0000 H   0  0  0

+   -1.3173   -3.0557    0.0000 H   0  0  0

+    0.2717   -2.2225    0.0000 H   0  0  0

+   -3.1883    2.4258    0.0000 H   0  0  0

+    4.6192    0.0568    0.0000 H   0  0  0

+   -4.4718    0.3802    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

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+  3 14  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+66734-13-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 73 76                          1 V2000

+    1.6688   -0.6887    0.1348 C   0  0  2

+    0.3381   -0.0546   -0.2574 C   0  0  2

+    1.7035   -0.6434    1.6829 C   0  0  1

+    2.8145    0.1060   -0.4367 C   0  0  0

+    1.7273   -2.0632   -0.3297 O   0  0  0

+   -0.5812   -0.3803    0.9504 C   0  0  1

+   -0.3374   -0.6189   -1.4924 C   0  0  0

+    0.5028    1.4604   -0.3939 C   0  0  0

+    0.3371   -0.0587    2.1345 C   0  0  0

+    1.8569   -2.0634    2.2314 C   0  0  0

+    3.9130    0.6019    0.4681 C   0  0  0

+    2.8525    0.3455   -1.6197 O   0  0  0

+    2.8976   -2.5888   -0.7246 C   0  0  0

+   -1.8137    0.4953    0.8179 C   0  0  1

+   -1.6486    0.1586   -1.6882 C   0  0  1

+    4.8915    1.3347   -0.3154 O   0  0  0

+    2.9425   -3.9814   -1.2990 C   0  0  0

+    3.9149   -1.9455   -0.6196 O   0  0  0

+   -2.5496    0.0633   -0.4604 C   0  0  2

+   -2.7271    0.2945    2.0287 C   0  0  1

+   -1.3532    1.5306   -1.9569 O   0  0  0

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+    4.3850   -4.3353   -1.6661 C   0  0  0

+   -3.7733    0.9627   -0.6591 C   0  0  2

+   -3.9479    1.2124    1.9096 C   0  0  0

+   -3.2709   -1.4234    2.0928 Cl  0  0  0

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+   -4.6203    0.9333    0.5785 C   0  0  0

+   -4.5073    0.5860   -1.9004 C   0  0  0

+   -3.2723    2.3958   -0.8490 C   0  0  0

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+   -6.6008    0.3547   -0.7057 C   0  0  0

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+   -4.1987   -0.2783    0.0000 H   0  0  0

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+   -4.1386    2.6986    0.0000 H   0  0  0

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+   -5.7305   -0.6070    0.0000 H   0  0  0

+  1  2  1  0

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+ 32 69  1  0

+ 32 70  1  0

+ 32 71  1  0

+ 33 72  1  0

+ 34 73  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+632-21-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+   -0.0001   -0.7647   -0.0008 C   0  0  0

+   -1.2181   -0.0107   -0.4686 C   0  0  0

+    1.2184   -0.0118    0.4679 C   0  0  0

+   -0.0022   -1.9723    0.0033 O   0  0  0

+   -2.6962   -0.9848   -0.1266 Cl  0  0  0

+   -1.3213    1.5643    0.4029 Cl  0  0  0

+    2.6959   -0.9865    0.1248 Cl  0  0  0

+    1.3225    1.5640   -0.4021 Cl  0  0  0

+   -0.2033    0.5989    0.0000 H   0  0  0

+    0.2041    0.5985    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  2  9  1  0

+  3 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+298-81-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+    0.6514   -0.1126   -0.0914 C   0  0  0

+   -0.5148   -0.8590   -0.1871 C   0  0  0

+    0.5811    1.2855    0.0760 C   0  0  0

+    1.8589   -0.7199   -0.1521 O   0  0  0

+   -1.7524   -0.2285   -0.1180 C   0  0  0

+   -0.4472   -2.2081   -0.3491 O   0  0  0

+   -0.6575    1.9231    0.1459 C   0  0  0

+    1.8265    2.0533    0.1753 C   0  0  0

+    3.0005   -0.0214   -0.0616 C   0  0  0

+   -1.8194    1.1683    0.0492 C   0  0  0

+   -3.0217   -0.6831   -0.1789 O   0  0  0

+   -0.4336   -2.7811    0.9599 C   0  0  0

+    3.0027    1.3804    0.1012 C   0  0  0

+    4.0635   -0.6126   -0.1217 O   0  0  0

+   -3.2528    1.4910    0.0808 C   0  0  0

+   -3.9004    0.3280   -0.0620 C   0  0  0

+   -0.7092    2.9492    0.0000 H   0  0  0

+    1.8096    3.0805    0.0000 H   0  0  0

+   -1.4607   -2.8055    0.0000 H   0  0  0

+   -0.4092   -3.8082    0.0000 H   0  0  0

+    0.5935   -2.7567    0.0000 H   0  0  0

+    3.8918    1.8951    0.0000 H   0  0  0

+   -3.6723    2.4288    0.0000 H   0  0  0

+   -4.9223    0.2217    0.0000 H   0  0  0

+  1  2  2  0

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+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 15 23  1  0

+ 16 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98600-98-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 40                          1 V2000

+    0.2352   -0.2032   -0.1216 C   0  0  0

+   -1.1995   -0.4717   -0.2112 C   0  0  0

+    0.6675    1.1893    0.0441 C   0  0  0

+    1.1708   -1.2267   -0.1841 C   0  0  0

+   -2.0899    0.5862   -0.1364 C   0  0  0

+   -1.7090   -1.8428   -0.3778 C   0  0  0

+    2.0243    1.4938    0.1330 C   0  0  0

+   -0.3153    2.1994    0.1107 C   0  0  0

+    2.5300   -0.9233   -0.0947 C   0  0  0

+   -1.6341    1.8913    0.0227 C   0  0  0

+   -3.5684    0.3048   -0.2310 C   0  0  2

+   -2.9753   -2.1108   -0.0773 C   0  0  0

+    2.9656    0.4675    0.0643 C   0  0  0

+    0.1041    3.6367    0.2818 C   0  0  0

+    3.5082   -1.9382   -0.1543 C   0  0  0

+   -3.8868   -1.0310    0.4370 C   0  0  1

+   -3.9567    0.2545   -1.6054 O   0  0  0

+    4.3480    0.7393    0.1507 C   0  0  0

+    4.8222   -1.6080   -0.0650 C   0  0  0

+   -3.7260   -0.9064    1.8515 O   0  0  0

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+    0.8571   -2.2221    0.0000 H   0  0  0

+   -1.0273   -2.6331    0.0000 H   0  0  0

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+   -3.7331    1.3354    0.0000 H   0  0  0

+   -3.3141   -3.0980    0.0000 H   0  0  0

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+   -2.9010   -0.2671    0.0000 H   0  0  0

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+  8 10  2  0

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+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+150-13-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.5586    0.0198   -0.0011 C   0  0  0

+   -2.0323    0.0413   -0.0006 C   0  0  0

+    0.1597    1.2198    0.0005 C   0  0  0

+    0.1245   -1.2006    0.0026 C   0  0  0

+   -2.7230   -1.1159   -0.0021 O   0  0  0

+   -2.6245    1.1024    0.0013 O   0  0  0

+    1.5253    1.1993    0.0004 C   0  0  0

+    1.5009   -1.2140    0.0025 C   0  0  0

+    2.2077   -0.0144   -0.0012 C   0  0  0

+    3.5977   -0.0285   -0.0017 N   0  0  0

+   -0.3480    2.1313    0.0000 H   0  0  0

+   -0.4076   -2.0981    0.0000 H   0  0  0

+   -3.2578   -2.0118    0.0000 H   0  0  0

+    2.0589    2.0959    0.0000 H   0  0  0

+    2.0142   -2.1224    0.0000 H   0  0  0

+    4.1102   -0.9374    0.0000 H   0  0  0

+    4.1285    0.8698    0.0000 H   0  0  0

+  1  2  1  0

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+  4 12  1  0

+  5 13  1  0

+  7 14  1  0

+  8 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2243-61-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -0.2394    0.7083   -0.0021 C   0  0  0

+   -0.2393   -0.7084   -0.0014 C   0  0  0

+    0.9886    1.4022   -0.0008 C   0  0  0

+   -1.4633    1.3969    0.0017 C   0  0  0

+    0.9889   -1.4020    0.0006 C   0  0  0

+   -1.4631   -1.3971   -0.0022 C   0  0  0

+    2.1715    0.6961    0.0011 C   0  0  0

+    1.0052    2.7999   -0.0020 N   0  0  0

+   -2.6307    0.6966    0.0061 C   0  0  0

+    2.1716   -0.6957    0.0018 C   0  0  0

+    1.0058   -2.7998    0.0009 N   0  0  0

+   -2.6306   -0.6970   -0.0036 C   0  0  0

+   -1.4779    2.4451    0.0000 H   0  0  0

+   -1.4776   -2.4453    0.0000 H   0  0  0

+    3.0832    1.2137    0.0000 H   0  0  0

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+    0.1043   -3.3349    0.0000 H   0  0  0

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+   -3.5428   -1.2137    0.0000 H   0  0  0

+  1  2  1  0

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+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+22071-15-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+    0.3977   -0.8133   -0.3381 C   0  0  0

+   -0.7757   -0.8050    0.4199 C   0  0  0

+    1.6883   -1.1530    0.2958 C   0  0  0

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+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2039-87-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.3739    0.6348    0.0020 C   0  0  0

+   -0.3673   -0.5484    0.0001 C   0  0  0

+    1.7682    0.5774    0.0021 C   0  0  0

+   -0.3151    1.9424   -0.0024 C   0  0  0

+    0.2834   -1.7668   -0.0016 C   0  0  0

+   -2.1023   -0.4884    0.0005 Cl  0  0  0

+    2.4053   -0.6462    0.0004 C   0  0  0

+    0.3916    3.0641   -0.0006 C   0  0  0

+    1.6655   -1.8155   -0.0014 C   0  0  0

+    2.3247    1.4534    0.0000 H   0  0  0

+   -1.3521    1.9825    0.0000 H   0  0  0

+   -0.2659   -2.6473    0.0000 H   0  0  0

+    3.4421   -0.6898    0.0000 H   0  0  0

+    1.4286    3.0240    0.0000 H   0  0  0

+   -0.0922    3.9822    0.0000 H   0  0  0

+    2.1500   -2.7332    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

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+  5  9  2  0

+  7  9  1  0

+  3 10  1  0

+  4 11  1  0

+  5 12  1  0

+  7 13  1  0

+  8 14  1  0

+  8 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+120388-69-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 37                          1 V2000

+    0.3073   -0.0831   -0.0011 C   0  0  0

+   -1.0363    0.3320   -0.0005 C   0  0  0

+    1.3368    0.8746    0.0002 C   0  0  0

+    0.6159   -1.5131    0.0031 C   0  0  0

+   -2.0620   -0.6359   -0.0014 C   0  0  0

+   -1.3423    1.7132    0.0004 C   0  0  0

+    2.7228    0.4035   -0.0004 C   0  0  0

+    1.0099    2.2392    0.0026 C   0  0  0

+    1.9437   -1.9273    0.0021 C   0  0  0

+   -0.4562   -2.4359    0.0075 C   0  0  0

+   -3.4546   -0.1647   -0.0008 C   0  0  0

+   -1.7447   -2.0007   -0.0024 C   0  0  0

+   -0.2909    2.6467    0.0008 C   0  0  0

+   -2.6907    2.1286    0.0006 C   0  0  0

+    2.9887   -0.9898   -0.0023 C   0  0  0

+    3.7876    1.3096    0.0003 C   0  0  0

+   -3.7037    1.2322    0.0007 C   0  0  0

+   -4.4585   -1.0285   -0.0020 N   0  0  0

+    4.3288   -1.4278   -0.0028 C   0  0  0

+    5.0723    0.8494   -0.0007 C   0  0  0

+   -5.6082   -0.6260   -0.0014 O   0  0  0

+    5.3399   -0.5168   -0.0016 C   0  0  0

+    1.7801    2.9584    0.0000 H   0  0  0

+    2.1679   -2.9569    0.0000 H   0  0  0

+   -0.2546   -3.4702    0.0000 H   0  0  0

+   -2.5251   -2.7087    0.0000 H   0  0  0

+   -0.5118    3.6770    0.0000 H   0  0  0

+   -2.9132    3.1586    0.0000 H   0  0  0

+    3.5984    2.3462    0.0000 H   0  0  0

+   -4.6989    1.5786    0.0000 H   0  0  0

+    4.5472   -2.4586    0.0000 H   0  0  0

+    5.8713    1.5363    0.0000 H   0  0  0

+    6.3395   -0.8503    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

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+  7 15  2  0

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+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 22 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+114480-41-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+    0.2518    0.1453   -0.0041 C   0  0  0

+    0.1407   -1.2487   -0.0024 C   0  0  0

+    1.5852    0.7398   -0.0018 C   0  0  0

+   -0.9960    0.6506   -0.0024 N   0  0  0

+   -1.2154   -1.5239   -0.0052 N   0  0  0

+    1.2862   -2.0473    0.0015 C   0  0  0

+    2.7166   -0.1112    0.0021 C   0  0  0

+    1.7720    2.1281   -0.0038 C   0  0  0

+   -1.8685   -0.3272    0.0002 C   0  0  0

+   -1.8335   -2.8521   -0.0051 C   0  0  0

+    2.5311   -1.5071    0.0036 C   0  0  0

+    1.1361   -3.5468    0.0038 C   0  0  0

+    3.9432    0.4198    0.0038 N   0  0  0

+    3.0542    2.6074   -0.0019 C   0  0  0

+   -3.2443   -0.1690    0.0029 N   0  0  0

+    4.1247    1.7191    0.0019 C   0  0  0

+   -3.7805    1.0675    0.0024 C   0  0  0

+   -5.2776    1.2396    0.0053 C   0  0  0

+   -3.0581    2.0416   -0.0004 O   0  0  0

+    0.9601    2.7759    0.0000 H   0  0  0

+   -2.7752   -2.4139    0.0000 H   0  0  0

+   -2.2717   -3.7938    0.0000 H   0  0  0

+   -0.8918   -3.2903    0.0000 H   0  0  0

+    3.3600   -2.1330    0.0000 H   0  0  0

+    0.1026   -3.4433    0.0000 H   0  0  0

+    1.0326   -4.5803    0.0000 H   0  0  0

+    2.1696   -3.6503    0.0000 H   0  0  0

+    3.2273    3.6315    0.0000 H   0  0  0

+   -3.8630   -1.0033    0.0000 H   0  0  0

+    5.0932    2.0944    0.0000 H   0  0  0

+   -5.1590    2.2715    0.0000 H   0  0  0

+   -6.3095    1.3582    0.0000 H   0  0  0

+   -5.3962    0.2077    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

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+  5  9  1  0

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+ 14 16  1  0

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+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+80-70-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+   -0.0105   -0.4649   -0.1987 C   0  0  0

+   -1.1809    0.2354   -0.0257 N   0  0  0

+    1.1887    0.0995    0.1667 N   0  0  0

+   -0.0383   -1.6659   -0.7043 N   0  0  0

+   -2.2198   -0.2835    0.8674 C   0  0  0

+   -1.3892    1.5005   -0.7345 C   0  0  0

+    2.1205    0.5698   -0.8613 C   0  0  0

+    1.5348    0.2307    1.5842 C   0  0  0

+   -0.0591   -2.5666    0.0000 H   0  0  0

+   -2.6224    0.5225    0.0000 H   0  0  0

+   -3.0258   -0.6861    0.0000 H   0  0  0

+   -1.8172   -1.0895    0.0000 H   0  0  0

+   -0.5002    1.6469    0.0000 H   0  0  0

+   -1.5356    2.3895    0.0000 H   0  0  0

+   -2.2782    1.3541    0.0000 H   0  0  0

+    2.5265   -0.2345    0.0000 H   0  0  0

+    2.9248    0.9758    0.0000 H   0  0  0

+    1.7145    1.3741    0.0000 H   0  0  0

+    1.8542   -0.6118    0.0000 H   0  0  0

+    2.3773    0.5501    0.0000 H   0  0  0

+    1.2154    1.0732    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  2  0

+  5  2  1  0

+  6  2  1  0

+  7  3  1  0

+  8  3  1  0

+  4  9  1  0

+  5 10  1  0

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+  5 12  1  0

+  6 13  1  0

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+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  8 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+80734-02-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 59                          1 V2000

+   -1.6715   -1.8431   -1.2313 N   0  0  0

+   -2.7996   -1.1877   -1.9083 C   0  0  1

+   -0.6296   -0.9772   -0.6979 C   0  0  2

+   -2.5406   -2.4109   -0.3613 C   0  0  0

+   -3.7541   -1.6421   -0.8109 C   0  0  1

+   -2.4275    0.6022   -1.7423 S   0  0  0

+   -0.6527    0.4566   -1.2692 C   0  0  0

+    0.7194   -1.5982   -0.9540 C   0  0  0

+   -2.3910   -3.2572    0.4944 O   0  0  0

+   -3.9992   -0.5322    0.1135 N   0  0  0

+   -0.2792    1.4846   -0.1994 C   0  0  0

+    0.2587    0.5799   -2.4919 C   0  0  0

+    1.7836   -1.2127   -0.2324 O   0  0  0

+    0.8431   -2.4432   -1.8087 O   0  0  0

+   -5.1779   -0.4420    0.7607 C   0  0  0

+    3.1037   -1.7236   -0.5557 C   0  0  0

+   -5.4300    0.6996    1.7116 C   0  0  0

+   -6.0357   -1.2797    0.5779 O   0  0  0

+    4.0953   -1.2384    0.4702 C   0  0  0

+   -6.0416    1.8537    0.9599 C   0  0  0

+   -6.3503    0.2616    2.7695 N   0  0  0

+    4.4519    0.0519    0.6830 O   0  0  0

+    4.7641   -1.9978    1.3230 C   0  0  0

+   -5.3957    3.0751    0.9241 C   0  0  0

+   -7.2461    1.6891    0.3014 C   0  0  0

+    5.3551    0.0726    1.6764 C   0  0  0

+    5.5528   -1.1936    2.0771 O   0  0  0

+    4.6656   -3.4973    1.4365 C   0  0  0

+   -5.9568    4.1339    0.2345 C   0  0  0

+   -7.8071    2.7476   -0.3880 C   0  0  0

+    5.8952    1.0614    2.1332 O   0  0  0

+   -7.1637    3.9710   -0.4191 C   0  0  0

+   15.3180    2.6968   -0.6782 Cl  0  0  0

+   -3.5064   -0.6326    0.0000 H   0  0  0

+   -1.4463   -0.6020    0.0000 H   0  0  0

+   -4.4898   -2.1582    0.0000 H   0  0  0

+   -3.4100    0.1465    0.0000 H   0  0  0

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+   -1.1239    1.7915    0.0000 H   0  0  0

+    0.3792   -0.3107    0.0000 H   0  0  0

+    1.1493    0.7004    0.0000 H   0  0  0

+    0.1382    1.4705    0.0000 H   0  0  0

+    2.5829   -2.4560    0.0000 H   0  0  0

+    3.6853   -2.4087    0.0000 H   0  0  0

+   -4.5865    1.0097    0.0000 H   0  0  0

+   -7.0905    0.7713    0.0000 H   0  0  0

+   -6.4216   -0.6343    0.0000 H   0  0  0

+   -4.4970    3.0755    0.0000 H   0  0  0

+   -7.6562    0.8894    0.0000 H   0  0  0

+    3.7688   -3.4384    0.0000 H   0  0  0

+    4.6067   -4.3941    0.0000 H   0  0  0

+    5.5624   -3.5562    0.0000 H   0  0  0

+   -5.5461    4.9333    0.0000 H   0  0  0

+   -8.7058    2.7462    0.0000 H   0  0  0

+   -7.6788    4.7074    0.0000 H   0  0  0

+   16.2167    2.6968    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  8 13  1  0

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+ 29 32  2  0

+  4  5  1  0

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+ 26 27  1  0

+ 30 32  1  0

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+ 10 37  1  0

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+ 16 44  1  0

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+ 21 47  1  0

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+ 24 49  1  0

+ 25 50  1  0

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+ 28 52  1  0

+ 28 53  1  0

+ 29 54  1  0

+ 30 55  1  0

+ 32 56  1  0

+ 33 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6317-18-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    0.0000   -0.5357    0.0000 C   0  0  0

+   -1.4778    0.5093    0.0000 S   0  0  0

+    1.4778    0.5093    0.0000 S   0  0  0

+   -3.1218   -0.2480    0.0000 C   0  0  0

+    3.1218   -0.2480    0.0000 C   0  0  0

+   -4.1536   -0.7233    0.0000 N   0  0  0

+    4.1536   -0.7233    0.0000 N   0  0  0

+   -0.9040   -1.5484    0.0000 H   0  0  0

+    0.9040   -1.5484    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  3  0

+  5  7  3  0

+  1  8  1  0

+  1  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-79-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.4316    0.4292    0.0031 C   0  0  0

+   -0.8009   -0.9186    0.0011 C   0  0  0

+    0.9214    0.7757    0.0026 C   0  0  0

+   -1.4668    1.4819   -0.0004 C   0  0  0

+    0.1732   -1.8982   -0.0014 C   0  0  0

+   -2.4797   -1.3608    0.0011 Cl  0  0  0

+    1.8837   -0.2134    0.0001 C   0  0  0

+   -1.1073    2.7803    0.0015 O   0  0  0

+   -2.6428    1.1773   -0.0051 O   0  0  0

+    1.5105   -1.5476   -0.0019 C   0  0  0

+    3.5660    0.2152   -0.0005 Cl  0  0  0

+    1.2028    1.7759    0.0000 H   0  0  0

+   -0.0998   -2.9007    0.0000 H   0  0  0

+   -0.8300    3.7817    0.0000 H   0  0  0

+    2.2392   -2.2883    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

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+  5 10  2  0

+  7 11  1  0

+  7 10  1  0

+  3 12  1  0

+  5 13  1  0

+  8 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+581-50-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.7117    0.0246   -0.0184 C   0  0  0

+   -0.7716   -0.0008   -0.0128 C   0  0  0

+    1.4007    1.1689   -0.4294 C   0  0  0

+    1.4406   -1.0902    0.3915 C   0  0  0

+   -1.4444   -1.1503   -0.4220 C   0  0  0

+   -1.4463    1.0690    0.3869 N   0  0  0

+    2.7849    1.1420   -0.4164 C   0  0  0

+    2.7575   -1.0687    0.3868 N   0  0  0

+   -2.8283   -1.1592   -0.4109 C   0  0  0

+   -2.7636    1.0870    0.4073 C   0  0  0

+    3.4352   -0.0055   -0.0012 C   0  0  0

+   -3.4948   -0.0168    0.0096 C   0  0  0

+    0.9205    2.0381    0.0000 H   0  0  0

+    0.9753   -1.9674    0.0000 H   0  0  0

+   -0.9477   -2.0102    0.0000 H   0  0  0

+    3.2932    1.9951    0.0000 H   0  0  0

+   -3.3201   -2.0219    0.0000 H   0  0  0

+   -3.2275    1.9650    0.0000 H   0  0  0

+    4.4279   -0.0313    0.0000 H   0  0  0

+   -4.4874    0.0115    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

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+ 10 12  2  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  7 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+82389-36-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+   -0.8336   -2.6297    0.4201 C   0  0  0

+   -2.0893   -2.1499   -0.3106 C   0  0  0

+    0.2538   -1.5954    0.2823 C   0  0  0

+   -1.9486   -2.0598    1.1086 O   0  0  0

+   -1.8264   -0.8006   -0.9282 C   0  0  0

+    0.2812   -0.5055    1.1332 C   0  0  0

+    1.2251   -1.7411   -0.6907 C   0  0  0

+   -2.5321    0.3889   -0.4252 C   0  0  0

+   -1.0335   -0.6950   -1.8394 O   0  0  0

+    1.2762    0.4440    1.0096 C   0  0  0

+    2.2232   -0.7949   -0.8196 C   0  0  0

+   -2.3578    1.6271   -1.0521 C   0  0  0

+   -3.3847    0.2860    0.6783 C   0  0  0

+    2.2502    0.3035    0.0295 C   0  0  0

+   -3.0223    2.7367   -0.5750 C   0  0  0

+   -4.0424    1.4053    1.1436 C   0  0  0

+    3.2598    1.2638   -0.0984 N   0  0  0

+   -3.8603    2.6279    0.5215 C   0  0  0

+    4.5453    0.9236    0.1216 C   0  0  0

+    5.6210    1.9783    0.0833 C   0  0  0

+    4.8362   -0.2314    0.3505 O   0  0  0

+   -0.6491   -3.5506    0.0000 H   0  0  0

+   -2.9105   -2.6057    0.0000 H   0  0  0

+   -0.5775   -0.1252    0.0000 H   0  0  0

+    1.5070   -2.6369    0.0000 H   0  0  0

+    0.9903    1.3386    0.0000 H   0  0  0

+    3.0814   -1.1764    0.0000 H   0  0  0

+   -1.4373    1.8136    0.0000 H   0  0  0

+   -3.8014   -0.5556    0.0000 H   0  0  0

+   -2.6129    3.5819    0.0000 H   0  0  0

+   -4.9643    1.2264    0.0000 H   0  0  0

+    3.0267    2.1736    0.0000 H   0  0  0

+   -4.5181    3.2982    0.0000 H   0  0  0

+    6.2785    1.3077    0.0000 H   0  0  0

+    6.2916    2.6358    0.0000 H   0  0  0

+    4.9635    2.6489    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  8 13  2  0

+ 10 14  1  0

+ 12 15  2  0

+ 13 16  1  0

+ 14 17  1  0

+ 15 18  1  0

+ 17 19  1  0

+ 19 20  1  0

+ 19 21  2  0

+  2  4  1  0

+ 11 14  2  0

+ 16 18  2  0

+  1 22  1  0

+  2 23  1  0

+  6 24  1  0

+  7 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+103-11-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 32                          1 V2000

+    0.8989    0.5257   -0.1146 C   0  0  0

+   -0.2985   -0.3783   -0.4146 C   0  0  0

+    2.1623   -0.0808   -0.7285 C   0  0  0

+    0.6547    1.9116   -0.7152 C   0  0  0

+   -1.4975    0.1973    0.1680 O   0  0  0

+    3.1699   -0.3907    0.3804 C   0  0  0

+    0.7566    2.9695    0.3854 C   0  0  0

+   -2.6822   -0.4307    0.0300 C   0  0  0

+    4.4730   -0.8966   -0.2415 C   0  0  0

+   -3.8957    0.1518    0.6196 C   0  0  0

+   -2.7468   -1.4787   -0.5821 O   0  0  0

+    5.4807   -1.2065    0.8673 C   0  0  0

+   -5.0653   -0.4682    0.4834 C   0  0  0

+    1.6969    1.1309    0.0000 H   0  0  0

+   -0.8693   -1.2013    0.0000 H   0  0  0

+    0.4238   -1.0721    0.0000 H   0  0  0

+    1.3646   -0.6864    0.0000 H   0  0  0

+    2.3372   -1.0670    0.0000 H   0  0  0

+   -0.2097    2.4175    0.0000 H   0  0  0

+   -0.1675    1.3396    0.0000 H   0  0  0

+    3.9354    0.2552    0.0000 H   0  0  0

+    2.9697    0.5907    0.0000 H   0  0  0

+    1.7536    2.8735    0.0000 H   0  0  0

+    0.8526    3.9665    0.0000 H   0  0  0

+   -0.2404    3.0655    0.0000 H   0  0  0

+    3.7075   -1.5425    0.0000 H   0  0  0

+    4.6732   -1.8780    0.0000 H   0  0  0

+   -3.9157    1.1532    0.0000 H   0  0  0

+    5.1863   -2.1638    0.0000 H   0  0  0

+    6.4380   -1.5009    0.0000 H   0  0  0

+    5.7751   -0.2492    0.0000 H   0  0  0

+   -5.9140    0.0636    0.0000 H   0  0  0

+   -5.1015   -1.4691    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

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+  9 12  1  0

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+  1 14  1  0

+  2 15  1  0

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+  3 17  1  0

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+  4 19  1  0

+  4 20  1  0

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+  6 22  1  0

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+  7 25  1  0

+  9 26  1  0

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+ 10 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+ 12 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+59230-81-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+   -0.2824   -0.8548   -0.2240 C   0  0  0

+    0.3203   -2.1164    0.2101 C   0  0  0

+    0.5151    0.2312   -0.5435 C   0  0  0

+   -1.7476   -0.7661   -0.3067 C   0  0  0

+    1.7022   -2.2334    0.3056 C   0  0  0

+   -0.5476   -3.2456    0.5405 C   0  0  0

+    1.9057    0.1193   -0.4498 C   0  0  0

+   -0.1124    1.5266   -0.9901 C   0  0  0

+   -2.5267   -1.8919    0.0324 C   0  0  0

+   -2.3732    0.4133   -0.7143 C   0  0  0

+    2.5120   -1.1410   -0.0148 C   0  0  0

+    2.3234   -3.5315    0.7529 C   0  0  0

+   -1.8864   -3.1354    0.4496 C   0  0  0

+    2.7478    1.2037   -0.7668 C   0  0  0

+   -0.4585    2.6618    0.5773 Br  0  0  0

+   -3.9238   -1.8053   -0.0471 C   0  0  0

+   -3.7471    0.4673   -0.7818 C   0  0  0

+    3.9168   -1.2236    0.0700 C   0  0  0

+    4.0950    1.0585   -0.6640 C   0  0  0

+   -4.5135   -0.6422   -0.4485 C   0  0  0

+    4.6724   -0.1407   -0.2500 C   0  0  0

+   -0.1305   -4.1879    0.0000 H   0  0  0

+   -1.1270    1.7070    0.0000 H   0  0  0

+   -0.7342    0.7049    0.0000 H   0  0  0

+   -1.8248    1.2857    0.0000 H   0  0  0

+    1.3939   -3.9763    0.0000 H   0  0  0

+    2.7682   -4.4610    0.0000 H   0  0  0

+    3.2529   -3.0867    0.0000 H   0  0  0

+   -2.4586   -3.9924    0.0000 H   0  0  0

+    2.3450    2.1522    0.0000 H   0  0  0

+   -4.4900   -2.6663    0.0000 H   0  0  0

+   -4.2078    1.3891    0.0000 H   0  0  0

+    4.3663   -2.1508    0.0000 H   0  0  0

+    4.6893    1.9003    0.0000 H   0  0  0

+   -5.5416   -0.5726    0.0000 H   0  0  0

+    5.6996   -0.2233    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

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+ 14 19  2  0

+ 16 20  2  0

+ 18 21  2  0

+  7 11  2  0

+  9 13  1  0

+ 17 20  1  0

+ 19 21  1  0

+  6 22  1  0

+  8 23  1  0

+  8 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 12 27  1  0

+ 12 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+124-04-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    3.1337    0.0006   -0.0012 C   0  0  0

+    1.7957    0.6940   -0.0001 C   0  0  0

+    4.2645    0.7238   -0.0006 O   0  0  0

+    3.1886   -1.2064    0.0023 O   0  0  0

+    0.6792   -0.3520   -0.0012 C   0  0  0

+   -0.6792    0.3520    0.0000 C   0  0  0

+   -1.7957   -0.6940   -0.0011 C   0  0  0

+   -3.1337   -0.0006    0.0001 C   0  0  0

+   -4.2645   -0.7238   -0.0006 O   0  0  0

+   -3.1886    1.2064    0.0016 O   0  0  0

+    2.4259    1.6323    0.0000 H   0  0  0

+    0.9347    1.4262    0.0000 H   0  0  0

+    5.2167    1.3328    0.0000 H   0  0  0

+    0.0490   -1.2903    0.0000 H   0  0  0

+    1.5402   -1.0842    0.0000 H   0  0  0

+   -0.0490    1.2903    0.0000 H   0  0  0

+   -1.5402    1.0842    0.0000 H   0  0  0

+   -2.4259   -1.6323    0.0000 H   0  0  0

+   -0.9347   -1.4262    0.0000 H   0  0  0

+   -5.2167   -1.3328    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  5  6  1  0

+  6  7  1  0

+  7  8  1  0

+  8  9  1  0

+  8 10  2  0

+  2 11  1  0

+  2 12  1  0

+  3 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+  9 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99-73-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.2027   -0.2953    0.0061 C   0  0  0

+    0.6160   -1.4293    0.0059 C   0  0  0

+    0.3773    0.9779    0.0037 C   0  0  0

+   -1.6666   -0.4406    0.0027 C   0  0  0

+    1.9870   -1.2854    0.0033 C   0  0  0

+    1.7494    1.1062    0.0011 C   0  0  0

+   -2.5453    0.7838    0.0030 C   0  0  0

+   -2.1663   -1.5454   -0.0002 O   0  0  0

+    2.5541   -0.0218    0.0009 C   0  0  0

+   -4.4333    0.2354   -0.0020 Br  0  0  0

+    4.4358    0.1650   -0.0020 Br  0  0  0

+    0.1878   -2.3869    0.0000 H   0  0  0

+   -0.2307    1.8327    0.0000 H   0  0  0

+    2.6023   -2.1350    0.0000 H   0  0  0

+    2.1857    2.0602    0.0000 H   0  0  0

+   -1.6294    1.2952    0.0000 H   0  0  0

+   -2.9499    1.7516    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  2  0

+  5  9  2  0

+  7 10  1  0

+  9 11  1  0

+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+27032-78-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -2.2059    0.9556   -0.0003 O   0  0  0

+   -1.1805    0.3031   -0.0013 C   0  0  0

+    0.0000    0.9382    0.0001 N   0  0  0

+   -1.2562   -1.0437    0.0018 N   0  0  0

+    1.1805    0.3031   -0.0004 C   0  0  0

+    0.0000   -1.8118    0.0010 C   0  0  0

+    2.2059    0.9556    0.0014 O   0  0  0

+    1.2562   -1.0437   -0.0024 N   0  0  0

+    0.0000    1.9467    0.0000 H   0  0  0

+   -2.1494   -1.5120    0.0000 H   0  0  0

+   -0.6547   -2.5789    0.0000 H   0  0  0

+    0.6547   -2.5789    0.0000 H   0  0  0

+    2.1494   -1.5120    0.0000 H   0  0  0

+  2  1  2  0

+  3  2  1  0

+  4  2  1  0

+  5  3  1  0

+  6  4  1  0

+  7  5  2  0

+  8  5  1  0

+  6  8  1  0

+  3  9  1  0

+  4 10  1  0

+  6 11  1  0

+  6 12  1  0

+  8 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5623-11-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+    0.8431   -0.1185    0.0719 C   0  0  0

+   -0.3831    0.4861    0.3937 C   0  0  0

+    1.9732    0.6864   -0.1512 C   0  0  0

+    0.9449   -1.5814   -0.0248 C   0  0  0

+   -0.4655    1.8670    0.4876 C   0  0  0

+   -1.5118   -0.2985    0.6180 N   0  0  0

+    1.8653    2.0664   -0.0513 C   0  0  0

+    3.1925    0.1035   -0.4697 N   0  0  0

+    1.2616   -2.3085    1.0653 O   0  0  0

+    0.7436   -2.1358   -1.0878 O   0  0  0

+    0.6531    2.6488    0.2660 C   0  0  0

+   -2.6409   -0.0704   -0.0817 C   0  0  0

+   -3.8994   -0.8301    0.2501 C   0  0  0

+   -2.6442    0.7462   -0.9783 O   0  0  0

+   -1.3877    2.3132    0.0000 H   0  0  0

+   -1.3042   -1.3017    0.0000 H   0  0  0

+    2.7105    2.6452    0.0000 H   0  0  0

+    3.2720   -0.9179    0.0000 H   0  0  0

+    4.0373    0.6830    0.0000 H   0  0  0

+    1.6707   -3.2477    0.0000 H   0  0  0

+    0.5702    3.6699    0.0000 H   0  0  0

+   -4.4288    0.0469    0.0000 H   0  0  0

+   -4.7764   -1.3595    0.0000 H   0  0  0

+   -3.3700   -1.7071    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

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+  5 11  2  0

+  6 12  1  0

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+ 12 14  2  0

+  7 11  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4436-24-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.3843   -0.1627    0.3890 C   0  0  0

+   -1.0533   -0.3609    0.7953 C   0  0  0

+    0.9216    1.1101    0.3479 C   0  0  0

+    1.1673   -1.2545    0.0629 C   0  0  0

+   -1.9468   -0.3007   -0.4452 C   0  0  0

+    2.2405    1.2920   -0.0250 C   0  0  0

+    2.4858   -1.0726   -0.3098 C   0  0  0

+   -3.4063   -0.5020   -0.0327 C   0  0  0

+   -2.8634    0.7884   -0.3196 O   0  0  0

+    3.0216    0.2010   -0.3565 C   0  0  0

+   -1.5707   -1.2587    0.0000 H   0  0  0

+   -0.4747   -1.2204    0.0000 H   0  0  0

+    0.2911    1.9323    0.0000 H   0  0  0

+    0.7583   -2.2065    0.0000 H   0  0  0

+   -1.9107   -1.3362    0.0000 H   0  0  0

+    2.6499    2.2439    0.0000 H   0  0  0

+    3.1169   -1.8944    0.0000 H   0  0  0

+   -4.4175   -0.2761    0.0000 H   0  0  0

+   -3.4492   -1.5373    0.0000 H   0  0  0

+    4.0513    0.3164    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  1  0

+  6 10  2  0

+  7 10  1  0

+  8  9  1  0

+  2 11  1  0

+  2 12  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57-11-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 55                          1 V2000

+    1.6930   -0.3089   -0.0034 C   0  0  0

+    0.4248    0.5470    0.0060 C   0  0  0

+    2.9226    0.6015    0.0066 C   0  0  0

+   -0.8049   -0.3633   -0.0040 C   0  0  0

+    4.1908   -0.2544   -0.0028 C   0  0  0

+   -2.0731    0.4925    0.0054 C   0  0  0

+    5.4205    0.6559    0.0072 C   0  0  0

+   -3.3028   -0.4178   -0.0046 C   0  0  0

+    6.6887   -0.1999   -0.0022 C   0  0  0

+   -4.5710    0.4380    0.0048 C   0  0  0

+    7.9184    0.7104    0.0078 C   0  0  0

+   -5.8006   -0.4723   -0.0052 C   0  0  0

+    9.1675   -0.1326   -0.0014 C   0  0  0

+   -7.0688    0.3836    0.0042 C   0  0  0

+   10.3741    0.4555    0.0050 O   0  0  0

+    9.0829   -1.3378   -0.0146 O   0  0  0

+   -8.2985   -0.5268   -0.0058 C   0  0  0

+   -9.5667    0.3291    0.0036 C   0  0  0

+  -10.7964   -0.5813   -0.0064 C   0  0  0

+  -12.0646    0.2746    0.0030 C   0  0  0

+    0.9477   -1.1814    0.0000 H   0  0  0

+    2.4757   -1.1480    0.0000 H   0  0  0

+    1.1701    1.4195    0.0000 H   0  0  0

+   -0.3578    1.3862    0.0000 H   0  0  0

+    3.6679    1.4740    0.0000 H   0  0  0

+    2.1399    1.4406    0.0000 H   0  0  0

+   -1.5502   -1.2358    0.0000 H   0  0  0

+   -0.0223   -1.2025    0.0000 H   0  0  0

+    3.4455   -1.1269    0.0000 H   0  0  0

+    4.9734   -1.0936    0.0000 H   0  0  0

+   -1.3278    1.3650    0.0000 H   0  0  0

+   -2.8557    1.3317    0.0000 H   0  0  0

+    6.1658    1.5284    0.0000 H   0  0  0

+    4.6379    1.4951    0.0000 H   0  0  0

+   -4.0481   -1.2903    0.0000 H   0  0  0

+   -2.5202   -1.2570    0.0000 H   0  0  0

+    5.9434   -1.0724    0.0000 H   0  0  0

+    7.4713   -1.0391    0.0000 H   0  0  0

+   -3.8257    1.3105    0.0000 H   0  0  0

+   -5.3536    1.2771    0.0000 H   0  0  0

+    8.6637    1.5829    0.0000 H   0  0  0

+    7.1358    1.5496    0.0000 H   0  0  0

+   -6.5459   -1.3448    0.0000 H   0  0  0

+   -5.0180   -1.3115    0.0000 H   0  0  0

+   -6.3235    1.2561    0.0000 H   0  0  0

+   -7.8514    1.2228    0.0000 H   0  0  0

+   11.4056    0.9582    0.0000 H   0  0  0

+   -9.0438   -1.3993    0.0000 H   0  0  0

+   -7.5159   -1.3660    0.0000 H   0  0  0

+   -8.8214    1.2016    0.0000 H   0  0  0

+  -10.3493    1.1683    0.0000 H   0  0  0

+  -11.5417   -1.4538    0.0000 H   0  0  0

+  -10.0138   -1.4205    0.0000 H   0  0  0

+  -11.4227    1.2257    0.0000 H   0  0  0

+  -13.0157    0.9165    0.0000 H   0  0  0

+  -12.7065   -0.6765    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+ 10 12  1  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 13 16  2  0

+ 14 17  1  0

+ 17 18  1  0

+ 18 19  1  0

+ 19 20  1  0

+  1 21  1  0

+  1 22  1  0

+  2 23  1  0

+  2 24  1  0

+  3 25  1  0

+  3 26  1  0

+  4 27  1  0

+  4 28  1  0

+  5 29  1  0

+  5 30  1  0

+  6 31  1  0

+  6 32  1  0

+  7 33  1  0

+  7 34  1  0

+  8 35  1  0

+  8 36  1  0

+  9 37  1  0

+  9 38  1  0

+ 10 39  1  0

+ 10 40  1  0

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+ 12 44  1  0

+ 14 45  1  0

+ 14 46  1  0

+ 15 47  1  0

+ 17 48  1  0

+ 17 49  1  0

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+ 18 51  1  0

+ 19 52  1  0

+ 19 53  1  0

+ 20 54  1  0

+ 20 55  1  0

+ 20 56  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+119-64-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+    0.0234    0.6878    0.0329 C   0  0  0

+    0.0234   -0.6876   -0.0337 C   0  0  0

+    1.2299    1.3749    0.0622 C   0  0  0

+   -1.2462    1.4967    0.0843 C   0  0  0

+    1.2298   -1.3748   -0.0623 C   0  0  0

+   -1.2461   -1.4967   -0.0850 C   0  0  0

+    2.4275    0.6904    0.0309 C   0  0  0

+   -2.4348    0.6614   -0.3869 C   0  0  0

+    2.4275   -0.6905   -0.0302 C   0  0  0

+   -2.4343   -0.6616    0.3879 C   0  0  0

+    1.2307    2.4162    0.0000 H   0  0  0

+   -0.5773    2.2947    0.0000 H   0  0  0

+   -1.9506    2.2636    0.0000 H   0  0  0

+    1.2305   -2.4161    0.0000 H   0  0  0

+   -1.9504   -2.2636    0.0000 H   0  0  0

+   -0.5771   -2.2947    0.0000 H   0  0  0

+    3.3282    1.2130    0.0000 H   0  0  0

+   -2.8484    1.6170    0.0000 H   0  0  0

+   -3.4544    0.4500    0.0000 H   0  0  0

+    3.3281   -1.2132    0.0000 H   0  0  0

+   -3.4540   -0.4507    0.0000 H   0  0  0

+   -2.8477   -1.6173    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7  9  2  0

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+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4097-53-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+   -0.9443    0.0008   -0.0033 C   0  0  0

+   -2.4279    0.0016   -0.0024 C   0  0  0

+   -0.2455    1.2043   -0.0775 C   0  0  0

+   -0.2466   -1.2034    0.0761 C   0  0  0

+   -3.1283   -0.9707   -0.7142 C   0  0  0

+   -3.1262    0.9710    0.7146 C   0  0  0

+    1.1337    1.2004   -0.0776 C   0  0  0

+    1.1323   -1.2010    0.0756 C   0  0  0

+   -4.5082   -0.9654   -0.7095 C   0  0  0

+   -4.5066    0.9667    0.7123 C   0  0  0

+    1.8258   -0.0006   -0.0038 C   0  0  0

+    1.8767    2.4782   -0.1570 N   0  3  0

+    1.8739   -2.4792    0.1598 N   0  3  0

+   -5.1964    0.0026   -0.0001 C   0  0  0

+    3.1845   -0.0014   -0.0046 O   0  0  0

+    1.5167    3.4341    0.5064 O   0  0  0

+    2.8480    2.5736   -0.8857 O   0  5  0

+    1.5145   -3.4366   -0.5019 O   0  0  0

+    2.8436   -2.5737    0.8907 O   0  5  0

+   -0.7603    2.1014    0.0000 H   0  0  0

+   -0.7623   -2.1000    0.0000 H   0  0  0

+   -2.6586   -1.8922    0.0000 H   0  0  0

+   -2.6562    1.8923    0.0000 H   0  0  0

+   -4.9843   -1.8836    0.0000 H   0  0  0

+   -4.9809    1.8858    0.0000 H   0  0  0

+   -6.2307    0.0042    0.0000 H   0  0  0

+    4.2188   -0.0020    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6 10  1  0

+  7 11  2  0

+  7 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 12 16  2  0

+ 12 17  1  0

+ 13 18  2  0

+ 13 19  1  0

+  8 11  1  0

+ 10 14  2  0

+  3 20  1  0

+  4 21  1  0

+  5 22  1  0

+  6 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5776-38-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -2.4059    1.1970   -0.1656 C   0  0  0

+   -3.2194    0.1731    0.3593 C   0  0  0

+   -1.0938    0.8932   -0.6112 C   0  0  0

+   -2.8976    2.5089   -0.2377 C   0  0  0

+   -2.7497   -1.1165    0.4423 N   0  3  0

+   -4.5073    0.4817    0.7945 C   0  0  0

+   -0.6345   -0.4453   -0.5147 C   0  0  0

+   -0.2910    1.8676   -1.1222 N   0  0  0

+   -4.1594    2.7853    0.2002 C   0  0  0

+   -1.4823   -1.4376    0.0174 C   0  0  0

+   -3.6131   -2.1645    0.9923 C   0  0  0

+   -4.9686    1.7757    0.7079 C   0  0  0

+    0.6557   -0.7894   -0.9446 C   0  0  0

+   -1.0215   -2.7501    0.1086 C   0  0  0

+    1.0816   -2.0813   -0.8456 C   0  0  0

+    0.2492   -3.0619   -0.3189 C   0  0  0

+   10.6935    0.6908    0.4239 Cl  0  0  0

+   -2.2445    3.2627    0.0000 H   0  0  0

+   -5.1737   -0.2603    0.0000 H   0  0  0

+    0.6927    1.7032    0.0000 H   0  0  0

+   -0.6405    2.8017    0.0000 H   0  0  0

+   -4.4918    3.7257    0.0000 H   0  0  0

+   -4.3829   -1.5303    0.0000 H   0  0  0

+   -4.2473   -2.9343    0.0000 H   0  0  0

+   -2.8433   -2.7987    0.0000 H   0  0  0

+   -5.9522    1.9411    0.0000 H   0  0  0

+    1.3403   -0.0641    0.0000 H   0  0  0

+   -1.6917   -3.4887    0.0000 H   0  0  0

+    2.0605   -2.2723    0.0000 H   0  0  0

+    0.5565   -4.0108    0.0000 H   0  0  0

+   11.6909    0.6908    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+ 10 14  1  0

+ 13 15  2  0

+ 14 16  2  0

+  7 10  1  0

+  9 12  1  0

+ 15 16  1  0

+  4 18  1  0

+  6 19  1  0

+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+610-67-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.8786    0.0757   -0.0029 C   0  0  0

+   -0.4700    0.4001   -0.0010 C   0  0  0

+    1.8292    1.0784   -0.0021 C   0  0  0

+    1.2990   -1.3434    0.0003 N   0  3  0

+   -0.8609    1.7314    0.0017 C   0  0  0

+   -1.4069   -0.5844   -0.0023 O   0  0  0

+    1.4371    2.4041    0.0006 C   0  0  0

+    2.4834   -1.6277   -0.0013 O   0  0  0

+    0.4606   -2.2269    0.0047 O   0  5  0

+    0.0932    2.7301    0.0025 C   0  0  0

+   -2.6826    0.0595    0.0003 C   0  0  0

+   -3.7878   -0.9985   -0.0010 C   0  0  0

+    2.8376    0.8364    0.0000 H   0  0  0

+   -1.8686    1.9764    0.0000 H   0  0  0

+    2.1520    3.1553    0.0000 H   0  0  0

+   -0.1985    3.7252    0.0000 H   0  0  0

+   -2.1137    0.9265    0.0000 H   0  0  0

+   -3.4798    0.7227    0.0000 H   0  0  0

+   -4.5049   -0.2494    0.0000 H   0  0  0

+   -4.5369   -1.7156    0.0000 H   0  0  0

+   -3.0707   -1.7476    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  6 11  1  0

+ 11 12  1  0

+  7 10  1  0

+  3 13  1  0

+  5 14  1  0

+  7 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91540-29-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 44                          1 V2000

+    0.0494    1.0694    1.1304 C   0  0  0

+   -0.3078   -0.4232    1.1959 C   0  0  0

+   -0.8624    0.4545    0.1566 N   0  0  0

+    1.3321    1.4603    0.4357 C   0  0  0

+    0.6453   -1.4076    0.5609 C   0  0  0

+   -2.2264    0.7995    0.5791 C   0  0  0

+    2.1508    0.4843   -0.1211 C   0  0  0

+    1.6857    2.7925    0.3581 C   0  0  0

+    1.8051   -0.9569   -0.0592 C   0  0  0

+    0.3565   -2.7570    0.6002 C   0  0  0

+   -3.2329    0.1871   -0.3970 C   0  0  0

+    3.3337    0.8675   -0.7593 C   0  0  0

+    2.8578    3.1638   -0.2751 C   0  0  0

+    2.6735   -1.8847   -0.6409 C   0  0  0

+    1.2208   -3.6690    0.0223 C   0  0  0

+   -4.6535    0.5465    0.0431 C   0  0  0

+    3.6792    2.2001   -0.8323 C   0  0  0

+    2.3773   -3.2303   -0.5973 C   0  0  0

+   -5.6600   -0.0659   -0.9331 C   0  0  0

+   -7.0806    0.2934   -0.4930 C   0  0  0

+   -0.3615    1.9320    0.0000 H   0  0  0

+   -1.0588   -1.0138    0.0000 H   0  0  0

+   -1.7629    1.6350    0.0000 H   0  0  0

+   -2.9154    1.4614    0.0000 H   0  0  0

+    0.9943    3.4519    0.0000 H   0  0  0

+   -0.5633   -3.0154    0.0000 H   0  0  0

+   -3.6965   -0.6483    0.0000 H   0  0  0

+   -2.5439   -0.4748    0.0000 H   0  0  0

+    4.0291    0.2123    0.0000 H   0  0  0

+    3.1210    4.0823    0.0000 H   0  0  0

+    3.5949   -1.6318    0.0000 H   0  0  0

+    1.0078   -4.6004    0.0000 H   0  0  0

+   -4.1899    1.3819    0.0000 H   0  0  0

+   -5.3425    1.2084    0.0000 H   0  0  0

+    4.6103    2.4143    0.0000 H   0  0  0

+    3.1003   -3.8549    0.0000 H   0  0  0

+   -6.1235   -0.9014    0.0000 H   0  0  0

+   -4.9710   -0.7278    0.0000 H   0  0  0

+   -6.8463    1.2197    0.0000 H   0  0  0

+   -8.0069    0.5277    0.0000 H   0  0  0

+   -7.3149   -0.6329    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

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+  7 12  1  0

+  8 13  2  0

+  9 14  1  0

+ 10 15  2  0

+ 11 16  1  0

+ 12 17  2  0

+ 14 18  2  0

+ 16 19  1  0

+ 19 20  1  0

+  2  3  1  0

+  7  9  1  0

+ 13 17  1  0

+ 15 18  1  0

+  1 21  1  0

+  2 22  1  0

+  6 23  1  0

+  6 24  1  0

+  8 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 11 28  1  0

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+ 13 30  1  0

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+ 15 32  1  0

+ 16 33  1  0

+ 16 34  1  0

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+ 18 36  1  0

+ 19 37  1  0

+ 19 38  1  0

+ 20 39  1  0

+ 20 40  1  0

+ 20 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10540-29-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 59                          1 V2000

+   -1.9961    0.1877    0.1689 C   0  0  0

+   -2.4203   -1.0751    0.4208 C   0  0  0

+   -0.5536    0.4610   -0.0131 C   0  0  0

+   -2.9766    1.2917    0.0700 C   0  0  0

+   -1.5312   -2.2160    0.1555 C   0  0  0

+   -3.8029   -1.3095    0.9726 C   0  0  0

+   -0.0402    0.6871   -1.2911 C   0  0  0

+    0.2966    0.4991    1.0937 C   0  0  0

+   -3.2433    2.0935    1.1804 C   0  0  0

+   -3.6342    1.5390   -1.1359 C   0  0  0

+   -0.8589   -2.8436    1.2097 C   0  0  0

+   -1.3579   -2.6832   -1.1515 C   0  0  0

+   -4.7367   -1.7438   -0.1589 C   0  0  0

+    1.3046    0.9414   -1.4567 C   0  0  0

+    1.6398    0.7539    0.9200 C   0  0  0

+   -4.1586    3.1212    1.0816 C   0  0  0

+   -4.5471    2.5696   -1.2215 C   0  0  0

+   -0.0276   -3.9129    0.9527 C   0  0  0

+   -0.5228   -3.7539   -1.3918 C   0  0  0

+    2.1480    0.9727   -0.3540 C   0  0  0

+   -4.8113    3.3575   -0.1150 C   0  0  0

+    0.1428   -4.3659   -0.3442 C   0  0  0

+    3.4728    1.2232   -0.5212 O   0  0  0

+    4.0667    1.1899    0.7781 C   0  0  0

+    5.5669    1.4659    0.6604 C   0  0  0

+    6.2194    0.3419   -0.0244 N   0  0  0

+    6.9125    0.9036   -1.1915 C   0  0  0

+    7.2597   -0.1591    0.8837 C   0  0  0

+   -3.5871   -0.5192    0.0000 H   0  0  0

+   -4.4289   -0.7811    0.0000 H   0  0  0

+   -0.2830    1.4695    0.0000 H   0  0  0

+    0.3915   -0.3146    0.0000 H   0  0  0

+   -2.5342    2.5036    0.0000 H   0  0  0

+   -4.0986    0.8642    0.0000 H   0  0  0

+   -0.2541   -2.2910    0.0000 H   0  0  0

+   -2.0733   -3.0823    0.0000 H   0  0  0

+   -5.0822   -1.0010    0.0000 H   0  0  0

+   -5.4795   -2.0893    0.0000 H   0  0  0

+   -4.3912   -2.4866    0.0000 H   0  0  0

+    1.2130    1.7555    0.0000 H   0  0  0

+    1.8795   -0.0294    0.0000 H   0  0  0

+   -3.6993    3.7995    0.0000 H   0  0  0

+   -5.2563    2.1596    0.0000 H   0  0  0

+    0.6872   -3.5128    0.0000 H   0  0  0

+   -1.1251   -4.3092    0.0000 H   0  0  0

+   -5.3836    3.9436    0.0000 H   0  0  0

+    0.6010   -5.0450    0.0000 H   0  0  0

+    3.6737    0.4711    0.0000 H   0  0  0

+    4.5468    0.5262    0.0000 H   0  0  0

+    6.3178    1.7934    0.0000 H   0  0  0

+    5.3275    2.2493    0.0000 H   0  0  0

+    7.4283    0.2672    0.0000 H   0  0  0

+    7.5489    1.4194    0.0000 H   0  0  0

+    6.3967    1.5400    0.0000 H   0  0  0

+    6.9043   -0.8972    0.0000 H   0  0  0

+    7.9978   -0.5145    0.0000 H   0  0  0

+    7.6151    0.5790    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 24 25  1  0

+ 25 26  1  0

+ 26 27  1  0

+ 26 28  1  0

+ 15 20  1  0

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+ 19 22  2  0

+  6 29  1  0

+  6 30  1  0

+  7 31  1  0

+  8 32  1  0

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+ 27 52  1  0

+ 27 53  1  0

+ 27 54  1  0

+ 28 55  1  0

+ 28 56  1  0

+ 28 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+18031-40-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -1.1688   -0.0481    0.3954 C   0  0  1

+   -0.4305   -1.0863   -0.4582 C   0  0  0

+   -0.6516    1.3432    0.0238 C   0  0  0

+   -2.6472   -0.1260    0.1140 C   0  0  0

+    1.0352   -1.1218   -0.0207 C   0  0  0

+    0.8491    1.3597    0.0477 C   0  0  0

+   -3.1625    0.1169   -1.2812 C   0  0  0

+   -3.4844   -0.4050    1.0822 C   0  0  0

+    1.5948    0.2703    0.0240 C   0  0  0

+    3.0487    0.4290    0.0429 C   0  0  0

+    3.7660   -0.5493    0.0226 O   0  0  0

+   -0.0813    0.0953    0.0000 H   0  0  0

+   -1.4391   -1.5175    0.0000 H   0  0  0

+   -0.2234   -2.1635    0.0000 H   0  0  0

+   -0.5298    2.4333    0.0000 H   0  0  0

+   -1.7187    1.5971    0.0000 H   0  0  0

+    0.8783   -2.2074    0.0000 H   0  0  0

+    2.0944   -1.4068    0.0000 H   0  0  0

+    1.3554    2.3328    0.0000 H   0  0  0

+   -2.6948    1.1091    0.0000 H   0  0  0

+   -4.1547    0.5846    0.0000 H   0  0  0

+   -3.6302   -0.8753    0.0000 H   0  0  0

+   -4.3051    0.3228    0.0000 H   0  0  0

+   -3.7044   -1.4796    0.0000 H   0  0  0

+    3.4907    1.4329    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  2  0

+  6  9  2  0

+  1 12  1  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  3 16  1  0

+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  7 22  1  0

+  8 23  1  0

+  8 24  1  0

+ 10 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+33942-93-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+   -0.6120   -0.0273   -0.0017 C   0  0  0

+   -2.0450   -0.3627   -0.0016 C   0  0  0

+   -0.2331    1.3402    0.0005 C   0  0  0

+    0.2921   -0.9945    0.0017 N   0  0  0

+   -3.0002    0.6747    0.0007 C   0  0  0

+   -2.4691   -1.6933   -0.0034 C   0  0  0

+    1.1180    1.6900    0.0004 C   0  0  0

+   -1.2562    2.3835    0.0032 C   0  0  0

+    1.5959   -0.7310    0.0018 C   0  0  0

+   -2.5661    2.0688    0.0024 C   0  0  0

+   -4.3641    0.3531    0.0008 C   0  0  0

+   -3.8157   -1.9782   -0.0027 C   0  0  0

+    2.0626    0.6583   -0.0021 C   0  0  0

+    2.5558   -1.7616    0.0062 C   0  0  0

+   -4.7548   -0.9546   -0.0013 C   0  0  0

+    3.4456    0.9166   -0.0023 C   0  0  0

+    3.8782   -1.4472    0.0069 C   0  0  0

+    4.3195   -0.1253   -0.0047 C   0  0  0

+    5.8000    0.1561   -0.0049 C   0  0  0

+   -1.7659   -2.4707    0.0000 H   0  0  0

+    1.4158    2.6951    0.0000 H   0  0  0

+   -0.9668    3.3910    0.0000 H   0  0  0

+   -3.2824    2.8341    0.0000 H   0  0  0

+   -5.0832    1.1158    0.0000 H   0  0  0

+   -4.1354   -2.9765    0.0000 H   0  0  0

+    2.2523   -2.7650    0.0000 H   0  0  0

+   -5.7764   -1.1895    0.0000 H   0  0  0

+    3.7992    1.9034    0.0000 H   0  0  0

+    4.5858   -2.2206    0.0000 H   0  0  0

+    5.9957   -0.8737    0.0000 H   0  0  0

+    6.8298    0.3518    0.0000 H   0  0  0

+    5.6043    1.1859    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 19 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+920-66-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    1.2492   -0.1056   -0.0583 C   0  0  0

+    0.0000    0.5725   -0.6245 C   0  0  0

+    1.2492    0.0065    1.3362 F   0  0  0

+    1.2492   -1.4577   -0.4175 F   0  0  0

+    2.3915    0.5144   -0.5760 F   0  0  0

+   -1.2492   -0.1056   -0.0583 C   0  0  0

+    0.0000    1.9536   -0.2576 O   0  0  0

+   -2.3915    0.5144   -0.5760 F   0  0  0

+   -1.2492   -1.4577   -0.4175 F   0  0  0

+   -1.2492    0.0065    1.3362 F   0  0  0

+    0.0000   -0.4416    0.0000 H   0  0  0

+    0.0000    2.9677    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

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+  6  8  1  0

+  6  9  1  0

+  6 10  1  0

+  2 11  1  0

+  7 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+22349-59-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.4166   -0.3938   -0.0021 C   0  0  0

+   -1.0372   -0.2061   -0.0014 C   0  0  0

+    1.2483    0.7486   -0.0006 C   0  0  0

+    0.9896   -1.6669    0.0014 C   0  0  0

+   -1.5515    1.1100    0.0009 C   0  0  0

+   -1.9147   -1.2920   -0.0034 C   0  0  0

+    0.6715    2.0400    0.0022 C   0  0  0

+    2.6403    0.5806   -0.0013 C   0  0  0

+    2.3491   -1.7973    0.0011 C   0  0  0

+    0.1118   -2.8919    0.0061 C   0  0  0

+   -0.6657    2.2126    0.0019 C   0  0  0

+   -2.9406    1.3010    0.0016 C   0  0  0

+   -3.2628   -1.0729   -0.0031 C   0  0  0

+    3.1706   -0.6761   -0.0034 C   0  0  0

+    3.5473    1.7841   -0.0001 C   0  0  0

+   -3.7726    0.2202    0.0001 C   0  0  0

+   -1.5401   -2.2722    0.0000 H   0  0  0

+    1.2978    2.8820    0.0000 H   0  0  0

+    2.7783   -2.7548    0.0000 H   0  0  0

+   -0.7412   -2.2807    0.0000 H   0  0  0

+   -0.4994   -3.7449    0.0000 H   0  0  0

+    0.9648   -3.5031    0.0000 H   0  0  0

+   -1.0577    3.1860    0.0000 H   0  0  0

+   -3.3386    2.2719    0.0000 H   0  0  0

+   -3.9211   -1.8900    0.0000 H   0  0  0

+    4.2128   -0.7981    0.0000 H   0  0  0

+    4.3853    1.1525    0.0000 H   0  0  0

+    4.1789    2.6221    0.0000 H   0  0  0

+    2.7093    2.4157    0.0000 H   0  0  0

+   -4.8116    0.3669    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+ 12 16  2  0

+  7 11  2  0

+  9 14  1  0

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+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+590-86-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.1489   -0.5443   -0.4817 C   0  0  0

+   -1.0372   -0.0372    0.3410 C   0  0  0

+    1.3548    0.3172   -0.2082 C   0  0  0

+   -1.3457    1.4101   -0.0476 C   0  0  0

+   -2.2615   -0.9118    0.0634 C   0  0  0

+    2.3575   -0.1756    0.2501 O   0  0  0

+   -0.4650   -1.4689    0.0000 H   0  0  0

+    0.9470   -1.3156    0.0000 H   0  0  0

+   -0.1801    0.6679    0.0000 H   0  0  0

+    1.2642    1.4234    0.0000 H   0  0  0

+   -0.2602    1.6415    0.0000 H   0  0  0

+   -1.5771    2.4956    0.0000 H   0  0  0

+   -2.4312    1.1787    0.0000 H   0  0  0

+   -2.9066   -0.0087    0.0000 H   0  0  0

+   -3.1646   -1.5569    0.0000 H   0  0  0

+   -1.6164   -1.8149    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  5 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+189-55-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 43                          1 V2000

+    0.7023   -0.4536   -0.0018 C   0  0  0

+   -0.7023   -0.4536   -0.0017 C   0  0  0

+    1.3981    0.7695   -0.0008 C   0  0  0

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+   -1.3981    0.7695   -0.0004 C   0  0  0

+   -1.4288   -1.7244   -0.0023 C   0  0  0

+    2.8611    0.7369   -0.0009 C   0  0  0

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+    0.6744   -2.9783    0.0078 C   0  0  0

+   -2.8611    0.7369   -0.0002 C   0  0  0

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+    5.6325    0.6441   -0.0012 C   0  0  0

+   -5.6325    0.6441    0.0003 C   0  0  0

+    1.2020    2.8917    0.0000 H   0  0  0

+    3.3358   -2.6343    0.0000 H   0  0  0

+    1.1929   -3.8953    0.0000 H   0  0  0

+   -1.2020    2.8917    0.0000 H   0  0  0

+   -3.3358   -2.6343    0.0000 H   0  0  0

+   -1.1929   -3.8954    0.0000 H   0  0  0

+    3.1140    2.8533    0.0000 H   0  0  0

+   -3.1140    2.8533    0.0000 H   0  0  0

+    5.4571   -1.4459    0.0000 H   0  0  0

+    5.5246    2.7617    0.0000 H   0  0  0

+   -5.4571   -1.4459    0.0000 H   0  0  0

+   -5.5246    2.7617    0.0000 H   0  0  0

+    6.6858    0.6252    0.0000 H   0  0  0

+   -6.6858    0.6252    0.0000 H   0  0  0

+  1  2  2  0

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+ 16 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+ 23 37  1  0

+ 24 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1488-25-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 14                          1 V2000

+   -0.9268    0.7700    0.4631 C   0  0  0

+   -0.9269   -0.7700    0.4631 C   0  0  0

+   -1.3544    0.0000   -0.6622 O   0  0  0

+    0.3784    1.4571    0.1271 C   0  0  0

+    0.3783   -1.4572    0.1270 C   0  0  0

+    1.4507    0.7309   -0.1491 C   0  0  0

+    1.4507   -0.7309   -0.1491 C   0  0  0

+   -1.6496    1.5092    0.0000 H   0  0  0

+   -1.6498   -1.5091    0.0000 H   0  0  0

+    0.4356    2.4894    0.0000 H   0  0  0

+    0.4355   -2.4895    0.0000 H   0  0  0

+    2.3640    1.2154    0.0000 H   0  0  0

+    2.3640   -1.2154    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  4  6  2  0

+  5  7  2  0

+  2  3  1  0

+  6  7  1  0

+  1  8  1  0

+  2  9  1  0

+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1874-24-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.2273    0.0836   -0.0039 C   0  0  0

+   -1.3648   -0.6427   -0.0036 O   0  0  0

+   -0.5792    1.4180   -0.0010 C   0  0  0

+    1.0910   -0.4313   -0.0015 C   0  0  0

+   -2.4207    0.1824   -0.0005 C   0  0  0

+   -1.9814    1.4608    0.0011 C   0  0  0

+    2.1509    0.4168   -0.0021 C   0  0  0

+   -3.8400   -0.2385    0.0012 N   0  3  0

+    3.4670   -0.0972    0.0003 C   0  0  0

+   -4.7237    0.5997    0.0039 O   0  0  0

+   -4.1240   -1.4229   -0.0001 O   0  5  0

+    4.5211    0.7463   -0.0004 O   0  0  0

+    3.6504   -1.3004    0.0030 O   0  0  0

+    5.6983   -0.0638    0.0025 C   0  0  0

+    0.0531    2.2132    0.0000 H   0  0  0

+    1.2441   -1.4357    0.0000 H   0  0  0

+   -2.5589    2.2966    0.0000 H   0  0  0

+    1.9978    1.4212    0.0000 H   0  0  0

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+  1  2  1  0

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+  8 11  1  0

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+  9 13  2  0

+ 12 14  1  0

+  5  6  2  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+ 14 19  1  0

+ 14 20  1  0

+ 14 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+41830-80-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 39                          1 V2000

+   -5.1355    0.0077   -0.0794 C   0  0  0

+   -6.2583    0.9244   -0.3233 C   0  0  0

+   -3.9456    0.5098    0.4891 C   0  0  0

+   -5.2585   -1.2803   -0.3921 N   0  0  0

+   -6.1176    2.2871    0.0182 C   0  0  0

+   -7.4545    0.4726   -0.8833 C   0  0  0

+   -2.9004   -0.3202    0.7210 O   0  0  0

+   -3.8282    1.8548    0.8173 C   0  0  0

+   -4.2590   -2.1252   -0.1809 C   0  0  0

+   -4.8598    2.7474    0.6044 C   0  0  0

+   -7.1798    3.1688   -0.2099 C   0  0  0

+   -8.4829    1.3632   -1.0955 C   0  0  0

+   -3.0082   -1.6308    0.4040 C   0  0  0

+   -4.3899   -3.4962   -0.5141 C   0  0  0

+   -4.7031    4.0773    0.9453 N   0  0  0

+   -8.3402    2.7040   -0.7597 C   0  0  0

+   -1.9763   -2.4884    0.6257 C   0  0  0

+   -3.3631   -4.3449   -0.2934 C   0  0  0

+   -2.1123   -3.8531    0.2870 C   0  0  0

+   -1.1082   -4.6912    0.5015 N   0  0  0

+   11.8046    0.5219   -0.1256 Cl  0  0  0

+   10.5672    1.5323   -0.3945 O   0  0  0

+   12.8440    1.2124    0.4240 O   0  0  0

+   11.4096   -0.4627    0.7309 O   0  0  0

+   12.2018   -0.0344   -1.3055 O   0  0  0

+   -7.6307   -0.5164    0.0000 H   0  0  0

+   -2.8973    2.2323    0.0000 H   0  0  0

+   -7.0238    4.1611    0.0000 H   0  0  0

+   -9.4174    0.9948    0.0000 H   0  0  0

+   -5.3181   -3.8804    0.0000 H   0  0  0

+   -3.7803    4.4743    0.0000 H   0  0  0

+   -5.5083    4.6779    0.0000 H   0  0  0

+   -9.1412    3.3103    0.0000 H   0  0  0

+   -1.0468   -2.1074    0.0000 H   0  0  0

+   -3.5212   -5.3369    0.0000 H   0  0  0

+   -0.3370   -5.3349    0.0000 H   0  0  0

+    9.7891    2.1676    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 21 22  1  0

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+  8 10  1  0

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+ 18 19  1  0

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+ 11 28  1  0

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+ 14 30  1  0

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+ 15 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 20 36  1  0

+ 22 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+606-22-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    1.2019   -0.3759    0.0235 C   0  0  0

+   -0.0001    0.3203   -0.0006 C   0  0  0

+    2.4849    0.3618    0.0524 N   0  3  0

+    1.1983   -1.7567    0.0261 C   0  0  0

+   -1.2017   -0.3758   -0.0277 C   0  0  0

+   -0.0003    1.7170    0.0021 N   0  0  0

+    3.3322    0.1435   -0.7950 O   0  0  0

+    2.6934    1.1871    0.9236 O   0  5  0

+   -0.0001   -2.4467    0.0048 C   0  0  0

+   -2.4849    0.3617   -0.0529 N   0  3  0

+   -1.1980   -1.7570   -0.0307 C   0  0  0

+   -3.3307    0.1414    0.7953 O   0  0  0

+   -2.6949    1.1890   -0.9218 O   0  5  0

+    2.0951   -2.2768    0.0000 H   0  0  0

+    0.8974    2.2355    0.0000 H   0  0  0

+   -0.8982    2.2352    0.0000 H   0  0  0

+   -0.0001   -3.4834    0.0000 H   0  0  0

+   -2.0948   -2.2771    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  9 11  2  0

+  4 14  1  0

+  6 15  1  0

+  6 16  1  0

+  9 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+76-44-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+    0.9939   -2.0655    1.6636 Cl  0  0  0

+    0.3609   -0.8307    0.5123 C   0  0  0

+    1.1452   -0.6661   -0.8266 C   0  0  0

+   -1.0953   -1.0578   -0.0353 C   0  0  0

+    0.2448    0.6018    1.0457 C   0  0  0

+    0.1511    0.1016   -1.7421 C   0  0  0

+    2.2696    0.3537   -0.5858 C   0  0  0

+   -1.2057   -2.4856   -1.1308 Cl  0  0  0

+   -2.3259   -1.1175    1.2811 Cl  0  0  0

+   -1.1151    0.3046   -0.8189 C   0  0  0

+    1.0921    1.2463    2.4170 Cl  0  0  0

+   -0.6092    1.2625    0.2850 C   0  0  0

+    0.7637    1.4563   -1.9727 C   0  0  0

+    3.8232   -0.3031   -1.2228 Cl  0  0  0

+    1.8964    1.5928   -1.3539 C   0  0  0

+   -2.6613    0.7463   -1.6344 Cl  0  0  0

+   -1.0755    2.9224    0.4870 Cl  0  0  0

+    1.6096   -1.5764    0.0000 H   0  0  0

+   -0.2546   -0.8363    0.0000 H   0  0  0

+    3.0300    1.0365    0.0000 H   0  0  0

+    0.1592    2.2802    0.0000 H   0  0  0

+    2.4557    2.4481    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  1  0

+  4  2  1  0

+  5  2  1  0

+  6  3  1  0

+  7  3  1  0

+  8  4  1  0

+  9  4  1  0

+ 10  4  1  0

+ 11  5  1  0

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+ 16 10  1  0

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+  6 10  1  0

+ 10 12  1  0

+ 13 15  2  0

+  3 18  1  0

+  6 19  1  0

+  7 20  1  0

+ 13 21  1  0

+ 15 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5557-27-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 38                          1 V2000

+    1.5023    0.6316   -0.2337 C   0  0  0

+    1.4595   -0.7644   -0.1211 C   0  0  0

+    0.4507    1.3790   -0.5877 O   0  0  0

+    2.7189    1.2747    0.0316 C   0  0  0

+    0.1670   -1.4424   -0.3629 C   0  0  0

+    2.6003   -1.4988    0.2161 C   0  0  0

+   -0.7626    0.8451   -0.4143 C   0  0  0

+    3.8386    0.5447    0.3772 C   0  0  0

+    2.7973    2.6305   -0.0525 O   0  0  0

+   -0.9989   -0.5366   -0.3329 C   0  0  0

+    0.0730   -2.6393   -0.5682 O   0  0  0

+    3.7899   -0.8363    0.4675 C   0  0  0

+    2.5420   -2.8529    0.2969 O   0  0  0

+   -1.8573    1.7036   -0.3120 C   0  0  0

+    4.1434    2.9870    0.2685 C   0  0  0

+   -2.2978   -1.0450   -0.2172 C   0  0  0

+   -3.1379    1.1997   -0.1692 C   0  0  0

+   -3.3665   -0.1713   -0.1300 C   0  0  0

+   -2.5071   -2.3853   -0.1913 O   0  0  0

+   -4.1860    2.0558   -0.0659 O   0  0  0

+   -2.3305   -2.8047    1.1633 C   0  0  0

+   -4.3621    2.3271    1.3260 C   0  0  0

+    4.7498    1.0178    0.0000 H   0  0  0

+    4.6657   -1.3720    0.0000 H   0  0  0

+    2.4978   -3.8786    0.0000 H   0  0  0

+   -1.7089    2.7195    0.0000 H   0  0  0

+    4.4062    1.9946    0.0000 H   0  0  0

+    5.1358    3.2498    0.0000 H   0  0  0

+    3.8806    3.9794    0.0000 H   0  0  0

+   -4.3273   -0.5331    0.0000 H   0  0  0

+   -3.2767   -3.2031    0.0000 H   0  0  0

+   -1.9321   -3.7509    0.0000 H   0  0  0

+   -1.3843   -2.4063    0.0000 H   0  0  0

+   -3.5010    2.8861    0.0000 H   0  0  0

+   -4.9211    3.1882    0.0000 H   0  0  0

+   -5.2232    1.7681    0.0000 H   0  0  0

+  1  2  2  0

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+ 21 31  1  0

+ 21 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+ 22 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+548-39-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+    0.3417   -0.0019   -0.0019 C   0  0  0

+   -0.9553   -0.5561   -0.0011 C   0  0  0

+    0.5120    1.4012   -0.0006 C   0  0  0

+    1.4705   -0.8512    0.0019 C   0  0  0

+   -2.1151    0.3478    0.0007 C   0  0  0

+   -1.1083   -1.9392   -0.0024 C   0  0  0

+   -0.6614    2.2700    0.0006 C   0  0  0

+    1.8039    1.9294   -0.0009 C   0  0  0

+    1.2802   -2.2438    0.0064 C   0  0  0

+    2.7565   -0.2824    0.0015 C   0  0  0

+   -1.9087    1.7464    0.0014 C   0  0  0

+   -3.2475   -0.1060    0.0010 O   0  0  0

+    0.0063   -2.7652   -0.0044 C   0  0  0

+    2.9042    1.0862   -0.0025 C   0  0  0

+   -2.0711   -2.3593    0.0000 H   0  0  0

+   -0.5357    3.3129    0.0000 H   0  0  0

+    1.9431    2.9706    0.0000 H   0  0  0

+    2.1107   -2.8871    0.0000 H   0  0  0

+    3.6047   -0.9021    0.0000 H   0  0  0

+   -2.7386    2.3904    0.0000 H   0  0  0

+   -0.1243   -3.8075    0.0000 H   0  0  0

+    3.8698    1.4998    0.0000 H   0  0  0

+  1  2  2  0

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+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1838-94-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.1852   -0.0219   -0.5731 C   0  0  0

+   -2.1069    0.3270    0.2899 C   0  0  0

+    0.2295   -0.2580   -0.1106 C   0  0  0

+    0.5879   -1.7092    0.2156 C   0  0  0

+    1.3279    0.6342   -0.6921 C   0  0  0

+    0.8608    0.7716    0.6533 O   0  0  0

+   -1.4415   -0.9715    0.0000 H   0  0  0

+   -2.2653    1.2977    0.0000 H   0  0  0

+   -2.8684   -0.2955    0.0000 H   0  0  0

+   -0.3670   -1.9450    0.0000 H   0  0  0

+    0.8237   -2.6641    0.0000 H   0  0  0

+    1.5428   -1.4734    0.0000 H   0  0  0

+    2.0879    0.0098    0.0000 H   0  0  0

+    1.7881    1.5034    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

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+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3081-14-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 58                          1 V2000

+   -1.3954    1.3435   -0.0205 C   0  0  0

+   -2.7949    1.3485   -0.0577 N   0  0  0

+   -0.6955    2.5416   -0.0685 C   0  0  0

+   -0.7075    0.1405    0.0701 C   0  0  0

+   -3.5005    0.7048   -1.1685 C   0  0  0

+    0.6852    2.5367   -0.0314 C   0  0  0

+    0.6727    0.1356    0.1071 C   0  0  0

+   -4.7500   -0.0013   -0.6383 C   0  0  0

+   -3.9097    1.7634   -2.1946 C   0  0  0

+    1.3731    1.3337    0.0539 C   0  0  0

+   -4.3408   -1.0599    0.3877 C   0  0  0

+    2.7726    1.3288    0.0914 N   0  0  0

+   -5.5903   -1.7660    0.9180 C   0  0  0

+    3.4735    0.6536    1.1864 C   0  0  0

+   -6.3272   -2.4383   -0.2422 C   0  0  0

+   -5.1812   -2.8246    1.9440 C   0  0  0

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+    4.2871   -2.3638    0.0000 H   0  0  0

+    4.9018   -3.6927    0.0000 H   0  0  0

+    6.2307   -3.0780    0.0000 H   0  0  0

+  1  2  1  0

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+ 21 54  1  0

+ 21 55  1  0

+ 22 56  1  0

+ 22 57  1  0

+ 22 58  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+161697-01-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+    0.3130    0.3727   -0.1200 C   0  0  0

+    0.0940   -1.0287   -0.1106 C   0  0  0

+   -0.7319    1.2040   -0.2092 N   0  0  0

+    1.6250    0.8659   -0.0411 C   0  0  0

+   -1.1542   -1.5012   -0.1911 N   0  0  0

+    1.1933   -1.9017   -0.0172 C   0  0  0

+   -1.9486    0.7143   -0.2872 C   0  0  0

+    2.6791   -0.0168    0.0441 C   0  0  0

+    1.8786    2.3514   -0.0491 C   0  0  0

+   -2.1635   -0.6649   -0.2780 C   0  0  0

+    2.4531   -1.3998    0.0632 C   0  0  0

+   -3.1244    1.6515   -0.3878 C   0  0  0

+    3.9833    0.4707    0.1221 N   0  0  0

+   -3.5692   -1.2005   -0.3686 C   0  0  0

+   -3.1275    2.5967    0.8153 C   0  0  0

+    5.1096   -0.4617    0.2129 C   0  0  0

+   -3.8589   -2.0810    0.8486 C   0  0  0

+    1.0412   -2.9361    0.0000 H   0  0  0

+    2.9093    2.1754    0.0000 H   0  0  0

+    2.0546    3.3821    0.0000 H   0  0  0

+    0.8479    2.5274    0.0000 H   0  0  0

+    3.2682   -2.0547    0.0000 H   0  0  0

+   -4.1443    1.8818    0.0000 H   0  0  0

+   -3.5769    0.7089    0.0000 H   0  0  0

+    4.1570    1.5017    0.0000 H   0  0  0

+   -3.7117   -0.1647    0.0000 H   0  0  0

+   -4.6105   -1.1059    0.0000 H   0  0  0

+   -2.0819    2.6001    0.0000 H   0  0  0

+   -3.1309    3.6423    0.0000 H   0  0  0

+   -4.1731    2.5933    0.0000 H   0  0  0

+    4.4429   -1.2671    0.0000 H   0  0  0

+    5.9150   -1.1284    0.0000 H   0  0  0

+    5.7763    0.3437    0.0000 H   0  0  0

+   -4.8521   -1.7542    0.0000 H   0  0  0

+   -4.1857   -3.0742    0.0000 H   0  0  0

+   -2.8657   -2.4078    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+  8 13  1  0

+ 10 14  1  0

+ 12 15  1  0

+ 13 16  1  0

+ 14 17  1  0

+  7 10  1  0

+  8 11  1  0

+  6 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+94-52-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -1.2062    0.6122   -0.0026 C   0  0  0

+   -1.6286   -0.7278   -0.0018 C   0  0  0

+    0.1608    0.9021   -0.0019 C   0  0  0

+   -2.3262    1.3799    0.0015 N   0  0  0

+   -0.6877   -1.7487    0.0004 C   0  0  0

+   -3.0087   -0.6923   -0.0027 N   0  0  0

+    1.0723   -0.1154   -0.0005 C   0  0  0

+   -3.3797    0.6165    0.0047 C   0  0  0

+    0.6556   -1.4391    0.0017 C   0  0  0

+    2.5191    0.1972    0.0002 N   0  3  0

+    3.3372   -0.7052    0.0014 O   0  0  0

+    2.8917    1.3568   -0.0005 O   0  5  0

+    0.4818    1.8849    0.0000 H   0  0  0

+   -0.9931   -2.7365    0.0000 H   0  0  0

+   -3.6427   -1.5090    0.0000 H   0  0  0

+   -4.3565    0.9552    0.0000 H   0  0  0

+    1.3574   -2.1983    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  7 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+  6  8  1  0

+  7  9  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+79-20-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.4702   -0.0035   -0.0014 C   0  0  0

+   -0.6829    0.6836    0.0008 O   0  0  0

+    1.7856    0.7319    0.0000 C   0  0  0

+    0.4536   -1.2116    0.0005 O   0  0  0

+   -1.9502   -0.0250   -0.0005 C   0  0  0

+    2.2969   -0.1827    0.0000 H   0  0  0

+    2.7002    1.2432    0.0000 H   0  0  0

+    1.2743    1.6465    0.0000 H   0  0  0

+   -2.4616    0.8896    0.0000 H   0  0  0

+   -2.8648   -0.5364    0.0000 H   0  0  0

+   -1.4388   -0.9396    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+99-07-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.6455    0.1113   -0.0032 C   0  0  0

+   -0.3781   -0.8266   -0.0028 C   0  0  0

+    0.3427    1.4672   -0.0009 C   0  0  0

+    1.9778   -0.3077   -0.0001 N   0  0  0

+   -1.6988   -0.4069   -0.0001 C   0  0  0

+   -0.9753    1.8814    0.0018 C   0  0  0

+    3.0572    0.6828   -0.0005 C   0  0  0

+    2.2960   -1.7378    0.0036 C   0  0  0

+   -1.9953    0.9492    0.0022 C   0  0  0

+   -2.7031   -1.3223   -0.0001 O   0  0  0

+   -0.1539   -1.8433    0.0000 H   0  0  0

+    1.1095    2.1716    0.0000 H   0  0  0

+   -1.2005    2.8979    0.0000 H   0  0  0

+    3.7611   -0.0843    0.0000 H   0  0  0

+    3.8243    1.3867    0.0000 H   0  0  0

+    2.3533    1.4499    0.0000 H   0  0  0

+    1.2797   -1.9639    0.0000 H   0  0  0

+    2.5221   -2.7541    0.0000 H   0  0  0

+    3.3123   -1.5117    0.0000 H   0  0  0

+   -2.9876    1.2644    0.0000 H   0  0  0

+   -3.4726   -2.0237    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  1  0

+  6  9  2  0

+  2 11  1  0

+  3 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-64-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+   -0.0355    0.0000    0.0000 C   0  0  0

+   -0.5455   -1.4422    0.0297 C   0  0  0

+   -0.5455    0.6953   -1.2638 C   0  0  0

+   -0.5455    0.7468    1.2341 C   0  0  0

+    1.4335    0.0000    0.0000 N   0  0  0

+   -1.3846   -1.1455    0.0000 H   0  0  0

+   -0.8422   -2.2813    0.0000 H   0  0  0

+    0.2936   -1.7389    0.0000 H   0  0  0

+    0.1721    1.2217    0.0000 H   0  0  0

+   -1.0719    1.4129    0.0000 H   0  0  0

+   -1.2631    0.1689    0.0000 H   0  0  0

+    0.1895    1.2487    0.0000 H   0  0  0

+   -1.0474    1.4818    0.0000 H   0  0  0

+   -1.2805    0.2449    0.0000 H   0  0  0

+    1.8785   -0.7708    0.0000 H   0  0  0

+    1.8785    0.7708    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+124-40-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.0000   -0.5538    0.0000 N   0  0  0

+   -1.1786    0.3230    0.0000 C   0  0  0

+    1.1786    0.3230    0.0000 C   0  0  0

+    0.0000   -1.6555    0.0000 H   0  0  0

+   -0.5210    1.2069    0.0000 H   0  0  0

+   -2.0625    0.9806    0.0000 H   0  0  0

+   -1.8362   -0.5609    0.0000 H   0  0  0

+    1.8362   -0.5609    0.0000 H   0  0  0

+    2.0625    0.9806    0.0000 H   0  0  0

+    0.5210    1.2069    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+622-79-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.4698   -0.2706   -0.4191 C   0  0  0

+    1.3578   -1.2384    0.0125 C   0  0  0

+    0.8517    1.0576   -0.4402 C   0  0  0

+   -0.9123   -0.6645   -0.8726 C   0  0  0

+    2.6273   -0.8778    0.4230 C   0  0  0

+    2.1216    1.4183   -0.0297 C   0  0  0

+   -1.8263   -0.6437    0.2722 N   0  0  0

+    3.0093    0.4508    0.4018 C   0  0  0

+   -2.7218    0.0356    0.2641 N   0  3  0

+   -3.6173    0.7148    0.2560 N   0  5  0

+    1.0889   -2.1885    0.0000 H   0  0  0

+    0.1546    1.7570    0.0000 H   0  0  0

+   -1.3384   -1.5553    0.0000 H   0  0  0

+   -0.2753   -1.4190    0.0000 H   0  0  0

+    3.3244   -1.5771    0.0000 H   0  0  0

+    2.3905    2.3684    0.0000 H   0  0  0

+    3.9705    0.6771    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  2  0

+  9 10  2  0

+  6  8  2  0

+  2 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  8 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1845-30-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    0.9237    0.6972   -0.3844 C   0  0  0

+   -0.3939    1.2516    0.1832 C   0  0  1

+    0.9740   -0.1902    0.8738 C   0  0  1

+    0.7518   -0.0884   -1.6860 C   0  0  0

+    2.0485    1.7320   -0.4541 C   0  0  0

+   -1.5144    0.2609   -0.0633 C   0  0  0

+    0.1971    0.9333    1.5764 C   0  0  0

+    0.0946   -1.4257    0.6571 C   0  0  1

+   -1.2708   -1.0076    0.1697 C   0  0  0

+   -2.8623    0.7169   -0.5597 C   0  0  0

+    0.7049   -2.2807   -0.3118 O   0  0  0

+   -0.5635    2.2836    0.0000 H   0  0  0

+    1.9788   -0.4802    0.0000 H   0  0  0

+   -0.2699    0.1352    0.0000 H   0  0  0

+    0.5282   -1.1101    0.0000 H   0  0  0

+    1.7735   -0.3120    0.0000 H   0  0  0

+    2.7566    0.9623    0.0000 H   0  0  0

+    2.8182    2.4401    0.0000 H   0  0  0

+    1.3404    2.5017    0.0000 H   0  0  0

+    1.2133    1.1805    0.0000 H   0  0  0

+    0.3303    1.9706    0.0000 H   0  0  0

+   -0.5165   -2.2744    0.0000 H   0  0  0

+   -2.0490   -1.7064    0.0000 H   0  0  0

+   -2.5271    1.7076    0.0000 H   0  0  0

+   -3.8530    1.0521    0.0000 H   0  0  0

+   -3.1975   -0.2738    0.0000 H   0  0  0

+    1.3125   -3.1319    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  6  9  2  0

+  6 10  1  0

+  8 11  1  0

+  3  7  1  0

+  8  9  1  0

+  2 12  1  0

+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  5 18  1  0

+  5 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+150-68-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -2.3918   -0.2271   -0.0448 C   0  0  0

+   -3.7110    0.0295    0.0564 N   0  0  0

+   -1.5116    0.7904   -0.1256 N   0  0  0

+   -1.9953   -1.3764   -0.0582 O   0  0  0

+   -4.6677   -1.0765    0.1443 C   0  0  0

+   -4.1883    1.4144    0.0787 C   0  0  0

+   -0.1365    0.5316   -0.0807 C   0  0  0

+    0.7675    1.5839   -0.0157 C   0  0  0

+    0.3256   -0.7775   -0.0955 C   0  0  0

+    2.1234    1.3259    0.0284 C   0  0  0

+    1.6829   -1.0301   -0.0512 C   0  0  0

+    2.5817    0.0201    0.0078 C   0  0  0

+    4.2869   -0.3007    0.0634 Cl  0  0  0

+   -1.8536    1.7703    0.0000 H   0  0  0

+   -5.4527   -0.3975    0.0000 H   0  0  0

+   -5.3467   -1.8615    0.0000 H   0  0  0

+   -3.8827   -1.7555    0.0000 H   0  0  0

+   -3.2070    1.7526    0.0000 H   0  0  0

+   -4.5265    2.3957    0.0000 H   0  0  0

+   -5.1696    1.0762    0.0000 H   0  0  0

+    0.4248    2.5636    0.0000 H   0  0  0

+   -0.3492   -1.5662    0.0000 H   0  0  0

+    2.8005    2.1126    0.0000 H   0  0  0

+    2.0285   -2.0088    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  7  8  1  0

+  7  9  2  0

+  8 10  2  0

+  9 11  1  0

+ 10 12  1  0

+ 12 13  1  0

+ 11 12  2  0

+  3 14  1  0

+  5 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+  6 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78-40-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    0.0016   -0.3481   -0.1760 P   0  0  0

+   -1.3134   -0.5856    0.7220 O   0  0  0

+    0.0070    1.1634   -0.7304 O   0  0  0

+    1.3157   -0.5955    0.7208 O   0  0  0

+   -0.0025   -1.2918   -1.3161 O   0  0  0

+   -2.4265   -0.6098   -0.1738 C   0  0  0

+   -0.0131    2.0223    0.4114 C   0  0  0

+    2.4314   -0.5937   -0.1721 C   0  0  0

+   -3.7152   -0.8333    0.6199 C   0  0  0

+   -0.0091    3.4817   -0.0480 C   0  0  0

+    3.7193   -0.8252    0.6206 C   0  0  0

+   -1.9981    0.2729    0.0000 H   0  0  0

+   -3.0166    0.1741    0.0000 H   0  0  0

+   -0.8657    2.5078    0.0000 H   0  0  0

+   -0.8555    1.5193    0.0000 H   0  0  0

+    3.0186    0.1923    0.0000 H   0  0  0

+    1.9911    0.2831    0.0000 H   0  0  0

+   -3.8829    0.1334    0.0000 H   0  0  0

+   -4.6819   -1.0010    0.0000 H   0  0  0

+   -3.5475   -1.8000    0.0000 H   0  0  0

+    0.9721    3.4790    0.0000 H   0  0  0

+   -0.0064    4.4629    0.0000 H   0  0  0

+   -0.9903    3.4844    0.0000 H   0  0  0

+    3.5457   -1.7909    0.0000 H   0  0  0

+    4.6850   -0.9988    0.0000 H   0  0  0

+    3.8929    0.1405    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  1  0

+  7 10  1  0

+  8 11  1  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1124-33-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.6201    0.0001   -0.0009 C   0  0  0

+   -2.1001    0.0000   -0.0007 N   0  3  0

+    0.0893    1.1912    0.0010 C   0  0  0

+    0.0896   -1.1914    0.0030 C   0  0  0

+   -2.7091   -1.0548   -0.0023 O   0  0  0

+   -2.7091    1.0548    0.0010 O   0  5  0

+    1.4708    1.1526    0.0007 C   0  0  0

+    1.4706   -1.1527    0.0027 C   0  0  0

+    2.1136    0.0001   -0.0012 N   0  3  0

+    3.5296    0.0001   -0.0019 O   0  5  0

+   -0.4101    2.0993    0.0000 H   0  0  0

+   -0.4098   -2.0995    0.0000 H   0  0  0

+    2.0080    2.0388    0.0000 H   0  0  0

+    2.0079   -2.0389    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  7  9  2  0

+  9 10  1  0

+  8  9  1  0

+  3 11  1  0

+  4 12  1  0

+  7 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+93-72-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    0.5722    0.2298   -0.6465 C   0  0  0

+    0.1168    1.4511   -0.1694 C   0  0  0

+   -0.2922   -0.8528   -0.7129 C   0  0  0

+    1.8624    0.0965   -1.0536 O   0  0  0

+   -1.1973    1.5864    0.2389 C   0  0  0

+    1.1966    2.8077   -0.0847 Cl  0  0  0

+   -1.6054   -0.7137   -0.3038 C   0  0  0

+    2.6566   -0.0342    0.1271 C   0  0  0

+   -2.0580    0.5056    0.1720 C   0  0  0

+   -2.6879   -2.0684   -0.3865 Cl  0  0  0

+    2.8282   -1.4943    0.4581 C   0  0  0

+    4.0289    0.6000   -0.1086 C   0  0  0

+   -3.7074    0.6779    0.6852 Cl  0  0  0

+    3.5431   -1.8592    1.5339 O   0  0  0

+    2.3223   -2.3367   -0.2451 O   0  0  0

+    0.0897   -1.7670    0.0000 H   0  0  0

+   -1.5812    2.4998    0.0000 H   0  0  0

+    2.5233    0.9476    0.0000 H   0  0  0

+    4.4445   -0.2994    0.0000 H   0  0  0

+    4.9283    1.0156    0.0000 H   0  0  0

+    3.6133    1.4994    0.0000 H   0  0  0

+    4.4256   -2.3096    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  7 10  1  0

+  8 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 11 14  1  0

+ 11 15  2  0

+  7  9  1  0

+  3 16  1  0

+  5 17  1  0

+  8 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 14 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+10567-95-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 38                          1 V2000

+   -0.2069   -0.3423   -0.0022 C   0  0  0

+   -1.6226   -0.7446   -0.0018 C   0  0  0

+    0.1073    1.0416   -0.0008 C   0  0  0

+    0.7417   -1.2659    0.0016 N   0  0  0

+   -2.6254    0.2467    0.0001 C   0  0  0

+   -1.9836   -2.0937   -0.0028 C   0  0  0

+    1.4405    1.4544   -0.0011 C   0  0  0

+   -0.9637    2.0356    0.0015 C   0  0  0

+    2.0317   -0.9413    0.0014 C   0  0  0

+   -2.2573    1.6597    0.0020 C   0  0  0

+   -3.9727   -0.1387    0.0005 C   0  0  0

+   -3.3154   -2.4416   -0.0019 C   0  0  0

+    2.4325    0.4683   -0.0033 C   0  0  0

+    1.8002    2.9179    0.0002 C   0  0  0

+    3.0389   -1.9257    0.0063 C   0  0  0

+   -3.3377    2.7103    0.0039 C   0  0  0

+   -4.3015   -1.4632   -0.0009 C   0  0  0

+    3.8019    0.7913   -0.0037 C   0  0  0

+    4.3451   -1.5495    0.0066 C   0  0  0

+    4.7238   -0.2084   -0.0057 C   0  0  0

+   -1.2440   -2.8377    0.0000 H   0  0  0

+   -0.7218    3.0564    0.0000 H   0  0  0

+   -4.7275    0.5899    0.0000 H   0  0  0

+   -3.5881   -3.4546    0.0000 H   0  0  0

+    2.8189    2.6675    0.0000 H   0  0  0

+    2.0506    3.9366    0.0000 H   0  0  0

+    0.7815    3.1683    0.0000 H   0  0  0

+    2.7827   -2.9430    0.0000 H   0  0  0

+   -2.6064    3.4624    0.0000 H   0  0  0

+   -4.0898    3.4416    0.0000 H   0  0  0

+   -4.0690    1.9582    0.0000 H   0  0  0

+   -5.3117   -1.7460    0.0000 H   0  0  0

+    4.1090    1.7944    0.0000 H   0  0  0

+    5.0888   -2.2894    0.0000 H   0  0  0

+    5.7441    0.0357    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  2  0

+  7 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  2  0

+ 13 18  1  0

+ 15 19  2  0

+ 18 20  2  0

+  8 10  2  0

+  9 13  1  0

+ 12 17  1  0

+ 19 20  1  0

+  6 21  1  0

+  8 22  1  0

+ 11 23  1  0

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+ 14 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+80266-02-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 52                          1 V2000

+    2.4583    0.1545   -0.3213 C   0  0  0

+    1.4454    1.0210   -0.7602 C   0  0  0

+    3.4798    0.6525    0.6027 C   0  0  0

+    2.4906   -1.1884   -0.7612 C   0  0  0

+    1.4614    2.3509   -0.2819 C   0  0  0

+    0.4666    0.5890   -1.6303 N   0  0  0

+    3.4574    1.9174    1.0305 N   0  0  0

+    4.4903   -0.2173    1.0386 C   0  0  0

+    3.4639   -2.0231   -0.3396 C   0  0  0

+    2.5180    2.7719    0.6408 C   0  0  0

+    0.4858    3.2780   -0.6716 C   0  0  0

+   -0.7218    0.0387   -1.1309 C   0  0  0

+    4.5017   -1.5531    0.5783 C   0  0  0

+    2.5129    4.1050    1.1054 C   0  0  0

+    0.5362    4.5520   -0.1870 C   0  0  0

+   -1.7111   -0.3979   -2.0097 C   0  0  0

+   -0.9114   -0.0769    0.2387 C   0  0  0

+    5.4512   -2.3833    0.9829 N   0  0  0

+    1.5380    4.9576    0.6901 C   0  0  0

+   -2.8841   -0.9416   -1.5138 C   0  0  0

+   -1.5252   -0.2898   -3.3523 O   0  0  0

+   -2.0823   -0.6197    0.7316 C   0  0  0

+    5.4615   -3.4462    0.6176 N   0  3  0

+   -3.0721   -1.0507   -0.1424 C   0  0  0

+   -2.6990   -0.8150   -3.9755 C   0  0  0

+    5.4719   -4.5091    0.2522 N   0  5  0

+   -4.2571   -1.5995    0.3593 N   0  0  0

+   -5.2442   -0.6912    1.3304 S   0  0  0

+   -5.8807    0.5777    0.2011 C   0  0  0

+   -6.2567   -1.6158    1.7032 O   0  0  0

+   -4.3370   -0.1426    2.2765 O   0  0  0

+    1.6242   -1.5994    0.0000 H   0  0  0

+    0.0715    1.4628    0.0000 H   0  0  0

+    5.3602    0.1862    0.0000 H   0  0  0

+    3.3284   -2.9724    0.0000 H   0  0  0

+   -0.4027    2.9173    0.0000 H   0  0  0

+    3.3853    4.5030    0.0000 H   0  0  0

+   -0.2482    5.1036    0.0000 H   0  0  0

+   -0.4594   -0.9226    0.0000 H   0  0  0

+    1.6973    5.9032    0.0000 H   0  0  0

+   -3.3269   -0.0910    0.0000 H   0  0  0

+   -1.6892   -1.4944    0.0000 H   0  0  0

+   -3.0907    0.0603    0.0000 H   0  0  0

+   -3.5743   -1.2067    0.0000 H   0  0  0

+   -2.3073   -1.6903    0.0000 H   0  0  0

+   -4.4052   -2.5469    0.0000 H   0  0  0

+   -5.0235    1.0077    0.0000 H   0  0  0

+   -6.3107    1.4349    0.0000 H   0  0  0

+   -6.7379    0.1477    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  8 13  2  0

+ 10 14  1  0

+ 11 15  2  0

+ 12 16  2  0

+ 12 17  1  0

+ 13 18  1  0

+ 14 19  2  0

+ 16 20  1  0

+ 16 21  1  0

+ 17 22  2  0

+ 18 23  2  0

+ 20 24  2  0

+ 21 25  1  0

+ 23 26  2  0

+ 24 27  1  0

+ 27 28  1  0

+ 28 29  1  0

+ 28 30  2  0

+ 28 31  2  0

+  7 10  2  0

+  9 13  1  0

+ 15 19  1  0

+ 22 24  1  0

+  4 32  1  0

+  6 33  1  0

+  8 34  1  0

+  9 35  1  0

+ 11 36  1  0

+ 14 37  1  0

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+ 19 40  1  0

+ 20 41  1  0

+ 22 42  1  0

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+ 25 44  1  0

+ 25 45  1  0

+ 27 46  1  0

+ 29 47  1  0

+ 29 48  1  0

+ 29 49  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107-22-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  6  5                          1 V2000

+    0.6159   -0.4159    0.0000 C   0  0  0

+   -0.6159    0.4159    0.0000 C   0  0  0

+    1.7018    0.1130    0.0000 O   0  0  0

+   -1.7018   -0.1130    0.0000 O   0  0  0

+    0.5522   -1.3196    0.0000 H   0  0  0

+   -0.5522    1.3196    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  2  0

+  1  5  1  0

+  2  6  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6757-06-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+    1.5703   -3.4811   -0.8110 O   0  0  0

+    1.4050   -2.2812   -0.0527 C   0  0  0

+    1.4427   -1.0659   -0.9995 C   0  0  0

+   -0.0190   -2.2458    0.5535 C   0  0  0

+    0.1441   -0.4511   -0.9575 O   0  0  0

+    2.4502   -0.1118   -0.5295 N   0  0  0

+    0.0535   -2.5113    1.9557 O   0  0  0

+   -0.4314   -0.7689    0.3279 C   0  0  0

+    2.0664    1.1290   -0.1892 C   0  0  0

+    3.7598   -0.5118   -0.4436 C   0  0  0

+   -1.9559   -0.6725    0.2420 C   0  0  0

+    0.8924    1.4325   -0.2788 O   0  0  0

+    2.9501    2.0452    0.2483 N   0  0  0

+    4.7013    0.3487   -0.0143 C   0  0  0

+   -2.3361    0.6892    0.0340 O   0  0  0

+    4.2909    1.7100    0.3542 C   0  0  0

+   -3.9439    0.7164   -0.0462 P   0  0  0

+    5.1691    2.5838    0.7766 N   0  0  0

+   -4.3961   -0.1328   -1.1708 O   0  0  0

+   -4.5595    0.1553    1.3315 O   0  0  0

+   -4.4440    2.2287   -0.2809 O   0  0  0

+    1.7068   -4.4723    0.0000 H   0  0  0

+    2.4041   -2.2283    0.0000 H   0  0  0

+    2.3555   -1.4755    0.0000 H   0  0  0

+   -0.9834   -2.5121    0.0000 H   0  0  0

+    0.3171   -3.4765    0.0000 H   0  0  0

+   -0.6504    0.2074    0.0000 H   0  0  0

+    3.9801   -1.4878    0.0000 H   0  0  0

+   -2.9436   -0.8324    0.0000 H   0  0  0

+   -1.9072   -1.6719    0.0000 H   0  0  0

+    2.6743    3.0070    0.0000 H   0  0  0

+    5.6659    0.0830    0.0000 H   0  0  0

+    5.8784    3.2895    0.0000 H   0  0  0

+   -5.2990   -0.5187    0.0000 H   0  0  0

+   -4.7581    3.1787    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  1  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  1  0

+  8  4  1  0

+  9  6  1  0

+ 10  6  1  0

+ 11  8  1  0

+ 12  9  2  0

+ 13  9  1  0

+ 14 10  2  0

+ 15 11  1  0

+ 16 13  1  0

+ 17 15  1  0

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+  5  8  1  0

+ 14 16  1  0

+  1 22  1  0

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+ 11 30  1  0

+ 13 31  1  0

+ 14 32  1  0

+ 18 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+122349-91-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -0.2407    0.7698    0.0041 C   0  0  0

+   -0.1863   -0.6471    0.0020 C   0  0  0

+    0.9580    1.5009    0.0035 C   0  0  0

+   -1.4252    1.3903    0.0011 N   0  0  0

+   -1.3899   -1.3746    0.0025 C   0  0  0

+    1.0590   -1.2985   -0.0011 C   0  0  0

+    2.1628    0.8324    0.0009 C   0  0  0

+   -2.5490    0.7141   -0.0039 C   0  0  0

+   -2.5657   -0.6779    0.0051 C   0  0  0

+   -1.3833   -2.8816   -0.0002 C   0  0  0

+    2.2049   -0.5678   -0.0021 C   0  0  0

+    3.3536    1.5579    0.0004 N   0  0  0

+   -3.8564    1.4636   -0.0072 C   0  0  0

+    3.5371   -1.2724   -0.0054 C   0  0  0

+    0.9364    2.5513    0.0000 H   0  0  0

+    1.1040   -2.3482    0.0000 H   0  0  0

+   -3.4816   -1.1926    0.0000 H   0  0  0

+   -2.4339   -2.8862    0.0000 H   0  0  0

+   -1.3787   -3.9322    0.0000 H   0  0  0

+   -0.3327   -2.8770    0.0000 H   0  0  0

+    4.2756    1.0542    0.0000 H   0  0  0

+    3.3288    2.6082    0.0000 H   0  0  0

+   -3.3339    2.3751    0.0000 H   0  0  0

+   -4.7679    1.9861    0.0000 H   0  0  0

+   -4.3789    0.5521    0.0000 H   0  0  0

+    3.0459   -2.2011    0.0000 H   0  0  0

+    4.4658   -1.7636    0.0000 H   0  0  0

+    4.0283   -0.3437    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  8 13  1  0

+ 11 14  1  0

+  7 11  1  0

+  8  9  2  0

+  3 15  1  0

+  6 16  1  0

+  9 17  1  0

+ 10 18  1  0

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+ 10 20  1  0

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+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67-63-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.0795    0.0000    0.3823 C   0  0  0

+    0.8035   -1.2490   -0.1243 C   0  0  0

+    0.8029    1.2494   -0.1243 C   0  0  0

+   -1.2655   -0.0003   -0.1004 O   0  0  0

+   -0.4610   -0.9382    0.0000 H   0  0  0

+   -0.1332   -1.7920    0.0000 H   0  0  0

+    1.3465   -2.1858    0.0000 H   0  0  0

+    1.7402   -0.7060    0.0000 H   0  0  0

+    1.7399    0.7069    0.0000 H   0  0  0

+    1.3454    2.1864    0.0000 H   0  0  0

+   -0.1341    1.7919    0.0000 H   0  0  0

+   -2.3483   -0.0005    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+28342-33-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 48                          1 V2000

+    0.6175   -0.0433   -0.0100 C   0  0  0

+   -0.2125   -1.1634    0.0157 C   0  0  0

+    2.0184   -0.2276    0.0262 C   0  0  0

+    0.0916    1.2317   -0.0755 N   0  0  0

+   -1.6745   -0.9733   -0.0264 C   0  0  0

+    0.3339   -2.4568    0.0802 C   0  0  0

+    2.5483   -1.5388    0.0879 C   0  0  0

+    2.8913    0.8711    0.0008 C   0  0  0

+   -1.2325    1.4633   -0.1213 C   0  0  0

+    1.0091    2.3736   -0.0964 C   0  0  0

+   -2.1795    0.3438   -0.0900 C   0  0  0

+   -2.5508   -2.0524   -0.0052 C   0  0  0

+    1.6764   -2.6455    0.1156 C   0  0  0

+    3.9405   -1.7184    0.1198 C   0  0  0

+    4.2414    0.6681    0.0320 C   0  0  0

+   -1.6467    2.6067   -0.1794 O   0  0  0

+   -3.5616    0.5531   -0.1316 C   0  0  0

+   -3.9127   -1.8317   -0.0469 C   0  0  0

+    4.7682   -0.6322    0.0912 C   0  0  0

+    5.2809    1.5545    0.0167 O   0  0  0

+   -4.4192   -0.5402   -0.1093 C   0  0  0

+   -4.0614    1.8140   -0.1928 O   0  0  0

+    6.1312   -0.5450    0.1102 O   0  0  0

+    6.4393    0.7831   -0.3503 C   0  0  0

+   -5.7645   -0.3438   -0.1491 O   0  0  0

+   -4.3951    2.1914    1.1445 C   0  0  0

+   -6.3719   -1.6368   -0.1131 C   0  0  0

+   -0.3015   -3.2834    0.0000 H   0  0  0

+    2.5093    1.8412    0.0000 H   0  0  0

+    1.8218    1.7206    0.0000 H   0  0  0

+    1.6621    3.1863    0.0000 H   0  0  0

+    0.1964    3.0266    0.0000 H   0  0  0

+   -2.1796   -3.0266    0.0000 H   0  0  0

+    2.0650   -3.6129    0.0000 H   0  0  0

+    4.3423   -2.6804    0.0000 H   0  0  0

+   -4.5673   -2.6431    0.0000 H   0  0  0

+    7.4194    0.4278    0.0000 H   0  0  0

+    6.9093    1.7137    0.0000 H   0  0  0

+   -3.6141    2.8820    0.0000 H   0  0  0

+   -5.0857    2.9724    0.0000 H   0  0  0

+   -5.1761    1.5008    0.0000 H   0  0  0

+   -7.3155   -1.1935    0.0000 H   0  0  0

+   -6.8152   -2.5804    0.0000 H   0  0  0

+   -5.4283   -2.0801    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  2  0

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+  7 14  1  0

+  8 15  2  0

+  9 16  2  0

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+ 12 18  2  0

+ 14 19  2  0

+ 15 20  1  0

+ 17 21  2  0

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+ 19 23  1  0

+ 20 24  1  0

+ 21 25  1  0

+ 22 26  1  0

+ 25 27  1  0

+  7 13  1  0

+  9 11  1  0

+ 15 19  1  0

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+ 23 24  1  0

+  6 28  1  0

+  8 29  1  0

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+ 24 37  1  0

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+ 26 39  1  0

+ 26 40  1  0

+ 26 41  1  0

+ 27 42  1  0

+ 27 43  1  0

+ 27 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96910-71-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 40                          1 V2000

+   -1.5559   -0.5359    0.0749 C   0  0  1

+   -0.4544   -1.5659   -0.0615 C   0  0  1

+   -1.1290    0.8933   -0.0503 C   0  0  0

+   -1.3938   -1.3110   -1.2378 C   0  0  0

+   -2.7487   -0.8243    0.9496 C   0  0  0

+    0.9496   -1.0671   -0.2496 C   0  0  1

+   -0.6080   -2.8974    0.6762 C   0  0  0

+    0.0447    1.2447   -0.5430 C   0  0  0

+   -2.0484    1.9422    0.3900 C   0  0  0

+   -3.8657   -0.7009    0.5074 O   0  0  0

+    1.0548    0.2469   -1.0337 C   0  0  1

+    1.6327   -0.7454    1.0954 C   0  0  0

+   -1.7705    3.1088    0.2064 O   0  0  0

+    2.4585    0.7861   -0.6620 C   0  0  0

+    0.9393    0.0224   -2.4403 O   0  0  0

+    2.8187    0.1613    0.6983 C   0  0  0

+    3.0117    1.2604    1.7451 C   0  0  0

+    4.0959   -0.6716    0.5719 C   0  0  0

+   -2.3472   -1.3579    0.0000 H   0  0  0

+   -1.4966   -2.2600    0.0000 H   0  0  0

+   -2.6880   -1.7769    0.0000 H   0  0  0

+    1.3132   -1.9497    0.0000 H   0  0  0

+   -1.5562   -2.7880    0.0000 H   0  0  0

+   -0.7174   -3.8456    0.0000 H   0  0  0

+    0.3402   -3.0068    0.0000 H   0  0  0

+    0.2755    2.1709    0.0000 H   0  0  0

+   -2.9749    1.7126    0.0000 H   0  0  0

+    1.6207   -1.6998    0.0000 H   0  0  0

+    2.4857   -1.1737    0.0000 H   0  0  0

+    3.3091    1.2191    0.0000 H   0  0  0

+    2.0703    1.6581    0.0000 H   0  0  0

+    0.5026   -0.8264    0.0000 H   0  0  0

+    3.9518    1.0953    0.0000 H   0  0  0

+    3.1768    2.2005    0.0000 H   0  0  0

+    2.0716    1.4255    0.0000 H   0  0  0

+    3.5745   -1.4711    0.0000 H   0  0  0

+    4.8954   -1.1930    0.0000 H   0  0  0

+    4.6173    0.1279    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

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+  2  4  1  0

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+ 14 16  1  0

+  4 19  1  0

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+ 12 28  1  0

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+ 14 30  1  0

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+ 15 32  1  0

+ 17 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-59-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -1.3084   -0.1965    0.0136 C   0  0  0

+   -0.4571   -1.4094   -0.3590 C   0  0  0

+   -0.7423    1.0467   -0.6876 C   0  0  0

+   -2.7520   -0.4261   -0.4381 C   0  0  0

+   -1.2708    0.0091    1.5293 C   0  0  0

+    0.9968   -1.1521   -0.0952 C   0  0  0

+    0.6669    1.2523   -0.1712 C   0  0  0

+    1.5158    0.0668   -0.0124 C   0  0  0

+    1.9129   -2.3350    0.0851 C   0  0  0

+    1.0795    2.3602    0.1018 O   0  0  0

+   -1.4225   -1.8954    0.0000 H   0  0  0

+   -0.1163   -2.4351    0.0000 H   0  0  0

+   -0.6928    2.1264    0.0000 H   0  0  0

+   -1.7930    1.3000    0.0000 H   0  0  0

+   -2.9218    0.6413    0.0000 H   0  0  0

+   -3.8194   -0.5959    0.0000 H   0  0  0

+   -2.5822   -1.4935    0.0000 H   0  0  0

+   -0.2076   -0.1853    0.0000 H   0  0  0

+   -1.0764    1.0723    0.0000 H   0  0  0

+   -2.3340    0.2035    0.0000 H   0  0  0

+    2.5902    0.1849    0.0000 H   0  0  0

+    1.0584   -2.9968    0.0000 H   0  0  0

+    2.5747   -3.1895    0.0000 H   0  0  0

+    2.7674   -1.6732    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  3  7  1  0

+  6  8  2  0

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+  7  8  1  0

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+  5 19  1  0

+  5 20  1  0

+  8 21  1  0

+  9 22  1  0

+  9 23  1  0

+  9 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+57-66-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 38                          1 V2000

+    0.3082   -0.2664    0.6212 C   0  0  0

+   -1.3959   -0.3048    1.0677 S   0  0  0

+    1.0690    0.8541    0.9036 C   0  0  0

+    0.8809   -1.3595   -0.0052 C   0  0  0

+   -2.2566    0.2980   -0.2122 N   0  0  0

+   -1.7420   -1.6804    1.1521 O   0  0  0

+   -1.5424    0.6459    2.1136 O   0  0  0

+    2.4039    0.8906    0.5572 C   0  0  0

+    2.2143   -1.3364   -0.3570 C   0  0  0

+   -2.7377   -0.6042   -1.2614 C   0  0  0

+   -2.5372    1.7335   -0.2952 C   0  0  0

+    2.9868   -0.2065   -0.0797 C   0  0  0

+   -4.0373   -1.2702   -0.8050 C   0  0  0

+   -1.4013    2.4325   -1.0450 C   0  0  0

+    4.4155   -0.1743   -0.4540 C   0  0  0

+   -4.5397   -2.2125   -1.9007 C   0  0  0

+   -1.6943    3.9317   -1.1317 C   0  0  0

+    4.9748   -1.2347   -1.0685 O   0  0  0

+    5.0859    0.8082   -0.2077 O   0  0  0

+    0.5887    1.7316    0.0000 H   0  0  0

+    0.3705   -2.2198    0.0000 H   0  0  0

+    2.9075    1.7549    0.0000 H   0  0  0

+    2.6888   -2.2170    0.0000 H   0  0  0

+   -2.5858   -1.5929    0.0000 H   0  0  0

+   -1.7516   -0.7722    0.0000 H   0  0  0

+   -2.9561    2.6419    0.0000 H   0  0  0

+   -3.4890    1.4259    0.0000 H   0  0  0

+   -4.1892   -0.2815    0.0000 H   0  0  0

+   -5.0234   -1.1023    0.0000 H   0  0  0

+   -0.9824    1.5241    0.0000 H   0  0  0

+   -0.4495    2.7401    0.0000 H   0  0  0

+   -5.4224   -1.7419    0.0000 H   0  0  0

+   -5.0103   -3.0952    0.0000 H   0  0  0

+   -3.6570   -2.6831    0.0000 H   0  0  0

+   -0.7126    4.1236    0.0000 H   0  0  0

+   -1.8862    4.9134    0.0000 H   0  0  0

+   -2.6760    3.7398    0.0000 H   0  0  0

+    5.4415   -2.1195    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+ 16 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+ 17 37  1  0

+ 18 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-30-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.0001   -0.0187   -0.0122 C   0  0  0

+   -1.2088    0.6837   -0.0004 C   0  0  0

+    1.2084    0.6840   -0.0008 C   0  0  0

+    0.0004   -1.4942   -0.0306 C   0  0  0

+   -1.2006    2.0641    0.0225 C   0  0  0

+   -2.7160   -0.1776   -0.0138 Cl  0  0  0

+    1.1997    2.0648    0.0221 C   0  0  0

+    2.7159   -0.1768   -0.0148 Cl  0  0  0

+    0.0035   -2.1824    1.1277 O   0  0  0

+   -0.0023   -2.0886   -1.0902 O   0  0  0

+   -0.0004    2.7524    0.0337 C   0  0  0

+   -2.0969    2.5869    0.0000 H   0  0  0

+    2.0958    2.5879    0.0000 H   0  0  0

+    0.0082   -3.2201    0.0000 H   0  0  0

+   -0.0006    3.7901    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

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+  5 11  1  0

+  7 11  2  0

+  5 12  1  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106-42-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.3823    0.0001    0.0019 C   0  0  0

+   -0.6911   -1.1972    0.0013 C   0  0  0

+   -0.6913    1.1971    0.0014 C   0  0  0

+   -2.8893    0.0001   -0.0034 C   0  0  0

+    0.6911   -1.1972    0.0003 C   0  0  0

+    0.6913    1.1971    0.0004 C   0  0  0

+    1.3823    0.0001   -0.0002 C   0  0  0

+    2.8893    0.0001   -0.0018 C   0  0  0

+   -1.2096   -2.0951    0.0000 H   0  0  0

+   -1.2098    2.0950    0.0000 H   0  0  0

+   -2.8893    1.0370    0.0000 H   0  0  0

+   -3.9262    0.0001    0.0000 H   0  0  0

+   -2.8893   -1.0368    0.0000 H   0  0  0

+    1.2096   -2.0951    0.0000 H   0  0  0

+    1.2098    2.0950    0.0000 H   0  0  0

+    2.8893   -1.0368    0.0000 H   0  0  0

+    3.9262    0.0001    0.0000 H   0  0  0

+    2.8893    1.0370    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

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+  2  5  2  0

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+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+23246-96-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 50                          1 V2000

+   -3.2088    0.2254    0.7001 C   0  0  1

+   -2.7790   -1.0090   -0.1172 C   0  0  2

+   -2.0242    1.1498    0.8272 C   0  0  0

+   -4.2057    0.9576   -0.1591 N   0  0  0

+   -1.3509   -0.9981   -0.3663 O   0  0  0

+   -3.5337   -0.8741   -1.4693 C   0  0  0

+   -0.6718    0.7547    1.3588 C   0  0  0

+   -2.3523    2.3558    0.4394 C   0  0  0

+   -3.7011    0.6735   -1.5498 C   0  0  0

+   -3.8115    2.3789    0.0612 C   0  0  0

+   -0.5652   -1.9875    0.0969 C   0  0  0

+    0.2996    0.7129    0.2832 O   0  0  0

+    0.8252   -2.1044   -0.3623 C   0  0  0

+   -1.0074   -2.7869    0.8984 O   0  0  0

+    1.5829    1.0239    0.5404 C   0  0  0

+    1.3375   -1.2067   -1.4584 C   0  0  0

+    1.6339   -3.0047    0.1912 C   0  0  0

+    2.6155    0.8750   -0.5485 C   0  0  2

+    1.9057    1.4192    1.6356 O   0  0  0

+    2.6259   -0.5585   -1.0202 C   0  0  0

+    1.6075   -3.2259    1.6817 C   0  0  0

+    3.9953    1.2437    0.0002 C   0  0  0

+    2.2882    1.7377   -1.6396 O   0  0  0

+    3.7474   -1.2349   -1.0491 C   0  0  0

+    3.9796    2.5972    0.4583 O   0  0  0

+   -3.9973   -0.3570    0.0000 H   0  0  0

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+   -4.5139   -0.8867    0.0000 H   0  0  0

+   -3.6140   -1.8511    0.0000 H   0  0  0

+   -1.3237    0.0225    0.0000 H   0  0  0

+   -0.2899   -0.1482    0.0000 H   0  0  0

+   -1.7509    3.1299    0.0000 H   0  0  0

+   -2.7256    0.5765    0.0000 H   0  0  0

+   -3.4058    1.6083    0.0000 H   0  0  0

+   -3.7129    3.3542    0.0000 H   0  0  0

+   -4.7750    2.5598    0.0000 H   0  0  0

+    1.2028   -0.2357    0.0000 H   0  0  0

+    0.3749   -1.0212    0.0000 H   0  0  0

+    2.5685   -2.7089    0.0000 H   0  0  0

+    0.6341   -3.1097    0.0000 H   0  0  0

+    1.4913   -4.1993    0.0000 H   0  0  0

+    2.5809   -3.3421    0.0000 H   0  0  0

+    4.1688    0.2789    0.0000 H   0  0  0

+    4.9712    1.3365    0.0000 H   0  0  0

+    1.9405    2.6543    0.0000 H   0  0  0

+    3.7287   -2.2150    0.0000 H   0  0  0

+    4.6056   -0.7611    0.0000 H   0  0  0

+    3.9682    3.5774    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  3  7  1  0

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+  6  9  1  0

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+ 18 20  1  0

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+  6 28  1  0

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+ 16 37  1  0

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+ 21 40  1  0

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+ 22 43  1  0

+ 22 44  1  0

+ 23 45  1  0

+ 24 46  1  0

+ 24 47  1  0

+ 25 48  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+122-80-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.2198    0.4270   -0.2904 C   0  0  0

+    0.2775   -0.8250   -0.6277 C   0  0  0

+    0.6325    1.3997    0.2143 C   0  0  0

+   -1.5812    0.7104   -0.4649 N   0  0  0

+    1.6195   -1.1025   -0.4613 C   0  0  0

+    1.9750    1.1225    0.3810 C   0  0  0

+   -2.5125   -0.0826    0.1009 C   0  0  0

+    2.4725   -0.1293    0.0437 C   0  0  0

+   -3.9735    0.1449   -0.1903 C   0  0  0

+   -2.1748   -0.9795    0.8444 O   0  0  0

+    3.8325   -0.4102    0.2120 N   0  0  0

+   -0.3721   -1.5989    0.0000 H   0  0  0

+    0.3110    2.3575    0.0000 H   0  0  0

+   -1.8312    1.6893    0.0000 H   0  0  0

+    1.9408   -2.0604    0.0000 H   0  0  0

+    2.6244    1.8965    0.0000 H   0  0  0

+   -3.8180    1.1432    0.0000 H   0  0  0

+   -4.9718    0.3004    0.0000 H   0  0  0

+   -4.1290   -0.8534    0.0000 H   0  0  0

+    4.1502   -1.3693    0.0000 H   0  0  0

+    4.5042    0.3445    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  7  9  1  0

+  7 10  2  0

+  8 11  1  0

+  6  8  2  0

+  2 12  1  0

+  3 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+71-23-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.6718   -0.5310    0.0000 C   0  0  0

+   -0.4330    0.5275    0.0000 C   0  0  0

+    2.0380    0.1578    0.0000 C   0  0  0

+   -1.7090   -0.1158    0.0000 O   0  0  0

+   -0.2106   -1.2645    0.0000 H   0  0  0

+    1.3009   -1.4907    0.0000 H   0  0  0

+    0.4494    1.2610    0.0000 H   0  0  0

+   -1.0621    1.4872    0.0000 H   0  0  0

+    2.5546   -0.8669    0.0000 H   0  0  0

+    3.0627    0.6744    0.0000 H   0  0  0

+    1.5214    1.1825    0.0000 H   0  0  0

+   -2.7337   -0.6324    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  1  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1929-82-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.0046    0.4781   -0.0041 C   0  0  0

+   -1.0679   -0.3024   -0.0029 N   0  0  0

+   -0.1369    1.8532   -0.0031 C   0  0  0

+    1.3709   -0.1375   -0.0002 C   0  0  0

+   -2.2912    0.1922   -0.0008 C   0  0  0

+   -1.4071    2.4107   -0.0009 C   0  0  0

+    2.6139    1.1685   -0.0029 Cl  0  0  0

+    1.5703   -1.1539    1.4756 Cl  0  0  0

+    1.5743   -1.1637   -1.4686 Cl  0  0  0

+   -2.5010    1.5601    0.0002 C   0  0  0

+   -3.6526   -0.8850    0.0001 Cl  0  0  0

+    0.7039    2.4618    0.0000 H   0  0  0

+   -1.5351    3.4407    0.0000 H   0  0  0

+   -3.4653    1.9440    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 10  2  0

+  3 12  1  0

+  6 13  1  0

+ 10 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+110-02-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  9                          1 V2000

+   -1.2982    0.6911    0.0000 C   0  0  0

+   -1.2982   -0.6911    0.0000 C   0  0  0

+   -0.1128    1.3485    0.0000 C   0  0  0

+   -0.1128   -1.3485    0.0000 C   0  0  0

+    1.0572    0.0000    0.0000 S   0  0  0

+   -2.1915    1.2171    0.0000 H   0  0  0

+   -2.1915   -1.2171    0.0000 H   0  0  0

+    0.0676    2.3693    0.0000 H   0  0  0

+    0.0676   -2.3693    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  2  0

+  3  5  1  0

+  4  5  1  0

+  1  6  1  0

+  2  7  1  0

+  3  8  1  0

+  4  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+80-40-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+    0.3957   -0.3382   -0.0045 C   0  0  0

+   -1.3227   -0.7279   -0.0152 S   0  0  0

+    1.0464   -0.1148    1.1948 C   0  0  0

+    1.0943   -0.2614   -1.1946 C   0  0  0

+   -2.0635    0.4651    0.5717 O   0  0  0

+   -1.6982   -0.7799   -1.3847 O   0  0  0

+   -1.4852   -1.7828    0.9229 O   0  0  0

+    2.3942    0.1910    1.2032 C   0  0  0

+    2.4426    0.0444   -1.1862 C   0  0  0

+   -1.8907    1.5494   -0.3430 C   0  0  0

+    3.0918    0.2734    0.0123 C   0  0  0

+   -2.6151    2.7870    0.1904 C   0  0  0

+    4.5615    0.6067    0.0215 C   0  0  0

+    0.8213    0.6773    0.0000 H   0  0  0

+    1.2306   -1.0735    0.0000 H   0  0  0

+    2.2546    1.0026    0.0000 H   0  0  0

+    2.6710   -0.7468    0.0000 H   0  0  0

+   -1.1501    1.1894    0.0000 H   0  0  0

+   -1.3313    2.1537    0.0000 H   0  0  0

+   -1.9044    3.2030    0.0000 H   0  0  0

+   -3.0311    3.4977    0.0000 H   0  0  0

+   -3.3258    2.3710    0.0000 H   0  0  0

+    4.7436   -0.1964    0.0000 H   0  0  0

+    5.3646    0.7888    0.0000 H   0  0  0

+    4.3794    1.4098    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  2  7  2  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  8 11  1  0

+ 10 12  1  0

+ 11 13  1  0

+  9 11  2  0

+  3 14  1  0

+  4 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+77-79-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.5999    0.0000    0.0118 S   0  0  0

+    0.6094   -1.3738   -0.2278 C   0  0  0

+    0.6094    1.3738   -0.2278 C   0  0  0

+   -1.5366    0.0000   -1.0567 O   0  0  0

+   -1.0584    0.0000    1.3568 O   0  0  0

+    1.9199   -0.6440    0.0121 C   0  0  0

+    1.9199    0.6440    0.0121 C   0  0  0

+   -0.2858   -2.0552    0.0000 H   0  0  0

+    1.2253   -2.3152    0.0000 H   0  0  0

+    1.2253    2.3152    0.0000 H   0  0  0

+   -0.2858    2.0552    0.0000 H   0  0  0

+    2.8898   -1.2140    0.0000 H   0  0  0

+    2.8898    1.2140    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  6  7  2  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  6 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+96-67-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.5745   -0.0083    0.0326 C   0  0  0

+   -0.5915   -0.7525    0.0292 C   0  0  0

+    0.5135    1.3748    0.0093 C   0  0  0

+    2.1376   -0.8204    0.0738 S   0  0  0

+   -1.8198   -0.1194    0.0027 C   0  0  0

+   -0.7246    2.0140   -0.0175 C   0  0  0

+    1.6591    2.1079    0.0131 O   0  0  0

+    2.6828   -0.8305   -1.3472 O   0  0  0

+    2.9985    0.0364    0.8115 O   0  0  0

+    1.8594   -2.1774    0.3903 O   0  0  0

+   -1.8894    1.2613   -0.0207 C   0  0  0

+   -3.0637   -0.9215   -0.0013 N   0  3  0

+   -0.7923    3.4118   -0.0406 N   0  0  0

+   -4.1470   -0.3651   -0.0247 O   0  0  0

+   -3.0041   -2.1378    0.0189 O   0  5  0

+   -0.5437   -1.7888    0.0000 H   0  0  0

+    2.5329    2.6671    0.0000 H   0  0  0

+    3.7201   -0.8497    0.0000 H   0  0  0

+   -2.8128    1.7343    0.0000 H   0  0  0

+    0.0800    3.9734    0.0000 H   0  0  0

+   -1.7148    3.8864    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+  4  9  2  0

+  4 10  2  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+ 12 14  2  0

+ 12 15  1  0

+  6 11  2  0

+  2 16  1  0

+  7 17  1  0

+  8 18  1  0

+ 11 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+20589-63-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+   -0.4975    0.2657    0.0212 C   0  0  0

+    0.0187   -1.0486   -0.0173 C   0  0  0

+    0.3697    1.3804    0.0471 C   0  0  0

+   -1.8967    0.4681    0.0280 C   0  0  0

+    1.4199   -1.2507   -0.0301 C   0  0  0

+   -0.8744   -2.1441   -0.0429 C   0  0  0

+    1.7709    1.1783    0.0345 C   0  0  0

+   -0.1760    2.6839    0.0849 C   0  0  0

+   -2.7562   -0.6443   -0.0032 C   0  0  0

+   -2.4056    1.7784    0.0662 C   0  0  0

+    2.2871   -0.1359   -0.0041 C   0  0  0

+    1.9664   -2.5539   -0.0692 C   0  0  0

+   -2.2333   -1.9309   -0.0305 C   0  0  0

+    2.6633    2.2743    0.0596 C   0  0  0

+   -1.5397    2.8641    0.0963 C   0  0  0

+   -4.2232   -0.4439    0.0036 N   0  3  0

+    3.6864   -0.3374   -0.0174 C   0  0  0

+    3.3302   -2.7334   -0.0817 C   0  0  0

+    4.0223    2.0618    0.0464 C   0  0  0

+   -4.9235   -1.0960    0.7572 O   0  0  0

+   -4.8121    0.5059   -0.8660 O   0  5  0

+    4.1958   -1.6474   -0.0559 C   0  0  0

+    4.5455    0.7755    0.0087 C   0  0  0

+   -0.4974   -3.1288    0.0000 H   0  0  0

+    0.4645    3.5215    0.0000 H   0  0  0

+   -3.4480    1.9374    0.0000 H   0  0  0

+    1.3263   -3.3919    0.0000 H   0  0  0

+   -2.8883   -2.7573    0.0000 H   0  0  0

+    2.2858    3.2588    0.0000 H   0  0  0

+   -1.9338    3.8421    0.0000 H   0  0  0

+    3.7247   -3.7112    0.0000 H   0  0  0

+    4.6769    2.8884    0.0000 H   0  0  0

+    5.2382   -1.8061    0.0000 H   0  0  0

+    5.5903    0.6330    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  7 14  2  0

+  8 15  1  0

+  9 16  1  0

+ 11 17  2  0

+ 12 18  1  0

+ 14 19  1  0

+ 16 20  2  0

+ 16 21  1  0

+ 17 22  1  0

+ 17 23  1  0

+  7 11  1  0

+  9 13  2  0

+ 10 15  2  0

+ 18 22  2  0

+ 19 23  2  0

+  6 24  1  0

+  8 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 22 33  1  0

+ 23 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+642-83-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.2929    0.0607    0.9792 C   0  0  1

+   -0.5792   -1.0811    0.3792 C   0  0  1

+    1.7214   -0.4115    0.6355 C   0  0  1

+   -0.0183    1.2389    0.1893 O   0  0  0

+   -1.7431   -0.2792   -0.2471 C   0  0  2

+    0.2365   -1.6254   -0.6989 O   0  0  0

+    1.5369   -1.4938   -0.4050 C   0  0  0

+    2.4702    0.6911    0.0595 O   0  0  0

+   -1.1523    1.0894   -0.5040 C   0  0  0

+   -2.8255   -0.1665    0.7141 O   0  0  0

+    2.4292   -2.1429   -0.8974 O   0  0  0

+    3.8002    0.7594    0.2273 C   0  0  0

+   -1.6346    1.9259   -1.2302 O   0  0  0

+   -4.0955   -0.0816    0.2879 C   0  0  0

+    4.5773    1.9038   -0.3706 C   0  0  0

+    4.3743   -0.0967    0.8576 O   0  0  0

+   -5.2189    0.0353    1.2856 C   0  0  0

+   -4.3379   -0.0990   -0.8956 O   0  0  0

+   -0.6034    0.2396    0.0000 H   0  0  0

+   -1.0921   -1.8376    0.0000 H   0  0  0

+    2.5692   -0.7528    0.0000 H   0  0  0

+   -2.0595   -1.1366    0.0000 H   0  0  0

+    5.3334    1.3904    0.0000 H   0  0  0

+    5.0907    2.6599    0.0000 H   0  0  0

+    3.8212    2.4172    0.0000 H   0  0  0

+   -5.1243    0.9443    0.0000 H   0  0  0

+   -6.1279    0.1299    0.0000 H   0  0  0

+   -5.3135   -0.8737    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  7 11  2  0

+  8 12  1  0

+  9 13  2  0

+ 10 14  1  0

+ 12 15  1  0

+ 12 16  2  0

+ 14 17  1  0

+ 14 18  2  0

+  5  9  1  0

+  6  7  1  0

+  1 19  1  0

+  2 20  1  0

+  3 21  1  0

+  5 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+ 17 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6795-27-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -2.1794    0.7080   -0.0020 C   0  0  0

+   -2.3681   -0.6917   -0.0012 C   0  0  0

+   -0.9351    1.2123   -0.0019 N   0  3  0

+   -3.3007    1.5540    0.0029 C   0  0  0

+   -1.2774   -1.5194   -0.0008 N   0  3  0

+   -3.6624   -1.2107   -0.0014 C   0  0  0

+    0.1177    0.3956   -0.0010 C   0  0  0

+   -0.7684    2.4188   -0.0029 O   0  5  0

+   -4.5525    1.0153    0.0084 C   0  0  0

+   -0.0522   -0.9888   -0.0011 C   0  0  0

+   -1.4473   -2.9251    0.0004 O   0  5  0

+   -4.7338   -0.3642   -0.0022 C   0  0  0

+    1.4780    0.9619   -0.0008 C   0  0  0

+    2.5094    0.1734    0.0000 N   0  0  0

+    3.8028    0.7118    0.0002 N   0  0  0

+    4.8735   -0.1068    0.0011 C   0  0  0

+    6.2648    0.4724    0.0012 C   0  0  0

+    4.7173   -1.3097    0.0017 O   0  0  0

+   -3.1778    2.5735    0.0000 H   0  0  0

+   -3.8094   -2.2270    0.0000 H   0  0  0

+   -5.3715    1.6348    0.0000 H   0  0  0

+    0.7702   -1.6038    0.0000 H   0  0  0

+   -5.6853   -0.7506    0.0000 H   0  0  0

+    1.6102    1.9803    0.0000 H   0  0  0

+    3.9351    1.7301    0.0000 H   0  0  0

+    6.6595   -0.4756    0.0000 H   0  0  0

+    7.2128    0.8671    0.0000 H   0  0  0

+    5.8701    1.4204    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+ 13 14  2  0

+ 14 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+ 16 18  2  0

+  7 10  1  0

+  9 12  1  0

+  4 19  1  0

+  6 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 15 25  1  0

+ 17 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+874-86-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -2.2721    0.0049   -0.9117 C   0  0  0

+   -3.2177   -0.0032    0.6234 Cl  0  0  0

+   -0.7989    0.0031   -0.5943 C   0  0  0

+   -0.1259   -1.1976   -0.4556 C   0  0  0

+   -0.1244    1.2026   -0.4484 C   0  0  0

+    1.2229   -1.2065   -0.1655 C   0  0  0

+    1.2240    1.2083   -0.1584 C   0  0  0

+    1.9085   -0.0001   -0.0118 C   0  0  0

+    3.3085   -0.0017    0.2893 C   0  0  0

+    4.4191   -0.0031    0.5283 N   0  0  0

+   -1.7578    0.8999    0.0000 H   0  0  0

+   -2.7929    0.8961    0.0000 H   0  0  0

+   -0.6506   -2.0865    0.0000 H   0  0  0

+   -0.6475    2.0925    0.0000 H   0  0  0

+    1.7391   -2.1004    0.0000 H   0  0  0

+    1.7419    2.1012    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  5  2  0

+  8  6  2  0

+  9  8  1  0

+ 10  9  3  0

+  7  8  1  0

+  1 11  1  0

+  1 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+64-02-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 35                          1 V2000

+   -5.6616   -1.4751    0.0755 N   0  0  0

+   -6.9525   -0.7976    0.2555 C   0  0  0

+   -4.7584   -0.9428    1.1045 C   0  0  0

+   -5.8798   -2.8917    0.3973 C   0  0  0

+   -6.7966    0.6903   -0.0650 C   0  0  0

+   -3.3294   -1.1305    0.6643 C   0  0  0

+   -6.3070   -3.6292   -0.8456 C   0  0  0

+   -8.0876    1.3678    0.1150 N   0  0  0

+   -2.4134   -0.8668    1.4313 O   0  0  0

+   -3.0852   -1.5465   -0.4601 O   0  0  0

+   -6.6509   -4.8010   -0.7737 O   0  0  0

+   -6.3098   -3.0559   -1.9265 O   0  0  0

+   -8.4015    1.3041    1.5487 C   0  0  0

+   -7.8694    2.7844   -0.2068 C   0  0  0

+   -9.8891    1.4452    1.7439 C   0  0  0

+   -8.1664    3.0197   -1.6654 C   0  0  0

+  -10.6344    1.4626    0.7739 O   0  0  0

+  -10.3515    1.5424    2.8725 O   0  0  0

+   -8.0528    4.1417   -2.1395 O   0  0  0

+   -8.5212    2.0886   -2.3754 O   0  0  0

+    7.7853   -0.2269    0.1059 Na  0  3  0

+   16.4404    0.0682    0.0620 Na  0  3  0

+   25.0955    0.3633    0.0181 Na  0  3  0

+   33.7506    0.6584   -0.0257 Na  0  3  0

+   -7.7180   -0.6178    0.0000 H   0  0  0

+   -7.2273   -1.5343    0.0000 H   0  0  0

+   -4.4284   -0.2291    0.0000 H   0  0  0

+   -5.3413   -0.4151    0.0000 H   0  0  0

+   -5.4063   -3.5194    0.0000 H   0  0  0

+   -5.1173   -2.6997    0.0000 H   0  0  0

+   -6.0311    0.5105    0.0000 H   0  0  0

+   -6.5218    1.4270    0.0000 H   0  0  0

+   -8.7921    0.6217    0.0000 H   0  0  0

+   -7.9411    0.6667    0.0000 H   0  0  0

+   -7.1243    2.5332    0.0000 H   0  0  0

+   -7.4941    3.4753    0.0000 H   0  0  0

+   -2.6871   -2.2246    0.0000 H   0  0  0

+   -6.3136   -2.2696    0.0000 H   0  0  0

+  -11.1210    1.7041    0.0000 H   0  0  0

+   -8.8012    1.3538    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

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+ 14 16  1  0

+ 15 17  2  0

+ 15 18  1  0

+ 16 19  2  0

+ 16 20  1  0

+  2 25  1  0

+  2 26  1  0

+  3 27  1  0

+  3 28  1  0

+  4 29  1  0

+  4 30  1  0

+  5 31  1  0

+  5 32  1  0

+ 13 33  1  0

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+ 14 35  1  0

+ 14 36  1  0

+ 10 37  1  0

+ 12 38  1  0

+ 18 39  1  0

+ 20 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+54-05-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 49                          1 V2000

+   -1.9078   -0.0131    0.1009 C   0  0  0

+   -2.7577   -1.1277    0.2985 C   0  0  0

+   -0.5438   -0.1199    0.4623 C   0  0  0

+   -2.4284    1.1709   -0.4401 C   0  0  0

+   -2.2667   -2.2581    0.8191 N   0  0  0

+   -4.1127   -1.0248   -0.0594 C   0  0  0

+   -0.1066   -1.3223    0.9964 C   0  0  0

+    0.3278    0.9440    0.2875 N   0  0  0

+   -3.7482    1.2374   -0.7706 C   0  0  0

+   -1.0031   -2.3692    1.1578 C   0  0  0

+   -4.5860    0.1383   -0.5879 C   0  0  0

+    1.0995    1.4531    1.4240 C   0  0  0

+   -6.2610    0.2579   -1.0283 Cl  0  0  0

+    2.4998    1.8503    0.9526 C   0  0  0

+    0.3936    2.6762    2.0127 C   0  0  0

+    3.2057    0.6272    0.3638 C   0  0  0

+    4.6060    1.0244   -0.1076 C   0  0  0

+    5.2838   -0.1500   -0.6729 N   0  0  0

+    6.6149    0.2976   -1.1037 C   0  0  0

+    5.4930   -1.0909    0.4356 C   0  0  0

+    6.7808    0.0361   -2.6020 C   0  0  0

+    5.0797   -2.4969   -0.0040 C   0  0  0

+   -1.8461    2.0158    0.0000 H   0  0  0

+   -4.7173   -1.8539    0.0000 H   0  0  0

+    0.9030   -1.5057    0.0000 H   0  0  0

+   -0.3594    1.7060    0.0000 H   0  0  0

+   -4.1802    2.1682    0.0000 H   0  0  0

+   -0.6154   -3.3193    0.0000 H   0  0  0

+    1.5271    0.5203    0.0000 H   0  0  0

+    3.4277    2.2884    0.0000 H   0  0  0

+    2.1395    2.8111    0.0000 H   0  0  0

+    1.2823    3.1891    0.0000 H   0  0  0

+   -0.1193    3.5649    0.0000 H   0  0  0

+   -0.4951    2.1633    0.0000 H   0  0  0

+    2.2778    0.1891    0.0000 H   0  0  0

+    3.5660   -0.3336    0.0000 H   0  0  0

+    5.5339    1.4625    0.0000 H   0  0  0

+    4.2457    1.9852    0.0000 H   0  0  0

+    7.5227    0.7760    0.0000 H   0  0  0

+    6.2109    1.2408    0.0000 H   0  0  0

+    6.3153   -1.7047    0.0000 H   0  0  0

+    6.3546   -0.5336    0.0000 H   0  0  0

+    5.9143   -0.5136    0.0000 H   0  0  0

+    7.3305   -0.8304    0.0000 H   0  0  0

+    7.6473    0.5858    0.0000 H   0  0  0

+    4.0952   -2.2075    0.0000 H   0  0  0

+    4.7903   -3.4814    0.0000 H   0  0  0

+    6.0642   -2.7863    0.0000 H   0  0  0

+  1  2  1  0

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+  2  5  2  0

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+ 14 16  1  0

+ 16 17  1  0

+ 17 18  1  0

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+  7 10  2  0

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+ 21 44  1  0

+ 21 45  1  0

+ 22 46  1  0

+ 22 47  1  0

+ 22 48  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+607-57-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -0.4991   -0.4949   -0.0007 C   0  0  0

+   -1.9809   -0.4162   -0.0004 C   0  0  0

+    0.0335    0.7916    0.0002 C   0  0  0

+    0.3626   -1.5929    0.0037 C   0  0  0

+   -2.3743    0.9190    0.0005 C   0  0  0

+   -2.9544   -1.4171   -0.0014 C   0  0  0

+   -1.1224    1.7617    0.0010 C   0  0  0

+    1.3993    0.9782    0.0001 C   0  0  0

+    1.7283   -1.3967    0.0023 C   0  0  0

+   -3.7132    1.2491    0.0005 C   0  0  0

+   -4.2911   -1.0777   -0.0014 C   0  0  0

+    2.2479   -0.1150   -0.0008 C   0  0  0

+   -4.6724    0.2522   -0.0004 C   0  0  0

+    3.7142    0.0878   -0.0008 N   0  3  0

+    4.4620   -0.8736   -0.0016 O   0  0  0

+    4.1729    1.2161   -0.0001 O   0  5  0

+   -0.0236   -2.5561    0.0000 H   0  0  0

+   -2.6723   -2.4158    0.0000 H   0  0  0

+   -0.3841    2.4910    0.0000 H   0  0  0

+   -1.7796    2.5648    0.0000 H   0  0  0

+    1.7914    1.9390    0.0000 H   0  0  0

+    2.3680   -2.2139    0.0000 H   0  0  0

+   -4.0015    2.2460    0.0000 H   0  0  0

+   -5.0136   -1.8226    0.0000 H   0  0  0

+   -5.6796    0.5024    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  5  2  0

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+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+72076-98-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 33                          1 V2000

+   -0.2602   -0.0912    0.0016 C   0  0  0

+   -1.6160    0.1970   -0.0009 C   0  0  0

+    0.6852    0.9481    0.0056 C   0  0  0

+    0.1215   -1.4496    0.0058 C   0  0  0

+   -2.5177   -0.8776   -0.0076 C   0  0  0

+   -2.0690    1.5340    0.0029 C   0  0  0

+    2.0952    0.5663    0.0006 C   0  0  0

+    0.2270    2.2777    0.0130 C   0  0  0

+   -1.4454   -2.2939    0.0064 S   0  0  0

+    1.4239   -1.8039    0.0070 C   0  0  0

+   -3.8630   -0.6283   -0.0140 C   0  0  0

+   -1.1045    2.5652    0.0126 C   0  0  0

+   -3.4515    1.7533   -0.0038 C   0  0  0

+    2.4320   -0.8122   -0.0001 C   0  0  0

+    3.1122    1.5256   -0.0051 C   0  0  0

+   -4.3152    0.6913   -0.0123 C   0  0  0

+    3.7883   -1.1817   -0.0034 C   0  0  0

+    4.4175    1.1302   -0.0100 C   0  0  0

+    4.7529   -0.2206   -0.0089 C   0  0  0

+    0.9253    3.0646    0.0000 H   0  0  0

+    1.6901   -2.8218    0.0000 H   0  0  0

+   -4.5503   -1.4248    0.0000 H   0  0  0

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+    2.8713    2.5497    0.0000 H   0  0  0

+   -5.3510    0.8758    0.0000 H   0  0  0

+    4.0576   -2.1988    0.0000 H   0  0  0

+    5.1801    1.8550    0.0000 H   0  0  0

+    5.7663   -0.5032    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17418-58-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+    0.8048    0.7364    0.1897 C   0  0  0

+    0.7297   -0.6753    0.2187 C   0  0  0

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+    3.3338    0.5939   -0.0642 C   0  0  0

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+   -1.6140    0.8389    0.1282 C   0  0  0

+   -0.3057    2.8752    0.1167 N   0  0  0

+    3.2584   -0.8111   -0.0352 C   0  0  0

+    1.9290   -2.6540    0.5344 O   0  0  0

+   -1.6815   -0.5395    0.1672 C   0  0  0

+   -0.5960   -2.6574    0.2351 O   0  0  0

+    4.5472    1.2141   -0.3424 C   0  0  0

+   -2.7568    1.5693    0.0837 O   0  0  0

+    4.3981   -1.5679   -0.2854 C   0  0  0

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+    0.6072    3.3487    0.0000 H   0  0  0

+   -1.1722    3.4290    0.0000 H   0  0  0

+   -2.5983   -1.0055    0.0000 H   0  0  0

+   -0.6552   -3.6841    0.0000 H   0  0  0

+    4.6123    2.2404    0.0000 H   0  0  0

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+    6.4635   -1.4894    0.0000 H   0  0  0

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+   -3.4335   -0.4542    0.0000 H   0  0  0

+   -6.2176    0.0398    0.0000 H   0  0  0

+   -4.5508   -1.4162    0.0000 H   0  0  0

+   -6.6236   -1.7916    0.0000 H   0  0  0

+  1  2  1  0

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+ 20 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+ 23 36  1  0

+ 24 37  1  0

+ 25 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+141511-30-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 46                          1 V2000

+   -0.2630   -0.0490    0.0691 C   0  0  0

+   -1.7434   -0.1291    0.0573 C   0  0  0

+    0.3435    1.2078    0.1076 C   0  0  0

+    0.5130   -1.2049    0.0482 C   0  0  0

+   -2.4790    0.9992   -0.3045 C   0  0  0

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+   -0.5051    2.4495    0.1537 C   0  0  0

+    1.8875   -1.1085    0.0572 C   0  0  0

+   -1.7674    2.2693   -0.6846 C   0  0  0

+   -3.8578    0.9417   -0.3133 C   0  0  0

+   -3.7775   -1.3536    0.3860 C   0  0  0

+    2.4940    0.1489    0.0829 C   0  0  0

+    2.7361   -2.3510    0.0442 C   0  0  0

+   -4.5047   -0.2314    0.0312 C   0  0  0

+    3.9743    0.2307    0.0819 C   0  0  0

+    4.0037   -2.1287   -0.7757 C   0  0  0

+   -5.9839   -0.2864    0.0204 N   0  3  0

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+    4.6253    1.3919    0.4858 C   0  0  0

+   -6.5572   -1.3175    0.3231 O   0  0  0

+   -6.6277    0.6995   -0.2911 O   0  5  0

+    6.0915   -0.8194   -0.3294 C   0  0  0

+    6.0054    1.4393    0.4804 C   0  0  0

+    6.7354    0.3362    0.0751 C   0  0  0

+    0.0584   -2.1347    0.0000 H   0  0  0

+   -1.8576   -2.1910    0.0000 H   0  0  0

+    2.1729    2.2343    0.0000 H   0  0  0

+    0.4282    2.8968    0.0000 H   0  0  0

+   -0.8054    3.4400    0.0000 H   0  0  0

+   -1.6891    3.3013    0.0000 H   0  0  0

+   -2.7582    2.5684    0.0000 H   0  0  0

+   -4.4025    1.8217    0.0000 H   0  0  0

+   -4.2567   -2.2710    0.0000 H   0  0  0

+    1.8075   -2.8080    0.0000 H   0  0  0

+    3.0572   -3.3349    0.0000 H   0  0  0

+    3.9456   -3.1621    0.0000 H   0  0  0

+    4.9967   -2.4206    0.0000 H   0  0  0

+    4.0869    2.2758    0.0000 H   0  0  0

+    6.6346   -1.7004    0.0000 H   0  0  0

+    6.4796    2.3593    0.0000 H   0  0  0

+    7.7696    0.3757    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

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+  7 13  2  0

+  9 14  1  0

+ 11 15  2  0

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+ 15 18  1  0

+ 16 19  2  0

+ 16 20  1  0

+ 18 21  2  0

+ 18 22  1  0

+ 19 23  1  0

+ 20 24  2  0

+ 23 25  2  0

+  8 10  1  0

+  9 13  1  0

+ 12 15  1  0

+ 17 19  1  0

+ 24 25  1  0

+  4 26  1  0

+  6 27  1  0

+  7 28  1  0

+  8 29  1  0

+  8 30  1  0

+ 10 31  1  0

+ 10 32  1  0

+ 11 33  1  0

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+ 14 35  1  0

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+ 17 37  1  0

+ 17 38  1  0

+ 20 39  1  0

+ 23 40  1  0

+ 24 41  1  0

+ 25 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+130-15-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.3121    0.7032   -0.0021 C   0  0  0

+   -0.3121   -0.7032   -0.0016 C   0  0  0

+    0.9771    1.4277   -0.0008 C   0  0  0

+   -1.5183    1.3934    0.0018 C   0  0  0

+    0.9771   -1.4277    0.0003 C   0  0  0

+   -1.5183   -1.3934   -0.0024 C   0  0  0

+    2.2428    0.6699    0.0011 C   0  0  0

+    0.9938    2.6424   -0.0017 O   0  0  0

+   -2.7134    0.6908    0.0063 C   0  0  0

+    2.2428   -0.6698    0.0017 C   0  0  0

+    0.9938   -2.6424    0.0012 O   0  0  0

+   -2.7134   -0.6908   -0.0037 C   0  0  0

+   -1.5244    2.4357    0.0000 H   0  0  0

+   -1.5244   -2.4357    0.0000 H   0  0  0

+    3.1496    1.1839    0.0000 H   0  0  0

+   -3.6181    1.2084    0.0000 H   0  0  0

+    3.1496   -1.1837    0.0000 H   0  0  0

+   -3.6181   -1.2084    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+  5 11  2  0

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+  7 10  2  0

+  9 12  1  0

+  4 13  1  0

+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 12 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+54083-22-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 82 87                          1 V2000

+    0.8312    1.2707   -0.4481 C   0  0  0

+    1.1678   -0.0173   -0.7805 C   0  0  0

+    1.8241    2.1754   -0.0500 C   0  0  0

+   -0.5874    1.7774   -0.4984 C   0  0  0

+    0.1444   -1.0388   -1.2059 C   0  0  2

+    2.5062   -0.4290   -0.7288 C   0  0  0

+    3.1595    1.7808    0.0082 C   0  0  0

+    1.4831    3.4455    0.2811 O   0  0  0

+   -1.5748    0.6128   -0.5185 C   0  0  2

+   -1.1541   -0.3564   -1.6299 C   0  0  0

+   -0.1222   -1.9212   -0.1140 O   0  0  0

+    3.5057    0.4587   -0.3364 C   0  0  0

+    2.8314   -1.7025   -1.0632 O   0  0  0

+    4.2036    2.7324    0.4250 C   0  0  0

+   -2.9636    1.1291   -0.7938 C   0  0  0

+   -1.5522   -0.0597    0.7421 O   0  0  0

+    0.1934   -3.2407   -0.5628 C   0  0  1

+    4.9132    0.0259   -0.2804 C   0  0  0

+    5.6152    2.2985    0.4787 C   0  0  0

+    3.9049    3.8725    0.7238 O   0  0  0

+   -3.9009    0.9287    0.0548 N   0  0  0

+   -3.2490    1.8814   -2.0680 C   0  0  0

+    0.4785   -4.1358    0.6453 C   0  0  0

+   -0.9057   -3.7660   -1.3047 O   0  0  0

+    5.9588    0.9770    0.1383 C   0  0  0

+    5.2118   -1.1147   -0.5789 O   0  0  0

+    6.6084    3.1904    0.8698 C   0  0  0

+   -5.1920    1.4087   -0.2011 N   0  0  0

+   -0.7561   -4.1569    1.5537 C   0  0  1

+   -2.0742   -3.6328   -0.4977 C   0  0  2

+    7.2968    0.5750    0.1949 C   0  0  0

+    7.9303    2.7790    0.9185 C   0  0  0

+   -6.1787    1.1976    0.6923 C   0  0  0

+   -1.9747   -4.5600    0.7157 C   0  0  1

+   -0.5558   -5.1369    2.6295 N   0  0  0

+   -3.3085   -4.0029   -1.3226 C   0  0  0

+    8.2738    1.4828    0.5918 C   0  0  0

+    7.6409   -0.6944   -0.1352 O   0  0  0

+   -7.5408    1.7040    0.4223 C   0  0  0

+   -5.9485    0.5907    1.7203 O   0  0  0

+   -1.8224   -5.9100    0.2724 O   0  0  0

+    9.0579   -0.7924    0.0217 C   0  0  0

+   -8.5650    1.4872    1.3455 C   0  0  0

+   -7.8072    2.4064   -0.7545 C   0  0  0

+   -9.8341    1.9630    1.0875 C   0  0  0

+   -9.0805    2.8767   -1.0000 C   0  0  0

+  -10.0926    2.6537   -0.0830 C   0  0  0

+   -0.1403    2.6727    0.0000 H   0  0  0

+   -1.4227    2.3285    0.0000 H   0  0  0

+    1.0028   -1.5532    0.0000 H   0  0  0

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+   -2.1486   -0.4680    0.0000 H   0  0  0

+   -1.3392   -1.3398    0.0000 H   0  0  0

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+   -8.6400    0.4893    0.0000 H   0  0  0

+   -7.1027    3.1171    0.0000 H   0  0  0

+  -10.5419    1.2556    0.0000 H   0  0  0

+   -9.0120    3.8751    0.0000 H   0  0  0

+  -10.9718    3.1316    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+ 44 79  1  0

+ 45 80  1  0

+ 46 81  1  0

+ 47 82  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+872-05-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+    0.5813   -0.3545   -0.1337 C   0  0  0

+   -0.6560    0.5404   -0.0380 C   0  0  0

+    1.8401    0.4933    0.0600 C   0  0  0

+   -1.9148   -0.3074   -0.2318 C   0  0  0

+    3.0774   -0.4016   -0.0356 C   0  0  0

+   -3.1521    0.5875   -0.1361 C   0  0  0

+    4.3362    0.4463    0.1581 C   0  0  0

+   -4.3920   -0.2476   -0.3269 C   0  0  0

+    5.5735   -0.4486    0.0625 C   0  0  0

+   -5.2935   -0.3078    0.6216 C   0  0  0

+   -0.1892   -1.1924    0.0000 H   0  0  0

+    1.3233   -1.2177    0.0000 H   0  0  0

+    0.1145    1.3783    0.0000 H   0  0  0

+   -1.3980    1.4036    0.0000 H   0  0  0

+    2.6106    1.3312    0.0000 H   0  0  0

+    1.0981    1.3565    0.0000 H   0  0  0

+   -2.6853   -1.1453    0.0000 H   0  0  0

+   -1.1728   -1.1706    0.0000 H   0  0  0

+    2.3070   -1.2395    0.0000 H   0  0  0

+    3.8194   -1.2648    0.0000 H   0  0  0

+   -2.3816    1.4254    0.0000 H   0  0  0

+   -3.8941    1.4507    0.0000 H   0  0  0

+    5.1066    1.2842    0.0000 H   0  0  0

+    3.5942    1.3095    0.0000 H   0  0  0

+   -4.0235   -1.3246    0.0000 H   0  0  0

+    4.9064   -1.3709    0.0000 H   0  0  0

+    6.4958   -1.1157    0.0000 H   0  0  0

+    6.2406    0.4737    0.0000 H   0  0  0

+   -5.9271    0.6379    0.0000 H   0  0  0

+   -5.7957   -1.3293    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

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+  8 25  1  0

+  9 26  1  0

+  9 27  1  0

+  9 28  1  0

+ 10 29  1  0

+ 10 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1746-01-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+   -1.1780    0.6957   -0.0059 C   0  0  0

+   -1.1780   -0.6957   -0.0023 C   0  0  0

+    0.0000    1.3762   -0.0065 O   0  0  0

+   -2.3784    1.3864   -0.0030 C   0  0  0

+    0.0000   -1.3762    0.0005 O   0  0  0

+   -2.3784   -1.3864   -0.0012 C   0  0  0

+    1.1780    0.6957   -0.0036 C   0  0  0

+   -3.5757    0.6921    0.0034 C   0  0  0

+    1.1779   -0.6957   -0.0001 C   0  0  0

+   -3.5758   -0.6921   -0.0037 C   0  0  0

+    2.3784    1.3864   -0.0038 C   0  0  0

+   -5.0799    1.5587    0.0076 Cl  0  0  0

+    2.3784   -1.3864    0.0023 C   0  0  0

+   -5.0800   -1.5587   -0.0029 Cl  0  0  0

+    3.5757    0.6921   -0.0004 C   0  0  0

+    3.5757   -0.6921    0.0012 C   0  0  0

+    5.0800    1.5587   -0.0006 Cl  0  0  0

+    5.0800   -1.5587    0.0043 Cl  0  0  0

+   -2.3802    2.4248    0.0000 H   0  0  0

+   -2.3801   -2.4248    0.0000 H   0  0  0

+    2.3802    2.4248    0.0000 H   0  0  0

+    2.3802   -2.4248    0.0000 H   0  0  0

+  1  2  2  0

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+  7  9  2  0

+  8 10  1  0

+ 15 16  1  0

+  4 19  1  0

+  6 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2784-27-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -0.4920   -0.4168   -0.0546 C   0  0  0

+    0.9845   -0.1156   -0.0380 C   0  0  0

+   -1.2912    0.8591   -0.1211 C   0  0  0

+   -0.8284   -1.2986   -1.1857 N   0  0  0

+   -0.8843   -1.2289    1.1637 C   0  0  0

+    1.6240    0.1357    1.1616 C   0  0  0

+    1.6984   -0.0965   -1.2222 C   0  0  0

+   -2.3056    1.0877    0.7900 C   0  0  0

+   -1.0062    1.8033   -1.0894 C   0  0  0

+   -1.3300   -2.4291   -0.6564 C   0  0  0

+   -1.3640   -2.3942    0.6858 N   0  0  0

+   -0.7863   -0.8991    2.3262 O   0  0  0

+    2.9777    0.4117    1.1795 C   0  0  0

+    3.0518    0.1789   -1.2096 C   0  0  0

+   -3.0386    2.2579    0.7289 C   0  0  0

+   -1.7394    2.9739   -1.1505 C   0  0  0

+   -1.7102   -3.3745   -1.3188 O   0  0  0

+    3.6951    0.4366   -0.0075 C   0  0  0

+   -2.7573    3.1998   -0.2432 C   0  0  0

+    5.0266    0.7082    0.0075 O   0  0  0

+   -0.1146   -1.5929    0.0000 H   0  0  0

+    1.4049    0.8760    0.0000 H   0  0  0

+    1.7860   -0.8636    0.0000 H   0  0  0

+   -2.7519    0.4577    0.0000 H   0  0  0

+   -0.2410    1.9058    0.0000 H   0  0  0

+   -2.1220   -2.5407    0.0000 H   0  0  0

+    2.8869    1.1784    0.0000 H   0  0  0

+    3.2732   -0.5607    0.0000 H   0  0  0

+   -3.8037    2.1542    0.0000 H   0  0  0

+   -1.2941    3.6046    0.0000 H   0  0  0

+   -3.1483    3.8655    0.0000 H   0  0  0

+    5.7831    0.8625    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  1  0

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+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+84-15-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -1.2533    0.6987   -0.0439 C   0  0  0

+   -1.2524   -0.7020    0.0484 C   0  0  0

+    0.0277    1.4432   -0.0940 C   0  0  0

+   -2.4640    1.3845   -0.0940 C   0  0  0

+    0.0295   -1.4450    0.0967 C   0  0  0

+   -2.4622   -1.3896    0.0947 C   0  0  0

+    0.8771    1.3011   -1.1900 C   0  0  0

+    0.3848    2.2925    0.9524 C   0  0  0

+   -3.6543    0.6870   -0.0528 C   0  0  0

+    0.3897   -2.2877   -0.9534 C   0  0  0

+    0.8821   -1.2991    1.1903 C   0  0  0

+   -3.6534   -0.6938    0.0498 C   0  0  0

+    2.0684    1.9968   -1.2311 C   0  0  0

+    1.5783    2.9829    0.9004 C   0  0  0

+    1.5844   -2.9770   -0.9028 C   0  0  0

+    2.0739   -1.9932    1.2298 C   0  0  0

+    2.4201    2.8335   -0.1875 C   0  0  0

+    2.4235   -2.8327    0.1871 C   0  0  0

+   -2.4716    2.4189    0.0000 H   0  0  0

+   -2.4683   -2.4240    0.0000 H   0  0  0

+    1.0637    0.2836    0.0000 H   0  0  0

+   -0.3914    2.9763    0.0000 H   0  0  0

+   -4.5520    1.2010    0.0000 H   0  0  0

+   -0.3841   -2.9742    0.0000 H   0  0  0

+    1.0662   -0.2812    0.0000 H   0  0  0

+   -4.5504   -1.2090    0.0000 H   0  0  0

+    2.8460    1.3147    0.0000 H   0  0  0

+    1.3988    4.0016    0.0000 H   0  0  0

+    1.4028   -3.9954    0.0000 H   0  0  0

+    2.8523   -1.3119    0.0000 H   0  0  0

+    3.3286    3.3282    0.0000 H   0  0  0

+    3.3298   -3.3313    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+ 10 15  1  0

+ 11 16  2  0

+ 13 17  2  0

+ 15 18  2  0

+  9 12  1  0

+ 14 17  1  0

+ 16 18  1  0

+  4 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+104-82-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.3027    0.0025   -0.5558 C   0  0  0

+    0.3628   -1.1957   -0.3741 C   0  0  0

+    0.3643    1.1986   -0.3695 C   0  0  0

+   -1.7537    0.0043   -0.9629 C   0  0  0

+    1.6951   -1.1974   -0.0063 C   0  0  0

+    1.6969    1.1969   -0.0015 C   0  0  0

+   -2.7916   -0.0020    0.5114 Cl  0  0  0

+    2.3623   -0.0009    0.1800 C   0  0  0

+    3.8150   -0.0027    0.5806 C   0  0  0

+   -0.1589   -2.0809    0.0000 H   0  0  0

+   -0.1555    2.0849    0.0000 H   0  0  0

+   -1.2410    0.8947    0.0000 H   0  0  0

+   -2.2707    0.8922    0.0000 H   0  0  0

+    2.2149   -2.0837    0.0000 H   0  0  0

+    2.2185    2.0821    0.0000 H   0  0  0

+    3.8137   -1.0302    0.0000 H   0  0  0

+    4.8425   -0.0040    0.0000 H   0  0  0

+    3.8163    1.0248    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  8  9  1  0

+  6  8  2  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+90594-13-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+    0.2993   -0.4900   -0.0007 C   0  0  0

+   -1.0815   -0.4444   -0.0005 N   0  0  0

+    0.7352    0.8490    0.0003 C   0  0  0

+    1.1765   -1.4812    0.0031 N   0  0  0

+   -1.4471    0.8786    0.0007 C   0  0  0

+   -2.0314   -1.4249   -0.0015 C   0  0  0

+   -0.3581    1.6335    0.0011 N   0  0  0

+    2.1114    1.1150   -0.0001 C   0  0  0

+    2.4732   -1.2581    0.0018 C   0  0  0

+   -2.8174    1.2195    0.0008 C   0  0  0

+   -3.3441   -1.1125   -0.0015 C   0  0  0

+    2.9848    0.0386   -0.0015 C   0  0  0

+   -3.7516    0.2320   -0.0003 C   0  0  0

+    4.3673    0.2516   -0.0020 N   0  0  0

+   -1.7422   -2.4164    0.0000 H   0  0  0

+    2.4647    2.0855    0.0000 H   0  0  0

+    3.1248   -2.0594    0.0000 H   0  0  0

+   -3.1074    2.2107    0.0000 H   0  0  0

+   -4.0519   -1.8646    0.0000 H   0  0  0

+   -4.7568    0.4692    0.0000 H   0  0  0

+    5.0139   -0.5538    0.0000 H   0  0  0

+    4.7415    1.2142    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+ 10 13  2  0

+ 12 14  1  0

+  5  7  2  0

+  9 12  1  0

+ 11 13  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 13 20  1  0

+ 14 21  1  0

+ 14 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146795-35-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -1.1308   -0.3493    0.0616 C   0  0  0

+   -2.2020    0.6148    0.0329 C   0  0  0

+    0.2787    0.0697    0.1228 C   0  0  0

+   -1.4856   -1.6822    0.0351 C   0  0  0

+   -3.4591    0.1329   -0.0227 C   0  0  0

+    1.2567   -0.8573    0.1484 N   0  0  0

+    0.5610    1.2526    0.1502 O   0  0  0

+   -3.2154   -1.6314   -0.0268 S   0  0  0

+   -4.7328    0.8863   -0.0622 N   0  3  0

+    2.5975   -0.4623    0.0734 C   0  0  0

+   -5.7928    0.2884   -0.1117 O   0  0  0

+   -4.7207    2.1042   -0.0453 O   0  5  0

+    3.5990   -1.4183   -0.0359 C   0  0  0

+    2.9277    0.8860    0.1024 C   0  0  0

+    4.9211   -1.0265   -0.1098 C   0  0  0

+    4.2514    1.2736    0.0282 C   0  0  0

+    5.2487    0.3188   -0.0749 C   0  0  0

+    6.5427    0.7000   -0.1473 F   0  0  0

+   -2.0132    1.6329    0.0000 H   0  0  0

+   -0.8667   -2.5124    0.0000 H   0  0  0

+    1.0145   -1.8641    0.0000 H   0  0  0

+    3.3558   -2.4249    0.0000 H   0  0  0

+    2.1793    1.6017    0.0000 H   0  0  0

+    5.6711   -1.7405    0.0000 H   0  0  0

+    4.4969    2.2796    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 17 18  1  0

+  5  8  1  0

+ 16 17  2  0

+  2 19  1  0

+  4 20  1  0

+  6 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+530-62-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.0211   -0.9107    0.0769 C   0  0  0

+   -0.0462   -2.1197    0.1841 O   0  0  0

+    1.1598   -0.2627    0.0305 N   0  0  0

+   -1.1740   -0.2170   -0.0013 N   0  0  0

+    2.1756   -0.4754   -0.8716 C   0  0  0

+    1.5727    0.7329    0.8654 C   0  0  0

+   -2.4421   -0.7119    0.1933 C   0  0  0

+   -1.3051    1.1105   -0.2827 C   0  0  0

+    3.1614    0.3830   -0.5563 C   0  0  0

+    2.7681    1.1062    0.5043 N   0  0  0

+   -3.2913    0.3162    0.0203 C   0  0  0

+   -2.5727    1.4131   -0.2683 N   0  0  0

+    2.4229   -1.4241    0.0000 H   0  0  0

+    0.9115    1.4568    0.0000 H   0  0  0

+   -2.6886   -1.6608    0.0000 H   0  0  0

+   -0.5664    1.7551    0.0000 H   0  0  0

+    4.1263    0.2093    0.0000 H   0  0  0

+   -4.2702    0.2621    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  1  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  1  0

+  8  4  1  0

+  9  5  2  0

+ 10  6  2  0

+ 11  7  2  0

+ 12  8  2  0

+  9 10  1  0

+ 11 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+119-34-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.3129    0.1533    0.0112 C   0  0  0

+   -0.0988   -1.2126   -0.0971 C   0  0  0

+    0.7620    1.0169    0.0939 C   0  0  0

+   -1.6935    0.6863    0.0321 N   0  3  0

+    1.1949   -1.7128   -0.1225 C   0  0  0

+   -1.1576   -2.0622   -0.1780 O   0  0  0

+    2.0571    0.5171    0.0686 C   0  0  0

+   -1.9730    1.6788   -0.6163 O   0  0  0

+   -2.5501    0.1325    0.6977 O   0  5  0

+    2.2706   -0.8509   -0.0399 C   0  0  0

+    3.1466    1.3913    0.1518 N   0  0  0

+    0.6027    2.0415    0.0000 H   0  0  0

+    1.3532   -2.7376    0.0000 H   0  0  0

+   -1.9664   -2.7112    0.0000 H   0  0  0

+    3.2373   -1.2261    0.0000 H   0  0  0

+    4.1130    1.0154    0.0000 H   0  0  0

+    2.9890    2.4162    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  7 11  1  0

+  7 10  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+ 10 15  1  0

+ 11 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+102-01-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+    1.4529    0.5013   -0.2200 C   0  0  0

+    0.1874    1.0673   -0.4105 N   0  0  0

+    1.7616   -0.7230   -0.7977 C   0  0  0

+    2.4048    1.1658    0.5425 C   0  0  0

+   -0.9191    0.3648   -0.0965 C   0  0  0

+    3.0117   -1.2790   -0.6077 C   0  0  0

+    3.6527    0.6046    0.7287 C   0  0  0

+   -2.2818    0.9213   -0.4195 C   0  0  0

+   -0.8182   -0.7152    0.4461 O   0  0  0

+    3.9551   -0.6178    0.1567 C   0  0  0

+   -3.3413   -0.0512    0.0309 C   0  0  0

+   -4.7983    0.2715   -0.1785 C   0  0  0

+   -3.0226   -1.0890    0.5597 O   0  0  0

+    0.1161    2.0477    0.0000 H   0  0  0

+    1.0095   -1.3560    0.0000 H   0  0  0

+    2.3131    2.1445    0.0000 H   0  0  0

+    3.1063   -2.2574    0.0000 H   0  0  0

+    4.4075    1.2344    0.0000 H   0  0  0

+   -1.7810    1.7672    0.0000 H   0  0  0

+   -3.0453    1.5404    0.0000 H   0  0  0

+    4.8756   -0.9627    0.0000 H   0  0  0

+   -4.5857    1.2312    0.0000 H   0  0  0

+   -5.7580    0.4841    0.0000 H   0  0  0

+   -5.0109   -0.6882    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  2  0

+  6 10  2  0

+  8 11  1  0

+ 11 12  1  0

+ 11 13  2  0

+  7 10  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146-68-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 43                          1 V2000

+   -0.2163    5.6131   -0.0861 N   0  3  0

+   -0.0059    6.3994    0.8201 O   0  5  0

+   -0.9445    5.9292   -1.0099 O   0  0  0

+    0.4180    4.2758   -0.0678 C   0  0  0

+    0.1779    3.3845   -1.0977 C   0  0  0

+    1.2538    3.9230    0.9767 C   0  0  0

+    0.7675    2.1361   -1.0844 C   0  0  0

+    1.8472    2.6769    0.9975 C   0  0  0

+    1.6038    1.7754   -0.0336 C   0  0  0

+    2.2002    0.5170   -0.0161 N   0  0  0

+    1.5374   -0.7195    0.0057 N   0  3  0

+    3.4668    0.2683   -0.0227 N   0  0  0

+    2.4459   -1.6364    0.0159 N   0  0  0

+    0.1594   -0.9198    0.0155 C   0  0  0

+    3.6341   -1.0469   -0.0013 C   0  0  0

+   -0.4424   -1.6752   -0.9852 C   0  0  0

+   -0.6181   -0.3695    1.0293 C   0  0  0

+    4.9420   -1.7476   -0.0003 C   0  0  0

+   -1.8088   -1.8720   -0.9719 C   0  0  0

+   -1.9835   -0.5706    1.0358 C   0  0  0

+    4.9893   -3.1398    0.0235 C   0  0  0

+    6.1276   -1.0156   -0.0289 C   0  0  0

+   -2.5795   -1.3186    0.0353 C   0  0  0

+    6.2088   -3.7865    0.0244 C   0  0  0

+    7.3412   -1.6725   -0.0277 C   0  0  0

+   -4.6525   -1.6205    0.0504 I   0  0  0

+    7.3823   -3.0550    0.0017 C   0  0  0

+   -0.8530    3.2925    0.0000 H   0  0  0

+    1.9690    4.6712    0.0000 H   0  0  0

+    0.0482    1.3919    0.0000 H   0  0  0

+    2.8780    2.7703    0.0000 H   0  0  0

+    0.0724   -2.5731    0.0000 H   0  0  0

+   -0.3773    0.6371    0.0000 H   0  0  0

+   -2.0547   -2.8774    0.0000 H   0  0  0

+   -2.4997    0.3265    0.0000 H   0  0  0

+    4.1116   -3.6884    0.0000 H   0  0  0

+    6.0981    0.0190    0.0000 H   0  0  0

+    6.2449   -4.8209    0.0000 H   0  0  0

+    8.2224   -1.1296    0.0000 H   0  0  0

+    8.2947   -3.5438    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

+  7  5  1  0

+  8  6  2  0

+  9  7  2  0

+ 10  9  1  0

+ 11 10  1  0

+ 12 10  1  0

+ 13 11  2  0

+ 14 11  1  0

+ 15 12  2  0

+ 16 14  2  0

+ 17 14  1  0

+ 18 15  1  0

+ 19 16  1  0

+ 20 17  2  0

+ 21 18  2  0

+ 22 18  1  0

+ 23 19  2  0

+ 24 21  1  0

+ 25 22  2  0

+ 26 23  1  0

+ 27 24  2  0

+  8  9  1  0

+ 13 15  1  0

+ 20 23  1  0

+ 25 27  1  0

+  5 28  1  0

+  6 29  1  0

+  7 30  1  0

+  8 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+ 24 38  1  0

+ 25 39  1  0

+ 27 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+89-72-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+    0.0596    0.1005   -0.1019 C   0  0  0

+    0.9796   -0.9311    0.0144 C   0  0  0

+    0.4872    1.4137   -0.0621 C   0  0  0

+   -1.4043   -0.2109   -0.2778 C   0  0  0

+    2.3275   -0.6411    0.1705 C   0  0  0

+    0.5615   -2.2236   -0.0241 O   0  0  0

+    1.8307    1.7000    0.0935 C   0  0  0

+   -2.1975    0.3952    0.8816 C   0  0  0

+   -1.8971    0.3836   -1.5987 C   0  0  0

+    2.7499    0.6734    0.2097 C   0  0  0

+   -3.6838    0.0790    0.7030 C   0  0  0

+   -0.2047    2.1822    0.0000 H   0  0  0

+   -1.6314   -1.2197    0.0000 H   0  0  0

+    3.0216   -1.4076    0.0000 H   0  0  0

+    0.2432   -3.2075    0.0000 H   0  0  0

+    2.1514    2.6831    0.0000 H   0  0  0

+   -1.3948    1.0471    0.0000 H   0  0  0

+   -2.6434    1.3282    0.0000 H   0  0  0

+   -1.1010    1.0435    0.0000 H   0  0  0

+   -2.5570    1.1797    0.0000 H   0  0  0

+   -2.6932   -0.2763    0.0000 H   0  0  0

+    3.7613    0.8886    0.0000 H   0  0  0

+   -3.8990    1.0904    0.0000 H   0  0  0

+   -4.6952   -0.1362    0.0000 H   0  0  0

+   -3.4686   -0.9324    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  4  9  1  0

+  5 10  2  0

+  8 11  1  0

+  7 10  1  0

+  3 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+ 11 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+280-57-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    1.2805    0.0000    0.0008 N   0  0  0

+    0.7627   -0.0002   -1.3669 C   0  0  0

+    0.7630    1.1846    0.6828 C   0  0  0

+    0.7630   -1.1844    0.6832 C   0  0  0

+   -0.7628   -0.0002   -1.3669 C   0  0  0

+   -0.7630    1.1846    0.6829 C   0  0  0

+   -0.7629   -1.1844    0.6831 C   0  0  0

+   -1.2805    0.0000    0.0008 N   0  0  0

+    0.2780   -0.8399    0.0000 H   0  0  0

+    1.2477   -0.8397    0.0000 H   0  0  0

+    1.6962    1.4475    0.0000 H   0  0  0

+    0.6303    2.1450    0.0000 H   0  0  0

+    0.6303   -2.1448    0.0000 H   0  0  0

+    1.6962   -1.4473    0.0000 H   0  0  0

+   -1.2478   -0.8397    0.0000 H   0  0  0

+   -0.2781   -0.8399    0.0000 H   0  0  0

+   -0.6303    2.1450    0.0000 H   0  0  0

+   -1.6962    1.4475    0.0000 H   0  0  0

+   -1.6961   -1.4474    0.0000 H   0  0  0

+   -0.6302   -2.1448    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  6  8  1  0

+  7  8  1  0

+  2  9  1  0

+  2 10  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+111712-45-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 43                          1 V2000

+    0.0056    0.0175    0.7792 P   0  0  0

+   -1.0954    1.0696    1.3016 O   0  0  0

+    1.4629    0.4637    1.2981 O   0  0  0

+   -0.3408   -1.4485    1.3475 O   0  0  0

+   -0.0034   -0.0122   -0.7005 O   0  0  0

+   -0.8121    2.3157    0.6620 C   0  0  0

+    2.4059   -0.4249    0.6955 C   0  0  0

+   -1.5787   -1.8408    0.7511 C   0  0  0

+   -2.0992    2.8852    0.0621 C   0  0  0

+   -0.2493    3.2998    1.6894 C   0  0  0

+    3.5540    0.3846    0.0892 C   0  0  0

+    2.9589   -1.3781    1.7568 C   0  0  0

+   -1.4333   -3.2389    0.1469 C   0  0  0

+   -2.6758   -1.8577    1.8175 C   0  0  0

+   -2.5134    2.0449   -1.1475 C   0  0  0

+   -3.5277    2.8394    1.4120 Br  0  0  0

+    3.0443    1.1604   -1.1270 C   0  0  0

+    4.2451    1.6465    1.4290 Br  0  0  0

+   -0.5455   -3.1670   -1.0971 C   0  0  0

+   -0.6136   -4.4418    1.4683 Br  0  0  0

+   -4.1673    2.7767   -1.9184 Br  0  0  0

+    4.5540    2.0555   -2.0130 Br  0  0  0

+   -0.5057   -4.9250   -1.9762 Br  0  0  0

+    0.1699    1.9331    0.0000 H   0  0  0

+    1.5801   -1.0797    0.0000 H   0  0  0

+   -1.7478   -0.8005    0.0000 H   0  0  0

+   -1.8978    3.9197    0.0000 H   0  0  0

+    0.6656    2.7766    0.0000 H   0  0  0

+    0.2739    4.2147    0.0000 H   0  0  0

+   -1.1642    3.8230    0.0000 H   0  0  0

+    4.3401   -0.3173    0.0000 H   0  0  0

+    2.0473   -1.9070    0.0000 H   0  0  0

+    3.4878   -2.2897    0.0000 H   0  0  0

+    3.8705   -0.8492    0.0000 H   0  0  0

+   -2.4230   -3.6012    0.0000 H   0  0  0

+   -2.6920   -0.8039    0.0000 H   0  0  0

+   -3.7296   -1.8739    0.0000 H   0  0  0

+   -2.6596   -2.9115    0.0000 H   0  0  0

+   -2.9531    1.0871    0.0000 H   0  0  0

+   -1.5618    1.5920    0.0000 H   0  0  0

+    2.4929    2.0586    0.0000 H   0  0  0

+    2.1547    0.5953    0.0000 H   0  0  0

+    0.5075   -3.1227    0.0000 H   0  0  0

+   -0.6102   -2.1151    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  1  0

+  6 10  1  0

+  7 11  1  0

+  7 12  1  0

+  8 13  1  0

+  8 14  1  0

+  9 15  1  0

+  9 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 13 19  1  0

+ 13 20  1  0

+ 15 21  1  0

+ 17 22  1  0

+ 19 23  1  0

+  6 24  1  0

+  7 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 10 30  1  0

+ 11 31  1  0

+ 12 32  1  0

+ 12 33  1  0

+ 12 34  1  0

+ 13 35  1  0

+ 14 36  1  0

+ 14 37  1  0

+ 14 38  1  0

+ 15 39  1  0

+ 15 40  1  0

+ 17 41  1  0

+ 17 42  1  0

+ 19 43  1  0

+ 19 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2381-21-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+    0.9457    0.1246   -0.0020 C   0  0  0

+   -0.4938   -0.1847   -0.0016 C   0  0  0

+    1.3550    1.3711   -0.0013 C   0  0  0

+    1.9049   -0.9946    0.0029 C   0  0  0

+   -1.3789    0.7836    0.0000 C   0  0  0

+   -0.9086   -1.5991   -0.0024 C   0  0  0

+    0.3652    2.4617    0.0002 C   0  0  0

+    2.7996    1.6574   -0.0016 C   0  0  0

+    1.4011   -2.3761    0.0074 C   0  0  0

+    3.1943   -0.7359    0.0027 C   0  0  0

+   -0.9245    2.1846    0.0016 C   0  0  0

+   -2.8137    0.4513    0.0006 C   0  0  0

+    0.1183   -2.6518   -0.0044 C   0  0  0

+   -2.1905   -1.8929   -0.0019 C   0  0  0

+    3.6625    0.6618   -0.0026 C   0  0  0

+   -3.1914   -0.8108   -0.0005 C   0  0  0

+   -3.8451    1.5500    0.0030 C   0  0  0

+    0.7030    3.5123    0.0000 H   0  0  0

+    3.1578    2.7013    0.0000 H   0  0  0

+    2.1258   -3.2084    0.0000 H   0  0  0

+    3.9243   -1.5636    0.0000 H   0  0  0

+   -1.6641    3.0037    0.0000 H   0  0  0

+   -0.2005   -3.7084    0.0000 H   0  0  0

+   -2.5161   -2.9474    0.0000 H   0  0  0

+    4.7451    0.8761    0.0000 H   0  0  0

+   -4.2665   -1.0601    0.0000 H   0  0  0

+   -3.0405    2.3053    0.0000 H   0  0  0

+   -4.6004    2.3546    0.0000 H   0  0  0

+   -4.6497    0.7947    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  8 15  2  0

+ 12 16  2  0

+ 12 17  1  0

+  7 11  2  0

+  9 13  2  0

+ 10 15  1  0

+ 14 16  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+623-10-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.8201   -0.3066    0.0023 C   0  0  0

+    0.0585   -1.3823    0.0013 C   0  0  0

+   -0.3243    0.9912    0.0019 C   0  0  0

+   -2.1990   -0.5292   -0.0020 N   0  0  0

+    1.4216   -1.1587   -0.0002 C   0  0  0

+    1.0395    1.2076    0.0005 C   0  0  0

+   -3.0933    0.5687   -0.0010 O   0  0  0

+    1.9116    0.1342   -0.0006 C   0  0  0

+    3.3993    0.3743   -0.0016 C   0  0  0

+   -0.3101   -2.3566    0.0000 H   0  0  0

+   -0.9806    1.8001    0.0000 H   0  0  0

+   -2.5695   -1.5028    0.0000 H   0  0  0

+    2.0811   -1.9650    0.0000 H   0  0  0

+    1.4119    2.1804    0.0000 H   0  0  0

+   -3.7512    1.3764    0.0000 H   0  0  0

+    3.5653   -0.6541    0.0000 H   0  0  0

+    4.4277    0.5403    0.0000 H   0  0  0

+    3.2333    1.4027    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  8  9  1  0

+  6  8  1  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+613-13-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.8811    0.5600   -0.0047 C   0  0  0

+   -0.7643   -0.9023   -0.0021 C   0  0  0

+    0.2644    1.3553   -0.0044 C   0  0  0

+   -2.1668    1.1384   -0.0015 C   0  0  0

+    0.4921   -1.5048    0.0006 C   0  0  0

+   -1.9433   -1.6794   -0.0019 C   0  0  0

+    1.5205    0.7521   -0.0017 C   0  0  0

+   -3.2672    0.3316    0.0039 C   0  0  0

+    1.6369   -0.7099    0.0008 C   0  0  0

+   -3.1522   -1.0651   -0.0041 C   0  0  0

+    2.7008    1.5265   -0.0010 C   0  0  0

+   -4.5369    0.9108    0.0070 N   0  0  0

+    2.9248   -1.2875    0.0031 C   0  0  0

+    3.9084    0.9067    0.0021 C   0  0  0

+    4.0192   -0.4843    0.0029 C   0  0  0

+    0.1812    2.3985    0.0000 H   0  0  0

+   -2.2764    2.1792    0.0000 H   0  0  0

+    0.5756   -2.5480    0.0000 H   0  0  0

+   -1.8844   -2.7243    0.0000 H   0  0  0

+   -4.0210   -1.6486    0.0000 H   0  0  0

+    2.6451    2.5716    0.0000 H   0  0  0

+   -4.6368    1.9526    0.0000 H   0  0  0

+   -5.3891    0.3034    0.0000 H   0  0  0

+    3.0353   -2.3282    0.0000 H   0  0  0

+    4.7792    1.4873    0.0000 H   0  0  0

+    4.9709   -0.9197    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 11 14  2  0

+ 13 15  2  0

+  7  9  1  0

+  8 10  2  0

+ 14 15  1  0

+  3 16  1  0

+  4 17  1  0

+  5 18  1  0

+  6 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13104-21-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+    0.9200   -0.3713   -0.2729 C   0  0  0

+   -0.5482   -0.2089   -0.1826 C   0  0  0

+    1.6425   -0.8374    0.8272 C   0  0  0

+    1.5866   -0.0648   -1.4590 C   0  0  0

+   -1.3580   -1.2983   -0.2519 O   0  0  0

+   -1.0760    1.0050   -0.0334 C   0  0  0

+    3.0121   -0.9867    0.7366 C   0  0  0

+    0.8208   -1.2278    2.3057 Cl  0  0  0

+    2.9556   -0.2181   -1.5376 C   0  0  0

+   -2.8711   -0.7507   -0.3050 P   0  0  0

+    0.0489    2.5235    0.0340 Br  0  0  0

+    3.6682   -0.6751   -0.4421 C   0  0  0

+   -3.8814   -1.9855   -0.5209 O   0  0  0

+   -3.2213   -0.0064    1.0790 O   0  0  0

+   -3.0113    0.2035   -1.4276 O   0  0  0

+    5.3905   -0.8647   -0.5490 Cl  0  0  0

+   -3.5382   -2.5862   -1.7713 C   0  0  0

+   -4.5952    0.3794    1.0043 C   0  0  0

+    1.4267    0.9278    0.0000 H   0  0  0

+   -2.0749    1.1191    0.0000 H   0  0  0

+    3.1796   -1.9781    0.0000 H   0  0  0

+    3.2917    0.7295    0.0000 H   0  0  0

+   -4.4112   -3.0850    0.0000 H   0  0  0

+   -3.0394   -3.4592    0.0000 H   0  0  0

+   -2.6652   -2.0874    0.0000 H   0  0  0

+   -4.3234    1.3474    0.0000 H   0  0  0

+   -5.5632    0.6512    0.0000 H   0  0  0

+   -4.8670   -0.5886    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+  7 12  1  0

+ 10 13  1  0

+ 10 14  1  0

+ 10 15  2  0

+ 12 16  1  0

+ 13 17  1  0

+ 14 18  1  0

+  9 12  2  0

+  4 19  1  0

+  6 20  1  0

+  7 21  1  0

+  9 22  1  0

+ 17 23  1  0

+ 17 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+25265-71-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+    2.3934   -0.1338   -0.3349 C   0  0  0

+    1.1362    0.7202   -0.1590 C   0  0  0

+    3.6098    0.7784   -0.5051 C   0  0  0

+    2.5741   -0.9585    0.8181 O   0  0  0

+    0.0000   -0.1318    0.0000 O   0  0  0

+   -1.1362    0.7202    0.1589 C   0  0  0

+   -2.3934   -0.1338    0.3349 C   0  0  0

+   -3.6098    0.7784    0.5050 C   0  0  0

+   -2.5741   -0.9586   -0.8180 O   0  0  0

+    1.4803   -0.7517    0.0000 H   0  0  0

+    1.8523    1.5585    0.0000 H   0  0  0

+    0.3818    1.5241    0.0000 H   0  0  0

+    4.2713   -0.1036    0.0000 H   0  0  0

+    4.4918    1.4399    0.0000 H   0  0  0

+    2.9483    1.6604    0.0000 H   0  0  0

+    2.8101   -2.0354    0.0000 H   0  0  0

+   -0.3818    1.5241    0.0000 H   0  0  0

+   -1.8523    1.5585    0.0000 H   0  0  0

+   -1.4803   -0.7517    0.0000 H   0  0  0

+   -2.9483    1.6604    0.0000 H   0  0  0

+   -4.4918    1.4399    0.0000 H   0  0  0

+   -4.2713   -0.1036    0.0000 H   0  0  0

+   -2.8100   -2.0356    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  5  6  1  0

+  6  7  1  0

+  7  8  1  0

+  7  9  1  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  3 13  1  0

+  3 14  1  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+  8 21  1  0

+  8 22  1  0

+  9 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+151258-40-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    1.0133   -0.0442    0.0069 C   0  0  0

+   -0.0667   -1.0452    0.0930 C   0  0  0

+    0.4509    1.2427   -0.0865 C   0  0  0

+    2.4226   -0.1789    0.0100 C   0  0  0

+   -1.2694   -0.3624   -0.0062 C   0  0  0

+   -0.1458   -2.4317    0.2425 C   0  0  0

+   -1.0057    1.1038   -0.0161 C   0  0  0

+    1.2889    2.3620   -0.2180 C   0  0  0

+    3.2383    0.9714   -0.1097 C   0  0  0

+    3.0250   -1.4408    0.1314 C   0  0  0

+   -2.5183   -0.9720   -0.0746 C   0  0  0

+   -1.3855   -3.0457    0.2311 C   0  0  0

+   -2.0633    1.9216    0.0076 C   0  0  0

+    2.6397    2.2396   -0.2313 C   0  0  0

+    4.6362    0.8286   -0.1022 C   0  0  0

+    4.3833   -1.5428    0.1348 C   0  0  0

+   -3.6769   -0.0463   -0.3071 C   0  0  0

+   -2.5714   -2.3353    0.0634 C   0  0  0

+   -3.4313    1.3420    0.2646 C   0  0  0

+    5.1869   -0.4110    0.0186 C   0  0  0

+   -3.9322    0.0544   -1.7096 O   0  0  0

+   -3.6873    1.3303    1.6704 O   0  0  0

+    0.7264   -3.0081    0.0000 H   0  0  0

+    0.8637    3.3171    0.0000 H   0  0  0

+    2.4345   -2.3036    0.0000 H   0  0  0

+   -1.4272   -4.0904    0.0000 H   0  0  0

+   -1.9291    2.9584    0.0000 H   0  0  0

+    3.2387    3.0965    0.0000 H   0  0  0

+    5.2498    1.6751    0.0000 H   0  0  0

+    4.8279   -2.4891    0.0000 H   0  0  0

+   -4.2008   -0.9510    0.0000 H   0  0  0

+   -3.4909   -2.8329    0.0000 H   0  0  0

+   -3.6627    2.3616    0.0000 H   0  0  0

+    6.2272   -0.5150    0.0000 H   0  0  0

+   -4.9048    0.4380    0.0000 H   0  0  0

+   -4.7317    1.2826    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  2  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  2  0

+ 11 17  1  0

+ 11 18  2  0

+ 13 19  1  0

+ 15 20  2  0

+ 17 21  1  0

+ 19 22  1  0

+  5  7  1  0

+  9 14  1  0

+ 12 18  1  0

+ 16 20  1  0

+ 17 19  1  0

+  6 23  1  0

+  8 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+122-14-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+   -0.0636    0.2413    0.9483 C   0  0  0

+   -1.3628    0.4354    1.2967 O   0  0  0

+    0.6459    1.2543    0.3202 C   0  0  0

+    0.5570   -0.9683    1.2254 C   0  0  0

+   -2.2595   -0.1523    0.0955 P   0  0  0

+    1.9666    1.0545   -0.0331 C   0  0  0

+    1.8775   -1.1631    0.8702 C   0  0  0

+   -1.9226   -1.7129   -0.1117 O   0  0  0

+   -3.8191    0.0167    0.4578 O   0  0  0

+   -1.8820    0.7785   -1.4742 S   0  0  0

+    2.5809   -0.1538    0.2386 C   0  0  0

+    2.7381    2.1546   -0.7155 C   0  0  0

+   -2.8118   -2.1970   -1.1202 C   0  0  0

+   -4.0327    1.4038    0.7267 C   0  0  0

+    3.9954   -0.3654   -0.1418 N   0  3  0

+    4.2780   -1.1657   -1.0154 O   0  0  0

+    4.8770    0.2607    0.4188 O   0  5  0

+    0.2516    2.1745    0.0000 H   0  0  0

+   -0.0260   -1.7821    0.0000 H   0  0  0

+    2.2746   -2.0821    0.0000 H   0  0  0

+    3.5577    1.5798    0.0000 H   0  0  0

+    3.3129    2.9742    0.0000 H   0  0  0

+    1.9185    2.7294    0.0000 H   0  0  0

+   -3.2905   -1.3178    0.0000 H   0  0  0

+   -3.6910   -2.6757    0.0000 H   0  0  0

+   -2.3331   -3.0762    0.0000 H   0  0  0

+   -3.0433    1.5562    0.0000 H   0  0  0

+   -4.1851    2.3932    0.0000 H   0  0  0

+   -5.0221    1.2514    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  1  0

+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 15 16  2  0

+ 15 17  1  0

+  7 11  1  0

+  3 18  1  0

+  4 19  1  0

+  7 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+143-07-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 37                          1 V2000

+    1.7538   -0.6487    0.0000 C   0  0  0

+    0.5415    0.2847    0.0000 C   0  0  0

+    3.0379    0.1832    0.0000 C   0  0  0

+   -0.7426   -0.5472    0.0000 C   0  0  0

+    4.2502   -0.7501    0.0000 C   0  0  0

+   -1.9549    0.3862    0.0000 C   0  0  0

+    5.5150    0.0693    0.0000 C   0  0  0

+   -3.2390   -0.4457    0.0000 C   0  0  0

+    6.7103   -0.5414    0.0000 O   0  0  0

+    5.4531    1.2759    0.0000 O   0  0  0

+   -4.4513    0.4877    0.0000 C   0  0  0

+   -5.7354   -0.3442    0.0000 C   0  0  0

+   -6.9477    0.5891    0.0000 C   0  0  0

+   -8.2318   -0.2428    0.0000 C   0  0  0

+    0.9555   -1.4730    0.0000 H   0  0  0

+    2.4826   -1.5351    0.0000 H   0  0  0

+    1.3398    1.1090    0.0000 H   0  0  0

+   -0.1873    1.1711    0.0000 H   0  0  0

+    3.8362    1.0075    0.0000 H   0  0  0

+    2.3091    1.0696    0.0000 H   0  0  0

+   -1.5409   -1.3715    0.0000 H   0  0  0

+   -0.0138   -1.4336    0.0000 H   0  0  0

+    3.4519   -1.5744    0.0000 H   0  0  0

+    4.9790   -1.6365    0.0000 H   0  0  0

+   -1.1566    1.2105    0.0000 H   0  0  0

+   -2.6837    1.2726    0.0000 H   0  0  0

+   -4.0373   -1.2700    0.0000 H   0  0  0

+   -2.5102   -1.3321    0.0000 H   0  0  0

+    7.7322   -1.0635    0.0000 H   0  0  0

+   -3.6530    1.3120    0.0000 H   0  0  0

+   -5.1801    1.3741    0.0000 H   0  0  0

+   -6.5337   -1.1685    0.0000 H   0  0  0

+   -5.0066   -1.2306    0.0000 H   0  0  0

+   -6.1494    1.4134    0.0000 H   0  0  0

+   -7.6765    1.4755    0.0000 H   0  0  0

+   -8.8557    0.7203    0.0000 H   0  0  0

+   -9.1949   -0.8667    0.0000 H   0  0  0

+   -7.6079   -1.2059    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  7 10  2  0

+  8 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+  1 15  1  0

+  1 16  1  0

+  2 17  1  0

+  2 18  1  0

+  3 19  1  0

+  3 20  1  0

+  4 21  1  0

+  4 22  1  0

+  5 23  1  0

+  5 24  1  0

+  6 25  1  0

+  6 26  1  0

+  8 27  1  0

+  8 28  1  0

+  9 29  1  0

+ 11 30  1  0

+ 11 31  1  0

+ 12 32  1  0

+ 12 33  1  0

+ 13 34  1  0

+ 13 35  1  0

+ 14 36  1  0

+ 14 37  1  0

+ 14 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+55-21-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.1646    0.0044    0.0033 C   0  0  0

+    0.5364   -1.2028    0.0029 C   0  0  0

+    0.5363    1.2112    0.0009 C   0  0  0

+   -1.6430    0.0045    0.0001 C   0  0  0

+    1.9157   -1.1959    0.0002 C   0  0  0

+    1.9160    1.2041   -0.0018 C   0  0  0

+   -2.3169    1.1717    0.0004 N   0  0  0

+   -2.2509   -1.0482   -0.0029 O   0  0  0

+    2.6046    0.0043   -0.0022 C   0  0  0

+    0.0210   -2.1033    0.0000 H   0  0  0

+    0.0210    2.1117    0.0000 H   0  0  0

+    2.4378   -2.0925    0.0000 H   0  0  0

+    2.4382    2.1006    0.0000 H   0  0  0

+   -1.7981    2.0702    0.0000 H   0  0  0

+   -3.3544    1.1717    0.0000 H   0  0  0

+    3.6421    0.0043    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6  9  2  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78-95-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    1.0993    0.0272   -0.0013 C   0  0  0

+   -0.0853    0.9588    0.0015 C   0  0  0

+    2.4983    0.5873   -0.0004 C   0  0  0

+    0.9274   -1.1681    0.0008 O   0  0  0

+   -1.6085   -0.0058   -0.0003 Cl  0  0  0

+    0.7093    1.7625    0.0000 H   0  0  0

+   -0.7941    1.8392    0.0000 H   0  0  0

+    2.9184   -0.4620    0.0000 H   0  0  0

+    3.5476    1.0074    0.0000 H   0  0  0

+    2.0782    1.6366    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+51-65-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -1.7932   -0.1092   -0.4036 C   0  0  0

+   -3.2276    0.2270   -0.0865 C   0  0  0

+   -0.9655   -0.0769    0.8828 C   0  0  0

+   -1.7245   -1.4515   -0.9965 N   0  0  0

+   -3.6406    1.5038   -0.1189 O   0  0  0

+   -4.0059   -0.6527    0.1969 O   0  0  0

+    0.4997   -0.0137    0.5359 C   0  0  0

+    1.0638    1.1833    0.1365 C   0  0  0

+    1.2799   -1.1519    0.6228 C   0  0  0

+    2.4075    1.2424   -0.1820 C   0  0  0

+    2.6234   -1.0952    0.3049 C   0  0  0

+    3.1884    0.1022   -0.1008 C   0  0  0

+    4.5019    0.1589   -0.4117 F   0  0  0

+   -1.6970    0.8942    0.0000 H   0  0  0

+   -1.4339   -0.9695    0.0000 H   0  0  0

+   -0.4255   -0.9281    0.0000 H   0  0  0

+   -2.5706   -1.9995    0.0000 H   0  0  0

+   -0.8269   -1.9102    0.0000 H   0  0  0

+   -3.9508    2.4629    0.0000 H   0  0  0

+    0.5053    2.0225    0.0000 H   0  0  0

+    0.8289   -2.0534    0.0000 H   0  0  0

+    2.8579    2.1442    0.0000 H   0  0  0

+    3.1809   -1.9350    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  7  8  2  0

+  7  9  1  0

+  8 10  1  0

+  9 11  2  0

+ 10 12  2  0

+ 12 13  1  0

+ 11 12  1  0

+  1 14  1  0

+  3 15  1  0

+  3 16  1  0

+  4 17  1  0

+  4 18  1  0

+  5 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+959-33-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    2.0261    1.0205   -0.0038 C   0  0  0

+    0.7064    0.5032   -0.0034 C   0  0  0

+    2.2082    2.2243   -0.0004 O   0  0  0

+    3.1822    0.0975   -0.0021 C   0  0  0

+   -0.3508    1.3471    0.0007 C   0  0  0

+    4.4831    0.6035   -0.0025 C   0  0  0

+    2.9769   -1.2835    0.0056 C   0  0  0

+   -1.7183    0.8112    0.0011 C   0  0  0

+    5.5569   -0.2627   -0.0010 C   0  0  0

+    4.0592   -2.1384    0.0070 C   0  0  0

+   -2.8144    1.6826    0.0053 C   0  0  0

+   -1.9306   -0.5732   -0.0086 C   0  0  0

+    5.3465   -1.6302    0.0009 C   0  0  0

+   -4.0939    1.1750    0.0057 C   0  0  0

+   -3.2138   -1.0700   -0.0081 C   0  0  0

+   -4.2989   -0.2001    0.0019 C   0  0  0

+   -5.5626   -0.6953    0.0028 O   0  0  0

+   -5.4480   -2.1197   -0.0018 C   0  0  0

+    0.5505   -0.5278    0.0000 H   0  0  0

+   -0.1949    2.3781    0.0000 H   0  0  0

+    4.6430    1.6339    0.0000 H   0  0  0

+    2.0075   -1.6677    0.0000 H   0  0  0

+    6.5292    0.1140    0.0000 H   0  0  0

+    3.9072   -3.1700    0.0000 H   0  0  0

+   -2.6617    2.7141    0.0000 H   0  0  0

+   -1.1177   -1.2262    0.0000 H   0  0  0

+    6.1614   -2.2808    0.0000 H   0  0  0

+   -4.9108    1.8230    0.0000 H   0  0  0

+   -3.3729   -2.1005    0.0000 H   0  0  0

+   -6.4874   -2.2033    0.0000 H   0  0  0

+   -5.3644   -3.1591    0.0000 H   0  0  0

+   -4.4086   -2.0361    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  2  0

+  6  4  2  0

+  7  4  1  0

+  8  5  1  0

+  9  6  1  0

+ 10  7  2  0

+ 11  8  2  0

+ 12  8  1  0

+ 13  9  2  0

+ 14 11  1  0

+ 15 12  2  0

+ 16 14  2  0

+ 17 16  1  0

+ 18 17  1  0

+ 10 13  1  0

+ 15 16  1  0

+  2 19  1  0

+  5 20  1  0

+  6 21  1  0

+  7 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5784-45-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+   -2.3607    1.0931   -0.0004 Cl  0  0  0

+   -1.1143   -0.1153   -0.0015 C   0  0  0

+    0.2423    0.2565   -0.0005 C   0  0  0

+   -1.4227   -1.3945    0.0021 N   0  0  0

+    1.2115   -0.7823   -0.0010 C   0  0  0

+    0.6626    1.5929    0.0006 C   0  0  0

+   -0.5478   -2.3299    0.0020 N   0  0  0

+    0.7477   -2.1091   -0.0025 C   0  0  0

+    2.5741   -0.4550   -0.0004 C   0  0  0

+    1.9960    1.8746    0.0011 C   0  0  0

+    2.9469    0.8557    0.0006 C   0  0  0

+   -0.0418    2.3688    0.0000 H   0  0  0

+    1.4242   -2.9095    0.0000 H   0  0  0

+    3.2996   -1.2112    0.0000 H   0  0  0

+    2.3116    2.8739    0.0000 H   0  0  0

+    3.9656    1.1016    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  2  0

+  8  5  2  0

+  9  5  1  0

+ 10  6  2  0

+ 11  9  2  0

+  7  8  1  0

+ 10 11  1  0

+  6 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 11 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1193-54-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+    0.6734   -0.1452   -0.0020 C   0  0  0

+   -0.6734   -0.1452   -0.0006 C   0  0  0

+    1.0995    1.2713   -0.0011 C   0  0  0

+    1.7092   -1.5384    0.0019 Cl  0  0  0

+   -1.0995    1.2713    0.0012 C   0  0  0

+   -1.7092   -1.5384   -0.0014 Cl  0  0  0

+    0.0000    2.0461    0.0008 N   0  0  0

+    2.2472    1.6674   -0.0023 O   0  0  0

+   -2.2472    1.6675    0.0022 O   0  0  0

+    0.0000    3.0562    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  5  9  2  0

+  5  7  1  0

+  7 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-41-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.5516    0.0010   -0.2868 C   0  0  0

+    0.1268   -1.1968   -0.1580 C   0  0  0

+    0.1280    1.1975   -0.1567 C   0  0  0

+   -2.0307    0.0020   -0.5751 C   0  0  0

+    1.4845   -1.1977    0.1007 C   0  0  0

+    1.4861    1.1966    0.1020 C   0  0  0

+   -2.8073   -0.0017    0.7432 C   0  0  0

+    2.1643   -0.0009    0.2307 C   0  0  0

+   -0.3932   -2.0883    0.0000 H   0  0  0

+   -0.3909    2.0897    0.0000 H   0  0  0

+   -1.5157    0.8964    0.0000 H   0  0  0

+   -2.5494    0.8943    0.0000 H   0  0  0

+    2.0034   -2.0899    0.0000 H   0  0  0

+    2.0061    2.0881    0.0000 H   0  0  0

+   -2.8122    1.0304    0.0000 H   0  0  0

+   -3.8394   -0.0066    0.0000 H   0  0  0

+   -2.8024   -1.0338    0.0000 H   0  0  0

+    3.1964   -0.0016    0.0000 H   0  0  0

+  1  2  1  0

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+  4 11  1  0

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+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+458-37-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 48                          1 V2000

+   -4.9491    0.0480   -0.0043 C   0  0  0

+   -6.0943   -0.7587   -0.0054 C   0  0  0

+   -5.0801    1.4425    0.0024 C   0  0  0

+   -3.6160   -0.5662   -0.0040 C   0  0  0

+   -7.3451   -0.1750    0.0001 C   0  0  0

+   -6.3321    2.0157    0.0079 C   0  0  0

+   -2.5091    0.2165   -0.0030 C   0  0  0

+   -7.4669    1.2146    0.0068 C   0  0  0

+   -8.4592   -0.9549   -0.0014 O   0  0  0

+   -1.2305   -0.3726   -0.0027 C   0  0  0

+   -8.6987    1.7860    0.0122 O   0  0  0

+   -8.0130   -2.3124   -0.0090 C   0  0  0

+    0.0000    0.4975   -0.0015 C   0  0  0

+   -1.1190   -1.5822   -0.0034 O   0  0  0

+    1.2304   -0.3726   -0.0015 C   0  0  0

+    2.5091    0.2164   -0.0005 C   0  0  0

+    1.1190   -1.5822   -0.0023 O   0  0  0

+    3.6159   -0.5663   -0.0004 C   0  0  0

+    4.9491    0.0479    0.0007 C   0  0  0

+    6.0943   -0.7588    0.0007 C   0  0  0

+    5.0802    1.4425   -0.0042 C   0  0  0

+    7.3451   -0.1750    0.0018 C   0  0  0

+    6.3321    2.0156   -0.0031 C   0  0  0

+    7.4669    1.2145    0.0028 C   0  0  0

+    8.4592   -0.9550    0.0023 O   0  0  0

+    8.6988    1.7860    0.0038 O   0  0  0

+    8.0130   -2.3125    0.0015 C   0  0  0

+   -6.0020   -1.7986    0.0000 H   0  0  0

+   -4.2290    2.0470    0.0000 H   0  0  0

+   -3.5202   -1.6058    0.0000 H   0  0  0

+   -6.4287    3.0552    0.0000 H   0  0  0

+   -2.6049    1.2561    0.0000 H   0  0  0

+   -9.6457    2.2253    0.0000 H   0  0  0

+   -9.0048   -2.6384    0.0000 H   0  0  0

+   -7.6870   -3.3042    0.0000 H   0  0  0

+   -7.0212   -1.9864    0.0000 H   0  0  0

+    0.6952    1.2763    0.0000 H   0  0  0

+   -0.6952    1.2763    0.0000 H   0  0  0

+    2.6049    1.2560    0.0000 H   0  0  0

+    3.5201   -1.6059    0.0000 H   0  0  0

+    6.0020   -1.7987    0.0000 H   0  0  0

+    4.2291    2.0470    0.0000 H   0  0  0

+    6.4287    3.0551    0.0000 H   0  0  0

+    9.6458    2.2253    0.0000 H   0  0  0

+    7.0212   -1.9865    0.0000 H   0  0  0

+    7.6870   -3.3043    0.0000 H   0  0  0

+    9.0048   -2.6385    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  3

+  5  8  2  0

+  5  9  1  0

+  7 10  1  0

+  8 11  1  0

+  9 12  1  0

+ 10 13  1  0

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+ 13 15  1  0

+ 15 16  1  0

+ 15 17  2  0

+ 16 18  2  3

+ 18 19  1  0

+ 19 20  2  0

+ 19 21  1  0

+ 20 22  1  0

+ 21 23  2  0

+ 22 24  2  0

+ 22 25  1  0

+ 24 26  1  0

+ 25 27  1  0

+  6  8  1  0

+ 23 24  1  0

+  2 28  1  0

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+  4 30  1  0

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+ 21 42  1  0

+ 23 43  1  0

+ 26 44  1  0

+ 27 45  1  0

+ 27 46  1  0

+ 27 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+17433-31-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    1.3795    0.2099    0.0562 C   0  0  0

+   -0.0224    0.6775    0.1624 C   0  0  0

+    2.3755    1.0984   -0.3416 C   0  0  0

+    1.6766   -1.0510    0.3462 N   0  0  0

+   -0.9907   -0.1776    0.5468 N   0  0  0

+   -0.2992    1.8319   -0.0971 O   0  0  0

+    3.6827    0.6464   -0.4359 C   0  0  0

+    2.9077   -1.5059    0.2653 C   0  0  0

+   -2.3163    0.2645    0.6472 N   0  0  0

+    3.9477   -0.6787   -0.1290 C   0  0  0

+   -3.2774   -0.3116   -0.1017 C   0  0  0

+   -4.7033    0.1639    0.0063 C   0  0  0

+   -2.9947   -1.2127   -0.8626 O   0  0  0

+    2.1797    2.0756    0.0000 H   0  0  0

+   -0.7920   -1.1542    0.0000 H   0  0  0

+    4.4335    1.3018    0.0000 H   0  0  0

+    3.0655   -2.4900    0.0000 H   0  0  0

+   -2.4248    1.2552    0.0000 H   0  0  0

+    4.8837   -1.0211    0.0000 H   0  0  0

+   -4.3880    1.1094    0.0000 H   0  0  0

+   -5.6488    0.4792    0.0000 H   0  0  0

+   -5.0186   -0.7816    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  7 10  2  0

+  9 11  1  0

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+  8 10  1  0

+  3 14  1  0

+  5 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2208-41-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+   -0.8630   -0.6343    0.3289 C   0  0  0

+   -1.7843   -1.5801   -0.1533 C   0  0  0

+    0.3683   -1.3760    0.6146 C   0  0  0

+   -1.2316    0.7094    0.4385 C   0  0  0

+   -3.0637   -1.1696   -0.5150 C   0  0  0

+   -1.1476   -2.8031   -0.1557 N   0  0  0

+    0.1339   -2.6607    0.3052 C   0  0  0

+    1.6542   -0.8043    1.1537 C   0  0  0

+   -2.5017    1.1010    0.0716 C   0  0  0

+   -3.4198    0.1591   -0.3988 C   0  0  0

+    2.5469   -0.3700   -0.0105 C   0  0  0

+   -2.8650    2.4080    0.1767 O   0  0  0

+   -4.6715    0.5557   -0.7536 O   0  0  0

+    3.7969    0.1857    0.5136 N   0  0  0

+   -1.7317    3.1118    0.6890 C   0  0  0

+    4.7422    0.6362   -0.3350 C   0  0  0

+    6.0281    1.2079    0.2041 C   0  0  0

+    4.5579    0.5815   -1.5325 O   0  0  0

+   -0.5131    1.4057    0.0000 H   0  0  0

+   -3.7882   -1.8597    0.0000 H   0  0  0

+   -1.6185   -3.6859    0.0000 H   0  0  0

+    0.8163   -3.3924    0.0000 H   0  0  0

+    1.5605   -1.8004    0.0000 H   0  0  0

+    2.4766   -1.3741    0.0000 H   0  0  0

+    2.6406    0.6261    0.0000 H   0  0  0

+    1.7245    0.1998    0.0000 H   0  0  0

+   -5.6253    0.8579    0.0000 H   0  0  0

+    4.2154   -0.7231    0.0000 H   0  0  0

+   -1.2039    2.2618    0.0000 H   0  0  0

+   -0.8817    3.6396    0.0000 H   0  0  0

+   -2.2595    3.9618    0.0000 H   0  0  0

+    6.4346    0.2936    0.0000 H   0  0  0

+    6.9424    1.6144    0.0000 H   0  0  0

+    5.6216    2.1222    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

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+ 14 16  1  0

+ 16 17  1  0

+ 16 18  2  0

+  6  7  1  0

+  9 10  1  0

+  4 19  1  0

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+ 11 25  1  0

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+ 13 27  1  0

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+ 15 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 17 32  1  0

+ 17 33  1  0

+ 17 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4719-04-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 36                          1 V2000

+    1.3814   -0.1636   -0.1830 N   0  0  0

+    0.5455   -1.2555   -0.6959 C   0  0  0

+    0.8158    1.0878   -0.7012 C   0  0  0

+    2.7042   -0.3176   -0.8031 C   0  0  0

+   -0.8214   -1.1177   -0.1795 N   0  0  0

+   -0.5463    1.2671   -0.1849 N   0  0  0

+    3.7807   -0.3123    0.2841 C   0  0  0

+   -1.3487    0.1502   -0.6977 C   0  0  0

+   -1.6156   -2.1886   -0.7962 C   0  0  0

+   -1.0761    2.4880   -0.8068 C   0  0  0

+    3.6596   -1.4928    1.0801 O   0  0  0

+   -2.1787   -3.0998    0.2964 C   0  0  0

+   -1.6159    3.4206    0.2794 C   0  0  0

+   -3.1493   -2.3824    1.0614 O   0  0  0

+   -0.5306    3.9081    1.0710 O   0  0  0

+    0.2649   -2.2141    0.0000 H   0  0  0

+    1.4364   -1.7070    0.0000 H   0  0  0

+    1.7861    1.3246    0.0000 H   0  0  0

+    0.7616    2.0851    0.0000 H   0  0  0

+    2.1409   -1.1424    0.0000 H   0  0  0

+    3.1727   -1.1997    0.0000 H   0  0  0

+    4.7773   -0.3787    0.0000 H   0  0  0

+    3.8115    0.6860    0.0000 H   0  0  0

+   -2.0391    0.8719    0.0000 H   0  0  0

+   -2.1849   -0.3961    0.0000 H   0  0  0

+   -2.0386   -1.2838    0.0000 H   0  0  0

+   -2.6127   -2.1306    0.0000 H   0  0  0

+   -0.0802    2.4124    0.0000 H   0  0  0

+   -0.5448    3.3337    0.0000 H   0  0  0

+    3.5577   -2.4864    0.0000 H   0  0  0

+   -2.7499   -3.9191    0.0000 H   0  0  0

+   -1.3439   -3.6482    0.0000 H   0  0  0

+   -2.0560    4.3172    0.0000 H   0  0  0

+   -2.4969    2.9501    0.0000 H   0  0  0

+   -3.9525   -1.7887    0.0000 H   0  0  0

+    0.3805    4.3174    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  3  6  1  0

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+  5  8  1  0

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+ 12 31  1  0

+ 12 32  1  0

+ 13 33  1  0

+ 13 34  1  0

+ 14 35  1  0

+ 15 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3322-93-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -0.3261   -0.3721   -0.0244 C   0  0  0

+    0.4418    0.0847   -1.2664 C   0  0  0

+   -0.0008    0.5572    1.1467 C   0  0  0

+   -1.8288   -0.3275   -0.3087 C   0  0  0

+    1.9444    0.0401   -0.9821 C   0  0  0

+    1.5018    0.5126    1.4311 C   0  0  0

+   -2.5966   -0.7844    0.9333 C   0  0  0

+   -2.3550    1.5110   -0.7650 Br  0  0  0

+    2.2697    0.9695    0.1890 C   0  0  0

+    2.4707   -1.7983   -0.5255 Br  0  0  0

+   -4.5275   -0.7270    0.5680 Br  0  0  0

+    4.2006    0.9121    0.5544 Br  0  0  0

+   -0.0434   -1.4635    0.0000 H   0  0  0

+    0.8437    1.1381    0.0000 H   0  0  0

+   -0.4210    0.8104    0.0000 H   0  0  0

+    0.1476    1.6748    0.0000 H   0  0  0

+   -1.0974    0.8190    0.0000 H   0  0  0

+   -1.5460   -1.4189    0.0000 H   0  0  0

+    3.0714    0.0075    0.0000 H   0  0  0

+    1.0999   -0.5408    0.0000 H   0  0  0

+    2.3647   -0.2131    0.0000 H   0  0  0

+   -2.9985   -1.8378    0.0000 H   0  0  0

+   -1.7337   -1.5101    0.0000 H   0  0  0

+    1.9869    2.0609    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  1  0

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+  1 13  1  0

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+  2 15  1  0

+  3 16  1  0

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+  4 18  1  0

+  5 19  1  0

+  6 20  1  0

+  6 21  1  0

+  7 22  1  0

+  7 23  1  0

+  9 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+151-18-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+   -0.0937    0.6601    0.0000 C   0  0  0

+   -1.0747   -0.5140    0.0000 C   0  0  0

+    1.2859    0.1468    0.0000 C   0  0  0

+   -2.4514   -0.0017    0.0000 N   0  0  0

+    2.3506   -0.2494    0.0000 N   0  0  0

+    0.4052    1.6436    0.0000 H   0  0  0

+   -1.0145    1.2670    0.0000 H   0  0  0

+   -1.5737   -1.4975    0.0000 H   0  0  0

+   -0.1539   -1.1209    0.0000 H   0  0  0

+   -2.6351    1.0857    0.0000 H   0  0  0

+   -3.3013   -0.7045    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  3  0

+  1  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  4 10  1  0

+  4 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+60-82-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+    0.8553    0.0096    1.1019 C   0  0  0

+   -0.4473    0.0056    0.3441 C   0  0  0

+    0.8513    0.0126    2.3157 O   0  0  0

+    2.1232    0.0038    0.3754 C   0  0  0

+   -1.6135    0.0062    1.3345 C   0  0  0

+    2.7403    1.2172    0.0180 C   0  0  0

+    2.7383   -1.2155    0.0337 C   0  0  0

+   -2.9161    0.0022    0.5767 C   0  0  0

+    2.1602    2.3981    0.3467 O   0  0  0

+    3.9398    1.2012   -0.6686 C   0  0  0

+    2.1557   -2.3911    0.3767 O   0  0  0

+    3.9374   -1.2106   -0.6529 C   0  0  0

+   -3.5106   -1.1975    0.2327 C   0  0  0

+   -3.5176    1.1987    0.2317 C   0  0  0

+    4.5362   -0.0073   -1.0060 C   0  0  0

+   -4.7051   -1.2038   -0.4617 C   0  0  0

+   -4.7117    1.1977   -0.4624 C   0  0  0

+    5.7136   -0.0127   -1.6800 O   0  0  0

+   -5.3078   -0.0051   -0.8136 C   0  0  0

+   -6.4825   -0.0087   -1.4969 O   0  0  0

+   -0.9352   -0.8408    0.0000 H   0  0  0

+    0.0428   -0.8395    0.0000 H   0  0  0

+   -1.1256    0.8526    0.0000 H   0  0  0

+   -2.1036    0.8513    0.0000 H   0  0  0

+    1.7295    3.2750    0.0000 H   0  0  0

+    4.4611    2.0274    0.0000 H   0  0  0

+    1.7219   -3.2665    0.0000 H   0  0  0

+    4.4535   -2.0401    0.0000 H   0  0  0

+   -2.9933   -2.0263    0.0000 H   0  0  0

+   -3.0052    2.0305    0.0000 H   0  0  0

+   -5.2156   -2.0368    0.0000 H   0  0  0

+   -5.2271    2.0276    0.0000 H   0  0  0

+    6.6905   -0.0172    0.0000 H   0  0  0

+   -7.4595   -0.0117    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  1  0

+  6  4  2  0

+  7  4  1  0

+  8  5  1  0

+  9  6  1  0

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+ 12  7  2  0

+ 13  8  2  0

+ 14  8  1  0

+ 15 10  2  0

+ 16 13  1  0

+ 17 14  2  0

+ 18 15  1  0

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+ 20 19  1  0

+ 12 15  1  0

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+  2 21  1  0

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+  5 23  1  0

+  5 24  1  0

+  9 25  1  0

+ 10 26  1  0

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+ 13 29  1  0

+ 14 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+75-34-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.0000   -0.5010    0.4661 C   0  0  0

+   -0.0001   -1.8858   -0.1843 C   0  0  0

+    1.4721    0.4043   -0.0477 Cl  0  0  0

+   -1.4721    0.4044   -0.0477 Cl  0  0  0

+    1.1314   -1.1335    0.0000 H   0  0  0

+   -1.2962   -1.8857    0.0000 H   0  0  0

+   -0.0002   -3.1819    0.0000 H   0  0  0

+    1.2960   -1.8859    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+578-95-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -1.2053    0.8905    0.1156 C   0  0  0

+   -1.2573   -0.5115    0.0229 C   0  0  0

+    0.0000    1.5347    0.3055 N   0  0  0

+   -2.3862    1.6216    0.0191 C   0  0  0

+    0.0000   -1.2776    0.1203 C   0  0  0

+   -2.4800   -1.1576   -0.1611 C   0  0  0

+    1.2053    0.8903    0.1172 C   0  0  0

+   -3.5867    0.9699   -0.1618 C   0  0  0

+    1.2571   -0.5113    0.0226 C   0  0  0

+    0.0001   -2.4855    0.2737 O   0  0  0

+   -3.6353   -0.4137   -0.2557 C   0  0  0

+    2.3864    1.6217    0.0191 C   0  0  0

+    2.4802   -1.1576   -0.1614 C   0  0  0

+    3.5862    0.9703   -0.1645 C   0  0  0

+    3.6355   -0.4140   -0.2533 C   0  0  0

+    0.0001    2.5722    0.0000 H   0  0  0

+   -2.3566    2.6587    0.0000 H   0  0  0

+   -2.5246   -2.1942    0.0000 H   0  0  0

+   -4.4689    1.5160    0.0000 H   0  0  0

+   -4.5547   -0.8945    0.0000 H   0  0  0

+    2.3568    2.6588    0.0000 H   0  0  0

+    2.5247   -2.1942    0.0000 H   0  0  0

+    4.4683    1.5166    0.0000 H   0  0  0

+    4.5550   -0.8946    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  2  0

+  6 11  1  0

+  7 12  1  0

+  9 13  1  0

+ 12 14  2  0

+ 13 15  2  0

+  7  9  2  0

+  8 11  2  0

+ 14 15  1  0

+  3 16  1  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+117066-35-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 43                          1 V2000

+   -0.8559   -0.1224   -0.1052 C   0  0  0

+   -2.1075   -0.9151   -0.1060 C   0  0  0

+   -0.9335    1.2771   -0.1675 C   0  0  0

+    0.3822   -0.7453   -0.0381 C   0  0  0

+   -3.3060   -0.2835    0.2271 C   0  0  0

+   -2.0994   -2.2670   -0.4328 C   0  0  0

+    0.1545    2.0113   -0.1606 N   0  0  0

+   -2.2851    1.9394   -0.2509 C   0  0  2

+    1.5208    0.0646   -0.0359 C   0  0  0

+   -3.3082    1.1775    0.5858 C   0  0  2

+   -4.4819   -1.0054    0.2267 C   0  0  0

+   -3.2825   -2.9792   -0.4282 C   0  0  0

+    1.3728    1.4690   -0.0992 C   0  0  0

+   -2.7151    1.9743   -1.6132 O   0  0  0

+    2.8687   -0.5059    0.0311 C   0  0  0

+   -2.9962    1.3280    1.9722 O   0  0  0

+   -4.4699   -2.3495   -0.0997 C   0  0  0

+    2.5241    2.2915   -0.0925 C   0  0  0

+    3.9768    0.3721    0.0339 C   0  0  0

+    3.0786   -1.8841    0.0913 C   0  0  0

+    3.7655    1.7683   -0.0353 C   0  0  0

+    5.2713   -0.1612    0.0972 C   0  0  0

+    4.3529   -2.3730    0.1520 C   0  0  0

+    5.4446   -1.5134    0.1551 C   0  0  0

+    0.4611   -1.7799    0.0000 H   0  0  0

+   -1.1946   -2.7749    0.0000 H   0  0  0

+   -2.0100    2.9399    0.0000 H   0  0  0

+   -4.2358    1.6424    0.0000 H   0  0  0

+   -5.3896   -0.5028    0.0000 H   0  0  0

+   -3.2544   -4.0164    0.0000 H   0  0  0

+   -3.7493    2.0582    0.0000 H   0  0  0

+   -2.0617    1.7788    0.0000 H   0  0  0

+   -5.3566   -2.8883    0.0000 H   0  0  0

+    2.4094    3.3227    0.0000 H   0  0  0

+    2.2704   -2.5347    0.0000 H   0  0  0

+    4.5845    2.4053    0.0000 H   0  0  0

+    6.0949    0.4698    0.0000 H   0  0  0

+    4.5083   -3.3989    0.0000 H   0  0  0

+    6.4050   -1.9061    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

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+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  2  0

+ 13 18  1  0

+ 15 19  1  0

+ 15 20  2  0

+ 18 21  2  0

+ 19 22  2  0

+ 20 23  1  0

+ 22 24  1  0

+  8 10  1  0

+  9 13  2  0

+ 12 17  1  0

+ 19 21  1  0

+ 23 24  2  0

+  4 25  1  0

+  6 26  1  0

+  8 27  1  0

+ 10 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 14 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+ 23 38  1  0

+ 24 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2363-23-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.4532    0.6215    0.0030 C   0  0  0

+   -0.9879   -0.6614    0.0011 C   0  0  0

+    0.9163    0.7967    0.0027 C   0  0  0

+   -1.3508    1.7985   -0.0008 N   0  3  0

+   -0.1414   -1.7633   -0.0011 C   0  0  0

+   -2.7351   -0.8899    0.0020 S   0  0  0

+    1.7559   -0.3026    0.0005 C   0  0  0

+   -0.8814    2.9224    0.0009 O   0  0  0

+   -2.5588    1.6431   -0.0056 O   0  5  0

+    1.2274   -1.5804   -0.0014 C   0  0  0

+   -2.8157   -2.7021   -0.0013 C   0  0  0

+    3.2236   -0.1106   -0.0002 N   0  3  0

+    3.9643   -1.0775   -0.0022 O   0  0  0

+    3.6907    1.0143    0.0011 O   0  5  0

+    1.3161    1.7538    0.0000 H   0  0  0

+   -0.5371   -2.7221    0.0000 H   0  0  0

+    1.8599   -2.4025    0.0000 H   0  0  0

+   -3.8519   -2.6560    0.0000 H   0  0  0

+   -2.8618   -3.7383    0.0000 H   0  0  0

+   -1.7795   -2.7482    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+  7 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+  7 10  2  0

+  3 15  1  0

+  5 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+58658-11-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 40                          1 V2000

+    0.5314    0.0018   -0.7200 C   0  0  0

+    1.1596   -1.2070   -0.3582 C   0  0  0

+    1.1668    1.2059   -0.3566 C   0  0  0

+   -0.6610    0.0059   -1.4107 N   0  0  0

+    2.3905   -1.1693    0.3480 C   0  0  0

+    0.5841   -2.4461   -0.6866 C   0  0  0

+    2.3977    1.1598    0.3497 C   0  0  0

+    0.5989    2.4491   -0.6832 C   0  0  0

+   -1.8740    0.0061   -0.7127 C   0  0  0

+    2.9549   -0.0066    0.6711 N   0  0  0

+    3.0081   -2.3858    0.7037 C   0  0  0

+    1.2119   -3.5978   -0.3247 C   0  0  0

+    3.0227    2.3720    0.7071 C   0  0  0

+    1.2338    3.5964   -0.3196 C   0  0  0

+   -3.0762    0.0103   -1.4090 C   0  0  0

+   -1.8760   -0.0036    0.6761 C   0  0  0

+    2.4218   -3.5654    0.3685 C   0  0  0

+    2.4435    3.5556    0.3735 C   0  0  0

+   -4.2725    0.0100   -0.7205 C   0  0  0

+   -3.0728   -0.0039    1.3647 C   0  0  0

+   -4.2745    0.0056    0.6686 C   0  0  0

+   -5.4871    0.0058    1.3664 N   0  0  0

+   -0.6593    0.9297    0.0000 H   0  0  0

+   -0.3392   -2.4758    0.0000 H   0  0  0

+   -0.3242    2.4846    0.0000 H   0  0  0

+    3.9319   -2.3819    0.0000 H   0  0  0

+    0.7509   -4.3984    0.0000 H   0  0  0

+    3.9465    2.3623    0.0000 H   0  0  0

+    0.7781    4.4000    0.0000 H   0  0  0

+   -3.0747    0.9341    0.0000 H   0  0  0

+   -1.2923   -0.7197    0.0000 H   0  0  0

+    2.9189   -4.3441    0.0000 H   0  0  0

+    2.9457    4.3310    0.0000 H   0  0  0

+   -4.7728    0.7867    0.0000 H   0  0  0

+   -3.0763   -0.9277    0.0000 H   0  0  0

+   -5.9489    0.8059    0.0000 H   0  0  0

+   -5.9491   -0.7942    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+  9 16  2  0

+ 11 17  2  0

+ 13 18  2  0

+ 15 19  2  0

+ 16 20  1  0

+ 19 21  1  0

+ 21 22  1  0

+  7 10  2  0

+ 12 17  1  0

+ 14 18  1  0

+ 20 21  2  0

+  4 23  1  0

+  6 24  1  0

+  8 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 22 36  1  0

+ 22 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+536-33-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.4759    0.5330    0.0118 C   0  0  0

+    0.4589   -0.4883    0.2130 C   0  0  0

+   -0.0038    1.8444   -0.1147 C   0  0  0

+   -1.9217    0.2345   -0.0711 C   0  0  0

+    1.8000   -0.1648    0.2783 C   0  0  0

+    1.3549    2.0769   -0.0366 C   0  0  0

+   -2.8059    1.2329   -0.2653 N   0  0  0

+   -2.4725   -1.3795    0.0797 S   0  0  0

+    2.2019    1.0846    0.1545 N   0  0  0

+    2.8177   -1.2549    0.4947 C   0  0  0

+    3.2747   -1.8020   -0.8592 C   0  0  0

+    0.1566   -1.4778    0.0000 H   0  0  0

+   -0.6683    2.6375    0.0000 H   0  0  0

+    1.7071    3.0498    0.0000 H   0  0  0

+   -2.4781    2.2143    0.0000 H   0  0  0

+   -3.8197    1.0261    0.0000 H   0  0  0

+    3.8336   -1.0588    0.0000 H   0  0  0

+    3.1378   -0.2710    0.0000 H   0  0  0

+    2.4806   -2.4653    0.0000 H   0  0  0

+    3.9380   -2.5961    0.0000 H   0  0  0

+    4.0688   -1.1387    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+ 10 11  1  0

+  6  9  1  0

+  2 12  1  0

+  3 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97931-39-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+   -0.6865    0.1703   -0.0379 C   0  0  0

+   -2.1420    0.0374    0.0114 C   0  0  0

+   -0.1258    1.4574   -0.0438 C   0  0  0

+    0.1173   -0.9820   -0.1178 C   0  0  0

+   -2.9384    1.1973   -0.0970 C   0  0  0

+   -2.7256   -1.2167    0.2091 C   0  0  0

+    1.3318    1.5685    0.0212 C   0  0  0

+   -0.9644    2.5830   -0.1242 C   0  0  0

+    1.4661   -0.8788   -0.0569 C   0  0  0

+   -0.5397   -2.3236   -0.3167 C   0  0  0

+   -2.3141    2.4611   -0.1630 C   0  0  0

+   -4.3337    1.0508   -0.1272 C   0  0  0

+   -1.8555   -2.4199    0.4463 C   0  0  0

+   -4.0860   -1.3204    0.1922 C   0  0  0

+    2.1004    0.3799    0.0324 C   0  0  0

+    1.9718    2.8093    0.0713 C   0  0  0

+    2.2908   -2.1078   -0.0839 N   0  3  0

+   -4.8806   -0.1912    0.0137 C   0  0  0

+    3.4985    0.4745    0.1214 C   0  0  0

+    3.3335    2.8653    0.1440 C   0  0  0

+    2.6737   -2.5610   -1.1477 O   0  0  0

+    2.5866   -2.6658    0.9576 O   0  5  0

+    4.0925    1.6998    0.1728 C   0  0  0

+   -0.5357    3.5425    0.0000 H   0  0  0

+   -0.6479   -3.3690    0.0000 H   0  0  0

+    0.4706   -2.6133    0.0000 H   0  0  0

+   -2.9084    3.3279    0.0000 H   0  0  0

+   -4.9531    1.8998    0.0000 H   0  0  0

+   -2.8056   -2.8692    0.0000 H   0  0  0

+   -1.5880   -3.4362    0.0000 H   0  0  0

+   -4.5344   -2.2709    0.0000 H   0  0  0

+    1.4066    3.6953    0.0000 H   0  0  0

+   -5.9264   -0.2953    0.0000 H   0  0  0

+    4.0863   -0.3968    0.0000 H   0  0  0

+    3.8153    3.7993    0.0000 H   0  0  0

+    5.1414    1.7659    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

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+  9 17  1  0

+ 12 18  2  0

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+  8 11  2  0

+  9 15  1  0

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+ 12 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 16 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106-97-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.5504   -0.5313    0.0000 C   0  0  0

+   -0.5504    0.5313    0.0000 C   0  0  0

+    1.9192    0.1524    0.0000 C   0  0  0

+   -1.9192   -0.1524    0.0000 C   0  0  0

+   -0.3348   -1.2616    0.0000 H   0  0  0

+    1.1759   -1.4934    0.0000 H   0  0  0

+    0.3348    1.2616    0.0000 H   0  0  0

+   -1.1759    1.4934    0.0000 H   0  0  0

+    2.4320   -0.8742    0.0000 H   0  0  0

+    2.9458    0.6652    0.0000 H   0  0  0

+    1.4064    1.1790    0.0000 H   0  0  0

+   -2.4320    0.8742    0.0000 H   0  0  0

+   -2.9458   -0.6652    0.0000 H   0  0  0

+   -1.4064   -1.1790    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  1  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+33389-36-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+   -2.8838   -0.7553   -0.0702 C   0  0  0

+   -2.1481   -1.9623    0.0238 C   0  0  0

+   -2.1673    0.4670   -0.1367 C   0  0  0

+   -4.2815   -0.7963   -0.0892 C   0  0  0

+   -0.8098   -1.9033    0.0462 N   0  0  0

+   -2.8367   -3.1821    0.0912 C   0  0  0

+   -0.8448    0.4228   -0.1078 N   0  0  0

+   -2.8320    1.6713   -0.2296 N   0  0  0

+   -4.9203   -1.9998   -0.0168 C   0  0  0

+   -0.1900   -0.7364   -0.0185 C   0  0  0

+   -4.1997   -3.1878    0.0652 C   0  0  0

+   -2.0739    2.9231   -0.2972 C   0  0  0

+    1.2843   -0.7158    0.0096 C   0  0  0

+   -3.0441    4.1022   -0.3946 C   0  0  0

+    2.3916    0.6831   -0.0608 S   0  0  0

+    2.1615   -1.7657    0.1026 C   0  0  0

+   -3.8901    4.1193    0.7570 O   0  0  0

+    3.9339   -0.2114    0.0303 C   0  0  0

+    3.5110   -1.5010    0.1114 C   0  0  0

+    5.3173    0.3158    0.0235 N   0  3  0

+    6.2614   -0.4506    0.0938 O   0  0  0

+    5.5114    1.5158   -0.0523 O   0  5  0

+   -4.8260    0.0798    0.0000 H   0  0  0

+   -2.3148   -4.0718    0.0000 H   0  0  0

+   -3.8633    1.6920    0.0000 H   0  0  0

+   -5.9514   -2.0293    0.0000 H   0  0  0

+   -4.7039   -4.0877    0.0000 H   0  0  0

+   -1.2572    2.2930    0.0000 H   0  0  0

+   -1.3560    3.6639    0.0000 H   0  0  0

+   -2.1163    4.5530    0.0000 H   0  0  0

+   -3.2652    5.1098    0.0000 H   0  0  0

+    1.8170   -2.7380    0.0000 H   0  0  0

+   -4.9214    4.1401    0.0000 H   0  0  0

+    4.1941   -2.2739    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  2  0

+  8 12  1  0

+ 10 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 13 16  2  0

+ 14 17  1  0

+ 15 18  1  0

+ 16 19  1  0

+ 18 20  1  0

+ 20 21  2  0

+ 20 22  1  0

+  7 10  1  0

+  9 11  1  0

+ 18 19  2  0

+  4 23  1  0

+  6 24  1  0

+  8 25  1  0

+  9 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 19 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+110-57-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.5607    0.8775   -0.3386 C   0  0  0

+   -0.5607    0.8776    0.3386 C   0  0  0

+    1.8804    0.8776    0.3890 C   0  0  0

+   -1.8804    0.8775   -0.3890 C   0  0  0

+    2.8170   -0.5946   -0.0651 Cl  0  0  0

+   -2.8170   -0.5946    0.0651 Cl  0  0  0

+    0.5607   -0.1123    0.0000 H   0  0  0

+   -0.5607    1.8674    0.0000 H   0  0  0

+    2.8004    1.2427    0.0000 H   0  0  0

+    1.6945    1.8498    0.0000 H   0  0  0

+   -1.6946    1.8497    0.0000 H   0  0  0

+   -2.8004    1.2425    0.0000 H   0  0  0

+  1  2  2  3

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  1  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1615-02-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.1472   -0.4125    0.0046 C   0  0  0

+    0.7410   -1.4934    0.0034 C   0  0  0

+    0.3519    0.8942    0.0034 C   0  0  0

+   -1.5993   -0.6490    0.0011 C   0  0  0

+    2.0999   -1.2642    0.0010 C   0  0  0

+    1.7136    1.1082    0.0010 C   0  0  0

+   -2.4532    0.3960    0.0022 C   0  0  0

+    2.5872    0.0330   -0.0002 C   0  0  0

+   -3.8961    0.1610   -0.0013 C   0  0  0

+    4.3006    0.3122   -0.0027 Cl  0  0  0

+   -4.7497    1.2057   -0.0001 O   0  0  0

+   -4.3269   -0.9765   -0.0053 O   0  0  0

+    0.3769   -2.4667    0.0000 H   0  0  0

+   -0.3022    1.7016    0.0000 H   0  0  0

+   -1.9674   -1.6208    0.0000 H   0  0  0

+    2.7608   -2.0661    0.0000 H   0  0  0

+    2.0858    2.0784    0.0000 H   0  0  0

+   -2.0851    1.3678    0.0000 H   0  0  0

+   -5.4072    2.0104    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+  9 12  2  0

+  6  8  2  0

+  2 13  1  0

+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  7 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+103393-70-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+    0.3136    0.7929   -0.1223 C   0  0  0

+    0.2406   -0.4897   -0.2701 C   0  0  0

+    1.6895    1.2163    0.1338 C   0  0  0

+   -0.7978    1.7334   -0.1982 C   0  0  0

+    1.6005   -1.0307   -0.1191 C   0  0  0

+   -1.1023   -1.0403   -0.5348 C   0  0  0

+    2.4533   -0.0406    0.1174 C   0  0  0

+    1.8988    2.4982    0.3018 C   0  0  0

+   -1.9912    1.2456   -0.4384 C   0  0  0

+   -0.4630    3.1532    0.0047 C   0  0  0

+    2.1058   -2.4145   -0.1896 C   0  0  0

+   -2.1337   -0.2177   -0.6053 C   0  0  0

+    3.8831   -0.3299    0.3069 C   0  0  0

+    0.7976    3.4728    0.2362 C   0  0  0

+    3.3838   -2.6682   -0.0204 C   0  0  0

+   -3.5019   -0.7887   -0.8757 C   0  0  0

+    4.3258   -1.5668    0.2433 C   0  0  0

+   -4.3035   -1.1943    0.6876 Cl  0  0  0

+   -1.2562   -2.1163    0.0000 H   0  0  0

+    2.9227    2.8630    0.0000 H   0  0  0

+   -2.8631    1.8947    0.0000 H   0  0  0

+   -1.2380    3.9154    0.0000 H   0  0  0

+    1.3987   -3.2400    0.0000 H   0  0  0

+    4.5944    0.4920    0.0000 H   0  0  0

+    1.0540    4.5291    0.0000 H   0  0  0

+    3.7398   -3.6952    0.0000 H   0  0  0

+   -3.3892    0.2924    0.0000 H   0  0  0

+   -4.3971   -0.1722    0.0000 H   0  0  0

+    5.3948   -1.7635    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  1  0

+ 11 15  2  0

+ 12 16  1  0

+ 13 17  2  0

+ 16 18  1  0

+  5  7  2  0

+  9 12  1  0

+ 10 14  2  0

+ 15 17  1  0

+  6 19  1  0

+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7269-60-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -2.3125   -0.9763    0.0001 N   0  0  0

+   -3.6488   -0.5081    0.0010 O   0  0  0

+   -1.2631   -0.0740    0.0012 C   0  0  0

+    0.0691   -0.5207    0.0004 C   0  0  0

+   -1.4921    1.2352   -0.0025 N   0  0  0

+    1.0919    0.4429    0.0011 C   0  0  0

+    0.6663   -1.7367   -0.0010 N   0  0  0

+   -0.4972    2.1034   -0.0019 C   0  0  0

+    2.2715   -0.2577    0.0001 N   0  0  0

+    0.7655    1.7311    0.0021 N   0  0  0

+    1.9587   -1.5845   -0.0012 C   0  0  0

+    3.6199    0.3151    0.0003 C   0  0  0

+   -2.1228   -1.9809    0.0000 H   0  0  0

+   -4.6137   -0.1700    0.0000 H   0  0  0

+   -0.7157    3.1022    0.0000 H   0  0  0

+    2.6392   -2.3475    0.0000 H   0  0  0

+    4.0196   -0.6259    0.0000 H   0  0  0

+    4.5609    0.7148    0.0000 H   0  0  0

+    3.2202    1.2561    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  4  1  0

+  8  5  2  0

+  9  6  1  0

+ 10  6  2  0

+ 11  7  2  0

+ 12  9  1  0

+  8 10  1  0

+  9 11  1  0

+  1 13  1  0

+  2 14  1  0

+  8 15  1  0

+ 11 16  1  0

+ 12 17  1  0

+ 12 18  1  0

+ 12 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1074-12-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.2724    0.1103   -0.0010 C   0  0  0

+   -1.1846    0.3358   -0.0002 C   0  0  0

+    1.1525    1.1982    0.0003 C   0  0  0

+    0.7823   -1.1925    0.0027 C   0  0  0

+   -2.1176   -0.8248   -0.0015 C   0  0  0

+   -1.6236    1.4674    0.0017 O   0  0  0

+    2.5132    0.9792   -0.0006 C   0  0  0

+    2.1460   -1.3950    0.0019 C   0  0  0

+   -3.3113   -0.6400   -0.0008 O   0  0  0

+    3.0101   -0.3134   -0.0027 C   0  0  0

+    0.7813    2.1681    0.0000 H   0  0  0

+    0.1353   -2.0048    0.0000 H   0  0  0

+   -1.7420   -1.7930    0.0000 H   0  0  0

+    3.1675    1.7856    0.0000 H   0  0  0

+    2.5260   -2.3614    0.0000 H   0  0  0

+    4.0363   -0.4722    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  7 10  1  0

+  8 10  2  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  7 14  1  0

+  8 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5047-01-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.7329   -0.2807    0.0008 C   0  0  0

+   -0.7329   -0.2807    0.0006 C   0  0  0

+    1.4115    0.9588    0.0003 C   0  0  0

+    1.4642   -1.4700   -0.0042 C   0  0  0

+   -1.4115    0.9588   -0.0002 C   0  0  0

+   -1.4642   -1.4700    0.0017 C   0  0  0

+    2.8136    0.9704    0.0005 C   0  0  0

+    0.6741    2.1657   -0.0009 C   0  0  0

+    2.8292   -1.4252   -0.0043 C   0  0  0

+   -2.8136    0.9704   -0.0004 C   0  0  0

+   -0.6741    2.1657   -0.0002 C   0  0  0

+   -2.8292   -1.4252    0.0019 C   0  0  0

+    3.5004   -0.2081    0.0012 C   0  0  0

+   -3.5004   -0.2081    0.0002 C   0  0  0

+    4.9805   -0.1906    0.0009 N   0  3  0

+   -4.9805   -0.1906    0.0000 N   0  3  0

+    5.6019   -1.2381    0.0016 O   0  0  0

+    5.5769    0.8714    0.0001 O   0  5  0

+   -5.6019   -1.2381    0.0005 O   0  0  0

+   -5.5769    0.8714   -0.0007 O   0  5  0

+    0.9694   -2.3902    0.0000 H   0  0  0

+   -0.9694   -2.3902    0.0000 H   0  0  0

+    3.3304    1.8784    0.0000 H   0  0  0

+    1.1852    3.0769    0.0000 H   0  0  0

+    3.3751   -2.3160    0.0000 H   0  0  0

+   -3.3304    1.8784    0.0000 H   0  0  0

+   -1.1852    3.0769    0.0000 H   0  0  0

+   -3.3751   -2.3160    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  2  0

+ 10 14  2  0

+ 13 15  1  0

+ 14 16  1  0

+ 15 17  2  0

+ 15 18  1  0

+ 16 19  2  0

+ 16 20  1  0

+  8 11  2  0

+  9 13  1  0

+ 12 14  1  0

+  4 21  1  0

+  6 22  1  0

+  7 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109-73-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+   -0.0687   -0.3500    0.0000 C   0  0  0

+   -1.3194    0.5313    0.0000 C   0  0  0

+    1.1791    0.5353    0.0000 C   0  0  0

+   -2.5672   -0.3540    0.0000 C   0  0  0

+    2.3799   -0.3109    0.0000 N   0  0  0

+   -0.8315   -1.2073    0.0000 H   0  0  0

+    0.6968   -1.2048    0.0000 H   0  0  0

+   -0.5566    1.3886    0.0000 H   0  0  0

+   -2.0849    1.3861    0.0000 H   0  0  0

+    1.9419    1.3925    0.0000 H   0  0  0

+    0.4136    1.3901    0.0000 H   0  0  0

+   -3.2312    0.5818    0.0000 H   0  0  0

+   -3.5030   -1.0180    0.0000 H   0  0  0

+   -1.9032   -1.2898    0.0000 H   0  0  0

+    2.2765   -1.4537    0.0000 H   0  0  0

+    3.4213    0.1709    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  1  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+79-09-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.3943   -0.0041   -0.0013 C   0  0  0

+   -0.8279    0.8775    0.0013 C   0  0  0

+    1.6187    0.5461   -0.0001 O   0  0  0

+    0.2722   -1.2061    0.0007 O   0  0  0

+   -2.0854    0.0059   -0.0007 C   0  0  0

+   -0.1089    1.6679    0.0000 H   0  0  0

+   -1.5319    1.6812    0.0000 H   0  0  0

+    2.5933    0.9841    0.0000 H   0  0  0

+   -2.6941    0.8841    0.0000 H   0  0  0

+   -2.9636   -0.6028    0.0000 H   0  0  0

+   -1.4767   -0.8723    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+25973-55-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 59                          1 V2000

+    1.5132   -0.0865   -0.0151 N   0  0  0

+    0.1138   -0.1064   -0.0334 C   0  0  0

+    2.3213    0.0872    1.1165 N   0  0  0

+    2.3553   -0.2429   -1.1242 N   0  0  0

+   -0.6009    1.0873   -0.1133 C   0  0  0

+   -0.5652   -1.3144    0.0222 C   0  0  0

+    3.6580    0.0432    0.7031 C   0  0  0

+    3.6789   -0.1600   -0.6762 C   0  0  0

+   -1.9851    1.0617   -0.1310 C   0  0  0

+    0.0598    2.2747   -0.1733 O   0  0  0

+   -1.9476   -1.3313    0.0040 C   0  0  0

+    4.8504    0.1588    1.4013 C   0  0  0

+    4.8920   -0.2459   -1.3423 C   0  0  0

+   -2.6557   -0.1466   -0.0699 C   0  0  0

+   -2.7614    2.3505   -0.2173 C   0  0  0

+   -2.6841   -2.6447    0.0645 C   0  0  0

+    6.0557    0.0757    0.7287 C   0  0  0

+    6.0764   -0.1267   -0.6388 C   0  0  0

+   -2.3421    3.2760    0.9266 C   0  0  0

+   -2.4719    3.0314   -1.5565 C   0  0  0

+   -4.2582    2.0525   -0.1097 C   0  0  0

+   -1.6750   -3.7922    0.1402 C   0  0  0

+   -3.5797   -2.6705    1.3047 C   0  0  0

+   -3.5453   -2.8047   -1.1899 C   0  0  0

+   -3.1302    4.5844    0.8389 C   0  0  0

+   -2.4227   -5.1257    0.2016 C   0  0  0

+    2.2310    1.0943    0.0000 H   0  0  0

+    2.2941   -1.2521    0.0000 H   0  0  0

+   -0.0493   -2.1840    0.0000 H   0  0  0

+    0.5514    3.1582    0.0000 H   0  0  0

+    4.8363    1.1698    0.0000 H   0  0  0

+    4.9070   -1.2569    0.0000 H   0  0  0

+   -3.6667   -0.1628    0.0000 H   0  0  0

+    6.7587    0.8024    0.0000 H   0  0  0

+    6.8599   -0.7658    0.0000 H   0  0  0

+   -1.5230    2.6832    0.0000 H   0  0  0

+   -1.5976    3.9602    0.0000 H   0  0  0

+   -1.5414    2.6358    0.0000 H   0  0  0

+   -2.0763    3.9619    0.0000 H   0  0  0

+   -3.4024    3.4270    0.0000 H   0  0  0

+   -4.4556    3.0441    0.0000 H   0  0  0

+   -5.2498    1.8551    0.0000 H   0  0  0

+   -4.0608    1.0609    0.0000 H   0  0  0

+   -0.8544   -4.3828    0.0000 H   0  0  0

+   -0.9957   -3.0433    0.0000 H   0  0  0

+   -3.6088   -1.6598    0.0000 H   0  0  0

+   -4.5904   -2.6996    0.0000 H   0  0  0

+   -3.5506   -3.6812    0.0000 H   0  0  0

+   -3.7300   -1.8106    0.0000 H   0  0  0

+   -4.5394   -2.9894    0.0000 H   0  0  0

+   -3.3606   -3.7988    0.0000 H   0  0  0

+   -2.2641    5.1061    0.0000 H   0  0  0

+   -3.6519    5.4505    0.0000 H   0  0  0

+   -3.9963    4.0627    0.0000 H   0  0  0

+   -3.3046   -4.6312    0.0000 H   0  0  0

+   -2.9172   -6.0076    0.0000 H   0  0  0

+   -1.5408   -5.6202    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

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+  9 14  1  0

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+ 11 16  1  0

+ 12 17  2  0

+ 13 18  2  0

+ 15 19  1  0

+ 15 20  1  0

+ 15 21  1  0

+ 16 22  1  0

+ 16 23  1  0

+ 16 24  1  0

+ 19 25  1  0

+ 22 26  1  0

+  7  8  2  0

+ 11 14  2  0

+ 17 18  1  0

+  3 27  1  0

+  4 28  1  0

+  6 29  1  0

+ 10 30  1  0

+ 12 31  1  0

+ 13 32  1  0

+ 14 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+ 20 40  1  0

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+ 25 52  1  0

+ 25 53  1  0

+ 25 54  1  0

+ 26 55  1  0

+ 26 56  1  0

+ 26 57  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+123-30-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -1.4329   -0.0001    0.0019 C   0  0  0

+   -0.7383   -1.2022    0.0013 C   0  0  0

+   -0.7381    1.2024    0.0014 C   0  0  0

+   -2.8323   -0.0001   -0.0027 N   0  0  0

+    0.6430   -1.2013    0.0002 C   0  0  0

+    0.6428    1.2015    0.0002 C   0  0  0

+    1.3360   -0.0001   -0.0004 C   0  0  0

+    2.6960   -0.0001   -0.0011 O   0  0  0

+   -1.2580   -2.1033    0.0000 H   0  0  0

+   -1.2578    2.1035    0.0000 H   0  0  0

+   -3.3524    0.9008    0.0000 H   0  0  0

+   -3.3524   -0.9010    0.0000 H   0  0  0

+    1.1636   -2.1019    0.0000 H   0  0  0

+    1.1634    2.1021    0.0000 H   0  0  0

+    3.7362   -0.0001    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  5  7  2  0

+  7  8  1  0

+  6  7  1  0

+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6270-13-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+   -2.0566    0.0964    0.0838 N   0  0  0

+   -2.8228    1.1303   -0.6163 C   0  0  0

+   -2.7229   -0.7819    1.0486 C   0  0  0

+   -0.6927   -0.0558   -0.1728 C   0  0  0

+   -2.6458    2.4700    0.1014 C   0  0  0

+   -3.0617   -2.1140    0.3765 C   0  0  0

+    0.2271    0.3385    0.7737 C   0  0  0

+   -0.2739   -0.6129   -1.3874 C   0  0  0

+   -1.4093    3.0646   -0.2982 O   0  0  0

+   -1.8964   -2.9404    0.3428 O   0  0  0

+    1.5982    0.1835    0.5123 C   0  0  0

+    1.0471   -0.7732   -1.6634 C   0  0  0

+    2.0132   -0.3765   -0.7220 C   0  0  0

+    2.5675    0.5742    1.4528 C   0  0  0

+    3.3859   -0.5299   -0.9809 C   0  0  0

+    3.8879    0.4102    1.1669 C   0  0  0

+    4.2958   -0.1404   -0.0467 C   0  0  0

+   -3.7274    1.5112    0.0000 H   0  0  0

+   -3.4291    0.3584    0.0000 H   0  0  0

+   -3.2204    0.0642    0.0000 H   0  0  0

+   -3.6947   -0.9201    0.0000 H   0  0  0

+   -2.8934    3.4198    0.0000 H   0  0  0

+   -3.6255    2.4093    0.0000 H   0  0  0

+   -3.9762   -1.7576    0.0000 H   0  0  0

+   -3.5273   -2.9781    0.0000 H   0  0  0

+    0.0841    1.3096    0.0000 H   0  0  0

+   -0.7646   -1.4630    0.0000 H   0  0  0

+   -0.5247    3.4900    0.0000 H   0  0  0

+   -1.0958   -3.5082    0.0000 H   0  0  0

+    1.1787   -1.7459    0.0000 H   0  0  0

+    2.4405    1.5475    0.0000 H   0  0  0

+    3.5293   -1.5009    0.0000 H   0  0  0

+    4.3827    1.2579    0.0000 H   0  0  0

+    5.2432   -0.3969    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  3  1  0

+  7  4  2  0

+  8  4  1  0

+  9  5  1  0

+ 10  6  1  0

+ 11  7  1  0

+ 12  8  2  0

+ 13 11  2  0

+ 14 11  1  0

+ 15 13  1  0

+ 16 14  2  0

+ 17 15  2  0

+ 12 13  1  0

+ 16 17  1  0

+  2 18  1  0

+  2 19  1  0

+  3 20  1  0

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+  5 22  1  0

+  5 23  1  0

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+  6 25  1  0

+  7 26  1  0

+  8 27  1  0

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+ 10 29  1  0

+ 12 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-93-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.9207    0.0000    0.3389 C   0  0  0

+   -0.2242   -1.2492   -0.2045 C   0  0  0

+   -0.2242    1.2492   -0.2045 C   0  0  0

+   -2.2889    0.0000   -0.0737 O   0  0  0

+    1.2406   -1.2492    0.2372 C   0  0  0

+    1.2406    1.2492    0.2372 C   0  0  0

+    1.9371    0.0000   -0.3061 C   0  0  0

+    0.1520    0.0000    0.0000 H   0  0  0

+   -1.2358   -1.6060    0.0000 H   0  0  0

+   -0.0432   -2.3065    0.0000 H   0  0  0

+   -0.0432    2.3065    0.0000 H   0  0  0

+   -1.2358    1.6060    0.0000 H   0  0  0

+   -3.3616    0.0000    0.0000 H   0  0  0

+    1.0596   -2.3065    0.0000 H   0  0  0

+    2.2522   -1.6060    0.0000 H   0  0  0

+    2.2522    1.6060    0.0000 H   0  0  0

+    1.0596    2.3065    0.0000 H   0  0  0

+    2.7623   -0.6854    0.0000 H   0  0  0

+    2.7623    0.6854    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

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+  4 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-00-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  4  3                          1 V2000

+   -0.6898    0.0000    0.0000 C   0  0  0

+    0.5178    0.0000    0.0000 O   0  0  0

+   -1.1427    0.7844    0.0000 H   0  0  0

+   -1.1427   -0.7844    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99-98-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    2.1040    0.0000    0.0022 N   0  0  0

+    2.8365   -1.2687    0.0032 C   0  0  0

+    2.8365    1.2687   -0.0046 C   0  0  0

+    0.7040    0.0001    0.0018 C   0  0  0

+    0.0098    1.2024    0.0009 C   0  0  0

+    0.0096   -1.2027   -0.0032 C   0  0  0

+   -1.3713    1.2025    0.0006 C   0  0  0

+   -1.3711   -1.2026   -0.0036 C   0  0  0

+   -2.0655    0.0001    0.0013 C   0  0  0

+   -3.4655    0.0001    0.0010 N   0  0  0

+    1.9344   -1.7895    0.0000 H   0  0  0

+    3.3573   -2.1708    0.0000 H   0  0  0

+    3.7386   -0.7479    0.0000 H   0  0  0

+    3.7386    0.7479    0.0000 H   0  0  0

+    3.3573    2.1708    0.0000 H   0  0  0

+    1.9344    1.7895    0.0000 H   0  0  0

+    0.5306    2.1044    0.0000 H   0  0  0

+    0.5304   -2.1048    0.0000 H   0  0  0

+   -1.8921    2.1046    0.0000 H   0  0  0

+   -1.8919   -2.1046    0.0000 H   0  0  0

+   -3.9863    0.9022    0.0000 H   0  0  0

+   -3.9863   -0.9020    0.0000 H   0  0  0

+  2  1  1  0

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+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92-62-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -1.1968    0.9603   -0.0024 C   0  0  0

+   -1.1602   -0.5058   -0.0015 C   0  0  0

+   -0.0002    1.6803   -0.0023 C   0  0  0

+   -2.4440    1.6189    0.0025 C   0  0  0

+   -0.0001   -1.1565   -0.0006 N   0  0  0

+   -2.3806   -1.2086   -0.0011 C   0  0  0

+    1.1970    0.9603   -0.0014 C   0  0  0

+   -3.5887    0.8919    0.0080 C   0  0  0

+    1.1604   -0.5058   -0.0005 C   0  0  0

+   -3.5654   -0.5099   -0.0016 C   0  0  0

+    2.4438    1.6188   -0.0017 C   0  0  0

+    2.3803   -1.2085    0.0009 C   0  0  0

+   -4.7690   -1.2108   -0.0016 N   0  0  0

+    3.5889    0.8916   -0.0012 C   0  0  0

+    3.5656   -0.5098    0.0014 C   0  0  0

+    4.7691   -1.2107    0.0029 N   0  0  0

+   -0.0003    2.7279    0.0000 H   0  0  0

+   -2.4859    2.6656    0.0000 H   0  0  0

+   -2.3860   -2.2562    0.0000 H   0  0  0

+   -4.5109    1.3888    0.0000 H   0  0  0

+    2.4856    2.6655    0.0000 H   0  0  0

+    2.3856   -2.2561    0.0000 H   0  0  0

+   -5.6782   -0.6904    0.0000 H   0  0  0

+   -4.7651   -2.2584    0.0000 H   0  0  0

+    4.5111    1.3885    0.0000 H   0  0  0

+    4.7652   -2.2583    0.0000 H   0  0  0

+    5.6783   -0.6903    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+147293-15-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.3809   -0.4186    0.0018 C   0  0  0

+   -1.0758   -0.4056    0.0012 C   0  0  0

+    1.0594    0.8048    0.0007 C   0  0  0

+    1.3137   -1.3987   -0.0022 N   0  0  0

+   -1.7514    0.8416   -0.0003 C   0  0  0

+   -1.8404   -1.5797    0.0017 C   0  0  0

+    2.4081    0.4946    0.0016 N   0  0  0

+    0.3497    2.0080   -0.0004 C   0  0  0

+    2.5114   -0.8653    0.0007 C   0  0  0

+   -1.0077    2.0351   -0.0013 C   0  0  0

+   -3.1545    0.8408   -0.0013 C   0  0  0

+   -3.2005   -1.4750    0.0006 C   0  0  0

+    3.5188    1.4499    0.0006 C   0  0  0

+    3.6963   -1.5724   -0.0020 N   0  0  0

+   -3.8091   -0.2977   -0.0008 N   0  0  0

+   -1.3811   -2.5105    0.0000 H   0  0  0

+    0.8734    2.9041    0.0000 H   0  0  0

+   -1.5024    2.9476    0.0000 H   0  0  0

+   -3.6745    1.7391    0.0000 H   0  0  0

+   -3.7739   -2.3402    0.0000 H   0  0  0

+    4.1956    0.6630    0.0000 H   0  0  0

+    4.3057    2.1267    0.0000 H   0  0  0

+    2.8420    2.2368    0.0000 H   0  0  0

+    3.6813   -2.6102    0.0000 H   0  0  0

+    4.6026   -1.0665    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+  5 10  2  0

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+  7  9  1  0

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+ 10 18  1  0

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+ 12 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+614-48-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    3.6525    0.2884   -0.0008 C   0  0  0

+    2.3277    0.9463   -0.0008 C   0  0  0

+    4.8173    1.0577   -0.0013 C   0  0  0

+    3.7435   -1.1050    0.0053 C   0  0  0

+    1.1098    0.1373   -0.0004 C   0  0  0

+    2.2515    2.1611   -0.0011 O   0  0  0

+    6.0497    0.4378   -0.0014 C   0  0  0

+    4.9819   -1.7120    0.0052 C   0  0  0

+   -0.1001    0.7381   -0.0003 C   0  0  0

+    6.1328   -0.9433   -0.0011 C   0  0  0

+   -1.3255   -0.0757    0.0001 C   0  0  0

+   -2.5805    0.5428    0.0002 C   0  0  0

+   -1.2421   -1.4721   -0.0053 C   0  0  0

+   -3.7241   -0.2270    0.0006 C   0  0  0

+   -2.3955   -2.2278   -0.0048 C   0  0  0

+   -3.6331   -1.6084    0.0010 C   0  0  0

+   -5.0528    0.4252    0.0012 N   0  3  0

+   -6.0643   -0.2534    0.0016 O   0  0  0

+   -5.1348    1.6404    0.0012 O   0  5  0

+    4.7563    2.0939    0.0000 H   0  0  0

+    2.8811   -1.6826    0.0000 H   0  0  0

+    1.1749   -0.8986    0.0000 H   0  0  0

+    6.9166    1.0087    0.0000 H   0  0  0

+    5.0509   -2.7477    0.0000 H   0  0  0

+   -0.1651    1.7740    0.0000 H   0  0  0

+    7.0625   -1.4050    0.0000 H   0  0  0

+   -2.6503    1.5784    0.0000 H   0  0  0

+   -0.3146   -1.9381    0.0000 H   0  0  0

+   -2.3353   -3.2640    0.0000 H   0  0  0

+   -4.4977   -2.1827    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

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+ 11 12  1  0

+ 11 13  2  0

+ 12 14  2  0

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+ 17 18  2  0

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+  8 10  1  0

+ 15 16  2  0

+  3 20  1  0

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+  5 22  1  0

+  7 23  1  0

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+  9 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+94500-46-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+    0.4191    0.3111    0.1247 C   0  0  0

+   -0.7507    1.0913    0.1360 C   0  0  0

+    1.6667    0.9241   -0.0884 C   0  0  0

+    0.3299   -1.1338    0.3409 C   0  0  0

+   -2.0075    0.4824    0.3505 C   0  0  0

+   -0.6570    2.4871   -0.0681 C   0  0  0

+    2.8626    0.0837   -0.0942 C   0  0  0

+    1.7347    2.3156   -0.2884 C   0  0  0

+    1.4817   -1.9024    0.3293 C   0  0  0

+   -0.9862   -1.7330    0.5651 C   0  0  0

+   -2.0942   -0.9606    0.5604 C   0  0  0

+   -3.1517    1.2823    0.3565 C   0  0  0

+    0.6101    3.0746   -0.2806 C   0  0  0

+   -1.8286    3.2540   -0.0546 C   0  0  0

+    2.7381   -1.3132    0.1129 C   0  0  0

+    4.1304    0.6409   -0.3012 C   0  0  0

+   -3.4414   -1.5964    0.7884 C   0  0  0

+   -3.0489    2.6473    0.1553 C   0  0  0

+    3.9002   -2.1102    0.1051 C   0  0  0

+    5.2324   -0.1613   -0.3021 C   0  0  0

+   -4.1519   -2.0833   -0.7956 Cl  0  0  0

+    5.1156   -1.5342   -0.0991 C   0  0  0

+    2.6700    2.7838    0.0000 H   0  0  0

+    1.4034   -2.9454    0.0000 H   0  0  0

+   -1.0810   -2.7747    0.0000 H   0  0  0

+   -4.0968    0.8342    0.0000 H   0  0  0

+    0.6934    4.1172    0.0000 H   0  0  0

+   -1.7668    4.2981    0.0000 H   0  0  0

+    4.2427    1.6808    0.0000 H   0  0  0

+   -3.4107   -0.5509    0.0000 H   0  0  0

+   -4.3595   -1.0952    0.0000 H   0  0  0

+   -3.9167    3.2312    0.0000 H   0  0  0

+    3.8173   -3.1529    0.0000 H   0  0  0

+    6.1839    0.2732    0.0000 H   0  0  0

+    5.9750   -2.1304    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  2  0

+  7 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+ 15 19  1  0

+ 16 20  2  0

+ 17 21  1  0

+ 19 22  2  0

+  8 13  2  0

+  9 15  1  0

+ 10 11  2  0

+ 14 18  2  0

+ 20 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+620-89-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    0.2282   -1.0695   -0.0322 C   0  0  0

+   -1.0614   -1.6064   -0.0527 N   0  0  0

+    0.8477   -0.7917    1.1802 C   0  0  0

+    0.8963   -0.8173   -1.2236 C   0  0  0

+   -2.1716   -0.7585   -0.0310 C   0  0  0

+    2.1224   -0.2615    1.1968 C   0  0  0

+    2.1713   -0.2869   -1.1997 C   0  0  0

+   -3.4489   -1.2871    0.1098 C   0  0  0

+   -2.0006    0.6153   -0.1446 C   0  0  0

+    2.7827   -0.0068    0.0084 C   0  0  0

+   -4.5438   -0.4462    0.1313 C   0  0  0

+   -3.1003    1.4507   -0.1224 C   0  0  0

+    4.1491    0.5621    0.0301 N   0  3  0

+   -4.3703    0.9209    0.0127 C   0  0  0

+    4.7319    0.7870   -1.0155 O   0  0  0

+    4.6907    0.8054    1.0936 O   0  5  0

+   -5.5678    1.8355    0.0365 C   0  0  0

+   -1.1945   -2.6332    0.0000 H   0  0  0

+    0.4370    0.1588    0.0000 H   0  0  0

+    1.2780   -1.7798    0.0000 H   0  0  0

+    1.7372    0.6996    0.0000 H   0  0  0

+    2.5858   -1.2357    0.0000 H   0  0  0

+   -3.5844   -2.3136    0.0000 H   0  0  0

+   -1.0464    1.0172    0.0000 H   0  0  0

+   -5.4996   -0.8445    0.0000 H   0  0  0

+   -2.9689    2.4778    0.0000 H   0  0  0

+   -4.9393    2.6584    0.0000 H   0  0  0

+   -6.3907    2.4640    0.0000 H   0  0  0

+   -6.1963    1.0126    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  5  9  2  0

+  6 10  1  0

+  8 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 11 14  1  0

+ 13 15  2  0

+ 13 16  1  0

+ 14 17  1  0

+  7 10  2  0

+ 12 14  2  0

+  2 18  1  0

+  3 19  1  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+756-79-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+   -0.0092   -0.3184   -0.0026 P   0  0  0

+   -0.8418    0.8543    0.7210 O   0  0  0

+    1.5460   -0.1967    0.3956 O   0  0  0

+   -0.6491   -1.9386    0.5348 C   0  0  0

+   -0.1539   -0.1929   -1.4702 O   0  0  0

+   -2.0385    1.0398   -0.0378 C   0  0  0

+    1.9782    1.1007   -0.0190 C   0  0  0

+   -1.6277   -1.5521    0.0000 H   0  0  0

+   -1.0356   -2.9172    0.0000 H   0  0  0

+    0.3295   -2.3251    0.0000 H   0  0  0

+   -1.8773    2.0795    0.0000 H   0  0  0

+   -3.0782    1.2010    0.0000 H   0  0  0

+   -2.1997    0.0001    0.0000 H   0  0  0

+    2.9764    0.7682    0.0000 H   0  0  0

+    2.3107    2.0989    0.0000 H   0  0  0

+    0.9800    1.4332    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  4  9  1  0

+  4 10  1  0

+  6 11  1  0

+  6 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+555-66-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 44                          1 V2000

+    2.5315    0.2656   -0.6897 C   0  0  0

+    3.3724   -0.6561   -0.0934 C   0  0  0

+    2.9100    1.5916   -0.7837 C   0  0  0

+    1.2021   -0.1778   -1.2439 C   0  0  0

+    4.5972   -0.2512    0.4114 C   0  0  0

+    4.1314    2.0024   -0.2818 C   0  0  0

+    0.1331   -0.0668   -0.1549 C   0  0  0

+    4.9785    1.0842    0.3167 C   0  0  0

+    5.4252   -1.1563    0.9985 O   0  0  0

+   -1.1963   -0.5103   -0.7091 C   0  0  0

+    6.1799    1.4865    0.8107 O   0  0  0

+    4.7612   -2.4204    0.9428 C   0  0  0

+   -2.3851   -0.4963    0.1429 C   0  0  0

+   -1.2805   -0.8789   -1.8619 O   0  0  0

+   -3.5624   -0.8890   -0.3479 C   0  0  0

+   -4.7873   -0.8745    0.5299 C   0  0  0

+   -5.8402    0.0537   -0.0790 C   0  0  0

+   -7.0838    0.0683    0.8122 C   0  0  0

+   -8.1366    0.9965    0.2033 C   0  0  0

+   -9.3802    1.0111    1.0945 C   0  0  0

+    3.1335   -1.5689    0.0000 H   0  0  0

+    2.2275    2.2432    0.0000 H   0  0  0

+    0.7620   -1.0125    0.0000 H   0  0  0

+    1.8127   -0.8972    0.0000 H   0  0  0

+    4.3654    2.9165    0.0000 H   0  0  0

+    0.5732    0.7679    0.0000 H   0  0  0

+   -0.4775    0.6526    0.0000 H   0  0  0

+    7.0747    1.7861    0.0000 H   0  0  0

+    3.9258   -1.9816    0.0000 H   0  0  0

+    4.3224   -3.2558    0.0000 H   0  0  0

+    5.5966   -2.8592    0.0000 H   0  0  0

+   -2.5309    0.4360    0.0000 H   0  0  0

+   -3.4167   -1.8213    0.0000 H   0  0  0

+   -5.5860   -1.3770    0.0000 H   0  0  0

+   -4.5312   -1.7827    0.0000 H   0  0  0

+   -5.0415    0.5562    0.0000 H   0  0  0

+   -6.0964    0.9619    0.0000 H   0  0  0

+   -7.8825   -0.4342    0.0000 H   0  0  0

+   -6.8277   -0.8399    0.0000 H   0  0  0

+   -7.3379    1.4990    0.0000 H   0  0  0

+   -8.3927    1.9047    0.0000 H   0  0  0

+   -9.3691    1.9546    0.0000 H   0  0  0

+  -10.3237    1.0222    0.0000 H   0  0  0

+   -9.3913    0.0676    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  7 10  1  0

+  8 11  1  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 15 16  1  0

+ 16 17  1  0

+ 17 18  1  0

+ 18 19  1  0

+ 19 20  1  0

+  6  8  2  0

+  2 21  1  0

+  3 22  1  0

+  4 23  1  0

+  4 24  1  0

+  6 25  1  0

+  7 26  1  0

+  7 27  1  0

+ 11 28  1  0

+ 12 29  1  0

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+ 15 33  1  0

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+ 16 35  1  0

+ 17 36  1  0

+ 17 37  1  0

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+ 18 39  1  0

+ 19 40  1  0

+ 19 41  1  0

+ 20 42  1  0

+ 20 43  1  0

+ 20 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64371-62-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    3.5436   -0.1439   -0.1226 C   0  0  0

+    2.0374   -0.1059   -0.0907 C   0  0  0

+    4.2902    1.1915   -0.1401 C   0  0  0

+    4.2465    0.3546    1.0174 O   0  0  0

+    4.1621   -1.3165   -0.8863 C   0  0  0

+    1.3354   -1.1260    0.5251 C   0  0  0

+    1.3622    0.9521   -0.6727 C   0  0  0

+   -0.0443   -1.0963    0.5573 C   0  0  0

+   -0.0169    0.9919   -0.6464 C   0  0  0

+   -0.7295   -0.0362   -0.0322 C   0  0  0

+   -2.2127    0.0009   -0.0012 C   0  0  0

+   -2.8777    1.2064    0.2150 C   0  0  0

+   -2.9454   -1.1682   -0.1940 C   0  0  0

+   -4.2571    1.2352    0.2424 C   0  0  0

+   -4.3249   -1.1278   -0.1646 C   0  0  0

+   -4.9797    0.0704    0.0556 C   0  0  0

+    5.2686    1.5145    0.0000 H   0  0  0

+    3.6344    1.9862    0.0000 H   0  0  0

+    3.2508   -1.7972    0.0000 H   0  0  0

+    4.6428   -2.2278    0.0000 H   0  0  0

+    5.0734   -0.8358    0.0000 H   0  0  0

+    1.8050   -2.0431    0.0000 H   0  0  0

+    1.8704    1.8484    0.0000 H   0  0  0

+   -0.5466   -1.9959    0.0000 H   0  0  0

+   -0.4816    1.9115    0.0000 H   0  0  0

+   -2.3446    2.0881    0.0000 H   0  0  0

+   -2.4597   -2.0769    0.0000 H   0  0  0

+   -4.7486    2.1407    0.0000 H   0  0  0

+   -4.8634   -2.0062    0.0000 H   0  0  0

+   -6.0096    0.0988    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  6  8  1  0

+  7  9  2  0

+  8 10  2  0

+ 10 11  1  0

+ 11 12  1  0

+ 11 13  2  0

+ 12 14  2  0

+ 13 15  1  0

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+  3  4  1  0

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+ 15 16  2  0

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+  5 19  1  0

+  5 20  1  0

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+  6 22  1  0

+  7 23  1  0

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+  9 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112-53-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 38                          1 V2000

+   -0.1780   -0.4036   -0.0044 C   0  0  0

+   -1.4284    0.4781    0.0052 C   0  0  0

+    1.0701    0.4813    0.0053 C   0  0  0

+   -2.6765   -0.4068   -0.0044 C   0  0  0

+    2.3204   -0.4004   -0.0044 C   0  0  0

+   -3.9268    0.4749    0.0052 C   0  0  0

+    3.5685    0.4846    0.0053 C   0  0  0

+   -5.1749   -0.4100   -0.0045 C   0  0  0

+    4.8189   -0.3971   -0.0043 C   0  0  0

+   -6.4253    0.4717    0.0051 C   0  0  0

+    6.0670    0.4878    0.0053 C   0  0  0

+   -7.6734   -0.4132   -0.0045 C   0  0  0

+    7.2348   -0.3357   -0.0037 O   0  0  0

+   -0.9410   -1.2606    0.0000 H   0  0  0

+    0.5872   -1.2586    0.0000 H   0  0  0

+   -0.6654    1.3351    0.0000 H   0  0  0

+   -2.1936    1.3331    0.0000 H   0  0  0

+    1.8332    1.3383    0.0000 H   0  0  0

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+   -3.4396   -1.2638    0.0000 H   0  0  0

+   -1.9113   -1.2619    0.0000 H   0  0  0

+    1.5574   -1.2574    0.0000 H   0  0  0

+    3.0857   -1.2554    0.0000 H   0  0  0

+   -3.1637    1.3319    0.0000 H   0  0  0

+   -4.6920    1.3300    0.0000 H   0  0  0

+    4.3315    1.3416    0.0000 H   0  0  0

+    2.8032    1.3396    0.0000 H   0  0  0

+   -5.9379   -1.2670    0.0000 H   0  0  0

+   -4.4097   -1.2650    0.0000 H   0  0  0

+    4.0559   -1.2541    0.0000 H   0  0  0

+    5.5841   -1.2521    0.0000 H   0  0  0

+   -5.6623    1.3287    0.0000 H   0  0  0

+   -7.1905    1.3267    0.0000 H   0  0  0

+    6.8301    1.3448    0.0000 H   0  0  0

+    5.3018    1.3428    0.0000 H   0  0  0

+   -8.3371    0.5229    0.0000 H   0  0  0

+   -8.6095   -1.0769    0.0000 H   0  0  0

+   -7.0097   -1.3493    0.0000 H   0  0  0

+    8.1726   -0.9970    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  3  5  1  0

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+  5  7  1  0

+  6  8  1  0

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+  1 14  1  0

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+  8 28  1  0

+  8 29  1  0

+  9 30  1  0

+  9 31  1  0

+ 10 32  1  0

+ 10 33  1  0

+ 11 34  1  0

+ 11 35  1  0

+ 12 36  1  0

+ 12 37  1  0

+ 12 38  1  0

+ 13 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13306-69-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+    1.6741   -0.2430    0.1819 P   0  0  0

+    0.6262   -0.4931    1.3783 O   0  0  0

+    3.1678   -0.5351    0.7070 O   0  0  0

+    1.3339   -1.2290   -1.0445 O   0  0  0

+    1.5520    1.5261   -0.3911 S   0  0  0

+   -0.6025   -0.1583    0.9010 C   0  0  0

+    4.0548   -0.1950   -0.3605 C   0  0  0

+    0.6114   -0.4578   -2.0063 C   0  0  0

+   -1.5081   -1.1523    0.5599 C   0  0  0

+   -0.9515    1.1765    0.7610 C   0  0  0

+   -2.7561   -0.8132    0.0757 C   0  0  0

+   -2.1994    1.5175    0.2768 C   0  0  0

+   -3.1045    0.5233   -0.0698 C   0  0  0

+   -3.7395   -1.8932   -0.2953 C   0  0  0

+   -4.3687    0.8677   -0.5610 N   0  0  0

+    4.4066   -1.1126    0.0000 H   0  0  0

+    4.9724    0.1568    0.0000 H   0  0  0

+    3.7030    0.7226    0.0000 H   0  0  0

+    1.3286    0.2141    0.0000 H   0  0  0

+   -0.0605    0.2594    0.0000 H   0  0  0

+   -0.1058   -1.1297    0.0000 H   0  0  0

+   -1.2334   -2.0958    0.0000 H   0  0  0

+   -0.2528    1.8675    0.0000 H   0  0  0

+   -2.4736    2.4612    0.0000 H   0  0  0

+   -4.4661   -1.2316    0.0000 H   0  0  0

+   -4.4011   -2.6198    0.0000 H   0  0  0

+   -3.0129   -2.5548    0.0000 H   0  0  0

+   -4.6191    1.8180    0.0000 H   0  0  0

+   -5.0665    0.1757    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

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+ 12 13  2  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+117-08-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 16                          1 V2000

+   -1.1269    0.7057   -0.0023 C   0  0  0

+   -1.1269   -0.7058   -0.0020 C   0  0  0

+    0.0768    1.3958   -0.0013 C   0  0  0

+   -2.5453    1.1107    0.0024 C   0  0  0

+    0.0769   -1.3958   -0.0009 C   0  0  0

+   -2.5452   -1.1108   -0.0032 C   0  0  0

+    1.2742    0.6919   -0.0002 C   0  0  0

+    0.0862    3.1317   -0.0022 Cl  0  0  0

+   -3.3088   -0.0001    0.0051 O   0  0  0

+   -2.9562    2.2533    0.0039 O   0  0  0

+    1.2742   -0.6919    0.0000 C   0  0  0

+    0.0864   -3.1317   -0.0001 Cl  0  0  0

+   -2.9561   -2.2534   -0.0033 O   0  0  0

+    2.7809    1.5541    0.0003 Cl  0  0  0

+    2.7810   -1.5539    0.0020 Cl  0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  2  0

+  5 12  1  0

+  6 13  2  0

+  7 14  1  0

+ 11 15  1  0

+  6  9  1  0

+  7 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2314-61-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.4244   -0.3118    0.0574 C   0  0  0

+   -1.8827   -0.0685    0.0183 C   0  0  0

+    0.7682    0.9624   -0.1820 S   0  0  0

+    0.1024   -1.5065    0.2813 C   0  0  0

+   -2.7313   -0.9930   -0.5925 C   0  0  0

+   -2.4166    1.0836    0.5968 C   0  0  0

+    2.3477    0.1579   -0.0393 C   0  0  0

+    1.8639   -1.5239    0.2768 S   0  0  0

+   -4.0905   -0.7602   -0.6256 C   0  0  0

+   -3.7780    1.3047    0.5568 C   0  0  0

+    3.9185    0.8262   -0.1690 S   0  0  0

+   -4.6131    0.3871   -0.0551 C   0  0  0

+   -0.4668   -2.3702    0.0000 H   0  0  0

+   -2.3968   -1.9719    0.0000 H   0  0  0

+   -1.7915    1.9078    0.0000 H   0  0  0

+   -4.7219   -1.5796    0.0000 H   0  0  0

+   -4.1188    2.2814    0.0000 H   0  0  0

+   -5.6351    0.5473    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  2  0

+  9 12  1  0

+  7  8  1  0

+ 10 12  2  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 12 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6755-16-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -0.6069    0.0218   -0.0035 C   0  0  0

+   -1.7772   -0.6501   -0.0028 O   0  0  0

+   -0.8954    1.3708   -0.0010 C   0  0  0

+    0.6864   -0.5549   -0.0011 C   0  0  0

+   -2.7932    0.2238    0.0001 C   0  0  0

+   -2.2943    1.4799    0.0012 C   0  0  0

+    1.7841    0.2416   -0.0022 C   0  0  0

+   -4.2308   -0.1298    0.0010 N   0  3  0

+    3.0769   -0.3349    0.0003 C   0  0  0

+   -5.0741    0.7490    0.0037 O   0  0  0

+   -4.5702   -1.2996   -0.0010 O   0  5  0

+    4.1677    0.4567   -0.0008 N   0  0  0

+    3.2034   -1.5461    0.0034 O   0  0  0

+    5.5057   -0.1400    0.0017 C   0  0  0

+    6.5589    0.9698   -0.0002 C   0  0  0

+   -0.2255    2.1362    0.0000 H   0  0  0

+    0.7921   -1.5666    0.0000 H   0  0  0

+   -2.8324    2.3431    0.0000 H   0  0  0

+    1.6784    1.2533    0.0000 H   0  0  0

+    4.0620    1.4684    0.0000 H   0  0  0

+    4.9891   -1.0162    0.0000 H   0  0  0

+    6.3179   -0.7523    0.0000 H   0  0  0

+    7.2967    0.2696    0.0000 H   0  0  0

+    7.2591    1.7076    0.0000 H   0  0  0

+    5.8211    1.6700    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+  4  7  2  0

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+  5  6  2  0

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+  4 17  1  0

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+ 12 20  1  0

+ 14 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100333-37-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+   -0.1007    0.0301   -0.0032 C   0  0  0

+   -1.2340   -0.9102   -0.0528 C   0  0  0

+   -0.6277    1.3414    0.0811 C   0  0  0

+    1.2893   -0.1465   -0.0292 C   0  0  0

+   -2.3942   -0.1292    0.0007 C   0  0  0

+   -1.4080   -2.2827   -0.1340 C   0  0  0

+   -2.1001    1.2360    0.0815 C   0  0  0

+    0.2420    2.4259    0.1443 C   0  0  0

+    2.1369    0.9599    0.0365 C   0  0  0

+    1.8779   -1.4971   -0.1249 C   0  0  0

+   -3.6905   -0.6507   -0.0240 C   0  0  0

+   -2.6943   -2.8180   -0.1588 C   0  0  0

+   -3.1766    2.1045    0.1387 C   0  0  0

+    1.6098    2.2332    0.1237 C   0  0  0

+    3.6284    0.7493    0.0076 C   0  0  0

+    3.1425   -1.6856    0.2287 C   0  0  0

+   -3.8237   -2.0470   -0.1067 C   0  0  0

+   -4.7560    0.2640    0.0355 C   0  0  0

+   -4.4765    1.6007    0.1145 C   0  0  0

+    3.9830   -0.5463    0.7345 C   0  0  0

+    4.0722    0.6715   -1.3485 O   0  0  0

+    5.3649   -0.8455    0.5276 O   0  0  0

+   -0.5757   -2.9171    0.0000 H   0  0  0

+   -0.1437    3.3987    0.0000 H   0  0  0

+    1.2413   -2.3277    0.0000 H   0  0  0

+   -2.8012   -3.8590    0.0000 H   0  0  0

+   -3.0155    3.1385    0.0000 H   0  0  0

+    2.2507    3.0605    0.0000 H   0  0  0

+    3.7919    1.7829    0.0000 H   0  0  0

+    3.5439   -2.6521    0.0000 H   0  0  0

+   -4.7712   -2.4912    0.0000 H   0  0  0

+   -5.7468   -0.0728    0.0000 H   0  0  0

+   -5.2745    2.2777    0.0000 H   0  0  0

+    2.9542   -0.3546    0.0000 H   0  0  0

+    5.1030    0.4908    0.0000 H   0  0  0

+    6.3877   -1.0669    0.0000 H   0  0  0

+  1  2  1  0

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+  5  7  1  0

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+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4394-00-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+   -2.2666    0.6139    0.6331 C   0  0  0

+   -2.9997   -0.4515    0.0810 C   0  0  0

+   -0.9772    0.4001    1.0861 N   0  0  0

+   -2.8022    1.8220    0.7164 N   0  0  0

+   -4.3027   -0.2102   -0.3706 C   0  0  0

+   -2.4078   -1.7965   -0.0198 C   0  0  0

+    0.1000    0.4975    0.2006 C   0  0  0

+   -4.0255    2.0701    0.2916 C   0  0  0

+   -4.8124    1.0706   -0.2529 C   0  0  0

+   -3.0622   -2.7730   -0.6790 O   0  0  0

+   -1.3295   -2.0258    0.4915 O   0  0  0

+    1.3811    0.1682    0.6240 C   0  0  0

+   -0.1094    0.9184   -1.1067 C   0  0  0

+    2.4432    0.2656   -0.2536 C   0  0  0

+    0.9568    1.0135   -1.9789 C   0  0  0

+    2.2322    0.6908   -1.5522 C   0  0  0

+    3.8336   -0.0914    0.2050 C   0  0  0

+    4.7331    0.0856   -0.8518 F   0  0  0

+    4.1995    0.7358    1.2723 F   0  0  0

+    3.8591   -1.4271    0.6203 F   0  0  0

+   -1.0126   -0.5533    0.0000 H   0  0  0

+   -4.9082   -0.9475    0.0000 H   0  0  0

+   -4.3543    2.9657    0.0000 H   0  0  0

+   -5.7566    1.2076    0.0000 H   0  0  0

+   -3.5933   -3.5656    0.0000 H   0  0  0

+    1.3048   -0.7828    0.0000 H   0  0  0

+   -0.9420    1.3842    0.0000 H   0  0  0

+    1.0325    1.9646    0.0000 H   0  0  0

+    2.8314    1.4333    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  2  0

+  2  5  2  0

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+  8  9  2  0

+ 15 16  1  0

+  3 21  1  0

+  5 22  1  0

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+  9 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+19408-84-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 51                          1 V2000

+    3.5394    0.7438   -0.2882 C   0  0  0

+    4.1828   -0.4313   -0.6293 C   0  0  0

+    4.0943    1.5913    0.6527 C   0  0  0

+    2.2335    1.1048   -0.9479 C   0  0  0

+    5.3865   -0.7619   -0.0278 C   0  0  0

+    5.2949    1.2674    1.2566 C   0  0  0

+    1.1231    0.5563   -0.1654 N   0  0  0

+    5.9450    0.0911    0.9192 C   0  0  0

+    6.0204   -1.9178   -0.3618 O   0  0  0

+   -0.1478    0.7551   -0.5679 C   0  0  0

+    7.1261   -0.2290    1.5124 O   0  0  0

+    5.2090   -2.5648   -1.3441 C   0  0  0

+   -1.2900    0.1909    0.2371 C   0  0  0

+   -0.3721    1.3880   -1.5778 O   0  0  0

+   -2.6159    0.5574   -0.4327 C   0  0  0

+   -3.7756   -0.0155    0.3845 C   0  0  0

+   -5.1014    0.3511   -0.2853 C   0  0  0

+   -6.2611   -0.2218    0.5319 C   0  0  0

+   -7.5870    0.1447   -0.1379 C   0  0  0

+   -8.7467   -0.4281    0.6794 C   0  0  0

+  -10.0726   -0.0616    0.0095 C   0  0  0

+   -8.6160   -1.9507    0.7523 C   0  0  0

+    3.5812   -1.1923    0.0000 H   0  0  0

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+   -5.7552    1.0678    0.0000 H   0  0  0

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+   -8.8383    0.5377    0.0000 H   0  0  0

+   -9.8141    0.8734    0.0000 H   0  0  0

+  -11.0076    0.1969    0.0000 H   0  0  0

+  -10.3311   -0.9966    0.0000 H   0  0  0

+   -9.5825   -2.0337    0.0000 H   0  0  0

+   -8.5330   -2.9172    0.0000 H   0  0  0

+   -7.6495   -1.8677    0.0000 H   0  0  0

+  1  2  2  0

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+ 21 47  1  0

+ 21 48  1  0

+ 22 49  1  0

+ 22 50  1  0

+ 22 51  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96-37-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.8172    0.0713    0.4619 C   0  0  0

+    0.0014   -1.2153    0.2560 C   0  0  0

+    0.0597    1.2367   -0.0409 C   0  0  0

+   -2.0978    0.0000   -0.3721 C   0  0  0

+    1.3471   -0.7868   -0.3648 C   0  0  0

+    1.5069    0.6941    0.0599 C   0  0  0

+   -1.3381    1.0464    0.0000 H   0  0  0

+   -0.9789   -1.7263    0.0000 H   0  0  0

+    0.4262   -2.2359    0.0000 H   0  0  0

+    0.5447    2.2301    0.0000 H   0  0  0

+   -0.8830    1.8142    0.0000 H   0  0  0

+   -2.1593    1.1038    0.0000 H   0  0  0

+   -3.2016   -0.0615    0.0000 H   0  0  0

+   -2.0363   -1.1038    0.0000 H   0  0  0

+    1.5338   -1.8764    0.0000 H   0  0  0

+    2.4521   -0.7524    0.0000 H   0  0  0

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+    1.8071    1.7581    0.0000 H   0  0  0

+  1  2  1  0

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+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+20562-03-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+133141                          1 V2000

+   -7.3643   -0.6506    0.8937 C   0  0  2

+   -8.8406   -0.9007    1.1653 C   0  0  0

+   -7.3839    0.3276   -0.3071 C   0  0  0

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+   -8.5065    1.2983    0.0477 C   0  0  0

+   -5.1456   -1.3632    0.1204 C   0  0  0

+  -10.6450    0.1575   -0.0323 N   0  0  0

+  -10.8637   -1.3081    0.0187 C   0  0  0

+   -8.7256   -1.6122   -1.2478 C   0  0  0

+   -5.0374    0.1269    0.4482 C   0  0  0

+   -6.0092    2.3808    0.1047 C   0  0  0

+  -11.9169    0.7537    0.3241 C   0  0  0

+  -11.6432   -1.6830   -1.2307 C   0  0  0

+   -3.6178    0.6208    0.2120 C   0  0  2

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+  -14.2701    1.0532   -0.4813 C   0  0  0

+   -2.1642    2.7420    0.1874 C   0  0  0

+   -2.0112    1.0572   -1.6557 C   0  0  0

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+ 60133  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+122-69-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+    4.4619   -0.0303   -0.0009 C   0  0  0

+    3.3059    0.8805   -0.0005 C   0  0  0

+    5.7621    0.4844   -0.0006 C   0  0  0

+    4.2658   -1.4152    0.0042 C   0  0  0

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+    0.9042    1.2851   -0.0005 C   0  0  0

+    6.6378   -1.7446   -0.0018 C   0  0  0

+   -0.3486    0.7849   -0.0008 O   0  0  0

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+   -1.2395    1.9022   -0.0003 C   0  0  0

+   -2.6636    1.4091   -0.0006 C   0  0  0

+   -2.9143    0.1074   -0.0013 C   0  0  0

+   -4.3111   -0.3762   -0.0017 C   0  0  0

+   -4.5783   -1.7455   -0.0024 C   0  0  0

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+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+76180-96-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.3737   -0.4269   -0.0014 C   0  0  0

+   -1.0861   -0.4336   -0.0006 C   0  0  0

+    1.0370    0.8038   -0.0007 C   0  0  0

+    1.3123   -1.3927    0.0026 N   0  0  0

+   -1.7785    0.8016    0.0008 C   0  0  0

+   -1.8172   -1.6284   -0.0016 C   0  0  0

+    2.3905    0.5094   -0.0017 N   0  0  0

+    0.3112    1.9962    0.0007 C   0  0  0

+    2.5061   -0.8494   -0.0006 C   0  0  0

+   -1.0462    2.0040    0.0014 C   0  0  0

+   -3.1152    0.8105    0.0011 N   0  0  0

+   -3.1838   -1.5498   -0.0013 C   0  0  0

+    3.4912    1.4762   -0.0016 C   0  0  0

+    3.6967   -1.5460    0.0021 N   0  0  0

+   -3.8052   -0.3052    0.0001 C   0  0  0

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+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+70897-83-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 23                          1 V2000

+   -3.0959    0.0000    0.8464 O   0  0  0

+   -2.0889    0.0000   -0.1675 C   0  0  0

+   -1.1686    1.2209    0.0228 C   0  0  0

+   -1.1686   -1.2209    0.0228 C   0  0  0

+    0.2265    0.7724   -0.4206 C   0  0  0

+    0.2265   -0.7724   -0.4206 C   0  0  0

+    0.4023    0.0000   -1.6025 O   0  0  0

+    1.4042    1.4562    0.2257 C   0  0  0

+    1.4042   -1.4562    0.2258 C   0  0  0

+    2.3767    0.7311    0.7594 C   0  0  0

+    2.3767   -0.7311    0.7595 C   0  0  0

+   -4.1173    0.0000    0.0000 H   0  0  0

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+   -2.0476    1.7410    0.0000 H   0  0  0

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+ 10 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106671-91-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+   -0.3785    0.2559    0.0271 C   0  0  0

+   -1.2717   -0.9015   -0.0826 C   0  0  0

+    1.0985    0.2347    0.0236 C   0  0  0

+   -1.1547    1.3253    0.1241 N   0  0  0

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+   -2.4250    0.9724    0.0880 C   0  0  0

+   -3.8681   -0.8583   -0.0767 C   0  0  0

+   -1.7844   -3.0213   -0.2841 O   0  0  0

+    3.1913    1.1977   -0.6573 C   0  0  0

+    3.1657   -0.7848    0.7006 C   0  0  0

+   -4.0506    1.5637    0.1385 S   0  0  0

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+    5.6039    0.1706    0.0143 Cl  0  0  0

+    1.3577    2.1334    0.0000 H   0  0  0

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+   -4.0386   -1.8618    0.0000 H   0  0  0

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+ 15 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+62826-28-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.0984   -0.4108    0.3923 C   0  0  0

+   -1.0948    0.5072    0.0928 C   0  0  0

+    1.2714    0.0687    0.7982 C   0  0  0

+   -0.3647   -1.7643    0.3235 C   0  0  0

+   -2.3548    0.0627   -0.2801 C   0  0  0

+   -0.8370    1.8395    0.1652 O   0  0  0

+    2.1463    0.2264   -0.4470 C   0  0  0

+   -1.6231   -2.2049   -0.0434 C   0  0  0

+   -2.6146   -1.2924   -0.3524 C   0  0  0

+   -2.0438    2.5140   -0.1961 C   0  0  0

+    3.5370    0.7132   -0.0348 C   0  0  0

+    3.2686   -0.6534   -0.3551 O   0  0  0

+    1.5697    1.0594    0.0000 H   0  0  0

+    0.5238    0.7839    0.0000 H   0  0  0

+    0.4171   -2.4419    0.0000 H   0  0  0

+   -3.1390    0.7375    0.0000 H   0  0  0

+    1.8828    1.2269    0.0000 H   0  0  0

+   -1.8323   -3.2181    0.0000 H   0  0  0

+   -3.5971   -1.6166    0.0000 H   0  0  0

+   -1.5390    3.4171    0.0000 H   0  0  0

+   -2.9469    3.0188    0.0000 H   0  0  0

+   -2.5486    1.6109    0.0000 H   0  0  0

+    4.5714    0.6956    0.0000 H   0  0  0

+    3.3723    1.7346    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7 11  1  0

+  7 12  1  0

+  8  9  2  0

+ 11 12  1  0

+  3 13  1  0

+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1663-39-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+   -0.2303   -0.7669    0.0903 O   0  0  0

+   -1.5041   -0.0772   -0.0099 C   0  0  0

+    0.9208   -0.0675    0.0378 C   0  0  0

+   -1.5594    0.7032   -1.3248 C   0  0  0

+   -2.6418   -1.0996    0.0246 C   0  0  0

+   -1.6533    0.8917    1.1648 C   0  0  0

+    2.2091   -0.7739    0.0111 C   0  0  0

+    0.8932    1.1473    0.0126 O   0  0  0

+    3.3456   -0.0834   -0.0408 C   0  0  0

+   -0.5581    0.7742    0.0000 H   0  0  0

+   -1.6304    1.7045    0.0000 H   0  0  0

+   -2.5607    0.6322    0.0000 H   0  0  0

+   -3.3127   -0.3530    0.0000 H   0  0  0

+   -3.3884   -1.7705    0.0000 H   0  0  0

+   -1.9709   -1.8462    0.0000 H   0  0  0

+   -0.6612    1.0445    0.0000 H   0  0  0

+   -1.8061    1.8838    0.0000 H   0  0  0

+   -2.6454    0.7389    0.0000 H   0  0  0

+    2.2314   -1.7774    0.0000 H   0  0  0

+    4.2259   -0.5657    0.0000 H   0  0  0

+    3.3232    0.9201    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  2  1  0

+  6  2  1  0

+  7  3  1  0

+  8  3  2  0

+  9  7  2  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+  6 18  1  0

+  7 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+616-44-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -1.0809    0.0625    0.0021 C   0  0  0

+   -0.5127   -1.1976    0.0011 C   0  0  0

+   -0.2705    1.1490    0.0015 C   0  0  0

+   -2.5790    0.2258   -0.0024 C   0  0  0

+    0.8382   -1.3095   -0.0005 C   0  0  0

+    1.3504    0.4007   -0.0006 S   0  0  0

+   -1.1377   -2.0826    0.0000 H   0  0  0

+   -0.5372    2.1991    0.0000 H   0  0  0

+   -2.4616    1.3029    0.0000 H   0  0  0

+   -3.6561    0.3432    0.0000 H   0  0  0

+   -2.6964   -0.8513    0.0000 H   0  0  0

+    1.4487   -2.2046    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  6  1  0

+  2  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+74940-61-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 24                          1 V2000

+   -0.7434    1.4923   -0.0119 P   0  0  0

+   -0.2247   -0.2154   -0.3836 C   0  0  0

+    0.4676    2.5032   -0.3340 O   0  0  0

+   -2.0178    1.8754   -0.9181 O   0  0  0

+   -1.1061    1.5973    1.4192 O   0  0  0

+    0.9425   -0.5507    0.4124 O   0  0  0

+   -1.3647   -1.1791   -0.0482 C   0  0  0

+    1.2649    2.5830    0.8492 C   0  0  0

+   -2.4619    3.1621   -0.4833 C   0  0  0

+    2.1734   -0.3216   -0.0717 C   0  0  0

+   -0.8517   -2.8680   -0.4158 Cl  0  0  0

+   -1.7718   -1.0423    1.7029 Cl  0  0  0

+   -2.8141   -0.7626   -1.0364 Cl  0  0  0

+    3.3848   -0.7316    0.7254 C   0  0  0

+    2.3100    0.2134   -1.1464 O   0  0  0

+    4.8789   -0.2930   -0.1837 Cl  0  0  0

+   -0.0156   -1.1913    0.0000 H   0  0  0

+    1.3643    1.5899    0.0000 H   0  0  0

+    2.2580    2.6824    0.0000 H   0  0  0

+    1.1655    3.5761    0.0000 H   0  0  0

+   -1.5185    3.4877    0.0000 H   0  0  0

+   -2.7875    4.1055    0.0000 H   0  0  0

+   -3.4053    2.8365    0.0000 H   0  0  0

+    2.7840   -1.5286    0.0000 H   0  0  0

+    3.9526   -1.5524    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  4  9  1  0

+  6 10  1  0

+  7 11  1  0

+  7 12  1  0

+  7 13  1  0

+ 10 14  1  0

+ 10 15  2  0

+ 14 16  1  0

+  2 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 14 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+63041-90-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+   -0.7398    0.1503   -0.0026 C   0  0  0

+   -2.1406    0.0226    0.0013 C   0  0  0

+   -0.1558    1.4402    0.0054 C   0  0  0

+    0.0695   -1.0088   -0.0203 C   0  0  0

+   -2.9554    1.1764    0.0126 C   0  0  0

+   -2.7311   -1.2634   -0.0067 C   0  0  0

+    1.3148    1.5637    0.0012 C   0  0  0

+   -0.9704    2.5675    0.0175 C   0  0  0

+    1.5263   -0.8750   -0.0238 C   0  0  0

+   -0.5322   -2.2722   -0.0339 C   0  0  0

+   -2.3521    2.4453    0.0199 C   0  0  0

+   -4.3583    1.0364    0.0160 C   0  0  0

+   -1.9174   -2.3985   -0.0180 C   0  0  0

+   -4.1905   -1.3664   -0.0024 C   0  0  0

+    2.1186    0.3960   -0.0106 C   0  0  0

+    1.9175    2.8135    0.0083 C   0  0  0

+    2.3791   -2.0870   -0.0419 N   0  3  0

+   -4.9494   -0.2170    0.0083 C   0  0  0

+    3.5225    0.5250   -0.0150 C   0  0  0

+    3.3039    2.9165    0.0039 C   0  0  0

+    2.7258   -2.5720   -1.1040 O   0  0  0

+    2.7908   -2.6812    1.1757 O   0  5  0

+    4.0956    1.7809   -0.0077 C   0  0  0

+   -0.5335    3.5241    0.0000 H   0  0  0

+    0.0691   -3.1350    0.0000 H   0  0  0

+   -2.9525    3.3087    0.0000 H   0  0  0

+   -4.9649    1.8955    0.0000 H   0  0  0

+   -2.3548   -3.3549    0.0000 H   0  0  0

+   -4.6559   -2.3095    0.0000 H   0  0  0

+    1.3256    3.6828    0.0000 H   0  0  0

+   -5.9984   -0.2921    0.0000 H   0  0  0

+    4.1311   -0.3327    0.0000 H   0  0  0

+    3.7556    3.8662    0.0000 H   0  0  0

+    5.1430    1.8758    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  9 17  1  0

+ 12 18  1  0

+ 15 19  1  0

+ 16 20  2  0

+ 17 21  2  0

+ 17 22  1  0

+ 19 23  2  0

+  8 11  2  0

+  9 15  2  0

+ 10 13  2  0

+ 14 18  2  0

+ 20 23  1  0

+  8 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 23 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6098-45-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 46                          1 V2000

+   -2.6830   -0.0593   -0.4168 C   0  0  0

+   -4.0728   -0.5755   -0.3614 C   0  0  0

+   -2.2609    0.2741    0.8681 C   0  0  0

+   -1.8118    0.1171   -1.4948 C   0  0  0

+   -4.5196   -0.5649    0.9576 C   0  0  0

+   -4.9239   -1.0326   -1.3693 C   0  0  0

+   -3.3989   -0.0265    1.8128 C   0  0  0

+   -0.9963    0.7785    1.0761 C   0  0  0

+   -0.5482    0.6232   -1.2850 C   0  0  0

+   -5.7906   -1.0019    1.2641 C   0  0  0

+   -6.1942   -1.4680   -1.0531 C   0  0  0

+   -0.1336    0.9571   -0.0001 C   0  0  0

+   -6.6289   -1.4537    0.2598 C   0  0  0

+    1.1478    1.4680    0.2095 N   0  0  0

+    2.0618    0.7184    0.5032 O   0  0  0

+    1.3742    2.7909    0.0870 C   0  0  0

+    2.7101    0.0398   -0.4591 C   0  0  0

+    1.8435    3.5884    1.2765 C   0  0  0

+    1.2002    3.3399   -0.9812 O   0  0  0

+    3.8189   -0.8696   -0.1028 C   0  0  0

+    2.3844    0.1743   -1.6221 O   0  0  0

+    4.4945   -1.5760   -1.0999 C   0  0  0

+    4.1994   -1.0220    1.2316 C   0  0  0

+    5.5285   -2.4233   -0.7604 C   0  0  0

+    5.2355   -1.8728    1.5574 C   0  0  0

+    5.8969   -2.5741    0.5650 C   0  0  0

+   -1.6044   -0.5771    0.0000 H   0  0  0

+   -4.6341   -1.6967    0.0000 H   0  0  0

+   -3.2534    0.6833    0.0000 H   0  0  0

+   -3.9702    0.4192    0.0000 H   0  0  0

+   -1.2048    1.4724    0.0000 H   0  0  0

+   -0.1822   -0.0021    0.0000 H   0  0  0

+   -6.0812   -0.3382    0.0000 H   0  0  0

+   -6.0869   -2.1846    0.0000 H   0  0  0

+   -7.3343   -1.6194    0.0000 H   0  0  0

+    2.4680    3.2209    0.0000 H   0  0  0

+    2.2110    4.2129    0.0000 H   0  0  0

+    1.2190    3.9559    0.0000 H   0  0  0

+    4.0022   -2.1076    0.0000 H   0  0  0

+    4.5683   -0.3984    0.0000 H   0  0  0

+    5.1575   -3.0457    0.0000 H   0  0  0

+    5.7300   -1.3432    0.0000 H   0  0  0

+    6.4943   -2.9842    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  6 11  1  0

+  8 12  2  0

+ 10 13  1  0

+ 12 14  1  0

+ 14 15  1  0

+ 14 16  1  0

+ 15 17  1  0

+ 16 18  1  0

+ 16 19  2  0

+ 17 20  1  0

+ 17 21  2  0

+ 20 22  1  0

+ 20 23  2  0

+ 22 24  2  0

+ 23 25  1  0

+ 24 26  1  0

+  5  7  1  0

+  9 12  1  0

+ 11 13  2  0

+ 25 26  2  0

+  4 27  1  0

+  6 28  1  0

+  7 29  1  0

+  7 30  1  0

+  8 31  1  0

+  9 32  1  0

+ 10 33  1  0

+ 11 34  1  0

+ 13 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+ 22 39  1  0

+ 23 40  1  0

+ 24 41  1  0

+ 25 42  1  0

+ 26 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-89-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+    1.3104    0.1896   -0.0033 C   0  0  0

+    0.0865   -0.4875   -0.0027 C   0  0  0

+    1.3276    1.5879   -0.0014 C   0  0  0

+    2.5735   -0.5656    0.0002 C   0  0  0

+   -1.0925    0.2271   -0.0002 C   0  0  0

+    0.1397    2.2884    0.0011 C   0  0  0

+    3.8900    0.1679   -0.0005 C   0  0  0

+    2.5550   -1.7780    0.0036 O   0  0  0

+   -1.0671    1.6112    0.0017 C   0  0  0

+   -2.3886   -0.4874    0.0000 N   0  3  0

+   -3.4312    0.1424    0.0022 O   0  0  0

+   -2.4128   -1.7051   -0.0020 O   0  5  0

+    0.0660   -1.5254    0.0000 H   0  0  0

+    2.2321    2.0972    0.0000 H   0  0  0

+    0.1508    3.3264    0.0000 H   0  0  0

+    4.3952   -0.7389    0.0000 H   0  0  0

+    4.7968    0.6731    0.0000 H   0  0  0

+    3.3848    1.0747    0.0000 H   0  0  0

+   -1.9580    2.1439    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  1  0

+ 10 11  2  0

+ 10 12  1  0

+  6  9  2  0

+  2 13  1  0

+  3 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+873-76-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -1.5159   -0.2060   -0.2620 C   0  0  0

+   -0.7555   -1.3423   -0.0590 C   0  0  0

+   -0.9035    1.0310   -0.3429 C   0  0  0

+   -3.0124   -0.3161   -0.4014 C   0  0  0

+    0.6178   -1.2425    0.0632 C   0  0  0

+    0.4693    1.1320   -0.2208 C   0  0  0

+   -3.6441    0.4447    0.6302 O   0  0  0

+    1.2310   -0.0052   -0.0176 C   0  0  0

+    2.9556    0.1209    0.1358 Cl  0  0  0

+   -1.2086   -2.2703    0.0000 H   0  0  0

+   -1.4800    1.8878    0.0000 H   0  0  0

+   -3.9253   -0.7989    0.0000 H   0  0  0

+   -2.7271   -1.3086    0.0000 H   0  0  0

+    1.1937   -2.0997    0.0000 H   0  0  0

+    0.9218    2.0603    0.0000 H   0  0  0

+   -4.3038    1.2392    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  8  9  1  0

+  6  8  1  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+15743-13-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+   -1.2310    0.0000   -0.0001 C   0  0  0

+   -0.3053   -1.1977    0.0000 C   0  0  0

+   -0.3053    1.1977    0.0003 C   0  0  0

+   -2.2589    0.0002   -1.4813 Cl  0  0  0

+   -2.2595   -0.0002    1.4808 Cl  0  0  0

+    1.0652   -0.6721    0.0003 C   0  0  0

+   -0.6325   -2.3652    0.0001 O   0  0  0

+    1.0652    0.6721    0.0005 C   0  0  0

+   -0.6325    2.3652    0.0004 O   0  0  0

+    2.4957   -1.6556   -0.0001 Cl  0  0  0

+    2.4957    1.6556    0.0000 Cl  0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  8  1  0

+  3  9  2  0

+  6 10  1  0

+  8 11  1  0

+  6  8  2  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+396-30-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.3529    0.6344   -0.0030 C   0  0  0

+   -0.6477   -0.7518   -0.0009 C   0  0  0

+    0.9852    1.0597   -0.0023 C   0  0  0

+   -1.4149    1.5580    0.0002 C   0  0  0

+    0.4116   -1.6766    0.0013 C   0  0  0

+   -1.9201   -1.1609   -0.0007 N   0  0  0

+    1.9861    0.1339    0.0003 C   0  0  0

+   -2.6916    1.0720    0.0051 C   0  0  0

+    1.6971   -1.2316    0.0015 C   0  0  0

+   -2.9118   -0.3034   -0.0023 C   0  0  0

+    3.2736    0.5433    0.0005 F   0  0  0

+    1.2103    2.0695    0.0000 H   0  0  0

+   -1.2337    2.5766    0.0000 H   0  0  0

+    0.2139   -2.6922    0.0000 H   0  0  0

+   -3.4942    1.7249    0.0000 H   0  0  0

+    2.4728   -1.9162    0.0000 H   0  0  0

+   -3.8839   -0.6577    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

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+  6 10  1  0

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+  7  9  1  0

+  8 10  2  0

+  3 12  1  0

+  4 13  1  0

+  5 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+86674-49-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+   -0.3545   -0.2145   -0.0008 C   0  0  0

+   -1.5754    0.2458   -0.0171 C   0  0  0

+    0.7901    0.7158   -0.0094 C   0  0  0

+   -0.1008   -1.6661    0.0326 C   0  0  0

+   -1.8207    1.7000   -0.0443 C   0  0  0

+   -2.7249   -0.6769   -0.0081 C   0  0  0

+    2.1435    0.1335    0.0106 C   0  0  0

+    0.5772    2.0099   -0.0338 C   0  0  0

+    1.1391   -2.0961    0.0489 C   0  0  0

+   -1.2443   -2.5938    0.0462 C   0  0  0

+   -0.8060    2.5314   -0.0522 C   0  0  0

+   -3.2216    2.1562   -0.0611 C   0  0  0

+   -2.4789   -2.1285    0.0184 C   0  0  0

+   -3.9400   -0.1814   -0.0244 C   0  0  0

+    2.2825   -1.1748    0.0350 C   0  0  0

+    3.2343    0.9374    0.0034 N   0  3  0

+    1.3723   -3.4376    0.0798 O   0  0  0

+   -4.1901    1.2653   -0.0514 C   0  0  0

+    4.1356    0.7339   -0.7901 O   0  0  0

+    3.3134    1.8635    0.7905 O   0  5  0

+    1.3670    2.6573    0.0000 H   0  0  0

+   -1.0810   -3.6019    0.0000 H   0  0  0

+   -0.9717    3.5391    0.0000 H   0  0  0

+   -3.4389    3.1540    0.0000 H   0  0  0

+   -3.2671   -2.7779    0.0000 H   0  0  0

+   -4.7357   -0.8215    0.0000 H   0  0  0

+    3.2257   -1.5662    0.0000 H   0  0  0

+    1.5472   -4.4437    0.0000 H   0  0  0

+   -5.1569    1.5942    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1806-54-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 80 79                          1 V2000

+   -0.0188    1.3754    0.1820 P   0  0  0

+   -1.3339    1.4215   -0.7457 O   0  0  0

+   -0.0091    0.0080    1.0318 O   0  0  0

+    1.2952    1.4399   -0.7460 O   0  0  0

+   -0.0268    2.5309    1.1068 O   0  0  0

+   -2.4489    1.6113    0.1276 C   0  0  0

+    0.0109   -1.0647    0.0879 C   0  0  0

+    2.4087    1.6367    0.1277 C   0  0  0

+   -3.7378    1.6643   -0.6952 C   0  0  0

+    0.0210   -2.4004    0.8341 C   0  0  0

+    3.6965    1.7073   -0.6954 C   0  0  0

+   -4.9317    1.8676    0.2398 C   0  0  0

+    0.0425   -3.5490   -0.1765 C   0  0  0

+    4.8887    1.9181    0.2401 C   0  0  0

+   -6.2205    1.9206   -0.5830 C   0  0  0

+    0.0526   -4.8847    0.5696 C   0  0  0

+    6.1765    1.9886   -0.5830 C   0  0  0

+   -7.4144    2.1239    0.3520 C   0  0  0

+    0.0741   -6.0332   -0.4410 C   0  0  0

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+   -1.8637    2.3815    0.0000 H   0  0  0

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+  -11.2257    1.4667    0.0000 H   0  0  0

+   -0.8515   -9.8604    0.0000 H   0  0  0

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+ 28 77  1  0

+ 29 78  1  0

+ 29 79  1  0

+ 29 80  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3208-16-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.2903   -0.0503   -0.2668 C   0  0  0

+    0.4518   -1.1601   -0.1023 C   0  0  0

+    0.4995    1.0198   -0.0804 O   0  0  0

+   -1.7576   -0.0140   -0.6085 C   0  0  0

+    1.7652   -0.7334    0.2008 C   0  0  0

+    1.7471    0.6116    0.2034 C   0  0  0

+   -2.5816   -0.0125    0.6806 C   0  0  0

+    0.1239   -2.1062    0.0000 H   0  0  0

+   -1.2422    0.8445    0.0000 H   0  0  0

+   -2.2500    0.8578    0.0000 H   0  0  0

+    2.5792   -1.3165    0.0000 H   0  0  0

+    2.5538    1.2048    0.0000 H   0  0  0

+   -2.5798    0.9888    0.0000 H   0  0  0

+   -3.5829   -0.0107    0.0000 H   0  0  0

+   -2.5834   -1.0138    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  4 10  1  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+106589-50-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+   -1.1790    0.1783    0.0185 C   0  0  0

+   -2.4767   -0.5113    0.0211 C   0  0  0

+   -1.1459    1.5962   -0.0443 C   0  0  0

+    0.0042   -0.5480    0.0825 C   0  0  0

+   -3.6632    0.2503   -0.0370 C   0  0  0

+   -2.5531   -1.9040    0.0796 C   0  0  0

+    0.0063    2.2571   -0.0531 N   0  0  0

+   -2.4026    2.3424   -0.1007 C   0  0  0

+    1.2135    0.1615    0.0734 C   0  0  0

+   -3.5898    1.7068   -0.0977 C   0  0  0

+   -4.9019   -0.4043   -0.0362 C   0  0  0

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+    2.5393   -1.9871    0.2237 C   0  0  0

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+    4.9207   -0.4324    0.1792 C   0  0  0

+    3.7639   -2.4841   -0.5425 C   0  0  0

+    4.9903   -1.7200   -0.1260 C   0  0  0

+   -0.0063   -1.5985    0.0000 H   0  0  0

+   -1.6750   -2.4807    0.0000 H   0  0  0

+   -2.3793    3.3927    0.0000 H   0  0  0

+   -4.4772    2.2691    0.0000 H   0  0  0

+   -5.7918    0.1539    0.0000 H   0  0  0

+   -3.8417   -3.5682    0.0000 H   0  0  0

+   -5.8820   -2.2532    0.0000 H   0  0  0

+    2.3854    3.3878    0.0000 H   0  0  0

+    1.4931   -1.8916    0.0000 H   0  0  0

+    2.2914   -3.0080    0.0000 H   0  0  0

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+    3.1752   -3.3542    0.0000 H   0  0  0

+    4.4926   -3.2408    0.0000 H   0  0  0

+    5.9222   -2.2049    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  2  0

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+ 15 29  1  0

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+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78281-06-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+   -0.9145    0.0310   -0.0095 C   0  0  0

+   -2.3970   -0.0212    0.0016 C   0  0  0

+   -0.2605    1.2310   -0.2833 C   0  0  0

+   -0.1734   -1.1188    0.2595 C   0  0  0

+   -3.0623   -1.1208   -0.5379 C   0  0  0

+   -3.1295    1.0262    0.5566 C   0  0  0

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+    1.2041   -1.0678    0.2491 C   0  0  0

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+   -4.5088    0.9720    0.5647 C   0  0  0

+    1.8542    0.1288   -0.0294 C   0  0  0

+   -5.1638   -0.1191    0.0232 C   0  0  0

+    3.2516    0.1781   -0.0394 N   0  0  0

+    3.9670   -0.9352    0.2158 C   0  0  0

+    3.9150    1.3978   -0.3177 O   0  0  0

+    5.1791   -0.8924    0.2071 O   0  0  0

+   -0.7986    2.1034    0.0000 H   0  0  0

+   -0.6473   -2.0277    0.0000 H   0  0  0

+   -2.5449   -2.0056    0.0000 H   0  0  0

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+   -6.1883   -0.1519    0.0000 H   0  0  0

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+  1  2  1  0

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+  8 22  1  0

+  9 23  1  0

+ 10 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+113698-22-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+   -0.7185    0.4716    0.0035 C   0  0  0

+   -1.4780   -0.7197    0.0026 C   0  0  0

+    0.6768    0.3537    0.0021 C   0  0  0

+   -1.5805    1.5368    0.0001 N   0  0  0

+   -2.8905   -0.3079    0.0043 C   0  0  0

+   -0.8234   -1.9470    0.0000 C   0  0  0

+    1.2532   -0.9252    0.0001 C   0  0  0

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+   -2.8936    1.0964   -0.0030 C   0  0  0

+   -4.0958   -1.0082    0.0043 C   0  0  0

+    0.4916   -2.0125   -0.0023 N   0  0  0

+   -1.6307   -3.2196   -0.0009 C   0  0  0

+    2.7306   -1.0467   -0.0013 C   0  0  0

+    3.0015    1.3987    0.0004 C   0  0  0

+    1.0455    2.6597    0.0037 O   0  0  0

+   -4.1082    1.7739   -0.0070 C   0  0  0

+   -5.2884   -0.3181    0.0061 C   0  0  0

+    3.5679    0.1747   -0.0006 C   0  0  0

+    3.2520   -2.1432   -0.0026 O   0  0  0

+   -5.2928    1.0685   -0.0095 C   0  0  0

+    4.9167    0.0615   -0.0015 O   0  0  0

+    5.4428    1.3902   -0.0005 C   0  0  0

+   -1.2888    2.5384    0.0000 H   0  0  0

+   -4.0949   -2.0514    0.0000 H   0  0  0

+   -2.5116   -2.6608    0.0000 H   0  0  0

+   -2.1895   -4.1005    0.0000 H   0  0  0

+   -0.7498   -3.7784    0.0000 H   0  0  0

+    3.6078    2.2476    0.0000 H   0  0  0

+   -4.1229    2.8170    0.0000 H   0  0  0

+   -6.1913   -0.8407    0.0000 H   0  0  0

+   -6.2006    1.5826    0.0000 H   0  0  0

+    6.4128    1.0061    0.0000 H   0  0  0

+    5.8269    2.3602    0.0000 H   0  0  0

+    4.4728    1.7743    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+  8 15  2  0

+  9 16  1  0

+ 10 17  2  0

+ 13 18  1  0

+ 13 19  2  0

+ 16 20  2  0

+ 18 21  1  0

+ 21 22  1  0

+  5  9  2  0

+  7 11  1  0

+ 14 18  2  0

+ 17 20  1  0

+  4 23  1  0

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+ 12 25  1  0

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+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 20 31  1  0

+ 22 32  1  0

+ 22 33  1  0

+ 22 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+85-86-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 46                          1 V2000

+    4.4606    0.7654    0.0216 C   0  0  0

+    3.5987   -0.3845    0.2960 C   0  0  0

+    5.8652    0.5883    0.0424 C   0  0  0

+    3.9262    2.0263   -0.2646 C   0  0  0

+    2.2472   -0.2570    0.2853 N   0  0  0

+    4.1984   -1.6181    0.5691 C   0  0  0

+    6.4007   -0.6815    0.3241 C   0  0  0

+    6.6989    1.6884   -0.2203 C   0  0  0

+    4.7642    3.0728   -0.5154 C   0  0  0

+    1.5254   -1.0965   -0.3767 N   0  0  0

+    5.5868   -1.7404    0.5776 C   0  0  0

+    3.4244   -2.7016    0.8275 O   0  0  0

+    6.1459    2.9037   -0.4899 C   0  0  0

+    0.1674   -0.9684   -0.3875 C   0  0  0

+   -0.6159   -1.8794   -1.1059 C   0  0  0

+   -0.4434    0.0708    0.3248 C   0  0  0

+   -1.9751   -1.7514   -1.1162 C   0  0  0

+   -1.8023    0.1987    0.3145 C   0  0  0

+   -2.5854   -0.7094   -0.4084 C   0  0  0

+   -3.9436   -0.5813   -0.4191 N   0  0  0

+   -4.5061    0.3791    0.2331 N   0  0  0

+   -5.8662    0.5073    0.2224 C   0  0  0

+   -6.4792    1.5466    0.9279 C   0  0  0

+   -6.6515   -0.3970   -0.4991 C   0  0  0

+   -7.8528    1.6696    0.9124 C   0  0  0

+   -8.0235   -0.2611   -0.5051 C   0  0  0

+   -8.6238    0.7673    0.2007 C   0  0  0

+    2.9152    2.1658    0.0000 H   0  0  0

+    7.4129   -0.8119    0.0000 H   0  0  0

+    7.7132    1.5756    0.0000 H   0  0  0

+    4.3791    4.0179    0.0000 H   0  0  0

+    5.9972   -2.6748    0.0000 H   0  0  0

+    2.8312   -3.5320    0.0000 H   0  0  0

+    6.7494    3.7267    0.0000 H   0  0  0

+   -0.2342   -2.8259    0.0000 H   0  0  0

+    0.1044    0.9319    0.0000 H   0  0  0

+   -2.5236   -2.6120    0.0000 H   0  0  0

+   -2.1834    1.1455    0.0000 H   0  0  0

+   -5.9340    2.4093    0.0000 H   0  0  0

+   -6.2744   -1.3453    0.0000 H   0  0  0

+   -8.2382    2.6146    0.0000 H   0  0  0

+   -8.5747   -1.1200    0.0000 H   0  0  0

+   -9.6403    0.8584    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

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+  5 10  2  0

+  6 11  2  0

+  6 12  1  0

+  8 13  2  0

+ 10 14  1  0

+ 14 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 16 18  2  0

+ 17 19  2  0

+ 19 20  1  0

+ 20 21  2  0

+ 21 22  1  0

+ 22 23  2  0

+ 22 24  1  0

+ 23 25  1  0

+ 24 26  2  0

+ 25 27  2  0

+  7 11  1  0

+  9 13  1  0

+ 18 19  1  0

+ 26 27  1  0

+  4 28  1  0

+  7 29  1  0

+  8 30  1  0

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+ 15 35  1  0

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+ 18 38  1  0

+ 23 39  1  0

+ 24 40  1  0

+ 25 41  1  0

+ 26 42  1  0

+ 27 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+84498-34-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 34                          1 V2000

+    0.4761    0.7604    0.0021 C   0  0  0

+   -0.3777   -0.3577    0.0011 C   0  0  0

+    1.9232    0.5361    0.0015 C   0  0  0

+   -0.0598    2.0603   -0.0022 C   0  0  0

+   -1.8236   -0.1332    0.0012 C   0  0  0

+    0.1602   -1.6614   -0.0004 C   0  0  0

+    2.4090   -0.7925    0.0002 C   0  0  0

+    2.8260    1.6031    0.0018 C   0  0  0

+   -1.3956    2.2736   -0.0076 C   0  0  0

+   -2.3068    1.1961    0.0025 C   0  0  0

+   -2.7283   -1.1990   -0.0003 C   0  0  0

+    1.5018   -1.8721   -0.0018 C   0  0  0

+   -0.6807   -2.7281   -0.0011 O   0  0  0

+    3.7954   -1.0137   -0.0006 C   0  0  0

+    4.1677    1.3535    0.0007 C   0  0  0

+   -3.6924    1.4199    0.0024 C   0  0  0

+   -4.0694   -0.9468   -0.0007 C   0  0  0

+    4.6494    0.0485    0.0001 C   0  0  0

+   -4.5484    0.3593    0.0013 C   0  0  0

+    0.5918    2.8844    0.0000 H   0  0  0

+    2.4733    2.5927    0.0000 H   0  0  0

+   -1.7610    3.2586    0.0000 H   0  0  0

+   -2.3774   -2.1893    0.0000 H   0  0  0

+    1.8700   -2.8560    0.0000 H   0  0  0

+   -1.3311   -3.5531    0.0000 H   0  0  0

+    4.1731   -1.9941    0.0000 H   0  0  0

+    4.8450    2.1567    0.0000 H   0  0  0

+   -4.0682    2.4010    0.0000 H   0  0  0

+   -4.7483   -1.7486    0.0000 H   0  0  0

+    5.6863   -0.1207    0.0000 H   0  0  0

+   -5.5849    0.5306    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

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+ 11 23  1  0

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+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+98-33-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -1.9412    0.0658   -0.0749 S   0  0  0

+   -2.4518   -1.0729   -0.7546 O   0  0  0

+   -2.1608    1.4174   -0.4546 O   0  0  0

+   -2.4430   -0.0481    1.3574 O   0  0  0

+   -0.1920   -0.1430   -0.0384 C   0  0  0

+    0.6351    0.9650   -0.0361 C   0  0  0

+    0.3506   -1.4149   -0.0064 C   0  0  0

+    2.0067    0.8049   -0.0075 C   0  0  0

+    1.7209   -1.5821    0.0223 C   0  0  0

+    2.9073    2.0132   -0.0056 C   0  0  0

+    2.5549   -0.4710    0.0190 C   0  0  0

+    3.9415   -0.6365    0.0475 N   0  0  0

+   -3.4543   -0.2777    0.0000 H   0  0  0

+    0.2249    1.9175    0.0000 H   0  0  0

+   -0.2725   -2.2439    0.0000 H   0  0  0

+    2.1274   -2.5362    0.0000 H   0  0  0

+    3.7388    1.3935    0.0000 H   0  0  0

+    3.5270    2.8447    0.0000 H   0  0  0

+    2.0758    2.6329    0.0000 H   0  0  0

+    4.3499   -1.5897    0.0000 H   0  0  0

+    4.5628    0.1938    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  2  0

+  4  1  1  0

+  5  1  1  0

+  6  5  2  0

+  7  5  1  0

+  8  6  1  0

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+  4 13  1  0

+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+134-62-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+    0.4481    0.2131    0.2783 C   0  0  0

+   -0.9167   -0.1423    0.7220 C   0  0  0

+    1.5073   -0.6696    0.4941 C   0  0  0

+    0.6818    1.4305   -0.3636 C   0  0  0

+   -1.9159   -0.2325   -0.1780 N   0  0  0

+   -1.1376   -0.3531    1.8985 O   0  0  0

+    2.7786   -0.3318    0.0775 C   0  0  0

+    1.9575    1.7560   -0.7750 C   0  0  0

+   -1.7203   -0.9911   -1.4160 C   0  0  0

+   -3.1975    0.4280    0.0817 C   0  0  0

+    3.0044    0.8788   -0.5528 C   0  0  0

+    3.9237   -1.2835    0.3101 C   0  0  0

+   -1.6825   -2.4869   -1.0969 C   0  0  0

+   -3.0339    1.9405   -0.0809 C   0  0  0

+    1.2902   -1.6518    0.0000 H   0  0  0

+   -0.0505    2.1201    0.0000 H   0  0  0

+    2.1807    2.7368    0.0000 H   0  0  0

+   -0.8029   -1.4037    0.0000 H   0  0  0

+   -0.9511   -0.3429    0.0000 H   0  0  0

+   -4.1768    0.6578    0.0000 H   0  0  0

+   -3.5454   -0.5158    0.0000 H   0  0  0

+    3.9512    1.2185    0.0000 H   0  0  0

+    3.2808   -2.0571    0.0000 H   0  0  0

+    4.6973   -1.9264    0.0000 H   0  0  0

+    4.5666   -0.5099    0.0000 H   0  0  0

+   -2.6881   -2.5123    0.0000 H   0  0  0

+   -1.6571   -3.4925    0.0000 H   0  0  0

+   -0.6769   -2.4615    0.0000 H   0  0  0

+   -2.0338    1.8323    0.0000 H   0  0  0

+   -2.9257    2.9406    0.0000 H   0  0  0

+   -4.0340    2.0487    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  1  0

+  7 11  2  0

+  7 12  1  0

+  9 13  1  0

+ 10 14  1  0

+  8 11  1  0

+  3 15  1  0

+  4 16  1  0

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+  9 18  1  0

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+ 12 23  1  0

+ 12 24  1  0

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+ 13 26  1  0

+ 13 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108043-88-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.7413   -0.3966   -0.0012 C   0  0  0

+   -0.6734   -0.3670   -0.0003 C   0  0  0

+    1.4498    0.8118   -0.0009 C   0  0  0

+    1.6476   -1.3939    0.0029 N   0  0  0

+   -1.3407    0.8698    0.0010 C   0  0  0

+   -1.4254   -1.5644   -0.0016 C   0  0  0

+    0.7689    2.0239    0.0008 C   0  0  0

+    2.7939    0.4694   -0.0020 N   0  0  0

+    2.8598   -0.8927   -0.0005 C   0  0  0

+   -0.6077    2.0546    0.0028 C   0  0  0

+   -2.7211    0.9002    0.0010 N   0  0  0

+   -2.7818   -1.4962   -0.0016 C   0  0  0

+    3.9286    1.3961   -0.0029 C   0  0  0

+    4.0237   -1.6309    0.0026 N   0  0  0

+   -3.4288   -0.2447   -0.0003 C   0  0  0

+   -4.6473   -0.1982   -0.0003 O   0  0  0

+   -0.9462   -2.4851    0.0000 H   0  0  0

+    1.3031    2.9138    0.0000 H   0  0  0

+   -1.1028    2.9668    0.0000 H   0  0  0

+   -3.2165    1.8123    0.0000 H   0  0  0

+   -3.3436   -2.3689    0.0000 H   0  0  0

+    4.5851    0.5922    0.0000 H   0  0  0

+    4.7325    2.0526    0.0000 H   0  0  0

+    3.2721    2.2000    0.0000 H   0  0  0

+    3.9805   -2.6679    0.0000 H   0  0  0

+    4.9434   -1.1498    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  8 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 15 16  2  0

+  7 10  2  0

+  8  9  1  0

+ 12 15  1  0

+  6 17  1  0

+  7 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+534-07-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.0000    0.2511   -0.0002 C   0  0  0

+   -1.3051    1.0046    0.0012 C   0  0  0

+    1.3051    1.0046    0.0012 C   0  0  0

+    0.0000   -0.9565    0.0026 O   0  0  0

+   -2.6755   -0.1670   -0.0009 Cl  0  0  0

+    2.6755   -0.1670   -0.0010 Cl  0  0  0

+   -0.6330    1.9133    0.0000 H   0  0  0

+   -2.1320    1.7752    0.0000 H   0  0  0

+    2.1320    1.7752    0.0000 H   0  0  0

+    0.6330    1.9133    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+10159-53-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 21                          1 V2000

+   -0.0363   -0.0045    0.3440 N   0  0  0

+    0.0807   -1.6507    0.0141 P   0  0  0

+    1.1030    0.6413   -0.3214 C   0  0  0

+   -1.2483    0.4765   -0.3323 C   0  0  0

+   -1.1087   -2.4800    0.8687 N   0  0  0

+   -0.1217   -1.8975   -1.5639 O   0  0  0

+    1.4154   -2.1422    0.4231 O   0  0  0

+    2.2112    0.9000    0.7013 C   0  0  0

+   -2.2585    0.9565    0.7117 C   0  0  0

+    3.6096    1.6927   -0.1155 Cl  0  0  0

+   -3.7462    1.5469   -0.1185 Cl  0  0  0

+    1.3053    1.6456    0.0000 H   0  0  0

+    0.2734    1.2423    0.0000 H   0  0  0

+   -2.0788   -0.1234    0.0000 H   0  0  0

+   -1.1217   -0.5401    0.0000 H   0  0  0

+   -2.0363   -2.0452    0.0000 H   0  0  0

+   -1.0214   -3.5007    0.0000 H   0  0  0

+   -0.7713   -2.6897    0.0000 H   0  0  0

+    2.0089   -0.1043    0.0000 H   0  0  0

+    3.0408    0.2990    0.0000 H   0  0  0

+   -1.4280    1.5564    0.0000 H   0  0  0

+   -2.3851    1.9731    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  2  7  2  0

+  3  8  1  0

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+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+  9 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+53716-49-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -0.1760   -0.0799   -0.2148 C   0  0  0

+   -1.6322    0.0973   -0.0664 C   0  0  0

+    0.3989    1.1880   -0.0424 C   0  0  0

+    0.6346   -1.1845   -0.4659 C   0  0  0

+   -1.8435    1.4607    0.1861 C   0  0  0

+   -2.7154   -0.7763   -0.1297 C   0  0  0

+   -0.6151    2.0980    0.1967 N   0  0  0

+    1.7809    1.3274   -0.1300 C   0  0  0

+    2.0009   -1.0262   -0.5507 C   0  0  0

+   -3.1417    1.9270    0.3711 C   0  0  0

+   -3.9947   -0.2960    0.0567 C   0  0  0

+    2.5706    0.2269   -0.3839 C   0  0  0

+   -4.2049    1.0527    0.3057 C   0  0  0

+   -5.3466   -1.3822   -0.0221 Cl  0  0  0

+    4.0662    0.3863   -0.4778 C   0  0  0

+    4.7291   -0.4652    0.5742 C   0  0  0

+    4.5400   -0.0551   -1.8641 C   0  0  0

+    6.0672   -0.4818    0.6789 O   0  0  0

+    4.0561   -1.1328    1.3233 O   0  0  0

+    0.2220   -2.1308    0.0000 H   0  0  0

+   -2.5512   -1.7955    0.0000 H   0  0  0

+   -0.4849    3.1221    0.0000 H   0  0  0

+    2.2056    2.2684    0.0000 H   0  0  0

+    2.6089   -1.8606    0.0000 H   0  0  0

+   -3.3181    2.9442    0.0000 H   0  0  0

+   -5.1696    1.4202    0.0000 H   0  0  0

+    4.3928    1.3657    0.0000 H   0  0  0

+    3.8363   -0.8105    0.0000 H   0  0  0

+    5.2954   -0.7588    0.0000 H   0  0  0

+    5.2437    0.7003    0.0000 H   0  0  0

+    7.0995   -0.4946    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+ 10 13  2  0

+ 11 14  1  0

+ 12 15  1  0

+ 15 16  1  0

+ 15 17  1  0

+ 16 18  1  0

+ 16 19  2  0

+  5  7  1  0

+  9 12  1  0

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+  8 23  1  0

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+ 13 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+602-06-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 63                          1 V2000

+    0.7054    0.2271   -1.8992 O   0  0  0

+    1.5824    0.0810   -1.0698 C   0  0  0

+    1.6767    0.9923    0.0867 C   0  0  0

+    2.5647   -1.0162   -1.2038 C   0  0  0

+    0.6141    1.8481    0.4085 C   0  0  0

+    2.8438    1.0019    0.8749 C   0  0  0

+    3.7318   -1.0046   -0.4159 C   0  0  0

+    2.3462   -2.0573   -2.0988 C   0  0  0

+    0.7256    2.7080    1.5189 C   0  0  0

+   -0.6126    1.8480   -0.4096 C   0  0  0

+    3.9605    0.1026    0.5360 C   0  0  0

+    2.9347    1.8644    1.9738 C   0  0  0

+    4.6608   -2.0403   -0.5417 C   0  0  0

+    3.2761   -3.0781   -2.2129 C   0  0  0

+   -0.2990    3.5376    1.8360 O   0  0  0

+    1.8750    2.7097    2.2859 C   0  0  0

+   -1.6743    0.9906   -0.0889 C   0  0  0

+   -0.7275    2.7136   -1.5151 C   0  0  0

+    5.0566    0.2672    1.0375 O   0  0  0

+    4.0561    1.8756    2.7346 O   0  0  0

+    5.7889   -2.0393    0.2108 O   0  0  0

+    4.4223   -3.0730   -1.4440 C   0  0  0

+    3.0337   -4.2041   -3.1847 C   0  0  0

+   -2.8417    1.0004   -0.8767 C   0  0  0

+   -1.5786    0.0776    1.0661 C   0  0  0

+    0.2942    3.5484   -1.8281 O   0  0  0

+   -1.8773    2.7157   -2.2816 C   0  0  0

+   -3.9572    0.0990   -0.5393 C   0  0  0

+   -2.9338    1.8650   -1.9738 C   0  0  0

+   -0.7017    0.2235    1.8955 O   0  0  0

+   -2.5635   -1.0171    1.2022 C   0  0  0

+   -5.0536    0.2632   -1.0404 O   0  0  0

+   -3.7303   -1.0047    0.4133 C   0  0  0

+   -4.0559    1.8771   -2.7337 O   0  0  0

+   -2.3479   -2.0562    2.0996 C   0  0  0

+   -4.6611   -2.0381    0.5405 C   0  0  0

+   -3.2803   -3.0751    2.2154 C   0  0  0

+   -5.7881   -2.0372   -0.2138 O   0  0  0

+   -4.4254   -3.0696    1.4456 C   0  0  0

+   -3.0411   -4.1992    3.1902 C   0  0  0

+    1.5146   -2.2839    0.0000 H   0  0  0

+   -0.9689    4.0800    0.0000 H   0  0  0

+    2.1591    3.5235    0.0000 H   0  0  0

+    4.9180    1.8842    0.0000 H   0  0  0

+    6.6509   -2.0385    0.0000 H   0  0  0

+    4.9604   -3.7464    0.0000 H   0  0  0

+    2.1911   -4.0227    0.0000 H   0  0  0

+    2.8523   -5.0467    0.0000 H   0  0  0

+    3.8763   -4.3855    0.0000 H   0  0  0

+    0.9617    4.0938    0.0000 H   0  0  0

+   -2.1632    3.5289    0.0000 H   0  0  0

+   -4.9178    1.8864    0.0000 H   0  0  0

+   -1.5168   -2.2847    0.0000 H   0  0  0

+   -6.6501   -2.0365    0.0000 H   0  0  0

+   -4.9644   -3.7423    0.0000 H   0  0  0

+   -3.8842   -4.3786    0.0000 H   0  0  0

+   -2.8617   -5.0423    0.0000 H   0  0  0

+   -2.1980   -4.0198    0.0000 H   0  0  0

+  2  1  2  0

+  3  2  1  0

+  4  2  1  0

+  5  3  2  0

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+ 17 10  2  0

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+ 26 18  1  0

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+ 28 24  1  0

+ 29 24  2  0

+ 30 25  2  0

+ 31 25  1  0

+ 32 28  2  0

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+ 34 29  1  0

+ 35 31  2  0

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+ 40 37  1  0

+  7 11  1  0

+ 12 16  1  0

+ 14 22  1  0

+ 27 29  1  0

+ 31 33  1  0

+ 37 39  2  0

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+ 35 53  1  0

+ 38 54  1  0

+ 39 55  1  0

+ 40 56  1  0

+ 40 57  1  0

+ 40 58  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+585-86-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 47                          1 V2000

+   -0.7355   -0.7367    0.9346 C   0  0  1

+   -0.0915   -0.3532   -0.2821 O   0  0  0

+   -1.5715    0.3271    1.3858 O   0  0  0

+   -1.5780   -1.9911    0.6923 C   0  0  1

+    1.0356    0.4466    0.0815 C   0  0  1

+   -2.4258    0.6933    0.3039 C   0  0  1

+   -2.6160   -1.6931   -0.3956 C   0  0  2

+   -0.7305   -3.0584    0.2624 O   0  0  0

+    2.2786   -0.0603   -0.6524 C   0  0  1

+    0.7733    1.9034   -0.3057 C   0  0  1

+   -3.4066   -0.4441    0.0100 C   0  0  2

+   -3.2057    1.9562    0.6748 C   0  0  0

+   -3.5083   -2.8024   -0.5192 O   0  0  0

+    3.2618   -0.6530    0.3590 C   0  0  2

+    1.8990   -1.0665   -1.5935 O   0  0  0

+    1.8853    2.7894    0.2595 C   0  0  0

+    0.7483    2.0206   -1.7296 O   0  0  0

+   -4.2735   -0.0610   -1.0595 O   0  0  0

+   -2.3021    3.0572    0.7907 O   0  0  0

+    4.6387   -0.7970   -0.2924 C   0  0  0

+    2.7968   -1.9374    0.7789 O   0  0  0

+    1.5470    4.1634    0.0605 O   0  0  0

+    5.5570   -1.3506    0.6523 O   0  0  0

+   -0.0310   -1.4805    0.0000 H   0  0  0

+   -2.1477   -2.8426    0.0000 H   0  0  0

+    1.1531   -0.5711    0.0000 H   0  0  0

+   -1.7570    1.4694    0.0000 H   0  0  0

+   -2.0017   -0.8732    0.0000 H   0  0  0

+   -0.0934   -3.8607    0.0000 H   0  0  0

+    2.7379    0.8555    0.0000 H   0  0  0

+   -0.2319    1.7057    0.0000 H   0  0  0

+   -4.0754   -1.2202    0.0000 H   0  0  0

+   -3.9214    2.6892    0.0000 H   0  0  0

+   -4.0129    1.3254    0.0000 H   0  0  0

+   -4.1504   -3.6007    0.0000 H   0  0  0

+    3.5873    0.3184    0.0000 H   0  0  0

+    1.5374   -2.0250    0.0000 H   0  0  0

+    2.4023    1.9049    0.0000 H   0  0  0

+    2.8347    3.1743    0.0000 H   0  0  0

+    0.5346    3.0225    0.0000 H   0  0  0

+   -5.2106    0.3531    0.0000 H   0  0  0

+   -1.6522    3.8491    0.0000 H   0  0  0

+    5.4538   -0.1764    0.0000 H   0  0  0

+    4.3622    0.1895    0.0000 H   0  0  0

+    2.4480   -2.9007    0.0000 H   0  0  0

+    1.3021    5.1582    0.0000 H   0  0  0

+    6.4344   -1.8795    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  5  2  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  1  0

+  5  9  1  0

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+  6 12  1  0

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+  9 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 14 20  1  0

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+ 16 22  1  0

+ 20 23  1  0

+  7 11  1  0

+  1 24  1  0

+  4 25  1  0

+  5 26  1  0

+  6 27  1  0

+  7 28  1  0

+  8 29  1  0

+  9 30  1  0

+ 10 31  1  0

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+ 12 33  1  0

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+ 17 40  1  0

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+ 19 42  1  0

+ 20 43  1  0

+ 20 44  1  0

+ 21 45  1  0

+ 22 46  1  0

+ 23 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13436-58-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.2958    0.0248    0.0027 C   0  0  0

+   -1.2379   -1.1053    0.0020 C   0  0  0

+    1.0886   -0.2508    0.0002 C   0  0  0

+   -1.0232    1.1270    0.0004 N   0  0  0

+   -2.5067   -0.5563    0.0043 C   0  0  0

+   -0.7226   -2.4191   -0.0001 C   0  0  0

+    1.5153   -1.5382   -0.0026 C   0  0  0

+    2.0685    0.8585    0.0003 N   0  3  0

+   -2.3784    0.7774   -0.0017 N   0  0  0

+    0.6204   -2.6107   -0.0016 C   0  0  0

+    3.2623    0.6165   -0.0018 O   0  0  0

+    1.6812    2.0133    0.0024 O   0  5  0

+   -3.4922    1.7292   -0.0046 C   0  0  0

+   -3.4042   -1.0861    0.0000 H   0  0  0

+   -1.3693   -3.2364    0.0000 H   0  0  0

+    2.5392   -1.7326    0.0000 H   0  0  0

+    0.9942   -3.5836    0.0000 H   0  0  0

+   -2.8151    2.5215    0.0000 H   0  0  0

+   -4.2845    2.4063    0.0000 H   0  0  0

+   -4.1693    0.9369    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  6 10  2  0

+  8 11  2  0

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+  9 13  1  0

+  5  9  1  0

+  7 10  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+ 10 17  1  0

+ 13 18  1  0

+ 13 19  1  0

+ 13 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+394-70-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.5576    0.9114   -0.0026 C   0  0  0

+   -0.0280   -0.4023   -0.0016 C   0  0  0

+    0.2691    1.9622   -0.0014 N   0  0  0

+   -1.9526    1.0858    0.0011 C   0  0  0

+    1.3714   -0.5745    0.0002 C   0  0  0

+   -0.9000   -1.5022   -0.0019 C   0  0  0

+    1.5717    1.8066    0.0007 C   0  0  0

+   -2.7692   -0.0029    0.0055 C   0  0  0

+    2.1591    0.5457    0.0008 C   0  0  0

+    1.9196   -1.8093    0.0016 F   0  0  0

+   -2.2457   -1.2941   -0.0031 C   0  0  0

+   -2.3571    2.0387    0.0000 H   0  0  0

+   -0.5223   -2.4660    0.0000 H   0  0  0

+    2.1789    2.6449    0.0000 H   0  0  0

+   -3.7957    0.1305    0.0000 H   0  0  0

+    3.1902    0.4543    0.0000 H   0  0  0

+   -2.8881   -2.1058    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  1  0

+  6 11  2  0

+  7  9  2  0

+  8 11  1  0

+  4 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+87-82-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -3.2746    0.0447   -0.0035 Br  0  0  0

+   -1.3837    0.0189   -0.0042 C   0  0  0

+   -0.6757    1.2077   -0.0016 C   0  0  0

+   -0.7081   -1.1890   -0.0014 C   0  0  0

+   -1.5988    2.8581    0.0024 Br  0  0  0

+    0.7083    1.1889   -0.0016 C   0  0  0

+   -1.6758   -2.8136    0.0018 Br  0  0  0

+    0.6755   -1.2078   -0.0014 C   0  0  0

+    1.6760    2.8135    0.0025 Br  0  0  0

+    1.3837   -0.0187   -0.0041 C   0  0  0

+    1.5986   -2.8582    0.0031 Br  0  0  0

+    3.2746   -0.0444   -0.0041 Br  0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  3  1  0

+  7  4  1  0

+  8  4  2  0

+  9  6  1  0

+ 10  6  2  0

+ 11  8  1  0

+ 12 10  1  0

+  8 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5737-13-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 27                          1 V2000

+    0.0000   -3.1892    0.0018 O   0  0  0

+    0.0000   -1.9741    0.0030 C   0  0  0

+    1.2003   -1.0999    0.0006 C   0  0  0

+   -1.2003   -1.0999    0.0007 C   0  0  0

+    0.7143    0.2069    0.0018 C   0  0  0

+    2.5806   -1.1963   -0.0022 C   0  0  0

+   -0.7143    0.2069    0.0019 C   0  0  0

+   -2.5806   -1.1963   -0.0021 C   0  0  0

+    1.4347    1.3962    0.0006 C   0  0  0

+    3.3483   -0.0282   -0.0040 C   0  0  0

+   -1.4347    1.3962    0.0005 C   0  0  0

+   -3.3483   -0.0282   -0.0039 C   0  0  0

+    0.6841    2.5910    0.0027 C   0  0  0

+    2.8313    1.2417   -0.0021 C   0  0  0

+   -0.6841    2.5910    0.0024 C   0  0  0

+   -2.8313    1.2417   -0.0023 C   0  0  0

+    3.0447   -2.1334    0.0000 H   0  0  0

+   -3.0447   -2.1334    0.0000 H   0  0  0

+    4.3890   -0.1299    0.0000 H   0  0  0

+   -4.3890   -0.1299    0.0000 H   0  0  0

+    1.1900    3.5062    0.0000 H   0  0  0

+    3.4618    2.0759    0.0000 H   0  0  0

+   -1.1900    3.5062    0.0000 H   0  0  0

+   -3.4618    2.0759    0.0000 H   0  0  0

+  2  1  2  0

+  3  2  1  0

+  4  2  1  0

+  5  3  2  0

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+  7  4  2  0

+  8  4  1  0

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+ 10  6  2  0

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+ 15 11  1  0

+ 16 11  2  0

+  5  7  1  0

+ 10 14  1  0

+ 13 15  2  0

+ 12 16  1  0

+  6 17  1  0

+  8 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 15 23  1  0

+ 16 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+125974-01-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+    0.0773    1.1044    0.0040 C   0  0  0

+    0.4587   -0.1711    0.0018 C   0  0  0

+    1.3360    1.9401    0.0019 C   0  0  0

+   -1.3398    1.6169    0.0022 C   0  0  0

+    1.9233   -0.2438   -0.0016 C   0  0  0

+   -0.6124   -1.5373    0.0029 Cl  0  0  0

+    2.4445    0.9973   -0.0016 O   0  0  0

+   -2.4831    0.2228   -0.0034 Cl  0  0  0

+    2.5708   -1.2723   -0.0035 O   0  0  0

+    2.1235    2.7078    0.0000 H   0  0  0

+    0.6450    2.7957    0.0000 H   0  0  0

+   -0.8512    2.6022    0.0000 H   0  0  0

+   -2.2636    2.2137    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  7  1  0

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+  5  9  2  0

+  5  7  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+85-01-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+    0.7328   -0.3823   -0.0015 C   0  0  0

+   -0.7328   -0.3823   -0.0010 C   0  0  0

+    1.4115    0.8574   -0.0006 C   0  0  0

+    1.4641   -1.5716    0.0030 C   0  0  0

+   -1.4115    0.8574    0.0003 C   0  0  0

+   -1.4642   -1.5716   -0.0014 C   0  0  0

+    0.6742    2.0640    0.0012 C   0  0  0

+    2.8136    0.8689   -0.0010 C   0  0  0

+    2.8292   -1.5267    0.0023 C   0  0  0

+   -0.6742    2.0640    0.0007 C   0  0  0

+   -2.8136    0.8689    0.0008 C   0  0  0

+   -2.8292   -1.5267   -0.0005 C   0  0  0

+    3.5003   -0.3096   -0.0023 C   0  0  0

+   -3.5003   -0.3096   -0.0001 C   0  0  0

+    0.9682   -2.4939    0.0000 H   0  0  0

+   -0.9684   -2.4939    0.0000 H   0  0  0

+    1.1864    2.9773    0.0000 H   0  0  0

+    3.3316    1.7789    0.0000 H   0  0  0

+    3.3764   -2.4195    0.0000 H   0  0  0

+   -1.1864    2.9773    0.0000 H   0  0  0

+   -3.3316    1.7789    0.0000 H   0  0  0

+   -3.3764   -2.4195    0.0000 H   0  0  0

+    4.5474   -0.2972    0.0000 H   0  0  0

+   -4.5474   -0.2972    0.0000 H   0  0  0

+  1  2  2  0

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+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-04-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+   -0.0462   -0.5915    0.0000 C   0  0  0

+   -1.2972    0.2893    0.0000 C   0  0  0

+    1.1516    0.2591    0.0000 N   0  0  0

+   -0.7935   -1.4320    0.0000 H   0  0  0

+    0.7044   -1.4290    0.0000 H   0  0  0

+   -0.6497    1.2089    0.0000 H   0  0  0

+   -2.2168    0.9368    0.0000 H   0  0  0

+   -1.9447   -0.6303    0.0000 H   0  0  0

+    2.1740   -0.2094    0.0000 H   0  0  0

+    1.0462    1.3788    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+35203-91-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+    1.9567   -0.2426   -0.0603 S   0  0  0

+    2.0256   -1.1741    1.3071 N   0  0  0

+    2.9619    0.7494    0.0973 O   0  0  0

+    1.8651   -1.1556   -1.1452 O   0  0  0

+    0.4219    0.6224   -0.0315 C   0  0  0

+   -0.7893   -0.0904   -0.0091 C   0  0  0

+    0.4048    1.9834   -0.0254 C   0  0  0

+   -2.0109    0.6275    0.0137 C   0  0  0

+   -0.8033   -1.4272   -0.0085 N   0  0  0

+   -0.7974    2.6871   -0.0029 C   0  0  0

+   -1.9907    2.0313    0.0130 C   0  0  0

+   -3.2229   -0.0883    0.0362 C   0  0  0

+   -1.9299   -2.0968    0.0129 C   0  0  0

+   -3.1654   -1.4528    0.0350 C   0  0  0

+    1.1618   -1.7618    0.0000 H   0  0  0

+    2.9665   -1.6283    0.0000 H   0  0  0

+    1.3079    2.5088    0.0000 H   0  0  0

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+   -4.0471   -2.0132    0.0000 H   0  0  0

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+ 10 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50892-23-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -0.9573   -1.2972   -0.1102 C   0  0  0

+   -2.3355   -1.1580   -0.1712 N   0  0  0

+   -0.1710   -0.2254   -0.1042 N   0  0  0

+   -0.3759   -2.5648   -0.0483 C   0  0  0

+   -2.9141    0.1118   -0.0876 C   0  0  0

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+    2.1522    1.0923   -0.0404 S   0  0  0

+    1.7774   -4.2077    0.0906 Cl  0  0  0

+   -4.8621    1.4990    0.0904 C   0  0  0

+   -5.1693   -0.9833    0.0213 C   0  0  0

+   -2.6854    2.4978   -0.0116 C   0  0  0

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+   -6.3587    1.6426    0.1936 C   0  0  0

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+ 20 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+611-23-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.4538    0.0175    0.0020 C   0  0  0

+    0.5076   -1.0135    0.0004 C   0  0  0

+   -0.0289    1.3616    0.0019 C   0  0  0

+   -1.7582   -0.2771   -0.0019 N   0  0  0

+    1.8463   -0.6945   -0.0012 C   0  0  0

+    0.0720   -2.4562    0.0011 C   0  0  0

+    1.3054    1.6524    0.0002 C   0  0  0

+   -2.5846    0.6176   -0.0006 O   0  0  0

+    2.2457    0.6333   -0.0013 C   0  0  0

+   -0.7298    2.1298    0.0000 H   0  0  0

+    2.5599   -1.4509    0.0000 H   0  0  0

+   -0.9235   -2.1556    0.0000 H   0  0  0

+   -0.2286   -3.4517    0.0000 H   0  0  0

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+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+26741-53-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 91 94                          1 V2000

+    0.0015   -1.1269    0.1234 C   0  0  0

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+ 41 91  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+78448-09-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+    0.3825   -0.7345    0.0018 C   0  0  0

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+   -0.4333   -2.8309   -0.0067 N   0  0  0

+    2.0820   -2.4601   -0.0037 C   0  0  0

+   -3.4320    0.0880    0.0008 C   0  0  0

+   -1.6570    1.7521   -0.0004 C   0  0  0

+   -2.9115   -2.2610    0.0031 C   0  0  0

+    3.0750   -1.5377    0.0030 C   0  0  0

+    3.8170    0.8010    0.0009 C   0  0  0

+    2.1651    2.5507   -0.0026 C   0  0  0

+   -3.8283   -1.2633    0.0026 C   0  0  0

+   -4.3782    1.1253   -0.0002 C   0  0  0

+   -2.6023    2.7348   -0.0009 C   0  0  0

+    3.4940    2.1402   -0.0008 C   0  0  0

+    5.1178    0.4106    0.0022 O   0  0  0

+   -3.9586    2.4214   -0.0014 C   0  0  0

+    0.1527    1.9661    0.0000 H   0  0  0

+   -0.4750   -3.8790    0.0000 H   0  0  0

+    2.3314   -3.4790    0.0000 H   0  0  0

+   -0.6380    2.0010    0.0000 H   0  0  0

+   -3.2409   -3.2569    0.0000 H   0  0  0

+    4.0745   -1.8559    0.0000 H   0  0  0

+    1.9406    3.5753    0.0000 H   0  0  0

+   -4.8499   -1.5014    0.0000 H   0  0  0

+   -5.4034    0.9034    0.0000 H   0  0  0

+   -2.3035    3.7403    0.0000 H   0  0  0

+    4.2587    2.8582    0.0000 H   0  0  0

+    6.1225    0.1091    0.0000 H   0  0  0

+   -4.6677    3.1943    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  2  0

+ 11 17  1  0

+ 11 18  1  0

+ 12 19  2  0

+ 15 20  2  0

+ 15 21  1  0

+ 18 22  2  0

+  6  9  1  0

+ 10 14  2  0

+ 13 17  2  0

+ 16 20  1  0

+ 19 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+431-03-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+    0.7430   -0.0183   -0.0148 C   0  0  0

+   -0.7430    0.0173   -0.0135 C   0  0  0

+    1.5228    1.0944   -0.6667 C   0  0  0

+    1.3256   -0.9365    0.5110 O   0  0  0

+   -1.5239   -1.0938   -0.6667 C   0  0  0

+   -1.3246    0.9368    0.5111 O   0  0  0

+    2.3569    0.5098    0.0000 H   0  0  0

+    2.1074    1.9285    0.0000 H   0  0  0

+    0.6887    1.6790    0.0000 H   0  0  0

+   -2.3572   -0.5081    0.0000 H   0  0  0

+   -2.1096   -1.9271    0.0000 H   0  0  0

+   -0.6906   -1.6795    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  5 10  1  0

+  5 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+43192-07-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    1.0204   -0.2466   -0.0024 C   0  0  0

+   -0.0150   -1.1729   -0.0016 C   0  0  0

+    0.7325    1.1121   -0.0016 C   0  0  0

+    2.3480   -0.6808    0.0018 N   0  0  0

+   -1.3263   -0.7403   -0.0001 C   0  0  0

+   -0.5815    1.5380   -0.0001 C   0  0  0

+    3.4021    0.2647    0.0010 O   0  0  0

+   -1.6095    0.6135    0.0002 C   0  0  0

+   -2.4501   -1.7443    0.0007 C   0  0  0

+   -3.0419    1.0819    0.0014 C   0  0  0

+    0.1977   -2.1928    0.0000 H   0  0  0

+    1.5067    1.8092    0.0000 H   0  0  0

+    2.5627   -1.7003    0.0000 H   0  0  0

+   -0.7982    2.5570    0.0000 H   0  0  0

+    4.1776    0.9603    0.0000 H   0  0  0

+   -3.1442   -0.9674    0.0000 H   0  0  0

+   -3.2270   -2.4384    0.0000 H   0  0  0

+   -1.7560   -2.5212    0.0000 H   0  0  0

+   -2.7181    2.0721    0.0000 H   0  0  0

+   -4.0321    1.4057    0.0000 H   0  0  0

+   -3.3657    0.0917    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

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+  6  8  2  0

+  2 11  1  0

+  3 12  1  0

+  4 13  1  0

+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+  9 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+95-93-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -1.1972    0.6911    0.0015 C   0  0  0

+   -1.1972   -0.6911    0.0008 C   0  0  0

+    0.0002    1.3824    0.0014 C   0  0  0

+   -2.5023    1.4446   -0.0039 C   0  0  0

+    0.0001   -1.3823   -0.0001 C   0  0  0

+   -2.5023   -1.4446    0.0015 C   0  0  0

+    1.1971    0.6913    0.0005 C   0  0  0

+    1.1971   -0.6913   -0.0007 C   0  0  0

+    2.5022    1.4448    0.0009 C   0  0  0

+    2.5022   -1.4448   -0.0021 C   0  0  0

+    0.0002    2.4194    0.0000 H   0  0  0

+   -1.9838    2.3426    0.0000 H   0  0  0

+   -3.4003    1.9631    0.0000 H   0  0  0

+   -3.0208    0.5466    0.0000 H   0  0  0

+    0.0001   -2.4193    0.0000 H   0  0  0

+   -3.0208   -0.5466    0.0000 H   0  0  0

+   -3.4003   -1.9631    0.0000 H   0  0  0

+   -1.9838   -2.3426    0.0000 H   0  0  0

+    3.0207    0.5468    0.0000 H   0  0  0

+    3.4002    1.9633    0.0000 H   0  0  0

+    1.9837    2.3428    0.0000 H   0  0  0

+    1.9837   -2.3428    0.0000 H   0  0  0

+    3.4002   -1.9633    0.0000 H   0  0  0

+    3.0207   -0.5468    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

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+  7  8  1  0

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+  6 17  1  0

+  6 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146795-41-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -2.5291   -0.3883    0.0658 C   0  0  0

+   -3.5475    0.6313    0.0402 C   0  0  0

+   -1.1002   -0.0455    0.1465 C   0  0  0

+   -2.9535   -1.7001    0.0171 C   0  0  0

+   -4.8277    0.2175   -0.0348 C   0  0  0

+   -0.1728   -1.0231    0.1685 N   0  0  0

+   -0.7562    1.1204    0.1933 O   0  0  0

+   -4.6774   -1.5570   -0.0608 S   0  0  0

+   -6.0593    1.0378   -0.0754 N   0  3  0

+    1.1869   -0.6989    0.1121 C   0  0  0

+   -7.1488    0.4975   -0.1441 O   0  0  0

+   -5.9833    2.2529   -0.0402 O   0  5  0

+    2.1381   -1.7049   -0.0009 C   0  0  0

+    1.5879    0.6296    0.1630 C   0  0  0

+    3.4794   -1.3819   -0.0569 C   0  0  0

+    2.9311    0.9469    0.1066 C   0  0  0

+    3.8765   -0.0574   -0.0006 C   0  0  0

+    5.7144    0.3809   -0.0776 Br  0  0  0

+   -3.3043    1.6394    0.0000 H   0  0  0

+   -2.3786   -2.5633    0.0000 H   0  0  0

+   -0.4682   -2.0172    0.0000 H   0  0  0

+    1.8430   -2.6991    0.0000 H   0  0  0

+    0.8774    1.3850    0.0000 H   0  0  0

+    4.1923   -2.1351    0.0000 H   0  0  0

+    3.2294    1.9401    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 14 16  1  0

+ 15 17  1  0

+ 17 18  1  0

+  5  8  1  0

+ 16 17  2  0

+  2 19  1  0

+  4 20  1  0

+  6 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96918-27-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 35                          1 V2000

+   -1.2125   -0.2596   -0.0015 C   0  0  0

+   -2.5638    0.1295   -0.0010 C   0  0  0

+   -0.1994    0.7252   -0.0006 C   0  0  0

+   -0.8741   -1.6332    0.0029 C   0  0  0

+   -2.9010    1.5018    0.0005 C   0  0  0

+   -3.5798   -0.8536   -0.0023 C   0  0  0

+    1.2106    0.2902   -0.0012 C   0  0  0

+   -0.5458    2.0711    0.0012 C   0  0  0

+    0.5378   -2.0307    0.0028 C   0  0  0

+   -1.8899   -2.5902    0.0078 C   0  0  0

+   -1.8805    2.4614    0.0009 C   0  0  0

+   -4.2658    1.8734    0.0010 C   0  0  0

+   -3.2265   -2.2081   -0.0038 C   0  0  0

+   -4.9346   -0.4413   -0.0017 C   0  0  0

+    1.5263   -1.0898   -0.0026 C   0  0  0

+    2.4249    0.9761   -0.0002 C   0  0  0

+   -5.2500    0.9024    0.0002 C   0  0  0

+    2.8768   -1.1941   -0.0024 O   0  0  0

+    3.4251    0.0237   -0.0010 C   0  0  0

+    4.8782    0.3083    0.0001 N   0  3  0

+    5.6786   -0.6098   -0.0008 O   0  0  0

+    5.3373    1.6478    0.0021 O   0  5  0

+    0.2088    2.8015    0.0000 H   0  0  0

+    0.7907   -3.0500    0.0000 H   0  0  0

+   -1.6417   -3.6107    0.0000 H   0  0  0

+   -2.1251    3.4827    0.0000 H   0  0  0

+   -4.5321    2.8893    0.0000 H   0  0  0

+   -3.9777   -2.9420    0.0000 H   0  0  0

+   -5.7009   -1.1595    0.0000 H   0  0  0

+    2.5541    2.0184    0.0000 H   0  0  0

+   -6.2591    1.1934    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

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+ 15 18  1  0

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+  8 11  2  0

+  9 15  2  0

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+  8 23  1  0

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+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+109-43-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 55                          1 V2000

+   -4.3523   -0.6078   -0.0066 C   0  0  0

+   -5.6150    0.2148    0.0024 C   0  0  0

+   -3.1376    0.3225    0.0035 C   0  0  0

+   -6.8119   -0.3928   -0.0043 O   0  0  0

+   -5.5500    1.4212    0.0155 O   0  0  0

+   -1.8557   -0.5127   -0.0056 C   0  0  0

+   -8.0285    0.3997    0.0044 C   0  0  0

+   -0.6410    0.4176    0.0046 C   0  0  0

+   -9.2432   -0.5305   -0.0058 C   0  0  0

+    0.6410   -0.4176   -0.0046 C   0  0  0

+  -10.5251    0.3046    0.0033 C   0  0  0

+    1.8557    0.5127    0.0056 C   0  0  0

+  -11.7398   -0.6256   -0.0068 C   0  0  0

+    3.1376   -0.3225   -0.0035 C   0  0  0

+    4.3523    0.6078    0.0066 C   0  0  0

+    5.6150   -0.2148   -0.0024 C   0  0  0

+    6.8119    0.3928    0.0043 O   0  0  0

+    5.5500   -1.4212   -0.0155 O   0  0  0

+    8.0285   -0.3997   -0.0044 C   0  0  0

+    9.2432    0.5305    0.0058 C   0  0  0

+   10.5251   -0.3046   -0.0033 C   0  0  0

+   11.7398    0.6256    0.0068 C   0  0  0

+   -5.0833   -1.4923    0.0000 H   0  0  0

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+   -3.9338    1.1488    0.0000 H   0  0  0

+   -2.5867   -1.3972    0.0000 H   0  0  0

+   -1.0595   -1.3390    0.0000 H   0  0  0

+   -7.2975    1.2842    0.0000 H   0  0  0

+   -8.8247    1.2260    0.0000 H   0  0  0

+    0.0900    1.3021    0.0000 H   0  0  0

+   -1.4372    1.2439    0.0000 H   0  0  0

+   -9.9742   -1.4150    0.0000 H   0  0  0

+   -8.4470   -1.3568    0.0000 H   0  0  0

+   -0.0900   -1.3021    0.0000 H   0  0  0

+    1.4372   -1.2439    0.0000 H   0  0  0

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+  -12.4375    0.2854    0.0000 H   0  0  0

+  -12.6508   -1.3232    0.0000 H   0  0  0

+  -11.0422   -1.5366    0.0000 H   0  0  0

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+    3.5561    1.4341    0.0000 H   0  0  0

+    7.2975   -1.2842    0.0000 H   0  0  0

+    8.8247   -1.2260    0.0000 H   0  0  0

+    9.9742    1.4150    0.0000 H   0  0  0

+    8.4470    1.3568    0.0000 H   0  0  0

+    9.7941   -1.1891    0.0000 H   0  0  0

+   11.3213   -1.1309    0.0000 H   0  0  0

+   12.4375   -0.2854    0.0000 H   0  0  0

+   12.6508    1.3232    0.0000 H   0  0  0

+   11.0422    1.5366    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 20 51  1  0

+ 21 52  1  0

+ 21 53  1  0

+ 22 54  1  0

+ 22 55  1  0

+ 22 56  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+330-54-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -1.4474    0.4730   -0.2141 C   0  0  0

+   -2.1232   -0.7005    0.0752 C   0  0  0

+   -0.0782    0.4542   -0.4040 C   0  0  0

+   -2.3211    1.9674   -0.3454 Cl  0  0  0

+   -1.4299   -1.8939    0.1753 C   0  0  0

+   -3.8426   -0.6744    0.3133 Cl  0  0  0

+    0.6185   -0.7423   -0.3044 C   0  0  0

+   -0.0621   -1.9175   -0.0136 C   0  0  0

+    2.0050   -0.7643   -0.4967 N   0  0  0

+    2.7997    0.0417    0.2349 C   0  0  0

+    4.1193    0.1086   -0.0309 N   0  0  0

+    2.3261    0.7085    1.1346 O   0  0  0

+    4.6899   -0.6948   -1.1149 C   0  0  0

+    4.9831    0.9847    0.7644 C   0  0  0

+    0.4374    1.3369    0.0000 H   0  0  0

+   -1.9475   -2.7755    0.0000 H   0  0  0

+    0.4408   -2.8075    0.0000 H   0  0  0

+    2.3920   -1.7105    0.0000 H   0  0  0

+    3.8564   -1.2867    0.0000 H   0  0  0

+    5.2818   -1.5283    0.0000 H   0  0  0

+    5.5234   -0.1029    0.0000 H   0  0  0

+    5.7110    0.2670    0.0000 H   0  0  0

+    5.7008    1.7126    0.0000 H   0  0  0

+    4.2552    1.7024    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  9 10  1  0

+ 10 11  1  0

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+ 11 13  1  0

+ 11 14  1  0

+  7  8  1  0

+  3 15  1  0

+  5 16  1  0

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+ 13 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+ 14 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+136-77-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 32                          1 V2000

+   -0.9011   -0.1215   -0.6238 C   0  0  0

+   -1.5453    0.9923   -0.1043 C   0  0  0

+   -1.5390   -1.3474   -0.6351 C   0  0  0

+    0.4928    0.0071   -1.1819 C   0  0  0

+   -2.8300    0.8745    0.4038 C   0  0  0

+   -0.9176    2.1976   -0.0938 O   0  0  0

+   -2.8191   -1.4673   -0.1294 C   0  0  0

+    1.5121   -0.1813   -0.0565 C   0  0  0

+   -3.4676   -0.3562    0.3914 C   0  0  0

+    2.9273   -0.0508   -0.6230 C   0  0  0

+   -4.7266   -0.4748    0.8891 O   0  0  0

+    3.9465   -0.2391    0.5024 C   0  0  0

+    5.3618   -0.1086   -0.0642 C   0  0  0

+    6.3810   -0.2970    1.0612 C   0  0  0

+   -0.9996   -2.1491    0.0000 H   0  0  0

+    1.0501    0.7965    0.0000 H   0  0  0

+    0.0093    0.8437    0.0000 H   0  0  0

+   -3.3693    1.6763    0.0000 H   0  0  0

+   -0.4713    3.0546    0.0000 H   0  0  0

+   -3.2606   -2.3268    0.0000 H   0  0  0

+    0.9548   -0.9707    0.0000 H   0  0  0

+    1.9956   -1.0179    0.0000 H   0  0  0

+    3.4846    0.7386    0.0000 H   0  0  0

+    2.4438    0.7858    0.0000 H   0  0  0

+   -5.6886   -0.5654    0.0000 H   0  0  0

+    3.3892   -1.0285    0.0000 H   0  0  0

+    4.4300   -1.0757    0.0000 H   0  0  0

+    5.9192    0.6807    0.0000 H   0  0  0

+    4.8783    0.7281    0.0000 H   0  0  0

+    6.2054   -1.2472    0.0000 H   0  0  0

+    7.3312   -0.4726    0.0000 H   0  0  0

+    6.5566    0.6532    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

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+  7  9  1  0

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+ 12 27  1  0

+ 13 28  1  0

+ 13 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+ 14 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+18028-55-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -0.7146   -2.9998    0.0017 C   0  0  0

+   -1.2739   -1.6005    0.0017 C   0  0  0

+   -0.4145   -0.5048    0.0008 C   0  0  0

+   -2.6379   -1.4011   -0.0031 C   0  0  0

+    1.0535   -0.3664    0.0001 C   0  0  0

+   -0.9368    0.7974    0.0008 C   0  0  0

+   -3.1557   -0.1153   -0.0031 C   0  0  0

+    1.3235    1.0101   -0.0002 C   0  0  0

+    2.1028   -1.2826    0.0002 C   0  0  0

+    0.1192    1.6911    0.0003 N   0  0  0

+   -2.3164    0.9783    0.0010 C   0  0  0

+    2.6453    1.4455   -0.0008 C   0  0  0

+    3.4052   -0.8321    0.0000 C   0  0  0

+   -2.8934    2.3704    0.0016 C   0  0  0

+    3.6738    0.5282   -0.0011 C   0  0  0

+   -1.6836   -3.3871    0.0000 H   0  0  0

+   -0.3273   -3.9688    0.0000 H   0  0  0

+    0.2544   -2.6125    0.0000 H   0  0  0

+   -3.2831   -2.2213    0.0000 H   0  0  0

+   -4.1896    0.0261    0.0000 H   0  0  0

+    1.9033   -2.3069    0.0000 H   0  0  0

+    0.0214    2.7301    0.0000 H   0  0  0

+    2.8578    2.4672    0.0000 H   0  0  0

+    4.1922   -1.5173    0.0000 H   0  0  0

+   -1.9294    2.7700    0.0000 H   0  0  0

+   -3.2930    3.3344    0.0000 H   0  0  0

+   -3.8574    1.9708    0.0000 H   0  0  0

+    4.6631    0.8602    0.0000 H   0  0  0

+  2  1  1  0

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+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+38178-41-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.1562    0.3340   -0.0061 C   0  0  0

+    0.0865   -1.0366   -0.0031 C   0  0  0

+    0.8849    1.2093   -0.0054 O   0  0  0

+   -1.4585    0.8039   -0.0042 C   0  0  0

+    1.3649   -1.5011    0.0006 O   0  0  0

+   -0.9753   -1.9252   -0.0034 C   0  0  0

+    2.1631    0.7445   -0.0016 C   0  0  0

+   -2.5155   -0.0890    0.0008 C   0  0  0

+    2.4058   -0.6256    0.0014 C   0  0  0

+   -2.2746   -1.4495   -0.0067 C   0  0  0

+    3.2253    1.6334   -0.0004 C   0  0  0

+   -3.9075    0.4145    0.0034 N   0  3  0

+    3.7085   -1.0957    0.0047 C   0  0  0

+    4.5242    1.1579    0.0039 C   0  0  0

+   -4.8390   -0.3703    0.0078 O   0  0  0

+   -4.1215    1.6135    0.0012 O   0  5  0

+    4.7652   -0.2030    0.0050 C   0  0  0

+   -1.6418    1.8251    0.0000 H   0  0  0

+   -0.7968   -2.9472    0.0000 H   0  0  0

+   -3.0697   -2.1159    0.0000 H   0  0  0

+    3.0468    2.6554    0.0000 H   0  0  0

+    3.8918   -2.1169    0.0000 H   0  0  0

+    5.3193    1.8243    0.0000 H   0  0  0

+    5.7408   -0.5559    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 17 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+79-81-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 98 98                          1 V2000

+  -10.3815    1.9323   -0.2289 C   0  0  0

+  -11.4269    1.7801    0.8374 C   0  0  0

+  -10.1384    3.0668   -0.8611 C   0  0  0

+   -9.5831    0.7606   -0.5838 C   0  0  0

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+   -9.0643    3.0756   -1.9180 C   0  0  0

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+   -7.6084   -0.5727   -0.3372 C   0  0  0

+   -6.4008   -0.7766    0.2531 C   0  0  0

+   -8.1238   -1.5548   -1.3575 C   0  0  0

+   -5.6308   -1.9065   -0.0891 C   0  0  0

+   -4.4261   -2.1099    0.4997 C   0  0  0

+   -3.6277   -3.2817    0.1448 C   0  0  0

+   -2.4415   -3.4820    0.7246 C   0  0  0

+   -4.1431   -4.2638   -0.8755 C   0  0  0

+   -1.1872   -3.4950   -0.1106 C   0  0  0

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+ 38 97  1  0

+ 38 98  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+59-87-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -2.4438    0.1868    0.0032 C   0  0  0

+   -1.4996   -0.7580    0.0036 O   0  0  0

+   -1.8554    1.4542    0.0012 C   0  0  0

+   -3.9067   -0.0722   -0.0010 N   0  3  0

+   -0.2782   -0.1747    0.0020 C   0  0  0

+   -0.5029    1.2847    0.0004 C   0  0  0

+   -4.6903    0.8604   -0.0011 O   0  0  0

+   -4.3901   -1.4031   -0.0050 O   0  5  0

+    0.9419   -0.8196    0.0023 C   0  0  0

+    2.0757   -0.1073    0.0005 N   0  0  0

+    3.2162   -0.7101    0.0007 N   0  0  0

+    4.3574    0.0069   -0.0011 C   0  0  0

+    4.3071    1.3538   -0.0031 N   0  0  0

+    5.4313   -0.5607   -0.0008 O   0  0  0

+   -2.3462    2.3404    0.0000 H   0  0  0

+    0.2033    2.0110    0.0000 H   0  0  0

+    0.9797   -1.8319    0.0000 H   0  0  0

+    3.2540   -1.7224    0.0000 H   0  0  0

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+  5  6  2  0

+  3 15  1  0

+  6 16  1  0

+  9 17  1  0

+ 11 18  1  0

+ 13 19  1  0

+ 13 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+110690-43-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 60 63                          1 V2000

+    4.1181    0.3184    0.5177 N   0  0  0

+    2.7947    0.5122    0.3516 C   0  0  0

+    4.9223    0.2496   -0.5587 C   0  0  0

+    4.6358    0.1982    1.7870 C   0  0  0

+    1.8894   -0.6474    0.2182 C   0  0  0

+    2.3463    1.6406    0.3116 O   0  0  0

+    6.2471    0.0564   -0.4220 N   0  0  0

+    4.4453    0.3633   -1.6709 O   0  0  0

+    5.9606    0.0043    1.9507 C   0  0  0

+    0.5100   -0.4543    0.1644 C   0  0  0

+    2.4142   -1.9402    0.1398 C   0  0  0

+    6.7938   -0.0722    0.8037 C   0  0  0

+    7.0997   -0.0149   -1.6112 C   0  0  0

+    6.4873   -0.1152    3.1890 F   0  0  0

+   -0.3366   -1.5539    0.0385 C   0  0  0

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+    7.9924   -0.2474    0.9261 O   0  0  0

+    7.2336    1.2890   -2.1802 O   0  0  0

+   -1.7997   -1.3590   -0.0198 C   0  0  0

+    0.2019   -2.8418   -0.0329 C   0  0  0

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+   -6.1916   -3.1511   -0.3749 C   0  0  0

+   -4.2629   -4.6795   -0.3961 C   0  0  0

+   -5.7664   -0.8052   -0.1697 C   0  0  0

+   -6.6670   -1.8573   -0.2999 C   0  0  0

+   -3.8322   -5.7290   -0.4552 N   0  0  0

+   -6.2323    0.4658   -0.0906 O   0  0  0

+   -5.3691    1.4933    0.0357 C   0  0  0

+   -5.8766    2.8778    0.1219 C   0  0  0

+   -4.1739    1.2807    0.0786 O   0  0  0

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+   -7.2494    3.1262    0.0671 C   0  0  0

+   -5.4656    5.2350    0.3322 C   0  0  0

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+    1.9535   -3.9655    0.0000 H   0  0  0

+   -0.4160   -3.6477    0.0000 H   0  0  0

+    8.6284    0.9540    0.0000 H   0  0  0

+    9.3361    2.0064    0.0000 H   0  0  0

+    9.5276    3.1894    0.0000 H   0  0  0

+    8.6634    4.3364    0.0000 H   0  0  0

+    7.5164    3.4722    0.0000 H   0  0  0

+   -6.8324   -3.9389    0.0000 H   0  0  0

+   -7.6665   -1.6776    0.0000 H   0  0  0

+   -3.9841    3.7732    0.0000 H   0  0  0

+   -7.9051    2.3507    0.0000 H   0  0  0

+   -4.8162    6.0157    0.0000 H   0  0  0

+   -8.7160    4.6013    0.0000 H   0  0  0

+   -7.1742    6.4284    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  9 12  1  0

+ 16 20  2  0

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+ 37 56  1  0

+ 38 57  1  0

+ 39 58  1  0

+ 40 59  1  0

+ 41 60  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146177-58-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+    0.9223   -0.4995   -0.0016 C   0  0  0

+   -0.5345   -0.3910   -0.0008 C   0  0  0

+    1.6830    0.6726   -0.0014 C   0  0  0

+    1.7837   -1.5422    0.0029 N   0  0  0

+   -1.1210    0.8993    0.0001 C   0  0  0

+   -1.3126   -1.4722   -0.0014 N   0  0  0

+    1.0573    1.9217   -0.0005 C   0  0  0

+    3.0074    0.2701   -0.0018 N   0  0  0

+    3.0161   -1.0934    0.0000 C   0  0  0

+   -0.2946    2.0390    0.0007 C   0  0  0

+   -2.4531    1.0143    0.0008 N   0  0  0

+   -2.6211   -1.3341   -0.0011 C   0  0  0

+    4.1816    1.1462   -0.0018 C   0  0  0

+    4.1488   -1.8811    0.0031 N   0  0  0

+   -0.9207    3.4098    0.0012 C   0  0  0

+   -3.2012   -0.0666    0.0007 C   0  0  0

+   -3.5008   -2.5577   -0.0018 C   0  0  0

+   -4.7024    0.0659    0.0020 C   0  0  0

+    1.6425    2.7836    0.0000 H   0  0  0

+    4.8046    0.3112    0.0000 H   0  0  0

+    5.0166    1.7692    0.0000 H   0  0  0

+    3.5586    1.9812    0.0000 H   0  0  0

+    4.0613   -2.9192    0.0000 H   0  0  0

+    5.0916   -1.4378    0.0000 H   0  0  0

+    0.0269    3.8426    0.0000 H   0  0  0

+   -1.3535    4.3574    0.0000 H   0  0  0

+   -1.8683    2.9770    0.0000 H   0  0  0

+   -4.3467   -1.9496    0.0000 H   0  0  0

+   -4.1089   -3.4036    0.0000 H   0  0  0

+   -2.6549   -3.1658    0.0000 H   0  0  0

+   -4.6108    1.1037    0.0000 H   0  0  0

+   -5.7402    0.1575    0.0000 H   0  0  0

+   -4.7940   -0.9719    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57-06-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    1.2616   -0.1071   -0.6606 C   0  0  0

+    0.2226   -0.6887    0.1928 N   0  0  0

+    2.3316    0.5117    0.2015 C   0  0  0

+   -0.9562   -0.2819    0.1078 C   0  0  0

+    3.5670    0.0834    0.1206 C   0  0  0

+   -2.4214    0.2237    0.0022 S   0  0  0

+    1.2535   -1.0423    0.0000 H   0  0  0

+    2.0697   -0.5779    0.0000 H   0  0  0

+    2.2426    1.4427    0.0000 H   0  0  0

+    3.7435   -0.8351    0.0000 H   0  0  0

+    4.2741    0.6955    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  2  0

+  3  5  2  0

+  4  6  2  0

+  1  7  1  0

+  1  8  1  0

+  3  9  1  0

+  5 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+509-14-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.0000    0.0000    0.0000 C   0  0  0

+    0.8458   -1.1937   -0.0762 N   0  3  0

+   -0.8458    0.0762   -1.1937 N   0  3  0

+   -0.8458   -0.0762    1.1937 N   0  3  0

+    0.8458    1.1937    0.0762 N   0  3  0

+    2.0587   -1.0822   -0.0691 O   0  0  0

+    0.3362   -2.2977   -0.1466 O   0  5  0

+   -2.0587    0.0691   -1.0822 O   0  0  0

+   -0.3362    0.1466   -2.2977 O   0  5  0

+   -0.3362   -0.1466    2.2977 O   0  0  0

+   -2.0587   -0.0691    1.0822 O   0  5  0

+    0.3362    2.2977    0.1466 O   0  0  0

+    2.0587    1.0822    0.0691 O   0  5  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

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+  3  9  1  0

+  4 10  2  0

+  4 11  1  0

+  5 12  2  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+122-20-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 33                          1 V2000

+   -0.0470    0.0498    0.4121 N   0  0  0

+   -1.3634    0.4108    0.9552 C   0  0  0

+    0.9156    1.0126    0.9637 C   0  0  0

+    0.2973   -1.2620    0.9766 C   0  0  0

+   -2.4321    0.2070   -0.1205 C   0  0  0

+    1.4641    1.8887   -0.1644 C   0  0  0

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+   -3.8182    0.4235    0.4902 C   0  0  0

+   -2.2267    1.1442   -1.1796 O   0  0  0

+    2.3188    3.0097    0.4301 C   0  0  0

+    2.2650    1.0921   -1.0396 O   0  0  0

+    1.5105   -3.4030    0.5451 C   0  0  0

+    0.0819   -2.4160   -1.1358 O   0  0  0

+   -0.8073    1.1589    0.0000 H   0  0  0

+   -1.8586    1.2006    0.0000 H   0  0  0

+    1.2240    0.1329    0.0000 H   0  0  0

+    1.8420    0.9093    0.0000 H   0  0  0

+   -0.6281   -1.1499    0.0000 H   0  0  0

+   -0.1478   -2.0811    0.0000 H   0  0  0

+   -2.4165   -0.7251    0.0000 H   0  0  0

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+    1.8041   -1.6309    0.0000 H   0  0  0

+   -3.6743    1.3445    0.0000 H   0  0  0

+   -4.7392    0.5674    0.0000 H   0  0  0

+   -3.9621   -0.4975    0.0000 H   0  0  0

+   -2.0271    2.0548    0.0000 H   0  0  0

+    3.0601    2.4445    0.0000 H   0  0  0

+    2.8840    3.7510    0.0000 H   0  0  0

+    1.5775    3.5749    0.0000 H   0  0  0

+    2.9259    0.4347    0.0000 H   0  0  0

+    0.6426   -3.7432    0.0000 H   0  0  0

+    1.8507   -4.2709    0.0000 H   0  0  0

+    2.3784   -3.0628    0.0000 H   0  0  0

+   -0.8015   -2.7137    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 11 30  1  0

+ 12 31  1  0

+ 12 32  1  0

+ 12 33  1  0

+ 13 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50264-69-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -1.7687   -1.2666   -0.5684 C   0  0  0

+   -2.7738   -0.6893    0.2320 C   0  0  0

+   -1.0005   -0.2259   -1.0214 N   0  0  0

+   -1.7459   -2.6471   -0.7393 C   0  0  0

+   -2.4963    0.7526    0.1825 C   0  0  0

+   -3.7263   -1.4973    0.8459 C   0  0  0

+   -1.4347    0.8994   -0.5818 N   0  0  0

+    0.1663   -0.3781   -1.8941 C   0  0  0

+   -2.6938   -3.4223   -0.1318 C   0  0  0

+   -3.2551    1.8210    0.8540 C   0  0  0

+   -3.6777   -2.8518    0.6655 C   0  0  0

+    1.4205   -0.3883   -1.0587 C   0  0  0

+   -2.8764    3.1069    0.7135 O   0  0  0

+   -4.2228    1.5433    1.5348 O   0  0  0

+    1.9716    0.8041   -0.6237 C   0  0  0

+    2.0169   -1.5888   -0.7225 C   0  0  0

+    3.1225    0.7946    0.1434 C   0  0  0

+    1.2190    2.3117   -1.0411 Cl  0  0  0

+    3.1672   -1.5990    0.0442 C   0  0  0

+    3.7220   -0.4073    0.4753 C   0  0  0

+    5.1668   -0.4203    1.4376 Cl  0  0  0

+   -0.8659   -3.0554    0.0000 H   0  0  0

+   -4.6138   -1.1055    0.0000 H   0  0  0

+   -0.3917   -1.1717    0.0000 H   0  0  0

+    0.6099   -1.2409    0.0000 H   0  0  0

+   -2.6163   -4.3893    0.0000 H   0  0  0

+   -4.5095   -3.3511    0.0000 H   0  0  0

+   -2.6023    4.0375    0.0000 H   0  0  0

+    1.5022   -2.4111    0.0000 H   0  0  0

+    3.6363    1.6175    0.0000 H   0  0  0

+    3.6851   -2.4193    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+ 11 27  1  0

+ 13 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+185-75-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.7351   -0.0330   -0.2061 C   0  0  0

+   -2.2249    0.0638   -0.5232 C   0  0  0

+   -1.7218    0.0860    0.8150 O   0  0  0

+   -0.0475   -1.3905   -0.3889 C   0  0  0

+    0.1473    1.1805   -0.5047 C   0  0  0

+    1.3149   -1.3278    0.3173 C   0  0  0

+    1.3423    1.0962    0.2737 O   0  0  0

+    2.0508   -0.0679   -0.1449 C   0  0  0

+   -2.7432    0.9456    0.0000 H   0  0  0

+   -2.7614   -0.8071    0.0000 H   0  0  0

+   -1.0159   -1.7199    0.0000 H   0  0  0

+    0.1426   -2.3956    0.0000 H   0  0  0

+    0.4068    2.1699    0.0000 H   0  0  0

+   -0.7770    1.6186    0.0000 H   0  0  0

+    1.1665   -2.3399    0.0000 H   0  0  0

+    2.2802   -1.6661    0.0000 H   0  0  0

+    2.8372   -0.7220    0.0000 H   0  0  0

+    2.8253    0.6003    0.0000 H   0  0  0

+  1  2  1  0

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+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  8 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+51230-49-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 23                          1 V2000

+    1.4260   -0.4988   -0.0009 C   0  0  0

+    0.0099   -0.0844   -0.0001 C   0  0  0

+    2.1692    0.6896   -0.0009 C   0  0  0

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+   -1.1984   -0.7724   -0.0004 C   0  0  0

+    1.3108    1.7330   -0.0001 O   0  0  0

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+   -3.8983   -0.9226   -0.0007 Cl  0  0  0

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+  1  2  1  0

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+  9 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+ 13 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13345-21-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 37                          1 V2000

+   -0.0120   -0.1079   -0.0012 C   0  0  0

+   -1.3649    0.2763   -0.0010 C   0  0  0

+    0.9945    0.8747    0.0004 C   0  0  0

+    0.3389   -1.5286    0.0031 C   0  0  0

+   -2.3802   -0.7051   -0.0016 C   0  0  0

+   -1.6968    1.6511    0.0003 C   0  0  0

+    2.3901    0.4408    0.0001 C   0  0  0

+    0.6392    2.2364    0.0026 C   0  0  0

+    1.6716   -1.9074    0.0025 C   0  0  0

+   -0.7370   -2.5200    0.0074 C   0  0  0

+   -3.7196   -0.2921   -0.0014 C   0  0  0

+   -2.0281   -2.1214   -0.0030 C   0  0  0

+   -0.6640    2.6147    0.0009 C   0  0  0

+   -3.0469    2.0247    0.0006 C   0  0  0

+    2.6932   -0.9444   -0.0016 C   0  0  0

+    3.4324    1.3758    0.0005 C   0  0  0

+   -4.0315    1.0615   -0.0001 C   0  0  0

+   -4.7137   -1.2166   -0.0020 O   0  0  0

+    4.0437   -1.3471   -0.0028 C   0  0  0

+    4.7270    0.9490   -0.0007 C   0  0  0

+    5.0302   -0.4103   -0.0023 C   0  0  0

+    1.3938    2.9707    0.0000 H   0  0  0

+    1.9214   -2.9303    0.0000 H   0  0  0

+   -0.5046   -3.5470    0.0000 H   0  0  0

+   -2.7931   -2.8449    0.0000 H   0  0  0

+   -0.9083    3.6389    0.0000 H   0  0  0

+   -3.3097    3.0443    0.0000 H   0  0  0

+    3.2166    2.4064    0.0000 H   0  0  0

+   -5.0420    1.3575    0.0000 H   0  0  0

+   -5.4848   -1.9337    0.0000 H   0  0  0

+    4.2888   -2.3711    0.0000 H   0  0  0

+    5.5075    1.6558    0.0000 H   0  0  0

+    6.0374   -0.7173    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

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+  5 11  1  0

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+  7 15  1  0

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+ 11 17  2  0

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+ 15 19  1  0

+ 16 20  2  0

+ 19 21  2  0

+  8 13  2  0

+  9 15  2  0

+ 10 12  2  0

+ 14 17  1  0

+ 20 21  1  0

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+  9 23  1  0

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+ 12 25  1  0

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+ 14 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+35572-78-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    1.0168   -0.2900   -0.0044 C   0  0  0

+   -0.2428   -0.8607    0.0213 C   0  0  0

+    1.1535    1.0836   -0.0393 C   0  0  0

+    2.2196   -1.1525    0.0115 N   0  3  0

+   -1.3690   -0.0586    0.0123 C   0  0  0

+    0.0240    1.8925   -0.0484 C   0  0  0

+    2.5264    1.7045   -0.0669 C   0  0  0

+    2.4730   -1.8619   -0.9456 O   0  0  0

+    2.9559   -1.1528    0.9817 O   0  5  0

+   -1.2394    1.3161   -0.0220 C   0  0  0

+   -2.7150   -0.6738    0.0399 N   0  3  0

+    0.1587    3.2823   -0.0836 N   0  0  0

+   -3.7075    0.0322    0.0320 O   0  0  0

+   -2.8300   -1.8859    0.0706 O   0  5  0

+   -0.3430   -1.8929    0.0000 H   0  0  0

+    2.9537    0.7596    0.0000 H   0  0  0

+    3.4713    2.1318    0.0000 H   0  0  0

+    2.0991    2.6494    0.0000 H   0  0  0

+   -2.0844    1.9173    0.0000 H   0  0  0

+    1.1027    3.7118    0.0000 H   0  0  0

+   -0.6852    3.8851    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  2  5  2  0

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+  6 10  2  0

+  2 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+495-48-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    1.7561    0.0919    0.0745 C   0  0  0

+    0.4318    0.3135    0.2125 N   0  3  0

+    2.6722    1.1341    0.2845 C   0  0  0

+    2.2260   -1.1833   -0.2741 C   0  0  0

+   -0.4066   -0.6475    0.0185 N   0  0  0

+    0.0284    1.4208    0.5202 O   0  5  0

+    4.0215    0.8980    0.1412 C   0  0  0

+    3.5796   -1.3995   -0.4127 C   0  0  0

+   -1.7738   -0.3793   -0.0373 C   0  0  0

+    4.4753   -0.3631   -0.2090 C   0  0  0

+   -2.2351    0.7564   -0.6938 C   0  0  0

+   -2.6796   -1.2495    0.5583 C   0  0  0

+   -3.5894    1.0185   -0.7469 C   0  0  0

+   -4.0328   -0.9804    0.5009 C   0  0  0

+   -4.4873    0.1531   -0.1480 C   0  0  0

+    2.3360    2.0898    0.0000 H   0  0  0

+    1.5826   -1.9659    0.0000 H   0  0  0

+    4.6736    1.6734    0.0000 H   0  0  0

+    3.9269   -2.3513    0.0000 H   0  0  0

+    5.4714   -0.5481    0.0000 H   0  0  0

+   -1.5917    1.5390    0.0000 H   0  0  0

+   -2.3952   -2.2219    0.0000 H   0  0  0

+   -3.8771    1.9900    0.0000 H   0  0  0

+   -4.6800   -1.7599    0.0000 H   0  0  0

+   -5.4779    0.3655    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+  9 11  1  0

+  9 12  2  0

+ 11 13  2  0

+ 12 14  1  0

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+  8 10  2  0

+ 14 15  2  0

+  3 16  1  0

+  4 17  1  0

+  7 18  1  0

+  8 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98-88-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    0.3037    0.2064    0.0038 C   0  0  0

+    0.7168   -1.1293    0.0040 C   0  0  0

+    1.2595    1.2262    0.0002 C   0  0  0

+   -1.1318    0.5372    0.0010 C   0  0  0

+    2.0622   -1.4311    0.0008 C   0  0  0

+    2.6017    0.9086   -0.0029 C   0  0  0

+   -1.4869    1.6972    0.0008 O   0  0  0

+   -2.3153   -0.7328   -0.0018 Cl  0  0  0

+    3.0028   -0.4157   -0.0026 C   0  0  0

+    0.0124   -1.8918    0.0000 H   0  0  0

+    0.9600    2.2201    0.0000 H   0  0  0

+    2.3704   -2.4224    0.0000 H   0  0  0

+    3.3127    1.6649    0.0000 H   0  0  0

+    4.0144   -0.6489    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6  9  2  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+437-50-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -0.7564    0.5526    0.1834 C   0  0  0

+   -0.7936   -0.8466    0.2994 C   0  0  0

+    0.5568    1.2200    0.2772 C   0  0  0

+   -1.9239    1.2945   -0.0319 C   0  0  0

+    0.2795   -1.5934    0.5787 O   0  0  0

+   -2.0221   -1.4852    0.1302 C   0  0  0

+    1.7083    0.2987    0.1266 C   0  0  0

+    0.6826    2.4172    0.4609 O   0  0  0

+   -3.1303    0.6362   -0.1860 C   0  0  0

+   -1.8722    2.6491   -0.0885 O   0  0  0

+    1.4753   -1.0748    0.2767 C   0  0  0

+   -3.1701   -0.7519   -0.1122 C   0  0  0

+    2.9793    0.7891   -0.1598 C   0  0  0

+    2.5551   -1.9469    0.1054 C   0  0  0

+   -4.3523   -1.3968   -0.2809 O   0  0  0

+    4.0324   -0.0938   -0.3152 C   0  0  0

+    3.8083   -1.4607   -0.1853 C   0  0  0

+   -5.3418   -0.3919   -0.5114 C   0  0  0

+    5.2795    0.3714   -0.5930 O   0  0  0

+   -2.0680   -2.5149    0.0000 H   0  0  0

+   -4.0090    1.1749    0.0000 H   0  0  0

+   -1.8329    3.6791    0.0000 H   0  0  0

+    3.1483    1.8059    0.0000 H   0  0  0

+    2.3963   -2.9653    0.0000 H   0  0  0

+    4.6087   -2.1101    0.0000 H   0  0  0

+   -4.6074    0.3313    0.0000 H   0  0  0

+   -6.0650    0.3426    0.0000 H   0  0  0

+   -6.0763   -1.1151    0.0000 H   0  0  0

+    6.2452    0.7316    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

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+  7 13  1  0

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+  6 20  1  0

+  9 21  1  0

+ 10 22  1  0

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+ 14 24  1  0

+ 17 25  1  0

+ 18 26  1  0

+ 18 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+117-80-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -1.5051    0.7031   -0.0023 C   0  0  0

+   -1.5051   -0.7031   -0.0019 C   0  0  0

+   -0.2160    1.4285   -0.0016 C   0  0  0

+   -2.7112    1.3933    0.0024 C   0  0  0

+   -0.2160   -1.4285   -0.0008 C   0  0  0

+   -2.7112   -1.3933   -0.0021 C   0  0  0

+    1.0498    0.6718   -0.0004 C   0  0  0

+   -0.2001    2.6433   -0.0023 O   0  0  0

+   -3.9064    0.6908    0.0075 C   0  0  0

+    1.0498   -0.6718   -0.0001 C   0  0  0

+   -0.2001   -2.6433   -0.0001 O   0  0  0

+   -3.9064   -0.6908   -0.0026 C   0  0  0

+    2.5597    1.5283    0.0005 Cl  0  0  0

+    2.5597   -1.5283    0.0013 Cl  0  0  0

+   -2.7172    2.4355    0.0000 H   0  0  0

+   -2.7172   -2.4355    0.0000 H   0  0  0

+   -4.8110    1.2084    0.0000 H   0  0  0

+   -4.8110   -1.2084    0.0000 H   0  0  0

+  1  2  2  0

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+  7 10  2  0

+  9 12  1  0

+  4 15  1  0

+  6 16  1  0

+  9 17  1  0

+ 12 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91254-96-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+   -0.1880   -0.2889    0.0017 C   0  0  0

+   -1.4315    0.4993   -0.0190 C   0  0  0

+    1.0992    0.4293   -0.0032 C   0  0  0

+   -0.2354   -1.5996    0.0293 C   0  0  0

+   -2.5971   -0.1027   -0.0149 C   0  0  0

+   -1.3309    1.9697   -0.0436 C   0  0  0

+    2.2195   -0.2594    0.0152 C   0  0  0

+    1.1048    1.8996   -0.0281 C   0  0  0

+   -1.5415   -2.2801    0.0398 C   0  0  0

+    1.0209   -2.3679    0.0498 C   0  0  0

+   -2.6556   -1.5742    0.0098 C   0  0  0

+   -3.8280    0.7056   -0.0357 C   0  0  0

+   -0.0033    2.6020   -0.0475 C   0  0  0

+   -2.4318    2.6889   -0.0621 C   0  0  0

+    2.1750   -1.7325    0.0404 C   0  0  0

+    3.4121    0.3838    0.0106 N   0  3  0

+   -1.5992   -3.6406    0.0684 O   0  0  0

+   -3.7454    2.0202   -0.0581 C   0  0  0

+    4.2359    0.1332   -0.8508 O   0  0  0

+    3.6602    1.2127    0.8679 O   0  5  0

+    2.0006    2.3901    0.0000 H   0  0  0

+    0.9976   -3.3889    0.0000 H   0  0  0

+   -3.5600   -2.0487    0.0000 H   0  0  0

+   -4.7415    0.2490    0.0000 H   0  0  0

+    0.0582    3.6214    0.0000 H   0  0  0

+   -2.3768    3.7087    0.0000 H   0  0  0

+    3.0463   -2.2653    0.0000 H   0  0  0

+   -1.6425   -4.6610    0.0000 H   0  0  0

+   -4.5989    2.5810    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+523-66-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.3040   -0.5559   -0.1353 C   0  0  0

+   -1.0118   -1.0562   -0.2145 C   0  0  0

+    0.5028    0.8388    0.0289 C   0  0  0

+    1.4128   -1.4154   -0.2106 C   0  0  0

+   -2.0581   -0.1417   -0.1260 C   0  0  0

+   -1.2500   -2.3810   -0.3718 O   0  0  0

+   -0.5415    1.6691    0.1082 N   0  0  0

+    1.8162    1.3342    0.1075 C   0  0  0

+    2.6698   -0.9025   -0.1305 C   0  0  0

+   -1.7861    1.2333    0.0371 C   0  0  0

+   -3.5221   -0.2540   -0.1629 C   0  0  0

+   -1.4747   -2.9180    0.9333 C   0  0  0

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+   -2.9776    1.8652    0.0906 O   0  0  0

+   -3.9939    0.9910   -0.0268 C   0  0  0

+    4.1390    0.9580    0.1020 O   0  0  0

+    5.0182   -0.1626   -0.0130 C   0  0  0

+    1.2742   -2.4283    0.0000 H   0  0  0

+    1.9808    2.3432    0.0000 H   0  0  0

+    3.4743   -1.5332    0.0000 H   0  0  0

+   -4.0703   -1.1169    0.0000 H   0  0  0

+   -2.4178   -2.5234    0.0000 H   0  0  0

+   -1.8693   -3.8611    0.0000 H   0  0  0

+   -0.5316   -3.3126    0.0000 H   0  0  0

+   -4.9847    1.2430    0.0000 H   0  0  0

+    4.2139   -0.7936    0.0000 H   0  0  0

+    5.6492   -0.9669    0.0000 H   0  0  0

+    5.8225    0.4684    0.0000 H   0  0  0

+  1  2  2  0

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+  3  7  2  0

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+  8 13  2  0

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+  7 10  1  0

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+  4 18  1  0

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+  9 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 15 25  1  0

+ 17 26  1  0

+ 17 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+118-79-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -1.2529   -0.0001    0.0005 C   0  0  0

+   -0.5581   -1.2011    0.0000 C   0  0  0

+   -0.5578    1.2012    0.0005 C   0  0  0

+   -2.6124   -0.0001   -0.0048 O   0  0  0

+    0.8245   -1.1986   -0.0004 C   0  0  0

+   -1.5014   -2.8400    0.0006 Br  0  0  0

+    0.8243    1.1987    0.0002 C   0  0  0

+   -1.5010    2.8402    0.0005 Br  0  0  0

+    1.5150   -0.0002   -0.0003 C   0  0  0

+    3.4060   -0.0002   -0.0002 Br  0  0  0

+   -3.6516   -0.0001    0.0000 H   0  0  0

+    1.3453   -2.0979    0.0000 H   0  0  0

+    1.3451    2.0979    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  2  0

+  9 10  1  0

+  7  9  1  0

+  4 11  1  0

+  5 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+504-78-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    1.3457   -0.8129   -0.0670 C   0  0  0

+   -0.0719   -1.4253   -0.1160 C   0  0  0

+    1.3618    0.6202    0.2351 N   0  0  0

+   -1.1336    0.0698    0.0799 S   0  0  0

+    0.1637    1.3285   -0.3047 C   0  0  0

+    1.6525   -1.9297    0.0000 H   0  0  0

+    2.4943   -0.6646    0.0000 H   0  0  0

+   -1.0607   -2.0283    0.0000 H   0  0  0

+    0.4605   -2.4538    0.0000 H   0  0  0

+    2.3710    1.1884    0.0000 H   0  0  0

+    0.8392    2.2692    0.0000 H   0  0  0

+   -0.7134    2.0849    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  5  1  0

+  1  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  5 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24903-48-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -1.4208   -0.1678   -0.0022 C   0  0  0

+   -2.8839   -0.2996   -0.0016 C   0  0  0

+   -0.8457    1.1283   -0.0004 C   0  0  0

+   -0.6087   -1.2941    0.0012 C   0  0  0

+   -3.6818    0.8642    0.0010 C   0  0  0

+   -3.4936   -1.5558   -0.0031 C   0  0  0

+    0.5424    1.2719   -0.0005 C   0  0  0

+   -1.7093    2.3058    0.0022 C   0  0  0

+    0.7799   -1.1508    0.0011 C   0  0  0

+   -3.0519    2.1804    0.0024 C   0  0  0

+   -5.0777    0.7375    0.0017 C   0  0  0

+   -4.8568   -1.6475   -0.0019 C   0  0  0

+    1.3552    0.1457   -0.0024 C   0  0  0

+    1.6410   -2.3301    0.0049 C   0  0  0

+   -5.6453   -0.5037   -0.0002 C   0  0  0

+    2.8170    0.2736   -0.0020 C   0  0  0

+    2.9851   -2.2082    0.0051 C   0  0  0

+    3.6126   -0.8943   -0.0034 C   0  0  0

+    3.4471    1.5182    0.0000 C   0  0  0

+    5.0078   -0.7448   -0.0024 C   0  0  0

+    4.7614    1.5905    0.0008 N   0  0  0

+    5.5330    0.5158   -0.0004 C   0  0  0

+   -1.0372   -2.2495    0.0000 H   0  0  0

+   -2.9084   -2.4241    0.0000 H   0  0  0

+    0.9706    2.2275    0.0000 H   0  0  0

+   -1.2800    3.2609    0.0000 H   0  0  0

+   -3.6507    3.0394    0.0000 H   0  0  0

+   -5.6829    1.5920    0.0000 H   0  0  0

+   -5.3123   -2.5904    0.0000 H   0  0  0

+    1.2094   -3.2841    0.0000 H   0  0  0

+   -6.6884   -0.5950    0.0000 H   0  0  0

+    3.5831   -3.0678    0.0000 H   0  0  0

+    2.8745    2.3949    0.0000 H   0  0  0

+    5.6343   -1.5838    0.0000 H   0  0  0

+    6.5733    0.6349    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  2  0

+ 13 16  1  0

+ 14 17  2  0

+ 16 18  2  0

+ 16 19  1  0

+ 18 20  1  0

+ 19 21  2  0

+ 20 22  2  0

+  8 10  2  0

+  9 13  2  0

+ 12 15  1  0

+ 17 18  1  0

+ 21 22  1  0

+  4 23  1  0

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+ 14 30  1  0

+ 15 31  1  0

+ 17 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+452-06-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 16                          1 V2000

+    0.7532    0.7399    0.0026 C   0  0  0

+    0.4978   -0.6455   -0.0006 C   0  0  0

+    2.1275    0.8732    0.0026 N   0  0  0

+   -0.3202    1.6171    0.0000 C   0  0  0

+   -0.7695   -1.0630   -0.0006 N   0  0  0

+    1.6945   -1.2621   -0.0023 N   0  0  0

+    2.6496   -0.3743   -0.0004 C   0  0  0

+   -1.5477    1.1220   -0.0054 N   0  0  0

+   -1.7601   -0.1883    0.0024 C   0  0  0

+   -3.0652   -0.6549    0.0022 N   0  0  0

+    2.6456    1.7398    0.0000 H   0  0  0

+   -0.1684    2.6153    0.0000 H   0  0  0

+    3.6365   -0.5875    0.0000 H   0  0  0

+   -3.8349   -0.0015    0.0000 H   0  0  0

+   -3.2462   -1.6482    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  9 10  1  0

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+  8  9  1  0

+  3 11  1  0

+  4 12  1  0

+  7 13  1  0

+ 10 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+122-39-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    1.1892    0.6063    0.0675 C   0  0  0

+   -0.0438    1.2569    0.1577 N   0  0  0

+    1.7714    0.3864   -1.1748 C   0  0  0

+    1.8388    0.1828    1.2201 C   0  0  0

+   -1.2292    0.5220    0.0752 C   0  0  0

+    2.9901   -0.2570   -1.2602 C   0  0  0

+    3.0576   -0.4601    1.1273 C   0  0  0

+   -2.4515    1.1780    0.0037 C   0  0  0

+   -1.1877   -0.8668    0.0587 C   0  0  0

+    3.6314   -0.6824   -0.1110 C   0  0  0

+   -3.6213    0.4483   -0.0782 C   0  0  0

+   -2.3610   -1.5900   -0.0233 C   0  0  0

+   -3.5767   -0.9336   -0.0890 C   0  0  0

+   -0.0797    2.2902    0.0000 H   0  0  0

+    2.1962    1.3290    0.0000 H   0  0  0

+    1.3147   -0.7084    0.0000 H   0  0  0

+    3.5179    0.6320    0.0000 H   0  0  0

+    2.6290   -1.4009    0.0000 H   0  0  0

+   -2.4852    2.2113    0.0000 H   0  0  0

+   -0.2776   -1.3573    0.0000 H   0  0  0

+    4.5496   -1.1577    0.0000 H   0  0  0

+   -4.5333    0.9352    0.0000 H   0  0  0

+   -2.3314   -2.6235    0.0000 H   0  0  0

+   -4.4559   -1.4775    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  6 10  1  0

+  8 11  1  0

+  9 12  2  0

+ 11 13  2  0

+  7 10  2  0

+ 12 13  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+637-07-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+    0.7412    0.7096    0.3252 C   0  0  0

+   -0.5461    1.0915    0.5362 O   0  0  0

+    1.3836    1.0551   -0.8545 C   0  0  0

+    1.4162   -0.0214    1.2922 C   0  0  0

+   -1.3593   -0.0649    0.3281 C   0  0  0

+    2.6922    0.6660   -1.0671 C   0  0  0

+    2.7243   -0.4086    1.0760 C   0  0  0

+   -2.7760    0.3621    0.0420 C   0  0  0

+   -0.8173   -0.8625   -0.8597 C   0  0  0

+   -1.3338   -0.9389    1.5836 C   0  0  0

+    3.3617   -0.0678   -0.1042 C   0  0  0

+   -3.7222   -0.5620   -0.1870 O   0  0  0

+   -3.0600    1.5363    0.0186 O   0  0  0

+    5.0056   -0.5562   -0.3739 Cl  0  0  0

+   -5.0871   -0.1505   -0.4627 C   0  0  0

+   -5.9579   -1.3887   -0.6855 C   0  0  0

+    1.2816    2.0494    0.0000 H   0  0  0

+    0.8882   -0.8701    0.0000 H   0  0  0

+    3.2232    1.5128    0.0000 H   0  0  0

+    2.8257   -1.4030    0.0000 H   0  0  0

+   -1.6440   -1.4243    0.0000 H   0  0  0

+   -0.2555   -1.6892    0.0000 H   0  0  0

+    0.0094   -0.3007    0.0000 H   0  0  0

+   -2.3329   -0.9680    0.0000 H   0  0  0

+   -1.3047   -1.9380    0.0000 H   0  0  0

+   -0.3347   -0.9098    0.0000 H   0  0  0

+   -4.6983    0.7703    0.0000 H   0  0  0

+   -5.9612    0.3341    0.0000 H   0  0  0

+   -6.7755   -0.8137    0.0000 H   0  0  0

+   -6.5329   -2.2063    0.0000 H   0  0  0

+   -5.1403   -1.9637    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

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+  8 12  1  0

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+ 10 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110-63-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.6515   -0.4010    0.0000 C   0  0  0

+   -0.6515    0.4010    0.0000 C   0  0  0

+    1.8419    0.5601    0.0000 C   0  0  0

+   -1.8419   -0.5601    0.0000 C   0  0  0

+    3.0588   -0.1890    0.0000 O   0  0  0

+   -3.0588    0.1890    0.0000 O   0  0  0

+   -0.0566   -1.3039    0.0000 H   0  0  0

+    1.4686   -1.2066    0.0000 H   0  0  0

+    0.0566    1.3039    0.0000 H   0  0  0

+   -1.4686    1.2066    0.0000 H   0  0  0

+    2.5500    1.4630    0.0000 H   0  0  0

+    1.0248    1.3657    0.0000 H   0  0  0

+   -2.5500   -1.4630    0.0000 H   0  0  0

+   -1.0248   -1.3657    0.0000 H   0  0  0

+    4.0360   -0.7905    0.0000 H   0  0  0

+   -4.0360    0.7905    0.0000 H   0  0  0

+  1  2  1  0

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+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+612-58-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.2437    0.6557   -0.0028 C   0  0  0

+   -0.4495   -0.7464   -0.0009 C   0  0  0

+    1.0731    1.1521   -0.0024 C   0  0  0

+   -1.3509    1.5196    0.0007 C   0  0  0

+    0.6010   -1.5727    0.0017 N   0  0  0

+   -1.7645   -1.2441   -0.0014 C   0  0  0

+    2.1011    0.2523   -0.0001 C   0  0  0

+   -2.6093    1.0003    0.0059 C   0  0  0

+    1.8291   -1.1138    0.0026 C   0  0  0

+   -2.8141   -0.3782   -0.0036 C   0  0  0

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+    1.2594    2.1803    0.0000 H   0  0  0

+   -1.2096    2.5550    0.0000 H   0  0  0

+   -1.9351   -2.2750    0.0000 H   0  0  0

+   -3.4326    1.6438    0.0000 H   0  0  0

+    2.6250   -1.7909    0.0000 H   0  0  0

+   -3.7896   -0.7529    0.0000 H   0  0  0

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+  1  2  1  0

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+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+577-19-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    1.0825    0.3736    0.0027 C   0  0  0

+    0.2143   -0.7030    0.0001 C   0  0  0

+    2.4483    0.1599    0.0026 C   0  0  0

+    0.5494    1.7543   -0.0006 N   0  3  0

+    0.7132   -1.9934   -0.0026 C   0  0  0

+   -1.6540   -0.4113    0.0009 Br  0  0  0

+    2.9463   -1.1295    0.0000 C   0  0  0

+    1.3141    2.7024    0.0017 O   0  0  0

+   -0.6539    1.9425   -0.0056 O   0  5  0

+    2.0787   -2.2060   -0.0026 C   0  0  0

+    3.0992    0.9670    0.0000 H   0  0  0

+    0.0627   -2.8008    0.0000 H   0  0  0

+    3.9708   -1.2895    0.0000 H   0  0  0

+    2.4527   -3.1731    0.0000 H   0  0  0

+  1  2  2  0

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+  5 10  2  0

+  7 10  1  0

+  3 11  1  0

+  5 12  1  0

+  7 13  1  0

+ 10 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2528-36-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 42                          1 V2000

+   -0.0330    0.8028   -0.0896 P   0  0  0

+   -0.0194   -0.2894   -1.2724 O   0  0  0

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+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 12 28  1  0

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+ 15 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+ 18 39  1  0

+ 19 40  1  0

+ 19 41  1  0

+ 19 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97461-39-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 30                          1 V2000

+    4.5639    0.2100   -0.3157 C   0  0  0

+    3.5961    0.5754    0.6701 O   0  0  0

+    3.8534   -0.1222   -1.6294 C   0  0  0

+    5.5296    1.3756   -0.5389 C   0  0  0

+    5.3450   -1.0144    0.1655 C   0  0  0

+    2.5315   -0.2352    0.4910 C   0  0  0

+    1.2305    0.3117    0.4246 C   0  0  0

+    2.6925   -1.4371    0.3866 O   0  0  0

+    0.1599   -0.5034    0.2444 C   0  0  0

+   -1.1433    0.0444    0.1779 C   0  0  0

+   -2.2888   -0.6474    0.0030 O   0  0  0

+   -1.4703    1.3807    0.2863 C   0  0  0

+   -3.3253    0.2019   -0.0088 C   0  0  0

+   -2.8653    1.4615    0.1623 C   0  0  0

+   -4.7459   -0.1784   -0.1787 N   0  3  0

+   -5.6107    0.6793   -0.1738 O   0  0  0

+   -5.0499   -1.3489   -0.3235 O   0  5  0

+    3.4274    0.7889    0.0000 H   0  0  0

+    2.9423   -0.5482    0.0000 H   0  0  0

+    4.2794   -1.0333    0.0000 H   0  0  0

+    6.3041    0.7340    0.0000 H   0  0  0

+    6.1712    2.1501    0.0000 H   0  0  0

+    4.7551    2.0172    0.0000 H   0  0  0

+    4.4971   -1.5553    0.0000 H   0  0  0

+    5.8859   -1.8623    0.0000 H   0  0  0

+    6.1929   -0.4735    0.0000 H   0  0  0

+    1.1037    1.3094    0.0000 H   0  0  0

+    0.2867   -1.5011    0.0000 H   0  0  0

+   -0.8268    2.1536    0.0000 H   0  0  0

+   -3.4176    2.3020    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  6  7  1  0

+  6  8  2  0

+  7  9  2  0

+  9 10  1  0

+ 10 11  1  0

+ 10 12  2  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 15 16  2  0

+ 15 17  1  0

+ 13 14  2  0

+  3 18  1  0

+  3 19  1  0

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+  4 21  1  0

+  4 22  1  0

+  4 23  1  0

+  5 24  1  0

+  5 25  1  0

+  5 26  1  0

+  7 27  1  0

+  9 28  1  0

+ 12 29  1  0

+ 14 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4368-56-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 51                          1 V2000

+   -0.7043    0.2002   -0.4701 C   0  0  0

+   -1.0067   -1.1387   -0.1368 C   0  0  0

+    0.6296    0.5904   -0.6148 C   0  0  0

+   -1.7960    1.1704   -0.6553 C   0  0  0

+   -2.4109   -1.5528    0.0177 C   0  0  0

+    0.0322   -2.0557    0.0435 C   0  0  0

+    1.6511   -0.3469   -0.4284 C   0  0  0

+    0.9396    1.9016   -0.9414 N   0  0  0

+   -3.1585    0.8191   -0.1989 C   0  0  0

+   -1.5803    2.2474   -1.1775 O   0  0  0

+   -3.4612   -0.5165    0.1236 C   0  0  0

+   -2.7039   -2.7325    0.0575 O   0  0  0

+    1.3592   -1.6397   -0.1069 C   0  0  0

+   -0.2513   -3.3727    0.3709 N   0  0  0

+    1.8750    2.6623   -0.1091 C   0  0  0

+   -4.1440    1.7955   -0.0942 C   0  0  0

+   -4.7435   -0.8488    0.5488 C   0  0  0

+    2.6671   -2.7980    0.1214 S   0  0  0

+    2.7433    3.5522   -1.0007 C   0  0  0

+    1.0905    3.5347    0.8729 C   0  0  0

+   -5.4126    1.4488    0.3352 C   0  0  0

+   -5.7131    0.1337    0.6424 C   0  0  0

+    3.9776   -2.0486   -0.0727 O   0  0  0

+    2.6283   -3.1584    1.4954 O   0  0  0

+    2.5753   -3.7040   -0.9695 O   0  0  0

+    3.7202    4.3466   -0.1315 C   0  0  0

+    2.0674    4.3291    1.7421 C   0  0  0

+    2.9357    5.2191    0.8505 C   0  0  0

+    2.6155   -0.0452    0.0000 H   0  0  0

+    0.0835    2.4385    0.0000 H   0  0  0

+   -1.2132   -3.6825    0.0000 H   0  0  0

+    0.4979   -4.0508    0.0000 H   0  0  0

+    2.5565    1.9162    0.0000 H   0  0  0

+   -3.8872    2.7728    0.0000 H   0  0  0

+   -5.0123   -1.8229    0.0000 H   0  0  0

+    2.5451    4.5431    0.0000 H   0  0  0

+    1.7744    3.8391    0.0000 H   0  0  0

+    0.4401    4.3080    0.0000 H   0  0  0

+    0.3280    2.8716    0.0000 H   0  0  0

+   -6.1420    2.1481    0.0000 H   0  0  0

+   -6.6851   -0.1427    0.0000 H   0  0  0

+    4.8548   -1.5470    0.0000 H   0  0  0

+    4.3706    3.5732    0.0000 H   0  0  0

+    4.4827    5.0097    0.0000 H   0  0  0

+    2.2656    3.3382    0.0000 H   0  0  0

+    3.0364    4.0423    0.0000 H   0  0  0

+    3.6722    5.9110    0.0000 H   0  0  0

+    2.2280    5.9404    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 11 17  1  0

+ 13 18  1  0

+ 15 19  1  0

+ 15 20  1  0

+ 16 21  2  0

+ 17 22  2  0

+ 18 23  1  0

+ 18 24  2  0

+ 18 25  2  0

+ 19 26  1  0

+ 20 27  1  0

+ 26 28  1  0

+  7 13  2  0

+  9 11  2  0

+ 21 22  1  0

+ 27 28  1  0

+  7 29  1  0

+  8 30  1  0

+ 14 31  1  0

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+ 21 40  1  0

+ 22 41  1  0

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+ 26 43  1  0

+ 26 44  1  0

+ 27 45  1  0

+ 27 46  1  0

+ 28 47  1  0

+ 28 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+79-15-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    1.6952    0.0267   -0.0012 C   0  0  0

+    0.5400    0.9946    0.0017 C   0  0  0

+    2.9613    0.4886   -0.0005 N   0  0  0

+    1.4854   -1.1678    0.0009 O   0  0  0

+   -1.1527   -0.0053   -0.0002 Br  0  0  0

+    1.3159    1.7322    0.0000 H   0  0  0

+   -0.1052    1.8489    0.0000 H   0  0  0

+    3.7819   -0.1989    0.0000 H   0  0  0

+    3.1464    1.5430    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+446-86-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -1.2646    0.2333   -0.0212 C   0  0  0

+   -2.5046   -0.3908    0.2436 C   0  0  0

+    0.2062   -0.2962    0.7918 S   0  0  0

+   -1.2363    1.2304   -0.9072 N   0  0  0

+   -3.6474    0.0843   -0.4446 C   0  0  0

+   -2.9090   -1.3910    1.0375 N   0  0  0

+    1.6963    0.4759    0.4540 C   0  0  0

+   -2.3289    1.6276   -1.5219 C   0  0  0

+   -4.6969   -0.6868   -0.0044 N   0  0  0

+   -3.5124    1.0824   -1.2995 N   0  0  0

+   -4.1961   -1.5717    0.8981 C   0  0  0

+    2.9263   -0.1377   -0.0930 C   0  0  0

+    2.0115    1.8084    0.6266 N   0  0  0

+    3.8117    0.8310   -0.1844 N   0  0  0

+    3.1223   -1.5607   -0.4635 N   0  3  0

+    3.2883    1.9738    0.2336 C   0  0  0

+    1.1206    2.8509    1.1422 C   0  0  0

+    4.1946   -1.9328   -0.9056 O   0  0  0

+    2.0629   -2.4865   -0.3033 O   0  5  0

+   -2.3694    2.6035    0.0000 H   0  0  0

+   -5.6520   -0.4822    0.0000 H   0  0  0

+   -4.6281   -2.4477    0.0000 H   0  0  0

+    3.7619    2.8280    0.0000 H   0  0  0

+    1.8631    3.4855    0.0000 H   0  0  0

+    0.4860    3.5934    0.0000 H   0  0  0

+    0.3781    2.2163    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  1  0

+  6 11  2  0

+  7 12  2  0

+  7 13  1  0

+ 12 14  1  0

+ 12 15  1  0

+ 13 16  1  0

+ 13 17  1  0

+ 15 18  2  0

+ 15 19  1  0

+  8 10  2  0

+  9 11  1  0

+ 14 16  2  0

+  8 20  1  0

+  9 21  1  0

+ 11 22  1  0

+ 16 23  1  0

+ 17 24  1  0

+ 17 25  1  0

+ 17 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+30269-02-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.0327   -0.7603    0.0121 C   0  0  0

+   -1.3684   -0.3079   -0.0057 C   0  0  0

+    1.0996    0.2567    0.0024 C   0  0  0

+    0.3144   -2.0413    0.0415 C   0  0  0

+   -1.6386    1.1409   -0.0324 C   0  0  0

+   -2.3465   -1.1822    0.0027 C   0  0  0

+    2.3564   -0.1302    0.0182 C   0  0  0

+    0.7374    1.6817   -0.0253 C   0  0  0

+   -0.7802   -3.0265    0.0568 C   0  0  0

+    1.7229   -2.4712    0.0590 C   0  0  0

+   -0.5111    2.0849   -0.0412 C   0  0  0

+   -2.8844    1.5621   -0.0484 C   0  0  0

+   -2.0354   -2.6214    0.0303 C   0  0  0

+   -3.7404   -0.7072   -0.0153 C   0  0  0

+    2.6815   -1.5676    0.0453 C   0  0  0

+    3.3504    0.7906    0.0092 N   0  3  0

+   -3.9891    0.5863   -0.0395 C   0  0  0

+   -3.1517    2.8902   -0.0726 N   0  0  0

+    4.2086    0.7519   -0.8543 O   0  0  0

+    3.3857    1.6570    0.8645 O   0  5  0

+    1.4784    2.3771    0.0000 H   0  0  0

+   -0.5680   -4.0203    0.0000 H   0  0  0

+    1.9544   -3.4607    0.0000 H   0  0  0

+   -0.7054    3.0824    0.0000 H   0  0  0

+   -2.7888   -3.3034    0.0000 H   0  0  0

+   -4.5070   -1.3743    0.0000 H   0  0  0

+    3.6535   -1.8643    0.0000 H   0  0  0

+   -4.9509    0.9143    0.0000 H   0  0  0

+   -2.3892    3.5620    0.0000 H   0  0  0

+   -4.1147    3.2147    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

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+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

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+  7 15  1  0

+  7 16  1  0

+ 12 17  1  0

+ 12 18  1  0

+ 16 19  2  0

+ 16 20  1  0

+  8 11  2  0

+  9 13  2  0

+ 10 15  2  0

+ 14 17  2  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 18 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+134-32-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.4009    0.9238   -0.0026 C   0  0  0

+   -0.0142   -0.4391   -0.0010 C   0  0  0

+    0.5868    1.9232   -0.0018 C   0  0  0

+   -1.7680    1.2514    0.0010 C   0  0  0

+    1.3584   -0.7680    0.0007 C   0  0  0

+   -1.0022   -1.4360   -0.0018 C   0  0  0

+    1.9040    1.5775    0.0004 C   0  0  0

+   -2.6985    0.2582    0.0060 C   0  0  0

+    2.2964    0.2426    0.0010 C   0  0  0

+    1.7617   -2.1015    0.0018 N   0  0  0

+   -2.3170   -1.0820   -0.0039 C   0  0  0

+    0.3108    2.9311    0.0000 H   0  0  0

+   -2.0682    2.2523    0.0000 H   0  0  0

+   -0.7301   -2.4449    0.0000 H   0  0  0

+    2.6320    2.3271    0.0000 H   0  0  0

+   -3.7141    0.5043    0.0000 H   0  0  0

+    3.3136    0.0032    0.0000 H   0  0  0

+    1.0467   -2.8636    0.0000 H   0  0  0

+    2.7792   -2.3396    0.0000 H   0  0  0

+   -3.0506   -1.8262    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+  7  9  2  0

+  8 11  1  0

+  3 12  1  0

+  4 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+21232-47-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    1.8775    1.0081    0.1048 C   0  0  0

+    0.4959    1.1999    0.1891 N   0  0  0

+    2.4031   -0.2771    0.1143 C   0  0  0

+    2.7272    2.1028    0.0055 C   0  0  0

+   -0.3686    0.0988    0.1363 N   0  3  0

+    3.7703   -0.4637    0.0308 C   0  0  0

+    4.0923    1.9110   -0.0777 C   0  0  0

+   -1.6729    0.2864    0.0859 C   0  0  0

+    0.0844   -1.0318    0.1370 O   0  5  0

+    4.6147    0.6298   -0.0623 C   0  0  0

+    4.4290   -2.0699    0.0432 Cl  0  0  0

+   -2.6006   -0.8609    0.0298 C   0  0  0

+   -2.2428    1.6509    0.0903 C   0  0  0

+    6.3313    0.3927   -0.1670 Cl  0  0  0

+   -3.9343   -0.6261   -0.0206 C   0  0  0

+   -3.5883    1.8020    0.0378 C   0  0  0

+   -4.4361    0.6871   -0.0205 C   0  0  0

+   -5.0378   -1.9647   -0.0869 Cl  0  0  0

+   -6.1531    0.9347   -0.0874 Cl  0  0  0

+    1.7639   -1.1022    0.0000 H   0  0  0

+    2.3346    3.0699    0.0000 H   0  0  0

+    4.7336    2.7345    0.0000 H   0  0  0

+   -2.2346   -1.8384    0.0000 H   0  0  0

+   -1.6165    2.4859    0.0000 H   0  0  0

+   -3.9990    2.7616    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  5  9  1  0

+  6 10  2  0

+  6 11  1  0

+  8 12  1  0

+  8 13  2  0

+ 10 14  1  0

+ 12 15  2  0

+ 13 16  1  0

+ 15 17  1  0

+ 15 18  1  0

+ 17 19  1  0

+  7 10  1  0

+ 16 17  2  0

+  3 20  1  0

+  4 21  1  0

+  7 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+354-33-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.6060    0.0000    0.0157 C   0  0  0

+   -0.8420    0.0000    0.5098 C   0  0  0

+    1.2603    1.1423    0.4892 F   0  0  0

+    1.2603   -1.1423    0.4893 F   0  0  0

+    0.6213    0.0000   -1.3832 F   0  0  0

+   -1.4964    1.1423    0.0362 F   0  0  0

+   -1.4964   -1.1423    0.0362 F   0  0  0

+   -1.8293    0.0000    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+49852-85-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -1.2878    0.2480    0.1609 C   0  0  0

+   -2.5678   -0.3203    0.0340 C   0  0  0

+   -1.1043    1.6198   -0.0877 C   0  0  0

+   -0.1566   -0.5920    0.5570 C   0  0  0

+   -3.6571    0.4981   -0.3433 C   0  0  0

+   -2.7600   -1.6979    0.2825 C   0  0  0

+    0.2390    2.1785    0.0533 C   0  0  0

+   -2.2041    2.4145   -0.4617 C   0  0  0

+    1.1040   -0.0323    0.6816 C   0  0  0

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+   -4.0421   -2.2342    0.1486 C   0  0  0

+    1.3125    1.3342    0.4330 C   0  0  0

+    0.4788    3.5377   -0.1830 C   0  0  0

+    2.2664   -0.9001    1.0901 C   0  0  0

+   -5.1011   -1.4245   -0.2215 C   0  0  0

+    2.6019    1.8877    0.5637 C   0  0  0

+    1.7395    4.0380   -0.0467 C   0  0  0

+    3.1158   -1.6555   -0.5140 Br  0  0  0

+    2.7977    3.2128    0.3261 C   0  0  0

+   -2.0937    3.4445    0.0000 H   0  0  0

+    0.4234   -2.6553    0.0000 H   0  0  0

+   -4.2623    2.5058    0.0000 H   0  0  0

+   -5.7603    0.5369    0.0000 H   0  0  0

+   -1.7515   -3.5636    0.0000 H   0  0  0

+   -4.1746   -3.2616    0.0000 H   0  0  0

+   -0.3242    4.1922    0.0000 H   0  0  0

+    3.2399   -0.5460    0.0000 H   0  0  0

+    2.4173    0.1248    0.0000 H   0  0  0

+   -6.0574   -1.8229    0.0000 H   0  0  0

+    3.4228    1.2558    0.0000 H   0  0  0

+    1.8864    5.0635    0.0000 H   0  0  0

+    3.7594    3.5979    0.0000 H   0  0  0

+  1  2  1  0

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+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 22 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67450-45-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 55 55                          1 V2000

+   -3.5291   -0.7434   -0.6533 N   0  0  0

+   -2.5323   -1.1508    0.3400 C   0  0  1

+   -4.6849   -0.0660   -0.2478 C   0  0  0

+   -3.3305   -1.0159   -1.9582 C   0  0  0

+   -2.5857   -2.6878    0.5245 C   0  0  1

+   -1.1109   -0.9244   -0.2320 C   0  0  0

+   -4.7782    1.3099   -0.4118 C   0  0  0

+   -5.7422   -0.7693    0.3137 C   0  0  0

+   -4.0078   -2.2038   -2.5915 C   0  0  0

+   -2.6066   -0.3050   -2.6229 O   0  0  0

+   -1.1690   -3.0601    1.0085 C   0  0  0

+   -3.5635   -3.0220    1.5686 N   0  0  0

+   -0.2313   -1.9389    0.5275 C   0  0  0

+   -5.9205    1.9762   -0.0105 C   0  0  0

+   -6.8820   -0.0990    0.7133 C   0  0  0

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+   -6.0384    3.6961   -0.2142 Cl  0  0  0

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+   -2.4185   -0.1655    0.0000 H   0  0  0

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+   -7.7265   -0.6192    0.0000 H   0  0  0

+   -3.8218   -3.2566    0.0000 H   0  0  0

+   -2.6468   -2.4906    0.0000 H   0  0  0

+   -3.4128   -1.3156    0.0000 H   0  0  0

+   -4.4833   -4.5245    0.0000 H   0  0  0

+   -3.4445   -5.4669    0.0000 H   0  0  0

+   -2.5021   -4.4281    0.0000 H   0  0  0

+   -2.3000   -3.0170    0.0000 H   0  0  0

+   -2.4695   -1.6247    0.0000 H   0  0  0

+   -3.8618   -1.7942    0.0000 H   0  0  0

+   11.8236   -1.2185    0.0000 H   0  0  0

+   10.2726    0.2010    0.0000 H   0  0  0

+   15.5097   -0.7727    0.0000 H   0  0  0

+    9.4050    3.0369    0.0000 H   0  0  0

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+ 22 52  1  0

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+ 26 54  1  0

+ 28 55  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+82617-23-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -1.0676    0.3371   -0.3850 C   0  0  0

+   -2.3523   -0.4899   -0.4658 C   0  0  0

+   -1.9954    0.2573    0.6989 O   0  0  0

+    0.0582   -0.5419   -0.1241 O   0  0  0

+    1.2990   -0.0315   -0.0119 C   0  0  0

+    2.3440   -0.8474    0.2304 N   0  0  0

+    1.4767    1.1649   -0.1290 O   0  0  0

+   -0.7846    1.2903    0.0000 H   0  0  0

+   -3.3410   -0.3843    0.0000 H   0  0  0

+   -2.1229   -1.4574    0.0000 H   0  0  0

+    2.2059   -1.8321    0.0000 H   0  0  0

+    3.2658   -0.4746    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  5  7  2  0

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+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  6 11  1  0

+  6 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+149996-82-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+   -0.3202    0.0097    0.2604 N   0  0  0

+   -1.7449    0.0231    0.6013 C   0  0  0

+    0.3491    1.1706    0.1160 C   0  0  0

+    0.2950   -1.1132    0.1038 N   0  0  0

+   -2.5763    0.0465   -0.6829 C   0  0  0

+    1.5241    1.1596   -0.1651 O   0  0  0

+    1.4796   -1.1243   -0.1796 O   0  0  0

+   -2.2245   -0.7671    0.0000 H   0  0  0

+   -1.2953   -0.7846    0.0000 H   0  0  0

+   -0.1096    1.9732    0.0000 H   0  0  0

+   -2.5503    0.9705    0.0000 H   0  0  0

+   -3.5003    0.0725    0.0000 H   0  0  0

+   -2.6023   -0.8775    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

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+  2  9  1  0

+  3 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+115044-41-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.2058   -0.1705   -0.0830 C   0  0  0

+   -1.2019   -0.1165   -0.0210 C   0  0  0

+    0.9362    1.0054   -0.0641 C   0  0  0

+    1.1046   -1.2293   -0.1718 N   0  0  0

+   -1.8449    1.1450    0.0600 C   0  0  0

+   -1.9372   -1.2321   -0.0376 N   0  0  0

+    2.2870    0.6635   -0.1367 N   0  0  0

+    0.2861    2.2424    0.0173 C   0  0  0

+    2.3781   -0.7083   -0.2016 C   0  0  0

+   -1.0698    2.3183    0.0765 C   0  0  0

+   -3.1799    1.2017    0.1191 N   0  0  0

+   -3.2474   -1.1503    0.0211 C   0  0  0

+    3.4123    1.6015   -0.1450 C   0  0  0

+    3.4826   -1.3968   -0.2816 N   0  0  0

+   -3.8808    0.0906    0.1016 C   0  0  0

+   -4.0747   -2.4098    0.0017 C   0  0  0

+    4.5421   -1.1431    0.6230 O   0  0  0

+    0.8585   -2.2379    0.0000 H   0  0  0

+    0.8476    3.1157    0.0000 H   0  0  0

+   -1.5359    3.2460    0.0000 H   0  0  0

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+    4.2098    2.2662    0.0000 H   0  0  0

+    2.7476    2.3990    0.0000 H   0  0  0

+   -4.9179    0.1377    0.0000 H   0  0  0

+   -4.9425   -1.8398    0.0000 H   0  0  0

+   -4.6447   -3.2776    0.0000 H   0  0  0

+   -3.2069   -2.9798    0.0000 H   0  0  0

+    5.5518   -0.9013    0.0000 H   0  0  0

+  1  2  1  0

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+ 13 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4130-42-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 43                          1 V2000

+   -2.5061   -0.8460    0.0179 C   0  0  0

+   -3.6683    0.1425   -0.0967 C   0  0  0

+   -2.5872   -1.5750    1.3606 C   0  0  0

+   -2.5884   -1.8642   -1.1211 C   0  0  0

+   -1.2005   -0.0985   -0.0698 C   0  0  0

+    0.0006   -0.7876    0.0116 C   0  0  0

+   -1.1988    1.2729   -0.2373 C   0  0  0

+    0.0016   -2.1373    0.1707 O   0  0  0

+    1.2011   -0.0966   -0.0700 C   0  0  0

+   -0.0014    1.9591   -0.3183 C   0  0  0

+    2.5078   -0.8421    0.0176 C   0  0  0

+    1.1974    1.2751   -0.2321 C   0  0  0

+   -0.0025    3.4550   -0.5009 C   0  0  0

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+    2.5909   -1.5695    1.3611 C   0  0  0

+    2.5907   -1.8616   -1.1202 C   0  0  0

+   -0.0061    4.1360    0.8692 C   0  0  0

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+   -3.6201   -1.7808    0.0000 H   0  0  0

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+   -1.5567   -1.9476    0.0000 H   0  0  0

+   -2.0940    1.7924    0.0000 H   0  0  0

+    0.0024   -3.1724    0.0000 H   0  0  0

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+    0.8951    2.9395    0.0000 H   0  0  0

+    0.8919    3.9759    0.0000 H   0  0  0

+    4.3402   -0.6398    0.0000 H   0  0  0

+    4.4562    0.8194    0.0000 H   0  0  0

+    2.9970    0.9354    0.0000 H   0  0  0

+    1.5625   -1.6870    0.0000 H   0  0  0

+    2.7084   -2.5979    0.0000 H   0  0  0

+    3.6193   -1.4520    0.0000 H   0  0  0

+    1.5590   -1.9455    0.0000 H   0  0  0

+    2.6746   -2.8933    0.0000 H   0  0  0

+    3.6224   -1.7777    0.0000 H   0  0  0

+    1.0289    4.1415    0.0000 H   0  0  0

+   -0.0116    5.1711    0.0000 H   0  0  0

+   -1.0411    4.1305    0.0000 H   0  0  0

+  2  1  1  0

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+ 16 39  1  0

+ 16 40  1  0

+ 17 41  1  0

+ 17 42  1  0

+ 17 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97-23-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    1.1195    0.5107   -0.8746 C   0  0  0

+    0.0000    0.0000   -1.7446 C   0  0  0

+    1.1365    1.8385   -0.4739 C   0  0  0

+    2.1264   -0.3448   -0.4707 C   0  0  0

+   -1.1195   -0.5107   -0.8745 C   0  0  0

+    2.1680    2.3062    0.3275 C   0  0  0

+    0.1443    2.6804   -0.8663 O   0  0  0

+    3.1541    0.1235    0.3284 C   0  0  0

+   -1.1365   -1.8385   -0.4738 C   0  0  0

+   -2.1264    0.3448   -0.4707 C   0  0  0

+    3.1756    1.4492    0.7248 C   0  0  0

+    4.4179   -0.9535    0.8350 Cl  0  0  0

+   -2.1680   -2.3062    0.3276 C   0  0  0

+   -0.1443   -2.6805   -0.8662 O   0  0  0

+   -3.1541   -0.1234    0.3284 C   0  0  0

+   -3.1756   -1.4491    0.7249 C   0  0  0

+   -4.4179    0.9535    0.8350 Cl  0  0  0

+    0.0946    0.9864    0.0000 H   0  0  0

+   -0.8070    0.5751    0.0000 H   0  0  0

+    1.9897   -1.3263    0.0000 H   0  0  0

+    2.3058    3.2875    0.0000 H   0  0  0

+   -0.6113    3.3215    0.0000 H   0  0  0

+   -1.9897    1.3263    0.0000 H   0  0  0

+    4.0784    1.8577    0.0000 H   0  0  0

+   -2.3059   -3.2875    0.0000 H   0  0  0

+    0.6113   -3.3217    0.0000 H   0  0  0

+   -4.0784   -1.8576    0.0000 H   0  0  0

+  1  2  1  0

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+  4 20  1  0

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+  7 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+869-01-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+   -0.5732   -0.2842   -0.2761 N   0  0  0

+    0.7418   -0.2001   -0.9163 C   0  0  0

+   -1.2678    0.8404   -0.0131 C   0  0  0

+   -1.0686   -1.4350    0.0310 N   0  0  0

+    1.8273   -0.1101    0.1581 C   0  0  0

+   -2.3066    1.1899   -0.7975 N   0  0  0

+   -0.9576    1.5392    0.9311 O   0  0  0

+   -2.1815   -1.5079    0.5206 O   0  0  0

+    3.2006   -0.0223   -0.5105 C   0  0  0

+    4.2861    0.0676    0.5640 C   0  0  0

+    0.3754   -0.9520    0.0000 H   0  0  0

+    1.2141   -0.8904    0.0000 H   0  0  0

+    2.1937    0.6418    0.0000 H   0  0  0

+    1.3550    0.5802    0.0000 H   0  0  0

+   -2.4720    2.0098    0.0000 H   0  0  0

+   -2.9340    0.6367    0.0000 H   0  0  0

+    2.8341   -0.7742    0.0000 H   0  0  0

+    3.6729   -0.7127    0.0000 H   0  0  0

+    4.3551   -0.7660    0.0000 H   0  0  0

+    5.1197    0.1366    0.0000 H   0  0  0

+    4.2171    0.9012    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  1  0

+  9 10  1  0

+  2 11  1  0

+  2 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  9 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 10 20  1  0

+ 10 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+23702-49-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 28                          1 V2000

+    0.8384   -0.1265    0.0365 C   0  0  0

+   -0.5819   -0.4538    0.0257 C   0  0  0

+    1.2402    1.2130    0.1483 C   0  0  0

+    1.7764   -1.1754   -0.0609 C   0  0  0

+   -1.5192    0.6022    0.0302 C   0  0  0

+   -0.9917   -1.7985    0.0039 C   0  0  0

+    0.3048    2.1765    0.3472 O   0  0  0

+    2.5893    1.5023    0.0765 C   0  0  0

+    1.3131   -2.5114   -0.0971 C   0  0  0

+    3.1353   -0.8447   -0.1203 C   0  0  0

+   -0.9823    1.9735   -0.0349 C   0  0  0

+   -2.8690    0.2968    0.0777 C   0  0  0

+   -0.0059   -2.8114   -0.0621 C   0  0  0

+   -2.3651   -2.0706    0.0466 C   0  0  0

+    3.5170    0.4780   -0.0625 C   0  0  0

+   -1.6726    2.8971   -0.4205 O   0  0  0

+   -3.2725   -1.0327    0.0901 C   0  0  0

+    2.9100    2.4973    0.0000 H   0  0  0

+    2.0105   -3.2902    0.0000 H   0  0  0

+    3.8588   -1.5994    0.0000 H   0  0  0

+   -3.5811    1.0622    0.0000 H   0  0  0

+   -0.3025   -3.8139    0.0000 H   0  0  0

+   -2.7023   -3.0602    0.0000 H   0  0  0

+    4.5355    0.7138    0.0000 H   0  0  0

+   -4.2946   -1.2526    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  2  0

+  6 13  1  0

+  6 14  1  0

+  8 15  2  0

+ 11 16  2  0

+ 12 17  1  0

+  7 11  1  0

+  9 13  2  0

+ 10 15  1  0

+ 14 17  2  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 15 24  1  0

+ 17 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+39965-42-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+    4.8927    0.1577   -0.0368 C   0  0  0

+    3.5357    0.6971    0.0807 N   0  0  0

+    5.0141   -0.6385   -1.3377 C   0  0  0

+    5.9000    1.3093   -0.0478 C   0  0  0

+    5.1812   -0.7609    1.1522 C   0  0  0

+    2.4757   -0.1351    0.0617 C   0  0  0

+    1.1621    0.3920    0.0510 C   0  0  0

+    2.6482   -1.3406    0.0538 O   0  0  0

+    0.0955   -0.4455    0.0319 C   0  0  0

+   -1.2187    0.0819    0.0212 C   0  0  0

+   -2.3625   -0.6338    0.0022 O   0  0  0

+   -1.5582    1.4189    0.0343 C   0  0  0

+   -3.4109    0.2010   -0.0030 C   0  0  0

+   -2.9601    1.4750    0.0162 C   0  0  0

+   -4.8340   -0.2067   -0.0234 N   0  3  0

+   -5.7099    0.6396   -0.0264 O   0  0  0

+   -5.1287   -1.3884   -0.0371 O   0  5  0

+    3.3906    1.7002    0.0000 H   0  0  0

+    4.0121   -0.7913    0.0000 H   0  0  0

+    5.1669   -1.6405    0.0000 H   0  0  0

+    6.0161   -0.4857    0.0000 H   0  0  0

+    6.6629    0.6420    0.0000 H   0  0  0

+    6.5673    2.0722    0.0000 H   0  0  0

+    5.1371    1.9766    0.0000 H   0  0  0

+    4.2142   -1.0646    0.0000 H   0  0  0

+    5.4849   -1.7279    0.0000 H   0  0  0

+    6.1482   -0.4572    0.0000 H   0  0  0

+    1.0186    1.3953    0.0000 H   0  0  0

+    0.2390   -1.4489    0.0000 H   0  0  0

+   -0.9200    2.2063    0.0000 H   0  0  0

+   -3.5285    2.3142    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  6  7  1  0

+  6  8  2  0

+  7  9  2  0

+  9 10  1  0

+ 10 11  1  0

+ 10 12  2  0

+ 11 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 15 16  2  0

+ 15 17  1  0

+ 13 14  2  0

+  2 18  1  0

+  3 19  1  0

+  3 20  1  0

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+  4 22  1  0

+  4 23  1  0

+  4 24  1  0

+  5 25  1  0

+  5 26  1  0

+  5 27  1  0

+  7 28  1  0

+  9 29  1  0

+ 12 30  1  0

+ 14 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+15110-74-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    1.4617    0.4866   -0.0141 C   0  0  0

+    0.0250    0.1152   -0.0029 C   0  0  0

+    1.5821    1.8733   -0.0081 C   0  0  0

+    2.6143   -0.3013   -0.0234 C   0  0  0

+   -0.7522    1.2699    0.0102 C   0  0  0

+   -0.6015   -1.1325   -0.0042 C   0  0  0

+    0.1878    2.4504    0.0076 C   0  0  0

+    2.8288    2.4625   -0.0164 C   0  0  0

+    3.8570    0.2967   -0.0330 C   0  0  0

+    2.5025   -1.7773   -0.0225 N   0  3  0

+   -2.1283    1.1812    0.0223 C   0  0  0

+   -1.9784   -1.2117    0.0072 C   0  0  0

+    3.9667    1.6758   -0.0308 C   0  0  0

+    3.0908   -2.4321    0.8194 O   0  0  0

+    1.8223   -2.3371   -0.8636 O   0  5  0

+   -2.7425   -0.0585    0.0215 C   0  0  0

+   -4.2198   -0.1512    0.0351 N   0  3  0

+   -4.7616   -1.2420    0.0344 O   0  0  0

+   -4.8935    0.8635    0.0468 O   0  5  0

+   -0.0316   -1.9996    0.0000 H   0  0  0

+    0.6722    3.3680    0.0000 H   0  0  0

+   -0.6806    3.0183    0.0000 H   0  0  0

+    2.9135    3.4966    0.0000 H   0  0  0

+    4.7129   -0.2899    0.0000 H   0  0  0

+   -2.7035    2.0448    0.0000 H   0  0  0

+   -2.4428   -2.1395    0.0000 H   0  0  0

+    4.9040    2.1208    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  6 12  2  0

+  8 13  2  0

+ 10 14  2  0

+ 10 15  1  0

+ 11 16  2  0

+ 16 17  1  0

+ 17 18  2  0

+ 17 19  1  0

+  5  7  1  0

+  9 13  1  0

+ 12 16  1  0

+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+144-48-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    2.1151    0.0270   -0.0012 C   0  0  0

+    0.9931    1.0331    0.0018 C   0  0  0

+    3.3960    0.4461   -0.0007 N   0  0  0

+    1.8653   -1.1598    0.0010 O   0  0  0

+   -0.9043   -0.0033   -0.0001 I   0  0  0

+    1.7933    1.7442    0.0000 H   0  0  0

+    0.3770    1.9086    0.0000 H   0  0  0

+    4.1930   -0.2686    0.0000 H   0  0  0

+    3.6164    1.4937    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6804-07-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+   -2.5884    0.6560   -0.0022 C   0  0  0

+   -2.6837   -0.7531   -0.0015 C   0  0  0

+   -1.3804    1.2419   -0.0024 N   0  3  0

+   -3.7635    1.4256    0.0032 C   0  0  0

+   -1.5404   -1.5064   -0.0015 N   0  3  0

+   -3.9406   -1.3570   -0.0003 C   0  0  0

+   -0.2757    0.4970   -0.0015 C   0  0  0

+   -1.2942    2.4568   -0.0030 O   0  5  0

+   -4.9767    0.8049    0.0090 C   0  0  0

+   -0.3532   -0.8956   -0.0021 C   0  0  0

+   -1.6165   -2.9204   -0.0012 O   0  5  0

+   -5.0659   -0.5835    0.0001 C   0  0  0

+    1.0441    1.1526   -0.0012 C   0  0  0

+    2.1254    0.4345   -0.0003 N   0  0  0

+    3.3801    1.0578    0.0000 N   0  0  0

+    4.5029    0.3122    0.0009 C   0  0  0

+    4.4186   -1.0320    0.0016 O   0  0  0

+    5.5912    0.8528    0.0011 O   0  0  0

+    5.6282   -1.8352    0.0026 C   0  0  0

+   -3.7087    2.4496    0.0000 H   0  0  0

+   -4.0196   -2.3794    0.0000 H   0  0  0

+   -5.8339    1.3678    0.0000 H   0  0  0

+    0.5071   -1.4538    0.0000 H   0  0  0

+   -5.9883   -1.0316    0.0000 H   0  0  0

+    1.1082    2.1761    0.0000 H   0  0  0

+    3.4442    2.0813    0.0000 H   0  0  0

+    5.0609   -2.6895    0.0000 H   0  0  0

+    6.4825   -2.4025    0.0000 H   0  0  0

+    6.1955   -0.9809    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 17 19  1  0

+  7 10  1  0

+  9 12  1  0

+  4 20  1  0

+  6 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 15 26  1  0

+ 19 27  1  0

+ 19 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7327-87-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+   -4.6956   -0.9834    0.1011 C   0  0  0

+   -5.7083   -0.0890   -0.3297 C   0  0  0

+   -3.5404   -0.4292    0.6996 C   0  0  0

+   -4.8665   -2.3595   -0.0818 C   0  0  0

+   -5.4914    1.2942   -0.1304 C   0  0  0

+   -6.8673   -0.5946   -0.9273 C   0  0  0

+   -3.4554    0.8805    0.8300 N   0  0  0

+   -2.5118   -1.2511    1.1436 N   0  0  0

+   -6.0065   -2.8199   -0.6727 C   0  0  0

+   -4.3699    1.6883    0.4409 N   0  0  0

+   -6.4444    2.2230   -0.5304 N   0  0  0

+   -7.0054   -1.9423   -1.0864 C   0  0  0

+   -1.4008   -0.7040    1.7202 N   0  0  0

+   -6.2236    3.5565   -0.3325 N   0  0  0

+    9.0818   -0.0244   -0.1800 S   0  0  0

+    7.9950    0.9355   -0.6424 O   0  0  0

+   10.2023    0.8121    0.4208 O   0  0  0

+    8.5192   -0.7516    0.9035 O   0  0  0

+    9.6199   -0.5974   -1.3638 O   0  0  0

+   -4.0835   -2.9612    0.0000 H   0  0  0

+   -7.6648   -0.0122    0.0000 H   0  0  0

+   -2.6185   -2.2328    0.0000 H   0  0  0

+   -6.1721   -3.7934    0.0000 H   0  0  0

+   -7.3827    1.9151    0.0000 H   0  0  0

+   -7.9246   -2.3030    0.0000 H   0  0  0

+   -0.5801   -1.2531    0.0000 H   0  0  0

+   -1.3357    0.2813    0.0000 H   0  0  0

+   -5.2993    3.9039    0.0000 H   0  0  0

+   -6.9866    4.1833    0.0000 H   0  0  0

+    7.2549    1.5892    0.0000 H   0  0  0

+   10.9936    1.4028    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 14  1  0

+ 15 16  1  0

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+  7 10  2  0

+  9 12  1  0

+  4 20  1  0

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+  8 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64224-21-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -0.2784   -0.3190    0.0355 C   0  0  0

+   -1.7260   -0.0136    0.0290 C   0  0  0

+    0.7268    0.5929   -0.0485 C   0  0  0

+    0.4475   -1.9540    0.1632 S   0  0  0

+   -2.5183   -0.3994   -1.0532 C   0  0  0

+   -2.2782    0.6252    1.0575 N   0  0  0

+    2.1014    0.4242   -0.0515 C   0  0  0

+    0.2691    2.0247   -0.1567 C   0  0  0

+    2.4461   -1.3311    0.0852 S   0  0  0

+   -3.8094   -0.1242   -1.0537 N   0  0  0

+   -3.5694    0.8954    1.0473 C   0  0  0

+    3.2677    1.6724   -0.1639 S   0  0  0

+   -4.3512    0.5153   -0.0317 C   0  0  0

+   -2.3936   -1.4201    0.0000 H   0  0  0

+    1.2486    2.3378    0.0000 H   0  0  0

+   -0.0440    3.0042    0.0000 H   0  0  0

+   -0.7104    1.7116    0.0000 H   0  0  0

+   -3.6957    1.9159    0.0000 H   0  0  0

+   -5.3574    0.7273    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+ 10 13  2  0

+  7  9  1  0

+ 11 13  1  0

+  5 14  1  0

+  8 15  1  0

+  8 16  1  0

+  8 17  1  0

+ 11 18  1  0

+ 13 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+92-87-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.7416   -0.0001   -0.0015 C   0  0  0

+   -0.7416    0.0001   -0.0015 C   0  0  0

+    1.4397    1.1346   -0.4115 C   0  0  0

+    1.4397   -1.1333    0.4140 C   0  0  0

+   -1.4397   -1.1346   -0.4115 C   0  0  0

+   -1.4397    1.1333    0.4140 C   0  0  0

+    2.8187    1.1322   -0.4107 C   0  0  0

+    2.8182   -1.1313    0.4132 C   0  0  0

+   -2.8187   -1.1322   -0.4107 C   0  0  0

+   -2.8182    1.1313    0.4132 C   0  0  0

+    3.5124   -0.0004   -0.0016 C   0  0  0

+   -3.5124    0.0004   -0.0016 C   0  0  0

+    4.9086   -0.0006   -0.0016 N   0  0  0

+   -4.9087    0.0006   -0.0016 N   0  0  0

+    0.9530    2.0072    0.0000 H   0  0  0

+    0.9531   -2.0060    0.0000 H   0  0  0

+   -0.9530   -2.0072    0.0000 H   0  0  0

+   -0.9531    2.0060    0.0000 H   0  0  0

+    3.3078    2.0035    0.0000 H   0  0  0

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+    5.4081   -0.8660    0.0000 H   0  0  0

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+   -5.4082    0.8660    0.0000 H   0  0  0

+   -5.4084   -0.8646    0.0000 H   0  0  0

+  1  2  1  0

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+  3  7  1  0

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+  6 10  2  0

+  7 11  2  0

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+ 10 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1694-09-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 93 96                          1 V2000

+   -0.7754   -2.4487    0.8335 C   0  0  0

+   -2.0400   -1.7092    0.8520 C   0  0  0

+    0.3878   -1.8932    0.1376 C   0  0  0

+   -0.6723   -3.7411    1.5161 C   0  0  0

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+   -2.3155   -0.8105    1.8955 C   0  0  0

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+   -1.0402   -4.9212    0.8495 C   0  0  0

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+   -3.4943   -0.1249    1.9085 C   0  0  0

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+   -0.1168   -5.0089    3.4719 C   0  0  0

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+    9.5186   -0.0975   -2.5731 S   0  0  0

+   -9.8657    5.3107   -0.4781 O   0  0  0

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+   10.1832    1.0704   -2.1109 O   0  0  0

+   10.1208   -1.3731   -2.7445 O   0  0  0

+    8.9334    0.2691   -3.9294 O   0  0  0

+   14.2072   14.7671    7.1258 Na  0  3  0

+   -3.1338   -2.8051    0.0000 H   0  0  0

+   -1.5974   -0.2408    0.0000 H   0  0  0

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+ 43 91  1  0

+ 47 92  1  0

+ 50 93  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+634-67-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.7461   -1.9413    0.0023 Cl  0  0  0

+   -0.2609   -0.2744    0.0032 C   0  0  0

+    1.0821    0.0545    0.0008 C   0  0  0

+   -1.2194    0.7256    0.0007 C   0  0  0

+    2.2838   -1.1983   -0.0022 Cl  0  0  0

+    1.4687    1.3896    0.0011 C   0  0  0

+   -2.9050    0.3102   -0.0028 Cl  0  0  0

+   -0.8359    2.0546    0.0006 C   0  0  0

+    2.8258    1.7257   -0.0019 N   0  0  0

+    0.5048    2.3888    0.0039 C   0  0  0

+   -1.5590    2.8047    0.0000 H   0  0  0

+    3.5484    0.9751    0.0000 H   0  0  0

+    3.1145    2.7267    0.0000 H   0  0  0

+    0.7923    3.3902    0.0000 H   0  0  0

+  2  1  1  0

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+ 10  6  2  0

+  8 10  1  0

+  8 11  1  0

+  9 12  1  0

+  9 13  1  0

+ 10 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+81-15-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 36                          1 V2000

+   -0.9482    0.0004   -0.0108 C   0  0  0

+   -0.2574   -1.1971   -0.0023 C   0  0  0

+   -0.2568    1.1972   -0.0016 C   0  0  0

+   -2.4550    0.0010   -0.0364 C   0  0  0

+    1.1246   -1.1976    0.0154 C   0  0  0

+   -0.9979   -2.4788   -0.0126 N   0  3  0

+    1.1257    1.1967    0.0161 C   0  0  0

+   -0.9964    2.4793   -0.0112 N   0  3  0

+   -2.9894    0.0050    1.3972 C   0  0  0

+   -2.9522    1.2485   -0.7695 C   0  0  0

+   -2.9531   -1.2500   -0.7629 C   0  0  0

+    1.8163   -0.0005    0.0250 C   0  0  0

+    1.8776   -2.5030    0.0247 C   0  0  0

+   -1.0414   -3.1488   -1.0288 O   0  0  0

+   -1.5636   -2.8633    0.9952 O   0  5  0

+    1.8796    2.5015    0.0261 C   0  0  0

+   -1.5750    2.8561    0.9922 O   0  0  0

+   -1.0263    3.1575   -1.0224 O   0  5  0

+    3.2963   -0.0010    0.0444 N   0  3  0

+    3.9191   -0.0008   -1.0023 O   0  0  0

+    3.8914   -0.0017    1.1072 O   0  5  0

+   -2.9816    1.0416    0.0000 H   0  0  0

+   -4.0259    0.0128    0.0000 H   0  0  0

+   -2.9972   -1.0316    0.0000 H   0  0  0

+   -1.9893    1.6323    0.0000 H   0  0  0

+   -3.3360    2.2114    0.0000 H   0  0  0

+   -3.9151    0.8647    0.0000 H   0  0  0

+   -3.9161   -0.8666    0.0000 H   0  0  0

+   -3.3365   -2.2130    0.0000 H   0  0  0

+   -1.9901   -1.6334    0.0000 H   0  0  0

+    0.9797   -3.0209    0.0000 H   0  0  0

+    2.3955   -3.4009    0.0000 H   0  0  0

+    2.7755   -1.9851    0.0000 H   0  0  0

+    2.7771    1.9829    0.0000 H   0  0  0

+    2.3982    3.3990    0.0000 H   0  0  0

+    0.9821    3.0201    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+ 13 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+ 16 34  1  0

+ 16 35  1  0

+ 16 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+10595-95-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+   -0.0834   -0.2422    0.1981 N   0  0  0

+   -1.4427    0.0976    0.6260 C   0  0  0

+    0.8259    0.6716    0.1526 N   0  0  0

+    0.2447   -1.6211   -0.1723 C   0  0  0

+   -2.2741    0.5043   -0.5923 C   0  0  0

+    1.9560    0.3891   -0.2031 O   0  0  0

+   -2.2052   -0.4969    0.0000 H   0  0  0

+   -1.2424   -0.8483    0.0000 H   0  0  0

+   -0.6959   -1.8449    0.0000 H   0  0  0

+    0.4685   -2.5617    0.0000 H   0  0  0

+    1.1853   -1.3973    0.0000 H   0  0  0

+   -1.8493    1.3728    0.0000 H   0  0  0

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+   -2.6989   -0.3642    0.0000 H   0  0  0

+  1  2  1  0

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+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+69533-68-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.7414   -0.2712    0.0001 C   0  0  0

+   -0.7414   -0.2711    0.0012 C   0  0  0

+    1.4169    0.9332    0.1946 C   0  0  0

+    1.4557   -1.4480   -0.1967 C   0  0  0

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+   -1.4557   -1.4486    0.1941 C   0  0  0

+    2.7969    0.9508    0.1891 C   0  0  0

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+    2.8364   -1.4183   -0.1969 C   0  0  0

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+   -0.6392    2.2017   -0.4172 C   0  0  0

+   -2.8365   -1.4188    0.1949 C   0  0  0

+    3.5041   -0.2222   -0.0037 C   0  0  0

+   -3.5041   -0.2221    0.0048 C   0  0  0

+    4.9841   -0.1967   -0.0083 N   0  3  0

+   -4.9841   -0.1966    0.0092 N   0  3  0

+    5.6104   -1.2275   -0.1777 O   0  0  0

+    5.5756    0.8550    0.1574 O   0  5  0

+   -5.6105   -1.2272    0.1797 O   0  0  0

+   -5.5755    0.8550   -0.1577 O   0  5  0

+    0.9583   -2.3545    0.0000 H   0  0  0

+   -0.9582   -2.3550    0.0000 H   0  0  0

+    3.2996    1.8543    0.0000 H   0  0  0

+    1.6045    2.5726    0.0000 H   0  0  0

+    0.4507    3.2186    0.0000 H   0  0  0

+    3.3694   -2.3043    0.0000 H   0  0  0

+   -3.2994    1.8543    0.0000 H   0  0  0

+   -0.4509    3.2184    0.0000 H   0  0  0

+   -1.6045    2.5723    0.0000 H   0  0  0

+   -3.3697   -2.3047    0.0000 H   0  0  0

+  1  2  1  0

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+  8 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+38246-95-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -1.0535   -0.4442    0.0026 C   0  0  0

+   -0.2846   -1.5983    0.0010 C   0  0  0

+   -0.4391    0.7995    0.0031 C   0  0  0

+   -2.4106   -0.5318   -0.0018 O   0  0  0

+    1.0939   -1.5103   -0.0003 C   0  0  0

+    0.9389    0.8894    0.0018 C   0  0  0

+   -2.9109    0.8068    0.0014 C   0  0  0

+    1.7097   -0.2659    0.0000 C   0  0  0

+   -4.4407    0.7795   -0.0034 C   0  0  0

+    3.1062   -0.1758   -0.0017 N   0  0  0

+    3.7337    1.0935   -0.0013 O   0  0  0

+   -0.7466   -2.5315    0.0000 H   0  0  0

+   -1.0172    1.6656    0.0000 H   0  0  0

+    1.6711   -2.3770    0.0000 H   0  0  0

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+   -4.4593    1.8207    0.0000 H   0  0  0

+   -5.4819    0.7609    0.0000 H   0  0  0

+   -4.4221   -0.2617    0.0000 H   0  0  0

+    3.6839   -1.0422    0.0000 H   0  0  0

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+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57011-48-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.0383    0.0355   -0.1796 C   0  0  0

+   -1.1548    0.8342    0.3491 C   0  0  0

+    1.2406    0.2436    0.7435 C   0  0  0

+   -0.2976   -1.3529   -0.2186 O   0  0  0

+   -2.3060    0.6350   -0.5348 N   0  0  0

+    2.3830   -0.5212    0.2373 N   0  0  0

+   -3.2545    0.1881   -0.1301 N   0  3  0

+    3.3324    0.0088   -0.0476 N   0  3  0

+   -4.2031   -0.2589    0.2747 N   0  5  0

+    4.2817    0.5389   -0.3325 N   0  5  0

+    0.2203    0.8926    0.0000 H   0  0  0

+   -0.4909    1.4060    0.0000 H   0  0  0

+   -1.5290    1.6265    0.0000 H   0  0  0

+    1.9045    0.8154    0.0000 H   0  0  0

+    0.8664    1.0359    0.0000 H   0  0  0

+   -0.5036   -2.2046    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  3  1  0

+  7  5  2  0

+  8  6  2  0

+  9  7  2  0

+ 10  8  2  0

+  1 11  1  0

+  2 12  1  0

+  2 13  1  0

+  3 14  1  0

+  3 15  1  0

+  4 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+367-25-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.7849    0.6570    0.0020 C   0  0  0

+   -1.1412   -0.6870    0.0005 C   0  0  0

+    0.5505    1.0165    0.0020 C   0  0  0

+   -1.7420    1.6105   -0.0020 F   0  0  0

+   -0.1553   -1.6640   -0.0012 C   0  0  0

+   -2.4921   -1.0542    0.0010 N   0  0  0

+    1.5311    0.0390    0.0003 C   0  0  0

+    1.1775   -1.2997   -0.0012 C   0  0  0

+    2.8352    0.3920   -0.0002 F   0  0  0

+    0.8179    2.0199    0.0000 H   0  0  0

+   -0.4193   -2.6683    0.0000 H   0  0  0

+   -3.2290   -0.3226    0.0000 H   0  0  0

+   -2.7572   -2.0582    0.0000 H   0  0  0

+    1.9149   -2.0308    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  7  8  1  0

+  3 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+88193-04-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 44                          1 V2000

+    0.7315   -0.5256    0.0016 C   0  0  0

+   -0.7318   -0.5258    0.0012 C   0  0  0

+    1.7472    0.5209    0.0008 C   0  0  0

+    1.1327   -1.8645   -0.0036 C   0  0  0

+   -1.7474    0.5208    0.0002 C   0  0  0

+   -1.1334   -1.8646    0.0024 C   0  0  0

+    3.1123    0.1442    0.0017 C   0  0  0

+    1.4056    1.8780   -0.0013 C   0  0  0

+   -0.0004   -2.6528   -0.0071 N   0  0  0

+    2.4985   -2.1823   -0.0040 C   0  0  0

+   -3.1126    0.1446    0.0005 C   0  0  0

+   -1.4047    1.8777    0.0001 C   0  0  0

+   -2.4992   -2.1820    0.0026 C   0  0  0

+    3.4543   -1.2219    0.0029 C   0  0  0

+    4.0994    1.1425    0.0010 C   0  0  0

+    2.3897    2.8220   -0.0024 C   0  0  0

+   -3.4549   -1.2214    0.0012 C   0  0  0

+   -4.0990    1.1436   -0.0004 C   0  0  0

+   -2.3882    2.8223    0.0002 C   0  0  0

+    4.9071   -1.6223    0.0039 C   0  0  0

+    3.7323    2.4545   -0.0006 C   0  0  0

+   -4.9078   -1.6214    0.0015 C   0  0  0

+   -3.7310    2.4553   -0.0015 C   0  0  0

+    0.3968    2.1679    0.0000 H   0  0  0

+   -0.0004   -3.7024    0.0000 H   0  0  0

+    2.7882   -3.1912    0.0000 H   0  0  0

+   -0.3957    2.1669    0.0000 H   0  0  0

+   -2.7891   -3.1908    0.0000 H   0  0  0

+    5.1155    0.8793    0.0000 H   0  0  0

+    2.1313    3.8393    0.0000 H   0  0  0

+   -5.1153    0.8811    0.0000 H   0  0  0

+   -2.1293    3.8395    0.0000 H   0  0  0

+    4.6282   -2.6342    0.0000 H   0  0  0

+    5.9190   -1.9012    0.0000 H   0  0  0

+    5.1860   -0.6104    0.0000 H   0  0  0

+    4.4724    3.1988    0.0000 H   0  0  0

+   -5.1864   -0.6094    0.0000 H   0  0  0

+   -5.9198   -1.9000    0.0000 H   0  0  0

+   -4.6292   -2.6334    0.0000 H   0  0  0

+   -4.4707    3.2000    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  2  0

+ 11 17  1  0

+ 11 18  1  0

+ 12 19  2  0

+ 14 20  1  0

+ 15 21  2  0

+ 17 22  1  0

+ 18 23  2  0

+  6  9  1  0

+ 10 14  2  0

+ 13 17  2  0

+ 16 21  1  0

+ 19 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+ 23 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1210-35-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+   -1.2905    0.5367    0.0818 C   0  0  0

+   -1.6244   -0.7608    0.3957 C   0  0  0

+    0.0104    1.0362    0.5649 C   0  0  0

+   -2.1529    1.3457   -0.6574 C   0  0  0

+   -0.6753   -1.6164    1.1758 C   0  0  0

+   -2.8429   -1.2728   -0.0182 C   0  0  0

+    1.2795    0.4295    0.1267 C   0  0  0

+    0.0362    1.9703    1.3422 O   0  0  0

+   -3.3658    0.8272   -1.0701 C   0  0  0

+    0.5273   -2.0435    0.3790 C   0  0  0

+   -3.7066   -0.4753   -0.7488 C   0  0  0

+    1.4849   -0.9351    0.0216 C   0  0  0

+    2.3153    1.3242   -0.1972 C   0  0  0

+    2.7260   -1.3810   -0.4403 C   0  0  0

+    3.5329    0.8619   -0.6375 C   0  0  0

+    3.7339   -0.5015   -0.7642 C   0  0  0

+   -1.9795    2.3278    0.0000 H   0  0  0

+   -1.5757   -2.0451    0.0000 H   0  0  0

+   -0.6239   -2.6123    0.0000 H   0  0  0

+   -3.0154   -2.2550    0.0000 H   0  0  0

+   -4.1212    1.4783    0.0000 H   0  0  0

+    0.0801   -2.9349    0.0000 H   0  0  0

+    1.3566   -2.5973    0.0000 H   0  0  0

+   -4.6637   -0.7554    0.0000 H   0  0  0

+    2.1419    2.3063    0.0000 H   0  0  0

+    2.9107   -2.3610    0.0000 H   0  0  0

+    4.3101    1.4868    0.0000 H   0  0  0

+    4.6695   -0.8467    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  7 13  2  0

+ 12 14  2  0

+ 13 15  1  0

+ 14 16  1  0

+  9 11  1  0

+ 10 12  1  0

+ 15 16  2  0

+  4 17  1  0

+  5 18  1  0

+  5 19  1  0

+  6 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95-63-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.7261    0.7740    0.0018 C   0  0  0

+   -1.1264   -0.5489    0.0005 C   0  0  0

+    0.6201    1.0889    0.0016 C   0  0  0

+   -1.7571    1.8731   -0.0029 C   0  0  0

+   -0.1805   -1.5573   -0.0010 C   0  0  0

+   -2.5938   -0.8922    0.0013 C   0  0  0

+    1.5656    0.0808    0.0001 C   0  0  0

+    1.1653   -1.2425   -0.0017 C   0  0  0

+    3.0330    0.4241    0.0003 C   0  0  0

+    0.9204    2.0814    0.0000 H   0  0  0

+   -1.0008    2.5825    0.0000 H   0  0  0

+   -2.4665    2.6294    0.0000 H   0  0  0

+   -2.5134    1.1637    0.0000 H   0  0  0

+   -0.4808   -2.5498    0.0000 H   0  0  0

+   -2.8300    0.1174    0.0000 H   0  0  0

+   -3.6034   -1.1284    0.0000 H   0  0  0

+   -2.3576   -1.9018    0.0000 H   0  0  0

+    1.8747   -1.9988    0.0000 H   0  0  0

+    3.2692   -0.5855    0.0000 H   0  0  0

+    4.0426    0.6603    0.0000 H   0  0  0

+    2.7968    1.4337    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  7  8  1  0

+  3 10  1  0

+  4 11  1  0

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+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+  6 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3077-85-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -0.2581    0.0087   -0.0025 C   0  0  0

+   -1.6589   -0.4517   -0.0013 C   0  0  0

+   -0.3003    1.4111   -0.0001 C   0  0  0

+    0.9678   -0.6517   -0.0004 C   0  0  0

+   -2.4569    0.7019    0.0018 C   0  0  0

+   -2.2541   -1.7111   -0.0033 C   0  0  0

+   -1.6256    1.8077    0.0025 N   0  0  0

+    0.8917    2.1287   -0.0006 C   0  0  0

+    2.1382    0.0766   -0.0019 C   0  0  0

+   -3.8426    0.5721    0.0032 C   0  0  0

+   -3.6279   -1.8192   -0.0022 C   0  0  0

+    2.0984    1.4622   -0.0034 C   0  0  0

+    3.4424   -0.6235    0.0009 N   0  3  0

+   -4.4182   -0.6800    0.0015 C   0  0  0

+    4.4779    0.0177   -0.0005 O   0  0  0

+    3.4800   -1.8410    0.0045 O   0  5  0

+    1.0003   -1.6909    0.0000 H   0  0  0

+   -1.6637   -2.5669    0.0000 H   0  0  0

+   -1.9504    2.7954    0.0000 H   0  0  0

+    0.8723    3.1683    0.0000 H   0  0  0

+   -4.4439    1.4203    0.0000 H   0  0  0

+   -4.0735   -2.7586    0.0000 H   0  0  0

+    2.9862    2.0034    0.0000 H   0  0  0

+   -5.4539   -0.7712    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  8 12  1  0

+  9 13  1  0

+ 10 14  2  0

+ 13 15  2  0

+ 13 16  1  0

+  5  7  1  0

+  9 12  2  0

+ 11 14  1  0

+  4 17  1  0

+  6 18  1  0

+  7 19  1  0

+  8 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 14 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+501-53-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.1257    0.9886    0.4007 C   0  0  0

+   -0.8773    0.0193   -0.0027 O   0  0  0

+    1.4999    0.4100    0.1824 C   0  0  0

+   -2.1822    0.3192    0.1037 C   0  0  0

+    2.3866    1.0382   -0.6717 C   0  0  0

+    1.8757   -0.7463    0.8407 C   0  0  0

+   -3.3813   -0.8397   -0.3786 Cl  0  0  0

+   -2.5226    1.3995    0.5367 O   0  0  0

+    3.6473    0.5073   -0.8720 C   0  0  0

+    3.1361   -1.2770    0.6405 C   0  0  0

+    4.0210   -0.6517   -0.2183 C   0  0  0

+    0.6361    1.8534    0.0000 H   0  0  0

+   -0.6628    1.6105    0.0000 H   0  0  0

+    2.2775    2.0364    0.0000 H   0  0  0

+    1.1363   -1.4258    0.0000 H   0  0  0

+    4.3875    1.1859    0.0000 H   0  0  0

+    3.2447   -2.2753    0.0000 H   0  0  0

+    4.9736   -0.9694    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

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+  8  4  2  0

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+ 11  9  2  0

+ 10 11  1  0

+  1 12  1  0

+  1 13  1  0

+  5 14  1  0

+  6 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+131-92-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 74 82                          1 V2000

+    1.8688    0.9497    0.0783 C   0  0  0

+    1.6766   -0.4450    0.1582 C   0  0  0

+    3.1685    1.4684    0.1313 C   0  0  0

+    0.6362    1.5513   -0.0503 N   0  0  0

+    0.2213   -0.6668    0.0740 C   0  0  0

+    2.7629   -1.3003    0.2887 C   0  0  0

+    4.2651    0.5955    0.2634 C   0  0  0

+    3.3879    2.9229    0.0486 C   0  0  0

+   -0.3650    0.6061   -0.0589 C   0  0  0

+   -0.5731   -1.8093    0.0955 C   0  0  0

+    4.0546   -0.7882    0.3417 C   0  0  0

+    5.6348    1.1354    0.3191 C   0  0  0

+    4.7614    3.4655    0.1041 C   0  0  0

+    2.4401    3.6758   -0.0655 O   0  0  0

+   -1.7587    0.7089   -0.1659 C   0  0  0

+   -1.9461   -1.7049   -0.0052 C   0  0  0

+    5.1392   -1.6499    0.4725 N   0  0  0

+    5.8567    2.5939    0.2363 C   0  0  0

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+    4.9787    4.8384    0.0265 C   0  0  0

+   -2.5478   -0.4546   -0.1448 C   0  0  0

+   -2.3943    2.0317   -0.2995 C   0  0  0

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+    6.2683    5.3363    0.0794 C   0  0  0

+   -4.0181   -0.3514   -0.2573 C   0  0  0

+   -3.8644    2.1348   -0.4118 C   0  0  0

+   -1.7106    3.0367   -0.3168 O   0  0  0

+    6.3834   -3.6504   -0.1931 C   0  0  0

+    4.5744   -2.7546   -1.3695 O   0  0  0

+    7.3458    4.4789    0.2102 C   0  0  0

+   -4.6544    0.9703   -0.3913 C   0  0  0

+   -4.7016   -1.3567   -0.2398 O   0  0  0

+   -4.4727    3.3788   -0.5385 C   0  0  0

+    6.5605   -4.6970   -1.0995 C   0  0  0

+    7.2309   -3.5405    0.9110 C   0  0  0

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+   -6.6338    2.3347   -0.6262 C   0  0  0

+   -6.8379   -0.0650   -0.4803 N   0  0  0

+    8.3999   -5.5068    0.2025 C   0  0  0

+   -7.8445   -0.1726    0.4094 C   0  0  0

+   -8.7653   -1.3271    0.3476 C   0  0  0

+   -7.9951    0.6799    1.2627 O   0  0  0

+   -9.8091   -1.4415    1.2677 C   0  0  0

+   -8.5987   -2.3047   -0.6346 C   0  0  0

+  -10.6650   -2.5212    1.2041 C   0  0  0

+   -9.4620   -3.3797   -0.6870 C   0  0  0

+  -10.4911   -3.4897    0.2311 C   0  0  0

+    0.4797    2.5780    0.0000 H   0  0  0

+    2.6131   -2.3280    0.0000 H   0  0  0

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+  -10.3114   -0.5325    0.0000 H   0  0  0

+   -7.5934   -2.5656    0.0000 H   0  0  0

+  -11.6722   -2.2680    0.0000 H   0  0  0

+   -8.9638   -4.2910    0.0000 H   0  0  0

+  -11.1141   -4.3207    0.0000 H   0  0  0

+  1  2  2  0

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+ 47 70  1  0

+ 48 71  1  0

+ 49 72  1  0

+ 50 73  1  0

+ 51 74  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+30517-66-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.2297   -0.1130   -0.0994 C   0  0  0

+   -1.5995   -0.0673    0.1432 C   0  0  0

+    0.4749    1.1013   -0.1328 C   0  0  0

+    0.3428   -1.3024   -0.3160 O   0  0  0

+   -2.6212   -1.1743    0.2811 C   0  0  0

+   -2.2659    1.1368    0.3034 C   0  0  0

+    1.9398    1.0494   -0.3099 C   0  0  0

+   -0.1909    2.3227    0.0142 C   0  0  0

+    1.6559   -1.3940   -0.0804 C   0  0  0

+   -3.8467   -0.4231    0.8771 C   0  0  0

+   -3.1320   -1.5613   -1.1295 C   0  0  0

+   -3.5963    0.9423    0.5049 O   0  0  0

+   -1.5533    2.3378    0.2359 C   0  0  0

+    2.5218   -0.2912   -0.0793 C   0  0  0

+    2.6074    2.0204   -0.6179 O   0  0  0

+    0.4999    3.4881   -0.0604 O   0  0  0

+    2.2003   -2.6546    0.1780 C   0  0  0

+   -5.0026   -0.8699    0.1553 O   0  0  0

+   -4.6272   -1.8402   -0.8336 C   0  0  0

+    3.8933   -0.4487    0.1388 C   0  0  0

+    3.5502   -2.8033    0.4081 C   0  0  0

+    4.4030   -1.7133    0.3859 C   0  0  0

+    4.7188    0.6276    0.1083 O   0  0  0

+   -1.9291   -1.9370    0.0000 H   0  0  0

+   -3.9398   -1.4487    0.0000 H   0  0  0

+   -3.3210   -2.5737    0.0000 H   0  0  0

+   -2.2559   -2.1026    0.0000 H   0  0  0

+   -2.0579    3.2355    0.0000 H   0  0  0

+    1.0250    4.3740    0.0000 H   0  0  0

+    1.5882   -3.4828    0.0000 H   0  0  0

+   -5.6087   -2.1520    0.0000 H   0  0  0

+   -4.3764   -2.8390    0.0000 H   0  0  0

+    3.9499   -3.7524    0.0000 H   0  0  0

+    5.4227   -1.8574    0.0000 H   0  0  0

+    5.3456    1.4448    0.0000 H   0  0  0

+  1  2  1  0

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+ 17 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+ 21 33  1  0

+ 22 34  1  0

+ 23 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+89911-79-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    0.5939   -0.7151   -0.6504 N   0  0  0

+   -0.7462   -0.4737   -1.1909 C   0  0  0

+    1.6956    0.1876   -0.9935 C   0  0  0

+    0.8027   -1.7194    0.1318 N   0  0  0

+   -1.6538    0.0637   -0.0826 C   0  0  0

+    2.1618    0.9241    0.2639 C   0  0  0

+    1.9169   -1.9200    0.5811 O   0  0  0

+   -2.9910    0.4994   -0.6850 C   0  0  0

+   -1.8797   -0.9614    0.8871 O   0  0  0

+    3.4438    1.6999   -0.0453 C   0  0  0

+    1.1448    1.8342    0.6875 O   0  0  0

+   -3.8388    1.0013    0.3501 O   0  0  0

+   -1.4316   -0.9749    0.0000 H   0  0  0

+   -0.5555   -1.3011    0.0000 H   0  0  0

+    1.9217   -0.6308    0.0000 H   0  0  0

+    2.5355    0.0629    0.0000 H   0  0  0

+   -1.3039    0.8373    0.0000 H   0  0  0

+    2.7561    0.3177    0.0000 H   0  0  0

+   -3.6985    0.0299    0.0000 H   0  0  0

+   -2.8764   -0.3419    0.0000 H   0  0  0

+   -2.0624   -1.7906    0.0000 H   0  0  0

+    3.8834    0.9735    0.0000 H   0  0  0

+    4.1702    2.1395    0.0000 H   0  0  0

+    3.0042    2.4263    0.0000 H   0  0  0

+    0.5121    2.4004    0.0000 H   0  0  0

+   -4.5694    1.4338    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  4  7  2  0

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+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+16045-92-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.4477   -0.0505    0.3892 C   0  0  0

+   -0.5853   -0.9589   -0.2807 C   0  0  0

+    1.8349   -0.5254    0.0412 C   0  0  0

+    0.2278    1.6415   -0.1936 Cl  0  0  0

+   -1.9726   -0.4841    0.0673 C   0  0  0

+    2.6789   -0.9029    1.0143 O   0  0  0

+    2.1875   -0.5662   -1.1138 O   0  0  0

+   -3.0445   -1.1341   -0.4124 O   0  0  0

+   -2.1199    0.4818    0.7781 O   0  0  0

+   -0.4750    0.2969    0.0000 H   0  0  0

+   -1.0606   -1.8227    0.0000 H   0  0  0

+    0.1837   -1.5760    0.0000 H   0  0  0

+    3.5789   -1.3055    0.0000 H   0  0  0

+   -3.8876   -1.6453    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  5  8  1  0

+  5  9  2  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  6 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2835-95-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.7452    0.6979    0.0019 C   0  0  0

+   -1.0987   -0.6440    0.0004 C   0  0  0

+    0.5925    1.0614    0.0018 C   0  0  0

+   -1.7098    1.6551   -0.0023 O   0  0  0

+   -0.1189   -1.6189   -0.0011 C   0  0  0

+   -2.5530   -1.0390    0.0010 C   0  0  0

+    1.5752    0.0813    0.0003 C   0  0  0

+    1.2151   -1.2610   -0.0012 C   0  0  0

+    2.9241    0.4435   -0.0002 N   0  0  0

+    0.8594    2.0673    0.0000 H   0  0  0

+   -2.4486    2.3882    0.0000 H   0  0  0

+   -0.3868   -2.6246    0.0000 H   0  0  0

+   -2.8258   -0.0346    0.0000 H   0  0  0

+   -3.5574   -1.3118    0.0000 H   0  0  0

+   -2.2802   -2.0434    0.0000 H   0  0  0

+    1.9510   -1.9969    0.0000 H   0  0  0

+    3.6604   -0.2920    0.0000 H   0  0  0

+    3.1929    1.4489    0.0000 H   0  0  0

+  1  2  2  0

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+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+591-12-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+    1.1520   -0.0774   -0.0019 C   0  0  0

+    0.0367   -0.8305   -0.0013 O   0  0  0

+    0.9042    1.2137   -0.0007 C   0  0  0

+    2.5438   -0.6554    0.0022 C   0  0  0

+   -1.0813   -0.0869    0.0004 C   0  0  0

+   -0.6057    1.3539    0.0009 C   0  0  0

+   -2.2234   -0.4814    0.0007 O   0  0  0

+    1.5824    1.9612    0.0000 H   0  0  0

+    2.1567   -1.5875    0.0000 H   0  0  0

+    3.4759   -1.0425    0.0000 H   0  0  0

+    2.9309    0.2767    0.0000 H   0  0  0

+   -0.4369    2.3490    0.0000 H   0  0  0

+   -1.5853    1.5972    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

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+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+  6 12  1  0

+  6 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+128714-76-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    0.1327    0.5709   -0.0014 C   0  0  0

+   -1.2410    0.8729    0.0130 C   0  0  0

+    1.0802    1.6226    0.0234 C   0  0  0

+    0.5526   -0.7790   -0.0346 C   0  0  0

+   -2.1934   -0.1740   -0.0117 C   0  0  0

+   -1.6683    2.2184    0.0525 C   0  0  0

+    2.5191    1.2946    0.0079 C   0  0  0

+    0.6448    2.9431    0.0622 C   0  0  0

+    1.9810   -1.0931   -0.0500 C   0  0  0

+   -0.4033   -1.8009   -0.0528 C   0  0  0

+   -3.6152    0.1692    0.0041 C   0  0  0

+   -1.7618   -1.5018   -0.0498 C   0  0  0

+   -0.7090    3.2446    0.0770 C   0  0  0

+   -3.0482    2.5094    0.0661 C   0  0  0

+    2.9309   -0.0613   -0.0312 C   0  0  0

+    3.4732    2.3018    0.0310 C   0  0  0

+    2.4259   -2.5054   -0.0842 N   0  3  0

+   -3.9907    1.4943    0.0423 C   0  0  0

+   -4.6416   -0.8978   -0.0204 N   0  3  0

+    4.3075   -0.3648   -0.0461 C   0  0  0

+    4.8253    1.9791    0.0156 C   0  0  0

+    2.6026   -3.0626   -1.1528 O   0  0  0

+    2.6458   -3.2080    1.1254 O   0  5  0

+   -5.6384   -0.7683   -0.7081 O   0  0  0

+   -4.4642   -2.0687    0.7559 O   0  5  0

+    5.2350    0.6573   -0.0225 C   0  0  0

+    1.3499    3.7220    0.0000 H   0  0  0

+   -0.0918   -2.8043    0.0000 H   0  0  0

+   -2.4676   -2.2801    0.0000 H   0  0  0

+   -1.0195    4.2483    0.0000 H   0  0  0

+   -3.3660    3.5108    0.0000 H   0  0  0

+    3.1737    3.3089    0.0000 H   0  0  0

+   -5.0122    1.7401    0.0000 H   0  0  0

+    4.6265   -1.3659    0.0000 H   0  0  0

+    5.5432    2.7462    0.0000 H   0  0  0

+    6.2608    0.4299    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 20  1  0

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+  8 13  2  0

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+ 14 31  1  0

+ 16 32  1  0

+ 18 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 26 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7203-90-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -0.3185   -0.3869    0.0045 C   0  0  0

+    0.5545   -1.4757    0.0035 C   0  0  0

+    0.1936    0.9110    0.0033 C   0  0  0

+   -1.6752   -0.5919    0.0010 N   0  0  0

+    1.9173   -1.2635    0.0012 C   0  0  0

+    1.5588    1.1110    0.0010 C   0  0  0

+   -2.4799    0.4163    0.0020 N   0  0  0

+    2.4199    0.0270    0.0000 C   0  0  0

+   -3.8652    0.2070   -0.0016 N   0  0  0

+    4.1364    0.2864   -0.0028 Cl  0  0  0

+   -4.3999   -1.1569   -0.0064 C   0  0  0

+   -4.7791    1.3520   -0.0005 C   0  0  0

+    0.1773   -2.4476    0.0000 H   0  0  0

+   -0.4540    1.7280    0.0000 H   0  0  0

+    2.5704   -2.0762    0.0000 H   0  0  0

+    1.9426    2.0803    0.0000 H   0  0  0

+   -5.3705   -0.7764    0.0000 H   0  0  0

+   -4.7804   -2.1275    0.0000 H   0  0  0

+   -3.4293   -1.5374    0.0000 H   0  0  0

+   -3.9643    2.0024    0.0000 H   0  0  0

+   -5.4295    2.1668    0.0000 H   0  0  0

+   -5.5939    0.7016    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

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+  6  8  2  0

+  2 13  1  0

+  3 14  1  0

+  5 15  1  0

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+ 11 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92758-43-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 38                          1 V2000

+   -0.0472   -0.3855   -0.0016 C   0  0  0

+   -1.4487   -0.2684   -0.0015 C   0  0  0

+    0.7511    0.7721    0.0000 C   0  0  0

+    0.5707   -1.7123    0.0026 C   0  0  0

+   -2.0374    1.0160   -0.0001 C   0  0  0

+   -2.2574   -1.4276   -0.0022 C   0  0  0

+    2.2045    0.6151   -0.0001 C   0  0  0

+    0.1408    2.0398    0.0014 C   0  0  0

+    1.9511   -1.8274    0.0021 C   0  0  0

+   -0.2944   -2.8922    0.0069 C   0  0  0

+   -1.2115    2.1595    0.0005 C   0  0  0

+   -3.4409    1.1210    0.0000 C   0  0  0

+   -1.6380   -2.7499   -0.0026 C   0  0  0

+   -3.6476   -1.2837   -0.0020 C   0  0  0

+    2.7686   -0.6854   -0.0019 C   0  0  0

+    3.0466    1.7337    0.0010 C   0  0  0

+   -4.2196   -0.0273   -0.0011 C   0  0  0

+   -4.0460    2.3734    0.0018 N   0  0  0

+    4.1713   -0.8202   -0.0025 C   0  0  0

+    4.3993    1.5647    0.0003 C   0  0  0

+    4.9587    0.2893   -0.0014 C   0  0  0

+    0.7408    2.9071    0.0000 H   0  0  0

+    2.3938   -2.7846    0.0000 H   0  0  0

+    0.1321   -3.8568    0.0000 H   0  0  0

+   -1.6497    3.1188    0.0000 H   0  0  0

+   -2.2500   -3.6088    0.0000 H   0  0  0

+   -4.2633   -2.1400    0.0000 H   0  0  0

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+   -5.2705    0.0615    0.0000 H   0  0  0

+   -3.4530    3.2455    0.0000 H   0  0  0

+   -5.0978    2.4509    0.0000 H   0  0  0

+    4.6099   -1.7793    0.0000 H   0  0  0

+    5.0299    2.4101    0.0000 H   0  0  0

+    6.0079    0.1820    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

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+ 12 18  1  0

+ 15 19  1  0

+ 16 20  2  0

+ 19 21  2  0

+  8 11  2  0

+  9 15  1  0

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+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+112022-10-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 42                          1 V2000

+   -1.0754    0.6658    0.0009 C   0  0  0

+   -2.0709    1.6360   -0.0595 C   0  0  0

+    0.2696    1.0512    0.0207 C   0  0  0

+   -1.4080   -0.6491    0.0461 O   0  0  0

+   -3.3800    1.2662   -0.0786 O   0  0  0

+   -1.7280    2.9766   -0.0997 C   0  0  0

+    0.6001    2.4096   -0.0204 C   0  0  0

+    1.3329    0.0306    0.0852 C   0  0  0

+   -2.7165   -1.0200    0.0324 C   0  0  0

+   -3.7135   -0.0518   -0.0385 C   0  0  0

+   -0.3962    3.3589   -0.0801 C   0  0  0

+    2.6272    0.4061    0.1041 N   0  0  0

+    1.0416   -1.1494    0.1213 O   0  0  0

+   -3.0588   -2.3613    0.0780 C   0  0  0

+   -5.0449   -0.4328   -0.0581 C   0  0  0

+    3.6830   -0.6074    0.1681 C   0  0  0

+   -4.3904   -2.7352    0.0634 C   0  0  0

+   -5.3805   -1.7740   -0.0177 C   0  0  0

+    5.0499    0.0800    0.1774 C   0  0  0

+    6.1087   -0.9363    0.2416 N   0  0  0

+    6.0524   -1.6848   -1.0211 C   0  0  0

+    7.3876   -0.2137    0.2473 C   0  0  0

+   -2.4726    3.6998    0.0000 H   0  0  0

+    1.5961    2.7019    0.0000 H   0  0  0

+   -0.1486    4.3670    0.0000 H   0  0  0

+    2.8752    1.4140    0.0000 H   0  0  0

+   -2.3161   -3.0865    0.0000 H   0  0  0

+   -5.7911    0.2888    0.0000 H   0  0  0

+    2.8841   -1.2702    0.0000 H   0  0  0

+    4.2512   -1.4761    0.0000 H   0  0  0

+   -4.6456   -3.7414    0.0000 H   0  0  0

+   -6.3788   -2.0584    0.0000 H   0  0  0

+    5.8488    0.7428    0.0000 H   0  0  0

+    4.4817    0.9487    0.0000 H   0  0  0

+    5.0173   -1.6069    0.0000 H   0  0  0

+    5.9745   -2.7199    0.0000 H   0  0  0

+    7.0875   -1.7627    0.0000 H   0  0  0

+    7.8982   -1.1174    0.0000 H   0  0  0

+    8.2913    0.2969    0.0000 H   0  0  0

+    6.8770    0.6900    0.0000 H   0  0  0

+  1  2  2  0

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+  7 11  1  0

+  9 10  2  0

+ 17 18  1  0

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+ 21 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+ 22 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4752-10-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+    0.7102   -0.5304    0.0016 C   0  0  0

+   -0.7102   -0.5304    0.0015 C   0  0  0

+    1.3642    0.7153    0.0003 C   0  0  0

+    1.4005   -1.7494   -0.0027 C   0  0  0

+   -1.3643    0.7153    0.0000 C   0  0  0

+   -1.4005   -1.7495    0.0032 C   0  0  0

+    0.6404    1.8136   -0.0010 N   0  0  0

+    3.0981    0.8014    0.0010 Cl  0  0  0

+    0.6968   -2.9165   -0.0070 C   0  0  0

+   -0.6404    1.8136   -0.0011 N   0  0  0

+   -3.0981    0.8014   -0.0008 Cl  0  0  0

+   -0.6967   -2.9166    0.0049 C   0  0  0

+    2.4511   -1.7638    0.0000 H   0  0  0

+   -2.4511   -1.7639    0.0000 H   0  0  0

+    1.2135   -3.8313    0.0000 H   0  0  0

+   -1.2133   -3.8315    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

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+  7 10  2  0

+  9 12  1  0

+  4 13  1  0

+  6 14  1  0

+  9 15  1  0

+ 12 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+20930-10-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 53                          1 V2000

+    1.3024    0.2391    0.2391 C   0  0  0

+    1.2723   -1.2354   -0.0707 C   0  0  0

+    2.5455    0.8515   -0.3533 C   0  0  0

+    0.1295    0.8775   -0.3310 O   0  0  0

+    1.3068    0.4340    1.6981 C   0  0  0

+    1.4849   -2.1576    0.9366 C   0  0  0

+    1.0262   -1.6658   -1.3614 C   0  0  0

+    2.4397    1.7989   -1.3547 C   0  0  0

+    3.7912    0.4702    0.1084 C   0  0  0

+   -1.1002    0.5226    0.0870 C   0  0  0

+    1.3103    0.5894    2.8617 C   0  0  0

+    1.4572   -3.5104    0.6524 C   0  0  0

+    0.9985   -3.0181   -1.6454 C   0  0  0

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+    4.9316    1.0320   -0.4350 C   0  0  0

+   -2.1910    1.0347   -0.5167 N   0  0  0

+   -1.2265   -0.2593    1.0084 O   0  0  0

+    1.3147    0.7843    4.3208 C   0  0  0

+    1.2170   -3.9405   -0.6390 C   0  0  0

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+   -2.1146    2.0002    0.0000 H   0  0  0

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+    0.3465    0.8062    0.0000 H   0  0  0

+    1.0834   -4.8997    0.0000 H   0  0  0

+    5.5721    2.5923    0.0000 H   0  0  0

+   -2.8720   -0.0631    0.0000 H   0  0  0

+   -3.6837    2.3177    0.0000 H   0  0  0

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+   -3.9297   -1.5520    0.0000 H   0  0  0

+   -3.0365   -0.7274    0.0000 H   0  0  0

+   -5.9659    2.3652    0.0000 H   0  0  0

+   -6.8591    1.5406    0.0000 H   0  0  0

+   -6.2119   -1.5045    0.0000 H   0  0  0

+   -4.9961   -1.8729    0.0000 H   0  0  0

+   -7.2021    0.6545    0.0000 H   0  0  0

+   -6.9904   -0.5762    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  1  5  1  0

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+ 25 48  1  0

+ 25 49  1  0

+ 26 50  1  0

+ 26 51  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+70249-46-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -0.2201    0.2729    0.0038 C   0  0  0

+    0.2734   -0.9224    0.0036 C   0  0  0

+    0.8396    1.2805    0.0010 C   0  0  0

+   -1.6360    0.6202    0.0008 C   0  0  0

+    1.7393   -0.7960    0.0007 C   0  0  0

+   -0.7010   -2.0302    0.0061 C   0  0  0

+    2.0786    0.4879   -0.0005 C   0  0  0

+    0.4696    2.5368    0.0003 C   0  0  0

+   -2.5030   -0.3637   -0.0020 C   0  0  0

+   -1.9525    2.0586    0.0008 C   0  0  0

+    2.7999   -1.8208   -0.0012 C   0  0  0

+   -1.9926   -1.7525    0.0086 C   0  0  0

+    3.4981    0.8742   -0.0026 C   0  0  0

+   -0.9515    2.9205    0.0023 C   0  0  0

+   -3.9842   -0.0865   -0.0046 C   0  0  0

+    4.0664   -1.4712   -0.0037 C   0  0  0

+    4.4380   -0.0458   -0.0035 C   0  0  0

+   -4.7003   -1.3231   -0.0074 O   0  0  0

+   -0.3573   -3.0716    0.0000 H   0  0  0

+    1.2362    3.3210    0.0000 H   0  0  0

+   -2.9929    2.4053    0.0000 H   0  0  0

+    2.5292   -2.8836    0.0000 H   0  0  0

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+   -4.9893    0.3523    0.0000 H   0  0  0

+    4.8474   -2.2411    0.0000 H   0  0  0

+    5.4948    0.2473    0.0000 H   0  0  0

+   -5.2499   -2.2722    0.0000 H   0  0  0

+  1  2  2  0

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+ 15 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+616-69-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    1.0169   -0.2627   -0.0050 C   0  0  0

+   -0.2405   -0.8359    0.0213 C   0  0  0

+    1.1488    1.1131   -0.0412 C   0  0  0

+    2.2223   -1.1215    0.0119 N   0  3  0

+   -1.3664   -0.0335    0.0114 C   0  0  0

+    0.0233    1.9152   -0.0511 C   0  0  0

+    2.5198    1.7381   -0.0693 C   0  0  0

+    2.4772   -1.8321   -0.9440 O   0  0  0

+    2.9593   -1.1177    0.9816 O   0  5  0

+   -1.2345    1.3418   -0.0248 C   0  0  0

+   -2.7129   -0.6474    0.0400 N   0  3  0

+    0.1671    3.4149   -0.0896 C   0  0  0

+   -3.7048    0.0595    0.0312 O   0  0  0

+   -2.8291   -1.8594    0.0722 O   0  5  0

+   -0.3396   -1.8677    0.0000 H   0  0  0

+    2.9498    0.7949    0.0000 H   0  0  0

+    3.4630    2.1681    0.0000 H   0  0  0

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+   -2.0785    1.9435    0.0000 H   0  0  0

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+  1  2  2  0

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+  7 17  1  0

+  7 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+114460-38-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+   -0.5089    0.5476   -0.0177 C   0  0  0

+   -1.4807   -0.4629   -0.0591 C   0  0  0

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+   -0.9300    1.8993    0.0192 C   0  0  0

+   -2.8076   -0.1193    0.2607 C   0  0  0

+   -1.5153   -1.7836   -0.4294 N   0  0  0

+    1.8217    1.3755   -0.2008 C   0  0  0

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+   -2.2694    2.2117    0.3150 C   0  0  0

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+   -2.7189   -2.3418   -0.0807 C   0  0  0

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+    1.3137    2.6836   -0.3694 C   0  0  0

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+    2.8279   -1.1574    0.3130 C   0  0  0

+    3.6949   -0.1020    0.0243 C   0  0  0

+    3.3339   -2.3867    0.5944 O   0  0  0

+    0.8350   -1.7747    0.0000 H   0  0  0

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+   -0.3361    3.9093    0.0000 H   0  0  0

+   -4.1822    1.4582    0.0000 H   0  0  0

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+   -2.9352   -3.3486    0.0000 H   0  0  0

+   -1.0784   -3.3638    0.0000 H   0  0  0

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+    4.7121   -0.2620    0.0000 H   0  0  0

+    3.7259   -3.3389    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 29  1  0

+ 16 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+19996-03-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.4857    1.2038    0.3393 C   0  0  0

+   -1.1727   -0.0014    0.4721 C   0  0  0

+    0.9540    1.2060    0.0601 C   0  0  0

+   -1.1539    2.4412    0.4633 C   0  0  0

+   -0.4832   -1.2055    0.3379 C   0  0  0

+   -2.6520   -0.0029    0.7594 C   0  0  0

+    1.6446    0.0017   -0.0739 C   0  0  0

+    1.6184    2.4444   -0.0682 C   0  0  0

+   -0.4543    3.5966    0.3283 C   0  0  0

+    0.9562   -1.2045    0.0588 C   0  0  0

+   -1.1479   -2.4441    0.4668 C   0  0  0

+   -3.5661   -0.0026   -0.7947 Cl  0  0  0

+    3.3490    0.0035   -0.4038 Cl  0  0  0

+    0.9165    3.5984    0.0684 C   0  0  0

+    1.6231   -2.4414   -0.0706 C   0  0  0

+   -0.4461   -3.5981    0.3307 C   0  0  0

+    0.9236   -3.5969    0.0651 C   0  0  0

+   -2.1948    2.4669    0.0000 H   0  0  0

+   -3.1725   -0.9047    0.0000 H   0  0  0

+   -2.1309   -0.9043    0.0000 H   0  0  0

+    2.6592    2.4725    0.0000 H   0  0  0

+   -0.9661    4.5033    0.0000 H   0  0  0

+   -2.1887   -2.4721    0.0000 H   0  0  0

+    1.4262    4.5063    0.0000 H   0  0  0

+    2.6640   -2.4674    0.0000 H   0  0  0

+   -0.9560   -4.5059    0.0000 H   0  0  0

+    1.4352   -4.5037    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  1  0

+  7 13  1  0

+  8 14  2  0

+ 10 15  1  0

+ 11 16  2  0

+ 15 17  2  0

+  7 10  1  0

+  9 14  1  0

+ 16 17  1  0

+  4 18  1  0

+  6 19  1  0

+  6 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 11 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+ 17 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+495-18-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.3109    0.0981   -0.0010 C   0  0  0

+   -1.1536    0.3005   -0.0002 C   0  0  0

+    1.1706    1.1979    0.0003 C   0  0  0

+    0.8399   -1.1933    0.0027 C   0  0  0

+   -1.9810   -0.7634   -0.0015 N   0  0  0

+   -1.6115    1.4265    0.0017 O   0  0  0

+    2.5360    1.0021   -0.0005 C   0  0  0

+    2.2076   -1.3753    0.0018 C   0  0  0

+   -3.3836   -0.5696   -0.0007 O   0  0  0

+    3.0540   -0.2810   -0.0027 C   0  0  0

+    0.7833    2.1606    0.0000 H   0  0  0

+    0.2060   -2.0149    0.0000 H   0  0  0

+   -1.5901   -1.7246    0.0000 H   0  0  0

+    3.1761    1.8188    0.0000 H   0  0  0

+    2.6022   -2.3350    0.0000 H   0  0  0

+   -4.4115   -0.4276    0.0000 H   0  0  0

+    4.0819   -0.4231    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+  8 10  2  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1671-82-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.0795    0.2520   -0.0391 C   0  0  0

+   -0.9547   -0.7620    0.1324 N   0  0  0

+    1.3957    0.1295   -0.0287 N   0  3  0

+   -0.7497    1.3569   -0.2212 N   0  0  0

+   -2.2128   -0.2286    0.0534 C   0  0  0

+   -0.6201   -2.1699    0.3605 C   0  0  0

+    1.9428   -0.7013   -0.7315 O   0  0  0

+    2.0624    0.8595    0.6828 O   0  5  0

+   -2.0633    1.0905   -0.1729 C   0  0  0

+   -3.0804   -0.7351    0.0000 H   0  0  0

+   -1.5975   -2.4022    0.0000 H   0  0  0

+   -0.3878   -3.1473    0.0000 H   0  0  0

+    0.3573   -1.9376    0.0000 H   0  0  0

+   -2.8040    1.7692    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5  9  2  0

+  5 10  1  0

+  6 11  1  0

+  6 12  1  0

+  6 13  1  0

+  9 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+123-91-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    0.7137   -1.1478    0.2744 C   0  0  0

+   -0.7137   -1.1478   -0.2744 C   0  0  0

+    1.4133    0.0000   -0.2080 O   0  0  0

+   -1.4133    0.0000    0.2080 O   0  0  0

+    0.7137    1.1478    0.2744 C   0  0  0

+   -0.7137    1.1478   -0.2744 C   0  0  0

+    0.5308   -2.1392    0.0000 H   0  0  0

+    1.6555   -1.5076    0.0000 H   0  0  0

+   -1.6555   -1.5076    0.0000 H   0  0  0

+   -0.5308   -2.1392    0.0000 H   0  0  0

+    1.6555    1.5076    0.0000 H   0  0  0

+    0.5308    2.1392    0.0000 H   0  0  0

+   -0.5308    2.1392    0.0000 H   0  0  0

+   -1.6555    1.5076    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  6  1  0

+  1  7  1  0

+  1  8  1  0

+  2  9  1  0

+  2 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+625-86-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    1.0966   -0.0768   -0.0018 C   0  0  0

+    0.0000   -0.8522   -0.0013 O   0  0  0

+    0.7069    1.2106   -0.0006 C   0  0  0

+    2.5219   -0.5662    0.0021 C   0  0  0

+   -1.0966   -0.0768    0.0003 C   0  0  0

+   -0.7069    1.2106    0.0008 C   0  0  0

+   -2.5220   -0.5662    0.0009 C   0  0  0

+    1.3081    2.0207    0.0000 H   0  0  0

+    2.1943   -1.5203    0.0000 H   0  0  0

+    3.4760   -0.8938    0.0000 H   0  0  0

+    2.8495    0.3879    0.0000 H   0  0  0

+   -1.3081    2.0207    0.0000 H   0  0  0

+   -2.8496    0.3879    0.0000 H   0  0  0

+   -3.4761   -0.8938    0.0000 H   0  0  0

+   -2.1944   -1.5203    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  5  6  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2381-16-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 36                          1 V2000

+   -0.6473   -0.0794   -0.0020 C   0  0  0

+   -2.0859   -0.3824   -0.0016 C   0  0  0

+   -0.2260    1.3226    0.0000 C   0  0  0

+    0.2935   -1.0956    0.0015 C   0  0  0

+   -3.0141    0.6797    0.0008 C   0  0  0

+   -2.5415   -1.7018   -0.0030 C   0  0  0

+    1.1263    1.6451    0.0001 C   0  0  0

+   -1.2425    2.3734    0.0023 C   0  0  0

+    1.6551   -0.7772    0.0010 C   0  0  0

+   -2.5529    2.0644    0.0022 C   0  0  0

+   -4.3856    0.3887    0.0012 C   0  0  0

+   -3.8945   -1.9552   -0.0020 C   0  0  0

+    2.0801    0.6244   -0.0017 C   0  0  0

+    2.6398   -1.7851    0.0051 C   0  0  0

+   -4.8078   -0.9087   -0.0006 C   0  0  0

+    3.4598    0.9143   -0.0016 C   0  0  0

+    3.9538   -1.4383    0.0050 C   0  0  0

+    4.3587   -0.1045   -0.0034 C   0  0  0

+    5.8313    0.2157   -0.0033 C   0  0  0

+   -0.0134   -2.0979    0.0000 H   0  0  0

+   -1.8568   -2.4956    0.0000 H   0  0  0

+    1.4286    2.6488    0.0000 H   0  0  0

+   -0.9476    3.3793    0.0000 H   0  0  0

+   -3.2601    2.8382    0.0000 H   0  0  0

+   -5.0867    1.1680    0.0000 H   0  0  0

+   -4.2382   -2.9455    0.0000 H   0  0  0

+    2.3607   -2.7955    0.0000 H   0  0  0

+   -5.8348   -1.1185    0.0000 H   0  0  0

+    3.7899    1.9092    0.0000 H   0  0  0

+    4.6813   -2.1930    0.0000 H   0  0  0

+    6.0540   -0.8086    0.0000 H   0  0  0

+    6.8556    0.4384    0.0000 H   0  0  0

+    5.6086    1.2400    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 11 15  2  0

+ 13 16  1  0

+ 14 17  2  0

+ 16 18  2  0

+ 18 19  1  0

+  8 10  2  0

+  9 13  2  0

+ 12 15  1  0

+ 17 18  1  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 19 31  1  0

+ 19 32  1  0

+ 19 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99026-65-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+   -0.4990   -0.1558    0.1343 C   0  0  0

+   -1.8675    0.3714    0.0027 C   0  0  0

+    0.5140    0.6634    0.2886 C   0  0  0

+   -0.3017   -1.6160    0.0944 C   0  0  0

+   -2.0851    1.6646    0.0391 C   0  0  0

+   -2.9756   -0.5854   -0.1689 C   0  0  0

+    1.8743    0.1142    0.4184 C   0  0  0

+    0.2750    2.1162    0.3290 C   0  0  0

+    0.9142   -2.1035    0.2107 C   0  0  0

+   -1.4670   -2.4968   -0.0748 C   0  0  0

+   -0.9512    2.5884    0.2129 C   0  0  0

+   -3.4620    2.1699   -0.0943 C   0  0  0

+   -2.6851   -2.0265   -0.2042 C   0  0  0

+   -4.2041   -0.1312   -0.2878 C   0  0  0

+    2.0585   -1.1896    0.3782 C   0  0  0

+    2.9317    0.9463    0.5779 N   0  0  0

+    1.1156   -3.4501    0.1768 O   0  0  0

+   -4.4571    1.3203   -0.2483 C   0  0  0

+    3.9762    0.8791   -0.2712 C   0  0  0

+    5.2070    1.7114   -0.0190 C   0  0  0

+    3.9257    0.1488   -1.2381 O   0  0  0

+    1.0959    2.7843    0.0000 H   0  0  0

+   -1.3200   -3.5449    0.0000 H   0  0  0

+   -1.1178    3.6336    0.0000 H   0  0  0

+   -3.6489    3.2116    0.0000 H   0  0  0

+   -3.4942   -2.7088    0.0000 H   0  0  0

+   -5.0172   -0.8086    0.0000 H   0  0  0

+    3.0420   -1.5805    0.0000 H   0  0  0

+    2.6177    1.9570    0.0000 H   0  0  0

+    1.2721   -4.4968    0.0000 H   0  0  0

+   -5.4528    1.6790    0.0000 H   0  0  0

+    5.7999    0.8347    0.0000 H   0  0  0

+    6.0837    2.3043    0.0000 H   0  0  0

+    4.6141    2.5881    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

+  7 16  1  0

+  9 17  1  0

+ 12 18  2  0

+ 16 19  1  0

+ 19 20  1  0

+ 19 21  2  0

+  8 11  2  0

+  9 15  1  0

+ 10 13  2  0

+ 14 18  1  0

+  8 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 20 32  1  0

+ 20 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91-22-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+    0.0184    0.7353   -0.0028 C   0  0  0

+   -0.0102   -0.6816   -0.0009 C   0  0  0

+    1.2530    1.4045   -0.0020 C   0  0  0

+   -1.1984    1.4423    0.0003 C   0  0  0

+    1.2046   -1.3896    0.0014 C   0  0  0

+   -1.1827   -1.3231   -0.0008 N   0  0  0

+    2.4084    0.6845    0.0007 C   0  0  0

+   -2.3608    0.7246    0.0050 C   0  0  0

+    2.3828   -0.7089    0.0018 C   0  0  0

+   -2.3182   -0.6676   -0.0025 C   0  0  0

+    1.2846    2.4487    0.0000 H   0  0  0

+   -1.2124    2.4868    0.0000 H   0  0  0

+    1.2026   -2.4342    0.0000 H   0  0  0

+    3.3264    1.1831    0.0000 H   0  0  0

+   -3.2808    1.2195    0.0000 H   0  0  0

+    3.2827   -1.2394    0.0000 H   0  0  0

+   -3.2148   -1.2037    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7  9  1  0

+  8 10  2  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+623-05-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -2.4470   -0.3515   -0.4399 C   0  0  0

+   -3.1222    0.3799    0.5854 O   0  0  0

+   -0.9575   -0.2045   -0.2639 C   0  0  0

+   -0.1733   -1.3239   -0.0565 C   0  0  0

+   -0.3768    1.0495   -0.3159 C   0  0  0

+    1.1925   -1.1918    0.1047 C   0  0  0

+    0.9882    1.1869   -0.1553 C   0  0  0

+    1.7768    0.0654    0.0582 C   0  0  0

+    3.1200    0.1980    0.2168 O   0  0  0

+   -3.3349   -0.8714    0.0000 H   0  0  0

+   -2.1291   -1.3301    0.0000 H   0  0  0

+   -3.8201    1.1359    0.0000 H   0  0  0

+   -0.6038   -2.2585    0.0000 H   0  0  0

+   -0.9736    1.8877    0.0000 H   0  0  0

+    1.7871   -2.0316    0.0000 H   0  0  0

+    1.4160    2.1227    0.0000 H   0  0  0

+    4.1439    0.2991    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  3  2  0

+  5  3  1  0

+  6  4  1  0

+  7  5  2  0

+  8  6  2  0

+  9  8  1  0

+  7  8  1  0

+  1 10  1  0

+  1 11  1  0

+  2 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1849-36-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -1.0468    0.0001   -0.0011 C   0  0  0

+   -2.5269    0.0000   -0.0007 N   0  3  0

+   -0.3571    1.1986    0.0007 C   0  0  0

+   -0.3569   -1.1988    0.0027 C   0  0  0

+   -3.1359   -1.0548   -0.0023 O   0  0  0

+   -3.1359    1.0549    0.0010 O   0  5  0

+    1.0239    1.2025    0.0009 C   0  0  0

+    1.0237   -1.2027    0.0029 C   0  0  0

+    1.7204    0.0001   -0.0007 C   0  0  0

+    3.4824    0.0001   -0.0011 S   0  0  0

+   -0.8776    2.0958    0.0000 H   0  0  0

+   -0.8774   -2.0960    0.0000 H   0  0  0

+    1.5406    2.1019    0.0000 H   0  0  0

+    1.5404   -2.1021    0.0000 H   0  0  0

+    4.5197    0.0001    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  7  9  2  0

+  9 10  1  0

+  8  9  1  0

+  3 11  1  0

+  4 12  1  0

+  7 13  1  0

+  8 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57-97-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+    0.4467    0.1124   -0.0388 C   0  0  0

+   -0.0329   -1.2781   -0.0194 C   0  0  0

+    1.8936    0.3335    0.0893 C   0  0  0

+   -0.4726    1.1359   -0.1817 C   0  0  0

+   -1.3906   -1.5544    0.0860 C   0  0  0

+    0.9347   -2.3626   -0.1740 C   0  0  0

+    2.7711   -0.7472   -0.1657 C   0  0  0

+    2.4559    1.5248    0.5444 C   0  0  0

+   -1.8462    0.8717   -0.0823 C   0  0  0

+   -0.0417    2.5356   -0.5464 C   0  0  0

+   -2.3160   -0.5074    0.0845 C   0  0  0

+   -1.8664   -2.9807    0.2057 C   0  0  0

+    2.2478   -2.1004   -0.3154 C   0  0  0

+    4.1542   -0.5298   -0.2132 C   0  0  0

+    3.8177    1.7239    0.4875 C   0  0  0

+   -2.8025    1.9031   -0.1560 C   0  0  0

+   -3.6983   -0.7398    0.2223 C   0  0  0

+    4.6635    0.7002    0.0824 C   0  0  0

+   -4.1260    1.6087   -0.0381 C   0  0  0

+   -4.5684    0.3036    0.1542 C   0  0  0

+    0.6024   -3.3565    0.0000 H   0  0  0

+    1.8322    2.3670    0.0000 H   0  0  0

+    0.9599    2.2272    0.0000 H   0  0  0

+    0.2667    3.5372    0.0000 H   0  0  0

+   -1.0433    2.8440    0.0000 H   0  0  0

+   -2.8606   -2.6491    0.0000 H   0  0  0

+   -2.1980   -3.9749    0.0000 H   0  0  0

+   -0.8722   -3.3123    0.0000 H   0  0  0

+    2.9225   -2.9023    0.0000 H   0  0  0

+    4.8026   -1.3532    0.0000 H   0  0  0

+    4.1943    2.7019    0.0000 H   0  0  0

+   -2.4906    2.9036    0.0000 H   0  0  0

+   -4.0622   -1.7226    0.0000 H   0  0  0

+    5.6999    0.8558    0.0000 H   0  0  0

+   -4.8260    2.3887    0.0000 H   0  0  0

+   -5.5987    0.1117    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  3  7  2  0

+  3  8  1  0

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+  5 11  1  0

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+ 14 18  2  0

+ 16 19  2  0

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+  7 13  1  0

+  9 11  2  0

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+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+70458-96-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 43                          1 V2000

+    0.3635   -0.3901    0.0961 C   0  0  0

+    0.9520    0.8829   -0.0180 C   0  0  0

+    1.1542   -1.5155    0.1976 N   0  0  0

+   -1.0219   -0.4991    0.0993 C   0  0  0

+    2.4210    0.9825   -0.0257 C   0  0  0

+    0.1517    2.0231   -0.1218 C   0  0  0

+    2.4927   -1.4638    0.1936 C   0  0  0

+    0.5028   -2.8224    0.3153 C   0  0  0

+   -1.8029    0.6404   -0.0092 C   0  0  0

+    3.1818   -0.2730    0.0879 C   0  0  0

+    2.9838    2.0593   -0.1226 O   0  0  0

+   -1.2089    1.9009   -0.1125 C   0  0  0

+    0.2889   -3.4131   -1.0798 C   0  0  0

+   -3.1912    0.5292   -0.0058 N   0  0  0

+    4.6511   -0.2582    0.0877 C   0  0  0

+   -1.9837    3.0031   -0.2128 F   0  0  0

+   -3.5576   -0.1409    1.2480 C   0  0  0

+   -3.5437   -0.3868   -1.0975 C   0  0  0

+    5.3134    0.9113   -0.0172 O   0  0  0

+    5.2695   -1.3006    0.1820 O   0  0  0

+   -5.0631   -0.4084    1.2671 C   0  0  0

+   -5.0492   -0.6543   -1.0784 C   0  0  0

+   -5.4156   -1.3244    0.1754 N   0  0  0

+   -1.4667   -1.4302    0.0000 H   0  0  0

+    0.5862    2.9590    0.0000 H   0  0  0

+    3.0253   -2.3476    0.0000 H   0  0  0

+   -0.0994   -1.9845    0.0000 H   0  0  0

+   -0.5193   -2.9642    0.0000 H   0  0  0

+   -0.6813   -3.0618    0.0000 H   0  0  0

+   -0.0624   -4.3833    0.0000 H   0  0  0

+    1.2591   -3.7644    0.0000 H   0  0  0

+   -3.6087   -1.1715    0.0000 H   0  0  0

+   -2.5645   -0.4211    0.0000 H   0  0  0

+   -3.5491   -1.4186    0.0000 H   0  0  0

+   -2.5297   -0.5779    0.0000 H   0  0  0

+    5.8219    1.8092    0.0000 H   0  0  0

+   -5.0577    0.6234    0.0000 H   0  0  0

+   -6.0771   -0.2173    0.0000 H   0  0  0

+   -4.9981    0.3763    0.0000 H   0  0  0

+   -6.0423   -0.3741    0.0000 H   0  0  0

+   -5.8494   -2.2607    0.0000 H   0  0  0

+  1  2  1  0

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+  7 10  2  0

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+ 19 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 22 39  1  0

+ 22 40  1  0

+ 23 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+32784-82-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 55 54                          1 V2000

+  -12.6148   -0.6813    0.3166 C   0  0  0

+  -13.5393    0.1839    0.8708 C   0  0  0

+  -11.3702   -0.8295    0.9002 C   0  0  0

+  -13.0249   -1.6007   -1.1295 S   0  0  0

+  -13.2196    0.9010    2.0087 C   0  0  0

+  -11.0506   -0.1125    2.0378 C   0  0  0

+  -12.6202   -0.7610   -2.3326 O   0  0  0

+  -12.1547   -2.7241   -1.1324 O   0  0  0

+  -14.4443   -1.6598   -1.1598 O   0  0  0

+  -11.9754    0.7528    2.5922 C   0  0  0

+  -11.6271    1.5341    3.8328 C   0  0  0

+   11.0618   -0.9443    0.1920 C   0  0  0

+   10.0383    0.0134    0.8055 C   0  0  0

+   12.2605   -0.9223    0.9696 O   0  0  0

+    8.7549   -0.0101   -0.0270 C   0  0  0

+   13.2311   -1.8908    0.3091 S   0  0  0

+    7.7722    0.9093    0.5620 N   0  0  0

+   14.1212   -0.8417   -0.8732 C   0  0  0

+   14.0653   -2.2866    1.3893 O   0  0  0

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+    6.5707    0.8393   -0.2803 C   0  0  0

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+    6.8698   -0.0562    0.0000 H   0  0  0

+    6.2865    2.3008    0.0000 H   0  0  0

+    5.2010    2.6737    0.0000 H   0  0  0

+    3.4625    1.1826    0.0000 H   0  0  0

+    4.5480    0.8097    0.0000 H   0  0  0

+    0.3125    1.6646    0.0000 H   0  0  0

+    0.5353    0.3482    0.0000 H   0  0  0

+    1.8517    0.5710    0.0000 H   0  0  0

+  1  2  2  0

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+ 26 53  1  0

+ 26 54  1  0

+ 26 55  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6313-44-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+   -0.0064   -2.1002   -0.5727 N   0  3  0

+   -0.0619   -3.2903   -0.3194 O   0  5  0

+    0.0421   -1.7256   -1.7306 O   0  0  0

+   -0.0041   -1.1191    0.5153 C   0  0  0

+    1.2550   -0.3092    0.4546 C   0  0  0

+   -1.2573   -0.3004    0.4521 C   0  0  0

+    1.2703    1.0058   -0.0075 C   0  0  0

+    2.4440   -0.8874    0.8690 C   0  0  0

+   -1.2634    1.0128   -0.0155 C   0  0  0

+   -2.4503   -0.8684    0.8691 C   0  0  0

+    0.0065    1.6431   -0.4400 C   0  0  0

+    2.4659    1.7232   -0.0608 C   0  0  0

+    3.6258   -0.1737    0.8184 C   0  0  0

+   -2.4542    1.7377   -0.0734 C   0  0  0

+   -3.6272   -0.1469    0.8149 C   0  0  0

+    0.0115    2.6503   -1.1205 O   0  0  0

+    3.6405    1.1298    0.3530 C   0  0  0

+   -3.6330    1.1542    0.3427 C   0  0  0

+   -0.8744   -1.5888    0.0000 H   0  0  0

+    2.4888   -1.8754    0.0000 H   0  0  0

+   -2.5025   -1.8560    0.0000 H   0  0  0

+    2.4300    2.7115    0.0000 H   0  0  0

+    4.4844   -0.6646    0.0000 H   0  0  0

+   -2.4111    2.7257    0.0000 H   0  0  0

+   -4.4891   -0.6320    0.0000 H   0  0  0

+    4.4858    1.6432    0.0000 H   0  0  0

+   -4.4744    1.6740    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

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+  5  4  1  0

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+  8  5  1  0

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+  8 20  1  0

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+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 17 26  1  0

+ 18 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+103395-25-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+    0.9881   -0.7038    0.0834 C   0  0  0

+   -0.1885   -0.2139    0.3016 C   0  0  0

+    1.9652    0.3577   -0.1542 C   0  0  0

+    1.3439   -2.1177    0.0716 C   0  0  0

+   -0.0793    1.2513    0.2233 C   0  0  0

+   -1.2647   -1.1905    0.5561 C   0  0  0

+    1.1759    1.5938   -0.0430 C   0  0  0

+    3.2006   -0.0087   -0.3883 C   0  0  0

+    0.3890   -2.9864    0.3026 C   0  0  0

+    2.7570   -2.4302   -0.2014 C   0  0  0

+   -1.0945    2.3084    0.3878 C   0  0  0

+   -0.9796   -2.4804    0.5480 C   0  0  0

+   -2.6722   -0.7222    0.8224 C   0  0  0

+    1.5401    3.0132   -0.1718 C   0  0  0

+    3.5911   -1.4277   -0.4120 C   0  0  0

+   -0.7644    3.5750    0.2725 C   0  0  0

+   -3.5696   -0.5988   -0.7365 Cl  0  0  0

+    0.6288    3.9500   -0.0245 C   0  0  0

+    3.9733    0.7489    0.0000 H   0  0  0

+    0.5955   -4.0486    0.0000 H   0  0  0

+    3.1072   -3.4540    0.0000 H   0  0  0

+   -2.1416    2.0353    0.0000 H   0  0  0

+   -1.7952   -3.1915    0.0000 H   0  0  0

+   -1.9087    0.0446    0.0000 H   0  0  0

+   -3.0182    0.3031    0.0000 H   0  0  0

+    2.5858    3.2916    0.0000 H   0  0  0

+    4.6488   -1.6561    0.0000 H   0  0  0

+   -1.5326    4.3371    0.0000 H   0  0  0

+    0.9155    4.9934    0.0000 H   0  0  0

+  1  2  2  0

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+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 18 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+61-57-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.5690   -0.0431   -0.0014 C   0  0  0

+   -1.9292    0.2435   -0.0016 N   0  0  0

+    0.7771    1.0539   -0.0011 S   0  0  0

+    0.0302   -1.2178    0.0045 N   0  0  0

+   -2.9137   -0.6647   -0.0018 C   0  0  0

+   -2.5159    1.5919    0.0047 C   0  0  0

+    2.0766   -0.1725   -0.0009 C   0  0  0

+    1.3457   -1.3137    0.0037 C   0  0  0

+   -4.1431   -0.1329   -0.0020 N   0  0  0

+   -2.7099   -1.8634   -0.0014 O   0  0  0

+   -4.0351    1.3336    0.0014 C   0  0  0

+    3.5460    0.0081   -0.0006 N   0  3  0

+    4.2792   -0.9645   -0.0006 O   0  0  0

+    4.0218    1.1294   -0.0005 O   0  5  0

+   -1.5543    1.9210    0.0000 H   0  0  0

+   -2.7664    2.5769    0.0000 H   0  0  0

+    1.8007   -2.2225    0.0000 H   0  0  0

+   -5.0125   -0.6594    0.0000 H   0  0  0

+   -4.1242    2.3461    0.0000 H   0  0  0

+   -5.0515    1.3264    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

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+  7  8  2  0

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+  6 15  1  0

+  6 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+119631-01-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -1.3378    0.3230   -0.0039 C   0  0  0

+   -1.1694   -1.1343   -0.0013 C   0  0  0

+   -0.2758    1.1193   -0.0036 N   0  0  0

+   -2.6526    0.8555   -0.0009 C   0  0  0

+    0.0491   -1.6672    0.0006 N   0  0  0

+   -2.3201   -1.9498   -0.0012 C   0  0  0

+    0.9430    0.5873   -0.0008 C   0  0  0

+   -3.7204    0.0051    0.0043 C   0  0  0

+   -2.8522    2.2334   -0.0029 N   0  0  0

+    1.1123   -0.8714    0.0001 C   0  0  0

+   -3.5526   -1.3776   -0.0036 C   0  0  0

+    2.0912    1.4034   -0.0006 C   0  0  0

+   -5.1150    0.5762    0.0080 C   0  0  0

+    2.4204   -1.4049    0.0012 C   0  0  0

+    3.3277    0.8260    0.0021 C   0  0  0

+    3.4866   -0.5682   -0.0002 C   0  0  0

+    4.4588    1.6399    0.0023 N   0  0  0

+    4.8770   -1.1494    0.0010 C   0  0  0

+   -2.2252   -2.9904    0.0000 H   0  0  0

+   -2.0316    2.8802    0.0000 H   0  0  0

+   -3.8226    2.6207    0.0000 H   0  0  0

+   -4.3978   -1.9919    0.0000 H   0  0  0

+    1.9967    2.4440    0.0000 H   0  0  0

+   -4.7190    1.5431    0.0000 H   0  0  0

+   -6.0819    0.9722    0.0000 H   0  0  0

+   -5.5110   -0.3907    0.0000 H   0  0  0

+    2.5652   -2.4397    0.0000 H   0  0  0

+    5.4114    1.2105    0.0000 H   0  0  0

+    4.3543    2.6795    0.0000 H   0  0  0

+    4.4740   -2.1134    0.0000 H   0  0  0

+    5.8410   -1.5524    0.0000 H   0  0  0

+    5.2800   -0.1854    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+ 17 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+103139-94-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.8002   -0.3831   -0.0023 C   0  0  0

+   -0.6560   -0.4992   -0.0014 C   0  0  0

+    1.3800    0.9102   -0.0013 C   0  0  0

+    1.5840   -1.4602    0.0015 N   0  0  0

+   -1.4228    0.6689    0.0004 C   0  0  0

+   -1.5120   -1.5464   -0.0020 N   0  0  0

+    0.5476    2.0455    0.0001 C   0  0  0

+    2.7114    1.0322   -0.0021 N   0  0  0

+    2.8917   -1.3153    0.0011 C   0  0  0

+   -0.8036    1.9213    0.0014 C   0  0  0

+   -2.7451    0.2595    0.0009 N   0  0  0

+   -2.7467   -1.1041   -0.0006 C   0  0  0

+    1.1665    3.4196    0.0012 C   0  0  0

+    3.4652   -0.0448   -0.0037 C   0  0  0

+    3.7778   -2.5343    0.0054 C   0  0  0

+   -3.9238    1.1295    0.0033 C   0  0  0

+   -3.8753   -1.8976   -0.0014 N   0  0  0

+   -1.3912    2.7772    0.0000 H   0  0  0

+    2.1131    2.9933    0.0000 H   0  0  0

+    1.5928    4.3662    0.0000 H   0  0  0

+    0.2199    3.8459    0.0000 H   0  0  0

+    4.4989    0.0519    0.0000 H   0  0  0

+    2.9380   -3.1447    0.0000 H   0  0  0

+    4.3882   -3.3741    0.0000 H   0  0  0

+    4.6176   -1.9239    0.0000 H   0  0  0

+   -3.3073    1.9648    0.0000 H   0  0  0

+   -4.7591    1.7460    0.0000 H   0  0  0

+   -4.5403    0.2942    0.0000 H   0  0  0

+   -4.8170   -1.4607    0.0000 H   0  0  0

+   -3.7828   -2.9316    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+ 16 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2243-62-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+    0.4395    0.5549    0.0023 C   0  0  0

+   -0.4392   -0.5550    0.0012 C   0  0  0

+    1.8332    0.3320    0.0014 C   0  0  0

+   -0.0884    1.8562   -0.0017 C   0  0  0

+   -1.8334   -0.3320    0.0020 C   0  0  0

+    0.0883   -1.8559   -0.0016 C   0  0  0

+    2.3121   -0.9607   -0.0004 C   0  0  0

+    2.7178    1.4096    0.0020 N   0  0  0

+   -1.4372    2.0431   -0.0065 C   0  0  0

+   -2.3121    0.9604    0.0038 C   0  0  0

+   -2.7180   -1.4095    0.0005 N   0  0  0

+    1.4375   -2.0431   -0.0034 C   0  0  0

+    0.5539    2.6812    0.0000 H   0  0  0

+   -0.5542   -2.6808    0.0000 H   0  0  0

+    3.3439   -1.1298    0.0000 H   0  0  0

+    3.7494    1.2391    0.0000 H   0  0  0

+    2.3496    2.3882    0.0000 H   0  0  0

+   -1.8218    3.0154    0.0000 H   0  0  0

+   -3.3439    1.1295    0.0000 H   0  0  0

+   -3.7496   -1.2390    0.0000 H   0  0  0

+   -2.3499   -2.3881    0.0000 H   0  0  0

+    1.8221   -3.0154    0.0000 H   0  0  0

+  1  2  1  0

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+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+53527-28-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 69 72                          1 V2000

+   -0.7708    1.2583   -0.1674 C   0  0  2

+   -1.7127    0.1476    0.3529 C   0  0  2

+    0.6292    1.1774    0.3776 C   0  0  1

+   -1.5987    2.4884    0.0699 C   0  0  0

+   -0.6768    1.1145   -1.6034 O   0  0  0

+   -1.1486   -1.2021   -0.0205 C   0  0  1

+   -2.9408    0.6261   -0.4718 C   0  0  2

+   -2.0767    0.2146    1.8352 C   0  0  0

+    1.1423   -0.2243    0.0504 C   0  0  2

+    1.5184    2.2180   -0.3339 C   0  0  0

+    0.6569    1.5140    1.8656 C   0  0  0

+   -2.8883    2.1259   -0.1443 C   0  0  0

+    0.2463   -1.3068    0.6431 C   0  0  0

+   -1.9953   -2.2603    0.4999 O   0  0  0

+   -4.1888    0.0390    0.1362 C   0  0  0

+    2.6183   -0.4568    0.3227 C   0  0  2

+    2.9708    2.0060    0.1267 C   0  0  0

+   -4.0440    3.0123   -0.0538 C   0  0  0

+   -2.0802   -3.4322   -0.1490 C   0  0  0

+   -4.8995   -0.6819   -0.5221 O   0  0  0

+    3.4113    0.6329   -0.3880 C   0  0  1

+    3.0352   -1.8093   -0.2979 C   0  0  0

+    2.9129   -0.5387    1.8154 C   0  0  0

+   -5.1578    2.5804   -0.2661 O   0  0  0

+   -2.9591   -4.5307    0.3912 C   0  0  0

+   -1.4520   -3.6064   -1.1663 O   0  0  0

+    4.9135    0.4701   -0.3899 C   0  0  0

+    4.5257   -1.9964    0.0139 C   0  0  0

+    5.3391   -0.9531   -0.7416 C   0  0  0

+    5.4859    1.3985   -1.4893 C   0  0  0

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+ 30 66  1  0

+ 31 67  1  0

+ 31 68  1  0

+ 31 69  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+24280-93-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 44                          1 V2000

+   -3.2989    0.0504   -0.6494 C   0  0  0

+   -2.6794   -0.9381    0.1253 C   0  0  0

+   -2.7191    1.2849   -0.7927 C   0  0  0

+   -4.5744   -0.5611   -1.1729 C   0  0  0

+   -1.4575   -0.6550    0.7557 C   0  0  0

+   -3.5244   -2.1385    0.0933 C   0  0  0

+   -1.5063    1.5631   -0.1664 C   0  0  0

+   -3.3944    2.3413   -1.6287 C   0  0  0

+   -4.6210   -1.9177   -0.6518 O   0  0  0

+   -0.8808    0.5941    0.6047 C   0  0  0

+   -0.8448   -1.6014    1.5100 O   0  0  0

+   -3.2720   -3.1808    0.6654 O   0  0  0

+   -0.9351    2.7856   -0.3107 O   0  0  0

+    0.4306    0.9026    1.2801 C   0  0  0

+   -1.3629    3.5751    0.8010 C   0  0  0

+    1.5607    0.6793    0.3084 C   0  0  0

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+    6.3776   -1.3015   -1.8060 O   0  0  0

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+   -4.8403    0.3411    0.0000 H   0  0  0

+   -5.5075   -0.6794    0.0000 H   0  0  0

+   -2.6020    2.8479    0.0000 H   0  0  0

+   -3.9010    3.1337    0.0000 H   0  0  0

+   -4.1868    1.8347    0.0000 H   0  0  0

+   -0.3337   -2.3909    0.0000 H   0  0  0

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+   -0.1102    1.6721    0.0000 H   0  0  0

+   -0.5360    4.0232    0.0000 H   0  0  0

+   -1.8110    4.4020    0.0000 H   0  0  0

+   -2.1898    3.1270    0.0000 H   0  0  0

+    1.6077   -0.2601    0.0000 H   0  0  0

+    3.0709   -0.4293    0.0000 H   0  0  0

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+    3.2486    3.4131    0.0000 H   0  0  0

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+    5.3642    0.4161    0.0000 H   0  0  0

+    4.3611    0.8763    0.0000 H   0  0  0

+    7.2702   -1.5980    0.0000 H   0  0  0

+  1  2  2  0

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+  6  9  1  0

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+ 19 39  1  0

+ 19 40  1  0

+ 20 41  1  0

+ 20 42  1  0

+ 22 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4406-41-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+    0.8910    0.4224   -0.1101 C   0  0  0

+   -0.4425    0.8451   -0.1423 N   0  0  0

+    1.2670   -0.7442   -0.7625 C   0  0  0

+    1.8425    1.1720    0.5696 C   0  0  0

+   -1.4228    0.0137    0.2628 C   0  0  0

+    2.5843   -1.1588   -0.7289 C   0  0  0

+    3.1577    0.7521    0.5995 C   0  0  0

+   -2.8661    0.4192    0.1090 C   0  0  0

+   -1.1435   -1.0608    0.7512 O   0  0  0

+    3.5279   -0.4134   -0.0465 C   0  0  0

+   -3.1734    0.6598   -1.3704 C   0  0  0

+   -3.7685   -0.6952    0.6426 C   0  0  0

+   -0.6279    1.7683    0.0000 H   0  0  0

+    0.6034   -1.4123    0.0000 H   0  0  0

+    1.6747    2.0986    0.0000 H   0  0  0

+    2.7546   -2.0849    0.0000 H   0  0  0

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+   -4.5003   -0.1026    0.0000 H   0  0  0

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+   -3.0367   -1.2878    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1878-66-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.7429    0.0079   -0.6813 C   0  0  0

+   -0.0711   -1.1911   -0.5344 C   0  0  0

+   -0.0694    1.2035   -0.5121 C   0  0  0

+   -2.2084    0.0120   -1.0321 C   0  0  0

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+    1.2758    1.2004   -0.1960 C   0  0  0

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+    1.9489    0.0004   -0.0487 C   0  0  0

+   -4.3683   -0.0018    0.1640 O   0  0  0

+   -2.4780   -0.0152    1.3085 O   0  0  0

+    3.6389   -0.0043    0.3484 Cl  0  0  0

+   -0.5929   -2.0782    0.0000 H   0  0  0

+   -0.5877    2.0927    0.0000 H   0  0  0

+   -1.6974    0.9054    0.0000 H   0  0  0

+   -2.7327    0.8976    0.0000 H   0  0  0

+    1.7923   -2.0850    0.0000 H   0  0  0

+    1.7969    2.0879    0.0000 H   0  0  0

+   -5.3975   -0.0012    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  7  9  1  0

+  7 10  2  0

+  8 11  1  0

+  6  8  1  0

+  2 12  1  0

+  3 13  1  0

+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  6 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146177-64-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 40                          1 V2000

+   -0.4312    0.2901    0.0053 C   0  0  0

+   -1.6557   -0.5066   -0.0318 C   0  0  0

+   -0.5393    1.7026    0.0647 C   0  0  0

+    0.7696   -0.2839   -0.0100 N   0  0  0

+   -2.8873    0.1532   -0.0075 C   0  0  0

+   -1.9077   -1.8341   -0.0886 N   0  0  0

+   -1.8124    2.3014    0.0868 C   0  0  0

+    0.5712    2.4487    0.0993 N   0  0  0

+    1.8570    0.4705    0.0247 C   0  0  0

+   -2.9409    1.5478    0.0506 C   0  0  0

+   -3.8536   -0.8369   -0.0520 N   0  0  0

+   -3.2038   -2.0347   -0.1008 C   0  0  0

+   -1.9249    3.8029    0.1504 C   0  0  0

+    1.7491    1.8700    0.0782 C   0  0  0

+    3.1961   -0.1655    0.0082 C   0  0  0

+   -5.3047   -0.6354   -0.0472 C   0  0  0

+   -3.8164   -3.2697   -0.1551 N   0  0  0

+    4.2306    0.4006   -0.7357 C   0  0  0

+    3.4274   -1.3284    0.7411 C   0  0  0

+    5.4749   -0.1954   -0.7469 C   0  0  0

+    4.6762   -1.9158    0.7223 C   0  0  0

+    5.6972   -1.3526   -0.0217 C   0  0  0

+   -3.8619    2.0177    0.0000 H   0  0  0

+   -0.8938    3.8802    0.0000 H   0  0  0

+   -2.0022    4.8340    0.0000 H   0  0  0

+   -2.9560    3.7256    0.0000 H   0  0  0

+    2.6050    2.4500    0.0000 H   0  0  0

+   -5.1625    0.3887    0.0000 H   0  0  0

+   -6.3288   -0.4932    0.0000 H   0  0  0

+   -5.4469   -1.6595    0.0000 H   0  0  0

+   -4.8483   -3.3349    0.0000 H   0  0  0

+   -3.2440   -4.1307    0.0000 H   0  0  0

+    4.2027    1.4342    0.0000 H   0  0  0

+    2.6130   -1.9654    0.0000 H   0  0  0

+    6.2936    0.4360    0.0000 H   0  0  0

+    4.7095   -2.9492    0.0000 H   0  0  0

+    6.6333   -1.7916    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 11 16  1  0

+ 12 17  1  0

+ 15 18  1  0

+ 15 19  2  0

+ 18 20  2  0

+ 19 21  1  0

+ 20 22  1  0

+  7 10  2  0

+  9 14  1  0

+ 11 12  1  0

+ 21 22  2  0

+ 10 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 22 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+119-65-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+    0.0527    0.7260   -0.0028 C   0  0  0

+    0.0218   -0.6932   -0.0008 C   0  0  0

+    1.2874    1.3909   -0.0022 C   0  0  0

+   -1.1718    1.4180    0.0006 C   0  0  0

+    1.2303   -1.4075    0.0016 C   0  0  0

+   -1.2254   -1.3377   -0.0010 C   0  0  0

+    2.4398    0.6647    0.0002 C   0  0  0

+   -2.3287    0.6990    0.0056 C   0  0  0

+    2.4107   -0.7288    0.0021 C   0  0  0

+   -2.3289   -0.6268   -0.0029 N   0  0  0

+    1.3231    2.4356    0.0000 H   0  0  0

+   -1.1936    2.4631    0.0000 H   0  0  0

+    1.2240   -2.4528    0.0000 H   0  0  0

+   -1.2752   -2.3819    0.0000 H   0  0  0

+    3.3603    1.1602    0.0000 H   0  0  0

+   -3.2423    1.2070    0.0000 H   0  0  0

+    3.3100   -1.2617    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7  9  1  0

+  8 10  2  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+32534-81-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -1.1934    0.0073   -0.6556 C   0  0  0

+   -0.5268   -1.1974   -0.4827 C   0  0  0

+   -0.5142    1.2054   -0.4817 C   0  0  0

+   -2.5083    0.0143   -1.0003 O   0  0  0

+    0.8128   -1.2022   -0.1375 C   0  0  0

+   -1.4488   -2.8313   -0.7194 Br  0  0  0

+    0.8249    1.1962   -0.1366 C   0  0  0

+   -1.4197    2.8489   -0.7159 Br  0  0  0

+   -3.2180    0.0143    0.1585 C   0  0  0

+    1.4881   -0.0067    0.0354 C   0  0  0

+    1.7216   -2.8436    0.0988 Br  0  0  0

+    1.7508    2.8279    0.1004 Br  0  0  0

+   -4.6054    0.0207    0.1238 C   0  0  0

+   -2.5571    0.0022    1.3782 C   0  0  0

+    3.3191   -0.0164    0.5078 Br  0  0  0

+   -5.3244    0.0208    1.3031 C   0  0  0

+   -3.2811    0.0024    2.5549 C   0  0  0

+   -4.6631    0.0145    2.5176 C   0  0  0

+   -4.6030    1.0509    0.0000 H   0  0  0

+   -1.5269   -0.0074    0.0000 H   0  0  0

+   -6.3546    0.0258    0.0000 H   0  0  0

+   -3.2858   -1.0278    0.0000 H   0  0  0

+   -4.6725   -1.0157    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  7 12  1  0

+  9 13  1  0

+  9 14  2  0

+ 10 15  1  0

+ 13 16  2  0

+ 14 17  1  0

+ 16 18  1  0

+  7 10  1  0

+ 17 18  2  0

+ 13 19  1  0

+ 14 20  1  0

+ 16 21  1  0

+ 17 22  1  0

+ 18 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5776-39-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+   -2.3639    1.2835   -0.3387 C   0  0  0

+   -3.1050    0.1919    0.3003 C   0  0  0

+   -1.0682    1.0559   -0.8096 C   0  0  0

+   -2.9757    2.5477   -0.4599 C   0  0  0

+   -2.5583   -1.0113    0.4366 N   0  3  0

+   -4.4118    0.4510    0.7668 C   0  0  0

+   -0.5307   -0.2231   -0.6464 C   0  0  0

+   -4.2349    2.7295    0.0159 C   0  0  0

+   -1.3294   -1.2676    0.0023 C   0  0  0

+   -3.3276   -2.0788    1.0807 C   0  0  0

+   -4.9461    1.6898    0.6150 C   0  0  0

+    0.7696   -0.5338   -1.0936 C   0  0  0

+   -0.7606   -2.5508    0.1531 C   0  0  0

+    1.2557   -1.7896   -0.9155 C   0  0  0

+    0.4973   -2.7856   -0.3003 C   0  0  0

+    9.9996    0.8333    0.3797 Cl  0  0  0

+   -0.4511    1.8294    0.0000 H   0  0  0

+   -2.3913    3.3463    0.0000 H   0  0  0

+   -5.0338   -0.3187    0.0000 H   0  0  0

+   -4.6327    3.6356    0.0000 H   0  0  0

+   -4.1304   -1.5003    0.0000 H   0  0  0

+   -3.9061   -2.8816    0.0000 H   0  0  0

+   -2.5248   -2.6573    0.0000 H   0  0  0

+   -5.9311    1.7850    0.0000 H   0  0  0

+    1.4206    0.2114    0.0000 H   0  0  0

+   -1.3744   -3.3270    0.0000 H   0  0  0

+    2.2355   -1.9284    0.0000 H   0  0  0

+    0.8530   -3.7090    0.0000 H   0  0  0

+   10.9892    0.8333    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  9 13  1  0

+ 12 14  2  0

+ 13 15  2  0

+  7  9  1  0

+  8 11  1  0

+ 14 15  1  0

+  3 17  1  0

+  4 18  1  0

+  6 19  1  0

+  8 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+476-66-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 31                          1 V2000

+    0.7258   -0.1091    0.0607 C   0  0  0

+   -0.7258    0.1087    0.0607 C   0  0  0

+    1.5969    0.9759    0.1482 C   0  0  0

+    1.1935   -1.4365   -0.0405 C   0  0  0

+   -1.5968   -0.9759    0.1482 C   0  0  0

+   -1.1935    1.4366   -0.0407 C   0  0  0

+    1.0862    2.2296    0.2582 O   0  0  0

+    2.9633    0.7233    0.1372 C   0  0  0

+    0.1772   -2.4941   -0.1642 C   0  0  0

+    2.5636   -1.6666   -0.0362 C   0  0  0

+   -1.0861   -2.2296    0.2583 O   0  0  0

+   -2.9636   -0.7231    0.1371 C   0  0  0

+   -0.1771    2.4940   -0.1645 C   0  0  0

+   -2.5633    1.6666   -0.0364 C   0  0  0

+    3.4321   -0.5888    0.0495 C   0  0  0

+    3.8445    1.7549    0.2115 O   0  0  0

+    0.4620   -3.5792   -0.6341 O   0  0  0

+   -3.4321    0.5886    0.0498 C   0  0  0

+   -3.8448   -1.7547    0.2110 O   0  0  0

+   -0.4620    3.5792   -0.6341 O   0  0  0

+    4.7728   -0.8155    0.0485 O   0  0  0

+   -4.7727    0.8155    0.0488 O   0  0  0

+    2.9336   -2.6404    0.0000 H   0  0  0

+   -2.9332    2.6404    0.0000 H   0  0  0

+    4.5211    2.5470    0.0000 H   0  0  0

+   -4.5214   -2.5468    0.0000 H   0  0  0

+    5.8000   -0.9892    0.0000 H   0  0  0

+   -5.7998    0.9893    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  8 15  1  0

+  8 16  1  0

+  9 17  2  0

+ 12 18  2  0

+ 12 19  1  0

+ 13 20  2  0

+ 15 21  1  0

+ 18 22  1  0

+  7 13  1  0

+  9 11  1  0

+ 10 15  2  0

+ 14 18  1  0

+ 10 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+ 19 26  1  0

+ 21 27  1  0

+ 22 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+102-32-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.4557    0.2157   -0.6353 C   0  0  0

+    0.3376   -0.9082   -0.4987 C   0  0  0

+    0.0711    1.4710   -0.3943 C   0  0  0

+   -1.8963    0.0726   -1.0539 C   0  0  0

+    1.6640   -0.7780   -0.1194 C   0  0  0

+    1.3936    1.6079   -0.0155 C   0  0  0

+   -2.7621   -0.0815    0.1699 C   0  0  0

+    2.1942    0.4855    0.1233 C   0  0  0

+    2.4456   -1.8826    0.0159 O   0  0  0

+   -4.0902   -0.2252    0.0386 O   0  0  0

+   -2.2608   -0.0758    1.2692 O   0  0  0

+    3.4954    0.6184    0.4958 O   0  0  0

+   -0.0820   -1.8251    0.0000 H   0  0  0

+   -0.5297    2.2808    0.0000 H   0  0  0

+   -1.5047    1.0018    0.0000 H   0  0  0

+   -2.5257    0.8605    0.0000 H   0  0  0

+    1.8085    2.5270    0.0000 H   0  0  0

+    3.0281   -2.7058    0.0000 H   0  0  0

+   -5.0927   -0.3337    0.0000 H   0  0  0

+    4.4986    0.7209    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  7 10  1  0

+  7 11  2  0

+  8 12  1  0

+  6  8  1  0

+  2 13  1  0

+  3 14  1  0

+  4 15  1  0

+  4 16  1  0

+  6 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+39860-12-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -0.1859    0.7495   -0.0036 C   0  0  0

+    0.1378   -0.6172   -0.0013 C   0  0  0

+    0.9859    1.4380   -0.0025 N   0  0  0

+   -1.5277    1.1385   -0.0013 C   0  0  0

+    1.5214   -0.6854    0.0011 N   0  0  0

+   -0.8718   -1.5677   -0.0023 C   0  0  0

+    1.9900    0.5971    0.0003 C   0  0  0

+   -2.5172    0.1811    0.0031 C   0  0  0

+    2.3311   -1.9063    0.0041 C   0  0  0

+   -2.1920   -1.1673   -0.0055 C   0  0  0

+    3.3220    0.9539    0.0018 N   0  0  0

+   -3.9644    0.6014    0.0061 C   0  0  0

+   -1.7781    2.1468    0.0000 H   0  0  0

+   -0.6345   -2.5792    0.0000 H   0  0  0

+    1.4653   -2.4805    0.0000 H   0  0  0

+    2.9053   -2.7722    0.0000 H   0  0  0

+    3.1969   -1.3321    0.0000 H   0  0  0

+   -2.9476   -1.8804    0.0000 H   0  0  0

+    4.0566    0.2192    0.0000 H   0  0  0

+    3.5910    1.9574    0.0000 H   0  0  0

+   -3.6746    1.5991    0.0000 H   0  0  0

+   -4.9621    0.8912    0.0000 H   0  0  0

+   -4.2542   -0.3963    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  5  7  1  0

+  8 10  1  0

+  4 13  1  0

+  6 14  1  0

+  9 15  1  0

+  9 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+935-95-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.0002   -1.1966   -0.0009 C   0  0  0

+   -1.2012   -0.5018   -0.0007 C   0  0  0

+    1.2012   -0.5016   -0.0006 C   0  0  0

+   -0.0002   -2.5561    0.0042 O   0  0  0

+   -1.1988    0.8821   -0.0002 C   0  0  0

+   -2.7058   -1.3678   -0.0005 Cl  0  0  0

+    1.1988    0.8819   -0.0001 C   0  0  0

+    2.7058   -1.3676   -0.0014 Cl  0  0  0

+   -0.0001    1.5727   -0.0003 C   0  0  0

+   -2.7010    1.7521    0.0001 Cl  0  0  0

+    2.7011    1.7518    0.0009 Cl  0  0  0

+   -0.0002   -3.5967    0.0000 H   0  0  0

+   -0.0001    2.6133    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  2  0

+  5 10  1  0

+  7 11  1  0

+  7  9  1  0

+  4 12  1  0

+  9 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+62-73-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    1.6863   -0.1520   -0.1466 P   0  0  0

+    0.2607    0.5961   -0.1340 O   0  0  0

+    2.8411    0.9003   -0.5353 O   0  0  0

+    1.9852   -0.7619    1.3131 O   0  0  0

+    1.6604   -1.2463   -1.1427 O   0  0  0

+   -0.6905   -0.3724   -0.0805 C   0  0  0

+    4.0215    0.1394   -0.7991 C   0  0  0

+    1.8692    0.3167    2.2432 C   0  0  0

+   -1.9667   -0.0424   -0.0587 C   0  0  0

+   -3.1822   -1.2800    0.0097 Cl  0  0  0

+   -2.4318    1.6297   -0.0985 Cl  0  0  0

+   -0.4136   -1.3704    0.0000 H   0  0  0

+    3.4604   -0.7311    0.0000 H   0  0  0

+    4.8920   -0.4217    0.0000 H   0  0  0

+    4.5826    1.0099    0.0000 H   0  0  0

+    2.8990    0.4274    0.0000 H   0  0  0

+    1.7585    1.3465    0.0000 H   0  0  0

+    0.8394    0.2060    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  6  9  2  0

+  9 10  1  0

+  9 11  1  0

+  6 12  1  0

+  7 13  1  0

+  7 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-88-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.9696    0.0001    0.0021 C   0  0  0

+   -0.2783   -1.1972    0.0012 C   0  0  0

+   -0.2786    1.1971    0.0013 C   0  0  0

+   -2.4766    0.0000   -0.0024 C   0  0  0

+    1.1039   -1.1972   -0.0004 C   0  0  0

+    1.1040    1.1971   -0.0004 C   0  0  0

+    1.7951    0.0002   -0.0013 C   0  0  0

+   -0.7967   -2.0952    0.0000 H   0  0  0

+   -0.7971    2.0951    0.0000 H   0  0  0

+   -2.4767    1.0369    0.0000 H   0  0  0

+   -3.5135   -0.0001    0.0000 H   0  0  0

+   -2.4765   -1.0369    0.0000 H   0  0  0

+    1.6224   -2.0952    0.0000 H   0  0  0

+    1.6224    2.0951    0.0000 H   0  0  0

+    2.8320    0.0003    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  6  7  2  0

+  2  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1194-65-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.0001   -0.2117   -0.0014 C   0  0  0

+   -1.2083    0.4908   -0.0003 C   0  0  0

+    1.2085    0.4908   -0.0003 C   0  0  0

+   -0.0003   -1.6437    0.0022 C   0  0  0

+   -1.1999    1.8718    0.0019 C   0  0  0

+   -2.7157   -0.3703   -0.0023 Cl  0  0  0

+    1.2004    1.8714    0.0020 C   0  0  0

+    2.7158   -0.3706   -0.0022 Cl  0  0  0

+   -0.0004   -2.7797    0.0051 N   0  0  0

+    0.0001    2.5597    0.0030 C   0  0  0

+   -2.1007    2.3974    0.0000 H   0  0  0

+    2.1013    2.3969    0.0000 H   0  0  0

+    0.0002    3.6027    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  3  0

+  5 10  2  0

+  7 10  1  0

+  5 11  1  0

+  7 12  1  0

+ 10 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3153-55-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 43                          1 V2000

+    1.0028   -0.1147   -0.1450 C   0  0  0

+   -0.3685   -0.3769   -0.1296 C   0  0  0

+    1.4880    1.3101   -0.1608 C   0  0  1

+    1.8993   -1.1629   -0.1514 C   0  0  0

+   -1.3233    0.7569   -0.1510 C   0  0  0

+   -0.8343   -1.6901   -0.0889 C   0  0  0

+    0.5551    2.2132    0.6431 C   0  0  0

+    2.8332    1.3739    0.4271 N   0  0  0

+    1.4354   -2.4701   -0.1039 C   0  0  0

+    3.3817   -0.9275   -0.2389 C   0  0  0

+   -0.8736    2.0247    0.2150 C   0  0  0

+   -2.6485    0.5689   -0.5293 C   0  0  0

+    0.0782   -2.7389   -0.0697 C   0  0  0

+   -2.1698   -1.9432   -0.0677 O   0  0  0

+    3.7071    0.5486   -0.4061 C   0  0  0

+    3.2938    2.7608    0.2776 C   0  0  0

+   -1.7461    3.0933    0.1906 C   0  0  0

+   -3.5138    1.6452   -0.5459 C   0  0  0

+   -0.3615   -4.0249   -0.0197 O   0  0  0

+   -2.5320   -2.1356    1.3012 C   0  0  0

+   -3.0628    2.9034   -0.1890 C   0  0  0

+    1.8535    2.2786    0.0000 H   0  0  0

+    1.4221    2.7789    0.0000 H   0  0  0

+    0.1956    3.1840    0.0000 H   0  0  0

+    2.1123   -3.2534    0.0000 H   0  0  0

+    3.4155   -1.9622    0.0000 H   0  0  0

+    4.4125   -1.0228    0.0000 H   0  0  0

+   -3.0290   -0.3939    0.0000 H   0  0  0

+    4.6618    0.1484    0.0000 H   0  0  0

+    4.2717    1.4163    0.0000 H   0  0  0

+    4.2762    2.4345    0.0000 H   0  0  0

+    3.6201    3.7432    0.0000 H   0  0  0

+    2.3114    3.0871    0.0000 H   0  0  0

+   -1.3704    4.0579    0.0000 H   0  0  0

+   -4.5347    1.4736    0.0000 H   0  0  0

+   -0.6964   -5.0044    0.0000 H   0  0  0

+   -3.0176   -1.2214    0.0000 H   0  0  0

+   -3.4462   -2.6212    0.0000 H   0  0  0

+   -2.0464   -3.0498    0.0000 H   0  0  0

+   -3.7177    3.7051    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  2  0

+  6 14  1  0

+  8 15  1  0

+  8 16  1  0

+ 11 17  1  0

+ 12 18  2  0

+ 13 19  1  0

+ 14 20  1  0

+ 17 21  2  0

+  7 11  1  0

+  9 13  1  0

+ 10 15  1  0

+ 18 21  1  0

+  3 22  1  0

+  7 23  1  0

+  7 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 12 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 16 32  1  0

+ 16 33  1  0

+ 17 34  1  0

+ 18 35  1  0

+ 19 36  1  0

+ 20 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+ 21 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+96-13-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 11                          1 V2000

+   -0.6980    0.9048   -0.1881 C   0  0  0

+   -1.8460    1.7709    0.3342 C   0  0  0

+    0.5786    1.2258    0.5916 C   0  0  0

+   -1.1499   -0.9939    0.0476 Br  0  0  0

+   -3.0384    1.4711   -0.3941 O   0  0  0

+    2.0538    0.1129   -0.0796 Br  0  0  0

+   -0.4837    1.9619    0.0000 H   0  0  0

+   -1.0200    2.4644    0.0000 H   0  0  0

+   -2.3367    2.7313    0.0000 H   0  0  0

+    1.4046    1.9193    0.0000 H   0  0  0

+    0.0878    2.1862    0.0000 H   0  0  0

+   -4.0844    1.2081    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+35212-22-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 39                          1 V2000

+    0.9486    0.7138   -0.4645 C   0  0  0

+    0.4763   -0.6111   -0.4675 C   0  0  0

+    2.3172    0.9437   -0.4670 C   0  0  0

+    0.0733    1.7397   -0.4649 O   0  0  0

+   -0.9827   -0.8261   -0.4545 C   0  0  0

+    1.3716   -1.6803   -0.4791 C   0  0  0

+    3.1941   -0.1280   -0.4763 C   0  0  0

+   -1.2246    1.5812   -0.1827 C   0  0  0

+   -1.8146    0.3561   -0.1626 C   0  0  0

+   -1.4738   -1.9201   -0.6734 O   0  0  0

+    2.7158   -1.4368   -0.4835 C   0  0  0

+    4.5325    0.0985   -0.4785 O   0  0  0

+   -3.2588    0.2126    0.1433 C   0  0  0

+    4.9446    0.1519    0.8887 C   0  0  0

+   -4.2099    0.8355   -0.6632 C   0  0  0

+   -3.6701   -0.5501    1.2346 C   0  0  0

+    5.9862   -0.9378    1.1503 C   0  0  0

+    5.5559    1.5231    1.1839 C   0  0  0

+   -5.5522    0.6981   -0.3741 C   0  0  0

+   -5.0155   -0.6805    1.5143 C   0  0  0

+   -5.9546   -0.0560    0.7137 C   0  0  0

+    2.6758    1.8984    0.0000 H   0  0  0

+    1.0245   -2.6393    0.0000 H   0  0  0

+   -1.8186    2.4102    0.0000 H   0  0  0

+    3.3726   -2.2169    0.0000 H   0  0  0

+    4.6049   -0.8097    0.0000 H   0  0  0

+   -3.9686    1.8264    0.0000 H   0  0  0

+   -3.1057   -1.3995    0.0000 H   0  0  0

+    5.2490   -1.6425    0.0000 H   0  0  0

+    6.6909   -1.6750    0.0000 H   0  0  0

+    6.7234   -0.2331    0.0000 H   0  0  0

+    6.4874    1.1078    0.0000 H   0  0  0

+    5.9712    2.4546    0.0000 H   0  0  0

+    4.6244    1.9384    0.0000 H   0  0  0

+   -6.1207    1.5448    0.0000 H   0  0  0

+   -5.2630   -1.6698    0.0000 H   0  0  0

+   -6.9435   -0.3052    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+  9 13  1  0

+ 12 14  1  0

+ 13 15  1  0

+ 13 16  2  0

+ 14 17  1  0

+ 14 18  1  0

+ 15 19  2  0

+ 16 20  1  0

+ 19 21  1  0

+  7 11  1  0

+  8  9  2  0

+ 20 21  2  0

+  3 22  1  0

+  6 23  1  0

+  8 24  1  0

+ 11 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

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+ 18 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+117929-12-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+    0.7315   -0.0037   -0.0260 C   0  0  0

+   -0.7316   -0.0038    0.0228 C   0  0  0

+    1.4162    1.2274    0.0219 C   0  0  0

+    1.4250   -1.2074   -0.1620 C   0  0  0

+   -1.4163    1.2272   -0.0249 C   0  0  0

+   -1.4247   -1.2077    0.1591 C   0  0  0

+    2.8174    1.2102    0.0571 C   0  0  0

+    0.6755    2.4322    0.0147 C   0  0  0

+    2.7896   -1.1877   -0.1391 C   0  0  0

+    0.6631   -2.4858   -0.3793 C   0  0  0

+   -2.8176    1.2102   -0.0570 C   0  0  0

+   -0.6756    2.4321   -0.0205 C   0  0  0

+   -2.7894   -1.1878    0.1387 C   0  0  0

+   -0.6626   -2.4864    0.3738 C   0  0  0

+    3.4763    0.0165   -0.0194 C   0  0  0

+   -3.4763    0.0165    0.0208 C   0  0  0

+    4.9558    0.0035    0.0254 N   0  3  0

+   -4.9559    0.0034   -0.0212 N   0  3  0

+    5.5578   -1.0532   -0.0418 O   0  0  0

+    5.5711    1.0494    0.1295 O   0  5  0

+   -5.5577   -1.0533    0.0471 O   0  0  0

+   -5.5714    1.0494   -0.1242 O   0  5  0

+    3.3525    2.1042    0.0000 H   0  0  0

+    1.1839    3.3416    0.0000 H   0  0  0

+    3.3194   -2.0848    0.0000 H   0  0  0

+    0.4778   -3.5111    0.0000 H   0  0  0

+    1.6389   -2.8510    0.0000 H   0  0  0

+   -3.3527    2.1042    0.0000 H   0  0  0

+   -1.1841    3.3415    0.0000 H   0  0  0

+   -3.3193   -2.0849    0.0000 H   0  0  0

+   -1.6382   -2.8519    0.0000 H   0  0  0

+   -0.4766   -3.5115    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+  6 14  1  0

+  7 15  2  0

+ 11 16  2  0

+ 15 17  1  0

+ 16 18  1  0

+ 17 19  2  0

+ 17 20  1  0

+ 18 21  2  0

+ 18 22  1  0

+  8 12  2  0

+  9 15  1  0

+ 10 14  1  0

+ 13 16  1  0

+  7 23  1  0

+  8 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 14 31  1  0

+ 14 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1613-37-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.4805    0.9496   -0.0027 C   0  0  0

+   -0.0081   -0.3864   -0.0016 C   0  0  0

+    0.4522    2.0033   -0.0020 C   0  0  0

+   -1.8630    1.1967    0.0014 C   0  0  0

+    1.3076   -0.6268    0.0006 N   0  3  0

+   -0.9386   -1.4403   -0.0022 C   0  0  0

+    1.7814    1.6881   -0.0002 C   0  0  0

+   -2.7335    0.1501    0.0063 C   0  0  0

+    2.1796    0.3535    0.0021 C   0  0  0

+    1.7685   -1.9657    0.0016 O   0  5  0

+   -2.2710   -1.1646   -0.0039 C   0  0  0

+    0.1367    2.9994    0.0000 H   0  0  0

+   -2.2214    2.1782    0.0000 H   0  0  0

+   -0.6082   -2.4316    0.0000 H   0  0  0

+    2.4989    2.4478    0.0000 H   0  0  0

+   -3.7619    0.3349    0.0000 H   0  0  0

+    3.1997    0.1270    0.0000 H   0  0  0

+   -2.9586   -1.9513    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  1  0

+  6 11  2  0

+  7  9  2  0

+  8 11  1  0

+  3 12  1  0

+  4 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+86-42-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 49                          1 V2000

+    2.4894   -0.6745   -0.3462 C   0  0  0

+    1.3709   -1.5406   -0.3998 C   0  0  0

+    3.6563   -1.1047    0.3293 C   0  0  0

+    2.4585    0.5942   -0.9414 C   0  0  0

+    0.2054   -1.1643   -1.0503 N   0  0  0

+    1.4777   -2.7769    0.2182 C   0  0  0

+    4.7684   -0.2475    0.3845 C   0  0  0

+    3.6889   -2.3130    0.9035 N   0  0  0

+    3.5547    1.3997   -0.8685 C   0  0  0

+   -0.7475   -0.3854   -0.3841 C   0  0  0

+    2.6579   -3.1246    0.8609 C   0  0  0

+    4.7080    0.9774   -0.2093 C   0  0  0

+   -1.9721   -0.1215   -0.9844 C   0  0  0

+   -0.4716    0.1195    0.8797 C   0  0  0

+    6.0858    2.0311   -0.1372 Cl  0  0  0

+   -2.9116    0.6471   -0.3265 C   0  0  0

+   -1.4126    0.8881    1.5364 C   0  0  0

+   -4.2404    0.9331   -0.9773 C   0  0  0

+   -2.6328    1.1558    0.9338 C   0  0  0

+   -5.2892    0.1456   -0.3157 N   0  0  0

+   -3.5588    1.9127    1.5811 O   0  0  0

+   -6.5714    0.7702   -0.6675 C   0  0  0

+   -5.2799   -1.1822   -0.9441 C   0  0  0

+   -7.2580    1.2757    0.6029 C   0  0  0

+   -5.2391   -2.2598    0.1412 C   0  0  0

+    1.6231    1.0043    0.0000 H   0  0  0

+   -0.2398   -1.9816    0.0000 H   0  0  0

+    0.7571   -3.3659    0.0000 H   0  0  0

+    5.6134   -0.6375    0.0000 H   0  0  0

+    3.4236    2.3211    0.0000 H   0  0  0

+    2.8338   -4.0385    0.0000 H   0  0  0

+   -2.3760   -0.9599    0.0000 H   0  0  0

+    0.4418    0.2979    0.0000 H   0  0  0

+   -1.0074    1.7260    0.0000 H   0  0  0

+   -3.8354    1.7710    0.0000 H   0  0  0

+   -4.9591    1.5244    0.0000 H   0  0  0

+   -4.2794    2.5017    0.0000 H   0  0  0

+   -7.3999    0.3462    0.0000 H   0  0  0

+   -6.5622   -0.1604    0.0000 H   0  0  0

+   -6.0938   -0.7309    0.0000 H   0  0  0

+   -6.0728   -1.6696    0.0000 H   0  0  0

+   -6.7062    2.0252    0.0000 H   0  0  0

+   -8.0075    1.8275    0.0000 H   0  0  0

+   -7.8098    0.5262    0.0000 H   0  0  0

+   -6.1691   -2.2950    0.0000 H   0  0  0

+   -5.2039   -3.1898    0.0000 H   0  0  0

+   -4.3091   -2.2246    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

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+  7 12  2  0

+ 10 13  1  0

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+ 20 23  1  0

+ 22 24  1  0

+ 23 25  1  0

+  8 11  2  0

+  9 12  1  0

+ 17 19  2  0

+  4 26  1  0

+  5 27  1  0

+  6 28  1  0

+  7 29  1  0

+  9 30  1  0

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+ 24 42  1  0

+ 24 43  1  0

+ 24 44  1  0

+ 25 45  1  0

+ 25 46  1  0

+ 25 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+95-33-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+   -2.8339    0.4605   -0.4333 C   0  0  0

+   -2.6772   -0.6803    0.3861 C   0  0  0

+   -1.7401    1.2424   -0.5640 N   0  0  0

+   -4.1124    0.6453   -1.0085 C   0  0  0

+   -0.9829   -0.5454    0.9037 S   0  0  0

+   -3.6947   -1.5714    0.6177 C   0  0  0

+   -0.6004    0.9660    0.0298 C   0  0  0

+   -5.1242   -0.2474   -0.7679 C   0  0  0

+   -4.9314   -1.3624    0.0347 C   0  0  0

+    0.9181    1.8581   -0.0228 S   0  0  0

+    2.3075    1.2739    0.8666 N   0  0  0

+    3.0444    0.3828   -0.0394 C   0  0  0

+    4.5349    0.4261    0.3035 C   0  0  0

+    2.5260   -1.0479    0.1191 C   0  0  0

+    5.3025   -0.5020   -0.6401 C   0  0  0

+    3.2936   -1.9760   -0.8245 C   0  0  0

+    4.7840   -1.9327   -0.4815 C   0  0  0

+   -4.4015    1.6151    0.0000 H   0  0  0

+   -3.4190   -2.5451    0.0000 H   0  0  0

+   -6.0788    0.0885    0.0000 H   0  0  0

+   -5.6456   -2.0793    0.0000 H   0  0  0

+    2.9110    2.0863    0.0000 H   0  0  0

+    3.4620    1.3046    0.0000 H   0  0  0

+    5.4370    0.8847    0.0000 H   0  0  0

+    4.2848    1.4067    0.0000 H   0  0  0

+    1.6503   -0.5407    0.0000 H   0  0  0

+    1.8722   -1.8204    0.0000 H   0  0  0

+    6.1782   -1.0093    0.0000 H   0  0  0

+    5.9563    0.2704    0.0000 H   0  0  0

+    2.3915   -2.4346    0.0000 H   0  0  0

+    3.5437   -2.9566    0.0000 H   0  0  0

+    4.6865   -2.9400    0.0000 H   0  0  0

+    5.7711   -2.1556    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 15 28  1  0

+ 15 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 17 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+82-86-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 22                          1 V2000

+   -0.4093   -0.0358   -0.0021 C   0  0  0

+    0.2851   -1.1278   -0.0013 C   0  0  0

+    0.4028    1.1801   -0.0011 C   0  0  0

+   -1.8718    0.0229    0.0017 C   0  0  0

+    1.7145   -0.7735    0.0004 C   0  0  0

+   -0.4637   -2.4012   -0.0021 C   0  0  0

+    1.8007    0.7110    0.0003 C   0  0  0

+   -0.2190    2.3345   -0.0008 C   0  0  0

+   -2.5385   -1.1064    0.0063 C   0  0  0

+   -2.4806    1.3642    0.0007 C   0  0  0

+    2.6424   -1.5439    0.0019 O   0  0  0

+   -1.7829   -2.3770   -0.0038 C   0  0  0

+    2.7998    1.3865    0.0008 O   0  0  0

+   -1.6875    2.4186   -0.0017 C   0  0  0

+    0.0723   -3.3585    0.0000 H   0  0  0

+    0.3703    3.2600    0.0000 H   0  0  0

+   -3.6357   -1.1082    0.0000 H   0  0  0

+   -3.5712    1.4840    0.0000 H   0  0  0

+   -2.3341   -3.3257    0.0000 H   0  0  0

+   -2.1492    3.4139    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+ 10 14  2  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 12 19  1  0

+ 14 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1086-00-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+   -0.2895   -0.4448   -0.1733 C   0  0  0

+   -1.5866    0.2377   -0.0322 C   0  0  0

+    0.8013    0.2473   -0.4019 C   0  0  0

+   -0.2504   -1.9127   -0.0455 C   0  0  0

+   -1.6620    1.5435   -0.1341 C   0  0  0

+   -2.7862   -0.5794    0.2246 C   0  0  0

+    2.0879   -0.4560   -0.5394 C   0  0  0

+    0.7217    1.7134   -0.5176 C   0  0  0

+   -1.4971   -2.6473    0.2163 C   0  0  0

+    0.9000   -2.5381   -0.1687 C   0  0  0

+   -0.4402    2.3249   -0.3905 C   0  0  0

+   -2.9697    2.2052    0.0106 C   0  0  0

+   -2.6546   -2.0401    0.3311 C   0  0  0

+   -3.9526    0.0144    0.3534 C   0  0  0

+    2.1293   -1.7684   -0.4317 C   0  0  0

+    3.3514    0.3220   -0.8026 C   0  0  0

+   -4.0461    1.4811    0.2399 C   0  0  0

+    4.1140    0.7783    0.7661 Cl  0  0  0

+    1.6373    2.3006    0.0000 H   0  0  0

+   -1.4703   -3.7347    0.0000 H   0  0  0

+    0.9334   -3.6253    0.0000 H   0  0  0

+   -0.4862    3.4117    0.0000 H   0  0  0

+   -3.0370    3.2908    0.0000 H   0  0  0

+   -3.5592   -2.6442    0.0000 H   0  0  0

+   -4.8614   -0.5833    0.0000 H   0  0  0

+    3.0891   -2.2802    0.0000 H   0  0  0

+    3.3298    1.4095    0.0000 H   0  0  0

+    2.3966    0.8430    0.0000 H   0  0  0

+   -5.0220    1.9615    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  3  7  1  0

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+ 10 21  1  0

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+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+612-64-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+    0.4000   -0.0725    0.0643 C   0  0  0

+   -0.9923   -0.1127    0.1600 N   0  0  0

+    1.1838   -0.5214    1.1201 C   0  0  0

+    1.0052    0.4113   -1.0896 C   0  0  0

+   -1.7009    0.8896    0.9598 C   0  0  0

+   -1.6549   -1.0324   -0.4558 N   0  0  0

+    2.5608   -0.4806    1.0217 C   0  0  0

+    2.3823    0.4492   -1.1808 C   0  0  0

+   -2.0799    2.0761    0.0712 C   0  0  0

+   -2.8695   -1.0675   -0.3723 O   0  0  0

+    3.1595    0.0063   -0.1257 C   0  0  0

+    0.9625   -1.4055    0.0000 H   0  0  0

+    0.6919    1.2671    0.0000 H   0  0  0

+   -2.6065    0.9918    0.0000 H   0  0  0

+   -2.1647    0.1051    0.0000 H   0  0  0

+    2.8786   -1.3347    0.0000 H   0  0  0

+    2.6035    1.3333    0.0000 H   0  0  0

+   -1.2118    2.3534    0.0000 H   0  0  0

+   -2.3572    2.9442    0.0000 H   0  0  0

+   -2.9480    1.7988    0.0000 H   0  0  0

+    4.0677    0.0813    0.0000 H   0  0  0

+  1  2  1  0

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+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+698-63-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+    0.7135    0.1628   -0.0029 C   0  0  0

+   -0.2670   -0.7481   -0.0032 O   0  0  0

+    0.1668    1.4003   -0.0001 C   0  0  0

+    2.1632   -0.1357    0.0002 N   0  3  0

+   -1.4627   -0.1209   -0.0005 C   0  0  0

+   -1.2251    1.2391    0.0015 C   0  0  0

+    2.9724    0.7746    0.0001 O   0  0  0

+    2.5469   -1.2917    0.0028 O   0  5  0

+   -2.7307   -0.7450   -0.0005 C   0  0  0

+   -3.7399   -0.0695    0.0020 O   0  0  0

+    0.6702    2.2801    0.0000 H   0  0  0

+   -1.9209    1.9762    0.0000 H   0  0  0

+   -2.7978   -1.7564    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  9 10  2  0

+  5  6  2  0

+  3 11  1  0

+  6 12  1  0

+  9 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+31876-38-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  9                          1 V2000

+   -0.0279    0.6882    0.0014 C   0  0  0

+   -1.0645   -0.3870    0.0000 C   0  0  0

+    1.0038   -0.3791    0.0000 C   0  0  0

+   -0.0286    1.9023   -0.0009 O   0  0  0

+    0.0294   -1.3689   -0.0013 C   0  0  0

+   -2.2796   -0.4309    0.0004 O   0  0  0

+    2.3526   -0.3853    0.0004 O   0  0  0

+    0.0616   -2.4101    0.0000 H   0  0  0

+    3.3943   -0.3901    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  5  2  0

+  5  8  1  0

+  7  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+62450-06-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -0.0758    0.4830    0.0019 C   0  0  0

+   -0.5801   -0.8317    0.0004 C   0  0  0

+    1.3930    0.3638    0.0016 C   0  0  0

+   -0.9612    1.5527   -0.0016 C   0  0  0

+    0.4830   -1.7070   -0.0008 N   0  0  0

+   -1.9609   -1.0036    0.0008 C   0  0  0

+    1.6800   -1.0094   -0.0001 C   0  0  0

+    2.4305    1.2929    0.0021 C   0  0  0

+   -2.2628    1.3415   -0.0064 N   0  0  0

+   -0.4314    2.9635    0.0005 C   0  0  0

+   -2.7764    0.1178    0.0027 C   0  0  0

+   -2.5604   -2.3862   -0.0012 C   0  0  0

+    3.0067   -1.4278   -0.0015 C   0  0  0

+    3.7388    0.8590    0.0010 C   0  0  0

+   -4.1581   -0.0428    0.0026 N   0  0  0

+    4.0241   -0.4976   -0.0012 C   0  0  0

+    0.3991   -2.7460    0.0000 H   0  0  0

+    2.2183    2.3134    0.0000 H   0  0  0

+    0.5444    2.5971    0.0000 H   0  0  0

+   -0.0650    3.9393    0.0000 H   0  0  0

+   -1.4072    3.3299    0.0000 H   0  0  0

+   -3.5167   -1.9715    0.0000 H   0  0  0

+   -2.9751   -3.3425    0.0000 H   0  0  0

+   -1.6041   -2.8009    0.0000 H   0  0  0

+    3.2317   -2.4456    0.0000 H   0  0  0

+    4.5163    1.5533    0.0000 H   0  0  0

+   -4.7800    0.7937    0.0000 H   0  0  0

+   -4.5716   -0.9996    0.0000 H   0  0  0

+    5.0163   -0.8170    0.0000 H   0  0  0

+  1  2  2  0

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+ 12 22  1  0

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+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+80-05-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 34                          1 V2000

+    0.0398   -1.5221   -0.0257 C   0  0  0

+   -1.2127   -0.6841   -0.0146 C   0  0  0

+    1.2474   -0.6207   -0.0065 C   0  0  0

+    0.0591   -2.4269    1.2079 C   0  0  0

+    0.0662   -2.3831   -1.2902 C   0  0  0

+   -1.7264   -0.1952   -1.2012 C   0  0  0

+   -1.8494   -0.4104    1.1821 C   0  0  0

+    2.5170   -1.1674   -0.0281 C   0  0  0

+    1.0837    0.7520    0.0270 C   0  0  0

+   -2.8748    0.5729   -1.1938 C   0  0  0

+   -2.9978    0.3570    1.1949 C   0  0  0

+    3.6257   -0.3432   -0.0110 C   0  0  0

+    2.1888    1.5803    0.0442 C   0  0  0

+   -3.5124    0.8533    0.0058 C   0  0  0

+    3.4642    1.0339    0.0279 C   0  0  0

+   -4.6420    1.6089    0.0158 O   0  0  0

+    4.5532    1.8467    0.0452 O   0  0  0

+   -0.9765   -2.4490    0.0000 H   0  0  0

+    0.0812   -3.4625    0.0000 H   0  0  0

+    1.0947   -2.4048    0.0000 H   0  0  0

+   -0.9692   -2.4148    0.0000 H   0  0  0

+    0.0979   -3.4185    0.0000 H   0  0  0

+    1.1016   -2.3514    0.0000 H   0  0  0

+   -1.0790    0.6134    0.0000 H   0  0  0

+   -2.3438   -1.3207    0.0000 H   0  0  0

+    2.6372   -2.1962    0.0000 H   0  0  0

+    0.1314    1.1596    0.0000 H   0  0  0

+   -2.3764    1.4810    0.0000 H   0  0  0

+   -3.6477   -0.4496    0.0000 H   0  0  0

+    4.5768   -0.7536    0.0000 H   0  0  0

+    2.0656    2.6088    0.0000 H   0  0  0

+   -5.5030    2.1848    0.0000 H   0  0  0

+    5.3833    2.4663    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+ 10 28  1  0

+ 11 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2304-85-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 29                          1 V2000

+    0.7360   -0.2452    0.0019 C   0  0  0

+   -0.7360   -0.2452    0.0014 C   0  0  0

+    1.3986    0.8870    0.0008 C   0  0  0

+    1.4362   -1.5422   -0.0025 C   0  0  0

+   -1.3985    0.8870   -0.0001 C   0  0  0

+   -1.4362   -1.5422    0.0022 C   0  0  0

+    0.6597    2.1610   -0.0006 C   0  0  0

+    2.8711    0.8619    0.0014 C   0  0  0

+    0.7348   -2.6521   -0.0073 C   0  0  0

+    2.9085   -1.5637   -0.0020 C   0  0  0

+   -0.6597    2.1610   -0.0009 C   0  0  0

+   -2.8711    0.8619   -0.0005 C   0  0  0

+   -0.7349   -2.6521    0.0036 C   0  0  0

+   -2.9085   -1.5637    0.0019 C   0  0  0

+    3.5803   -0.4306    0.0032 C   0  0  0

+    3.4943    1.8945   -0.0001 O   0  0  0

+   -3.5803   -0.4306    0.0009 C   0  0  0

+   -3.4942    1.8945   -0.0023 O   0  0  0

+    1.2108    3.1176    0.0000 H   0  0  0

+    1.2676   -3.6190    0.0000 H   0  0  0

+    3.4479   -2.5269    0.0000 H   0  0  0

+   -1.2108    3.1176    0.0000 H   0  0  0

+   -1.2677   -3.6190    0.0000 H   0  0  0

+   -3.4479   -2.5269    0.0000 H   0  0  0

+    4.6841   -0.4490    0.0000 H   0  0  0

+   -4.6841   -0.4490    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+  6 14  1  0

+  8 15  1  0

+  8 16  2  0

+ 12 17  1  0

+ 12 18  2  0

+  7 11  2  0

+  9 13  1  0

+ 10 15  2  0

+ 14 17  2  0

+  7 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 17 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+19337-19-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+    0.5233    1.3156   -0.0911 C   0  0  0

+    1.7049    0.4538   -0.0602 C   0  0  0

+    0.6493    2.5243   -0.0153 O   0  0  0

+   -0.8218    0.7201   -0.2202 C   0  0  0

+    2.9352    0.9986    0.0523 C   0  0  0

+   -1.9518    1.5421   -0.2499 C   0  0  0

+   -0.9674   -0.6669   -0.3189 C   0  0  0

+    4.1235    0.1318    0.0834 C   0  0  0

+   -3.2043    0.9836   -0.3704 C   0  0  0

+   -2.2225   -1.2186   -0.4392 C   0  0  0

+    5.3997    0.6923    0.1999 C   0  0  0

+    3.9827   -1.2578    0.0023 C   0  0  0

+   -3.3461   -0.3975   -0.4626 C   0  0  0

+    6.5085   -0.1270    0.2282 C   0  0  0

+    5.1011   -2.0632    0.0320 C   0  0  0

+   -4.6162   -0.9598   -0.5841 N   0  0  0

+    6.3611   -1.5003    0.1418 C   0  0  0

+   -5.5709   -0.6702    0.3221 C   0  0  0

+   -6.9785   -1.1686    0.1191 C   0  0  0

+   -5.2971   -0.0084    1.3009 O   0  0  0

+    1.5941   -0.5816    0.0000 H   0  0  0

+    3.0461    2.0340    0.0000 H   0  0  0

+   -1.8429    2.5777    0.0000 H   0  0  0

+   -0.1264   -1.2809    0.0000 H   0  0  0

+   -4.0476    1.5944    0.0000 H   0  0  0

+   -2.3352   -2.2538    0.0000 H   0  0  0

+    5.5153    1.7271    0.0000 H   0  0  0

+    3.0331   -1.6851    0.0000 H   0  0  0

+    7.4619    0.2916    0.0000 H   0  0  0

+    4.9951   -3.0991    0.0000 H   0  0  0

+   -4.5526   -1.9991    0.0000 H   0  0  0

+    7.2032   -2.1127    0.0000 H   0  0  0

+   -7.3260   -0.1870    0.0000 H   0  0  0

+   -7.9601   -1.5161    0.0000 H   0  0  0

+   -6.6310   -2.1502    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  2  0

+  6  4  2  0

+  7  4  1  0

+  8  5  1  0

+  9  6  1  0

+ 10  7  2  0

+ 11  8  2  0

+ 12  8  1  0

+ 13  9  2  0

+ 14 11  1  0

+ 15 12  2  0

+ 16 13  1  0

+ 17 14  2  0

+ 18 16  1  0

+ 19 18  1  0

+ 20 18  2  0

+ 10 13  1  0

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+  2 21  1  0

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+  6 23  1  0

+  7 24  1  0

+  9 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+79-21-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    0.5415   -0.0025   -0.0014 C   0  0  0

+   -0.6367    0.6406    0.0008 O   0  0  0

+    1.8282    0.7820    0.0001 C   0  0  0

+    0.5704   -1.2104    0.0005 O   0  0  0

+   -1.7125   -0.0153   -0.0004 O   0  0  0

+    2.3362   -0.0512    0.0000 H   0  0  0

+    2.6614    1.2900    0.0000 H   0  0  0

+    1.3202    1.6152    0.0000 H   0  0  0

+   -2.5457   -0.5233    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+968-81-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 43                          1 V2000

+   -0.6586    2.4200   -0.0684 S   0  0  0

+   -1.6952    0.9954   -0.0434 C   0  0  0

+    0.7909    1.9894    0.6070 N   0  0  0

+   -0.3852    2.6746   -1.4394 O   0  0  0

+   -1.2479    3.3423    0.8378 O   0  0  0

+   -2.5104    0.7565    1.0490 C   0  0  0

+   -1.6942    0.1243   -1.1192 C   0  0  0

+    1.5263    1.0049    0.0535 C   0  0  0

+   -3.3249   -0.3560    1.0759 C   0  0  0

+   -2.5028   -0.9922   -1.1074 C   0  0  0

+    2.7059    0.6545    0.6031 N   0  0  0

+    1.1255    0.4329   -0.9418 O   0  0  0

+   -3.3257   -1.2436   -0.0046 C   0  0  0

+    3.5052   -0.4157    0.0014 C   0  0  0

+   -4.1919   -2.4332    0.0160 C   0  0  0

+    4.9896   -0.1517    0.2622 C   0  0  0

+    3.1094   -1.7576    0.6207 C   0  0  0

+   -4.1897   -3.3872   -1.1506 C   0  0  0

+   -4.9074   -2.6456    0.9716 O   0  0  0

+    5.8244   -1.2693   -0.3662 C   0  0  0

+    3.9443   -2.8753   -0.0077 C   0  0  0

+    5.4286   -2.6113    0.2531 C   0  0  0

+    1.3640    2.8111    0.0000 H   0  0  0

+   -3.0859    1.5765    0.0000 H   0  0  0

+   -0.7410   -0.1840    0.0000 H   0  0  0

+   -4.2770   -0.0443    0.0000 H   0  0  0

+   -1.9205   -1.8074    0.0000 H   0  0  0

+    3.2790    1.4762    0.0000 H   0  0  0

+    2.5191   -0.5924    0.0000 H   0  0  0

+    5.8752    0.3166    0.0000 H   0  0  0

+    4.6638    0.7957    0.0000 H   0  0  0

+    2.2307   -1.2765    0.0000 H   0  0  0

+    2.4525   -2.5140    0.0000 H   0  0  0

+   -5.1915   -3.3895    0.0000 H   0  0  0

+   -4.1874   -4.3890    0.0000 H   0  0  0

+   -3.1879   -3.3849    0.0000 H   0  0  0

+    6.7031   -1.7504    0.0000 H   0  0  0

+    6.4813   -0.5129    0.0000 H   0  0  0

+    3.0587   -3.3436    0.0000 H   0  0  0

+    4.2701   -3.8227    0.0000 H   0  0  0

+    5.4504   -3.6129    0.0000 H   0  0  0

+    6.4216   -2.7437    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  2  6  2  0

+  2  7  1  0

+  3  8  1  0

+  6  9  1  0

+  7 10  2  0

+  8 11  1  0

+  8 12  2  0

+  9 13  2  0

+ 11 14  1  0

+ 13 15  1  0

+ 14 16  1  0

+ 14 17  1  0

+ 15 18  1  0

+ 15 19  2  0

+ 16 20  1  0

+ 17 21  1  0

+ 20 22  1  0

+ 10 13  1  0

+ 21 22  1  0

+  3 23  1  0

+  6 24  1  0

+  7 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 14 29  1  0

+ 16 30  1  0

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+ 18 34  1  0

+ 18 35  1  0

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+ 20 37  1  0

+ 20 38  1  0

+ 21 39  1  0

+ 21 40  1  0

+ 22 41  1  0

+ 22 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+161697-02-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+   -0.9693   -0.0137   -0.0013 C   0  0  0

+   -1.2452   -1.3996   -0.1298 C   0  0  0

+    0.2989    0.4088    0.0346 N   0  0  0

+   -2.0353    0.8959    0.0924 C   0  0  0

+   -0.2337   -2.2718   -0.2140 N   0  0  0

+   -2.5804   -1.8392   -0.1667 C   0  0  0

+    1.2835   -0.4695   -0.0500 C   0  0  0

+   -3.3314    0.4303    0.0582 C   0  0  0

+   -1.7630    2.3718    0.2289 C   0  0  0

+    1.0051   -1.8422   -0.1773 C   0  0  0

+   -3.5947   -0.9391   -0.0795 C   0  0  0

+    2.6906   -0.0041   -0.0109 C   0  0  0

+   -4.3916    1.3315    0.1510 N   0  0  0

+    3.6493   -0.7323    0.6925 C   0  0  0

+    3.0614    1.1599   -0.6821 C   0  0  0

+   -5.7726    0.8440    0.1154 C   0  0  0

+    4.9574   -0.2946    0.7249 C   0  0  0

+    4.3729    1.5880   -0.6426 C   0  0  0

+    5.3185    0.8644    0.0612 C   0  0  0

+   -2.7899   -2.8523    0.0000 H   0  0  0

+   -0.7456    2.1841    0.0000 H   0  0  0

+   -1.5753    3.3892    0.0000 H   0  0  0

+   -2.7804    2.5595    0.0000 H   0  0  0

+    1.7839   -2.5232    0.0000 H   0  0  0

+   -4.5742   -1.2719    0.0000 H   0  0  0

+   -4.2038    2.3488    0.0000 H   0  0  0

+    3.4811   -1.7531    0.0000 H   0  0  0

+    2.3273    1.8888    0.0000 H   0  0  0

+   -6.1170    1.8195    0.0000 H   0  0  0

+   -6.7481    0.4996    0.0000 H   0  0  0

+   -5.4282   -0.1315    0.0000 H   0  0  0

+    5.6965   -1.0185    0.0000 H   0  0  0

+    4.5467    2.6078    0.0000 H   0  0  0

+    6.3044    1.1778    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+  8 13  1  0

+ 12 14  1  0

+ 12 15  2  0

+ 13 16  1  0

+ 14 17  2  0

+ 15 18  1  0

+ 17 19  1  0

+  7 10  1  0

+  8 11  1  0

+ 18 19  2  0

+  6 20  1  0

+  9 21  1  0

+  9 22  1  0

+  9 23  1  0

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+ 11 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-65-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+   -0.0701    0.0000    0.0000 C   0  0  0

+   -0.5801   -1.4422    0.0297 C   0  0  0

+   -0.5801    0.6953   -1.2638 C   0  0  0

+   -0.5801    0.7468    1.2341 C   0  0  0

+    1.3589    0.0000    0.0000 O   0  0  0

+   -1.4050   -1.1505    0.0000 H   0  0  0

+   -0.8718   -2.2671    0.0000 H   0  0  0

+    0.2448   -1.7339    0.0000 H   0  0  0

+    0.1254    1.2128    0.0000 H   0  0  0

+   -1.0976    1.4008    0.0000 H   0  0  0

+   -1.2856    0.1778    0.0000 H   0  0  0

+    0.1425    1.2403    0.0000 H   0  0  0

+   -1.0736    1.4694    0.0000 H   0  0  0

+   -1.3027    0.2533    0.0000 H   0  0  0

+    2.2339    0.0000    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

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+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3366-61-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+   -0.3834    0.1251   -0.2272 C   0  0  0

+   -1.8571    0.0403   -0.0825 C   0  0  0

+    0.2283    1.3614   -0.4281 C   0  0  0

+    0.3928   -1.0311   -0.1568 C   0  0  0

+   -2.5576   -1.0096   -0.6752 C   0  0  0

+   -2.5432    1.0069    0.6511 C   0  0  0

+    1.5986    1.4377   -0.5618 C   0  0  0

+    1.7623   -0.9497   -0.2911 C   0  0  0

+   -3.9271   -1.0867   -0.5391 C   0  0  0

+   -3.9132    0.9258    0.7847 C   0  0  0

+    2.3695    0.2836   -0.4966 C   0  0  0

+   -4.6100   -0.1186    0.1886 C   0  0  0

+    3.7593    0.3635   -0.6330 N   0  0  0

+   -5.9971   -0.1984    0.3249 N   0  0  0

+    4.5608   -0.1643    0.3133 C   0  0  0

+    6.0528   -0.1976    0.1041 C   0  0  0

+    4.0812   -0.6124    1.3332 O   0  0  0

+   -0.3388    2.2204    0.0000 H   0  0  0

+   -0.0643   -1.9534    0.0000 H   0  0  0

+   -2.0468   -1.9032    0.0000 H   0  0  0

+   -2.0981    1.9350    0.0000 H   0  0  0

+    2.0584    2.3586    0.0000 H   0  0  0

+    2.3318   -1.8071    0.0000 H   0  0  0

+   -4.3749   -2.0135    0.0000 H   0  0  0

+   -4.4253    1.8187    0.0000 H   0  0  0

+    4.0264    1.3576    0.0000 H   0  0  0

+   -6.5621    0.6620    0.0000 H   0  0  0

+   -6.4597   -1.1179    0.0000 H   0  0  0

+    6.0298   -1.2267    0.0000 H   0  0  0

+    7.0819   -0.2206    0.0000 H   0  0  0

+    6.0758    0.8315    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

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+  7 11  2  0

+  9 12  1  0

+ 11 13  1  0

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+ 13 15  1  0

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+ 15 17  2  0

+  8 11  1  0

+ 10 12  2  0

+  3 18  1  0

+  4 19  1  0

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+  8 23  1  0

+  9 24  1  0

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+ 13 26  1  0

+ 14 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+130536-39-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 20                          1 V2000

+    1.1296   -1.1859    0.3795 C   0  0  0

+   -0.2371   -0.5670    0.1863 C   0  0  0

+    2.3395   -0.2357    0.3748 C   0  0  0

+    1.9193   -0.9517   -0.7883 O   0  0  0

+   -0.3406    0.8129    0.0137 C   0  0  0

+   -1.3096   -1.3299    0.1831 N   0  0  0

+    2.0747    1.2378    0.1767 C   0  0  0

+    0.8450    1.6849    0.0146 C   0  0  0

+   -1.6125    1.3728   -0.1649 C   0  0  0

+   -2.5192   -0.8293    0.0172 C   0  0  0

+   -2.7088    0.5289   -0.1614 C   0  0  0

+    1.0586   -2.2211    0.0000 H   0  0  0

+    3.3610   -0.4178    0.0000 H   0  0  0

+    2.8684    1.9062    0.0000 H   0  0  0

+    0.6974    2.7120    0.0000 H   0  0  0

+   -1.7374    2.4029    0.0000 H   0  0  0

+   -3.3398   -1.4643    0.0000 H   0  0  0

+   -3.6693    0.9215    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  5  8  1  0

+  5  9  2  0

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+  3  4  1  0

+  7  8  2  0

+ 10 11  2  0

+  1 12  1  0

+  3 13  1  0

+  7 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+52214-84-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    2.7966   -1.2836    0.0391 C   0  0  0

+    1.3080   -1.1600   -0.1607 C   0  0  0

+    3.3935    0.1017    0.2954 C   0  0  0

+    3.1570   -0.8576    1.4637 C   0  0  0

+    0.8093   -0.2904   -1.1133 C   0  0  0

+    0.4436   -1.9203    0.6047 C   0  0  0

+    5.0984    0.3819   -0.2197 Cl  0  0  0

+    2.2932    1.5225    0.1484 Cl  0  0  0

+   -0.5547   -0.1757   -1.2986 C   0  0  0

+   -0.9215   -1.8092    0.4231 C   0  0  0

+   -1.4245   -0.9338   -0.5281 C   0  0  0

+   -2.7669   -0.8227   -0.7086 O   0  0  0

+   -3.1714    0.3874   -0.0652 C   0  0  0

+   -4.6483    0.3305    0.2291 C   0  0  0

+   -2.3965    0.5528    1.2437 C   0  0  0

+   -2.8799    1.5756   -0.9840 C   0  0  0

+   -5.2522    1.3648    0.8351 O   0  0  0

+   -5.2887   -0.6462   -0.0803 O   0  0  0

+    3.1479   -2.1313    0.0000 H   0  0  0

+    3.5957   -1.6635    0.0000 H   0  0  0

+    4.0670   -0.7401    0.0000 H   0  0  0

+    1.3021    0.4836    0.0000 H   0  0  0

+    0.7323   -2.7913    0.0000 H   0  0  0

+   -0.8403    0.6963    0.0000 H   0  0  0

+   -1.4130   -2.5841    0.0000 H   0  0  0

+   -2.2050   -0.3446    0.0000 H   0  0  0

+   -1.4991    0.7443    0.0000 H   0  0  0

+   -2.5880    1.4502    0.0000 H   0  0  0

+   -1.9887    1.3570    0.0000 H   0  0  0

+   -2.6613    2.4667    0.0000 H   0  0  0

+   -3.7710    1.7942    0.0000 H   0  0  0

+   -5.7149    2.1572    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  5  9  2  0

+  6 10  1  0

+  9 11  1  0

+ 11 12  1  0

+ 12 13  1  0

+ 13 14  1  0

+ 13 15  1  0

+ 13 16  1  0

+ 14 17  1  0

+ 14 18  2  0

+  3  4  1  0

+ 10 11  2  0

+  1 19  1  0

+  4 20  1  0

+  4 21  1  0

+  5 22  1  0

+  6 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+922-63-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+   -0.1585    0.6062    0.1024 C   0  0  0

+   -1.0281   -0.4861    0.6695 C   0  0  0

+    1.2499    0.3418   -0.1904 C   0  0  0

+   -0.6748    1.8132   -0.1377 C   0  0  0

+   -1.6774   -1.2669   -0.4749 C   0  0  0

+    1.7181   -0.7569    0.0233 O   0  0  0

+   -0.6807   -1.4074    0.0000 H   0  0  0

+   -0.0554   -0.6390    0.0000 H   0  0  0

+    1.8665    1.1094    0.0000 H   0  0  0

+   -0.0844    2.6012    0.0000 H   0  0  0

+   -1.6524    1.9305    0.0000 H   0  0  0

+   -2.4344   -0.6374    0.0000 H   0  0  0

+   -2.3069   -2.0239    0.0000 H   0  0  0

+   -0.9204   -1.8964    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  4 10  1  0

+  4 11  1  0

+  5 12  1  0

+  5 13  1  0

+  5 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+99-08-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.3984    0.1399    0.0033 C   0  0  0

+    0.5586   -0.8574    0.0029 C   0  0  0

+   -0.0130    1.4676    0.0010 C   0  0  0

+   -1.8357   -0.2136    0.0001 N   0  3  0

+    1.9011   -0.5273    0.0001 C   0  0  0

+    1.3291    1.7977   -0.0018 C   0  0  0

+   -2.6790    0.6652    0.0004 O   0  0  0

+   -2.1752   -1.3834   -0.0030 O   0  5  0

+    2.2863    0.8001   -0.0023 C   0  0  0

+    2.9445   -1.6147    0.0001 C   0  0  0

+    0.2696   -1.8531    0.0000 H   0  0  0

+   -0.7308    2.2157    0.0000 H   0  0  0

+    1.6180    2.7934    0.0000 H   0  0  0

+    3.2931    1.0477    0.0000 H   0  0  0

+    2.1964   -2.3325    0.0000 H   0  0  0

+    3.6623   -2.3628    0.0000 H   0  0  0

+    3.6926   -0.8969    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  6  9  1  0

+  2 11  1  0

+  3 12  1  0

+  6 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7576-88-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.2923    0.5624   -0.0043 C   0  0  0

+   -0.1278   -0.8465   -0.0019 C   0  0  0

+    0.7870    1.3535   -0.0035 N   0  0  0

+   -1.5870    1.1052   -0.0016 C   0  0  0

+    1.1042   -1.3660    0.0010 N   0  0  0

+   -1.2633   -1.6772   -0.0023 C   0  0  0

+    1.9867    0.8179   -0.0005 C   0  0  0

+   -2.6771    0.2631    0.0033 C   0  0  0

+    2.1481   -0.5686    0.0018 C   0  0  0

+   -2.5056   -1.1277   -0.0049 C   0  0  0

+    3.2014    1.7099    0.0004 C   0  0  0

+   -3.9642    0.8000    0.0065 N   0  0  0

+    3.5353   -1.1572    0.0051 C   0  0  0

+   -1.7230    2.1427    0.0000 H   0  0  0

+   -1.1509   -2.7176    0.0000 H   0  0  0

+   -3.3459   -1.7514    0.0000 H   0  0  0

+    3.8208    0.8665    0.0000 H   0  0  0

+    4.0448    2.3293    0.0000 H   0  0  0

+    2.5820    2.5533    0.0000 H   0  0  0

+   -4.0982    1.8378    0.0000 H   0  0  0

+   -4.7960    0.1651    0.0000 H   0  0  0

+    3.1266   -2.1205    0.0000 H   0  0  0

+    4.4986   -1.5659    0.0000 H   0  0  0

+    3.9440   -0.1939    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+  7  9  1  0

+  8 10  1  0

+  4 14  1  0

+  6 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6373-74-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 46                          1 V2000

+    1.5436   -1.3617   -0.7567 C   0  0  0

+    0.8060   -1.4776    0.4148 C   0  0  0

+    2.9190   -1.6219   -0.7464 N   0  0  0

+    0.9154   -0.9934   -1.9392 C   0  0  0

+   -0.5503   -1.2210    0.4046 C   0  0  0

+    1.6015   -1.9525    1.9135 S   0  0  0

+    3.3814   -2.9381   -0.8162 C   0  0  0

+   -0.4423   -0.7424   -1.9505 C   0  0  0

+   -1.1776   -0.8470   -0.7770 C   0  0  0

+    1.6359   -3.3730    1.8990 O   0  0  0

+    2.7346   -1.1036    2.0349 O   0  0  0

+    0.6756   -1.5730    3.0603 O   0  0  0

+    4.7269   -3.2152   -0.6100 C   0  0  0

+    2.4955   -3.9741   -1.0864 C   0  0  0

+   -2.5531   -0.5868   -0.7873 N   0  0  0

+    5.1806   -4.5179   -0.6793 C   0  0  0

+    2.9559   -5.2740   -1.1542 C   0  0  0

+   -3.0234    0.6959   -0.4963 C   0  0  0

+    4.2972   -5.5457   -0.9535 C   0  0  0

+   -4.3884    0.9278   -0.3830 C   0  0  0

+   -2.1268    1.7416   -0.3136 C   0  0  0

+   -4.8500    2.1972   -0.0947 C   0  0  0

+   -5.3471   -0.1842   -0.5717 N   0  3  0

+   -2.5952    3.0081   -0.0255 C   0  0  0

+   -3.9552    3.2365    0.0813 C   0  0  0

+   -6.3654   -0.0076   -1.2162 O   0  0  0

+   -5.1176   -1.2758   -0.0825 O   0  5  0

+   -4.4537    4.5958    0.3898 N   0  3  0

+   -3.6667    5.5124    0.5450 O   0  0  0

+   -5.6508    4.7977    0.4883 O   0  5  0

+   12.8125    9.9137   -0.4887 Na  0  3  0

+    3.5887   -0.8427    0.0000 H   0  0  0

+    1.2740   -0.0305    0.0000 H   0  0  0

+   -0.9145   -2.1818    0.0000 H   0  0  0

+   -0.4210    0.2849    0.0000 H   0  0  0

+    5.4039   -2.4423    0.0000 H   0  0  0

+    1.4853   -3.7866    0.0000 H   0  0  0

+   -3.2175   -1.3706    0.0000 H   0  0  0

+    6.1901   -4.7094    0.0000 H   0  0  0

+    2.2822   -6.0498    0.0000 H   0  0  0

+    4.6306   -6.5176    0.0000 H   0  0  0

+   -1.1154    1.5604    0.0000 H   0  0  0

+   -5.8607    2.3822    0.0000 H   0  0  0

+   -1.9400    3.7996    0.0000 H   0  0  0

+   -0.2751   -1.1833    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  2  0

+  6 11  2  0

+  6 12  1  0

+  7 13  2  0

+  7 14  1  0

+  9 15  1  0

+ 13 16  1  0

+ 14 17  2  0

+ 15 18  1  0

+ 16 19  2  0

+ 18 20  2  0

+ 18 21  1  0

+ 20 22  1  0

+ 20 23  1  0

+ 21 24  2  0

+ 22 25  2  0

+ 23 26  2  0

+ 23 27  1  0

+ 25 28  1  0

+ 28 29  2  0

+ 28 30  1  0

+  8  9  2  0

+ 17 19  1  0

+ 24 25  1  0

+  3 32  1  0

+  4 33  1  0

+  5 34  1  0

+  8 35  1  0

+ 13 36  1  0

+ 14 37  1  0

+ 15 38  1  0

+ 16 39  1  0

+ 17 40  1  0

+ 19 41  1  0

+ 21 42  1  0

+ 22 43  1  0

+ 24 44  1  0

+ 12 45  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-03-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.4727    0.3886   -0.5237 C   0  0  0

+   -0.8809    0.0308   -0.0925 N   0  3  0

+    1.4937   -0.2420    0.4254 C   0  0  0

+   -1.6738    0.9038    0.2118 O   0  0  0

+   -1.2133   -1.1397   -0.0382 O   0  5  0

+    2.9074    0.1317   -0.0250 C   0  0  0

+    1.1314    1.0203    0.0000 H   0  0  0

+    0.0260    1.1844    0.0000 H   0  0  0

+    0.8351   -0.8737    0.0000 H   0  0  0

+    1.9404   -1.0378    0.0000 H   0  0  0

+    3.1406   -0.7506    0.0000 H   0  0  0

+    3.7897    0.3649    0.0000 H   0  0  0

+    2.6742    1.0140    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  2  0

+  2  5  1  0

+  3  6  1  0

+  1  7  1  0

+  1  8  1  0

+  3  9  1  0

+  3 10  1  0

+  6 11  1  0

+  6 12  1  0

+  6 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+110-88-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    0.6514   -1.1545    0.2862 C   0  0  0

+   -0.6856   -1.1609   -0.2148 O   0  0  0

+    1.3481   -0.0133   -0.2148 O   0  0  0

+   -1.3255    0.0131    0.2862 C   0  0  0

+    0.6741    1.1414    0.2862 C   0  0  0

+   -0.6625    1.1742   -0.2148 O   0  0  0

+    0.4724   -2.1412    0.0000 H   0  0  0

+    1.5885   -1.5113    0.0000 H   0  0  0

+   -2.0904    0.6615    0.0000 H   0  0  0

+   -2.1031   -0.6200    0.0000 H   0  0  0

+    1.6181    1.4796    0.0000 H   0  0  0

+    0.5146    2.1314    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  4  6  1  0

+  5  6  1  0

+  1  7  1  0

+  1  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+37853-59-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    2.6633    0.2735   -0.0828 C   0  0  0

+    3.2040   -0.8694   -0.6542 C   0  0  0

+    3.4936    1.1944    0.5409 C   0  0  0

+    1.3229    0.4938   -0.1386 O   0  0  0

+    4.5681   -1.0884   -0.6012 C   0  0  0

+    2.0761   -2.1267   -1.5043 Br  0  0  0

+    4.8567    0.9711    0.5913 C   0  0  0

+    2.7607    2.7536    1.3203 Br  0  0  0

+    0.7568   -0.1063    1.0282 C   0  0  0

+    5.3936   -0.1693    0.0208 C   0  0  0

+   -0.7583    0.1066    1.0272 C   0  0  0

+    7.2588   -0.4722    0.0921 Br  0  0  0

+   -1.3230   -0.4949   -0.1396 O   0  0  0

+   -2.6634   -0.2746   -0.0857 C   0  0  0

+   -3.2036    0.8680   -0.6594 C   0  0  0

+   -3.4943   -1.1944    0.5378 C   0  0  0

+   -4.5667    1.0896   -0.6038 C   0  0  0

+   -2.0754    2.1208   -1.5159 Br  0  0  0

+   -4.8572   -0.9684    0.5910 C   0  0  0

+   -2.7631   -2.7562    1.3138 Br  0  0  0

+   -5.3926    0.1736    0.0232 C   0  0  0

+   -7.2571    0.4800    0.0981 Br  0  0  0

+    4.9078   -2.0489    0.0000 H   0  0  0

+    5.4705    1.7842    0.0000 H   0  0  0

+    0.4121   -1.0650    0.0000 H   0  0  0

+    1.6250   -0.6394    0.0000 H   0  0  0

+   -0.4144    1.0656    0.0000 H   0  0  0

+   -1.6273    0.6383    0.0000 H   0  0  0

+   -4.9045    2.0508    0.0000 H   0  0  0

+   -5.4724   -1.7804    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  9 11  1  0

+ 10 12  1  0

+ 11 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 14 16  2  0

+ 15 17  2  0

+ 15 18  1  0

+ 16 19  1  0

+ 16 20  1  0

+ 17 21  1  0

+ 21 22  1  0

+  7 10  1  0

+ 19 21  2  0

+  5 23  1  0

+  7 24  1  0

+  9 25  1  0

+  9 26  1  0

+ 11 27  1  0

+ 11 28  1  0

+ 17 29  1  0

+ 19 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+39208-00-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 35                          1 V2000

+    1.4527   -0.3331    0.0068 C   0  0  0

+    2.2650   -1.4736    0.0058 C   0  0  0

+    2.0384    0.9388    0.0039 C   0  0  0

+    0.0963   -0.4604    0.0047 N   0  0  0

+    3.6346   -1.3375    0.0021 C   0  0  0

+    3.3983    1.0651    0.0003 C   0  0  0

+   -0.6503    0.5915    0.0056 N   0  0  0

+    4.2074   -0.0682   -0.0007 C   0  0  0

+   -2.0102    0.4638    0.0036 C   0  0  0

+    5.5921    0.0680   -0.0044 N   0  0  0

+   -2.8200    1.6051    0.0045 C   0  0  0

+   -2.5931   -0.8080   -0.0052 C   0  0  0

+    6.1969    1.4023   -0.0074 C   0  0  0

+    6.4453   -1.1230   -0.0054 C   0  0  0

+   -4.1794    1.4781    0.0025 C   0  0  0

+   -3.9528   -0.9363   -0.0073 C   0  0  0

+   -4.7634    0.2052   -0.0005 C   0  0  0

+   -6.2272    0.0677   -0.0027 C   0  0  0

+   -6.7327   -1.0347   -0.0054 O   0  0  0

+    1.8330   -2.4245    0.0000 H   0  0  0

+    1.4350    1.7913    0.0000 H   0  0  0

+    4.2439   -2.1857    0.0000 H   0  0  0

+    3.8328    2.0148    0.0000 H   0  0  0

+   -2.3844    2.5543    0.0000 H   0  0  0

+   -1.9883   -1.6595    0.0000 H   0  0  0

+    7.1481    0.9711    0.0000 H   0  0  0

+    6.6281    2.3535    0.0000 H   0  0  0

+    5.2457    1.8335    0.0000 H   0  0  0

+    5.5963   -1.7312    0.0000 H   0  0  0

+    7.0535   -1.9720    0.0000 H   0  0  0

+    7.2943   -0.5148    0.0000 H   0  0  0

+   -4.7836    2.3300    0.0000 H   0  0  0

+   -4.3878   -1.8858    0.0000 H   0  0  0

+   -6.8317    0.9194    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  5  8  2  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+  9 12  2  0

+ 10 13  1  0

+ 10 14  1  0

+ 11 15  2  0

+ 12 16  1  0

+ 15 17  1  0

+ 17 18  1  0

+ 18 19  2  0

+  6  8  1  0

+ 16 17  2  0

+  2 20  1  0

+  3 21  1  0

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+  6 23  1  0

+ 11 24  1  0

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+ 14 29  1  0

+ 14 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 16 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+16354-55-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+   -0.4332   -0.0739   -0.0660 C   0  0  0

+    0.0394   -1.4552    0.0416 C   0  0  0

+    0.4695    0.9731   -0.1463 C   0  0  0

+   -1.8821    0.1756   -0.0806 C   0  0  0

+    1.4026   -1.7268    0.0646 C   0  0  0

+   -0.9377   -2.5396    0.1246 C   0  0  0

+    1.8419    0.7061   -0.1242 C   0  0  0

+   -0.0245    2.3926   -0.2575 C   0  0  0

+   -2.7705   -0.9164    0.0088 C   0  0  0

+   -2.3858    1.4734   -0.1811 C   0  0  0

+    2.3182   -0.6747   -0.0155 C   0  0  0

+    1.8901   -3.1484    0.1759 C   0  0  0

+   -2.2586   -2.2799    0.1031 C   0  0  0

+    2.7888    1.7465   -0.2039 C   0  0  0

+    0.0717    3.0745    1.1088 C   0  0  0

+   -4.1518   -0.6765   -0.0052 C   0  0  0

+   -3.7473    1.6766   -0.1919 C   0  0  0

+    3.7077   -0.9127    0.0045 C   0  0  0

+    4.1146    1.4494   -0.1793 C   0  0  0

+   -4.6215    0.6007   -0.1046 C   0  0  0

+    4.5684    0.1355   -0.0759 C   0  0  0

+   -0.6066   -3.5332    0.0000 H   0  0  0

+   -0.9409    2.8997    0.0000 H   0  0  0

+   -0.8254    1.7178    0.0000 H   0  0  0

+   -1.7319    2.2915    0.0000 H   0  0  0

+    0.8994   -3.4881    0.0000 H   0  0  0

+    2.2298   -4.1391    0.0000 H   0  0  0

+    2.8808   -2.8087    0.0000 H   0  0  0

+   -2.9356   -3.0790    0.0000 H   0  0  0

+    2.4733    2.7452    0.0000 H   0  0  0

+    1.1087    2.9282    0.0000 H   0  0  0

+    0.2180    4.1115    0.0000 H   0  0  0

+   -0.9653    3.2208    0.0000 H   0  0  0

+   -4.8226   -1.4808    0.0000 H   0  0  0

+   -4.1262    2.6530    0.0000 H   0  0  0

+    4.0735   -1.8940    0.0000 H   0  0  0

+    4.8125    2.2303    0.0000 H   0  0  0

+   -5.6546    0.7727    0.0000 H   0  0  0

+    5.5993   -0.0494    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  7 11  2  0

+  9 13  1  0

+ 17 20  1  0

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+  8 23  1  0

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+ 13 29  1  0

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+ 15 31  1  0

+ 15 32  1  0

+ 15 33  1  0

+ 16 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+ 19 37  1  0

+ 20 38  1  0

+ 21 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+141-78-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.3195   -0.4821    0.0000 O   0  0  0

+   -0.9467   -0.0367    0.0000 C   0  0  0

+    1.4216    0.4632    0.0000 C   0  0  0

+   -2.0906   -1.0178    0.0000 C   0  0  0

+   -1.1694    1.1509    0.0000 O   0  0  0

+    2.7479   -0.2997    0.0000 C   0  0  0

+    2.0678    1.3397    0.0000 H   0  0  0

+    0.6237    1.2043    0.0000 H   0  0  0

+   -2.7996   -0.1912    0.0000 H   0  0  0

+   -2.9172   -1.7268    0.0000 H   0  0  0

+   -1.3816   -1.8444    0.0000 H   0  0  0

+    2.2049   -1.2437    0.0000 H   0  0  0

+    3.6919   -0.8427    0.0000 H   0  0  0

+    3.2909    0.6443    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

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+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2784-94-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 35                          1 V2000

+   -0.9443   -0.1421   -0.2081 C   0  0  0

+   -2.2981    0.1474    0.0005 N   0  0  0

+    0.0280    0.5098    0.5385 C   0  0  0

+   -0.5742   -1.0855   -1.1577 C   0  0  0

+   -3.0507    0.8970   -1.0083 C   0  0  0

+   -2.9620   -0.2994    1.2277 C   0  0  0

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+    0.7609   -1.3709   -1.3635 C   0  0  0

+   -2.7408    2.3890   -0.8714 C   0  0  0

+   -3.4045   -1.7551    1.0671 C   0  0  0

+    1.7338   -0.7146   -0.6208 C   0  0  0

+    2.4000    0.9188    1.1288 N   0  3  0

+   -1.4432    2.6570   -1.4066 O   0  0  0

+   -2.2648   -2.6123    1.1588 O   0  0  0

+    3.0876   -1.0037   -0.8298 N   0  0  0

+    2.2292    1.1059    2.3201 O   0  0  0

+    3.4239    1.3033    0.5926 O   0  5  0

+    3.4782   -1.9944   -1.8358 C   0  0  0

+   -0.1435    1.4014    0.0000 H   0  0  0

+   -1.1617   -1.7777    0.0000 H   0  0  0

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+   -3.5562    0.1428    0.0000 H   0  0  0

+   -3.2273    0.5689    0.0000 H   0  0  0

+   -3.8699   -0.3001    0.0000 H   0  0  0

+    0.9336   -2.2622    0.0000 H   0  0  0

+   -2.8021    3.2949    0.0000 H   0  0  0

+   -3.6466    2.4513    0.0000 H   0  0  0

+   -4.2366   -1.3918    0.0000 H   0  0  0

+   -3.8621   -2.5393    0.0000 H   0  0  0

+   -0.5540    2.8406    0.0000 H   0  0  0

+   -1.5392   -3.1580    0.0000 H   0  0  0

+    3.6745   -0.3109    0.0000 H   0  0  0

+    2.6335   -2.3274    0.0000 H   0  0  0

+    3.8112   -2.8391    0.0000 H   0  0  0

+    4.3229   -1.6614    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+ 13 30  1  0

+ 14 31  1  0

+ 15 32  1  0

+ 18 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+150-69-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -1.0081   -0.5404   -0.2932 C   0  0  0

+   -0.3350   -1.6592    0.1795 C   0  0  0

+   -0.3045    0.6198   -0.5863 C   0  0  0

+   -2.3964   -0.5843   -0.4797 N   0  0  0

+    1.0336   -1.6170    0.3576 C   0  0  0

+    1.0645    0.6606   -0.4077 C   0  0  0

+   -3.1834    0.3466    0.0952 C   0  0  0

+    1.7362   -0.4572    0.0644 C   0  0  0

+   -4.5017    0.3794   -0.1828 N   0  0  0

+   -2.7040    1.1568    0.8647 O   0  0  0

+    3.0839   -0.4162    0.2404 O   0  0  0

+    3.5108    0.8928   -0.1420 C   0  0  0

+    5.0265    1.0064    0.0331 C   0  0  0

+   -0.8218   -2.5521    0.0000 H   0  0  0

+   -0.8166    1.4985    0.0000 H   0  0  0

+   -2.8099   -1.5135    0.0000 H   0  0  0

+    1.5464   -2.4953    0.0000 H   0  0  0

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+   -5.0320   -0.4884    0.0000 H   0  0  0

+    3.5669    1.9083    0.0000 H   0  0  0

+    2.5112    1.0801    0.0000 H   0  0  0

+    5.1025   -0.0078    0.0000 H   0  0  0

+    6.0407    1.0824    0.0000 H   0  0  0

+    4.9505    2.0206    0.0000 H   0  0  0

+  1  2  1  0

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+  9 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+86853-91-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 34                          1 V2000

+   -0.2398    0.0360   -0.0011 C   0  0  0

+   -1.6365    0.3057   -0.0014 C   0  0  0

+    0.6988    1.0505    0.0014 C   0  0  0

+   -0.0185   -1.3958    0.0022 C   0  0  0

+   -2.3677   -0.8834   -0.0056 C   0  0  0

+   -2.1101    1.6166    0.0016 C   0  0  0

+    2.0875    0.5871   -0.0005 C   0  0  0

+    0.2065    2.3645    0.0060 C   0  0  0

+   -1.3794   -1.9893    0.0032 C   0  0  0

+    1.2965   -1.7860    0.0032 C   0  0  0

+   -3.7419   -0.7039   -0.0071 C   0  0  0

+   -1.1391    2.6366    0.0055 C   0  0  0

+   -3.5096    1.7372   -0.0003 C   0  0  0

+    2.3336   -0.8125   -0.0013 C   0  0  0

+    3.1552    1.4822   -0.0020 C   0  0  0

+   -1.6389   -3.1771    0.0053 O   0  0  0

+   -4.2634    0.5920   -0.0040 C   0  0  0

+    3.6693   -1.2554   -0.0012 C   0  0  0

+    4.4478    1.0092   -0.0028 C   0  0  0

+    4.6939   -0.3586   -0.0030 C   0  0  0

+    0.8859    3.1615    0.0000 H   0  0  0

+    1.5380   -2.8051    0.0000 H   0  0  0

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+  1  2  1  0

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+ 13 25  1  0

+ 15 26  1  0

+ 17 27  1  0

+ 18 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+116374-64-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 50 52                          1 V2000

+   -0.6319   -0.3819   -0.4075 C   0  0  0

+   -1.9489   -0.0069   -0.0318 C   0  0  0

+    0.3361    0.6210   -0.6226 C   0  0  0

+   -0.3094   -1.7395   -0.5539 C   0  0  0

+   -2.9388   -1.0665    0.1865 C   0  0  0

+   -2.2789    1.2685    0.1192 N   0  0  0

+   -0.0607    1.9630   -0.4506 C   0  0  0

+    1.6240    0.3006   -0.9875 N   0  0  0

+   -1.2465   -2.7047   -0.3396 C   0  0  0

+    1.0642   -2.1273   -0.9461 N   0  3  0

+   -2.5496   -2.3898    0.0177 C   0  0  0

+   -4.3172   -0.7351    0.5773 C   0  0  0

+   -1.3977    2.2519   -0.0731 C   0  0  0

+    0.8493    3.0154   -0.6467 C   0  0  0

+    2.4177    0.2703    0.2482 C   0  0  0

+    1.4554   -1.9187   -2.0806 O   0  0  0

+    1.8033   -2.6549   -0.1344 O   0  5  0

+   -5.2170   -1.7194    0.7747 O   0  0  0

+   -4.6453    0.4264    0.7222 O   0  0  0

+   -1.7812    3.5967    0.0959 C   0  0  0

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+    6.2600   -1.4942    0.2755 C   0  0  0

+    1.4817   -0.7018    0.0000 H   0  0  0

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+    5.2516   -1.5848    0.0000 H   0  0  0

+    6.3506   -2.5026    0.0000 H   0  0  0

+    7.2684   -1.4036    0.0000 H   0  0  0

+  1  2  2  0

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+ 27 45  1  0

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+ 27 47  1  0

+ 28 48  1  0

+ 28 49  1  0

+ 28 50  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+122551-89-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+    0.0145    0.2957   -0.0040 C   0  0  0

+   -1.1913   -0.2684    0.0007 C   0  0  0

+   -0.1993    1.7913   -0.0128 C   0  0  0

+    1.3402   -0.4209    0.0044 C   0  0  0

+   -2.2203    0.7764   -0.0044 C   0  0  0

+   -1.4982   -1.9770    0.0114 Cl  0  0  0

+   -1.6407    1.9913   -0.0124 O   0  0  0

+    2.2742    0.0260   -1.4717 Cl  0  0  0

+    2.2719    0.0561    1.4724 Cl  0  0  0

+   -3.4188    0.5752   -0.0025 O   0  0  0

+    0.8499    1.8424    0.0000 H   0  0  0

+   -0.1525    2.8407    0.0000 H   0  0  0

+    1.3143   -1.4711    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5  7  1  0

+  3 11  1  0

+  3 12  1  0

+  4 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97629-28-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -0.7855    0.2457    0.0158 C   0  0  0

+   -0.1948   -1.0086   -0.0568 C   0  0  0

+    0.0031    1.3776    0.0821 C   0  0  0

+   -2.2603    0.3703    0.0159 N   0  3  0

+    1.1891   -1.1252   -0.0622 C   0  0  0

+   -0.9941   -2.1560   -0.1241 N   0  0  0

+    1.3866    1.2611    0.0763 C   0  0  0

+   -2.8127    1.0670   -0.8166 O   0  0  0

+   -2.9216   -0.2239    0.8484 O   0  5  0

+    1.9775    0.0064    0.0036 C   0  0  0

+    1.8303   -2.4867   -0.1405 C   0  0  0

+    2.1860    2.4085    0.1440 N   0  0  0

+    3.4792   -0.1201   -0.0022 C   0  0  0

+   -0.4396    2.3201    0.0000 H   0  0  0

+   -2.0317   -2.0677    0.0000 H   0  0  0

+   -0.5518   -3.0987    0.0000 H   0  0  0

+    0.8882   -2.9304    0.0000 H   0  0  0

+    2.2740   -3.4288    0.0000 H   0  0  0

+    2.7724   -2.0430    0.0000 H   0  0  0

+    3.2235    2.3202    0.0000 H   0  0  0

+    1.7437    3.3512    0.0000 H   0  0  0

+    3.3918   -1.1577    0.0000 H   0  0  0

+    4.5168   -0.2075    0.0000 H   0  0  0

+    3.5666    0.9175    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  7 12  1  0

+ 10 13  1  0

+  7 10  1  0

+  3 14  1  0

+  6 15  1  0

+  6 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+129134-96-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 55                          1 V2000

+    0.2320    0.5976    0.2146 C   0  0  0

+   -0.9902    1.2679    0.2960 C   0  0  0

+    1.4820    1.1875   -0.0063 C   0  0  0

+    0.4221   -0.8474    0.3401 C   0  0  0

+   -2.2034    0.4241    0.5492 C   0  0  2

+   -0.9249    2.6162    0.1362 C   0  0  0

+    2.3759    0.1597   -0.0037 N   0  0  0

+    1.5156    2.5719   -0.1647 C   0  0  0

+    1.7239   -1.0468    0.2028 C   0  0  0

+   -0.7872   -1.7163    0.5712 C   0  0  0

+   -2.0144   -0.9901   -0.0001 C   0  0  1

+   -3.4171    1.0745   -0.1248 C   0  0  0

+    0.3013    3.2406   -0.0879 C   0  0  0

+    3.8211    0.3078   -0.1924 C   0  0  0

+   -3.2079   -1.7983    0.2807 N   0  0  0

+   -4.6408    0.1743    0.0652 C   0  0  2

+    4.5578   -0.2258    1.0487 C   0  0  0

+    4.2760   -0.5617   -1.3827 C   0  0  0

+   -4.3216   -1.2207   -0.4775 C   0  0  0

+   -2.9581   -3.1308   -0.2851 C   0  0  0

+   -5.8286    0.7600   -0.7009 C   0  0  0

+    5.4346   -1.4010    0.5693 C   0  0  0

+    5.6496   -1.1238   -0.9394 C   0  0  0

+   -3.0571   -0.1674    0.0000 H   0  0  0

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+    4.0905    1.3109    0.0000 H   0  0  0

+   -5.4556   -0.4697    0.0000 H   0  0  0

+    5.5717   -0.0008    0.0000 H   0  0  0

+    4.7685    0.7912    0.0000 H   0  0  0

+    3.2565   -0.7598    0.0000 H   0  0  0

+    4.1741   -1.5953    0.0000 H   0  0  0

+   -5.3602   -1.2108    0.0000 H   0  0  0

+   -4.5725   -2.2285    0.0000 H   0  0  0

+   -3.9789   -3.3222    0.0000 H   0  0  0

+   -2.7667   -4.1516    0.0000 H   0  0  0

+   -1.9373   -2.9394    0.0000 H   0  0  0

+   -5.3693    1.6915    0.0000 H   0  0  0

+   -6.7601    1.2193    0.0000 H   0  0  0

+   -6.2879   -0.1715    0.0000 H   0  0  0

+    4.6614   -2.0944    0.0000 H   0  0  0

+    6.1947   -2.1087    0.0000 H   0  0  0

+    6.5244   -1.6836    0.0000 H   0  0  0

+    6.1281   -0.2020    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  1  0

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+  4 10  1  0

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+ 18 23  1  0

+  7  9  1  0

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+ 16 19  1  0

+ 22 23  1  0

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+ 10 28  1  0

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+ 21 46  1  0

+ 21 47  1  0

+ 22 48  1  0

+ 22 49  1  0

+ 23 50  1  0

+ 23 51  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+619-15-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -1.4870    0.1049   -0.0059 C   0  0  0

+   -0.7437   -1.0562    0.0925 C   0  0  0

+   -0.8492    1.3272   -0.1104 C   0  0  0

+   -2.9657    0.0394   -0.0056 N   0  3  0

+    0.6375   -0.9954    0.0864 C   0  0  0

+    0.5315    1.3879   -0.1165 C   0  0  0

+   -3.6207    1.0626   -0.0923 O   0  0  0

+   -3.5275   -1.0378    0.0814 O   0  5  0

+    1.2750    0.2264   -0.0181 C   0  0  0

+    1.4479   -2.2614    0.1942 C   0  0  0

+    2.7538    0.2914   -0.0246 N   0  3  0

+    3.3450    0.8034    0.9091 O   0  0  0

+    3.3794   -0.1670   -0.9637 O   0  5  0

+   -1.2200   -1.9740    0.0000 H   0  0  0

+   -1.4045    2.1995    0.0000 H   0  0  0

+    1.0078    2.3057    0.0000 H   0  0  0

+    0.5770   -2.8189    0.0000 H   0  0  0

+    2.0054   -3.1323    0.0000 H   0  0  0

+    2.3188   -1.7039    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

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+  5 10  1  0

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+ 11 12  2  0

+ 11 13  1  0

+  6  9  1  0

+  2 14  1  0

+  3 15  1  0

+  6 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+98033-25-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+    0.0355   -0.7446    0.0020 C   0  0  0

+   -1.1229    0.0597    0.0010 C   0  0  0

+    1.3754   -0.1583    0.0014 C   0  0  0

+   -0.0923   -2.1483   -0.0024 C   0  0  0

+   -2.3813   -0.5554    0.0011 C   0  0  0

+   -1.3339    1.3976    0.0006 N   0  0  0

+    2.4961   -1.0212    0.0020 C   0  0  0

+    1.5668    1.2258   -0.0003 C   0  0  0

+   -1.3736   -2.7295   -0.0073 C   0  0  0

+    1.0661   -2.9590   -0.0014 C   0  0  0

+   -2.4859   -1.9472    0.0015 C   0  0  0

+   -3.3059    0.4692    0.0008 N   0  0  0

+   -2.6135    1.6389    0.0005 C   0  0  0

+    2.3031   -2.4210    0.0037 C   0  0  0

+    3.7870   -0.4723    0.0015 C   0  0  0

+    2.8490    1.7354   -0.0012 C   0  0  0

+   -4.7636    0.3232    0.0003 C   0  0  0

+   -3.2348    3.0118    0.0001 C   0  0  0

+    3.9517    0.8799    0.0003 C   0  0  0

+    3.0397    3.0808   -0.0033 O   0  0  0

+    0.7421    1.8724    0.0000 H   0  0  0

+   -1.4715   -3.7729    0.0000 H   0  0  0

+    0.9613   -4.0017    0.0000 H   0  0  0

+   -3.4334   -2.3949    0.0000 H   0  0  0

+    3.1381   -3.0542    0.0000 H   0  0  0

+    4.6244   -1.1023    0.0000 H   0  0  0

+   -4.8680    1.3659    0.0000 H   0  0  0

+   -5.8063    0.2188    0.0000 H   0  0  0

+   -4.6592   -0.7195    0.0000 H   0  0  0

+   -2.2801    3.4439    0.0000 H   0  0  0

+   -3.6669    3.9665    0.0000 H   0  0  0

+   -4.1895    2.5797    0.0000 H   0  0  0

+    4.9190    1.2830    0.0000 H   0  0  0

+    3.1868    4.1184    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

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+  4 10  1  0

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+ 15 19  2  0

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+  9 11  2  0

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+ 17 27  1  0

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+ 17 29  1  0

+ 18 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67-64-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+    0.0000    0.0235   -0.0015 C   0  0  0

+   -1.3051    0.7770    0.0005 C   0  0  0

+    1.3051    0.7770    0.0005 C   0  0  0

+    0.0000   -1.1841    0.0004 O   0  0  0

+   -0.7400    1.7558    0.0000 H   0  0  0

+   -2.2839    1.3421    0.0000 H   0  0  0

+   -1.8702   -0.2018    0.0000 H   0  0  0

+    1.8702   -0.2018    0.0000 H   0  0  0

+    2.2839    1.3421    0.0000 H   0  0  0

+    0.7400    1.7558    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+115459-65-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    0.1863   -0.5554   -0.0300 C   0  0  0

+    1.1630   -1.5458    0.0897 C   0  0  0

+    0.5680    0.7842   -0.1303 C   0  0  0

+   -1.2441   -0.9233   -0.0567 C   0  0  0

+    2.4973   -1.1956    0.1082 C   0  0  0

+    1.9055    1.1202   -0.1104 C   0  0  0

+   -2.1840    0.0348   -0.1723 O   0  0  0

+   -1.5728   -2.0898    0.0257 O   0  0  0

+    2.8684    0.1334    0.0085 C   0  0  0

+   -3.5900   -0.3269   -0.1985 C   0  0  0

+    4.3019    0.5016    0.0296 N   0  3  0

+   -4.4395    0.9382   -0.3357 C   0  0  1

+    4.6317    1.6709   -0.0581 O   0  0  0

+    5.1517   -0.3646    0.1345 O   0  5  0

+   -5.9210    0.5571   -0.3633 C   0  0  0

+   -5.2849    1.0706    0.8088 O   0  0  0

+    0.8892   -2.5435    0.0000 H   0  0  0

+   -0.1520    1.5272    0.0000 H   0  0  0

+    3.2231   -1.9329    0.0000 H   0  0  0

+    2.1872    2.1157    0.0000 H   0  0  0

+   -4.5086   -0.8030    0.0000 H   0  0  0

+   -3.2207   -1.2934    0.0000 H   0  0  0

+   -3.8834    1.8107    0.0000 H   0  0  0

+   -6.8237    1.0626    0.0000 H   0  0  0

+   -6.0545   -0.4689    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

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+  6  9  1  0

+ 15 16  1  0

+  2 17  1  0

+  3 18  1  0

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+  6 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 15 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92-93-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -0.5682    0.0003   -0.0016 C   0  0  0

+   -2.0521    0.0005   -0.0020 C   0  0  0

+    0.1311    1.1640   -0.3140 C   0  0  0

+    0.1308   -1.1625    0.3169 C   0  0  0

+   -2.7513   -1.0943   -0.5055 C   0  0  0

+   -2.7514    1.0934    0.5066 C   0  0  0

+    1.5115    1.1581   -0.3122 C   0  0  0

+    1.5108   -1.1570    0.3156 C   0  0  0

+   -4.1317   -1.0890   -0.5029 C   0  0  0

+   -4.1314    1.0880    0.5042 C   0  0  0

+    2.2002   -0.0001   -0.0010 C   0  0  0

+   -4.8206    0.0005   -0.0018 C   0  0  0

+    3.6804   -0.0004   -0.0007 N   0  3  0

+    4.2892   -1.0192    0.2731 O   0  0  0

+    4.2896    1.0182   -0.2742 O   0  5  0

+   -0.3663    2.0477    0.0000 H   0  0  0

+   -0.3667   -2.0462    0.0000 H   0  0  0

+   -2.2657   -1.9846    0.0000 H   0  0  0

+   -2.2663    1.9839    0.0000 H   0  0  0

+    2.0148    2.0385    0.0000 H   0  0  0

+    2.0135   -2.0377    0.0000 H   0  0  0

+   -4.6227   -1.9763    0.0000 H   0  0  0

+   -4.6220    1.9755    0.0000 H   0  0  0

+   -5.8347    0.0010    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+  6 19  1  0

+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2687-25-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 19                          1 V2000

+   -0.0240   -0.7124   -0.0014 C   0  0  0

+   -1.2343   -0.0358   -0.0006 C   0  0  0

+    1.1717    0.0056   -0.0009 C   0  0  0

+   -0.0023   -2.1124    0.0031 N   0  0  0

+   -1.2534    1.3468    0.0007 C   0  0  0

+   -2.5289   -0.8073   -0.0017 C   0  0  0

+    1.1432    1.3920    0.0004 C   0  0  0

+    2.3973   -0.6715   -0.0012 N   0  0  0

+   -0.0682    2.0585    0.0012 C   0  0  0

+   -0.8948   -2.6463    0.0000 H   0  0  0

+    0.9063   -2.6184    0.0000 H   0  0  0

+   -2.1620    1.8528    0.0000 H   0  0  0

+   -3.0613    0.0861    0.0000 H   0  0  0

+   -3.4223   -1.3397    0.0000 H   0  0  0

+   -1.9965   -1.7007    0.0000 H   0  0  0

+    2.0330    1.9304    0.0000 H   0  0  0

+    2.4169   -1.7113    0.0000 H   0  0  0

+    3.2880   -0.1346    0.0000 H   0  0  0

+   -0.0879    3.0983    0.0000 H   0  0  0

+  1  2  1  0

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+  7 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+106-43-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -2.0169   -0.0001    0.0018 C   0  0  0

+   -1.3261   -1.1973    0.0013 C   0  0  0

+   -1.3259    1.1975    0.0014 C   0  0  0

+   -3.5239   -0.0001   -0.0037 C   0  0  0

+    0.0562   -1.1979    0.0006 C   0  0  0

+    0.0560    1.1981    0.0006 C   0  0  0

+    0.7482   -0.0001    0.0002 C   0  0  0

+    2.4842    0.0000   -0.0008 Cl  0  0  0

+   -1.8450   -2.0954    0.0000 H   0  0  0

+   -1.8448    2.0956    0.0000 H   0  0  0

+   -3.5239    1.0371    0.0000 H   0  0  0

+   -4.5611   -0.0001    0.0000 H   0  0  0

+   -3.5239   -1.0373    0.0000 H   0  0  0

+    0.5745   -2.0964    0.0000 H   0  0  0

+    0.5743    2.0966    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  5  7  2  0

+  7  8  1  0

+  6  7  1  0

+  2  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+10213-75-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 33                          1 V2000

+    1.1622    0.5758   -0.0873 C   0  0  0

+   -0.0982   -0.2246   -0.4212 C   0  0  0

+    2.3728   -0.0755   -0.7591 C   0  0  0

+    1.0058    2.0097   -0.5977 C   0  0  0

+   -1.2289    0.3837    0.2063 O   0  0  0

+    3.3713   -0.5212    0.3110 C   0  0  0

+    1.1949    2.9878    0.5635 C   0  0  0

+   -2.3684   -0.4055   -0.1413 C   0  0  0

+    4.5304   -1.2678   -0.3524 C   0  0  0

+   -3.6200    0.1948    0.5021 C   0  0  0

+    5.5289   -1.7135    0.7178 C   0  0  0

+   -4.7937   -0.6181    0.1441 C   0  0  0

+   -5.6996   -1.2455   -0.1323 N   0  0  0

+    2.0185    1.1528    0.0000 H   0  0  0

+   -0.7346   -1.0377    0.0000 H   0  0  0

+    0.5952   -0.9897    0.0000 H   0  0  0

+    1.5081   -0.6398    0.0000 H   0  0  0

+    2.4545   -1.1048    0.0000 H   0  0  0

+    0.1623    2.6052    0.0000 H   0  0  0

+    0.1162    1.4856    0.0000 H   0  0  0

+    4.2644   -0.0030    0.0000 H   0  0  0

+    3.3166    0.5099    0.0000 H   0  0  0

+    2.2087    2.7918    0.0000 H   0  0  0

+    1.3909    4.0016    0.0000 H   0  0  0

+    0.1811    3.1838    0.0000 H   0  0  0

+   -2.9682   -1.2460    0.0000 H   0  0  0

+   -1.6435   -1.1407    0.0000 H   0  0  0

+    3.6373   -1.7860    0.0000 H   0  0  0

+    4.5851   -2.2989    0.0000 H   0  0  0

+   -3.0202    1.0353    0.0000 H   0  0  0

+   -4.3449    0.9300    0.0000 H   0  0  0

+    5.1080   -2.6564    0.0000 H   0  0  0

+    6.4718   -2.1344    0.0000 H   0  0  0

+    5.9498   -0.7706    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  8 10  1  0

+  9 11  1  0

+ 10 12  1  0

+ 12 13  3  0

+  1 14  1  0

+  2 15  1  0

+  2 16  1  0

+  3 17  1  0

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+  4 19  1  0

+  4 20  1  0

+  6 21  1  0

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+  9 29  1  0

+ 10 30  1  0

+ 10 31  1  0

+ 11 32  1  0

+ 11 33  1  0

+ 11 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+75321-20-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -0.5528    0.0427   -0.0037 C   0  0  0

+   -1.8567    0.0940   -0.0033 C   0  0  0

+    0.2395    1.2867   -0.0220 C   0  0  0

+    0.1466   -1.2546    0.0203 C   0  0  0

+   -2.5487    1.3965   -0.0212 C   0  0  0

+   -2.6559   -1.1443    0.0155 C   0  0  0

+    1.7076    1.1615   -0.0208 C   0  0  0

+   -0.3713    2.4474   -0.0381 C   0  0  0

+    1.4588   -1.2713    0.0199 C   0  0  0

+   -0.6454   -2.4958    0.0437 C   0  0  0

+   -1.8486    2.5056   -0.0377 C   0  0  0

+   -4.0221    1.3870   -0.0191 C   0  0  0

+   -1.9640   -2.4441    0.0327 C   0  0  0

+   -3.9655   -1.0578    0.0159 C   0  0  0

+    2.2527   -0.0361   -0.0038 C   0  0  0

+    2.4887    2.2685   -0.0376 N   0  3  0

+    2.1007   -2.4644    0.0420 N   0  3  0

+   -4.6597    0.2360   -0.0018 C   0  0  0

+    3.3978    2.3603   -0.8429 O   0  0  0

+    2.2816    3.1719    0.7527 O   0  5  0

+    2.8954   -2.7120    0.9311 O   0  0  0

+    1.8829   -3.2893   -0.8273 O   0  5  0

+    0.1709    3.3067    0.0000 H   0  0  0

+   -0.1745   -3.3962    0.0000 H   0  0  0

+   -2.3216    3.4049    0.0000 H   0  0  0

+   -4.5408    2.2608    0.0000 H   0  0  0

+   -2.5041   -3.3048    0.0000 H   0  0  0

+   -4.5157   -1.9121    0.0000 H   0  0  0

+    3.2662   -0.1093    0.0000 H   0  0  0

+   -5.6758    0.2428    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

+  5 11  2  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  2  0

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+ 12 18  2  0

+ 16 19  2  0

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+  8 11  1  0

+  9 15  1  0

+ 10 13  2  0

+ 14 18  1  0

+  8 23  1  0

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+ 11 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+117-39-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -2.3275    0.4384    0.0409 C   0  0  0

+   -1.7125   -0.8152   -0.1215 C   0  0  0

+   -1.4747    1.6352    0.1193 C   0  0  0

+   -3.7227    0.5331    0.1307 C   0  0  0

+   -0.3680   -0.8982   -0.2013 O   0  0  0

+   -2.4989   -1.9549   -0.1975 C   0  0  0

+   -0.0718    1.4446    0.0249 C   0  0  0

+   -1.9555    2.7483    0.2604 O   0  0  0

+   -4.4889   -0.6149    0.0585 C   0  0  0

+   -4.3170    1.7430    0.2879 O   0  0  0

+    0.4244    0.1852   -0.1309 C   0  0  0

+   -3.8785   -1.8530   -0.1134 C   0  0  0

+    0.7713    2.5109    0.0900 O   0  0  0

+    1.8846    0.0042   -0.2268 C   0  0  0

+   -4.6410   -2.9736   -0.1891 O   0  0  0

+    2.6036   -0.4835    0.8682 C   0  0  0

+    2.5525    0.3146   -1.4147 C   0  0  0

+    3.9718   -0.6511    0.7729 C   0  0  0

+    3.9176    0.1448   -1.5023 C   0  0  0

+    4.6319   -0.3341   -0.4129 C   0  0  0

+    4.6745   -1.1250    1.8364 O   0  0  0

+    5.9776   -0.4992   -0.5045 O   0  0  0

+   -2.0592   -2.8732    0.0000 H   0  0  0

+   -5.5049   -0.5485    0.0000 H   0  0  0

+   -4.7659    2.6569    0.0000 H   0  0  0

+    1.4028    3.3096    0.0000 H   0  0  0

+   -5.2138   -3.8154    0.0000 H   0  0  0

+    2.2459   -1.4368    0.0000 H   0  0  0

+    2.3947    1.3205    0.0000 H   0  0  0

+    4.2736    1.0987    0.0000 H   0  0  0

+    5.5186   -1.6943    0.0000 H   0  0  0

+    6.9882   -0.6232    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  4 10  1  0

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+  6 12  2  0

+  7 13  1  0

+ 11 14  1  0

+ 12 15  1  0

+ 14 16  2  0

+ 14 17  1  0

+ 16 18  1  0

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+ 18 20  2  0

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+ 20 22  1  0

+  7 11  2  0

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+ 19 20  1  0

+  6 23  1  0

+  9 24  1  0

+ 10 25  1  0

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+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 19 30  1  0

+ 21 31  1  0

+ 22 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75776-00-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 43                          1 V2000

+    0.8375    0.0016   -0.7682 C   0  0  0

+    1.4305   -1.2069   -0.3515 C   0  0  0

+    1.4378    1.2060   -0.3491 C   0  0  0

+   -0.2880    0.0057   -1.5634 N   0  0  0

+    2.5930   -1.1692    0.4628 C   0  0  0

+    0.8869   -2.4461   -0.7303 C   0  0  0

+    2.5999    1.1599    0.4649 C   0  0  0

+    0.9016    2.4491   -0.7256 C   0  0  0

+   -1.5588    0.0059   -0.9774 C   0  0  0

+    3.1260   -0.0067    0.8353 N   0  0  0

+    3.1761   -2.3857    0.8726 C   0  0  0

+    1.4797   -3.5977   -0.3132 C   0  0  0

+    3.1902    2.3721    0.8771 C   0  0  0

+    1.5011    3.5965   -0.3064 C   0  0  0

+   -2.6934    0.0100   -1.7791 C   0  0  0

+   -1.6858   -0.0038    0.4056 C   0  0  0

+    2.6223   -3.5653    0.4861 C   0  0  0

+    2.6435    3.5557    0.4928 C   0  0  0

+   -3.9469    0.0098   -1.2010 C   0  0  0

+   -2.9397   -0.0040    0.9837 C   0  0  0

+   -4.0738    0.0054    0.1823 C   0  0  0

+   -5.3443    0.0057    0.7682 N   0  0  0

+   -5.4782    0.0011    2.2271 C   0  0  0

+   -0.2862    0.9587    0.0000 H   0  0  0

+   -0.0656   -2.4756    0.0000 H   0  0  0

+   -0.0507    2.4845    0.0000 H   0  0  0

+    4.1291   -2.3819    0.0000 H   0  0  0

+    0.9950   -4.4182    0.0000 H   0  0  0

+    4.1431    2.3623    0.0000 H   0  0  0

+    1.0220    4.4203    0.0000 H   0  0  0

+   -2.6918    0.9630    0.0000 H   0  0  0

+   -1.6494   -0.9561    0.0000 H   0  0  0

+    3.1446   -4.3624    0.0000 H   0  0  0

+    3.1712    4.3492    0.0000 H   0  0  0

+   -3.9635    0.9626    0.0000 H   0  0  0

+   -2.9436   -0.9570    0.0000 H   0  0  0

+   -5.3605    0.9585    0.0000 H   0  0  0

+   -5.5109    0.9535    0.0000 H   0  0  0

+   -6.4306   -0.0316    0.0000 H   0  0  0

+   -5.4455   -0.9513    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  2  0

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+  7 13  1  0

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+ 13 18  2  0

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+ 19 21  1  0

+ 21 22  1  0

+ 22 23  1  0

+  7 10  1  0

+ 12 17  1  0

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+ 20 21  2  0

+  4 24  1  0

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+ 17 33  1  0

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+ 19 35  1  0

+ 20 36  1  0

+ 22 37  1  0

+ 23 38  1  0

+ 23 39  1  0

+ 23 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1072-83-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.0306    0.0164   -0.0013 C   0  0  0

+   -1.3827   -0.0047   -0.0004 C   0  0  0

+    0.8336    1.1440   -0.0001 C   0  0  0

+    0.8633   -1.0824    0.0026 N   0  0  0

+   -2.1168   -1.3208   -0.0019 C   0  0  0

+   -2.0055    1.0379    0.0015 O   0  0  0

+    2.1572    0.7007   -0.0016 C   0  0  0

+    2.1427   -0.6556    0.0002 C   0  0  0

+    0.5132    2.1293    0.0000 H   0  0  0

+    0.5569   -2.0722    0.0000 H   0  0  0

+   -3.0217   -0.8161    0.0000 H   0  0  0

+   -2.6215   -2.2257    0.0000 H   0  0  0

+   -1.2119   -1.8255    0.0000 H   0  0  0

+    3.0014    1.3014    0.0000 H   0  0  0

+    2.9801   -1.2658    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  3  7  1  0

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+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  5 13  1  0

+  7 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+141511-31-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 42                          1 V2000

+   -0.2748   -0.0510   -0.0029 C   0  0  0

+   -1.7417   -0.1300   -0.0022 C   0  0  0

+    0.3463    1.2233   -0.0013 C   0  0  0

+    0.4966   -1.2062    0.0005 C   0  0  0

+   -2.4975    1.0619    0.0002 C   0  0  0

+   -2.3957   -1.3635   -0.0033 C   0  0  0

+    1.7391    1.3173   -0.0011 C   0  0  0

+   -0.4740    2.4312    0.0011 C   0  0  0

+    1.8889   -1.1122    0.0003 C   0  0  0

+   -1.8202    2.3546    0.0014 C   0  0  0

+   -3.8966    0.9875    0.0010 C   0  0  0

+   -3.7717   -1.4042   -0.0021 C   0  0  0

+    2.5103    0.1624   -0.0023 C   0  0  0

+    2.7090   -2.3203    0.0045 C   0  0  0

+   -4.5135   -0.2299   -0.0005 C   0  0  0

+    3.9772    0.2409   -0.0015 C   0  0  0

+    4.0552   -2.2438    0.0048 C   0  0  0

+   -5.9920   -0.2997    0.0008 N   0  3  0

+    4.7322   -0.9512   -0.0022 C   0  0  0

+    4.6326    1.4739    0.0005 C   0  0  0

+   -6.5506   -1.3821   -0.0006 O   0  0  0

+   -6.6501    0.7252    0.0033 O   0  5  0

+    6.1319   -0.8756   -0.0014 C   0  0  0

+    5.9982    1.5157    0.0017 C   0  0  0

+    6.7445    0.3440    0.0001 C   0  0  0

+    0.0343   -2.1457    0.0000 H   0  0  0

+   -1.8427   -2.2527    0.0000 H   0  0  0

+    2.2015    2.2568    0.0000 H   0  0  0

+   -0.0104    3.3701    0.0000 H   0  0  0

+   -2.3875    3.2347    0.0000 H   0  0  0

+   -4.4682    1.8648    0.0000 H   0  0  0

+   -4.2635   -2.3286    0.0000 H   0  0  0

+    2.2452   -3.2591    0.0000 H   0  0  0

+    4.6225   -3.1239    0.0000 H   0  0  0

+    4.0796    2.3631    0.0000 H   0  0  0

+    6.7054   -1.7517    0.0000 H   0  0  0

+    6.4878    2.4413    0.0000 H   0  0  0

+    7.7903    0.3972    0.0000 H   0  0  0

+  1  2  1  0

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+  2  5  1  0

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+  3  7  1  0

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+  8 10  2  0

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+ 10 30  1  0

+ 11 31  1  0

+ 12 32  1  0

+ 14 33  1  0

+ 17 34  1  0

+ 20 35  1  0

+ 23 36  1  0

+ 24 37  1  0

+ 25 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+19473-49-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 18                          1 V2000

+   -1.6729   -0.9095   -0.5905 C   0  0  1

+   -2.6415    0.0233    0.1392 C   0  0  0

+   -0.4823   -1.1866    0.2909 C   0  0  0

+   -2.3533   -2.1726   -0.9058 N   0  0  0

+   -3.8502    0.3047   -0.7557 C   0  0  0

+    0.5956   -0.3889    0.2332 O   0  0  0

+   -0.4982   -2.1269    1.0496 O   0  0  0

+   -4.8043    1.2234   -0.0370 C   0  0  0

+   -4.5410    1.6181    1.0907 O   0  0  0

+   -5.8423    1.5747   -0.5812 O   0  0  0

+    9.1840    0.6688   -0.1161 K   0  3  0

+   -1.2286   -0.0916    0.0000 H   0  0  0

+   -1.8074    0.4364    0.0000 H   0  0  0

+   -2.7488    0.9479    0.0000 H   0  0  0

+   -3.2837   -2.2000    0.0000 H   0  0  0

+   -1.8643   -2.9646    0.0000 H   0  0  0

+   -4.6842   -0.1085    0.0000 H   0  0  0

+   -3.7428   -0.6199    0.0000 H   0  0  0

+    1.3438    0.1648    0.0000 H   0  0  0

+   -6.7239    1.8731    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

+  5  8  1  0

+  8  9  2  0

+  8 10  1  0

+  1 12  1  0

+  2 13  1  0

+  2 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+146795-36-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+   -1.0643   -0.2532    0.0714 C   0  0  0

+   -2.2204    0.6061    0.0177 C   0  0  0

+    0.3000    0.2964    0.1207 C   0  0  0

+   -1.2938   -1.6135    0.0804 C   0  0  0

+   -3.4272    0.0083   -0.0249 C   0  0  0

+    1.3599   -0.5347    0.1703 N   0  0  0

+    0.4711    1.5007    0.1167 O   0  0  0

+   -3.0207   -1.7253    0.0181 S   0  0  0

+   -4.7652    0.6388   -0.0830 N   0  3  0

+    2.6572   -0.0195    0.0842 C   0  0  0

+   -5.7650   -0.0561   -0.1167 O   0  0  0

+   -4.8664    1.8525   -0.0973 O   0  5  0

+    3.7434   -0.8805   -0.0003 C   0  0  0

+    2.8611    1.3543    0.0771 C   0  0  0

+    5.0250   -0.3675   -0.0859 C   0  0  0

+    4.1431    1.8614   -0.0086 C   0  0  0

+    5.2241    1.0035   -0.0873 C   0  0  0

+    6.0830   -1.2036   -0.1677 F   0  0  0

+   -2.1277    1.6373    0.0000 H   0  0  0

+   -0.6002   -2.3821    0.0000 H   0  0  0

+    1.2119   -1.5594    0.0000 H   0  0  0

+    3.5941   -1.9050    0.0000 H   0  0  0

+    2.0500    1.9978    0.0000 H   0  0  0

+    4.2948    2.8856    0.0000 H   0  0  0

+    6.1864    1.3855    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  9 11  2  0

+  9 12  1  0

+ 10 13  1  0

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+ 14 16  1  0

+ 15 17  1  0

+ 15 18  1  0

+  5  8  1  0

+ 16 17  2  0

+  2 19  1  0

+  4 20  1  0

+  6 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 16 24  1  0

+ 17 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5410-97-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+   -0.4828   -0.6212   -0.0010 C   0  0  0

+   -1.9546   -0.5175   -0.0007 C   0  0  0

+   -0.0094    0.6985   -0.0003 C   0  0  0

+    0.4111   -1.6862    0.0032 C   0  0  0

+   -2.2382    0.8552    0.0001 C   0  0  0

+   -2.9893   -1.4469   -0.0015 C   0  0  0

+   -1.0705    1.5350    0.0003 O   0  0  0

+    1.3612    0.9266    0.0000 C   0  0  0

+    1.7685   -1.4402    0.0015 C   0  0  0

+   -3.5638    1.2733    0.0010 C   0  0  0

+   -4.2984   -1.0132   -0.0015 C   0  0  0

+    2.2392   -0.1372   -0.0003 C   0  0  0

+   -4.5819    0.3434    0.0010 C   0  0  0

+    3.6977    0.1157   -0.0004 N   0  3  0

+    4.4779   -0.8196   -0.0007 O   0  0  0

+    4.1176    1.2590   -0.0002 O   0  5  0

+    0.0580   -2.6636    0.0000 H   0  0  0

+   -2.7768   -2.4642    0.0000 H   0  0  0

+    1.7253    1.9000    0.0000 H   0  0  0

+    2.4394   -2.2339    0.0000 H   0  0  0

+   -3.7879    2.2881    0.0000 H   0  0  0

+   -5.0739   -1.7050    0.0000 H   0  0  0

+   -5.5709    0.6627    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  8 12  1  0

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+ 12 14  1  0

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+  5  7  1  0

+  9 12  2  0

+ 11 13  1  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+104-83-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.9676    0.0032   -0.6013 C   0  0  0

+   -0.2924   -1.1951   -0.4604 C   0  0  0

+   -0.2913    1.1996   -0.4539 C   0  0  0

+   -2.4401    0.0048   -0.9218 C   0  0  0

+    1.0591   -1.1973   -0.1722 C   0  0  0

+    1.0606    1.1987   -0.1655 C   0  0  0

+   -3.3889   -0.0030    0.6114 Cl  0  0  0

+    1.7367    0.0001   -0.0245 C   0  0  0

+    3.4346   -0.0018    0.3371 Cl  0  0  0

+   -0.8136   -2.0853    0.0000 H   0  0  0

+   -0.8109    2.0908    0.0000 H   0  0  0

+   -1.9261    0.8992    0.0000 H   0  0  0

+   -2.9605    0.8955    0.0000 H   0  0  0

+    1.5780   -2.0889    0.0000 H   0  0  0

+    1.5812    2.0893    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  8  9  1  0

+  6  8  2  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+135-73-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    1.8043    0.4336   -0.0929 C   0  0  0

+    2.6664   -0.7710    0.1839 C   0  0  0

+    2.3189    1.5033   -0.3417 O   0  0  0

+    0.3398    0.3109   -0.0673 C   0  0  0

+    4.5616   -0.2626    0.0617 Br  0  0  0

+   -0.4622    1.4293   -0.3243 C   0  0  0

+   -0.2554   -0.9260    0.2084 C   0  0  0

+   -1.8329    1.3090   -0.2991 C   0  0  0

+   -1.6160   -1.0406    0.2323 C   0  0  0

+   -2.4184    0.0737   -0.0177 C   0  0  0

+   -3.8948   -0.0565    0.0096 C   0  0  0

+   -4.5073   -1.1900   -0.5229 C   0  0  0

+   -4.6760    0.9518    0.5731 C   0  0  0

+   -5.8823   -1.3055   -0.4947 C   0  0  0

+   -6.0497    0.8252    0.5956 C   0  0  0

+   -6.6524   -0.2995    0.0605 C   0  0  0

+    1.7633   -1.2661    0.0000 H   0  0  0

+    3.0501   -1.7267    0.0000 H   0  0  0

+   -0.0323    2.3652    0.0000 H   0  0  0

+    0.3288   -1.7741    0.0000 H   0  0  0

+   -2.4211    2.1544    0.0000 H   0  0  0

+   -2.0466   -1.9761    0.0000 H   0  0  0

+   -3.9433   -2.0517    0.0000 H   0  0  0

+   -4.2656    1.8964    0.0000 H   0  0  0

+   -6.2992   -2.2472    0.0000 H   0  0  0

+   -6.6187    1.6836    0.0000 H   0  0  0

+   -7.6789   -0.3825    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  2  0

+  4  1  1  0

+  5  2  1  0

+  6  4  2  0

+  7  4  1  0

+  8  6  1  0

+  9  7  2  0

+ 10  8  2  0

+ 11 10  1  0

+ 12 11  2  0

+ 13 11  1  0

+ 14 12  1  0

+ 15 13  2  0

+ 16 14  2  0

+  9 10  1  0

+ 15 16  1  0

+  2 17  1  0

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+  6 19  1  0

+  7 20  1  0

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+  9 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+541-59-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+    1.0991   -0.1118   -0.0018 C   0  0  0

+    0.0000   -0.8873   -0.0012 N   0  0  0

+    0.6716    1.3048   -0.0006 C   0  0  0

+    2.2470   -0.5070    0.0015 O   0  0  0

+   -1.0991   -0.1118    0.0002 C   0  0  0

+   -0.6716    1.3048    0.0006 C   0  0  0

+   -2.2470   -0.5070    0.0006 O   0  0  0

+    0.0000   -1.8962    0.0000 H   0  0  0

+    1.2732    2.1147    0.0000 H   0  0  0

+   -1.2732    2.1147    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  2  0

+  5  6  1  0

+  2  8  1  0

+  3  9  1  0

+  6 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2832-40-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+    2.8406    0.2319   -0.0241 C   0  0  0

+    1.5006    0.4784    0.0588 N   0  0  0

+    3.7462    1.2941   -0.1629 C   0  0  0

+    3.3191   -1.0802    0.0345 C   0  0  0

+    0.6713   -0.5014    0.1864 N   0  0  0

+    5.1043    1.0322   -0.2456 C   0  0  0

+    3.2940    2.5731   -0.2162 O   0  0  0

+    4.6734   -1.3218   -0.0494 C   0  0  0

+   -0.6692   -0.2549    0.2693 C   0  0  0

+    5.5634   -0.2699   -0.1917 C   0  0  0

+    5.1884   -2.7367    0.0144 C   0  0  0

+   -1.5699   -1.3156    0.4076 C   0  0  0

+   -1.1446    1.0598    0.2221 C   0  0  0

+   -2.9210   -1.0626    0.4914 C   0  0  0

+   -2.4968    1.3042    0.3066 C   0  0  0

+   -3.3901    0.2457    0.4387 C   0  0  0

+   -4.7607    0.4979    0.5236 N   0  0  0

+   -5.6117   -0.1102   -0.3265 C   0  0  0

+   -7.0991    0.0562   -0.1511 C   0  0  0

+   -5.1803   -0.7912   -1.2326 O   0  0  0

+    2.6529   -1.8730    0.0000 H   0  0  0

+    5.7802    1.8167    0.0000 H   0  0  0

+    2.9488    3.5494    0.0000 H   0  0  0

+    6.5819   -0.4569    0.0000 H   0  0  0

+    4.2154   -3.0909    0.0000 H   0  0  0

+    5.5426   -3.7097    0.0000 H   0  0  0

+    6.1614   -2.3825    0.0000 H   0  0  0

+   -1.2238   -2.2915    0.0000 H   0  0  0

+   -0.4765    1.8509    0.0000 H   0  0  0

+   -3.5927   -1.8507    0.0000 H   0  0  0

+   -2.8475    2.2785    0.0000 H   0  0  0

+   -4.9859    1.5086    0.0000 H   0  0  0

+   -6.9840    1.0853    0.0000 H   0  0  0

+   -8.1282    0.1713    0.0000 H   0  0  0

+   -7.2142   -0.9729    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

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+ 14 30  1  0

+ 15 31  1  0

+ 17 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+35282-68-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+   -2.4152   -0.4110   -0.0017 C   0  0  0

+   -3.4001    0.5801   -0.0008 C   0  0  0

+   -1.0926   -0.0651   -0.0007 N   0  0  0

+   -2.7888   -1.7578    0.0021 C   0  0  0

+   -4.7326    0.2235   -0.0014 C   0  0  0

+   -3.0076    2.0351    0.0013 C   0  0  0

+   -0.1859   -0.9827   -0.0015 N   0  0  0

+   -4.1248   -2.0992    0.0068 C   0  0  0

+   -5.0948   -1.1119   -0.0029 C   0  0  0

+   -4.1843    2.8459    0.0019 O   0  0  0

+    1.1341   -0.6374   -0.0005 C   0  0  0

+    2.1192   -1.6313   -0.0014 C   0  0  0

+    1.5063    0.7112   -0.0043 C   0  0  0

+    3.4495   -1.2791   -0.0008 C   0  0  0

+    2.8391    1.0555   -0.0037 C   0  0  0

+    3.8158    0.0640    0.0007 C   0  0  0

+    5.1629    0.4164    0.0018 N   0  0  0

+    5.5505    1.8292    0.0034 C   0  0  0

+    6.1926   -0.6257    0.0013 C   0  0  0

+   -2.0582   -2.5035    0.0000 H   0  0  0

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+   -2.0369    1.6510    0.0000 H   0  0  0

+   -2.5162    2.9562    0.0000 H   0  0  0

+   -4.4053   -3.1048    0.0000 H   0  0  0

+   -6.1048   -1.3761    0.0000 H   0  0  0

+   -5.0440    3.4382    0.0000 H   0  0  0

+    1.8453   -2.6387    0.0000 H   0  0  0

+    0.7742    1.4555    0.0000 H   0  0  0

+    4.1849   -2.0200    0.0000 H   0  0  0

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+    5.4500   -1.3595    0.0000 H   0  0  0

+    6.9264   -1.3683    0.0000 H   0  0  0

+    6.9352    0.1081    0.0000 H   0  0  0

+  1  2  2  0

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+  8  9  1  0

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+ 18 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+ 19 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6271-79-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    0.6907   -0.2699    0.3366 C   0  0  0

+   -0.6907    0.2701    0.3364 C   0  0  0

+    1.7540    0.5329   -0.0733 C   0  0  0

+    0.9284   -1.5794    0.7523 C   0  0  0

+   -1.7539   -0.5327   -0.0735 C   0  0  0

+   -0.9285    1.5797    0.7518 C   0  0  0

+    3.0375    0.0287   -0.0724 C   0  0  0

+    2.2131   -2.0793    0.7516 C   0  0  0

+   -3.0375   -0.0288   -0.0724 C   0  0  0

+   -2.2132    2.0794    0.7513 C   0  0  0

+    3.2713   -1.2787    0.3369 C   0  0  0

+    4.1669    0.8806   -0.5081 N   0  3  0

+   -3.2715    1.2786    0.3370 C   0  0  0

+   -4.1668   -0.8807   -0.5081 N   0  3  0

+    4.5717   -1.7872    0.3366 N   0  0  0

+    4.3596    1.9574    0.0275 O   0  0  0

+    4.9037    0.5047   -1.4022 O   0  5  0

+   -4.5719    1.7870    0.3369 N   0  0  0

+   -4.3593   -1.9576    0.0274 O   0  0  0

+   -4.9037   -0.5048   -1.4021 O   0  5  0

+    1.6183    1.5228    0.0000 H   0  0  0

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+  1  2  1  0

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+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  2  0

+  7 12  1  0

+  9 13  2  0

+  9 14  1  0

+ 11 15  1  0

+ 12 16  2  0

+ 12 17  1  0

+ 13 18  1  0

+ 14 19  2  0

+ 14 20  1  0

+  8 11  1  0

+ 10 13  1  0

+  3 21  1  0

+  4 22  1  0

+  5 23  1  0

+  6 24  1  0

+  8 25  1  0

+ 10 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+ 18 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+329-65-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -0.1677    0.2199   -0.4627 C   0  0  0

+    0.5753   -0.8660   -0.0387 C   0  0  0

+    0.4310    1.4580   -0.6045 C   0  0  0

+   -1.6320    0.0525   -0.7769 C   0  0  2

+    1.9231   -0.7151    0.2451 C   0  0  0

+    1.7753    1.6155   -0.3230 C   0  0  0

+   -2.4569    0.3054    0.4867 C   0  0  0

+   -1.8701   -1.2772   -1.2430 O   0  0  0

+    2.5257    0.5311    0.1023 C   0  0  0

+    2.6553   -1.7823    0.6627 O   0  0  0

+   -3.8843    0.1421    0.1804 N   0  0  0

+    3.8483    0.6843    0.3797 O   0  0  0

+   -4.6157    0.3971    1.4286 C   0  0  0

+    0.1533   -1.7871    0.0000 H   0  0  0

+   -0.1564    2.2834    0.0000 H   0  0  0

+   -1.5391    1.0614    0.0000 H   0  0  0

+    2.1925    2.5388    0.0000 H   0  0  0

+   -1.8167    1.0907    0.0000 H   0  0  0

+   -2.9430    1.1943    0.0000 H   0  0  0

+   -2.0487   -2.2745    0.0000 H   0  0  0

+    3.2285   -2.6177    0.0000 H   0  0  0

+   -3.9963   -0.8648    0.0000 H   0  0  0

+    4.8547    0.8009    0.0000 H   0  0  0

+   -4.2822    1.3538    0.0000 H   0  0  0

+   -5.5724    0.7306    0.0000 H   0  0  0

+   -4.9492   -0.5596    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  7 11  1  0

+  9 12  1  0

+ 11 13  1  0

+  6  9  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  7 19  1  0

+  8 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+118-55-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    1.6567   -0.1794    0.0363 C   0  0  0

+    0.2289    0.1766    0.1202 C   0  0  0

+    2.6325    0.8260   -0.0132 C   0  0  0

+    2.0463   -1.5216    0.0114 C   0  0  0

+   -0.7106   -0.7878    0.0613 O   0  0  0

+   -0.1011    1.3397    0.2424 O   0  0  0

+    3.9731    0.4791   -0.0921 C   0  0  0

+    2.2672    2.1320    0.0154 O   0  0  0

+    3.3825   -1.8475   -0.0672 C   0  0  0

+   -2.0264   -0.4521    0.0054 C   0  0  0

+    4.3434   -0.8506   -0.1217 C   0  0  0

+   -2.9992   -1.4364    0.1002 C   0  0  0

+   -2.3991    0.8765   -0.1410 C   0  0  0

+   -4.3362   -1.0926    0.0430 C   0  0  0

+   -3.7370    1.2150   -0.1976 C   0  0  0

+   -4.7047    0.2312   -0.1086 C   0  0  0

+    1.3304   -2.2692    0.0000 H   0  0  0

+    4.6982    1.2177    0.0000 H   0  0  0

+    1.9884    3.1288    0.0000 H   0  0  0

+    3.6708   -2.8416    0.0000 H   0  0  0

+    5.3469   -1.1044    0.0000 H   0  0  0

+   -2.7233   -2.4340    0.0000 H   0  0  0

+   -1.6767    1.6177    0.0000 H   0  0  0

+   -5.0608   -1.8317    0.0000 H   0  0  0

+   -4.0160    2.2117    0.0000 H   0  0  0

+   -5.7068    0.4901    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  7 11  2  0

+ 10 12  2  0

+ 10 13  1  0

+ 12 14  1  0

+ 13 15  2  0

+ 14 16  2  0

+  9 11  1  0

+ 15 16  1  0

+  4 17  1  0

+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+920-37-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  6                          1 V2000

+   -0.0500    0.4887   -0.0018 C   0  0  0

+   -1.3381   -0.1369   -0.0005 C   0  0  0

+    0.0451    1.8167    0.0009 C   0  0  0

+    1.3876   -0.4844    0.0002 Cl  0  0  0

+   -2.3599   -0.6333    0.0006 N   0  0  0

+    0.9773    2.2694    0.0000 H   0  0  0

+   -0.8130    2.3976    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  3  0

+  3  6  1  0

+  3  7  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+22996-17-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -0.1364    0.5053   -0.0124 C   0  0  0

+   -0.2516   -0.8721    0.0363 C   0  0  0

+    1.1118    1.0942   -0.0554 C   0  0  0

+   -1.3525    1.3488   -0.0246 N   0  3  0

+    0.8818   -1.6640    0.0421 C   0  0  0

+   -1.6155   -1.5113    0.0836 C   0  0  0

+    2.2527    0.3015   -0.0497 C   0  0  0

+   -2.1547    1.2476   -0.9355 O   0  0  0

+   -1.5511    2.1441    0.8763 O   0  5  0

+    2.1334   -1.0814   -0.0007 C   0  0  0

+   -1.4742   -2.9325    0.1289 O   0  0  0

+    3.5169    0.8939   -0.0926 N   0  0  0

+    1.1981    2.1296    0.0000 H   0  0  0

+    0.7914   -2.6991    0.0000 H   0  0  0

+   -1.9475   -0.5268    0.0000 H   0  0  0

+   -2.6312   -1.7301    0.0000 H   0  0  0

+    2.9847   -1.6771    0.0000 H   0  0  0

+   -1.3714   -3.9664    0.0000 H   0  0  0

+    4.3691    0.2996    0.0000 H   0  0  0

+    3.6055    1.9291    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+  7 12  1  0

+  7 10  2  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+  6 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55691-69-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.6602    0.0642    0.0049 C   0  0  0

+   -0.7977    0.0732    0.0053 C   0  0  0

+    1.4306    1.1010    0.0653 C   0  0  0

+    1.4417   -1.1692   -0.0731 C   0  0  0

+   -1.3981    1.2371    0.0727 C   0  0  0

+   -1.4559   -1.2421   -0.0716 C   0  0  0

+    2.8213    0.6212    0.0380 C   0  0  0

+    0.7564    2.4111    0.1413 C   0  0  0

+    2.8368   -0.7043   -0.0432 C   0  0  0

+    0.7761   -2.2949   -0.1441 C   0  0  0

+   -0.5640    2.4572    0.1434 C   0  0  0

+   -2.7505    1.3206    0.0770 N   0  3  0

+   -0.6956   -2.3204   -0.1350 C   0  0  0

+   -2.8071   -1.3435   -0.0767 N   0  3  0

+    4.1000    1.3547    0.0822 C   0  0  0

+    4.1190   -1.4240   -0.0878 C   0  0  0

+   -3.3220    1.9916   -0.7636 O   0  0  0

+   -3.3947    0.7245    0.9215 O   0  5  0

+   -3.3698   -2.0259    0.7607 O   0  0  0

+   -3.4590   -0.7522   -0.9187 O   0  5  0

+    5.2428    0.7074    0.0456 C   0  0  0

+    5.2551   -0.7628   -0.0443 C   0  0  0

+    1.3007    3.2693    0.0000 H   0  0  0

+    1.2873   -3.1732    0.0000 H   0  0  0

+   -1.0225    3.3641    0.0000 H   0  0  0

+   -1.1555   -3.2266    0.0000 H   0  0  0

+    4.0972    2.3709    0.0000 H   0  0  0

+    4.1269   -2.4402    0.0000 H   0  0  0

+    6.1186    1.2228    0.0000 H   0  0  0

+    6.1382   -1.2657    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  5 12  1  0

+  6 13  2  0

+  6 14  1  0

+  7 15  1  0

+  9 16  1  0

+ 12 17  2  0

+ 12 18  1  0

+ 14 19  2  0

+ 14 20  1  0

+ 15 21  2  0

+ 16 22  2  0

+  7  9  2  0

+  8 11  2  0

+ 10 13  1  0

+ 21 22  1  0

+  8 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 13 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 21 29  1  0

+ 22 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+484-47-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 42                          1 V2000

+    0.3262    0.7184    0.0203 C   0  0  0

+    0.2830   -0.6655   -0.0093 C   0  0  0

+    1.5351    1.5652    0.0361 C   0  0  0

+   -0.9806    1.1478    0.0262 N   0  0  0

+    1.4519   -1.5758   -0.0301 C   0  0  0

+   -1.0078   -1.0344   -0.0155 N   0  0  0

+    1.7238    2.5373   -0.9489 C   0  0  0

+    2.4933    1.4019    1.0397 C   0  0  0

+   -1.7706    0.0347    0.0004 C   0  0  0

+    1.5410   -2.6216    0.8878 C   0  0  0

+    2.4647   -1.3935   -0.9716 C   0  0  0

+    2.8558    3.3253   -0.9277 C   0  0  0

+    3.6201    2.1968    1.0485 C   0  0  0

+   -3.2490    0.0329   -0.0035 C   0  0  0

+    2.6319   -3.4665    0.8633 C   0  0  0

+    3.5504   -2.2446   -0.9862 C   0  0  0

+    3.8030    3.1546    0.0662 C   0  0  0

+   -3.9466   -0.8796   -0.7962 C   0  0  0

+   -3.9532    0.9400    0.7903 C   0  0  0

+    3.6357   -3.2774   -0.0694 C   0  0  0

+   -5.3264   -0.8763   -0.7948 C   0  0  0

+   -5.3325    0.9327    0.7824 C   0  0  0

+   -6.0182    0.0288   -0.0099 C   0  0  0

+   -1.2920    2.0938    0.0000 H   0  0  0

+    0.8892    3.0808    0.0000 H   0  0  0

+    2.7133    0.4306    0.0000 H   0  0  0

+    0.6662   -3.0977    0.0000 H   0  0  0

+    2.7047   -0.4269    0.0000 H   0  0  0

+    2.6434    4.2983    0.0000 H   0  0  0

+    4.4572    1.6572    0.0000 H   0  0  0

+    2.3987   -4.4347    0.0000 H   0  0  0

+    4.4272   -1.7722    0.0000 H   0  0  0

+    4.6239    3.7185    0.0000 H   0  0  0

+   -3.5064   -1.7730    0.0000 H   0  0  0

+   -3.5176    1.8356    0.0000 H   0  0  0

+    4.4279   -3.8810    0.0000 H   0  0  0

+   -5.7688   -1.7686    0.0000 H   0  0  0

+   -5.7778    1.8235    0.0000 H   0  0  0

+   -7.0141    0.0270    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  2  0

+  5 11  1  0

+  7 12  1  0

+  8 13  2  0

+  9 14  1  0

+ 10 15  1  0

+ 11 16  2  0

+ 12 17  2  0

+ 14 18  2  0

+ 14 19  1  0

+ 15 20  2  0

+ 18 21  1  0

+ 19 22  2  0

+ 21 23  2  0

+  6  9  2  0

+ 13 17  1  0

+ 16 20  1  0

+ 22 23  1  0

+  4 24  1  0

+  7 25  1  0

+  8 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+ 23 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1609-47-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    1.1672   -0.0971   -0.0007 C   0  0  0

+    0.0000    0.5768    0.0002 O   0  0  0

+    2.3321    0.5754    0.0001 O   0  0  0

+    1.1672   -1.3112    0.0029 O   0  0  0

+   -1.1672   -0.0971   -0.0006 C   0  0  0

+    3.5896   -0.1506   -0.0008 C   0  0  0

+   -2.3321    0.5754    0.0002 O   0  0  0

+   -1.1672   -1.3112   -0.0021 O   0  0  0

+    4.7525    0.8437    0.0004 C   0  0  0

+   -3.5896   -0.1506   -0.0006 C   0  0  0

+   -4.7525    0.8437    0.0006 C   0  0  0

+    2.9885   -0.9633    0.0000 H   0  0  0

+    4.3291   -0.8397    0.0000 H   0  0  0

+    5.4094    0.0754    0.0000 H   0  0  0

+    5.5208    1.5006    0.0000 H   0  0  0

+    4.0956    1.6120    0.0000 H   0  0  0

+   -4.3291   -0.8397    0.0000 H   0  0  0

+   -2.9885   -0.9633    0.0000 H   0  0  0

+   -4.0956    1.6120    0.0000 H   0  0  0

+   -5.5208    1.5006    0.0000 H   0  0  0

+   -5.4094    0.0754    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  5  8  2  0

+  6  9  1  0

+  7 10  1  0

+ 10 11  1  0

+  6 12  1  0

+  6 13  1  0

+  9 14  1  0

+  9 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1068-57-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+    0.4940    0.0108   -0.0014 C   0  0  0

+   -0.6670    0.6953    0.0009 N   0  0  0

+    1.8059    0.7525    0.0001 C   0  0  0

+    0.4830   -1.2019    0.0005 O   0  0  0

+   -1.8562    0.0230   -0.0004 N   0  0  0

+   -0.6578    1.7129    0.0000 H   0  0  0

+    2.3068   -0.1334    0.0000 H   0  0  0

+    2.6918    1.2534    0.0000 H   0  0  0

+    1.3050    1.6384    0.0000 H   0  0  0

+   -2.7329    0.5398    0.0000 H   0  0  0

+   -1.8654   -0.9947    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  3  9  1  0

+  5 10  1  0

+  5 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-96-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.4844    0.0806   -0.3540 C   0  0  0

+   -0.7425    0.7454    0.2736 C   0  0  0

+    1.7416    0.8621    0.0326 C   0  0  0

+    0.5936   -1.2627    0.1213 O   0  0  0

+   -1.9496   -0.0050   -0.0976 N   0  0  0

+   -0.4005   -0.4962    0.0000 H   0  0  0

+   -0.0872    1.5738    0.0000 H   0  0  0

+   -1.4460    1.5333    0.0000 H   0  0  0

+    2.2992   -0.0350    0.0000 H   0  0  0

+    2.6387    1.4197    0.0000 H   0  0  0

+    1.1840    1.7592    0.0000 H   0  0  0

+    0.6792   -2.3155    0.0000 H   0  0  0

+   -2.8811    0.4931    0.0000 H   0  0  0

+   -1.9152   -1.0607    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97-84-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+    1.2127   -0.5705   -0.1034 C   0  0  0

+   -0.1237   -0.2786    0.5820 C   0  0  0

+    2.1825    0.4751    0.2490 N   0  0  0

+    1.7377   -1.9305    0.3611 C   0  0  0

+   -1.2623   -0.4538   -0.4249 C   0  0  0

+    3.3783    0.2350   -0.5698 C   0  0  0

+    1.6107    1.7506   -0.2027 C   0  0  0

+   -2.5453   -0.1734    0.2333 N   0  0  0

+   -2.5400    1.2546    0.5777 C   0  0  0

+   -3.5902   -0.3587   -0.7826 C   0  0  0

+    0.5450   -1.3494    0.0000 H   0  0  0

+    0.4691    0.5587    0.0000 H   0  0  0

+   -0.6632    0.5940    0.0000 H   0  0  0

+    0.7806   -2.3000    0.0000 H   0  0  0

+    2.1072   -2.8876    0.0000 H   0  0  0

+    2.6948   -1.5610    0.0000 H   0  0  0

+   -1.8552   -1.2911    0.0000 H   0  0  0

+   -0.7229   -1.3265    0.0000 H   0  0  0

+    3.1763   -0.7709    0.0000 H   0  0  0

+    4.3842    0.0330    0.0000 H   0  0  0

+    3.5803    1.2409    0.0000 H   0  0  0

+    2.5469    2.1703    0.0000 H   0  0  0

+    1.1910    2.6868    0.0000 H   0  0  0

+    0.6745    1.3309    0.0000 H   0  0  0

+   -1.5141    1.2508    0.0000 H   0  0  0

+   -2.5362    2.2805    0.0000 H   0  0  0

+   -3.5659    1.2584    0.0000 H   0  0  0

+   -3.7693    0.6515    0.0000 H   0  0  0

+   -4.6004   -0.5378    0.0000 H   0  0  0

+   -3.4111   -1.3689    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  3  7  1  0

+  5  8  1  0

+  8  9  1  0

+  8 10  1  0

+  1 11  1  0

+  2 12  1  0

+  2 13  1  0

+  4 14  1  0

+  4 15  1  0

+  4 16  1  0

+  5 17  1  0

+  5 18  1  0

+  6 19  1  0

+  6 20  1  0

+  6 21  1  0

+  7 22  1  0

+  7 23  1  0

+  7 24  1  0

+  9 25  1  0

+  9 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 10 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+527-17-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+   -1.2792    0.6700    0.0014 C   0  0  0

+   -1.2792   -0.6701    0.0007 C   0  0  0

+    0.0000    1.4086    0.0009 C   0  0  0

+   -2.5843    1.4235   -0.0037 C   0  0  0

+    0.0000   -1.4086   -0.0001 C   0  0  0

+   -2.5843   -1.4236    0.0011 C   0  0  0

+    1.2792    0.6701   -0.0003 C   0  0  0

+    0.0000    2.6230    0.0012 O   0  0  0

+    1.2792   -0.6700   -0.0006 C   0  0  0

+    0.0000   -2.6230    0.0001 O   0  0  0

+    2.5843    1.4236   -0.0003 C   0  0  0

+    2.5843   -1.4235   -0.0009 C   0  0  0

+   -2.0304    2.3829    0.0000 H   0  0  0

+   -3.5437    1.9774    0.0000 H   0  0  0

+   -3.1382    0.4641    0.0000 H   0  0  0

+   -3.1382   -0.4642    0.0000 H   0  0  0

+   -3.5437   -1.9775    0.0000 H   0  0  0

+   -2.0304   -2.3830    0.0000 H   0  0  0

+    3.1382    0.4642    0.0000 H   0  0  0

+    3.5437    1.9775    0.0000 H   0  0  0

+    2.0304    2.3830    0.0000 H   0  0  0

+    2.0304   -2.3829    0.0000 H   0  0  0

+    3.5437   -1.9774    0.0000 H   0  0  0

+    3.1382   -0.4641    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  5  9  1  0

+  5 10  2  0

+  7 11  1  0

+  9 12  1  0

+  7  9  2  0

+  4 13  1  0

+  4 14  1  0

+  4 15  1  0

+  6 16  1  0

+  6 17  1  0

+  6 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1025-15-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 33                          1 V2000

+    1.1358   -0.8250    0.3419 N   0  0  0

+    0.0306   -1.4390   -0.1251 C   0  0  0

+    1.1078    0.4935    0.6194 C   0  0  0

+    2.3658   -1.5922    0.5535 C   0  0  0

+   -1.1026   -0.7344   -0.3145 N   0  0  0

+    0.0560   -2.6277   -0.3758 O   0  0  0

+   -0.0254    1.1981    0.4301 N   0  0  0

+    2.1044    1.0472    1.0400 O   0  0  0

+    3.1932   -1.5723   -0.7060 C   0  0  0

+   -1.1307    0.5841   -0.0364 C   0  0  0

+   -2.3039   -1.4017   -0.8220 C   0  0  0

+   -0.0555    2.6316    0.7309 C   0  0  0

+    4.4019   -1.0675   -0.6877 C   0  0  0

+   -2.1526    1.2192   -0.2064 O   0  0  0

+   -3.1180   -1.9195    0.3357 C   0  0  0

+    0.3358    3.4111   -0.4981 C   0  0  0

+   -4.3456   -1.4982    0.5135 C   0  0  0

+   -0.5008    4.2729   -1.0211 C   0  0  0

+    1.6207   -2.1989    0.0000 H   0  0  0

+    2.6986   -2.4936    0.0000 H   0  0  0

+    3.3933   -2.5121    0.0000 H   0  0  0

+   -2.3070   -0.4409    0.0000 H   0  0  0

+   -3.1469   -0.9406    0.0000 H   0  0  0

+   -0.7063    3.3385    0.0000 H   0  0  0

+   -0.9469    2.2730    0.0000 H   0  0  0

+    5.1659   -1.6502    0.0000 H   0  0  0

+    4.5245   -0.1145    0.0000 H   0  0  0

+   -3.0049   -2.8737    0.0000 H   0  0  0

+    1.2855    3.5572    0.0000 H   0  0  0

+   -4.5299   -0.5552    0.0000 H   0  0  0

+   -5.0701   -2.1293    0.0000 H   0  0  0

+   -0.2384    5.1972    0.0000 H   0  0  0

+   -1.4325    4.0380    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  7 12  1  0

+  9 13  2  0

+ 10 14  2  0

+ 11 15  1  0

+ 12 16  1  0

+ 15 17  2  0

+ 16 18  2  0

+  7 10  1  0

+  4 19  1  0

+  4 20  1  0

+  9 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+98601-00-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 40                          1 V2000

+   -0.8409   -0.2846    0.0845 C   0  0  0

+   -2.2727   -0.5985    0.0369 C   0  0  0

+   -0.4383    1.0690    0.0058 C   0  0  0

+    0.1178   -1.2884    0.2105 C   0  0  0

+   -3.1967    0.4634   -0.0857 C   0  0  0

+   -2.7345   -1.9136    0.1103 C   0  0  0

+    0.9278    1.3881    0.0511 C   0  0  0

+   -1.4137    2.0852   -0.1169 C   0  0  0

+    1.4613   -0.9450    0.2528 C   0  0  0

+   -2.7305    1.7965   -0.1603 C   0  0  0

+   -4.5679    0.1739   -0.1311 C   0  0  0

+   -4.0767   -2.1630    0.0634 C   0  0  0

+    1.8557    0.4007    0.1698 C   0  0  0

+   -0.9721    3.5236   -0.2005 C   0  0  0

+    2.4991   -1.9892    0.3853 C   0  0  0

+   -4.9890   -1.1215   -0.0573 C   0  0  0

+    3.3238    0.7391    0.2200 C   0  0  2

+    3.7509   -1.7116    0.0484 C   0  0  0

+    4.1306   -0.3520   -0.4805 C   0  0  1

+    3.7427    0.8409    1.5825 O   0  0  0

+    3.8882   -0.2945   -1.8876 O   0  0  0

+   -0.1709   -2.2961    0.0000 H   0  0  0

+   -2.0525   -2.7096    0.0000 H   0  0  0

+    1.2310    2.3915    0.0000 H   0  0  0

+   -3.4257    2.5810    0.0000 H   0  0  0

+   -5.2687    0.9534    0.0000 H   0  0  0

+   -4.4202   -3.1533    0.0000 H   0  0  0

+    0.0300    3.2160    0.0000 H   0  0  0

+   -0.6645    4.5257    0.0000 H   0  0  0

+   -1.9742    3.8312    0.0000 H   0  0  0

+    2.2043   -2.9951    0.0000 H   0  0  0

+   -6.0158   -1.3324    0.0000 H   0  0  0

+    3.0823    1.7591    0.0000 H   0  0  0

+    4.4718   -2.4726    0.0000 H   0  0  0

+    5.1615   -0.1621    0.0000 H   0  0  0

+    4.7613    1.0884    0.0000 H   0  0  0

+    2.8683   -0.0526    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 11 16  2  0

+ 13 17  1  0

+ 15 18  2  0

+ 17 19  1  0

+ 17 20  1  0

+ 19 21  1  0

+  8 10  2  0

+  9 13  2  0

+ 12 16  1  0

+ 18 19  1  0

+  4 22  1  0

+  6 23  1  0

+  7 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 14 28  1  0

+ 14 29  1  0

+ 14 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6052-68-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    3.4622    0.5763    0.0613 C   0  0  0

+    4.2621    0.0387   -0.6673 O   0  0  0

+    3.7482    1.7679    0.6091 O   0  0  0

+    2.1407   -0.0880    0.3501 C   0  0  0

+    0.9964    0.8246   -0.1154 C   0  0  0

+    2.0707   -1.3688   -0.3632 N   0  0  0

+   -0.2832    0.0318   -0.0182 C   0  0  0

+    0.9584   -2.1427    0.2062 C   0  0  0

+   -1.6560    0.4774   -0.0589 C   0  0  0

+   -0.3008   -1.3135    0.1330 C   0  0  0

+   -2.4483   -0.6926    0.0811 C   0  0  0

+   -2.2456    1.7379   -0.1981 C   0  0  0

+   -1.5943   -1.7528    0.1956 N   0  0  0

+   -3.8391   -0.6117    0.0824 C   0  0  0

+   -3.6175    1.7870   -0.1927 C   0  0  0

+   -4.3946    0.6481   -0.0579 C   0  0  0

+    3.9894    2.7727    0.0000 H   0  0  0

+    1.1978   -0.5108    0.0000 H   0  0  0

+    1.7286    1.5537    0.0000 H   0  0  0

+    0.3555    1.6352    0.0000 H   0  0  0

+    2.9732   -1.8721    0.0000 H   0  0  0

+    0.2855   -2.9269    0.0000 H   0  0  0

+    1.6511   -2.9095    0.0000 H   0  0  0

+   -1.6754    2.5997    0.0000 H   0  0  0

+   -1.8825   -2.7451    0.0000 H   0  0  0

+   -4.4284   -1.4606    0.0000 H   0  0  0

+   -4.0838    2.7092    0.0000 H   0  0  0

+   -5.4236    0.7428    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  1  0

+  4  1  1  0

+  5  4  1  0

+  6  4  1  0

+  7  5  1  0

+  8  6  1  0

+  9  7  1  0

+ 10  7  2  0

+ 11  9  2  0

+ 12  9  1  0

+ 13 10  1  0

+ 14 11  1  0

+ 15 12  2  0

+ 16 14  2  0

+  8 10  1  0

+ 11 13  1  0

+ 15 16  1  0

+  3 17  1  0

+  4 18  1  0

+  5 19  1  0

+  5 20  1  0

+  6 21  1  0

+  8 22  1  0

+  8 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+67730-10-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+    0.9399   -0.4206   -0.0012 N   0  0  0

+   -0.4235   -0.2127   -0.0006 C   0  0  0

+    1.5425    0.8142   -0.0005 C   0  0  0

+    1.6953   -1.5591    0.0027 C   0  0  0

+   -0.6085    1.1813    0.0006 C   0  0  0

+   -1.4704   -1.0267   -0.0008 N   0  0  0

+    0.6106    1.7545    0.0006 N   0  0  0

+    2.9527    0.8979   -0.0009 C   0  0  0

+    3.0424   -1.4916    0.0018 C   0  0  0

+   -1.9147    1.6949    0.0011 C   0  0  0

+   -2.7062   -0.5591    0.0000 C   0  0  0

+    3.6895   -0.2439   -0.0021 C   0  0  0

+   -2.9603    0.8129    0.0004 C   0  0  0

+   -3.7742   -1.4516   -0.0008 N   0  0  0

+    1.2320   -2.4770    0.0000 H   0  0  0

+    3.4177    1.8150    0.0000 H   0  0  0

+    3.5983   -2.3566    0.0000 H   0  0  0

+   -2.0816    2.7095    0.0000 H   0  0  0

+    4.7166   -0.1953    0.0000 H   0  0  0

+   -3.9285    1.1592    0.0000 H   0  0  0

+   -4.7397   -1.0980    0.0000 H   0  0  0

+   -3.5977   -2.4646    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  2  0

+ 10 13  2  0

+ 11 14  1  0

+  5  7  1  0

+  9 12  1  0

+ 11 13  1  0

+  4 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 10 18  1  0

+ 12 19  1  0

+ 13 20  1  0

+ 14 21  1  0

+ 14 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78468-34-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+   -1.1109    0.1122    0.0037 C   0  0  0

+   -0.4657   -1.1086    0.0031 C   0  0  0

+   -0.3767    1.2843    0.0027 C   0  0  0

+   -2.5900    0.1665   -0.0006 N   0  3  0

+    0.9228   -1.1586    0.0014 C   0  0  0

+    1.0052    1.2381    0.0010 C   0  0  0

+   -3.1599    1.2429   -0.0001 O   0  0  0

+   -3.2373   -0.8653   -0.0048 O   0  5  0

+    1.6570    0.0203    0.0004 C   0  0  0

+    1.5787   -2.3918    0.0003 N   0  0  0

+    3.1632   -0.0291   -0.0019 C   0  0  0

+    3.6834    1.3018   -0.0026 O   0  0  0

+   -1.0181   -1.9891    0.0000 H   0  0  0

+   -0.8649    2.2020    0.0000 H   0  0  0

+    1.5542    2.1208    0.0000 H   0  0  0

+    1.0280   -3.2734    0.0000 H   0  0  0

+    2.6175   -2.4279    0.0000 H   0  0  0

+    3.0119   -1.0575    0.0000 H   0  0  0

+    4.1679   -0.2957    0.0000 H   0  0  0

+    4.0618    2.2699    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  9 11  1  0

+ 11 12  1  0

+  6  9  1  0

+  2 13  1  0

+  3 14  1  0

+  6 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+42286-46-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+   -0.0766    0.2007   -0.0020 C   0  0  0

+   -1.4012    0.6925   -0.0014 C   0  0  0

+    0.9974    1.1064   -0.0003 C   0  0  0

+    0.1953   -1.2380    0.0015 C   0  0  0

+   -2.5139   -0.1787   -0.0026 C   0  0  0

+   -1.6166    2.0894    0.0011 C   0  0  0

+    2.3692    0.5832   -0.0005 C   0  0  0

+    0.7536    2.4900    0.0021 C   0  0  0

+    1.4960   -1.7057    0.0009 C   0  0  0

+   -0.9324   -2.1848    0.0054 C   0  0  0

+   -2.3205   -1.6360   -0.0047 C   0  0  0

+   -3.8034    0.3503   -0.0014 C   0  0  0

+   -0.5149    2.9700    0.0024 C   0  0  0

+   -2.9317    2.5879    0.0018 C   0  0  0

+    2.5862   -0.8143   -0.0025 C   0  0  0

+    3.4640    1.4508    0.0007 C   0  0  0

+   -0.7377   -3.3841    0.0080 O   0  0  0

+   -3.2780   -2.3839   -0.0054 O   0  0  0

+   -3.9998    1.7228    0.0010 C   0  0  0

+    3.9037   -1.3050   -0.0031 C   0  0  0

+    4.7416    0.9382    0.0000 C   0  0  0

+    4.9538   -0.4356   -0.0019 C   0  0  0

+    1.5654    3.1624    0.0000 H   0  0  0

+    1.6744   -2.7445    0.0000 H   0  0  0

+   -4.6349   -0.2975    0.0000 H   0  0  0

+   -0.6790    4.0112    0.0000 H   0  0  0

+   -3.0988    3.6286    0.0000 H   0  0  0

+    3.3124    2.4939    0.0000 H   0  0  0

+   -4.9810    2.1078    0.0000 H   0  0  0

+    4.0794   -2.3443    0.0000 H   0  0  0

+    5.5670    1.5938    0.0000 H   0  0  0

+    5.9392   -0.8099    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

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+ 16 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+ 21 31  1  0

+ 22 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2945-96-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 59 61                          1 V2000

+    2.5407   -1.8098    0.2323 C   0  0  0

+    3.0646   -2.9687   -0.3734 C   0  0  0

+    3.3960   -0.8302    0.7351 C   0  0  0

+    1.1917   -1.6428    0.3220 N   0  0  0

+    4.4033   -3.1548   -0.4789 C   0  0  0

+    1.9648   -4.1935   -1.0018 S   0  0  0

+    4.7893   -1.0119    0.6310 C   0  0  0

+    2.8922    0.2858    1.3179 O   0  0  0

+    0.6532   -0.5317   -0.0513 N   0  0  0

+    5.2963   -2.1850    0.0186 C   0  0  0

+    1.7154   -3.8316   -2.3531 O   0  0  0

+    2.4880   -5.4414   -0.5678 O   0  0  0

+    0.6367   -4.0274   -0.2773 O   0  0  0

+    5.6831   -0.0485    1.1257 C   0  0  0

+   -0.6966   -0.3645    0.0385 C   0  0  0

+    6.6855   -2.3655   -0.0850 C   0  0  0

+    7.0403   -0.2575    1.0081 C   0  0  0

+   -1.2840    0.8455   -0.3679 C   0  0  0

+   -1.4994   -1.3998    0.5302 C   0  0  0

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+   -6.6951    1.3913    0.0402 C   0  0  0

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+   -7.4905    0.3501    0.5329 C   0  0  0

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+  -10.8214    1.8725    0.3271 N   0  0  0

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+   -2.1679    2.2966    0.0000 H   0  0  0

+   -4.5070   -1.7440    0.0000 H   0  0  0

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+   -2.9108   -2.9670    0.0000 H   0  0  0

+   -6.7136    3.4154    0.0000 H   0  0  0

+   -7.0992   -0.5761    0.0000 H   0  0  0

+   -9.0505    3.6717    0.0000 H   0  0  0

+   -9.4351   -0.3072    0.0000 H   0  0  0

+  -11.2198    2.7957    0.0000 H   0  0  0

+  -11.4217    1.0659    0.0000 H   0  0  0

+   -0.3610   -3.9026    0.0000 H   0  0  0

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+ 34 56  1  0

+ 36 57  1  0

+ 36 58  1  0

+ 13 59  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+110-58-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    0.7262   -0.4021    0.0000 C   0  0  0

+   -0.5760    0.4010    0.0000 C   0  0  0

+    1.9175    0.5580    0.0000 C   0  0  0

+   -1.7673   -0.5591    0.0000 C   0  0  0

+    3.2198   -0.2451    0.0000 C   0  0  0

+   -3.0176    0.2120    0.0000 N   0  0  0

+    0.0173   -1.3045    0.0000 H   0  0  0

+    1.5426   -1.2085    0.0000 H   0  0  0

+    0.1329    1.3034    0.0000 H   0  0  0

+   -1.3924    1.2074    0.0000 H   0  0  0

+    2.6264    1.4604    0.0000 H   0  0  0

+    1.1010    1.3643    0.0000 H   0  0  0

+   -2.4762   -1.4615    0.0000 H   0  0  0

+   -0.9509   -1.3655    0.0000 H   0  0  0

+    2.6175   -1.2218    0.0000 H   0  0  0

+    4.1965   -0.8474    0.0000 H   0  0  0

+    3.8221    0.7316    0.0000 H   0  0  0

+   -2.9843    1.3590    0.0000 H   0  0  0

+   -4.0276   -0.3327    0.0000 H   0  0  0

+  1  2  1  0

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+  5 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2479-46-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 40                          1 V2000

+    0.8522    0.3662    0.9039 C   0  0  0

+   -0.0462    0.0066   -0.0895 C   0  0  0

+    1.6803    1.4277    0.7199 O   0  0  0

+    0.9008   -0.3555    2.0883 C   0  0  0

+   -0.8900   -1.0767    0.1015 C   0  0  0

+    2.8428    0.9362    0.2137 C   0  0  0

+    0.0549   -1.4317    2.2783 C   0  0  0

+   -1.7711   -1.4319   -0.8700 O   0  0  0

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+   -0.6279    0.7799    0.0000 H   0  0  0

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+    2.1442   -0.9624    0.0000 H   0  0  0

+    5.9092    1.8339    0.0000 H   0  0  0

+    4.2335   -1.8611    0.0000 H   0  0  0

+   -4.1807   -1.6459    0.0000 H   0  0  0

+   -2.1916    0.6267    0.0000 H   0  0  0

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+   -3.8762    1.7993    0.0000 H   0  0  0

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+   -6.2548    2.5783    0.0000 H   0  0  0

+   -7.1874    1.1858    0.0000 H   0  0  0

+  1  2  1  0

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+ 20 35  1  0

+ 20 36  1  0

+ 22 37  1  0

+ 22 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+191-26-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 39                          1 V2000

+    0.5273   -0.4643   -0.0023 C   0  0  0

+   -0.5272    0.4638   -0.0015 C   0  0  0

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+ 21 33  1  0

+ 22 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+103393-71-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 32                          1 V2000

+    1.5825   -0.1237   -0.0413 C   0  0  0

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+    0.2330   -2.0137   -0.4971 C   0  0  0

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+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-11-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+    0.8478   -1.2483    0.0000 C   0  0  0

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+    0.0024   -2.4160   -0.0583 O   0  0  0

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+    0.0035   -3.5328   -0.9288 N   0  3  0

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+  5 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+551-92-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+    0.3079    0.3085   -0.0533 C   0  0  0

+   -0.7085   -0.5960    0.0968 N   0  0  0

+   -0.2662    1.5132   -0.2341 C   0  0  0

+    1.7592    0.0190   -0.0174 N   0  3  0

+   -1.8690    0.0879    0.0025 C   0  0  0

+   -0.5641   -2.0369    0.3188 C   0  0  0

+   -1.5968    1.3488   -0.1954 N   0  0  0

+    2.2184   -0.8782   -0.7013 O   0  0  0

+    2.4942    0.6781    0.6961 O   0  5  0

+   -3.2499   -0.5064    0.1082 C   0  0  0

+    0.2184    2.3970    0.0000 H   0  0  0

+   -1.5670   -2.1374    0.0000 H   0  0  0

+   -0.4636   -3.0398    0.0000 H   0  0  0

+    0.4388   -1.9364    0.0000 H   0  0  0

+   -3.6483    0.4194    0.0000 H   0  0  0

+   -4.1757   -0.9048    0.0000 H   0  0  0

+   -2.8515   -1.4322    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89459-43-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 45                          1 V2000

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+   -2.4011    3.5963    0.0000 H   0  0  0

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+ 23 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89213-87-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+417420                          1 V2000

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+214417  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+74494-65-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 50                          1 V2000

+   -0.7353    0.0535   -0.1233 C   0  0  0

+   -2.0160   -0.4154    0.1515 C   0  0  0

+   -0.5345    1.4429   -0.1520 C   0  0  0

+    0.2332   -0.8352   -0.3730 O   0  0  0

+   -3.0777    0.4521    0.3520 C   0  0  0

+   -2.5467   -1.8260    0.3071 C   0  0  1

+   -1.6025    2.3270    0.0331 C   0  0  0

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+    1.4913   -0.4314   -0.1590 C   0  0  0

+   -4.2325   -0.2285    0.5858 O   0  0  0

+   -2.8659    1.8322    0.2887 C   0  0  0

+   -3.9294   -1.5758    0.9792 C   0  0  1

+   -2.9069   -2.3756   -1.0889 C   0  0  0

+   -1.3975    3.6664   -0.0377 O   0  0  0

+    1.8853    0.9158   -0.1726 C   0  0  0

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+   -4.4511   -2.3898   -1.1047 C   0  0  0

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+    2.2406   -3.2268   -1.1884 C   0  0  0

+    5.9757   -1.3141    0.6790 C   0  0  0

+   -1.6293   -2.2920    0.0000 H   0  0  0

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+    6.4633   -2.2203    0.0000 H   0  0  0

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+ 28 45  1  0

+ 28 46  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+67274-52-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+    2.2562   -0.3447    0.3492 N   0  0  0

+    0.8661   -0.2299    0.2372 C   0  0  0

+    3.0590    0.3700   -0.4640 C   0  0  0

+    2.8194   -1.2072    1.3206 O   0  0  0

+    0.1102   -1.3153   -0.1852 C   0  0  0

+    0.2390    0.9682    0.5539 C   0  0  0

+    3.3834   -0.1429   -1.8434 C   0  0  0

+    3.5204    1.4259   -0.0855 O   0  0  0

+   -1.2619   -1.1989   -0.2942 C   0  0  0

+   -1.1331    1.0781    0.4428 C   0  0  0

+   -1.8826   -0.0033    0.0168 C   0  0  0

+   -3.3531    0.1179   -0.1011 N   0  3  0

+   -3.9013    1.1706    0.1725 O   0  0  0

+   -4.0150   -0.8350   -0.4718 O   0  5  0

+    3.3604   -2.0356    0.0000 H   0  0  0

+    0.5307   -2.2109    0.0000 H   0  0  0

+    0.7847    1.7935    0.0000 H   0  0  0

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+  1  2  1  0

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+  7 18  1  0

+  7 19  1  0

+  7 20  1  0

+  9 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+118-91-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+    0.0796    0.6210    0.0027 C   0  0  0

+    0.4974   -0.7126    0.0006 C   0  0  0

+    1.0309    1.6438    0.0022 C   0  0  0

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+    1.8465   -1.0096   -0.0021 C   0  0  0

+   -0.6757   -1.9923    0.0017 Cl  0  0  0

+    2.3740    1.3320   -0.0004 C   0  0  0

+   -1.7595    2.2339    0.0015 O   0  0  0

+   -2.1852    0.0554   -0.0053 O   0  0  0

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+    0.7275    2.6361    0.0000 H   0  0  0

+    2.1588   -1.9991    0.0000 H   0  0  0

+    3.0813    2.0912    0.0000 H   0  0  0

+   -2.0670    3.2250    0.0000 H   0  0  0

+    3.7938   -0.2192    0.0000 H   0  0  0

+  1  2  2  0

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+  5 12  1  0

+  7 13  1  0

+  8 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+108-94-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.9494   -0.0001    0.1277 C   0  0  0

+   -0.2203   -1.2987    0.3928 C   0  0  0

+   -0.2206    1.2986    0.3928 C   0  0  0

+   -2.0826   -0.0003   -0.2897 O   0  0  0

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+   -1.2517   -1.6784    0.0000 H   0  0  0

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+  7 16  1  0

+  7 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+61477-96-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 63 66                          1 V2000

+   -3.9145   -0.6471    1.6454 C   0  0  1

+   -4.5612   -1.4153    0.5720 N   0  0  0

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+   -3.7905    1.0488    0.9540 S   0  0  0

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+ 35 59  1  0

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+ 36 61  1  0

+ 36 62  1  0

+ 36 63  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+105467-77-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 43                          1 V2000

+   -1.1740    0.1873   -0.0014 C   0  0  0

+   -2.4658   -0.5133    0.0052 C   0  0  0

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+   -2.5285   -1.9079    0.0111 C   0  0  0

+   -0.0064    2.2768   -0.0081 N   0  0  0

+   -2.4171    2.3437   -0.0037 C   0  0  0

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+   -3.5989    1.6976    0.0010 C   0  0  0

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+  8 10  2  0

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+ 20 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+ 22 38  1  0

+ 22 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2150-54-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 84 89                          1 V2000

+    6.7057   -1.7918    0.1569 O   0  0  0

+    7.4982   -0.7095   -0.0379 C   0  0  0

+    8.8982   -0.8391   -0.0074 C   0  0  0

+    6.9333    0.5447   -0.2766 C   0  0  0

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+    9.5082   -2.0887    0.2247 C   0  0  0

+    5.5792    0.6821   -0.3131 N   0  0  0

+    7.7571    1.6683   -0.4793 C   0  0  0

+    9.1082    1.5558   -0.4468 C   0  0  0

+   11.1076    0.1705   -0.1831 C   0  0  0

+    8.7475   -3.1952    0.4241 O   0  0  0

+   10.8831   -2.1775    0.2471 C   0  0  0

+    4.8548    0.1846    0.6312 N   0  0  0

+    7.0229    3.2417   -0.7790 S   0  0  0

+   11.6711   -1.0493    0.0434 C   0  0  0

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+   13.7098   -2.5170   -0.3733 O   0  0  0

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+   -6.9194   -0.5335    0.1855 C   0  0  0

+   -7.5652   -1.6418   -0.3950 C   0  0  0

+   -7.6599    0.5725    0.6069 C   0  0  0

+   -6.6118   -3.0299   -0.9136 S   0  0  0

+   -8.9110   -1.6551   -0.5608 C   0  0  0

+   -7.0395    1.6379    1.1702 O   0  0  0

+   -9.0564    0.5696    0.4403 C   0  0  0

+   -7.3176   -3.5952   -2.0097 O   0  0  0

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+   -6.6759   -4.0669    0.1986 O   0  0  0

+   -9.6872   -0.5530   -0.1513 C   0  0  0

+   -9.8404    1.6663    0.8526 C   0  0  0

+  -11.0814   -0.5525   -0.3160 C   0  0  0

+   -9.2548    2.7512    1.4207 O   0  0  0

+  -11.2061    1.6279    0.6736 C   0  0  0

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+  -13.5636    0.5087   -0.1272 S   0  0  0

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+  -11.5538   -1.4459    0.0000 H   0  0  0

+   -8.7748    3.6405    0.0000 H   0  0  0

+  -11.7323    2.4906    0.0000 H   0  0  0

+  -15.0118   -0.4931    0.0000 H   0  0  0

+  2  1  1  0

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+ 48 80  1  0

+ 51 81  1  0

+ 52 82  1  0

+ 53 83  1  0

+ 58 84  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+613-50-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -0.9761    0.5863   -0.0028 C   0  0  0

+   -1.3883   -0.7696   -0.0012 C   0  0  0

+    0.3939    0.8951   -0.0021 C   0  0  0

+   -1.9552    1.5971    0.0008 C   0  0  0

+   -0.4114   -1.7808    0.0006 C   0  0  0

+   -2.6909   -1.0686   -0.0010 N   0  0  0

+    1.3104   -0.1115    0.0001 C   0  0  0

+   -3.2688    1.2221    0.0057 C   0  0  0

+    0.9073   -1.4456    0.0008 C   0  0  0

+   -3.6058   -0.1294   -0.0022 C   0  0  0

+    2.7540    0.2153    0.0003 N   0  3  0

+    3.5808   -0.6791    0.0023 O   0  0  0

+    3.1151    1.3785   -0.0015 O   0  5  0

+    0.7048    1.8819    0.0000 H   0  0  0

+   -1.6876    2.5965    0.0000 H   0  0  0

+   -0.6942   -2.7760    0.0000 H   0  0  0

+   -4.0126    1.9412    0.0000 H   0  0  0

+    1.6224   -2.1933    0.0000 H   0  0  0

+   -4.6046   -0.3993    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  4  8  1  0

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+  7  9  1  0

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+  3 14  1  0

+  4 15  1  0

+  5 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2426-07-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -3.1221   -0.2961   -0.4480 C   0  0  0

+   -4.3733   -0.2948    0.4327 C   0  0  0

+   -3.8827    0.8882   -0.2012 O   0  0  0

+   -1.8748   -0.2950    0.4380 C   0  0  0

+   -0.6237   -0.2963   -0.4426 C   0  0  0

+    0.6236   -0.2953    0.4434 C   0  0  0

+    1.8748   -0.2966   -0.4372 C   0  0  0

+    3.1221   -0.2955    0.4488 C   0  0  0

+    4.3732   -0.2968   -0.4319 C   0  0  0

+    3.8829    0.8881    0.1988 O   0  0  0

+   -3.1222   -1.2345    0.0000 H   0  0  0

+   -5.2796   -0.0514    0.0000 H   0  0  0

+   -4.4966   -1.2251    0.0000 H   0  0  0

+   -1.4053    0.5175    0.0000 H   0  0  0

+   -2.3442    0.5176    0.0000 H   0  0  0

+   -1.0932   -1.1088    0.0000 H   0  0  0

+   -0.1543   -1.1089    0.0000 H   0  0  0

+    1.0931    0.5172    0.0000 H   0  0  0

+    0.1542    0.5173    0.0000 H   0  0  0

+    1.4053   -1.1091    0.0000 H   0  0  0

+    2.3442   -1.1092    0.0000 H   0  0  0

+    3.1220   -1.2339    0.0000 H   0  0  0

+    4.4949   -1.2273    0.0000 H   0  0  0

+    5.2798   -0.0545    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  4  5  1  0

+  5  6  1  0

+  6  7  1  0

+  7  8  1  0

+  8  9  1  0

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+  9 10  1  0

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+  6 19  1  0

+  7 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1330-78-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 49                          1 V2000

+    0.0819   -1.3720   -0.0994 P   0  0  0

+   -1.1972   -2.3447   -0.0002 O   0  0  0

+    0.1189   -0.4014    1.1846 O   0  0  0

+    1.4266   -2.2563   -0.1427 O   0  0  0

+   -0.0125   -0.5570   -1.3312 O   0  0  0

+   -2.2872   -1.5465    0.1472 C   0  0  0

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+    2.4700   -1.3858   -0.1219 C   0  0  0

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+    3.0802   -1.0614    1.0808 C   0  0  0

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+   -2.2752   -0.2309    0.0000 H   0  0  0

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+   -1.9912    1.0128    0.0000 H   0  0  0

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+   -4.5282   -1.2364    0.0000 H   0  0  0

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+   -4.0057    1.1505    0.0000 H   0  0  0

+   -5.3917    1.0875    0.0000 H   0  0  0

+   -5.3287   -0.2985    0.0000 H   0  0  0

+   -0.0691    4.4474    0.0000 H   0  0  0

+   -2.0732    4.4087    0.0000 H   0  0  0

+   -3.4034    4.0145    0.0000 H   0  0  0

+   -3.0092    2.6843    0.0000 H   0  0  0

+    6.3795    0.5982    0.0000 H   0  0  0

+    6.5043    1.9800    0.0000 H   0  0  0

+    5.1225    2.1048    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

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+ 16 21  1  0

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+ 24 42  1  0

+ 24 43  1  0

+ 24 44  1  0

+ 26 45  1  0

+ 26 46  1  0

+ 26 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+83-72-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -0.4463    0.7365   -0.0023 C   0  0  0

+   -0.8471   -0.6113   -0.0015 C   0  0  0

+    0.9954    1.0639   -0.0013 C   0  0  0

+   -1.4057    1.7427    0.0017 C   0  0  0

+    0.1809   -1.6766    0.0003 C   0  0  0

+   -2.1992   -0.9281   -0.0019 C   0  0  0

+    1.9949   -0.0304    0.0006 C   0  0  0

+    1.3585    2.2227   -0.0024 O   0  0  0

+   -2.7513    1.4104    0.0065 C   0  0  0

+    1.6029   -1.3212    0.0013 C   0  0  0

+   -0.1542   -2.8454    0.0006 O   0  0  0

+   -3.1448    0.0861   -0.0032 C   0  0  0

+    3.3148    0.2684    0.0015 O   0  0  0

+   -1.1145    2.7419    0.0000 H   0  0  0

+   -2.5019   -1.9239    0.0000 H   0  0  0

+   -3.4698    2.1633    0.0000 H   0  0  0

+    2.3202   -2.0753    0.0000 H   0  0  0

+   -4.1580   -0.1520    0.0000 H   0  0  0

+    4.3299    0.4982    0.0000 H   0  0  0

+  1  2  2  0

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+  4 14  1  0

+  6 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 12 18  1  0

+ 13 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64808-48-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 31                          1 V2000

+   -3.2920    0.5991    0.3926 C   0  0  0

+   -4.5739    0.1118    0.0628 C   0  0  0

+   -2.2623   -0.2824    0.6802 N   0  0  0

+   -3.0688    1.9701    0.4211 C   0  0  0

+   -5.6053    1.0199   -0.2257 C   0  0  0

+   -4.8186   -1.2823    0.0225 C   0  0  0

+   -1.5787   -0.9088   -0.3494 C   0  0  0

+   -4.0981    2.8429    0.1279 C   0  0  0

+   -5.3636    2.3620   -0.1858 C   0  0  0

+   -4.5835   -1.9713   -1.1018 O   0  0  0

+   -5.2853   -1.9121    1.1088 O   0  0  0

+   -0.6326   -1.9148   -0.0642 C   0  0  0

+   -1.8251   -0.5539   -1.6699 C   0  0  0

+   -3.8125    4.5548    0.1659 Cl  0  0  0

+    0.0506   -2.5387   -1.1195 C   0  0  0

+   -0.3735   -2.2923    1.2769 C   0  0  0

+   -1.1432   -1.1790   -2.6933 C   0  0  0

+   -0.2070   -2.1656   -2.4179 C   0  0  0

+    0.6418   -1.7314    1.9461 O   0  0  0

+   -1.1440   -3.2101    1.8750 O   0  0  0

+   12.4584    0.3893    0.0223 Na  0  3  0

+   21.1002    0.9538   -0.0019 Na  0  3  0

+   -1.5912    0.4753    0.0000 H   0  0  0

+   -2.1191    2.3201    0.0000 H   0  0  0

+   -6.5611    0.6868    0.0000 H   0  0  0

+   -6.1423    3.0085    0.0000 H   0  0  0

+   -2.4909    0.2085    0.0000 H   0  0  0

+    0.7161   -3.3013    0.0000 H   0  0  0

+   -0.4337   -0.4572    0.0000 H   0  0  0

+    0.5789   -1.5278    0.0000 H   0  0  0

+   -5.8879   -2.7253    0.0000 H   0  0  0

+   -1.7948   -3.9853    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6 10  2  0

+  6 11  1  0

+  7 12  1  0

+  7 13  2  0

+  8 14  1  0

+ 12 15  2  0

+ 12 16  1  0

+ 13 17  1  0

+ 15 18  1  0

+ 16 19  2  0

+ 16 20  1  0

+  8  9  1  0

+ 17 18  2  0

+  3 23  1  0

+  4 24  1  0

+  5 25  1  0

+  9 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 11 31  1  0

+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+628-02-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    0.7328   -0.7637    0.0000 C   0  0  0

+   -0.4111    0.2524    0.0000 C   0  0  0

+    2.0519   -0.0352    0.0000 C   0  0  0

+   -1.7504   -0.4873    0.0000 C   0  0  0

+    3.2061   -0.7311    0.0000 N   0  0  0

+    2.0750    1.1774    0.0000 O   0  0  0

+   -2.8942    0.5289    0.0000 C   0  0  0

+   -4.2335   -0.2109    0.0000 C   0  0  0

+   -0.1214   -1.5299    0.0000 H   0  0  0

+    1.3976   -1.6990    0.0000 H   0  0  0

+    0.4431    1.0187    0.0000 H   0  0  0

+   -1.0759    1.1877    0.0000 H   0  0  0

+   -2.6046   -1.2535    0.0000 H   0  0  0

+   -1.0857   -1.4226    0.0000 H   0  0  0

+    3.1843   -1.8784    0.0000 H   0  0  0

+    4.2106   -0.1763    0.0000 H   0  0  0

+   -2.0400    1.2951    0.0000 H   0  0  0

+   -3.5590    1.4642    0.0000 H   0  0  0

+   -4.7883    0.7935    0.0000 H   0  0  0

+   -5.2379   -0.7657    0.0000 H   0  0  0

+   -3.6787   -1.2153    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  3  6  2  0

+  4  7  1  0

+  7  8  1  0

+  1  9  1  0

+  1 10  1  0

+  2 11  1  0

+  2 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  7 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  8 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7381-01-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 47                          1 V2000

+    0.4483   -0.5643    0.0497 C   0  0  0

+   -0.7749   -0.0769    0.7826 C   0  0  0

+    1.6555   -0.4843    0.6313 O   0  0  0

+    0.3419   -1.0318   -1.0593 O   0  0  0

+   -2.0108   -0.2806   -0.0961 C   0  0  0

+    2.8341   -0.9540   -0.0749 C   0  0  0

+   -3.2527    0.2143    0.6480 C   0  0  0

+    4.0699   -0.7503    0.8038 C   0  0  0

+   -4.4886    0.0106   -0.2306 C   0  0  0

+    5.5424   -1.3370   -0.0784 S   0  0  0

+   -5.7305    0.5055    0.5134 C   0  0  0

+    5.5536   -2.7533   -0.1942 O   0  0  0

+    5.8728   -0.4876   -1.1685 O   0  0  0

+    6.6682   -1.0704    0.9105 O   0  0  0

+   -6.9663    0.3017   -0.3652 C   0  0  0

+   -8.2083    0.7966    0.3788 C   0  0  0

+   -9.4441    0.5929   -0.4998 C   0  0  0

+  -10.6860    1.0878    0.2442 C   0  0  0

+  -11.9219    0.8841   -0.6344 C   0  0  0

+  -13.1638    1.3790    0.1096 C   0  0  0

+   14.4879    4.2764   -0.1291 Na  0  3  0

+   -0.1541    0.6282    0.0000 H   0  0  0

+   -1.2303    0.7448    0.0000 H   0  0  0

+   -2.6316   -0.9857    0.0000 H   0  0  0

+   -1.5554   -1.1023    0.0000 H   0  0  0

+    2.2133   -1.6590    0.0000 H   0  0  0

+    3.2895   -1.7757    0.0000 H   0  0  0

+   -2.6319    0.9194    0.0000 H   0  0  0

+   -3.7081    1.0360    0.0000 H   0  0  0

+    4.6907   -0.0452    0.0000 H   0  0  0

+    3.6145    0.0714    0.0000 H   0  0  0

+   -5.1094   -0.6945    0.0000 H   0  0  0

+   -4.0332   -0.8111    0.0000 H   0  0  0

+   -5.1097    1.2106    0.0000 H   0  0  0

+   -6.1860    1.3271    0.0000 H   0  0  0

+   -7.5871   -0.4034    0.0000 H   0  0  0

+   -6.5108   -0.5199    0.0000 H   0  0  0

+   -7.5875    1.5017    0.0000 H   0  0  0

+   -8.6637    1.6183    0.0000 H   0  0  0

+  -10.0649   -0.1122    0.0000 H   0  0  0

+   -8.9887   -0.2288    0.0000 H   0  0  0

+  -10.0652    1.7929    0.0000 H   0  0  0

+  -11.1414    1.9095    0.0000 H   0  0  0

+  -12.5427    0.1790    0.0000 H   0  0  0

+  -11.4665    0.0624    0.0000 H   0  0  0

+  -12.8160    2.2517    0.0000 H   0  0  0

+  -14.0365    1.7268    0.0000 H   0  0  0

+  -13.5116    0.5063    0.0000 H   0  0  0

+    7.5823   -0.8539    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  6  8  1  0

+  7  9  1  0

+  8 10  1  0

+  9 11  1  0

+ 10 12  2  0

+ 10 13  2  0

+ 10 14  1  0

+ 11 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+ 17 18  1  0

+ 18 19  1  0

+ 19 20  1  0

+  2 22  1  0

+  2 23  1  0

+  5 24  1  0

+  5 25  1  0

+  6 26  1  0

+  6 27  1  0

+  7 28  1  0

+  7 29  1  0

+  8 30  1  0

+  8 31  1  0

+  9 32  1  0

+  9 33  1  0

+ 11 34  1  0

+ 11 35  1  0

+ 15 36  1  0

+ 15 37  1  0

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+ 17 40  1  0

+ 17 41  1  0

+ 18 42  1  0

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+ 19 44  1  0

+ 19 45  1  0

+ 20 46  1  0

+ 20 47  1  0

+ 20 48  1  0

+ 14 49  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+97-18-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    1.2673    1.1748   -0.1405 C   0  0  0

+   -0.2423    2.0776   -0.2443 S   0  0  0

+    1.6847    0.3864   -1.2113 C   0  0  0

+    2.0464    1.2515    1.0055 C   0  0  0

+   -1.3967    0.7773    0.0407 C   0  0  0

+    2.8727   -0.3211   -1.1247 C   0  0  0

+    0.9276    0.3122   -2.3391 O   0  0  0

+    3.2313    0.5422    1.0846 C   0  0  0

+   -2.7617    1.0086   -0.1156 C   0  0  0

+   -0.9480   -0.4818    0.4159 C   0  0  0

+    3.6426   -0.2439    0.0231 C   0  0  0

+    3.3962   -1.3042   -2.4563 Cl  0  0  0

+    4.2047    0.6392    2.5187 Cl  0  0  0

+   -3.6654   -0.0177    0.1093 C   0  0  0

+   -3.2064    2.2393   -0.4876 O   0  0  0

+   -1.8558   -1.5009    0.6385 C   0  0  0

+   -3.2117   -1.2690    0.4882 C   0  0  0

+   -5.3671    0.2667   -0.0838 Cl  0  0  0

+   -1.2930   -3.0749    1.1070 Cl  0  0  0

+    2.2681    2.2400    0.0000 H   0  0  0

+   -0.0806    0.2134    0.0000 H   0  0  0

+    0.0463   -0.6758    0.0000 H   0  0  0

+    4.5343   -0.7246    0.0000 H   0  0  0

+   -3.5507    3.1921    0.0000 H   0  0  0

+   -3.8614   -2.0463    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  6 11  1  0

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+  8 13  1  0

+  9 14  1  0

+  9 15  1  0

+ 10 16  2  0

+ 14 17  2  0

+ 14 18  1  0

+ 16 19  1  0

+  8 11  2  0

+ 16 17  1  0

+  4 20  1  0

+  7 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 15 24  1  0

+ 17 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1163-05-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    1.1944    0.0324    0.0038 C   0  0  0

+    1.1627   -1.3844   -0.0004 C   0  0  0

+    2.4880    0.7237    0.0025 C   0  0  0

+   -0.0006    0.7491    0.0032 C   0  0  0

+   -0.0010   -2.0293    0.0010 N   0  3  0

+    2.3759   -2.1181   -0.0057 C   0  0  0

+    3.6712   -0.0483   -0.0028 C   0  0  0

+    2.5718    2.1165    0.0060 C   0  0  0

+   -1.1956    0.0332   -0.0015 C   0  0  0

+   -1.1643   -1.3840    0.0064 C   0  0  0

+   -0.0013   -3.4453   -0.0028 O   0  5  0

+    3.5753   -1.5043   -0.0073 C   0  0  0

+    4.9132    0.5969   -0.0041 C   0  0  0

+    3.8080    2.7225    0.0042 C   0  0  0

+   -2.4890    0.7248   -0.0028 C   0  0  0

+   -2.3777   -2.1173    0.0082 C   0  0  0

+    4.9697    1.9611   -0.0002 C   0  0  0

+   -3.6719   -0.0471   -0.0081 C   0  0  0

+   -2.5734    2.1177    0.0016 C   0  0  0

+   -3.5770   -1.5030    0.0136 C   0  0  0

+   -4.9136    0.6000   -0.0094 C   0  0  0

+   -3.7996    2.7212    0.0006 C   0  0  0

+   -4.9646    1.9645   -0.0055 C   0  0  0

+   -0.0003    1.7957    0.0000 H   0  0  0

+    2.3388   -3.1640    0.0000 H   0  0  0

+    1.7007    2.6967    0.0000 H   0  0  0

+    4.4497   -2.0794    0.0000 H   0  0  0

+    5.7963    0.0352    0.0000 H   0  0  0

+    3.8731    3.7671    0.0000 H   0  0  0

+   -2.3410   -3.1632    0.0000 H   0  0  0

+    5.9006    2.4394    0.0000 H   0  0  0

+   -1.7020    2.6973    0.0000 H   0  0  0

+   -4.4517   -2.0777    0.0000 H   0  0  0

+   -5.7982    0.0406    0.0000 H   0  0  0

+   -3.8617    3.7659    0.0000 H   0  0  0

+   -5.8935    2.4466    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  2  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 13 17  1  0

+ 15 18  2  0

+ 15 19  1  0

+ 16 20  2  0

+ 18 21  1  0

+ 19 22  2  0

+ 21 23  2  0

+  7 12  1  0

+  9 10  1  0

+ 14 17  2  0

+ 18 20  1  0

+ 22 23  1  0

+  4 24  1  0

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+  8 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 17 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+ 21 34  1  0

+ 22 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+115609-71-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+    0.7956   -0.5545    0.0016 C   0  0  0

+   -0.6640   -0.6155    0.0011 C   0  0  0

+    1.4154    0.6978    0.0010 C   0  0  0

+    1.7720   -1.4904   -0.0027 N   0  0  0

+   -1.3960    0.5982    0.0000 C   0  0  0

+   -1.3116   -1.7795    0.0012 N   0  0  0

+    2.7775    0.4514    0.0017 N   0  0  0

+    0.6492    1.8661    0.0006 C   0  0  0

+    2.9440   -0.9019    0.0003 C   0  0  0

+   -0.7071    1.8259   -0.0010 C   0  0  0

+   -2.7325    0.5582   -0.0005 N   0  0  0

+   -2.6273   -1.7939    0.0003 C   0  0  0

+    3.8423    1.4577    0.0014 C   0  0  0

+    4.1604   -1.5531   -0.0023 N   0  0  0

+   -1.4878    3.1150   -0.0022 C   0  0  0

+   -3.3503   -0.6022    0.0001 C   0  0  0

+   -4.8567   -0.6444    0.0000 C   0  0  0

+    1.1289    2.7868    0.0000 H   0  0  0

+   -3.1316   -2.7013    0.0000 H   0  0  0

+    4.5554    0.7032    0.0000 H   0  0  0

+    4.5968    2.1708    0.0000 H   0  0  0

+    3.1292    2.2122    0.0000 H   0  0  0

+    4.1937   -2.5907    0.0000 H   0  0  0

+    5.0424   -1.0055    0.0000 H   0  0  0

+   -0.5998    3.6528    0.0000 H   0  0  0

+   -2.0256    4.0030    0.0000 H   0  0  0

+   -2.3758    2.5772    0.0000 H   0  0  0

+   -4.8858    0.3933    0.0000 H   0  0  0

+   -5.8944   -0.6735    0.0000 H   0  0  0

+   -4.8276   -1.6821    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

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+  4  9  2  0

+  5 10  1  0

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+  6 12  2  0

+  7 13  1  0

+  9 14  1  0

+ 10 15  1  0

+ 11 16  2  0

+ 16 17  1  0

+  7  9  1  0

+  8 10  2  0

+ 12 16  1  0

+  8 18  1  0

+ 12 19  1  0

+ 13 20  1  0

+ 13 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+56-57-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.0115   -0.4494   -0.0184 C   0  0  0

+   -1.3405   -0.0252   -0.0085 C   0  0  0

+    1.0311    0.5193    0.0312 C   0  0  0

+    0.3081   -1.8206   -0.0829 C   0  0  0

+   -1.6280    1.2799    0.0469 N   0  3  0

+   -2.3604   -0.9916   -0.0581 C   0  0  0

+    0.6685    1.8351    0.0871 C   0  0  0

+    2.4574    0.1232    0.0227 N   0  3  0

+   -0.7067   -2.7266   -0.1353 C   0  0  0

+   -0.6795    2.1853    0.0929 C   0  0  0

+   -2.9825    1.6925    0.0558 O   0  5  0

+   -2.0371   -2.3121   -0.1144 C   0  0  0

+    2.8418   -0.7841    0.7385 O   0  0  0

+    3.2465    0.7047   -0.7003 O   0  5  0

+    1.3014   -2.1437    0.0000 H   0  0  0

+   -3.3625   -0.6968    0.0000 H   0  0  0

+    1.4017    2.5791    0.0000 H   0  0  0

+   -0.4855   -3.7475    0.0000 H   0  0  0

+   -0.9420    3.1963    0.0000 H   0  0  0

+   -2.7982   -3.0275    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  5 11  1  0

+  6 12  2  0

+  8 13  2  0

+  8 14  1  0

+  7 10  2  0

+  9 12  1  0

+  4 15  1  0

+  6 16  1  0

+  7 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+93673-37-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+    0.0903    0.2439    0.1310 C   0  0  0

+   -0.4573   -1.0637   -0.0197 C   0  0  0

+    1.5465    0.3730    0.2057 C   0  0  0

+   -0.7151    1.3869    0.2024 C   0  0  0

+   -1.8605   -1.2224   -0.0917 C   0  0  0

+    0.4008   -2.1677   -0.0945 C   0  0  0

+    2.3359   -0.7633    0.1288 C   0  0  0

+    2.1843    1.6908    0.3600 C   0  0  0

+   -2.1032    1.2415    0.1255 C   0  0  0

+   -2.6116   -0.0547   -0.0094 C   0  0  0

+   -2.8174   -2.3118   -0.2342 C   0  0  0

+    1.7521   -2.0151   -0.0215 C   0  0  0

+    3.8343   -0.6243    0.2106 C   0  0  1

+    3.4685    1.8361    0.0494 C   0  0  0

+   -3.0406    2.2915    0.1821 C   0  0  0

+   -4.0256   -0.3631   -0.0962 C   0  0  0

+   -4.0869   -1.8150   -0.2376 C   0  0  0

+    4.2725    0.6738   -0.4641 C   0  0  2

+    4.2370   -0.6081    1.5816 O   0  0  0

+   -4.3753    2.0085    0.0954 C   0  0  0

+   -4.8921    0.7198   -0.0277 C   0  0  0

+    4.0951    0.5595   -1.8774 O   0  0  0

+   -0.2828    2.3388    0.0000 H   0  0  0

+   -0.0052   -3.1312    0.0000 H   0  0  0

+    1.5799    2.5439    0.0000 H   0  0  0

+   -2.5704   -3.3277    0.0000 H   0  0  0

+    2.3625   -2.8639    0.0000 H   0  0  0

+    3.9036   -1.6675    0.0000 H   0  0  0

+    3.9010    2.7880    0.0000 H   0  0  0

+   -2.7152    3.2851    0.0000 H   0  0  0

+   -4.9627   -2.3860    0.0000 H   0  0  0

+    5.3078    0.8195    0.0000 H   0  0  0

+    5.2817   -0.5661    0.0000 H   0  0  0

+   -5.0482    2.8087    0.0000 H   0  0  0

+   -5.9264    0.5669    0.0000 H   0  0  0

+    3.2162   -0.0068    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  7 13  1  0

+  8 14  2  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  2  0

+ 13 18  1  0

+ 13 19  1  0

+ 15 20  2  0

+ 16 21  2  0

+ 18 22  1  0

+  7 12  1  0

+  9 10  1  0

+ 14 18  1  0

+ 16 17  1  0

+ 20 21  1  0

+  4 23  1  0

+  6 24  1  0

+  8 25  1  0

+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5131-58-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.4737    0.2475    0.0341 C   0  0  0

+    0.1736   -0.9723   -0.1210 C   0  0  0

+    0.2619    1.4079    0.1813 C   0  0  0

+   -1.9526    0.3046    0.0353 N   0  3  0

+    1.5605   -1.0242   -0.1279 C   0  0  0

+   -0.5707   -2.1448   -0.2693 N   0  0  0

+    1.6424    1.3597    0.1749 C   0  0  0

+   -2.5347    1.0307   -0.7504 O   0  0  0

+   -2.5876   -0.3745    0.8222 O   0  5  0

+    2.2961    0.1429    0.0202 C   0  0  0

+    3.6920    0.0951    0.0134 N   0  0  0

+   -0.2215    2.3242    0.0000 H   0  0  0

+    2.0439   -1.9404    0.0000 H   0  0  0

+   -1.6057   -2.1013    0.0000 H   0  0  0

+   -0.0909   -3.0629    0.0000 H   0  0  0

+    2.1895    2.2394    0.0000 H   0  0  0

+    4.1790   -0.8193    0.0000 H   0  0  0

+    4.2404    0.9740    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  4  9  1  0

+  5 10  2  0

+ 10 11  1  0

+  7 10  1  0

+  3 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  7 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+116-29-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 26                          1 V2000

+    0.8705    0.6227    0.5469 C   0  0  0

+   -0.5823    1.1961    1.3625 S   0  0  0

+    1.3279    1.2699   -0.5875 C   0  0  0

+    1.5559   -0.4696    1.0436 C   0  0  0

+   -1.9548    0.3524    0.6489 C   0  0  0

+   -0.4886    0.7202    2.6981 O   0  0  0

+   -0.7263    2.5578    0.9827 O   0  0  0

+    2.4686    0.8205   -1.2279 C   0  0  0

+    0.4703    2.6464   -1.2066 Cl  0  0  0

+    2.6967   -0.9203    0.4036 C   0  0  0

+   -2.3803   -0.8500    1.1826 C   0  0  0

+   -2.6092    0.8957   -0.4406 C   0  0  0

+    3.1518   -0.2764   -0.7344 C   0  0  0

+    3.5578   -2.2922    1.0280 Cl  0  0  0

+   -3.4569   -1.5119    0.6236 C   0  0  0

+   -3.6862    0.2345   -1.0006 C   0  0  0

+    4.5836   -0.8410   -1.5376 Cl  0  0  0

+   -4.1091   -0.9711   -0.4704 C   0  0  0

+   -5.4617   -1.8021   -1.1731 Cl  0  0  0

+    0.9440   -1.2060    0.0000 H   0  0  0

+    3.0814    1.5561    0.0000 H   0  0  0

+   -1.6358   -1.4519    0.0000 H   0  0  0

+   -2.5411    1.8507    0.0000 H   0  0  0

+   -3.5244   -2.4669    0.0000 H   0  0  0

+   -4.4314    0.8356    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  2  7  2  0

+  3  8  2  0

+  3  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  2  0

+  8 13  1  0

+ 10 14  1  0

+ 11 15  2  0

+ 12 16  1  0

+ 13 17  1  0

+ 15 18  1  0

+ 18 19  1  0

+ 10 13  2  0

+ 16 18  2  0

+  4 20  1  0

+  8 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+ 15 24  1  0

+ 16 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7040-57-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+    2.2201    0.2792   -0.1812 C   0  0  0

+    0.9920   -0.4170    0.4086 C   0  0  0

+    1.7809    1.5356   -0.9358 C   0  0  0

+    3.1760    0.6702    0.9477 C   0  0  0

+    2.9317   -0.6721   -1.1454 C   0  0  0

+    0.1038   -0.7908   -0.6466 O   0  0  0

+    1.4322   -1.6678    1.1718 C   0  0  0

+   -1.3822   -0.4029   -0.1634 P   0  0  0

+   -2.5532   -0.6549   -1.5377 C   0  0  0

+   -1.7695   -1.2611    0.9784 O   0  0  0

+   -1.4216    1.5921    0.4240 Cl  0  0  0

+    0.5744    0.4323    0.0000 H   0  0  0

+    2.6743    1.8479    0.0000 H   0  0  0

+    1.4686    2.4290    0.0000 H   0  0  0

+    0.8875    1.2233    0.0000 H   0  0  0

+    3.5343   -0.2058    0.0000 H   0  0  0

+    4.0520    1.0285    0.0000 H   0  0  0

+    2.8177    1.5462    0.0000 H   0  0  0

+    2.1738   -1.2390    0.0000 H   0  0  0

+    3.4986   -1.4300    0.0000 H   0  0  0

+    3.6896   -0.1052    0.0000 H   0  0  0

+    0.5394   -1.9820    0.0000 H   0  0  0

+    1.7464   -2.5606    0.0000 H   0  0  0

+    2.3250   -1.3536    0.0000 H   0  0  0

+   -2.7523    0.2703    0.0000 H   0  0  0

+   -3.4784   -0.8540    0.0000 H   0  0  0

+   -2.3541   -1.5801    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  6  8  1  0

+  8  9  1  0

+  8 10  2  0

+  8 11  1  0

+  2 12  1  0

+  3 13  1  0

+  3 14  1  0

+  3 15  1  0

+  4 16  1  0

+  4 17  1  0

+  4 18  1  0

+  5 19  1  0

+  5 20  1  0

+  5 21  1  0

+  7 22  1  0

+  7 23  1  0

+  7 24  1  0

+  9 25  1  0

+  9 26  1  0

+  9 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+101-77-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    1.2304   -0.9321    0.0001 C   0  0  0

+    0.0000   -1.8022    0.0000 C   0  0  0

+    1.7937   -0.5337    1.1988 C   0  0  0

+    1.7971   -0.5386   -1.1982 C   0  0  0

+   -1.2305   -0.9321   -0.0002 C   0  0  0

+    2.9211    0.2636    1.2025 C   0  0  0

+    2.9248    0.2589   -1.2017 C   0  0  0

+   -1.7935   -0.5339   -1.1986 C   0  0  0

+   -1.7972   -0.5383    1.1984 C   0  0  0

+    3.4897    0.6655    0.0002 C   0  0  0

+   -2.9213    0.2636   -1.2023 C   0  0  0

+   -2.9246    0.2589    1.2019 C   0  0  0

+    4.6298    1.4723    0.0003 N   0  0  0

+   -3.4897    0.6655   -0.0005 C   0  0  0

+   -4.6298    1.4723   -0.0006 N   0  0  0

+   -0.5187   -2.3833    0.0000 H   0  0  0

+    0.5187   -2.3833    0.0000 H   0  0  0

+    1.3439    0.1022    0.0000 H   0  0  0

+    2.2441   -1.1765    0.0000 H   0  0  0

+    2.4714    0.8996    0.0000 H   0  0  0

+    3.3772   -0.3752    0.0000 H   0  0  0

+   -1.3438    0.1020    0.0000 H   0  0  0

+   -2.2443   -1.1761    0.0000 H   0  0  0

+   -2.4716    0.8996    0.0000 H   0  0  0

+   -3.3769   -0.3752    0.0000 H   0  0  0

+    5.3374    1.1466    0.0000 H   0  0  0

+    4.5580    2.2479    0.0000 H   0  0  0

+   -4.5580    2.2479    0.0000 H   0  0  0

+   -5.3374    1.1466    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  5  9  1  0

+  6 10  1  0

+  8 11  1  0

+  9 12  2  0

+ 10 13  1  0

+ 11 14  2  0

+ 14 15  1  0

+  7 10  2  0

+ 12 14  1  0

+  2 16  1  0

+  2 17  1  0

+  3 18  1  0

+  4 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24096-53-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 23                          1 V2000

+   -0.4139    0.0007   -0.0034 C   0  0  0

+   -1.8159    0.0021   -0.0026 N   0  0  0

+    0.2822    1.1869   -0.1899 C   0  0  0

+    0.2803   -1.1862    0.1882 C   0  0  0

+   -2.5416   -0.9643   -0.5786 C   0  0  0

+   -2.5391    0.9669    0.5790 C   0  0  0

+    1.6649    1.1830   -0.1902 C   0  0  0

+    1.6626   -1.1851    0.1871 C   0  0  0

+   -4.0122   -0.6582   -0.3963 C   0  0  0

+   -2.0918   -1.9311   -1.1553 O   0  0  0

+   -4.0105    0.6646    0.3966 C   0  0  0

+   -2.0869    1.9300    1.1601 O   0  0  0

+    2.3545   -0.0019   -0.0049 C   0  0  0

+    2.5363    2.6662   -0.4240 Cl  0  0  0

+    2.5313   -2.6688    0.4271 Cl  0  0  0

+   -0.2291    2.0827    0.0000 H   0  0  0

+   -0.2325   -2.0811    0.0000 H   0  0  0

+   -5.0411   -0.5868    0.0000 H   0  0  0

+   -4.1533   -1.6799    0.0000 H   0  0  0

+   -4.1490    1.6867    0.0000 H   0  0  0

+   -5.0396    0.5959    0.0000 H   0  0  0

+    3.3859   -0.0030    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  2  0

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+  7 13  2  0

+  7 14  1  0

+  8 15  1  0

+  8 13  1  0

+  9 11  1  0

+  3 16  1  0

+  4 17  1  0

+  9 18  1  0

+  9 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1477-55-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -0.0002   -0.7212    0.0000 C   0  0  0

+   -1.1584   -0.0301   -0.3021 C   0  0  0

+    1.1585   -0.0299    0.3021 C   0  0  0

+   -1.1583    1.3525   -0.3022 C   0  0  0

+   -2.4211   -0.7836   -0.6319 C   0  0  0

+    1.1585    1.3522    0.3019 C   0  0  0

+    2.4212   -0.7834    0.6319 C   0  0  0

+   -0.0002    2.0435    0.0002 C   0  0  0

+   -3.1812   -1.0287    0.6011 N   0  0  0

+    3.1812   -1.0288   -0.6010 N   0  0  0

+   -0.0002   -1.7331    0.0000 H   0  0  0

+   -2.0383    1.8522    0.0000 H   0  0  0

+   -2.5586   -1.7862    0.0000 H   0  0  0

+   -1.5772   -1.3420    0.0000 H   0  0  0

+    2.0385    1.8519    0.0000 H   0  0  0

+    1.5772   -1.3417    0.0000 H   0  0  0

+    2.5584   -1.7860    0.0000 H   0  0  0

+   -0.0002    3.0554    0.0000 H   0  0  0

+   -3.9317   -0.3499    0.0000 H   0  0  0

+   -3.3938   -2.0181    0.0000 H   0  0  0

+    3.3934   -2.0182    0.0000 H   0  0  0

+    3.9320   -0.3503    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  7 10  1  0

+  6  8  1  0

+  1 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+40180-04-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -1.0253    0.4257    0.0621 C   0  0  0

+   -2.4801    0.6738    0.0877 C   0  0  0

+   -0.1312    1.5002    0.0130 C   0  0  0

+   -0.5369   -0.8838    0.0926 C   0  0  0

+   -3.4162   -0.4501    0.0128 C   0  0  0

+   -2.9021    1.8131    0.1710 O   0  0  0

+    1.2278    1.2627   -0.0108 C   0  0  0

+   -0.7301    3.1294   -0.0185 Cl  0  0  0

+    0.8205   -1.1116    0.0686 C   0  0  0

+   -4.8010   -0.4308   -0.0821 C   0  0  0

+   -3.0734   -2.2010    0.0121 S   0  0  0

+    1.7070   -0.0420    0.0140 C   0  0  0

+    2.3400    2.5942   -0.0723 Cl  0  0  0

+   -5.4397   -1.6434   -0.1381 C   0  0  0

+   -4.7018   -2.7850   -0.1013 C   0  0  0

+    3.0446   -0.2721   -0.0100 O   0  0  0

+    3.2204   -1.6898    0.0247 C   0  0  0

+    4.6919   -2.0142    0.0003 C   0  0  0

+    5.0977   -3.2934    0.0260 O   0  0  0

+    5.5064   -1.1228   -0.0425 O   0  0  0

+   -1.2005   -1.6878    0.0000 H   0  0  0

+    1.1840   -2.0886    0.0000 H   0  0  0

+   -5.3334    0.4654    0.0000 H   0  0  0

+   -6.4811   -1.6898    0.0000 H   0  0  0

+   -5.0360   -3.7724    0.0000 H   0  0  0

+    2.1780   -1.7001    0.0000 H   0  0  0

+    3.1127   -2.7267    0.0000 H   0  0  0

+    5.4129   -4.2870    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  7 12  2  0

+  7 13  1  0

+ 10 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 16 17  1  0

+ 17 18  1  0

+ 18 19  1  0

+ 18 20  2  0

+  9 12  1  0

+ 14 15  2  0

+  4 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 17 26  1  0

+ 17 27  1  0

+ 19 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+59-33-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 56                          1 V2000

+   -4.3159    0.5471   -0.1069 N   0  0  0

+   -4.9193    1.6918    0.4006 C   0  0  0

+   -4.2934   -0.6831    0.6883 C   0  0  0

+   -3.7078    0.5690   -1.4396 C   0  0  0

+   -6.2368    1.9846    0.0623 C   0  0  0

+   -4.2370    2.4910    1.2060 N   0  0  0

+   -5.5900   -1.4274    0.4991 C   0  0  0

+   -2.4835    1.4866   -1.4264 C   0  0  0

+   -6.8249    3.1266    0.5748 C   0  0  0

+   -4.7726    3.5870    1.7097 C   0  0  0

+   -5.6941   -2.3934   -0.4850 C   0  0  0

+   -6.6716   -1.1474    1.3132 C   0  0  0

+   -1.8738    1.5086   -2.7627 N   0  0  0

+   -6.0730    3.9409    1.4117 C   0  0  0

+   -6.8812   -3.0773   -0.6603 C   0  0  0

+   -7.8613   -1.8288    1.1420 C   0  0  0

+   -0.7109    2.4024   -2.6814 C   0  0  0

+   -1.3516    0.1581   -3.0108 C   0  0  0

+   -7.9699   -2.7944    0.1522 C   0  0  0

+   -9.1390   -3.4660   -0.0183 O   0  0  0

+  -10.0534   -2.9567    0.9546 C   0  0  0

+   12.2808   -1.1254   -0.9359 C   0  0  0

+   11.5182   -0.0343   -0.7580 C   0  0  0

+   13.1821   -1.5792    0.1408 C   0  0  0

+   11.7463    0.8435    0.4060 C   0  0  0

+   14.3887   -2.0962   -0.1637 O   0  0  0

+   12.8365   -1.4867    1.3014 O   0  0  0

+   10.8992    1.8604    0.6593 O   0  0  0

+   12.6976    0.6495    1.1357 O   0  0  0

+   -3.9739   -1.5488    0.0000 H   0  0  0

+   -3.3865   -0.5125    0.0000 H   0  0  0

+   -3.9674   -0.3165    0.0000 H   0  0  0

+   -2.9495    0.0431    0.0000 H   0  0  0

+   -6.8004    1.2539    0.0000 H   0  0  0

+   -2.2239    2.3721    0.0000 H   0  0  0

+   -3.2418    2.0125    0.0000 H   0  0  0

+   -7.7393    3.2508    0.0000 H   0  0  0

+   -4.1845    4.2981    0.0000 H   0  0  0

+   -4.9211   -2.8974    0.0000 H   0  0  0

+   -6.7943   -0.2328    0.0000 H   0  0  0

+   -6.3278    4.8278    0.0000 H   0  0  0

+   -6.7577   -3.9918    0.0000 H   0  0  0

+   -8.6325   -1.3221    0.0000 H   0  0  0

+   -0.1485    1.6707    0.0000 H   0  0  0

+    0.0208    2.9648    0.0000 H   0  0  0

+   -1.2733    3.1341    0.0000 H   0  0  0

+   -2.2123   -0.1747    0.0000 H   0  0  0

+   -1.0188   -0.7026    0.0000 H   0  0  0

+   -0.4909    0.4909    0.0000 H   0  0  0

+   -9.6044   -2.1505    0.0000 H   0  0  0

+  -10.8596   -2.5077    0.0000 H   0  0  0

+  -10.5024   -3.7629    0.0000 H   0  0  0

+   11.6768   -1.8230    0.0000 H   0  0  0

+   10.6100   -0.1976    0.0000 H   0  0  0

+   15.2369   -2.4596    0.0000 H   0  0  0

+   10.3086    2.5694    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  4  8  1  0

+  5  9  2  0

+  6 10  1  0

+  7 11  1  0

+  7 12  2  0

+  8 13  1  0

+  9 14  1  0

+ 11 15  2  0

+ 12 16  1  0

+ 13 17  1  0

+ 13 18  1  0

+ 15 19  1  0

+ 19 20  1  0

+ 20 21  1  0

+ 22 23  2  0

+ 22 24  1  0

+ 23 25  1  0

+ 24 26  1  0

+ 24 27  2  0

+ 25 28  1  0

+ 25 29  2  0

+ 10 14  2  0

+ 16 19  2  0

+  3 30  1  0

+  3 31  1  0

+  4 32  1  0

+  4 33  1  0

+  5 34  1  0

+  8 35  1  0

+  8 36  1  0

+  9 37  1  0

+ 10 38  1  0

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+ 21 51  1  0

+ 21 52  1  0

+ 22 53  1  0

+ 23 54  1  0

+ 26 55  1  0

+ 28 56  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+139953-76-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 37                          1 V2000

+   -2.5930   -0.5830   -0.0006 C   0  0  0

+   -4.0634   -0.5846   -0.0011 C   0  0  0

+   -2.2013    0.7550    0.0008 C   0  0  0

+   -1.6691   -1.5565    0.0036 N   0  0  0

+   -4.4624    0.7629    0.0001 C   0  0  0

+   -5.0246   -1.5958   -0.0023 C   0  0  0

+   -3.3292    1.5478    0.0012 N   0  0  0

+   -0.8183    1.0544    0.0015 C   0  0  0

+   -0.4109   -1.2910    0.0029 N   0  0  0

+   -5.8212    1.0697   -0.0004 C   0  0  0

+   -6.3524   -1.2728   -0.0024 C   0  0  0

+    0.0594    0.0269    0.0007 N   0  0  0

+   -0.4283    2.2104    0.0023 O   0  0  0

+   -6.7532    0.0559   -0.0020 C   0  0  0

+    1.4373    0.2805    0.0009 N   0  0  0

+    2.2804   -0.7090    0.0002 C   0  0  0

+    3.7287   -0.4424    0.0003 C   0  0  0

+    4.6376   -1.5052   -0.0004 C   0  0  0

+    4.1994    0.8741   -0.0046 C   0  0  0

+    5.9912   -1.2509   -0.0002 C   0  0  0

+    5.5552    1.1185   -0.0044 C   0  0  0

+    6.4542    0.0594    0.0007 C   0  0  0

+    7.7898    0.3053    0.0008 O   0  0  0

+   -4.7307   -2.5949    0.0000 H   0  0  0

+   -3.3256    2.5892    0.0000 H   0  0  0

+   -6.1316    2.0638    0.0000 H   0  0  0

+   -7.0685   -2.0289    0.0000 H   0  0  0

+   -7.7683    0.2885    0.0000 H   0  0  0

+    1.9316   -1.6902    0.0000 H   0  0  0

+    4.2915   -2.4874    0.0000 H   0  0  0

+    3.5262    1.6687    0.0000 H   0  0  0

+    6.6688   -2.0417    0.0000 H   0  0  0

+    5.9067    2.0988    0.0000 H   0  0  0

+    8.8140    0.4939    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  8 12  1  0

+  8 13  2  0

+ 10 14  2  0

+ 12 15  1  0

+ 15 16  2  0

+ 16 17  1  0

+ 17 18  1  0

+ 17 19  2  0

+ 18 20  2  0

+ 19 21  1  0

+ 20 22  1  0

+ 22 23  1  0

+  5  7  1  0

+  9 12  1  0

+ 11 14  1  0

+ 21 22  2  0

+  6 24  1  0

+  7 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 14 28  1  0

+ 16 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+ 20 32  1  0

+ 21 33  1  0

+ 23 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75411-83-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.7303   -0.5191    0.1443 N   0  0  0

+   -0.6213   -0.7128    0.6752 C   0  0  0

+    1.3939    0.5462    0.4423 N   0  0  0

+    1.3307   -1.5382   -0.7202 C   0  0  0

+   -1.6412   -0.1147   -0.2959 C   0  0  0

+    2.5176    0.7072    0.0009 O   0  0  0

+   -3.0527   -0.3170    0.2586 C   0  0  0

+   -1.3868    1.2827   -0.4528 O   0  0  0

+   -1.3158   -1.3482    0.0000 H   0  0  0

+   -0.2189   -1.5638    0.0000 H   0  0  0

+    0.5197   -2.0160    0.0000 H   0  0  0

+    1.8085   -2.3492    0.0000 H   0  0  0

+    2.1417   -1.0604    0.0000 H   0  0  0

+   -1.8227   -1.0384    0.0000 H   0  0  0

+   -3.1862    0.6148    0.0000 H   0  0  0

+   -3.9845   -0.4505    0.0000 H   0  0  0

+   -2.9192   -1.2488    0.0000 H   0  0  0

+   -1.2182    2.2088    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  5  7  1  0

+  5  8  1  0

+  2  9  1  0

+  2 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  5 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+526-73-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 21                          1 V2000

+   -0.0003   -0.7403   -0.0014 C   0  0  0

+   -1.1971   -0.0490   -0.0006 C   0  0  0

+    1.1972   -0.0492   -0.0010 C   0  0  0

+   -0.0006   -2.2473    0.0036 C   0  0  0

+   -1.1968    1.3336    0.0006 C   0  0  0

+   -2.5023   -0.8022   -0.0017 C   0  0  0

+    1.1975    1.3329    0.0003 C   0  0  0

+    2.5022   -0.8030   -0.0013 C   0  0  0

+    0.0003    2.0244    0.0015 C   0  0  0

+   -1.0376   -2.2471    0.0000 H   0  0  0

+   -0.0008   -3.2843    0.0000 H   0  0  0

+    1.0364   -2.2475    0.0000 H   0  0  0

+   -2.0947    1.8523    0.0000 H   0  0  0

+   -3.0206    0.0959    0.0000 H   0  0  0

+   -3.4004   -1.3205    0.0000 H   0  0  0

+   -1.9840   -1.7003    0.0000 H   0  0  0

+    2.0956    1.8512    0.0000 H   0  0  0

+    1.9835   -1.7009    0.0000 H   0  0  0

+    3.4001   -1.3217    0.0000 H   0  0  0

+    3.0209    0.0949    0.0000 H   0  0  0

+    0.0005    3.0614    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  5  9  2  0

+  7  9  1  0

+  4 10  1  0

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+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-97-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+   -0.0017    0.0042    1.4763 N   0  0  0

+    0.1814   -1.3534    0.9715 C   0  0  0

+    1.0820    0.8389    0.9664 C   0  0  0

+   -1.2669    0.5227    0.9645 C   0  0  0

+    0.1863   -1.3810   -0.4889 N   0  0  0

+    1.1025    0.8493   -0.4941 N   0  0  0

+   -1.2870    0.5276   -0.4961 N   0  0  0

+    1.2683   -0.5232   -0.9634 C   0  0  0

+   -1.0832   -0.8398   -0.9653 C   0  0  0

+   -0.1816    1.3549   -0.9704 C   0  0  0

+   -0.7779   -0.9751    0.0000 H   0  0  0

+   -0.6169   -2.0062    0.0000 H   0  0  0

+    1.0736    1.8701    0.0000 H   0  0  0

+    0.1549    1.2904    0.0000 H   0  0  0

+   -0.4836    1.1935    0.0000 H   0  0  0

+   -1.5066    1.5257    0.0000 H   0  0  0

+    1.7509   -1.4346    0.0000 H   0  0  0

+    2.2524   -0.2149    0.0000 H   0  0  0

+   -2.1138   -0.8030    0.0000 H   0  0  0

+   -1.3076   -1.8463    0.0000 H   0  0  0

+    0.3657    2.2289    0.0000 H   0  0  0

+   -0.9404    2.0532    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  6  8  1  0

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+  2 11  1  0

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+  3 13  1  0

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+  4 15  1  0

+  4 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3074-00-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 34                          1 V2000

+    0.0000   -0.7990   -0.0022 C   0  0  0

+   -1.2295   -0.1037   -0.0017 C   0  0  0

+    1.2295   -0.1036   -0.0016 C   0  0  0

+    0.0000   -2.2095    0.0026 C   0  0  0

+   -1.2652    1.3075   -0.0001 C   0  0  0

+   -2.4404   -0.8321   -0.0023 C   0  0  0

+    1.2651    1.3076    0.0000 C   0  0  0

+    2.4404   -0.8321   -0.0021 C   0  0  0

+   -1.2262   -2.9080    0.0079 C   0  0  0

+    1.2262   -2.9080    0.0025 C   0  0  0

+    0.0000    2.0632    0.0005 C   0  0  0

+   -2.4911    1.9653    0.0013 C   0  0  0

+   -2.4061   -2.2443   -0.0040 C   0  0  0

+   -3.6588   -0.1372   -0.0017 C   0  0  0

+    2.4911    1.9653    0.0015 C   0  0  0

+    2.4061   -2.2443   -0.0028 C   0  0  0

+    3.6588   -0.1372   -0.0013 C   0  0  0

+    0.0000    3.2809    0.0009 O   0  0  0

+   -3.6719    1.2397    0.0011 C   0  0  0

+    3.6719    1.2397    0.0015 C   0  0  0

+   -1.2233   -3.9661    0.0000 H   0  0  0

+    1.2233   -3.9661    0.0000 H   0  0  0

+   -2.5221    3.0230    0.0000 H   0  0  0

+   -3.3129   -2.7895    0.0000 H   0  0  0

+   -4.5712   -0.6730    0.0000 H   0  0  0

+    2.5221    3.0230    0.0000 H   0  0  0

+    3.3129   -2.7895    0.0000 H   0  0  0

+    4.5712   -0.6730    0.0000 H   0  0  0

+   -4.5979    1.7518    0.0000 H   0  0  0

+    4.5979    1.7518    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  2  0

+  7 15  1  0

+  8 16  1  0

+  8 17  2  0

+ 11 18  2  0

+ 12 19  2  0

+ 15 20  2  0

+  7 11  1  0

+  9 13  2  0

+ 10 16  2  0

+ 14 19  1  0

+ 17 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 19 29  1  0

+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+109-08-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 13                          1 V2000

+   -0.9484   -0.0454    0.0020 C   0  0  0

+   -0.1714   -1.1906    0.0013 C   0  0  0

+   -0.3723    1.1436    0.0011 N   0  0  0

+   -2.4514   -0.1545   -0.0024 C   0  0  0

+    1.1463   -1.0949   -0.0004 N   0  0  0

+    0.9458    1.2393   -0.0005 C   0  0  0

+    1.7224    0.0945   -0.0013 C   0  0  0

+   -0.6035   -2.0826    0.0000 H   0  0  0

+   -2.5232    0.8341    0.0000 H   0  0  0

+   -3.4400   -0.2263    0.0000 H   0  0  0

+   -2.3796   -1.1431    0.0000 H   0  0  0

+    1.3779    2.1313    0.0000 H   0  0  0

+    2.7110    0.1663    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  5  7  1  0

+  6  7  2  0

+  2  8  1  0

+  4  9  1  0

+  4 10  1  0

+  4 11  1  0

+  6 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13552-21-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+   -0.0541    0.0525   -0.2578 C   0  0  0

+   -1.2989    0.7774    0.2581 C   0  0  0

+    1.1995    0.7580    0.2633 C   0  0  0

+   -0.0656   -1.3002    0.2026 O   0  0  0

+   -2.5525    0.0719   -0.2630 C   0  0  0

+    2.3946    0.0620   -0.2320 N   0  0  0

+   -0.0462    1.1313    0.0000 H   0  0  0

+   -0.6003    1.5996    0.0000 H   0  0  0

+   -1.9853    1.6098    0.0000 H   0  0  0

+    1.8981    1.5802    0.0000 H   0  0  0

+    0.5131    1.5904    0.0000 H   0  0  0

+   -0.0748   -2.3790    0.0000 H   0  0  0

+   -3.0816    1.0121    0.0000 H   0  0  0

+   -3.4927   -0.4572    0.0000 H   0  0  0

+   -2.0234   -0.8683    0.0000 H   0  0  0

+    2.3905   -1.0169    0.0000 H   0  0  0

+    3.3309    0.5979    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  2  1  0

+  6  3  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  5 15  1  0

+  6 16  1  0

+  6 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+125-46-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 43                          1 V2000

+    0.7254   -0.0597   -0.9435 C   0  0  0

+   -0.6358   -0.5058   -0.5335 C   0  0  0

+    0.7277    1.4120   -0.5459 C   0  0  0

+    1.8478   -0.6984   -0.1626 C   0  0  0

+    0.9266   -0.2254   -2.4511 C   0  0  0

+   -1.3431    0.6653   -0.2471 C   0  0  0

+   -1.2067   -1.7641   -0.4192 C   0  0  0

+   -0.5572    1.7490   -0.3746 O   0  0  0

+    1.8486    2.1051   -0.2843 C   0  0  0

+    3.2123   -0.0506   -0.3295 C   0  0  0

+    1.6733   -1.6595    0.5475 O   0  0  0

+   -2.6993    0.5935    0.1491 C   0  0  0

+   -2.5418   -1.8325   -0.0147 C   0  0  0

+   -0.4953   -2.8870   -0.6906 O   0  0  0

+    3.0851    1.4432   -0.1908 C   0  0  0

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+   -3.2697   -0.6931    0.2596 C   0  0  0

+   -3.4760    1.7990    0.4322 C   0  0  0

+   -3.2015   -3.1802    0.1256 C   0  0  0

+    4.0871    2.1002    0.0091 O   0  0  0

+    5.6271   -0.6703    0.4438 C   0  0  0

+    3.7179   -0.9191    1.8011 O   0  0  0

+   -4.5645   -0.8120    0.6448 O   0  0  0

+   -4.0935    2.5804   -0.6988 C   0  0  0

+   -3.6236    2.1707    1.5782 O   0  0  0

+    0.2883   -1.0004    0.0000 H   0  0  0

+    1.7016   -0.8637    0.0000 H   0  0  0

+    1.5649    0.5496    0.0000 H   0  0  0

+    1.8173    3.1086    0.0000 H   0  0  0

+    3.1788   -1.0540    0.0000 H   0  0  0

+    0.0420   -3.7351    0.0000 H   0  0  0

+   -4.1033   -2.7388    0.0000 H   0  0  0

+   -3.6429   -4.0820    0.0000 H   0  0  0

+   -2.2997   -3.6216    0.0000 H   0  0  0

+    5.5625   -1.6722    0.0000 H   0  0  0

+    6.6290   -0.7349    0.0000 H   0  0  0

+    5.6917    0.3316    0.0000 H   0  0  0

+   -5.5643   -0.9038    0.0000 H   0  0  0

+   -3.3058    3.2029    0.0000 H   0  0  0

+   -4.7160    3.3681    0.0000 H   0  0  0

+   -4.8812    1.9579    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

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+  4 11  2  0

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+  6  8  1  0

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+ 21 37  1  0

+ 23 38  1  0

+ 24 39  1  0

+ 24 40  1  0

+ 24 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+141-84-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+    1.5938   -0.5110   -0.0018 C   0  0  0

+    0.3481   -0.9549   -0.0015 N   0  0  0

+    1.7468    1.0033   -0.0009 C   0  0  0

+    2.5481   -1.2588    0.0019 O   0  0  0

+   -0.7261   -0.1439   -0.0003 C   0  0  0

+   -0.0224    1.4984    0.0005 S   0  0  0

+   -2.3808   -0.5834    0.0003 S   0  0  0

+    0.1751   -2.0832    0.0000 H   0  0  0

+    2.8741    0.8236    0.0000 H   0  0  0

+    1.9909    2.1184    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  5  7  2  0

+  5  6  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+396-31-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -3.2442    0.5632   -0.0012 F   0  0  0

+   -1.9529    0.1660   -0.0013 C   0  0  0

+   -0.9501    1.0959    0.0005 C   0  0  0

+   -1.6398   -1.1941    0.0024 C   0  0  0

+    0.3805    0.6373    0.0002 C   0  0  0

+   -0.3987   -1.6154    0.0023 N   0  0  0

+    0.6269   -0.7580   -0.0020 C   0  0  0

+    1.4620    1.5332    0.0016 C   0  0  0

+    1.9559   -1.2170   -0.0023 C   0  0  0

+    2.7351    1.0510    0.0007 C   0  0  0

+    2.9799   -0.3210   -0.0006 C   0  0  0

+   -1.1638    2.1091    0.0000 H   0  0  0

+   -2.4080   -1.8884    0.0000 H   0  0  0

+    1.2920    2.5546    0.0000 H   0  0  0

+    2.1547   -2.2332    0.0000 H   0  0  0

+    3.5320    1.7122    0.0000 H   0  0  0

+    3.9569   -0.6641    0.0000 H   0  0  0

+  2  1  1  0

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+  4 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+520-36-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -1.9843    0.5708   -0.0024 C   0  0  0

+   -1.3917   -0.7035   -0.0026 C   0  0  0

+   -1.1070    1.7537   -0.0022 C   0  0  0

+   -3.3789    0.6999    0.0036 C   0  0  0

+   -0.0466   -0.8173   -0.0024 O   0  0  0

+   -2.1992   -1.8304   -0.0027 C   0  0  0

+    0.2899    1.5284   -0.0023 C   0  0  0

+   -1.5670    2.8842   -0.0024 O   0  0  0

+   -4.1677   -0.4356    0.0092 C   0  0  0

+   -3.9517    1.9302    0.0042 O   0  0  0

+    0.7635    0.2533   -0.0018 C   0  0  0

+   -3.5787   -1.6954   -0.0025 C   0  0  0

+    2.2228    0.0386   -0.0014 C   0  0  0

+   -4.3625   -2.8038   -0.0025 O   0  0  0

+    3.0922    1.1328   -0.0007 C   0  0  0

+    2.7403   -1.2601    0.0041 C   0  0  0

+    4.4543    0.9277    0.0001 C   0  0  0

+    4.1033   -1.4560    0.0049 C   0  0  0

+    4.9643   -0.3648    0.0002 C   0  0  0

+    6.3075   -0.5624    0.0006 O   0  0  0

+   -1.7698   -2.7773    0.0000 H   0  0  0

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+   -5.2036   -0.3474    0.0000 H   0  0  0

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+    4.4889   -2.4215    0.0000 H   0  0  0

+    7.3361   -0.7137    0.0000 H   0  0  0

+  1  2  2  0

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+ 18 29  1  0

+ 20 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+25212-88-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 89 88                          1 V2000

+    1.1472    1.1072   -0.6441 C   0  0  0

+   -0.2358    1.1491   -1.2971 C   0  0  0

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+   -2.6680    0.8008   -0.8439 C   0  0  0

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+ 41 87  1  0

+ 41 88  1  0

+ 41 89  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+113698-23-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 40                          1 V2000

+   -0.9905    0.4976    0.0034 C   0  0  0

+   -1.7075   -0.7194    0.0023 C   0  0  0

+    0.4080    0.4292    0.0019 C   0  0  0

+   -1.8896    1.5322    0.0003 N   0  0  0

+   -3.1336   -0.3576    0.0041 C   0  0  0

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+    2.6900    1.5598    0.0004 C   0  0  0

+    0.6926    2.7475    0.0040 O   0  0  0

+   -4.4240    1.6800   -0.0067 C   0  0  0

+   -5.5297   -0.4524    0.0060 C   0  0  0

+    3.3035    0.3540   -0.0009 C   0  0  0

+    3.0693   -1.9755   -0.0034 O   0  0  0

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+    5.4720   -1.4915    0.0000 H   0  0  0

+    6.9100   -0.7728    0.0000 H   0  0  0

+  1  2  2  0

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+ 20 32  1  0

+ 22 33  1  0

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+ 23 35  1  0

+ 23 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+79-46-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.7889   -0.0008   -0.5001 C   0  0  0

+   -0.5938    0.0000   -0.0158 N   0  3  0

+    1.5086    1.2493    0.0100 C   0  0  0

+    1.5087   -1.2491    0.0141 C   0  0  0

+   -1.5172   -0.0014   -0.8100 O   0  0  0

+   -0.8198    0.0019    1.1811 O   0  5  0

+    1.8259   -0.0004    0.0000 H   0  0  0

+    2.4073    0.7319    0.0000 H   0  0  0

+    2.0260    2.1480    0.0000 H   0  0  0

+    0.6099    1.7667    0.0000 H   0  0  0

+    0.6103   -1.7671    0.0000 H   0  0  0

+    2.0267   -2.1475    0.0000 H   0  0  0

+    2.4071   -0.7311    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  1  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+149-91-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.0322   -0.0279    0.0037 C   0  0  0

+   -0.3127   -1.2259    0.0029 C   0  0  0

+   -0.3516    1.1930    0.0026 C   0  0  0

+   -2.5068   -0.0518   -0.0004 C   0  0  0

+    1.0693   -1.2006    0.0010 C   0  0  0

+    1.0301    1.2124    0.0006 C   0  0  0

+   -3.1993    1.1041    0.0004 O   0  0  0

+   -3.0972   -1.1137   -0.0045 O   0  0  0

+    1.7446    0.0169   -0.0006 C   0  0  0

+    1.7701   -2.3662    0.0002 O   0  0  0

+    1.6929    2.4000   -0.0009 O   0  0  0

+    3.1032    0.0389   -0.0025 O   0  0  0

+   -0.8149   -2.1326    0.0000 H   0  0  0

+   -0.8829    2.0830    0.0000 H   0  0  0

+   -3.7320    1.9933    0.0000 H   0  0  0

+    2.3042   -3.2545    0.0000 H   0  0  0

+    2.1980    3.3051    0.0000 H   0  0  0

+    4.1396    0.0557    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  6 11  1  0

+  9 12  1  0

+  6  9  1  0

+  2 13  1  0

+  3 14  1  0

+  7 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 12 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+335-76-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 31                          1 V2000

+    0.3484   -0.4013    0.0546 C   0  0  0

+   -0.9224    0.4419   -0.0669 C   0  0  0

+    1.5753    0.5037   -0.0751 C   0  0  0

+    0.3683   -1.0381    1.3001 F   0  0  0

+    0.3689   -1.3630   -0.9612 F   0  0  0

+   -2.1493   -0.4631    0.0628 C   0  0  0

+   -0.9429    1.4036    0.9489 F   0  0  0

+   -0.9423    1.0787   -1.3124 F   0  0  0

+    2.8461   -0.3395    0.0464 C   0  0  0

+    1.5554    1.1405   -1.3206 F   0  0  0

+    1.5548    1.4654    0.9407 F   0  0  0

+   -3.4201    0.3801   -0.0587 C   0  0  0

+   -2.1288   -1.4248   -0.9530 F   0  0  0

+   -2.1294   -1.0999    1.3083 F   0  0  0

+    4.0730    0.5655   -0.0834 C   0  0  0

+    2.8660   -0.9763    1.2919 F   0  0  0

+    2.8666   -1.3012   -0.9695 F   0  0  0

+   -4.6470   -0.5248    0.0710 C   0  0  0

+   -3.4406    1.3419    0.9571 F   0  0  0

+   -3.4400    1.0169   -1.3042 F   0  0  0

+    5.3438   -0.2778    0.0381 C   0  0  0

+    4.0531    1.2022   -1.3289 F   0  0  0

+    4.0525    1.5272    0.9325 F   0  0  0

+   -5.8987    0.3057   -0.0486 C   0  0  0

+   -4.6265   -1.4865   -0.9448 F   0  0  0

+   -4.6271   -1.1616    1.3165 F   0  0  0

+    6.4656    0.5497   -0.0805 F   0  0  0

+    5.3637   -0.9145    1.2837 F   0  0  0

+    5.3643   -1.2395   -0.9777 F   0  0  0

+   -6.1328    1.2967    0.8260 O   0  0  0

+   -6.6916    0.0796   -0.9318 O   0  0  0

+   -6.2987    1.9988    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

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+  6 13  1  0

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+ 21 27  1  0

+ 21 28  1  0

+ 21 29  1  0

+ 24 30  1  0

+ 24 31  2  0

+ 30 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+112022-05-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 44                          1 V2000

+   -1.1393   -0.6390   -0.0258 C   0  0  0

+   -2.1553   -1.6908    0.0807 C   0  0  0

+    0.2711   -1.0387   -0.0799 C   0  0  0

+   -1.5121    0.6966   -0.0791 C   0  0  0

+   -3.5069   -1.3541    0.1345 C   0  0  0

+   -1.7369   -3.0375    0.1265 C   0  0  0

+    0.5786   -2.3886   -0.0282 C   0  0  0

+    1.3370   -0.0269   -0.1875 C   0  0  0

+   -2.8654    1.0358   -0.0306 C   0  0  0

+   -3.8836   -0.0125    0.0864 C   0  0  0

+   -0.4173   -3.3524    0.0728 C   0  0  0

+    2.6298   -0.3986   -0.1041 N   0  0  0

+    1.0501    1.1435   -0.3517 O   0  0  0

+   -3.2813    2.3826   -0.0829 C   0  0  0

+   -5.2426    0.3651    0.1390 C   0  0  0

+    3.6895    0.6073   -0.2110 C   0  0  0

+   -4.6060    2.6771   -0.0339 C   0  0  0

+   -5.5745    1.6806    0.0902 C   0  0  0

+    5.0537   -0.0737   -0.0843 C   0  0  0

+    6.1164    0.9349   -0.1915 N   0  0  0

+    5.9969    1.8010    0.9889 C   0  0  0

+    7.3925    0.2189   -0.0624 C   0  0  0

+   -0.7826    1.4458    0.0000 H   0  0  0

+   -4.2353   -2.1044    0.0000 H   0  0  0

+   -2.4512   -3.8013    0.0000 H   0  0  0

+    1.5810   -2.6865    0.0000 H   0  0  0

+   -0.1410   -4.3610    0.0000 H   0  0  0

+    2.8781   -1.4144    0.0000 H   0  0  0

+   -2.5723    3.1513    0.0000 H   0  0  0

+   -5.9908   -0.3655    0.0000 H   0  0  0

+    4.2618    1.4825    0.0000 H   0  0  0

+    2.8865    1.2772    0.0000 H   0  0  0

+   -4.9055    3.6790    0.0000 H   0  0  0

+   -6.5846    1.9515    0.0000 H   0  0  0

+    4.4813   -0.9489    0.0000 H   0  0  0

+    5.8567   -0.7437    0.0000 H   0  0  0

+    7.0328    1.9439    0.0000 H   0  0  0

+    5.8540    2.8369    0.0000 H   0  0  0

+    4.9610    1.6581    0.0000 H   0  0  0

+    6.8808   -0.6931    0.0000 H   0  0  0

+    8.3045   -0.2928    0.0000 H   0  0  0

+    7.9042    1.1309    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  2  5  2  0

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+  7 11  1  0

+  9 10  2  0

+ 17 18  1  0

+  4 23  1  0

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+ 21 37  1  0

+ 21 38  1  0

+ 21 39  1  0

+ 22 40  1  0

+ 22 41  1  0

+ 22 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2177-18-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.4870   -0.0544   -0.0011 C   0  0  0

+   -0.7335    0.5181    0.0006 O   0  0  0

+    1.6925    0.7856    0.0009 C   0  0  0

+    0.5902   -1.2655    0.0008 O   0  0  0

+   -1.8467   -0.2576   -0.0012 C   0  0  0

+    2.8975    0.2204   -0.0008 C   0  0  0

+   -3.0392    0.3017    0.0004 C   0  0  0

+    1.6072    1.7866    0.0000 H   0  0  0

+   -1.7614   -1.2586    0.0000 H   0  0  0

+    2.9828   -0.7806    0.0000 H   0  0  0

+    3.7218    0.7948    0.0000 H   0  0  0

+   -3.1245    1.3027    0.0000 H   0  0  0

+   -3.8634   -0.2727    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  5  7  2  0

+  3  8  1  0

+  5  9  1  0

+  6 10  1  0

+  6 11  1  0

+  7 12  1  0

+  7 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+31647-36-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 39                          1 V2000

+   -0.2917   -0.0121   -0.0021 C   0  0  0

+   -1.6653    0.2893   -0.0017 C   0  0  0

+    0.6529    1.0297    0.0004 C   0  0  0

+    0.1447   -1.4091    0.0011 C   0  0  0

+   -2.6199   -0.7520   -0.0032 C   0  0  0

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+   -2.1817   -2.1454   -0.0047 C   0  0  0

+   -3.9769   -0.4224   -0.0027 C   0  0  0

+   -1.1079    2.6661    0.0022 C   0  0  0

+   -3.4502    1.9291    0.0012 C   0  0  0

+    2.4590   -0.6826   -0.0030 C   0  0  0

+    3.0561    1.6779    0.0017 C   0  0  0

+   -0.4476   -3.9111    0.0073 C   0  0  0

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+   -1.4145    3.6752    0.0000 H   0  0  0

+   -3.7778    2.9317    0.0000 H   0  0  0

+    2.7777    2.6952    0.0000 H   0  0  0

+   -1.4602   -4.2062    0.0000 H   0  0  0

+   -0.1525   -4.9237    0.0000 H   0  0  0

+    0.5650   -3.6160    0.0000 H   0  0  0

+   -5.4010    1.1344    0.0000 H   0  0  0

+    4.1385   -2.0117    0.0000 H   0  0  0

+    5.1116    2.0847    0.0000 H   0  0  0

+    5.7849   -0.2536    0.0000 H   0  0  0

+  1  2  1  0

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+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+41069-00-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -2.2059   -0.8046    0.7012 C   0  0  1

+   -1.5211   -1.2756   -0.5834 C   0  0  2

+   -3.1783    0.2998    0.3761 C   0  0  0

+   -2.5960   -1.9985    0.0198 O   0  0  0

+   -0.2132   -1.9411   -0.2405 C   0  0  0

+   -4.4897   -0.0041    0.0628 C   0  0  0

+   -2.7600    1.6175    0.3969 C   0  0  0

+    1.0213   -1.1434   -0.1670 C   0  0  0

+   -0.1781   -3.1339   -0.0251 O   0  0  0

+   -5.3818    1.0092   -0.2354 C   0  0  0

+   -3.6519    2.6304    0.0988 C   0  0  0

+    2.2372   -1.7575    0.1510 C   0  0  0

+    0.9859    0.2313   -0.4203 C   0  0  0

+   -4.9622    2.3260   -0.2203 C   0  0  0

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+    3.3452    0.3579   -0.0295 C   0  0  0

+    4.5869    1.1600    0.0440 N   0  3  0

+    4.5517    2.3580   -0.1727 O   0  0  0

+    5.6439    0.6221    0.3212 O   0  5  0

+   -1.5309   -0.0438    0.0000 H   0  0  0

+   -1.0012   -0.4015    0.0000 H   0  0  0

+   -4.8005   -0.9725    0.0000 H   0  0  0

+   -1.7647    1.8268    0.0000 H   0  0  0

+   -6.3772    0.8005    0.0000 H   0  0  0

+   -3.3414    3.5989    0.0000 H   0  0  0

+    2.2940   -2.7730    0.0000 H   0  0  0

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+   -5.6520    3.0734    0.0000 H   0  0  0

+    4.2918   -1.4727    0.0000 H   0  0  0

+    2.0992    1.9877    0.0000 H   0  0  0

+  1  2  1  0

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+ 11 26  1  0

+ 12 27  1  0

+ 13 28  1  0

+ 14 29  1  0

+ 15 30  1  0

+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13674-84-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 34                          1 V2000

+    0.1033   -0.3752    0.4053 P   0  0  0

+   -0.9802   -0.8498    1.4976 O   0  0  0

+    0.5606    1.1352    0.7242 O   0  0  0

+    1.3852   -1.3476    0.4633 O   0  0  0

+   -0.4994   -0.4335   -0.9451 O   0  0  0

+   -2.1829   -0.1269    1.2275 C   0  0  0

+    0.5710    1.8353   -0.5215 C   0  0  0

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+   -2.6621   -1.8674   -0.8150 Cl  0  0  0

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+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 13 32  1  0

+ 14 33  1  0

+ 14 34  1  0

+ 14 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+465-29-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    1.3429   -2.1205   -0.0247 C   0  0  0

+    0.6233   -0.8016    0.2644 C   0  0  0

+    1.0398    0.4282   -0.6177 C   0  0  0

+   -0.8966   -0.7989    0.0473 C   0  0  0

+    0.8188   -0.2122    1.6948 C   0  0  0

+    2.4951    0.8386   -0.3837 C   0  0  0

+    0.7463    0.1987   -2.1016 C   0  0  0

+    0.0291    1.4343    0.0380 C   0  0  0

+   -1.6299   -1.7577    0.0026 O   0  0  0

+   -1.2799    0.6440   -0.0977 C   0  0  0

+    0.4323    1.2782    1.5539 C   0  0  0

+   -2.3869    1.0906   -0.2826 O   0  0  0

+    0.4040   -2.6328    0.0000 H   0  0  0

+    1.8552   -3.0594    0.0000 H   0  0  0

+    2.2818   -1.6082    0.0000 H   0  0  0

+    1.6686   -0.8616    0.0000 H   0  0  0

+    1.7099    0.3793    0.0000 H   0  0  0

+    2.7854   -0.1908    0.0000 H   0  0  0

+    3.5245    1.1289    0.0000 H   0  0  0

+    2.2048    1.8680    0.0000 H   0  0  0

+    0.0875    1.0413    0.0000 H   0  0  0

+   -0.0963   -0.4601    0.0000 H   0  0  0

+    1.4051   -0.6439    0.0000 H   0  0  0

+   -0.0637    2.4998    0.0000 H   0  0  0

+    1.5007    1.3274    0.0000 H   0  0  0

+    0.6045    2.3338    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  1  0

+  4  2  1  0

+  5  2  1  0

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+  7  3  1  0

+  8  3  1  0

+  9  4  2  0

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+ 11  5  1  0

+ 12 10  2  0

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+  1 13  1  0

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+  6 18  1  0

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+  6 20  1  0

+  7 21  1  0

+  7 22  1  0

+  7 23  1  0

+  8 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+24554-26-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+    0.8693   -0.3980   -0.0013 C   0  0  0

+   -0.4723   -0.0129   -0.0016 C   0  0  0

+    1.9365    0.4305   -0.0014 O   0  0  0

+    1.3586   -1.7317    0.0052 C   0  0  0

+   -1.4522   -0.8959   -0.0016 N   0  0  0

+   -0.8805    1.4158    0.0043 C   0  0  0

+    3.0617   -0.2930   -0.0011 C   0  0  0

+    2.7349   -1.6433    0.0029 C   0  0  0

+   -2.7151   -0.5126   -0.0014 C   0  0  0

+   -2.6111    1.2684    0.0017 S   0  0  0

+    4.4364    0.2575   -0.0010 N   0  3  0

+   -3.8380   -1.2955   -0.0013 N   0  0  0

+    5.3939   -0.4953   -0.0007 O   0  0  0

+    4.6377    1.6591   -0.0013 O   0  5  0

+   -5.0583   -0.7234   -0.0011 C   0  0  0

+   -5.1616    0.4845   -0.0010 O   0  0  0

+    0.7939   -2.5983    0.0000 H   0  0  0

+   -0.2933    2.2673    0.0000 H   0  0  0

+    3.4003   -2.4353    0.0000 H   0  0  0

+   -3.7499   -2.3261    0.0000 H   0  0  0

+   -5.9068   -1.3150    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

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+  3  7  1  0

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+  7  8  2  0

+  9 10  1  0

+  4 17  1  0

+  6 18  1  0

+  8 19  1  0

+ 12 20  1  0

+ 15 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+484-17-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+    0.9316   -0.5307   -0.0014 C   0  0  0

+   -0.5178   -0.7520   -0.0007 C   0  0  0

+    1.4276    0.7920   -0.0009 C   0  0  0

+    1.8256   -1.6044    0.0034 C   0  0  0

+   -1.3773    0.3687    0.0003 C   0  0  0

+   -1.0610   -2.0384   -0.0016 C   0  0  0

+    0.5384    1.8902    0.0006 C   0  0  0

+    2.8159    1.0006   -0.0015 C   0  0  0

+    3.1704   -1.3678    0.0032 C   0  0  0

+   -0.8045    1.7134    0.0002 C   0  0  0

+   -2.7632    0.1710    0.0009 C   0  0  0

+   -2.4173   -2.1997   -0.0014 C   0  0  0

+    3.6627   -0.0680   -0.0025 C   0  0  0

+   -1.6259    2.7949    0.0008 O   0  0  0

+   -3.2649   -1.0983    0.0005 C   0  0  0

+    1.4653   -2.5878    0.0000 H   0  0  0

+   -0.4315   -2.8754    0.0000 H   0  0  0

+    0.9265    2.8629    0.0000 H   0  0  0

+    3.2002    1.9748    0.0000 H   0  0  0

+    3.8382   -2.1746    0.0000 H   0  0  0

+   -3.4119    0.9932    0.0000 H   0  0  0

+   -2.8235   -3.1650    0.0000 H   0  0  0

+    4.6976    0.0927    0.0000 H   0  0  0

+   -2.2593    3.6289    0.0000 H   0  0  0

+   -4.3020   -1.2442    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  9 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+540-49-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  6  5                          1 V2000

+    0.4617   -0.4663   -0.0049 C   0  0  0

+   -0.4617    0.4663    0.0049 C   0  0  0

+    2.2907    0.0141    0.0001 Br  0  0  0

+   -2.2907   -0.0141   -0.0001 Br  0  0  0

+    0.0878   -1.8344    0.0000 H   0  0  0

+   -0.0878    1.8344    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  1  5  1  0

+  2  6  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+115767-74-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 72 74                          1 V2000

+    0.5491    0.3765    0.2269 C   0  0  0

+    0.4187    1.6825    0.5680 C   0  0  0

+    1.8954   -0.2142    0.0625 C   0  0  0

+   -0.6550   -0.4590    0.0251 C   0  0  0

+   -0.8773    2.3584    0.4078 C   0  0  0

+    1.6021    2.4411    1.1113 C   0  0  0

+    2.4758   -0.9346    1.1076 C   0  0  0

+    2.5863   -0.0575   -1.1405 C   0  0  0

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+    3.8402   -0.6097   -1.2900 C   0  0  0

+   -2.1851   -1.5775   -1.4498 C   0  0  0

+   -2.5044   -1.6926    0.9337 C   0  0  0

+   -2.8914    3.2532    1.3664 C   0  0  0

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+   -3.3190    3.6317    0.1059 C   0  0  0

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+   -4.0159   -2.7911   -0.5381 O   0  0  0

+   -4.6472    4.3244   -0.0584 C   0  0  0

+    6.7153   -0.6966   -0.0794 P   0  0  0

+   -4.5354   -3.0871    0.7598 C   0  0  0

+   -4.4292    5.7038   -0.6835 C   0  0  0

+   -5.5490    3.4887   -0.9689 C   0  0  0

+    6.7612   -0.4297    1.5077 O   0  0  0

+    8.1745   -1.1454   -0.5906 O   0  0  0

+    6.3082    0.5438   -0.7766 O   0  0  0

+   -5.7889   -3.9535    0.6219 C   0  0  0

+   -6.8586   -3.1700   -0.0105 N   0  0  0

+   -7.2703   -3.9096   -1.2110 C   0  0  0

+   -8.0012   -3.1936    0.9125 C   0  0  0

+    1.7689    1.4736    0.0000 H   0  0  0

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+   -8.1281   -3.4321    0.0000 H   0  0  0

+   -7.7478   -4.7674    0.0000 H   0  0  0

+   -6.4125   -4.3871    0.0000 H   0  0  0

+   -8.0215   -2.2121    0.0000 H   0  0  0

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+ 35 69  1  0

+ 36 70  1  0

+ 36 71  1  0

+ 36 72  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+57609-64-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 42                          1 V2000

+    4.8621    0.1942   -0.0009 C   0  0  0

+    3.6588    1.0451   -0.0008 C   0  0  0

+    6.1331    0.7778   -0.0012 C   0  0  0

+    4.7356   -1.1986    0.0052 C   0  0  0

+    2.4348    0.4813   -0.0004 O   0  0  0

+    3.7703    2.2552   -0.0010 O   0  0  0

+    7.2531   -0.0223   -0.0014 C   0  0  0

+    5.8510   -1.9867    0.0051 C   0  0  0

+    1.2492    1.3196   -0.0003 C   0  0  0

+    7.1175   -1.4081   -0.0012 C   0  0  0

+    0.0000    0.4362    0.0001 C   0  0  0

+    8.2489   -2.2156   -0.0018 N   0  0  0

+   -1.2492    1.3196    0.0002 C   0  0  0

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+   -3.6588    1.0451    0.0008 C   0  0  0

+   -4.8621    0.1942    0.0012 C   0  0  0

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+   -7.2531   -0.0223    0.0012 C   0  0  0

+   -5.8510   -1.9867   -0.0045 C   0  0  0

+   -7.1175   -1.4081    0.0010 C   0  0  0

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+    0.6955   -0.3428    0.0000 H   0  0  0

+    8.1485   -3.2551    0.0000 H   0  0  0

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+   -0.5537    2.0986    0.0000 H   0  0  0

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+   -8.1485   -3.2551    0.0000 H   0  0  0

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+ 18 36  1  0

+ 19 37  1  0

+ 20 38  1  0

+ 21 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+119525-97-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 57                          1 V2000

+   -2.8253    0.1484    0.0560 C   0  0  1

+   -2.5386   -1.2418   -0.5878 C   0  0  1

+   -1.5740    0.9411    0.4037 C   0  0  1

+   -3.1808   -0.1262   -1.4018 C   0  0  0

+   -3.8255   -0.1243    1.1432 C   0  0  0

+   -1.0948   -1.6145   -0.8217 C   0  0  0

+   -3.4079   -2.2031    0.2233 C   0  0  2

+   -0.6016    0.7659   -0.7879 C   0  0  2

+   -1.7400    2.4643    0.4407 C   0  0  0

+   -4.1218   -1.4215    1.2121 O   0  0  0

+   -4.2997    0.7230    1.8623 O   0  0  0

+   -0.1617   -0.6443   -0.8981 C   0  0  0

+   -0.7106   -3.0185   -0.9641 C   0  0  0

+   -2.5741   -3.1583    0.8826 O   0  0  0

+    0.4483    1.8419   -0.5608 C   0  0  1

+   -1.3138    1.0876   -1.9843 O   0  0  0

+   -0.2947    2.9776    0.1897 C   0  0  0

+    0.4371   -3.3095   -1.2294 O   0  0  0

+    1.5061    1.3154    0.2831 O   0  0  0

+   -0.3285    4.2417   -0.6716 C   0  0  0

+    0.3981    3.2689    1.5224 C   0  0  0

+    2.7011    0.9975   -0.2536 C   0  0  0

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+    2.8931    1.1515   -1.4438 O   0  0  0

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+    6.0494   -0.3957    0.9464 C   0  0  0

+    6.4499   -1.7876    0.4534 C   0  0  0

+    7.5646   -2.3424    1.3426 C   0  0  0

+   -1.3919    0.0103    0.0000 H   0  0  0

+   -3.7261    0.6498    0.0000 H   0  0  0

+   -3.9806   -0.6360    0.0000 H   0  0  0

+   -4.1153   -2.8348    0.0000 H   0  0  0

+   -1.9872    3.3799    0.0000 H   0  0  0

+   -2.6720    2.2888    0.0000 H   0  0  0

+    0.7614   -0.8621    0.0000 H   0  0  0

+   -1.3749   -3.6954    0.0000 H   0  0  0

+   -1.9504   -3.8728    0.0000 H   0  0  0

+    1.0784    2.5508    0.0000 H   0  0  0

+   -2.1781    1.4780    0.0000 H   0  0  0

+    0.6196    4.2671    0.0000 H   0  0  0

+   -0.3539    5.1898    0.0000 H   0  0  0

+   -1.2766    4.2164    0.0000 H   0  0  0

+    0.7657    2.3946    0.0000 H   0  0  0

+    1.2724    3.6365    0.0000 H   0  0  0

+    0.0305    4.1432    0.0000 H   0  0  0

+    3.4368   -0.4227    0.0000 H   0  0  0

+    5.2864    1.0380    0.0000 H   0  0  0

+    6.9973   -0.3646    0.0000 H   0  0  0

+    6.2512    0.5310    0.0000 H   0  0  0

+    5.5020   -1.8187    0.0000 H   0  0  0

+    6.2480   -2.7143    0.0000 H   0  0  0

+    7.1420   -3.1915    0.0000 H   0  0  0

+    8.4137   -2.7650    0.0000 H   0  0  0

+    7.9872   -1.4933    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  5 10  1  0

+  5 11  2  0

+  6 12  2  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 13 18  2  0

+ 15 19  1  0

+ 17 20  1  0

+ 17 21  1  0

+ 19 22  1  0

+ 22 23  1  0

+ 22 24  2  0

+ 23 25  2  0

+ 25 26  1  0

+ 26 27  1  0

+ 27 28  1  0

+  2  4  1  0

+  7 10  1  0

+  8 12  1  0

+ 15 17  1  0

+  3 29  1  0

+  4 30  1  0

+  4 31  1  0

+  7 32  1  0

+  9 33  1  0

+  9 34  1  0

+ 12 35  1  0

+ 13 36  1  0

+ 14 37  1  0

+ 15 38  1  0

+ 16 39  1  0

+ 20 40  1  0

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+ 21 43  1  0

+ 21 44  1  0

+ 21 45  1  0

+ 23 46  1  0

+ 25 47  1  0

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+ 26 49  1  0

+ 27 50  1  0

+ 27 51  1  0

+ 28 52  1  0

+ 28 53  1  0

+ 28 54  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97-54-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 24                          1 V2000

+    1.3729   -0.3768   -0.0029 C   0  0  0

+    0.0935   -0.9015   -0.0034 C   0  0  0

+    1.5594    1.0034   -0.0003 C   0  0  0

+    2.4490   -1.2085    0.0006 O   0  0  0

+   -1.0086   -0.0452   -0.0012 C   0  0  0

+    0.4640    1.8541    0.0014 C   0  0  0

+    2.8179    1.5179    0.0001 O   0  0  0

+    1.9392   -2.5434    0.0032 C   0  0  0

+   -0.8148    1.3369    0.0014 C   0  0  0

+   -2.3779   -0.6009   -0.0011 C   0  0  0

+   -3.4240    0.2139    0.0009 C   0  0  0

+   -4.8204   -0.3527    0.0010 C   0  0  0

+   -0.0475   -1.9343    0.0000 H   0  0  0

+    0.6074    2.8866    0.0000 H   0  0  0

+    3.7828    1.9124    0.0000 H   0  0  0

+    0.9654   -2.1715    0.0000 H   0  0  0

+    1.5673   -3.5172    0.0000 H   0  0  0

+    2.9130   -2.9153    0.0000 H   0  0  0

+   -1.6364    1.9784    0.0000 H   0  0  0

+   -2.5214   -1.6334    0.0000 H   0  0  0

+   -3.2805    1.2464    0.0000 H   0  0  0

+   -5.2123    0.6132    0.0000 H   0  0  0

+   -5.7863   -0.7446    0.0000 H   0  0  0

+   -4.4285   -1.3186    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  1  0

+ 10 11  2  0

+ 11 12  1  0

+  6  9  2  0

+  2 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2752-54-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 38                          1 V2000

+    0.7981    0.7211   -0.3141 O   0  0  0

+   -0.1509   -0.2183    0.1950 C   0  0  0

+    2.0311    0.1930   -0.0929 C   0  0  0

+   -1.5457    0.3101   -0.0203 C   0  0  0

+    3.1660    0.8889   -0.4860 C   0  0  0

+    2.1571   -1.0394    0.5309 C   0  0  0

+   -2.6096   -0.4121    0.3834 N   0  0  0

+   -1.7109    1.3851   -0.5568 O   0  0  0

+    3.0123    2.4352   -1.2601 Cl  0  0  0

+    4.4188    0.3497   -0.2600 C   0  0  0

+    3.4109   -1.5746    0.7548 C   0  0  0

+   -3.9656    0.1015    0.1741 C   0  0  0

+    4.5412   -0.8823    0.3573 C   0  0  0

+   -4.9325   -1.0704   -0.0071 C   0  0  0

+   -4.3839    0.9174    1.3701 C   0  0  0

+    6.1153   -1.5578    0.6395 Cl  0  0  0

+   -4.7260   -1.6927   -1.3895 C   0  0  0

+   -3.9481    0.6514    2.4652 O   0  0  0

+   -5.2404    1.9397    1.2188 O   0  0  0

+   -4.4919   -3.1975   -1.2415 C   0  0  0

+   -5.9693   -1.4521   -2.2480 C   0  0  0

+   -0.6348   -1.0937    0.0000 H   0  0  0

+    0.6468   -0.8218    0.0000 H   0  0  0

+    1.3516   -1.6324    0.0000 H   0  0  0

+   -2.4927   -1.4055    0.0000 H   0  0  0

+    5.2260    0.9404    0.0000 H   0  0  0

+    3.4839   -2.5722    0.0000 H   0  0  0

+   -3.2989    0.8472    0.0000 H   0  0  0

+   -5.5724   -0.3016    0.0000 H   0  0  0

+   -5.8068   -1.5563    0.0000 H   0  0  0

+   -3.7538   -1.4575    0.0000 H   0  0  0

+   -5.8828    2.7064    0.0000 H   0  0  0

+   -5.4803   -3.3513    0.0000 H   0  0  0

+   -4.3381   -4.1859    0.0000 H   0  0  0

+   -3.5035   -3.0437    0.0000 H   0  0  0

+   -5.7793   -0.4701    0.0000 H   0  0  0

+   -6.9513   -1.2621    0.0000 H   0  0  0

+   -6.1593   -2.4341    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  3  2  0

+  6  3  1  0

+  7  4  1  0

+  8  4  2  0

+  9  5  1  0

+ 10  5  1  0

+ 11  6  2  0

+ 12  7  1  0

+ 13 10  2  0

+ 14 12  1  0

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+ 16 13  1  0

+ 17 14  1  0

+ 18 15  2  0

+ 19 15  1  0

+ 20 17  1  0

+ 21 17  1  0

+ 11 13  1  0

+  2 22  1  0

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+  7 25  1  0

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+ 14 30  1  0

+ 17 31  1  0

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+ 20 33  1  0

+ 20 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+71721-78-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+   -1.6265    0.2523   -0.0066 C   0  0  0

+   -1.4661   -1.1299   -0.0048 C   0  0  0

+   -0.5351    1.0640   -0.0057 O   0  0  0

+   -2.8989    0.7992   -0.0035 C   0  0  0

+   -0.2178   -1.6700   -0.0021 O   0  0  0

+   -2.5793   -1.9538   -0.0051 C   0  0  0

+    0.7135    0.5239   -0.0031 C   0  0  0

+   -4.0069   -0.0288    0.0014 C   0  0  0

+    0.8739   -0.8582   -0.0013 C   0  0  0

+   -3.8476   -1.4017   -0.0074 C   0  0  0

+    1.8263    1.3483   -0.0027 C   0  0  0

+   -5.3664    0.5568    0.0052 N   0  3  0

+    2.1459   -1.4059    0.0014 C   0  0  0

+    3.0957    0.7967   -0.0005 C   0  0  0

+   -6.3430   -0.1710    0.0095 O   0  0  0

+   -5.5085    1.7665    0.0040 O   0  5  0

+    3.2552   -0.5783    0.0022 C   0  0  0

+    4.4900    1.8309    0.0000 Cl  0  0  0

+    4.8493   -1.2657    0.0055 Cl  0  0  0

+   -3.0210    1.8300    0.0000 H   0  0  0

+   -2.4620   -2.9852    0.0000 H   0  0  0

+   -4.6815   -2.0198    0.0000 H   0  0  0

+    1.7084    2.3796    0.0000 H   0  0  0

+    2.2673   -2.4368    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  1  0

+  8 12  1  0

+  9 13  1  0

+ 11 14  2  0

+ 12 15  2  0

+ 12 16  1  0

+ 13 17  2  0

+ 14 18  1  0

+ 17 19  1  0

+  7  9  2  0

+  8 10  1  0

+ 14 17  1  0

+  4 20  1  0

+  6 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+136587-13-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 43                          1 V2000

+    2.2650    0.1565   -0.0749 N   0  0  0

+    1.0331    0.7353    0.4777 C   0  0  0

+    3.3648    1.0449    0.3240 C   0  0  0

+    2.4652   -1.0304    0.5709 N   0  0  0

+   -0.1803    0.0774   -0.1823 C   0  0  0

+    4.6136    0.7093   -0.4937 C   0  0  0

+    2.5773   -2.1224   -0.1065 N   0  0  0

+    2.5495   -1.0620    1.9840 O   0  0  0

+   -1.4633    0.6802    0.3933 C   0  0  0

+    5.7591    1.6346   -0.0782 C   0  0  0

+    2.4163   -2.1094   -1.3138 O   0  0  0

+   -2.6767    0.0223   -0.2667 C   0  0  0

+    6.9582    1.3124   -0.8632 N   0  0  0

+   -3.9086    0.6011    0.2860 N   0  0  0

+   -5.0290   -0.0704   -0.3861 C   0  0  0

+   -6.3508    0.4877    0.1452 C   0  0  0

+   -7.5178   -0.2116   -0.5549 C   0  0  0

+   -8.7869    0.3243   -0.0448 N   0  0  0

+    1.6515    1.5475    0.0000 H   0  0  0

+    0.3689    1.5105    0.0000 H   0  0  0

+    3.8291    1.9540    0.0000 H   0  0  0

+    2.5721    1.6882    0.0000 H   0  0  0

+   -0.7987   -0.7348    0.0000 H   0  0  0

+    0.4839   -0.6978    0.0000 H   0  0  0

+    4.1493   -0.1998    0.0000 H   0  0  0

+    5.4062    0.0660    0.0000 H   0  0  0

+    3.5054   -1.4203    0.0000 H   0  0  0

+   -0.8449    1.4924    0.0000 H   0  0  0

+   -2.1275    1.4554    0.0000 H   0  0  0

+    6.2233    2.5438    0.0000 H   0  0  0

+    4.9664    2.2779    0.0000 H   0  0  0

+   -3.2951   -0.7899    0.0000 H   0  0  0

+   -2.0125   -0.7529    0.0000 H   0  0  0

+    7.2217    0.3262    0.0000 H   0  0  0

+    7.6805    2.0337    0.0000 H   0  0  0

+   -3.9600    1.6206    0.0000 H   0  0  0

+   -5.6138   -0.9071    0.0000 H   0  0  0

+   -4.3329   -0.8171    0.0000 H   0  0  0

+   -5.7660    1.3244    0.0000 H   0  0  0

+   -7.0469    1.2344    0.0000 H   0  0  0

+   -8.1026   -1.0483    0.0000 H   0  0  0

+   -6.8217   -0.9583    0.0000 H   0  0  0

+   -8.9132    1.3373    0.0000 H   0  0  0

+   -9.6010   -0.2916    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 12 14  1  0

+ 14 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+ 17 18  1  0

+  2 19  1  0

+  2 20  1  0

+  3 21  1  0

+  3 22  1  0

+  5 23  1  0

+  5 24  1  0

+  6 25  1  0

+  6 26  1  0

+  8 27  1  0

+  9 28  1  0

+  9 29  1  0

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+ 12 32  1  0

+ 12 33  1  0

+ 13 34  1  0

+ 13 35  1  0

+ 14 36  1  0

+ 15 37  1  0

+ 15 38  1  0

+ 16 39  1  0

+ 16 40  1  0

+ 17 41  1  0

+ 17 42  1  0

+ 18 43  1  0

+ 18 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+51-36-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -1.1950   -0.0944    0.0037 C   0  0  0

+   -0.4104   -1.2494    0.0026 C   0  0  0

+   -0.5812    1.1594    0.0027 C   0  0  0

+   -2.6687   -0.1987   -0.0002 C   0  0  0

+    0.9661   -1.1452    0.0005 C   0  0  0

+    0.7967    1.2503    0.0006 C   0  0  0

+   -3.4230    0.9174    0.0009 O   0  0  0

+   -3.2002   -1.2910   -0.0044 O   0  0  0

+    1.5691    0.1014   -0.0005 C   0  0  0

+    1.9434   -2.5800   -0.0003 Cl  0  0  0

+    1.5620    2.8085   -0.0013 Cl  0  0  0

+   -0.8615   -2.1849    0.0000 H   0  0  0

+   -1.1596    2.0220    0.0000 H   0  0  0

+   -4.0046    1.7779    0.0000 H   0  0  0

+    2.6051    0.1747    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  1  0

+  4  8  2  0

+  5  9  1  0

+  5 10  1  0

+  6 11  1  0

+  6  9  2  0

+  2 12  1  0

+  3 13  1  0

+  7 14  1  0

+  9 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+123-86-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+    0.7560   -0.5271    0.0000 O   0  0  0

+   -0.3805    0.3767    0.0000 C   0  0  0

+    2.0048   -0.0351    0.0000 C   0  0  0

+   -1.6775   -0.4349    0.0000 C   0  0  0

+    3.1843   -0.9731    0.0000 C   0  0  0

+    2.1833    1.1599    0.0000 O   0  0  0

+   -2.8750    0.5174    0.0000 C   0  0  0

+   -4.1720   -0.2941    0.0000 C   0  0  0

+    0.4185    1.1761    0.0000 H   0  0  0

+   -1.0845    1.2609    0.0000 H   0  0  0

+   -2.4765   -1.2343    0.0000 H   0  0  0

+   -0.9735   -1.3191    0.0000 H   0  0  0

+    2.4808   -1.8577    0.0000 H   0  0  0

+    4.0689   -1.6766    0.0000 H   0  0  0

+    3.8878   -0.0885    0.0000 H   0  0  0

+   -2.0760    1.3168    0.0000 H   0  0  0

+   -3.5790    1.4016    0.0000 H   0  0  0

+   -4.7715    0.6641    0.0000 H   0  0  0

+   -5.1302   -0.8936    0.0000 H   0  0  0

+   -3.5725   -1.2523    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  3  6  2  0

+  4  7  1  0

+  7  8  1  0

+  2  9  1  0

+  2 10  1  0

+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  5 14  1  0

+  5 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+39834-38-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 41                          1 V2000

+   -0.1243   -1.1641    0.1549 C   0  0  0

+    0.8898   -2.2814    0.2483 C   0  0  0

+    0.3072    0.1684    0.0711 C   0  0  0

+   -1.4476   -1.4748    0.1483 C   0  0  0

+    2.3786   -1.9065    0.2465 C   0  0  0

+    1.6836   -2.2962   -0.9398 O   0  0  0

+    1.7486    0.5223    0.0704 C   0  0  0

+   -0.6223    1.1940   -0.0145 C   0  0  0

+   -2.4119   -0.4559    0.0621 C   0  0  0

+   -1.8819   -2.9153    0.2331 C   0  0  0

+    2.7438   -0.4444    0.1536 C   0  0  0

+    2.1098    1.8701   -0.0154 C   0  0  0

+   -1.9921    0.8960   -0.0170 C   0  0  0

+   -0.1609    2.6258   -0.1041 C   0  0  0

+   -3.7852   -0.7520    0.0533 C   0  0  0

+    4.0742   -0.0749    0.1505 C   0  0  0

+    3.4405    2.2299   -0.0184 C   0  0  0

+   -2.9594    1.9136   -0.1028 C   0  0  0

+   -4.6927    0.2591   -0.0310 C   0  0  0

+    4.4238    1.2604    0.0659 C   0  0  0

+   -4.2808    1.5887   -0.1029 C   0  0  0

+    0.4571   -3.2343    0.0000 H   0  0  0

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+   -2.8839   -2.6132    0.0000 H   0  0  0

+   -2.1840   -3.9173    0.0000 H   0  0  0

+   -0.8799   -3.2174    0.0000 H   0  0  0

+    1.3690    2.6093    0.0000 H   0  0  0

+    0.8352    2.3048    0.0000 H   0  0  0

+    0.1601    3.6219    0.0000 H   0  0  0

+   -1.1570    2.9468    0.0000 H   0  0  0

+   -4.1079   -1.7475    0.0000 H   0  0  0

+    4.8197   -0.8094    0.0000 H   0  0  0

+    3.7066    3.2420    0.0000 H   0  0  0

+   -2.6653    2.9180    0.0000 H   0  0  0

+   -5.7150    0.0353    0.0000 H   0  0  0

+    5.4329    1.5377    0.0000 H   0  0  0

+   -4.9985    2.3503    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+91-17-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.0000    0.7121    0.2794 C   0  0  0

+    0.0000   -0.7122   -0.2794 C   0  0  0

+    1.2492    1.4503   -0.2058 C   0  0  0

+   -1.2492    1.4503   -0.2058 C   0  0  0

+    1.2492   -1.4503    0.2058 C   0  0  0

+   -1.2492   -1.4503    0.2058 C   0  0  0

+    2.4985    0.7121    0.2794 C   0  0  0

+   -2.4985    0.7122    0.2794 C   0  0  0

+    2.4985   -0.7122   -0.2794 C   0  0  0

+   -2.4985   -0.7121   -0.2794 C   0  0  0

+    0.9452    0.1728    0.0000 H   0  0  0

+   -0.9452   -0.1728    0.0000 H   0  0  0

+    1.9515    2.2816    0.0000 H   0  0  0

+    0.5469    2.2816    0.0000 H   0  0  0

+   -0.5468    2.2816    0.0000 H   0  0  0

+   -1.9515    2.2816    0.0000 H   0  0  0

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+    1.9515   -2.2816    0.0000 H   0  0  0

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+   -0.5469   -2.2816    0.0000 H   0  0  0

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+   -3.5696    0.5196    0.0000 H   0  0  0

+    2.8775   -1.7323    0.0000 H   0  0  0

+    3.5696   -0.5196    0.0000 H   0  0  0

+   -3.5696   -0.5195    0.0000 H   0  0  0

+   -2.8776   -1.7322    0.0000 H   0  0  0

+  1  2  1  0

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+  8 24  1  0

+  9 25  1  0

+  9 26  1  0

+ 10 27  1  0

+ 10 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+100-12-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    2.3317    0.0000   -0.0869 N   0  3  0

+    2.9382   -1.0549   -0.1410 O   0  5  0

+    2.9377    1.0547   -0.1475 O   0  0  0

+    0.8575    0.0001    0.0464 C   0  0  0

+    0.1693    1.1971    0.1078 C   0  0  0

+    0.1685   -1.1972    0.1038 C   0  0  0

+   -1.2077    1.1972    0.2323 C   0  0  0

+   -1.2080   -1.1971    0.2283 C   0  0  0

+   -1.8960    0.0003    0.2955 C   0  0  0

+   -3.3968    0.0004    0.4312 C   0  0  0

+   -4.0347   -0.0006   -0.9595 C   0  0  0

+    0.6879    2.0934    0.0000 H   0  0  0

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+  2  1  1  0

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+ 10 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+87-83-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -0.0001   -1.8525   -0.0005 C   0  0  0

+   -1.1978   -1.1613    0.0001 C   0  0  0

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+   -0.0002    0.9150    0.0000 C   0  0  0

+   -2.8362    1.1680   -0.0003 Br  0  0  0

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+   -1.0842   -3.3595    0.0000 H   0  0  0

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+  7  9  1  0

+  4 13  1  0

+  4 14  1  0

+  4 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+114899-77-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 97105                          1 V2000

+    0.2127   -2.5149    0.0000 C   0  0  2

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+ 54 97  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+16311-38-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+   -0.6688    0.4049    0.0505 C   0  0  0

+   -1.4778   -0.6748   -0.0764 C   0  0  0

+    0.8146    0.3870    0.0470 C   0  0  0

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+    2.9045    1.3685   -0.6105 C   0  0  0

+    2.8836   -0.6404    0.7004 C   0  0  0

+   -4.3979    1.6445    0.1835 S   0  0  0

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+ 13 24  1  0

+ 14 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+56-93-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+   -2.7365   -0.6858    0.2970 C   0  0  0

+   -3.8065    0.3517    0.5199 C   0  0  0

+   -1.7937   -0.9285    1.2786 C   0  0  0

+   -2.7011   -1.3987   -0.8866 C   0  0  0

+   -3.3834    1.6269   -0.0742 N   0  3  0

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+   -1.7194   -2.3506   -1.0912 C   0  0  0

+   -3.3383    1.4947   -1.5365 C   0  0  0

+   -4.3400    2.6795    0.2931 C   0  0  0

+   -2.0488    1.9816    0.4269 C   0  0  0

+   -0.7735   -2.5891   -0.1121 C   0  0  0

+    9.4917    0.4836   -0.0598 Cl  0  0  0

+   -4.7048    0.8083    0.0000 H   0  0  0

+   -4.3921   -0.4684    0.0000 H   0  0  0

+   -1.3009   -0.0495    0.0000 H   0  0  0

+   -3.6190   -1.8144    0.0000 H   0  0  0

+    0.1046   -1.4621    0.0000 H   0  0  0

+   -2.2100   -3.2308    0.0000 H   0  0  0

+   -4.2920    1.1693    0.0000 H   0  0  0

+   -3.0129    0.5410    0.0000 H   0  0  0

+   -2.3846    1.8201    0.0000 H   0  0  0

+   -3.5943    3.3572    0.0000 H   0  0  0

+   -5.0177    3.4252    0.0000 H   0  0  0

+   -5.0857    2.0018    0.0000 H   0  0  0

+   -1.7900    1.0077    0.0000 H   0  0  0

+   -1.0749    2.2404    0.0000 H   0  0  0

+   -2.3076    2.9555    0.0000 H   0  0  0

+   -0.1327   -3.3667    0.0000 H   0  0  0

+   10.4994    0.4836    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  5 10  1  0

+  6 11  1  0

+  7 11  2  0

+  2 13  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  6 17  1  0

+  7 18  1  0

+  8 19  1  0

+  8 20  1  0

+  8 21  1  0

+  9 22  1  0

+  9 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+ 11 28  1  0

+ 12 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7239-21-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -1.2284   -0.4249    0.0052 C   0  0  0

+   -0.3813   -1.5339    0.0055 C   0  0  0

+   -0.6857    0.8605    0.0026 C   0  0  0

+   -2.5896   -0.5979    0.0017 N   0  0  0

+    0.9862   -1.3538    0.0033 C   0  0  0

+    0.6838    1.0281    0.0004 C   0  0  0

+   -3.3702    0.4291    0.0014 N   0  0  0

+    1.5189   -0.0757    0.0008 C   0  0  0

+   -4.7601    0.2525   -0.0021 N   0  0  0

+    3.3948    0.1626   -0.0016 Br  0  0  0

+   -5.3268   -1.0985   -0.0056 C   0  0  0

+   -5.6467    1.4187   -0.0025 C   0  0  0

+   -0.7813   -2.4966    0.0000 H   0  0  0

+   -1.3137    1.6926    0.0000 H   0  0  0

+    1.6199   -2.1815    0.0000 H   0  0  0

+    1.0904    1.9880    0.0000 H   0  0  0

+   -6.2881   -0.6953    0.0000 H   0  0  0

+   -5.7300   -2.0598    0.0000 H   0  0  0

+   -4.3655   -1.5017    0.0000 H   0  0  0

+   -4.8168    2.0496    0.0000 H   0  0  0

+   -6.2776    2.2486    0.0000 H   0  0  0

+   -6.4766    0.7878    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  5  8  1  0

+  7  9  1  0

+  8 10  1  0

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+  6  8  2  0

+  2 13  1  0

+  3 14  1  0

+  5 15  1  0

+  6 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+ 11 19  1  0

+ 12 20  1  0

+ 12 21  1  0

+ 12 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5397-37-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 27                          1 V2000

+   -0.2762    0.1024   -0.0026 C   0  0  0

+   -1.6819   -0.3730   -0.0014 C   0  0  0

+   -0.2577    1.4947    0.0000 C   0  0  0

+    0.9308   -0.5985   -0.0005 C   0  0  0

+   -2.5416    0.7217    0.0020 C   0  0  0

+   -2.2156   -1.6632   -0.0034 C   0  0  0

+   -1.6906    1.9680    0.0030 C   0  0  0

+    0.9420    2.1736   -0.0006 C   0  0  0

+    2.1268    0.0893   -0.0018 C   0  0  0

+   -3.9076    0.5328    0.0033 C   0  0  0

+   -3.5831   -1.8427   -0.0021 C   0  0  0

+    2.1350    1.4722   -0.0037 C   0  0  0

+    3.4058   -0.6557    0.0009 N   0  3  0

+   -4.4296   -0.7485    0.0012 C   0  0  0

+    4.4629   -0.0508   -0.0002 O   0  0  0

+    3.4011   -1.8737    0.0043 O   0  5  0

+    0.9286   -1.6363    0.0000 H   0  0  0

+   -1.5838   -2.4865    0.0000 H   0  0  0

+   -1.2747    2.9188    0.0000 H   0  0  0

+   -2.5985    2.4708    0.0000 H   0  0  0

+    0.9506    3.2114    0.0000 H   0  0  0

+   -4.5444    1.3522    0.0000 H   0  0  0

+   -3.9785   -2.8022    0.0000 H   0  0  0

+    3.0373    1.9849    0.0000 H   0  0  0

+   -5.4578   -0.8890    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

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+  5  7  1  0

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+ 11 14  1  0

+  4 17  1  0

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+  7 19  1  0

+  7 20  1  0

+  8 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 14 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+772-43-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.9565    0.5407   -0.0110 C   0  0  0

+    0.0702   -0.2859    0.2713 O   0  0  0

+   -0.4423    1.6956   -0.5182 C   0  0  0

+   -2.3847    0.2444    0.1882 C   0  0  0

+    1.2268    0.3161   -0.0445 C   0  0  0

+    0.9562    1.5428   -0.5360 C   0  0  0

+   -2.8978   -0.8503   -0.3004 N   0  0  0

+   -3.1842    1.1293    0.8954 N   0  0  0

+    2.5768   -0.2691    0.1193 N   0  3  0

+   -2.0640   -1.9604   -0.5783 O   0  0  0

+    3.5615    0.3715   -0.2026 O   0  0  0

+    2.7029   -1.3913    0.5759 O   0  5  0

+   -0.9221    2.5306    0.0000 H   0  0  0

+    1.5993    2.2596    0.0000 H   0  0  0

+   -2.8882    2.0457    0.0000 H   0  0  0

+   -4.1258    0.9275    0.0000 H   0  0  0

+   -1.4856   -2.7304    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

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+  9 11  2  0

+  9 12  1  0

+  5  6  2  0

+  3 13  1  0

+  6 14  1  0

+  8 15  1  0

+  8 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+85-02-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 25                          1 V2000

+    0.7640   -0.3890   -0.0013 C   0  0  0

+   -0.7003   -0.4107   -0.0006 C   0  0  0

+    1.4233    0.8615   -0.0008 C   0  0  0

+    1.5144   -1.5663    0.0033 C   0  0  0

+   -1.4025    0.8155    0.0006 C   0  0  0

+   -1.4173   -1.6113   -0.0016 C   0  0  0

+    0.6655    2.0550    0.0009 C   0  0  0

+    2.8249    0.8955   -0.0015 C   0  0  0

+    2.8785   -1.4996    0.0029 C   0  0  0

+   -0.6828    2.0332    0.0011 C   0  0  0

+   -2.7372    0.8116    0.0009 N   0  0  0

+   -2.7864   -1.5479   -0.0013 C   0  0  0

+    3.5303   -0.2720   -0.0026 C   0  0  0

+   -3.4186   -0.3106    0.0000 C   0  0  0

+    1.0345   -2.4943    0.0000 H   0  0  0

+   -0.9228   -2.5316    0.0000 H   0  0  0

+    1.1613    2.9746    0.0000 H   0  0  0

+    3.3272    1.8116    0.0000 H   0  0  0

+    3.4386   -2.3816    0.0000 H   0  0  0

+   -1.2079    2.9364    0.0000 H   0  0  0

+   -3.3523   -2.4262    0.0000 H   0  0  0

+    4.5747   -0.2431    0.0000 H   0  0  0

+   -4.4627   -0.2723    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  3  7  2  0

+  3  8  1  0

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+  4 15  1  0

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+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 12 21  1  0

+ 13 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+31438-22-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 26                          1 V2000

+    0.4013    1.0875   -0.0024 C   0  0  0

+   -0.4843   -0.0001   -0.0012 C   0  0  0

+    1.7618    0.5192   -0.0015 C   0  0  0

+   -0.0929    2.3899    0.0009 C   0  0  0

+    0.2583   -1.1673    0.0004 N   0  0  0

+   -1.8555    0.2381   -0.0014 C   0  0  0

+    1.6106   -0.8753    0.0003 C   0  0  0

+    3.0356    1.0830   -0.0015 C   0  0  0

+   -1.4540    2.6055    0.0053 C   0  0  0

+   -2.3311    1.5315   -0.0022 C   0  0  0

+   -2.8037   -0.8985   -0.0001 N   0  3  0

+    2.7438   -1.6832    0.0015 C   0  0  0

+    4.1456    0.2663    0.0001 C   0  0  0

+   -4.0038   -0.6905   -0.0003 O   0  0  0

+   -2.3839   -2.0419    0.0010 O   0  5  0

+    3.9981   -1.1124    0.0010 C   0  0  0

+    0.5631    3.1968    0.0000 H   0  0  0

+   -0.1426   -2.1269    0.0000 H   0  0  0

+    3.1485    2.1168    0.0000 H   0  0  0

+   -1.8247    3.5772    0.0000 H   0  0  0

+   -3.3567    1.7036    0.0000 H   0  0  0

+    2.6440   -2.7184    0.0000 H   0  0  0

+    5.0973    0.6855    0.0000 H   0  0  0

+    4.8414   -1.7210    0.0000 H   0  0  0

+  1  2  2  0

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+  8 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 16 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+578-66-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -0.3880    0.9495   -0.0027 C   0  0  0

+   -0.0220   -0.4186   -0.0015 C   0  0  0

+    0.6100    1.9378   -0.0015 C   0  0  0

+   -1.7540    1.2896    0.0009 C   0  0  0

+    1.3484   -0.7620    0.0003 C   0  0  0

+   -0.9681   -1.3608   -0.0017 N   0  0  0

+    1.9229    1.5771    0.0007 C   0  0  0

+   -2.6705    0.2767    0.0054 C   0  0  0

+    2.2976    0.2365    0.0010 C   0  0  0

+    1.7372   -2.1009    0.0019 N   0  0  0

+   -2.2416   -1.0485   -0.0029 C   0  0  0

+    0.3454    2.9480    0.0000 H   0  0  0

+   -2.0583    2.2886    0.0000 H   0  0  0

+    2.6597    2.3172    0.0000 H   0  0  0

+   -3.6916    0.4957    0.0000 H   0  0  0

+    3.3110   -0.0156    0.0000 H   0  0  0

+    1.0143   -2.8546    0.0000 H   0  0  0

+    2.7513   -2.3501    0.0000 H   0  0  0

+   -2.9528   -1.8132    0.0000 H   0  0  0

+  1  2  1  0

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+  8 15  1  0

+  9 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 11 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+75-05-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  6  5                          1 V2000

+    0.0464    0.0000    0.0000 C   0  0  0

+   -1.4256    0.0000    0.0000 C   0  0  0

+    1.1824    0.0000    0.0000 N   0  0  0

+   -1.4256    0.9780    0.0000 H   0  0  0

+   -2.4036    0.0000    0.0000 H   0  0  0

+   -1.4256   -0.9780    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  3  0

+  2  4  1  0

+  2  5  1  0

+  2  6  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1064-48-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 55 58                          1 V2000

+   -0.4716   -1.8431   -0.0387 N   0  0  0

+   -0.3478   -0.4662   -0.0932 C   0  0  0

+    0.9217    0.1397   -0.0003 C   0  0  0

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+ 37 55  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+121-54-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 72 73                          1 V2000

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+ 30 72  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+122-19-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 78 78                          1 V2000

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+ 28 78  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1239-45-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 47                          1 V2000

+   -0.6309    0.3544   -0.0682 C   0  0  0

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+ 24 44  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+124-64-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    0.1579    0.4368   -0.0635 P   0  0  0

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+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+126-92-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 30                          1 V2000

+    1.1545    0.6758   -0.0337 C   0  0  0

+   -0.1121   -0.1303   -0.3284 C   0  0  0

+    2.3492    0.0212   -0.7302 C   0  0  0

+    0.9818    2.1047   -0.5527 C   0  0  0

+   -1.2279    0.4811    0.3221 O   0  0  0

+    3.3757   -0.4127    0.3182 C   0  0  0

+    1.1607    3.0920    0.6024 C   0  0  0

+   -2.4485   -0.3653   -0.0097 S   0  0  0

+    4.6218   -0.9571   -0.3830 C   0  0  0

+   -2.5709   -1.4305    1.0705 O   0  0  0

+   -3.5700    0.4901    0.1628 O   0  0  0

+   -2.1218   -1.0625   -1.2041 O   0  0  0

+    5.6483   -1.3910    0.6653 C   0  0  0

+    1.9720    1.2290    0.0000 H   0  0  0

+   -0.7242   -0.9047    0.0000 H   0  0  0

+    0.5493   -0.8630    0.0000 H   0  0  0

+    1.5234   -0.5195    0.0000 H   0  0  0

+    2.4378   -0.9619    0.0000 H   0  0  0

+    0.1688    2.6645    0.0000 H   0  0  0

+    0.1372    1.5938    0.0000 H   0  0  0

+    4.1678    0.1762    0.0000 H   0  0  0

+    3.2578    0.5673    0.0000 H   0  0  0

+    2.1319    2.9160    0.0000 H   0  0  0

+    1.3367    4.0632    0.0000 H   0  0  0

+    0.1895    3.2680    0.0000 H   0  0  0

+    3.8297   -1.5460    0.0000 H   0  0  0

+    4.7397   -1.9371    0.0000 H   0  0  0

+   -2.6836   -2.4111    0.0000 H   0  0  0

+    5.2640   -2.3002    0.0000 H   0  0  0

+    6.5575   -1.7753    0.0000 H   0  0  0

+    6.0326   -0.4818    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  1  0

+  5  8  1  0

+  6  9  1  0

+  8 10  1  0

+  8 11  2  0

+  8 12  2  0

+  9 13  1  0

+  1 14  1  0

+  2 15  1  0

+  2 16  1  0

+  3 17  1  0

+  3 18  1  0

+  4 19  1  0

+  4 20  1  0

+  6 21  1  0

+  6 22  1  0

+  7 23  1  0

+  7 24  1  0

+  7 25  1  0

+  9 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 13 29  1  0

+ 13 30  1  0

+ 13 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+135-20-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+    0.2684    0.0757   -0.0013 C   0  0  0

+   -1.1189    0.2325   -0.0003 N   0  0  0

+    1.0955    1.1922   -0.0001 C   0  0  0

+    0.8255   -1.1977    0.0024 C   0  0  0

+   -1.8853   -0.8051   -0.0014 N   0  0  0

+   -1.6846    1.5306    0.0019 O   0  0  0

+    2.4674    1.0332   -0.0005 C   0  0  0

+    2.1978   -1.3490    0.0020 C   0  0  0

+   -3.0956   -0.6682   -0.0006 O   0  0  0

+    3.0181   -0.2352   -0.0022 C   0  0  0

+    0.6831    2.1440    0.0000 H   0  0  0

+    0.2110   -2.0333    0.0000 H   0  0  0

+   -2.0990    2.4815    0.0000 H   0  0  0

+    3.0854    1.8663    0.0000 H   0  0  0

+    2.6142   -2.2990    0.0000 H   0  0  0

+    4.0488   -0.3517    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  7 10  2  0

+  8 10  1  0

+  3 11  1  0

+  4 12  1  0

+  6 13  1  0

+  7 14  1  0

+  8 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+135-49-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+   -1.1969    0.7865   -0.0044 C   0  0  0

+   -1.1603   -0.6794   -0.0017 C   0  0  0

+    0.0001    1.5066   -0.0047 C   0  0  0

+   -2.4440    1.4451   -0.0008 C   0  0  0

+    0.0001   -1.3301    0.0004 N   0  0  0

+   -2.3806   -1.3822   -0.0010 C   0  0  0

+    1.1968    0.7867   -0.0024 C   0  0  0

+   -3.5888    0.7182    0.0050 C   0  0  0

+    1.1602   -0.6794    0.0002 C   0  0  0

+   -3.5655   -0.6836   -0.0029 C   0  0  0

+    2.4441    1.4452   -0.0020 C   0  0  0

+   -4.9155    1.4330    0.0089 C   0  0  0

+    2.3805   -1.3823    0.0021 C   0  0  0

+   -4.7691   -1.3846   -0.0026 N   0  0  0

+    3.5888    0.7182    0.0007 C   0  0  0

+    3.5654   -0.6837    0.0014 C   0  0  0

+    4.9155    1.4329    0.0006 C   0  0  0

+    4.7690   -1.3846    0.0032 N   0  0  0

+    0.0001    2.5562    0.0000 H   0  0  0

+   -2.4859    2.4939    0.0000 H   0  0  0

+   -2.3860   -2.4318    0.0000 H   0  0  0

+    2.4861    2.4939    0.0000 H   0  0  0

+   -4.4177    2.3570    0.0000 H   0  0  0

+   -5.8395    1.9308    0.0000 H   0  0  0

+   -5.4133    0.5090    0.0000 H   0  0  0

+    2.3858   -2.4319    0.0000 H   0  0  0

+   -5.6801   -0.8633    0.0000 H   0  0  0

+   -4.7651   -2.4342    0.0000 H   0  0  0

+    5.4133    0.5089    0.0000 H   0  0  0

+    5.8395    1.9307    0.0000 H   0  0  0

+    4.4177    2.3569    0.0000 H   0  0  0

+    4.7651   -2.4342    0.0000 H   0  0  0

+    5.6799   -0.8632    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

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+ 13 16  2  0

+ 15 17  1  0

+ 16 18  1  0

+  7  9  1  0

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+ 14 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+ 18 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+137-09-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -0.6601    0.7939    0.0019 C   0  0  0

+   -1.0898   -0.5312    0.0007 C   0  0  0

+    0.6967    1.0806    0.0016 C   0  0  0

+   -1.5963    1.8342   -0.0024 N   0  0  0

+   -0.1624   -1.5595   -0.0009 C   0  0  0

+   -2.4210   -0.8152    0.0005 O   0  0  0

+    1.6226    0.0465    0.0001 C   0  0  0

+    1.1901   -1.2731   -0.0012 C   0  0  0

+    2.9920    0.3338   -0.0002 N   0  0  0

+    1.0204    2.0700    0.0000 H   0  0  0

+   -1.2743    2.8242    0.0000 H   0  0  0

+   -2.6146    1.6180    0.0000 H   0  0  0

+   -0.4841   -2.5496    0.0000 H   0  0  0

+   -3.4391   -1.0324    0.0000 H   0  0  0

+    1.8854   -2.0479    0.0000 H   0  0  0

+    3.6865   -0.4417    0.0000 H   0  0  0

+    3.3163    1.3230    0.0000 H   0  0  0

+  1  2  2  0

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+  3 10  1  0

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+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+146-56-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 59                          1 V2000

+   -2.1979    0.1332   -0.0210 C   0  0  0

+   -1.7020   -0.9999    0.6235 N   0  0  0

+   -2.9470    0.0393   -1.1879 C   0  0  0

+   -1.9344    1.3818    0.5307 C   0  0  0

+   -2.3109   -2.2512    0.5312 C   0  0  0

+   -0.4876   -0.8700    1.4326 C   0  0  0

+   -3.3175   -1.5135   -1.9233 S   0  0  0

+   -3.4194    1.1991   -1.7941 C   0  0  0

+   -2.4099    2.5283   -0.0780 C   0  0  0

+   -3.0723   -2.6121   -0.5734 C   0  0  0

+   -2.1446   -3.1514    1.5781 C   0  0  0

+    0.7388   -1.1401    0.5587 C   0  0  0

+   -3.1485    2.4365   -1.2420 C   0  0  0

+   -2.1222    3.8779    0.5276 C   0  0  0

+   -3.6596   -3.8731   -0.6189 C   0  0  0

+   -2.7323   -4.4010    1.5241 C   0  0  0

+    2.0070   -1.0045    1.4038 C   0  0  0

+   -2.7025    4.8766   -0.2618 F   0  0  0

+   -2.6582    3.9336    1.8186 F   0  0  0

+   -0.7386    4.0765    0.5881 F   0  0  0

+   -3.4893   -4.7612    0.4254 C   0  0  0

+    3.1846   -1.2639    0.5647 N   0  0  0

+    4.3605   -1.1184    1.4314 C   0  0  0

+    3.2461   -0.1793   -0.4228 C   0  0  0

+    5.6345   -1.2546    0.5967 C   0  0  0

+    4.5201   -0.3155   -1.2575 C   0  0  0

+    5.6960   -0.1700   -0.3907 N   0  0  0

+    6.8736   -0.4294   -1.2298 C   0  0  0

+    7.7420    0.8287   -1.2926 C   0  0  0

+    8.3204    1.0728   -0.0089 O   0  0  0

+   -1.0223    1.4665    0.0000 H   0  0  0

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+   -0.9446   -0.0762    0.0000 H   0  0  0

+   -4.3320    1.1208    0.0000 H   0  0  0

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+   -2.0831   -5.0472    0.0000 H   0  0  0

+    2.5486   -0.2658    0.0000 H   0  0  0

+    1.5500   -0.2106    0.0000 H   0  0  0

+   -3.9030   -5.5784    0.0000 H   0  0  0

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+    3.8661   -0.3473    0.0000 H   0  0  0

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+    2.3326   -0.1123    0.0000 H   0  0  0

+    5.5523   -2.1669    0.0000 H   0  0  0

+    6.5480   -1.3216    0.0000 H   0  0  0

+    4.0385   -1.0947    0.0000 H   0  0  0

+    5.0145   -1.0866    0.0000 H   0  0  0

+    6.5630   -1.2911    0.0000 H   0  0  0

+    7.6882   -0.8484    0.0000 H   0  0  0

+    7.6826    1.7428    0.0000 H   0  0  0

+    6.8591    1.0727    0.0000 H   0  0  0

+    9.1643    1.4290    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

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+ 27 28  1  0

+ 28 29  1  0

+ 29 30  1  0

+  7 10  1  0

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+ 16 21  1  0

+ 26 27  1  0

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+ 11 35  1  0

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+ 26 51  1  0

+ 28 52  1  0

+ 28 53  1  0

+ 29 54  1  0

+ 29 55  1  0

+ 30 56  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+15826-37-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 50 53                          1 V2000

+   -4.7822    0.2259    0.1887 C   0  0  0

+   -5.8963    1.0738    0.2980 C   0  0  0

+   -3.4843    0.7459    0.1381 C   0  0  0

+   -5.0231   -1.2290    0.1083 C   0  0  0

+   -7.1487    0.6146    0.4086 O   0  0  0

+   -5.6775    2.4532    0.3062 C   0  0  0

+   -2.4153   -0.0870    0.0709 O   0  0  0

+   -3.3006    2.1180    0.1568 C   0  0  0

+   -6.4292   -1.5898   -0.1718 C   0  0  0

+   -4.1422   -2.0574    0.2587 O   0  0  0

+   -7.3558   -0.6201   -0.0158 C   0  0  0

+   -4.3989    2.9590    0.2341 C   0  0  0

+   -1.2498    0.7390    0.0327 C   0  0  0

+   -8.7521   -0.9777   -0.3562 C   0  0  0

+   -0.0019   -0.1429   -0.0439 C   0  0  0

+   -9.0418   -2.2176   -0.7957 O   0  0  0

+   -9.6357   -0.1533   -0.2392 O   0  0  0

+    1.2459    0.7415   -0.0848 C   0  0  0

+    0.0530   -0.9913    1.1047 O   0  0  0

+    2.4114   -0.0823   -0.1563 O   0  0  0

+    3.4803    0.7528   -0.1898 C   0  0  0

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+    5.6734    2.4657   -0.2904 C   0  0  0

+    6.4256   -1.5930    0.0267 C   0  0  0

+    4.1387   -2.0435   -0.4221 O   0  0  0

+    7.3521   -0.6178   -0.0909 C   0  0  0

+    8.7484   -0.9884    0.2350 C   0  0  0

+    9.0383   -2.2447    0.6251 O   0  0  0

+    9.6319   -0.1599    0.1506 O   0  0  0

+   -6.4875    3.1025    0.0000 H   0  0  0

+   -2.3412    2.5147    0.0000 H   0  0  0

+   -6.7146   -2.5880    0.0000 H   0  0  0

+   -4.2557    3.9872    0.0000 H   0  0  0

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+   -1.9418    1.5129    0.0000 H   0  0  0

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+    0.5539    1.5154    0.0000 H   0  0  0

+    0.1200   -2.0273    0.0000 H   0  0  0

+    2.3365    2.5206    0.0000 H   0  0  0

+    4.2492    3.9960    0.0000 H   0  0  0

+    6.4826    3.1160    0.0000 H   0  0  0

+    6.7089   -2.5917    0.0000 H   0  0  0

+    9.2717   -3.2563    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  3  7  1  0

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+ 31 32  1  0

+ 32 33  1  0

+ 32 34  2  0

+  8 12  1  0

+  9 11  2  0

+ 26 28  2  0

+ 29 31  2  0

+  6 35  1  0

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+ 19 45  1  0

+ 23 46  1  0

+ 26 47  1  0

+ 28 48  1  0

+ 29 49  1  0

+ 33 50  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1684-40-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+   -1.1851    0.8892   -0.0160 C   0  0  0

+   -1.2237   -0.5255    0.0114 C   0  0  0

+   -0.0091    1.5189   -0.0309 N   0  0  0

+   -2.3951    1.6037   -0.0329 C   0  0  0

+   -0.0019   -1.2350    0.0258 C   0  0  0

+   -2.4584   -1.1874    0.0241 C   0  0  0

+    1.1445    0.8730   -0.0199 C   0  0  0

+   -3.5782    0.9298   -0.0238 C   0  0  0

+    1.1857   -0.5101    0.0113 C   0  0  0

+    0.0133   -2.6211    0.0533 N   0  0  0

+   -3.6119   -0.4616    0.0114 C   0  0  0

+    2.3986    1.7117   -0.0476 C   0  0  0

+    2.4754   -1.2870    0.0348 C   0  0  0

+    3.6039    0.8913    0.4054 C   0  0  0

+    3.6414   -0.4063   -0.4099 C   0  0  0

+   -2.3869    2.6475    0.0000 H   0  0  0

+   -2.4947   -2.2306    0.0000 H   0  0  0

+   -4.4743    1.4652    0.0000 H   0  0  0

+   -0.8849   -3.1529    0.0000 H   0  0  0

+    0.9230   -3.1331    0.0000 H   0  0  0

+   -4.5317   -0.9551    0.0000 H   0  0  0

+    3.0912    2.4927    0.0000 H   0  0  0

+    1.7124    2.4983    0.0000 H   0  0  0

+    1.8277   -2.1056    0.0000 H   0  0  0

+    3.2052   -2.0334    0.0000 H   0  0  0

+    4.6309    0.7045    0.0000 H   0  0  0

+    3.9996    1.8573    0.0000 H   0  0  0

+    4.0869   -1.3503    0.0000 H   0  0  0

+    4.6566   -0.1634    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

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+  7 12  1  0

+  9 13  1  0

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+  7  9  1  0

+  8 11  2  0

+ 14 15  1  0

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+  8 18  1  0

+ 10 19  1  0

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+ 13 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+ 15 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1934-20-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 37                          1 V2000

+   -2.0816    0.2463   -0.3915 N   0  0  0

+   -3.1070    0.3535    0.3838 N   0  0  0

+   -1.0274    1.0909   -0.2443 C   0  0  0

+   -4.1673   -0.4959    0.2357 C   0  0  0

+    0.3398    0.5756   -0.1783 C   0  0  0

+   -1.2249    2.4718   -0.1583 C   0  0  0

+   -5.2800   -0.3829    1.0738 C   0  0  0

+   -4.1467   -1.4785   -0.7585 C   0  0  0

+    1.4096    1.4905   -0.0243 C   0  0  0

+    0.6083   -0.7951   -0.2643 C   0  0  0

+   -2.4817    2.9785   -0.2222 O   0  0  0

+   -0.1381    3.3315   -0.0068 C   0  0  0

+   -6.3463   -1.2438    0.9183 C   0  0  0

+   -5.2201   -2.3319   -0.9018 C   0  0  0

+    2.7255    1.0021    0.0398 C   0  0  0

+    1.1378    2.8678    0.0610 C   0  0  0

+    1.8975   -1.2350   -0.1989 C   0  0  0

+   -6.3162   -2.2176   -0.0643 C   0  0  0

+    2.9517   -0.3382   -0.0467 C   0  0  0

+    4.6035   -0.9465    0.0341 S   0  0  0

+    4.6159   -2.1347   -0.7450 O   0  0  0

+    5.4412    0.1823   -0.1740 O   0  0  0

+    4.8555   -1.3896    1.4682 O   0  0  0

+   -5.5712    0.5964    0.0000 H   0  0  0

+   -3.2220   -1.9128    0.0000 H   0  0  0

+   -0.1613   -1.4670    0.0000 H   0  0  0

+   -3.4292    3.3605    0.0000 H   0  0  0

+   -0.3012    4.3400    0.0000 H   0  0  0

+   -7.2748   -0.8176    0.0000 H   0  0  0

+   -4.9339   -3.3126    0.0000 H   0  0  0

+    3.5126    1.6534    0.0000 H   0  0  0

+    1.9136    3.5326    0.0000 H   0  0  0

+    2.0885   -2.2386    0.0000 H   0  0  0

+   -7.0645   -2.9132    0.0000 H   0  0  0

+    5.3606   -2.2777    0.0000 H   0  0  0

+  2  1  2  0

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+ 15 31  1  0

+ 16 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 23 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1936-15-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 41                          1 V2000

+    0.4915   -1.6085    0.0220 S   0  0  0

+    1.1785   -1.3904    1.2467 O   0  0  0

+    1.0796   -1.5613   -1.2707 O   0  0  0

+   -0.1363   -2.9899    0.1405 O   0  0  0

+   -0.8215   -0.4338   -0.0061 C   0  0  0

+   -0.5394    0.9364   -0.0133 C   0  0  0

+   -2.1186   -0.8554   -0.0266 C   0  0  0

+    0.8368    1.4324    0.0025 C   0  0  0

+   -1.6034    1.8704   -0.0359 C   0  0  0

+   -3.1670    0.0600   -0.0489 C   0  0  0

+    1.8860    0.5692    0.0239 N   0  0  0

+    1.0483    2.8135   -0.0054 C   0  0  0

+   -2.9273    1.4011   -0.0511 C   0  0  0

+   -1.3176    3.2480   -0.0432 C   0  0  0

+   -4.8290   -0.5246   -0.0749 S   0  0  0

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+    2.3139    3.3019    0.0089 O   0  0  0

+   -0.0337    3.6928   -0.0283 C   0  0  0

+   -5.5741    0.4615   -0.7761 O   0  0  0

+   -4.7493   -1.8992   -0.4258 O   0  0  0

+   -5.3451   -0.4925    1.3566 O   0  0  0

+    4.1506    0.1636    0.0606 C   0  0  0

+    5.4565    0.6602    0.0940 C   0  0  0

+    3.9364   -1.2124   -0.0610 C   0  0  0

+    6.5236   -0.2087    0.0017 C   0  0  0

+    5.0132   -2.0688   -0.1523 C   0  0  0

+    6.3037   -1.5691   -0.1238 C   0  0  0

+   -0.5639   -3.9308    0.0000 H   0  0  0

+   -2.3257   -1.8680    0.0000 H   0  0  0

+   -3.7155    2.0697    0.0000 H   0  0  0

+   -2.0940    3.9302    0.0000 H   0  0  0

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+    0.1457    4.7107    0.0000 H   0  0  0

+   -6.3767   -0.4283    0.0000 H   0  0  0

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+ 21 34  1  0

+ 23 35  1  0

+ 24 36  1  0

+ 25 37  1  0

+ 26 38  1  0

+ 27 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1937-37-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 79 84                          1 V2000

+    2.4288   -1.2601   -0.7157 N   0  0  0

+    2.8831    0.0186   -0.4454 C   0  0  0

+    4.2613    0.2662   -0.2840 C   0  0  0

+    1.9797    1.0822   -0.3348 C   0  0  0

+    4.7070    1.5831   -0.0075 C   0  0  0

+    5.2000   -0.7757   -0.3932 C   0  0  0

+    0.6473    0.8591   -0.4938 N   0  0  0

+    2.4451    2.3808   -0.0594 C   0  0  0

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+    6.0823    1.8334    0.1542 C   0  0  0

+    4.7915   -2.0404   -0.6576 O   0  0  0

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+   -0.1768    1.1791    0.4457 N   0  0  0

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+    7.4763   -1.4929   -0.3296 N   0  0  0

+   -1.5140    0.9553    0.2862 C   0  0  0

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+ 52 78  1  0

+ 52 79  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2045-52-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 42                          1 V2000

+    0.3377    0.1883   -0.4044 N   0  0  0

+    0.4011   -1.1823   -0.1434 C   0  0  0

+   -0.6534    0.7089   -1.3494 C   0  0  0

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+ 18 40  1  0

+ 19 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2216-51-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+   -0.6689    0.1080    0.4353 C   0  0  0

+    0.0693   -1.0700   -0.2037 C   0  0  0

+   -0.0873    1.4211   -0.0924 C   0  0  0

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+   -2.3307    0.2040   -1.4280 C   0  0  0

+    2.1376    0.3207   -0.3781 C   0  0  0

+    3.6242    0.3984   -0.0248 C   0  0  0

+    0.4055    0.1849    0.0000 H   0  0  0

+   -1.0051   -1.1468    0.0000 H   0  0  0

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+  1  2  1  0

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+ 11 29  1  0

+ 11 30  1  0

+ 11 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2390-59-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 76 78                          1 V2000

+   -0.0153    0.0076    0.0067 C   0  0  0

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+ 34 76  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2429-73-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 76 81                          1 V2000

+    5.3538   -1.9135    0.2485 O   0  0  0

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+ 52 76  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2429-82-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 63 67                          1 V2000

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+ 42 63  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2465-27-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 42                          1 V2000

+    0.0177   -1.6949   -0.2134 C   0  0  0

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+ 20 41  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2586-60-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 72 77                          1 V2000

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+ 48 72  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2610-05-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 88 93                          1 V2000

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+ 60 88  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2610-11-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 65 69                          1 V2000

+    2.1355   -2.3504   -0.6036 O   0  0  0

+    2.8048   -1.1769   -0.4930 C   0  0  0

+    4.2118   -1.1546   -0.5296 C   0  0  0

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+  -12.8001   -2.1190    0.0000 H   0  0  0

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+ 39 64  1  0

+ 44 65  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2611-82-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 52                          1 V2000

+    0.0745    0.8612   -0.6557 N   0  0  0

+   -0.9156    1.2920    0.0502 N   0  0  0

+    1.2361    1.5638   -0.6961 C   0  0  0

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+   -4.3307    3.8013    0.0000 H   0  0  0

+    1.8066   -3.8010    0.0000 H   0  0  0

+   -6.3309    2.7186    0.0000 H   0  0  0

+   -5.7460   -3.6717    0.0000 H   0  0  0

+    8.0083   -1.8968    0.0000 H   0  0  0

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+ 32 48  1  0

+ 35 49  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+298-59-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+    0.0204   -0.3965   -0.5479 C   0  0  0

+   -1.1965    0.4323   -0.2264 C   0  0  0

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+   -0.8751   -4.0769   -0.1215 C   0  0  0

+   -3.4289    1.9528    0.3635 C   0  0  0

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+ 17 35  1  0

+ 17 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3087-16-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 65 68                          1 V2000

+    1.3813   -0.0888    0.0362 C   0  0  0

+    0.1254    0.2581   -0.5148 C   0  0  0

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+    1.1654    1.1293   -2.4803 O   0  0  0

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+ 35 64  1  0

+ 38 65  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+314-13-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 86 91                          1 V2000

+   -9.7364   -2.6794   -1.0719 N   0  0  0

+  -10.1645   -1.4226   -0.6563 C   0  0  0

+   -9.2271   -0.4503   -0.2479 C   0  0  0

+  -11.5103   -1.1134   -0.6452 C   0  0  0

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+ 58 86  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+32780-64-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 49                          1 V2000

+    2.1392    0.2379   -0.7086 C   0  0  0

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+ 24 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3567-66-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 43                          1 V2000

+   -0.7745   -2.3106   -0.4579 O   0  0  0

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+ 28 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3717-88-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 57                          1 V2000

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+ 28 53  1  0

+ 29 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3761-53-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 47                          1 V2000

+   -1.6368   -0.6580   -0.4269 N   0  0  0

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+ 29 45  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4080-31-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 32                          1 V2000

+   -0.7543   -1.4578    0.0374 C   0  0  0

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+ 14 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4213-45-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 60                          1 V2000

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+ 28 58  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4335-09-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 78 83                          1 V2000

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+ 54 78  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+477-73-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 46                          1 V2000

+   -4.7936    0.2971   -0.0039 N   0  0  0

+   -3.5756   -0.3634   -0.0032 C   0  0  0

+   -2.4020    0.3732   -0.0022 C   0  0  0

+   -3.5527   -1.7660    0.0022 C   0  0  0

+   -1.1796   -0.2840   -0.0015 C   0  0  0

+   -4.8545   -2.5251    0.0071 C   0  0  0

+   -2.3843   -2.4527    0.0026 C   0  0  0

+   -0.0003    0.4168   -0.0010 N   0  3  0

+   -1.1556   -1.7494   -0.0020 C   0  0  0

+    1.1783   -0.2858   -0.0009 C   0  0  0

+    0.0006    1.8129    0.0000 C   0  0  0

+   -0.0023   -2.4039   -0.0019 N   0  0  0

+    1.1522   -1.7508   -0.0014 C   0  0  0

+    2.4015    0.3698    0.0000 C   0  0  0

+    0.0035    2.5087    1.2031 C   0  0  0

+    0.0045    2.5106   -1.2025 C   0  0  0

+    2.3798   -2.4558   -0.0008 C   0  0  0

+    3.5741   -0.3682    0.0005 C   0  0  0

+    0.0049    3.8896    1.2001 C   0  0  0

+    0.0060    3.8911   -1.1975 C   0  0  0

+    3.5492   -1.7707    0.0001 C   0  0  0

+    4.7930    0.2907    0.0009 N   0  0  0

+    0.0035    4.5802    0.0020 C   0  0  0

+    4.8500   -2.5317    0.0012 C   0  0  0

+   -4.8213    1.3359    0.0000 H   0  0  0

+   -5.6794   -0.2463    0.0000 H   0  0  0

+   -2.4369    1.4118    0.0000 H   0  0  0

+   -5.3780   -1.6274    0.0000 H   0  0  0

+   -5.7522   -3.0486    0.0000 H   0  0  0

+   -4.3310   -3.4228    0.0000 H   0  0  0

+   -2.3903   -3.4919    0.0000 H   0  0  0

+    2.4377    1.4083    0.0000 H   0  0  0

+    1.0427    2.5060    0.0000 H   0  0  0

+    1.0437    2.5071    0.0000 H   0  0  0

+    2.3843   -3.4950    0.0000 H   0  0  0

+    1.0441    3.8901    0.0000 H   0  0  0

+    1.0452    3.8924    0.0000 H   0  0  0

+    5.6780   -0.2539    0.0000 H   0  0  0

+    4.8221    1.3295    0.0000 H   0  0  0

+    0.0006    5.6194    0.0000 H   0  0  0

+    4.3253   -3.4287    0.0000 H   0  0  0

+    5.7470   -3.0564    0.0000 H   0  0  0

+    5.3747   -1.6347    0.0000 H   0  0  0

+  2  1  1  0

+  3  2  2  0

+  4  2  1  0

+  5  3  1  0

+  6  4  1  0

+  7  4  2  0

+  8  5  2  0

+  9  5  1  0

+ 10  8  1  0

+ 11  8  1  0

+ 12  9  2  0

+ 13 10  2  0

+ 14 10  1  0

+ 15 11  2  0

+ 16 11  1  0

+ 17 13  1  0

+ 18 14  2  0

+ 19 15  1  0

+ 20 16  2  0

+ 21 17  2  0

+ 22 18  1  0

+ 23 19  2  0

+ 24 21  1  0

+  7  9  1  0

+ 12 13  1  0

+ 18 21  1  0

+ 20 23  1  0

+  1 25  1  0

+  1 26  1  0

+  3 27  1  0

+  6 28  1  0

+  6 29  1  0

+  6 30  1  0

+  7 31  1  0

+ 14 32  1  0

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+ 17 35  1  0

+ 19 36  1  0

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+ 22 38  1  0

+ 22 39  1  0

+ 23 40  1  0

+ 24 41  1  0

+ 24 42  1  0

+ 24 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5407-04-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+   -1.1802   -0.6521    0.1615 C   0  0  0

+   -2.3254    0.0868   -0.3867 N   0  0  0

+    0.1167    0.0723   -0.2048 C   0  0  0

+   -3.5318   -0.6576   -0.0012 C   0  0  0

+   -2.3776    1.3719    0.3232 C   0  0  0

+    1.3094   -0.6973    0.3661 C   0  0  0

+    2.8377    0.1564   -0.0656 Cl  0  0  0

+   -1.8943   -1.4407    0.0000 H   0  0  0

+   -0.5177   -1.4845    0.0000 H   0  0  0

+    0.8308    0.8609    0.0000 H   0  0  0

+   -0.5458    0.9048    0.0000 H   0  0  0

+   -4.0905    0.2478    0.0000 H   0  0  0

+   -4.4372   -1.2163    0.0000 H   0  0  0

+   -2.9731   -1.5630    0.0000 H   0  0  0

+   -1.3146    1.4151    0.0000 H   0  0  0

+   -2.4208    2.4349    0.0000 H   0  0  0

+   -3.4406    1.3287    0.0000 H   0  0  0

+    0.5953   -1.4859    0.0000 H   0  0  0

+    1.9719   -1.5297    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  2  1  0

+  5  2  1  0

+  6  3  1  0

+  7  6  1  0

+  1  8  1  0

+  1  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  6 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+569-61-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 41                          1 V2000

+    0.0000   -0.0241   -0.0048 C   0  0  0

+   -1.2723    0.7110    0.0012 C   0  0  0

+    1.2729    0.7102   -0.0068 C   0  0  0

+   -0.0004   -1.4320   -0.0029 C   0  0  0

+   -1.9006    1.0183    1.2157 C   0  0  0

+   -1.8582    1.1121   -1.2075 C   0  0  0

+    1.9081    1.0122   -1.2190 C   0  0  0

+    1.8523    1.1157    1.2035 C   0  0  0

+    1.2154   -2.1376    0.1387 C   0  0  0

+   -1.2174   -2.1372   -0.1368 C   0  0  0

+   -3.0827    1.7020    1.2166 C   0  0  0

+   -3.0401    1.7953   -1.1971 C   0  0  0

+    3.0906    1.6952   -1.2161 C   0  0  0

+    3.0347    1.7982    1.1970 C   0  0  0

+    1.2173   -3.4911    0.1408 C   0  0  0

+   -1.2202   -3.4907   -0.1353 C   0  0  0

+   -3.6641    2.0941    0.0127 C   0  0  0

+    3.6656    2.0917   -0.0106 C   0  0  0

+   -0.0013   -4.2004    0.0008 C   0  0  0

+   -4.8673    2.7893    0.0185 N   0  0  0

+    4.8692    2.7861   -0.0124 N   0  0  0

+   -0.0017   -5.5263    0.0022 N   0  0  0

+   -2.3821    0.1147    0.0000 H   0  0  0

+   -1.3124    1.9784    0.0000 H   0  0  0

+    2.3844    0.1058    0.0000 H   0  0  0

+    1.3023    1.9793    0.0000 H   0  0  0

+    2.1023   -1.6260    0.0000 H   0  0  0

+   -2.1040   -1.6250    0.0000 H   0  0  0

+   -3.6256    0.8339    0.0000 H   0  0  0

+   -2.5624    2.7009    0.0000 H   0  0  0

+    3.6377    0.8297    0.0000 H   0  0  0

+    2.5624    2.7066    0.0000 H   0  0  0

+    2.1053   -4.0009    0.0000 H   0  0  0

+   -2.1084   -4.0001    0.0000 H   0  0  0

+   -4.8670    3.8132    0.0000 H   0  0  0

+   -5.7542    2.2776    0.0000 H   0  0  0

+    5.7558    2.2739    0.0000 H   0  0  0

+    4.8695    3.8100    0.0000 H   0  0  0

+   -0.0020   -6.5502    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  2  0

+  5  2  2  0

+  6  2  1  0

+  7  3  2  0

+  8  3  1  0

+  9  4  1  0

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+ 11  5  1  0

+ 12  6  2  0

+ 13  7  1  0

+ 14  8  2  0

+ 15  9  2  0

+ 16 10  2  0

+ 17 11  2  0

+ 18 13  2  0

+ 19 15  1  0

+ 20 17  1  0

+ 21 18  1  0

+ 22 19  2  0

+ 12 17  1  0

+ 14 18  1  0

+ 16 19  1  0

+  5 23  1  0

+  6 24  1  0

+  7 25  1  0

+  8 26  1  0

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+ 16 34  1  0

+ 20 35  1  0

+ 20 36  1  0

+ 21 37  1  0

+ 21 38  1  0

+ 22 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+573-58-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 70 75                          1 V2000

+    9.7081   -2.0036    0.6882 S   0  0  0

+   10.5068   -1.6452    1.8075 O   0  0  0

+   10.1848   -2.6263   -0.4968 O   0  0  0

+    8.6240   -2.9235    1.2315 O   0  0  0

+    8.9226   -0.5158    0.1646 C   0  0  0

+    9.7035    0.5807   -0.2510 C   0  0  0

+    7.5692   -0.4331    0.1581 C   0  0  0

+    9.0702    1.7762   -0.6718 C   0  0  0

+   11.1058    0.5084   -0.2559 C   0  0  0

+    6.9180    0.7444   -0.2559 C   0  0  0

+    7.6617    1.8538   -0.6683 C   0  0  0

+    9.8551    2.8645   -1.0850 C   0  0  0

+   11.8363    1.5836   -0.6631 C   0  0  0

+    5.5585    0.8031   -0.2541 N   0  0  0

+    7.0228    3.0135   -1.0754 N   0  0  0

+   11.2131    2.7585   -1.0766 C   0  0  0

+    4.8693   -0.2189    0.1264 N   0  0  0

+    3.5054   -0.1601    0.1283 C   0  0  0

+    2.7573   -1.2680    0.5408 C   0  0  0

+    2.8544    1.0102   -0.2769 C   0  0  0

+    1.3825   -1.2043    0.5415 C   0  0  0

+    1.4902    1.0705   -0.2751 C   0  0  0

+    0.7396   -0.0348    0.1308 C   0  0  0

+   -0.7397    0.0352    0.1306 C   0  0  0

+   -1.3827    1.2044    0.5419 C   0  0  0

+   -1.4899   -1.0662   -0.2863 C   0  0  0

+   -2.7575    1.2682    0.5408 C   0  0  0

+   -2.8542   -1.0059   -0.2885 C   0  0  0

+   -3.5055    0.1605    0.1273 C   0  0  0

+   -4.8694    0.2193    0.1251 N   0  0  0

+   -5.5584   -0.8024   -0.2562 N   0  0  0

+   -6.9180   -0.7438   -0.2584 C   0  0  0

+   -7.6613   -1.8525   -0.6722 C   0  0  0

+   -7.5694    0.4318    0.1618 C   0  0  0

+   -7.0222   -3.0117   -1.0804 N   0  0  0

+   -9.0703   -1.7776   -0.6688 C   0  0  0

+   -8.9226    0.5141    0.1689 C   0  0  0

+   -9.7035   -0.5827   -0.2471 C   0  0  0

+   -9.8551   -2.8677   -1.0771 C   0  0  0

+   -9.7084    1.9989    0.7003 S   0  0  0

+  -11.1059   -0.5126   -0.2458 C   0  0  0

+  -11.2133   -2.7640   -1.0629 C   0  0  0

+  -10.4587    2.4592   -0.4152 O   0  0  0

+  -10.2387    1.7157    1.9878 O   0  0  0

+   -8.6175    3.0370    0.9216 O   0  0  0

+  -11.8366   -1.5895   -0.6484 C   0  0  0

+    7.8545   -3.5764    0.0000 H   0  0  0

+    7.0303   -1.2863    0.0000 H   0  0  0

+   11.5550   -0.3953    0.0000 H   0  0  0

+    9.4307    3.7801    0.0000 H   0  0  0

+   12.8440    1.5286    0.0000 H   0  0  0

+    7.5448    3.8772    0.0000 H   0  0  0

+    6.0138    3.0337    0.0000 H   0  0  0

+   11.7666    3.6024    0.0000 H   0  0  0

+    3.2101   -2.1699    0.0000 H   0  0  0

+    3.3850    1.8686    0.0000 H   0  0  0

+    0.8488   -2.0608    0.0000 H   0  0  0

+    1.0376    1.9725    0.0000 H   0  0  0

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+   -1.0380   -1.9685    0.0000 H   0  0  0

+   -3.2103    2.1701    0.0000 H   0  0  0

+   -3.3841   -1.8647    0.0000 H   0  0  0

+   -7.0310    1.2853    0.0000 H   0  0  0

+   -7.5439   -3.8755    0.0000 H   0  0  0

+   -6.0132   -3.0316    0.0000 H   0  0  0

+   -9.4295   -3.7828    0.0000 H   0  0  0

+  -11.5560    0.3906    0.0000 H   0  0  0

+  -11.7660   -3.6084    0.0000 H   0  0  0

+   -7.8864    3.7327    0.0000 H   0  0  0

+  -12.8443   -1.5349    0.0000 H   0  0  0

+  2  1  2  0

+  3  1  2  0

+  4  1  1  0

+  5  1  1  0

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+ 10 11  1  0

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+ 22 23  1  0

+ 28 29  1  0

+ 37 38  1  0

+ 42 46  1  0

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+ 34 63  1  0

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+ 35 65  1  0

+ 39 66  1  0

+ 41 67  1  0

+ 42 68  1  0

+ 45 69  1  0

+ 46 70  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+58-33-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 42                          1 V2000

+   -0.1366   -0.1580   -0.5736 N   0  0  0

+    0.9899   -0.9744   -0.4765 C   0  0  0

+   -0.0824    1.2291   -0.4388 C   0  0  0

+   -1.4345   -0.7851   -0.8349 C   0  0  0

+    2.1021   -0.5982    0.2669 C   0  0  0

+    0.9878   -2.1932   -1.1457 C   0  0  0

+    0.9090    1.8515    0.3095 C   0  0  0

+   -1.0518    1.9977   -1.0744 C   0  0  0

+   -2.2089   -0.9205    0.4777 C   0  0  0

+    2.1596    0.9305    1.1323 S   0  0  0

+    3.2017   -1.4483    0.3329 C   0  0  0

+    2.0852   -3.0308   -1.0740 C   0  0  0

+    0.9188    3.2394    0.4144 C   0  0  0

+   -1.0328    3.3751   -0.9650 C   0  0  0

+   -3.5615   -1.4211    0.1988 N   0  0  0

+   -1.4821   -1.9016    1.3997 C   0  0  0

+    3.1916   -2.6577   -0.3353 C   0  0  0

+   -0.0479    3.9953   -0.2197 C   0  0  0

+   -4.2978   -1.3781    1.4692 C   0  0  0

+   -4.1987   -0.4418   -0.6917 C   0  0  0

+   -1.6704   -1.6786    0.0000 H   0  0  0

+   -0.7215   -1.3729    0.0000 H   0  0  0

+    0.1592   -2.6023    0.0000 H   0  0  0

+   -1.8866    1.6013    0.0000 H   0  0  0

+   -2.4498   -0.0284    0.0000 H   0  0  0

+    4.0329   -1.0445    0.0000 H   0  0  0

+    1.9349   -3.9426    0.0000 H   0  0  0

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+   -2.2246   -2.4517    0.0000 H   0  0  0

+   -0.9320   -2.6441    0.0000 H   0  0  0

+   -0.7396   -1.3515    0.0000 H   0  0  0

+    3.9400   -3.1999    0.0000 H   0  0  0

+   -0.0010    4.9182    0.0000 H   0  0  0

+   -4.2439   -0.4556    0.0000 H   0  0  0

+   -5.2203   -1.3242    0.0000 H   0  0  0

+   -4.3517   -2.3006    0.0000 H   0  0  0

+   -3.4241    0.0622    0.0000 H   0  0  0

+   -4.7027    0.3328    0.0000 H   0  0  0

+   -4.9733   -0.9458    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

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+  5 10  1  0

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+  4 21  1  0

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+ 17 33  1  0

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+ 19 35  1  0

+ 19 36  1  0

+ 19 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+ 20 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+59-02-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 81 82                          1 V2000

+   -4.8146   -0.1211    0.3213 C   0  0  0

+   -5.8899    0.6508   -0.0735 C   0  0  0

+   -3.6017    0.3837    0.6521 O   0  0  0

+   -4.9641   -1.5076    0.3975 C   0  0  0

+   -5.7923    2.1532   -0.1931 C   0  0  0

+   -7.1026    0.0529   -0.3782 C   0  0  0

+   -3.3882    1.6331    0.0128 C   0  0  0

+   -6.1679   -2.1024    0.0909 C   0  0  0

+   -3.7962   -2.3616    0.8190 C   0  0  0

+   -4.4819    2.6142    0.4557 C   0  0  0

+   -7.2470   -1.3219   -0.2975 C   0  0  0

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+ 31 80  1  0

+ 31 81  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+590-46-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+   -0.0242   -0.6129    0.7369 C   0  0  0

+   -1.1747   -0.0833   -0.0073 N   0  3  0

+    1.2473   -0.0251    0.1812 C   0  0  0

+   -0.8771   -0.1002   -1.4458 C   0  0  0

+   -2.3552   -0.9163    0.2583 C   0  0  0

+   -1.4422    1.2961    0.4212 C   0  0  0

+    1.3170    1.1599   -0.0441 O   0  0  0

+    2.3023   -0.8180   -0.0635 O   0  0  0

+   -0.6364   -1.3907    0.0000 H   0  0  0

+    0.5893   -1.3897    0.0000 H   0  0  0

+   -0.9332   -1.0884    0.0000 H   0  0  0

+    0.1111   -0.1563    0.0000 H   0  0  0

+   -0.8210    0.8880    0.0000 H   0  0  0

+   -2.9259   -0.1076    0.0000 H   0  0  0

+   -3.1639   -1.4870    0.0000 H   0  0  0

+   -1.7845   -1.7250    0.0000 H   0  0  0

+   -0.4705    1.4845    0.0000 H   0  0  0

+   -1.6306    2.2678    0.0000 H   0  0  0

+   -2.4139    1.1077    0.0000 H   0  0  0

+    3.0935   -1.4127    0.0000 H   0  0  0

+  2  1  1  0

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+  5 15  1  0

+  5 16  1  0

+  6 17  1  0

+  6 18  1  0

+  6 19  1  0

+  8 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+593-56-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+   -0.0865   -0.5311    0.0000 O   0  0  0

+   -1.1962    0.3692    0.0000 C   0  0  0

+    1.1243    0.2901    0.0000 N   0  0  0

+   -0.5129    1.2114    0.0000 H   0  0  0

+   -2.0384    1.0525    0.0000 H   0  0  0

+   -1.8795   -0.4730    0.0000 H   0  0  0

+    2.1002   -0.1828    0.0000 H   0  0  0

+    1.0459    1.3718    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+61-73-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 40                          1 V2000

+   -5.1068    0.5051   -0.0015 N   0  0  0

+   -6.2426   -0.4202   -0.0014 C   0  0  0

+   -5.3403    1.9514    0.0049 C   0  0  0

+   -3.8111    0.0122   -0.0017 C   0  0  0

+   -2.7367    0.8949   -0.0018 C   0  0  0

+   -3.5932   -1.3738    0.0039 C   0  0  0

+   -1.4647    0.3842   -0.0016 C   0  0  0

+   -2.3524   -1.9141    0.0043 C   0  0  0

+   -1.2099   -1.0692   -0.0014 C   0  0  0

+    0.0000    1.3956   -0.0011 S   0  3  0

+    0.0001   -1.5723   -0.0013 N   0  0  0

+    1.4647    0.3844   -0.0004 C   0  0  0

+    1.2099   -1.0693   -0.0009 C   0  0  0

+    2.7367    0.8950    0.0000 C   0  0  0

+    2.3525   -1.9143   -0.0009 C   0  0  0

+    3.8111    0.0121    0.0005 C   0  0  0

+    3.5932   -1.3739   -0.0007 C   0  0  0

+    5.1067    0.5050    0.0010 N   0  0  0

+    6.2425   -0.4204    0.0015 C   0  0  0

+    5.3403    1.9513    0.0009 C   0  0  0

+   -6.9072    0.3956    0.0000 H   0  0  0

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+   -4.4258   -2.0173    0.0000 H   0  0  0

+   -2.2337   -2.9597    0.0000 H   0  0  0

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+    2.2339   -2.9599    0.0000 H   0  0  0

+    4.4258   -2.0174    0.0000 H   0  0  0

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+ 19 35  1  0

+ 20 36  1  0

+ 20 37  1  0

+ 20 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63-92-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 44                          1 V2000

+    0.8934   -1.3909    0.4666 C   0  0  0

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+    0.1967    2.7019    0.9664 C   0  0  0

+    3.6150    0.5746   -0.5735 C   0  0  0

+   -1.7767    0.9752    0.5299 O   0  0  0

+    5.2202    1.3230   -0.2358 Cl  0  0  0

+   -3.0614    0.6495    0.2291 C   0  0  0

+   -4.0755    1.5782    0.4146 C   0  0  0

+   -3.3603   -0.6100   -0.2693 C   0  0  0

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+   -4.9135   -1.9123    0.0000 H   0  0  0

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+  1  2  1  0

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+ 17 39  1  0

+ 18 40  1  0

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+ 20 42  1  0

+ 21 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+632-99-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 44                          1 V2000

+    0.1949   -0.0537   -0.0978 C   0  0  0

+   -1.2444    0.2244   -0.1990 C   0  0  0

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+ 21 38  1  0

+ 21 39  1  0

+ 22 40  1  0

+ 22 41  1  0

+ 23 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+633-96-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 37                          1 V2000

+    1.3955    0.2087   -0.3181 N   0  0  0

+    0.5397    0.8481    0.4049 N   0  0  0

+    2.7193    0.4992   -0.2202 C   0  0  0

+   -0.7917    0.5560    0.3065 C   0  0  0

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+    2.2730    2.8294   -0.4428 O   0  0  0

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+   -3.0638    0.9462    0.9833 C   0  0  0

+   -2.5753   -0.7204   -0.6746 C   0  0  0

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+    2.3382   -2.1663    0.0000 H   0  0  0

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+    4.0057   -3.8581    0.0000 H   0  0  0

+    6.3309   -3.2794    0.0000 H   0  0  0

+   -6.3476    1.1780    0.0000 H   0  0  0

+  2  1  2  0

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+ 19 34  1  0

+ 23 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+65-61-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 41                          1 V2000

+   -1.1602    0.1976   -0.0063 C   0  0  0

+   -1.1968   -1.2686   -0.0031 C   0  0  0

+   -0.0001    0.8483   -0.0061 N   0  0  0

+   -2.3806    0.9004   -0.0036 C   0  0  0

+   -0.0002   -1.9885    0.0001 C   0  0  0

+   -2.4440   -1.9271   -0.0029 C   0  0  0

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+   -3.5888   -1.2001   -0.0056 C   0  0  0

+    2.3803    0.9003   -0.0025 C   0  0  0

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+    2.4438   -1.9269    0.0037 C   0  0  0

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+   -6.0404    0.1749    0.0104 C   0  0  0

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+    3.5889   -1.1998    0.0041 C   0  0  0

+    4.7691    0.9025    0.0017 N   0  0  0

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+    4.7636    2.3675   -0.0015 C   0  0  0

+   -2.3860    1.9518    0.0000 H   0  0  0

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+  1  2  1  0

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+ 20 37  1  0

+ 20 38  1  0

+ 20 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67-03-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+    0.6718    0.3022    1.4892 C   0  0  0

+   -0.4481    0.4812    0.5618 N   0  3  0

+    1.9059   -0.0877    0.7173 C   0  0  0

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+   -3.7925   -0.9436   -0.4207 C   0  0  0

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+ 17 34  1  0

+ 18 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+69-05-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 60                          1 V2000

+   -0.2892   -1.4835    0.2564 N   0  0  0

+    0.3398   -1.6216   -1.0639 C   0  0  0

+   -1.0928   -0.3638    0.1975 C   0  0  0

+    1.5844   -2.5037   -0.9461 C   0  0  0

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+   -3.1123   -1.7378    0.2677 C   0  0  0

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+ 28 56  1  0

+ 28 57  1  0

+ 28 58  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6959-47-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.2911    0.0083   -0.9960 C   0  0  0

+   -2.4370   -0.0217    0.3957 Cl  0  0  0

+    0.1251   -0.0064   -0.4810 C   0  0  0

+    0.7645   -1.2140   -0.2754 C   0  0  0

+    0.7417    1.1336   -0.2369 N   0  0  0

+    2.0678   -1.2166    0.1983 C   0  0  0

+    1.9803    1.1692    0.2139 C   0  0  0

+    2.6813    0.0012    0.4484 C   0  0  0

+   -0.7929    0.8749    0.0000 H   0  0  0

+   -1.8029    0.8669    0.0000 H   0  0  0

+    0.2481   -2.0698    0.0000 H   0  0  0

+    2.5912   -2.0682    0.0000 H   0  0  0

+    2.4602    2.0460    0.0000 H   0  0  0

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+  1 10  1  0

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+  6 12  1  0

+  7 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6959-48-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+    0.0886   -0.0400   -0.4907 C   0  0  0

+    0.7240   -1.2462   -0.2397 C   0  0  0

+    0.7737    1.1405   -0.2718 C   0  0  0

+   -1.3289   -0.0161   -1.0016 C   0  0  0

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+    2.0159    1.1274    0.1700 N   0  0  0

+   -2.4701    0.0229    0.3937 Cl  0  0  0

+    2.6514   -0.0010    0.4194 C   0  0  0

+    0.2153   -2.1087    0.0000 H   0  0  0

+    0.2786    2.0109    0.0000 H   0  0  0

+   -1.8540   -0.8687    0.0000 H   0  0  0

+   -0.8480   -0.8944    0.0000 H   0  0  0

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+  1  2  2  0

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+  3 10  1  0

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+  4 12  1  0

+  5 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+72-57-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 86 91                          1 V2000

+    6.7016   -1.8041    0.1564 O   0  0  0

+    7.4958   -0.7228   -0.0369 C   0  0  0

+    8.8949   -0.8549   -0.0080 C   0  0  0

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+    7.0269    3.2310   -0.7704 S   0  0  0

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+    3.4926    0.2164    0.5442 C   0  0  0

+    7.9492    3.9369   -1.5891 O   0  0  0

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+   -6.9211   -0.5236    0.1908 C   0  0  0

+   -7.5688   -1.6298   -0.3916 C   0  0  0

+   -7.6601    0.5831    0.6142 C   0  0  0

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+   -7.0379    1.6465    1.1796 O   0  0  0

+   -9.0557    0.5830    0.4475 C   0  0  0

+   -7.3245   -3.5814   -2.0089 O   0  0  0

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+   -6.6847   -4.0576    0.1990 O   0  0  0

+   -9.6888   -0.5373   -0.1458 C   0  0  0

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+  -11.0829   -0.5342   -0.3103 C   0  0  0

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+  -11.2070    1.6449    0.6821 C   0  0  0

+  -11.8156    0.5418    0.0940 C   0  0  0

+  -13.5644    0.5290   -0.1205 S   0  0  0

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+ 53 85  1  0

+ 58 86  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+81-88-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 64 67                          1 V2000

+   -0.1218    2.7856    1.6564 C   0  0  0

+   -0.0974    1.5964    1.9024 O   0  0  0

+   -0.1540    3.6810    2.6624 O   0  0  0

+   -0.1101    3.2503    0.2537 C   0  0  0

+   -0.0706    2.3170   -0.8028 C   0  0  0

+   -0.1439    4.6120   -0.0335 C   0  0  0

+   -0.0397    0.8717   -0.5155 C   0  0  0

+   -0.0605    2.7715   -2.1224 C   0  0  0

+   -0.1333    5.0422   -1.3475 C   0  0  0

+    1.1904    0.1870   -0.3544 C   0  0  0

+   -1.2396    0.1284   -0.3867 C   0  0  0

+   -0.0892    4.1270   -2.3854 C   0  0  0

+    1.1828   -1.1983   -0.0792 C   0  0  0

+    2.4104    0.8751   -0.4667 C   0  0  0

+   -1.1729   -1.2549   -0.1107 C   0  0  0

+   -2.4877    0.7572   -0.5320 C   0  0  0

+    0.0188   -1.8706    0.0301 O   0  3  0

+    2.3886   -1.8644    0.0777 C   0  0  0

+    3.5839    0.2043   -0.3099 C   0  0  0

+   -2.3490   -1.9783    0.0145 C   0  0  0

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+    5.7351   -1.4095    1.1536 C   0  0  0

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+   -5.3103   -3.1786    0.0000 H   0  0  0

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+    5.2713   -1.6322    0.0000 H   0  0  0

+   -6.0242   -4.4361    0.0000 H   0  0  0

+   -4.8259   -5.2372    0.0000 H   0  0  0

+   -4.0248   -4.0389    0.0000 H   0  0  0

+   -4.4105   -0.7757    0.0000 H   0  0  0

+   -5.4421    0.2309    0.0000 H   0  0  0

+   -6.4487   -0.8007    0.0000 H   0  0  0

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+ 33 62  1  0

+ 33 63  1  0

+ 33 64  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+86-40-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -1.1928    0.3444   -0.0038 C   0  0  0

+   -1.2082   -1.0721   -0.0024 C   0  0  0

+    0.0001    1.0246   -0.0027 N   0  3  0

+   -2.3959    1.0388   -0.0004 C   0  0  0

+    0.0002   -1.7823    0.0001 C   0  0  0

+   -2.4402   -1.7581   -0.0030 C   0  0  0

+    1.1927    0.3445   -0.0012 C   0  0  0

+    0.0001    2.4896   -0.0037 C   0  0  0

+   -3.5940    0.3425    0.0042 C   0  0  0

+    1.2081   -1.0722    0.0011 C   0  0  0

+   -3.6046   -1.0586   -0.0050 C   0  0  0

+    2.3958    1.0389   -0.0006 C   0  0  0

+   -4.7938    1.0389    0.0081 N   0  0  0

+    2.4403   -1.7582    0.0031 C   0  0  0

+    3.5939    0.3425    0.0005 C   0  0  0

+    3.6046   -1.0586    0.0035 C   0  0  0

+    4.7937    1.0389    0.0011 N   0  0  0

+   -2.3975    2.0806    0.0000 H   0  0  0

+    0.0003   -2.8241    0.0000 H   0  0  0

+   -2.4573   -2.7998    0.0000 H   0  0  0

+    1.0419    2.4896    0.0000 H   0  0  0

+    0.0001    3.5314    0.0000 H   0  0  0

+   -1.0417    2.4896    0.0000 H   0  0  0

+   -4.5133   -1.5682    0.0000 H   0  0  0

+    2.3974    2.0807    0.0000 H   0  0  0

+   -4.7914    2.0807    0.0000 H   0  0  0

+   -5.6973    0.5201    0.0000 H   0  0  0

+    2.4575   -2.7999    0.0000 H   0  0  0

+    4.5133   -1.5682    0.0000 H   0  0  0

+    5.6972    0.5201    0.0000 H   0  0  0

+    4.7913    2.0807    0.0000 H   0  0  0

+  1  2  2  0

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+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+92-31-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 37                          1 V2000

+    4.8296    0.2213    0.0017 N   0  0  0

+    5.8708   -0.8093    0.0019 C   0  0  0

+    5.2014    1.6383   -0.0049 C   0  0  0

+    3.4924   -0.1445    0.0019 C   0  0  0

+    2.5081    0.8378    0.0017 C   0  0  0

+    3.1419   -1.5030   -0.0035 C   0  0  0

+    1.1928    0.4521    0.0015 C   0  0  0

+    1.8547   -1.9211   -0.0040 C   0  0  0

+    0.7990   -0.9700    0.0015 C   0  0  0

+   -0.1676    1.5999    0.0007 S   0  3  0

+   -0.4539   -1.3541    0.0013 N   0  0  0

+   -1.7230    0.7347    0.0001 C   0  0  0

+   -1.6095   -0.7368    0.0008 C   0  0  0

+   -2.9399    1.3656   -0.0006 C   0  0  0

+   -2.8283   -1.4677    0.0008 C   0  0  0

+   -4.0943    0.5904   -0.0011 C   0  0  0

+   -4.0111   -0.8102    0.0004 C   0  0  0

+   -5.3364    1.2059   -0.0017 N   0  0  0

+   -5.2868   -1.6125   -0.0001 C   0  0  0

+    5.1306   -1.5571    0.0000 H   0  0  0

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+    5.4685    2.6561    0.0000 H   0  0  0

+    4.1836    1.9054    0.0000 H   0  0  0

+    2.7680    1.8574    0.0000 H   0  0  0

+    3.9085   -2.2238    0.0000 H   0  0  0

+    1.6357   -2.9503    0.0000 H   0  0  0

+   -2.9993    2.4162    0.0000 H   0  0  0

+   -2.8110   -2.5198    0.0000 H   0  0  0

+   -5.4032    2.2560    0.0000 H   0  0  0

+   -6.2124    0.6230    0.0000 H   0  0  0

+   -5.8470   -0.7218    0.0000 H   0  0  0

+   -6.1775   -2.1727    0.0000 H   0  0  0

+   -4.7266   -2.5032    0.0000 H   0  0  0

+  2  1  1  0

+  3  1  1  0

+  4  1  1  0

+  5  4  2  0

+  6  4  1  0

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+ 15 30  1  0

+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+ 19 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+108-80-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    0.6579   -1.1763   -0.0019 C   0  0  0

+   -0.6897   -1.1579   -0.0012 N   0  0  0

+    1.3476   -0.0183   -0.0012 N   0  0  0

+    1.2511   -2.2368    0.0020 O   0  0  0

+   -1.3476    0.0183    0.0001 C   0  0  0

+    0.6897    1.1579    0.0001 C   0  0  0

+   -0.6579    1.1763    0.0008 N   0  0  0

+   -2.5627    0.0349    0.0003 O   0  0  0

+    1.3115    2.2019    0.0003 O   0  0  0

+   -1.2070   -2.0263    0.0000 H   0  0  0

+    2.3583   -0.0320    0.0000 H   0  0  0

+   -1.1513    2.0585    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  5  8  2  0

+  6  9  2  0

+  6  7  1  0

+  2 10  1  0

+  3 11  1  0

+  7 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1127-45-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 20                          1 V2000

+   -0.0116    0.1118   -0.0021 C   0  0  0

+    0.0089   -1.3045   -0.0011 C   0  0  0

+    1.2116    0.8145   -0.0011 C   0  0  0

+   -1.1801    0.7607    0.0014 N   0  3  0

+    1.2396   -1.9814    0.0014 C   0  0  0

+   -1.2121   -2.0044   -0.0021 C   0  0  0

+    2.3886    0.1216    0.0009 C   0  0  0

+    1.2188    2.1728   -0.0026 O   0  0  0

+   -2.3204    0.1114    0.0060 C   0  0  0

+   -1.1877    2.1767    0.0008 O   0  5  0

+    2.4012   -1.2707    0.0028 C   0  0  0

+   -2.3706   -1.2803   -0.0040 C   0  0  0

+    1.2637   -3.0254    0.0000 H   0  0  0

+   -1.2320   -3.0485    0.0000 H   0  0  0

+    3.2928    0.6440    0.0000 H   0  0  0

+    1.2243    3.2171    0.0000 H   0  0  0

+   -3.2136    0.6524    0.0000 H   0  0  0

+    3.3144   -1.7771    0.0000 H   0  0  0

+   -3.2929   -1.7700    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  2  0

+  3  8  1  0

+  4  9  1  0

+  4 10  1  0

+  5 11  2  0

+  6 12  1  0

+  7 11  1  0

+  9 12  2  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+115-02-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    0.4887   -0.6993    0.4485 O   0  0  0

+   -0.6043    0.1297    0.0484 C   0  0  0

+    1.6214   -0.0523    0.0910 C   0  0  0

+   -1.9231   -0.5480    0.4259 C   0  0  1

+    2.8699   -0.6273    0.3574 C   0  0  0

+    1.5552    1.0304   -0.4625 O   0  0  0

+   -3.0759    0.3262    0.0040 C   0  0  0

+   -2.0187   -1.8464   -0.2545 N   0  0  0

+    3.9167   -0.0293    0.0270 N   0  3  0

+   -3.5657    1.2458    0.8503 O   0  0  0

+   -3.5592    0.1995   -1.0961 O   0  0  0

+    4.8579    0.5084   -0.2701 N   0  5  0

+    0.0948    0.8114    0.0000 H   0  0  0

+   -1.1746    0.9223    0.0000 H   0  0  0

+   -2.8130   -0.9499    0.0000 H   0  0  0

+    2.9126   -1.6028    0.0000 H   0  0  0

+   -2.8979   -2.2712    0.0000 H   0  0  0

+   -1.2112   -2.3954    0.0000 H   0  0  0

+   -4.0247    2.1076    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  1  0

+  5  9  2  0

+  7 10  1  0

+  7 11  2  0

+  9 12  2  0

+  2 13  1  0

+  2 14  1  0

+  4 15  1  0

+  5 16  1  0

+  8 17  1  0

+  8 18  1  0

+ 10 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+115-28-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -0.2573   -1.1416    0.0120 C   0  0  1

+    0.6773   -0.8220   -1.1974 C   0  0  0

+    0.1008    0.0505    0.9726 C   0  0  0

+   -1.6400   -0.6858   -0.4686 C   0  0  0

+   -0.1348   -2.8028    0.7021 Cl  0  0  0

+    0.6698    0.7245   -1.2690 C   0  0  0

+    2.0728   -1.3041   -0.8950 C   0  0  0

+   -0.2684    1.1453   -0.0938 C   0  0  1

+   -0.9677    0.1125    2.4235 Cl  0  0  0

+    1.8486    0.0794    1.4145 Cl  0  0  0

+   -1.6465    0.6336   -0.5297 C   0  0  0

+   -2.9710   -1.7271   -0.8660 Cl  0  0  0

+    2.0604    1.2459   -1.0130 C   0  0  0

+    2.4606   -2.5271   -1.2894 O   0  0  0

+    2.8425   -0.5897   -0.2974 O   0  0  0

+   -0.1846    2.8633    0.4467 Cl  0  0  0

+   -2.9875    1.6209   -1.0201 Cl  0  0  0

+    2.9750    1.2288   -1.9953 O   0  0  0

+    2.3520    1.6794    0.0765 O   0  0  0

+    0.6757   -1.8627    0.0000 H   0  0  0

+    0.7025    1.7647    0.0000 H   0  0  0

+    2.7752   -3.5192    0.0000 H   0  0  0

+    4.0156    1.2093    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  2  0

+  4 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  2  0

+  8 16  1  0

+ 11 17  1  0

+ 13 18  1  0

+ 13 19  2  0

+  6  8  1  0

+  8 11  1  0

+  2 20  1  0

+  6 21  1  0

+ 14 22  1  0

+ 18 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+119-39-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.4758    0.9103   -0.0027 C   0  0  0

+   -0.1299   -0.4603   -0.0016 C   0  0  0

+    0.5991    1.9027   -0.0017 C   0  0  0

+   -1.8217    1.2816    0.0011 C   0  0  0

+    1.2940   -0.8177    0.0004 C   0  0  0

+   -1.1345   -1.4272   -0.0020 C   0  0  0

+    1.8403    1.5168    0.0001 N   0  0  0

+   -2.7898    0.3166    0.0059 C   0  0  0

+    2.2114    0.1720    0.0012 N   0  0  0

+    1.6409   -1.9854    0.0018 O   0  0  0

+   -2.4540   -1.0312   -0.0035 C   0  0  0

+    0.3692    2.9208    0.0000 H   0  0  0

+   -2.0873    2.2910    0.0000 H   0  0  0

+   -0.8891   -2.4417    0.0000 H   0  0  0

+   -3.7953    0.5964    0.0000 H   0  0  0

+    3.2254   -0.0752    0.0000 H   0  0  0

+   -3.2093   -1.7515    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  2  0

+  5  9  1  0

+  5 10  2  0

+  6 11  2  0

+  7  9  1  0

+  8 11  1  0

+  3 12  1  0

+  4 13  1  0

+  6 14  1  0

+  8 15  1  0

+  9 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+121-66-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+    0.5655    0.1969   -0.0027 C   0  0  0

+   -0.7502   -1.0120   -0.0021 S   0  0  0

+   -0.1492    1.3474   -0.0005 C   0  0  0

+    2.0325   -0.0037    0.0002 N   0  3  0

+   -2.0818    0.1026    0.0009 C   0  0  0

+   -1.4668    1.2698    0.0013 N   0  0  0

+    2.7788    0.9589   -0.0007 O   0  0  0

+    2.4930   -1.1313    0.0035 O   0  5  0

+   -3.4418   -0.1653    0.0021 N   0  0  0

+    0.3181    2.2493    0.0000 H   0  0  0

+   -4.1102    0.5997    0.0000 H   0  0  0

+   -3.7701   -1.1266    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  5  6  2  0

+  3 10  1  0

+  9 11  1  0

+  9 12  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1214-39-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    2.0312   -0.4907    0.0010 C   0  0  0

+    1.0172    0.4693    0.0008 C   0  0  0

+    3.3673   -0.0583    0.0007 C   0  0  0

+    2.0753   -1.8689   -0.0039 N   0  0  0

+   -0.3158    0.0916    0.0007 N   0  0  0

+    1.3598    1.7548    0.0003 N   0  0  0

+    4.1354   -1.1640    0.0005 N   0  0  0

+    3.6160    1.2554    0.0002 N   0  0  0

+    3.3793   -2.2265   -0.0010 C   0  0  0

+   -1.3664    1.1125    0.0005 C   0  0  0

+    2.6284    2.1228    0.0000 C   0  0  0

+   -2.7168    0.4436    0.0003 C   0  0  0

+   -3.3362    0.1370    1.1972 C   0  0  0

+   -3.3387    0.1418   -1.1971 C   0  0  0

+   -4.5751   -0.4767    1.1971 C   0  0  0

+   -4.5772   -0.4716   -1.1972 C   0  0  0

+   -5.1942   -0.7836    0.0001 C   0  0  0

+    1.2823   -2.4940    0.0000 H   0  0  0

+   -0.5631   -0.8874    0.0000 H   0  0  0

+    3.7182   -3.1776    0.0000 H   0  0  0

+   -0.5854    1.7525    0.0000 H   0  0  0

+   -1.9140    1.9609    0.0000 H   0  0  0

+    2.8479    3.1084    0.0000 H   0  0  0

+   -3.7843    1.0419    0.0000 H   0  0  0

+   -3.7832    1.0484    0.0000 H   0  0  0

+   -5.0234    0.4280    0.0000 H   0  0  0

+   -5.0291    0.4314    0.0000 H   0  0  0

+   -6.0971   -1.2357    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  6 11  1  0

+ 10 12  1  0

+ 12 13  2  0

+ 12 14  1  0

+ 13 15  1  0

+ 14 16  2  0

+ 15 17  2  0

+  7  9  2  0

+  8 11  2  0

+ 16 17  1  0

+  4 18  1  0

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+  9 20  1  0

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+ 11 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 15 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1250-95-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 75 79                          1 V2000

+   -4.0971    0.5806   -0.5314 C   0  0  2

+   -3.2859   -0.5094    0.1436 C   0  0  1

+   -3.5130    1.9211   -0.8849 C   0  0  1

+   -4.4165    1.7589    0.2212 O   0  0  0

+   -5.2758    0.0233   -1.3580 C   0  0  0

+   -2.0382   -0.0021    0.8383 C   0  0  2

+   -4.1969   -1.2993    1.0836 C   0  0  0

+   -2.8346   -1.4801   -0.9496 C   0  0  0

+   -2.1417    2.2141   -0.3086 C   0  0  0

+   -6.1524   -0.8094   -0.4156 C   0  0  2

+   -1.2986    0.9590   -0.1053 C   0  0  1

+   -1.1738   -1.1954    1.2393 C   0  0  0

+   -5.3274   -1.9123    0.2457 C   0  0  0

+   -7.2246   -1.3957   -1.1563 O   0  0  0

+    0.0108    1.3502    0.5587 C   0  0  1

+    0.1931   -0.7682    1.7909 C   0  0  0

+    0.8622    0.0628    0.7108 C   0  0  2

+    0.9358    2.2389   -0.2804 C   0  0  0

+    2.2514    0.5999    1.0431 C   0  0  2

+    0.8985   -0.7027   -0.6133 C   0  0  0

+    2.3301    1.9857    0.3555 C   0  0  0

+    3.3126   -0.3266    0.4460 C   0  0  1

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+    3.3823   -1.6169    1.2653 C   0  0  0

+    5.7351   -0.5556   -0.1208 C   0  0  0

+    7.0965    0.1420   -0.0905 C   0  0  0

+    8.1576   -0.7845   -0.6876 C   0  0  0

+    7.7876   -1.1181   -2.1342 C   0  0  0

+    9.5190   -0.0869   -0.6573 C   0  0  0

+   -3.7107    2.9268    0.0000 H   0  0  0

+   -5.3005    1.0479    0.0000 H   0  0  0

+   -6.2224    0.4163    0.0000 H   0  0  0

+   -2.6589    0.8135    0.0000 H   0  0  0

+   -4.1500   -2.3232    0.0000 H   0  0  0

+   -3.2550   -1.7035    0.0000 H   0  0  0

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+    9.9864   -0.9991    0.0000 H   0  0  0

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+  1  2  1  0

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+ 28 72  1  0

+ 29 73  1  0

+ 29 74  1  0

+ 29 75  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+130-01-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 51                          1 V2000

+    2.6484   -0.4249   -0.5917 C   0  0  2

+    1.6678   -0.9442    0.4232 C   0  0  1

+    4.0021   -0.6137    0.0667 N   0  0  0

+    2.4850    1.0613   -0.7669 C   0  0  0

+    2.4299   -1.3747    1.6630 C   0  0  0

+    0.3041   -0.9677    0.3203 O   0  0  0

+    3.6994   -0.4690    1.5373 C   0  0  0

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+    3.6220    1.6740   -0.5501 C   0  0  0

+    1.2138    1.7654   -1.1712 C   0  0  0

+   -0.4926   -1.9739   -0.0774 C   0  0  0

+    0.1274    1.4168   -0.2756 O   0  0  0

+   -1.9328   -1.9218    0.2086 C   0  0  0

+   -0.0233   -2.9241   -0.6723 O   0  0  0

+   -1.0693    2.0172   -0.4147 C   0  0  0

+   -2.5155   -0.7694    0.9850 C   0  0  0

+   -2.7278   -2.8987   -0.2212 C   0  0  0

+   -2.2068    1.6666    0.5086 C   0  0  2

+   -1.2316    2.8411   -1.2835 O   0  0  0

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+ 24 48  1  0

+ 24 49  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13010-08-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    0.5960   -0.9513   -0.2248 N   0  0  0

+   -0.7320   -0.6792    0.0641 C   0  0  0

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+    2.2506   -2.3588   -0.2315 O   0  0  0

+   -2.6430    0.7725   -0.0724 N   0  3  0

+    3.1107    1.8836   -0.2967 C   0  0  0

+   -3.3240   -0.0589    0.5009 O   0  0  0

+   -3.1395    1.8264   -0.4276 O   0  5  0

+    3.8846    2.5900    0.8183 C   0  0  0

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+ 13 23  1  0

+ 13 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+134-58-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 16                          1 V2000

+   -0.4922    0.9423   -0.0025 C   0  0  0

+   -0.7420   -0.4364   -0.0019 C   0  0  0

+    0.7696    1.3894   -0.0014 N   0  0  0

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+    0.3668   -1.3230   -0.0001 C   0  0  0

+   -2.0728   -0.6159   -0.0029 N   0  0  0

+    1.7862    0.5566    0.0003 C   0  0  0

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+    1.6105   -0.7953    0.0010 N   0  0  0

+    0.2008   -2.5302    0.0009 O   0  0  0

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+  4 12  1  0

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+ 11 14  1  0

+ 11 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+137-66-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 67 67                          1 V2000

+    7.4122    0.1660    0.7942 C   0  0  1

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+ 29 67  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+137-89-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 66 66                          1 V2000

+    1.1612    0.3220    0.0143 C   0  0  0

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+ 28 64  1  0

+ 28 65  1  0

+ 28 66  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1397-89-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+138140                          1 V2000

+    5.7509    0.3438    1.6976 C   0  0  2

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+ 65138  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1445-69-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.3582    0.7046   -0.0023 C   0  0  0

+   -0.3582   -0.7044   -0.0016 C   0  0  0

+    0.9412    1.4112   -0.0011 C   0  0  0

+   -1.5619    1.3952    0.0016 C   0  0  0

+    0.9410   -1.4113    0.0003 C   0  0  0

+   -1.5620   -1.3950   -0.0023 C   0  0  0

+    2.0839    0.6976    0.0007 N   0  0  0

+    0.9777    2.6261   -0.0012 O   0  0  0

+   -2.7540    0.6919    0.0062 C   0  0  0

+    2.0839   -0.6979    0.0014 N   0  0  0

+    0.9772   -2.6262    0.0014 O   0  0  0

+   -2.7540   -0.6917   -0.0036 C   0  0  0

+   -1.5682    2.4333    0.0000 H   0  0  0

+   -1.5683   -2.4331    0.0000 H   0  0  0

+    2.9918    1.2010    0.0000 H   0  0  0

+   -3.6554    1.2067    0.0000 H   0  0  0

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+   -3.6554   -1.2065    0.0000 H   0  0  0

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+ 10 17  1  0

+ 12 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+148-82-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 37                          1 V2000

+   -0.7989    0.0948   -0.2399 C   0  0  0

+   -2.1755   -0.0582   -0.0601 N   0  0  0

+   -0.1872    1.3038    0.0651 C   0  0  0

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+   -2.8298   -1.3111   -0.4452 C   0  0  0

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+ 15 34  1  0

+ 17 35  1  0

+ 17 36  1  0

+ 18 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+149-30-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 16                          1 V2000

+   -0.7544    0.7135   -0.0029 C   0  0  0

+   -1.0234   -0.6740   -0.0011 C   0  0  0

+    0.5522    1.0567   -0.0023 N   0  0  0

+   -1.8811    1.5679    0.0006 C   0  0  0

+    0.6085   -1.3765    0.0013 S   0  0  0

+   -2.2984   -1.1813   -0.0010 C   0  0  0

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+   -3.1510    1.0523    0.0053 C   0  0  0

+   -3.3776   -0.3163   -0.0028 C   0  0  0

+    3.2596    0.4182    0.0004 S   0  0  0

+   -1.7446    2.5993    0.0000 H   0  0  0

+   -2.4523   -2.2103    0.0000 H   0  0  0

+   -3.9635    1.7021    0.0000 H   0  0  0

+   -4.3493   -0.6882    0.0000 H   0  0  0

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+  1  2  2  0

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+  8  9  1  0

+  4 11  1  0

+  6 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 10 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+149-32-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    0.6823   -0.2285   -0.2599 C   0  0  1

+   -0.6823    0.2285    0.2599 C   0  0  2

+    1.7788    0.6507    0.3447 C   0  0  0

+    0.9029   -1.5899    0.1141 O   0  0  0

+   -1.7788   -0.6507   -0.3447 C   0  0  0

+   -0.9029    1.5899   -0.1141 O   0  0  0

+    3.0532    0.2239   -0.1409 O   0  0  0

+   -3.0532   -0.2239    0.1409 O   0  0  0

+    0.5008    0.7898    0.0000 H   0  0  0

+   -0.5008   -0.7898    0.0000 H   0  0  0

+    2.2871    1.5515    0.0000 H   0  0  0

+    0.9906    1.3205    0.0000 H   0  0  0

+    1.0683   -2.6109    0.0000 H   0  0  0

+   -2.2871   -1.5515    0.0000 H   0  0  0

+   -0.9906   -1.3205    0.0000 H   0  0  0

+   -1.0683    2.6109    0.0000 H   0  0  0

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+  1  2  1  0

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+  7 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1686-14-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.1529   -1.0762    0.0941 C   0  0  2

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+   -0.1476    0.6021    0.0000 H   0  0  0

+    2.1695   -1.6389    0.0000 H   0  0  0

+    3.5685   -1.1235    0.0000 H   0  0  0

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+    0.7482    2.0926    0.0000 H   0  0  0

+   -0.6033    2.3164    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1747-60-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.4240    0.8185    0.0023 C   0  0  0

+    0.1747   -0.5722    0.0002 C   0  0  0

+    1.7276    1.1798    0.0025 N   0  0  0

+   -0.7131    1.6585   -0.0016 C   0  0  0

+   -1.0928   -1.0987   -0.0002 C   0  0  0

+    1.8164   -1.2516   -0.0014 S   0  0  0

+    2.7025    0.3004    0.0008 C   0  0  0

+   -1.9769    1.1289   -0.0070 C   0  0  0

+   -2.1874   -0.2466    0.0015 C   0  0  0

+    4.0659    0.5191    0.0007 N   0  0  0

+   -3.4509   -0.7494    0.0007 O   0  0  0

+   -4.3405    0.3689    0.0029 C   0  0  0

+   -0.5889    2.6914    0.0000 H   0  0  0

+   -1.2317   -2.1298    0.0000 H   0  0  0

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+    4.7222   -0.2881    0.0000 H   0  0  0

+    4.4368    1.4911    0.0000 H   0  0  0

+   -3.5263    1.0166    0.0000 H   0  0  0

+   -4.9882    1.1831    0.0000 H   0  0  0

+   -5.1547   -0.2788    0.0000 H   0  0  0

+  1  2  2  0

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+ 10 16  1  0

+ 10 17  1  0

+ 12 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+18172-33-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 49                          1 V2000

+    0.3412   -0.0166   -0.7458 C   0  0  1

+   -0.6888    0.0327    0.3845 C   0  0  2

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+ 25 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+18883-66-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 32                          1 V2000

+    0.1498   -0.6205    0.1196 C   0  0  1

+   -1.0080    0.3797    0.1338 C   0  0  2

+    1.4190    0.0999    0.2474 N   0  0  0

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+ 16 32  1  0

+ 17 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+21259-20-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 64 67                          1 V2000

+   -1.9369   -0.1915    0.8919 C   0  0  2

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+ 32 64  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+21794-01-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 67 70                          1 V2000

+    0.2064   -1.8488    0.4524 C   0  0  0

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+ 35 66  1  0

+ 36 67  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2270-40-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 55                          1 V2000

+    0.1728    2.3110    0.1960 C   0  0  2

+   -0.1664    0.9289    0.7997 C   0  0  2

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+   -2.1424   -3.3449    0.0000 H   0  0  0

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+ 25 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+23255-69-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 50                          1 V2000

+   -0.5477   -0.5933   -0.7067 C   0  0  2

+   -0.5311   -1.8903    0.1161 C   0  0  2

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+ 25 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+23282-20-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 45                          1 V2000

+    2.1775    0.0569   -0.1957 C   0  0  1

+    0.8058    0.3010   -0.8869 C   0  0  2

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+  1  2  1  0

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+ 22 40  1  0

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+ 22 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2349-67-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+    1.8145    0.0809   -0.0015 C   0  0  0

+    0.4330   -1.0514   -0.0008 S   0  0  0

+    1.1959    1.2454   -0.0010 N   0  0  0

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+   -2.6188   -0.0658    0.0006 S   0  0  0

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+  5  7  1  0

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+  4  8  1  0

+  4  9  1  0

+  7 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+24815-24-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 88 93                          1 V2000

+   -3.8693    0.2045   -0.2797 C   0  0  0

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+ 46 87  1  0

+ 46 88  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2550-75-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+    1.1423    0.4426    0.1576 C   0  0  1

+    0.0021    1.5251    0.1367 C   0  0  0

+    0.7387   -0.3701    1.4284 C   0  0  0

+    0.6814   -0.4473   -1.0028 C   0  0  0

+    2.8384    1.0516    0.1013 Cl  0  0  0

+   -1.1464    0.4518    0.1042 C   0  0  2

+   -0.0288    2.5237    1.6376 Cl  0  0  0

+    0.0410    2.5395   -1.3534 Cl  0  0  0

+   -0.8090   -0.3639    1.3923 C   0  0  0

+    1.2461   -1.8075    1.2969 C   0  0  0

+   -0.6391   -0.4420   -1.0336 C   0  0  0

+    1.7189   -1.3141   -2.0917 Cl  0  0  0

+   -2.8315    1.0733   -0.0542 Cl  0  0  0

+   -1.3213   -1.7972    1.2371 C   0  0  0

+    3.0491   -1.8117    1.3077 Cl  0  0  0

+   -1.6317   -1.3011   -2.1695 Cl  0  0  0

+   -3.1198   -1.8096    1.3630 Cl  0  0  0

+    1.8145   -0.4356    0.0000 H   0  0  0

+   -1.8864   -0.3903    0.0000 H   0  0  0

+    0.1956   -2.0484    0.0000 H   0  0  0

+    1.3661   -2.8786    0.0000 H   0  0  0

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+ 14 22  1  0

+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+29975-16-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 35                          1 V2000

+    1.4234   -0.7693   -0.0018 C   0  0  0

+    0.1398   -0.2061   -0.0009 C   0  0  0

+    2.6576   -0.0830   -0.0013 N   0  0  0

+    1.5759   -2.1381    0.0029 C   0  0  0

+   -0.2156    1.2340   -0.0004 C   0  0  0

+   -0.9778   -1.0294   -0.0011 C   0  0  0

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+    0.4535   -2.9575    0.0080 C   0  0  0

+   -1.6568    1.5469    0.0000 C   0  0  0

+    0.6025    2.2677   -0.0005 N   0  0  0

+   -0.8134   -2.4070   -0.0016 C   0  0  0

+    1.9372    2.3020    0.0009 C   0  0  0

+    4.2155    1.4748    0.0005 N   0  0  0

+    4.8132    0.2070   -0.0006 N   0  0  0

+   -2.3444    1.6937   -1.2087 C   0  0  0

+   -2.3441    1.6926    1.2094 C   0  0  0

+   -2.2060   -3.4435   -0.0018 Cl  0  0  0

+   -3.6920    1.9857   -1.2002 C   0  0  0

+   -3.6913    1.9846    1.2016 C   0  0  0

+   -4.3641    2.1336    0.0007 C   0  0  0

+    2.5223   -2.5546    0.0000 H   0  0  0

+   -1.9267   -0.6186    0.0000 H   0  0  0

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+   -5.3738    2.3565    0.0000 H   0  0  0

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+ 20 31  1  0

+ 21 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3048-64-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+   -0.1822   -0.9814    0.3810 C   0  0  1

+    0.7514   -0.0544   -0.4601 C   0  0  0

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+   -2.0654   -0.0758   -0.6192 C   0  0  0

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+  7 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+30516-87-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+    0.2872   -0.2119   -0.9857 C   0  0  1

+   -1.0802   -0.0327   -0.4915 N   0  0  0

+    1.1619    0.9664   -0.5155 C   0  0  0

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+    2.2847    0.2978    0.3146 C   0  0  1

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+   -3.3640    0.2259   -0.9396 N   0  0  0

+   -1.8712   -0.0039   -2.5590 O   0  0  0

+   -2.5711    0.1974    1.3112 C   0  0  0

+    3.5721    0.9102   -0.0229 N   0  0  0

+    2.7808   -2.1038    0.8716 C   0  0  0

+   -3.6323    0.3001    0.3797 C   0  0  0

+   -2.8445    0.2715    2.7913 C   0  0  0

+    3.7415    2.0046    0.1696 N   0  3  0

+    2.6343   -3.4570    0.4365 O   0  0  0

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+    3.9110    3.0989    0.3622 N   0  5  0

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+   -3.0825   -0.6065    0.0000 H   0  0  0

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+ 15 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+309-00-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 29                          1 V2000

+    0.3785   -1.1453   -0.1763 C   0  0  1

+   -0.3129   -0.8030   -1.5323 C   0  0  2

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+   -0.6203   -0.6514    0.8768 C   0  0  0

+    0.9916   -2.8312    0.0046 Cl  0  0  0

+   -0.3184    0.7592   -1.5539 C   0  0  2

+   -1.8206   -1.1688   -1.3675 C   0  0  1

+    0.3689    1.1431   -0.2070 C   0  0  1

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+   -0.6259    0.6692    0.8588 C   0  0  0

+   -1.5810   -1.6570    1.9157 Cl  0  0  0

+   -1.8287    1.1191   -1.4009 C   0  0  2

+   -2.2972   -0.0124   -0.4156 C   0  0  0

+   -2.4539   -0.7051   -2.6844 C   0  0  0

+    0.9648    2.8374   -0.0481 Cl  0  0  0

+   -1.5958    1.6943    1.8698 Cl  0  0  0

+   -2.4584    0.6125   -2.7036 C   0  0  0

+   -0.4222   -1.7851    0.0000 H   0  0  0

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+  1  2  1  0

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+ 13 22  1  0

+ 14 23  1  0

+ 14 24  1  0

+ 15 25  1  0

+ 18 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+315-22-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 48                          1 V2000

+    2.4753    0.6260   -0.7741 C   0  0  2

+    1.8523   -0.7604   -1.1135 C   0  0  1

+    3.8798    0.2059   -0.3510 N   0  0  0

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+    0.4360   -0.7757   -0.8866 O   0  0  0

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+   -4.3016   -1.5548    0.0000 H   0  0  0

+   -3.1210   -2.0374    0.0000 H   0  0  0

+   -0.3290   -0.6177    0.0000 H   0  0  0

+   -3.8303    1.7023    0.0000 H   0  0  0

+   -4.7881    0.8601    0.0000 H   0  0  0

+   -3.9459   -0.0977    0.0000 H   0  0  0

+   -2.3408    2.4702    0.0000 H   0  0  0

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+ 18 23  1  0

+  5  7  1  0

+  8  9  1  0

+ 16 18  1  0

+  1 24  1  0

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+  5 26  1  0

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+ 21 42  1  0

+ 22 43  1  0

+ 22 44  1  0

+ 22 45  1  0

+ 23 46  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+320-67-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    0.4519   -0.3609    0.4467 C   0  0  2

+   -0.9455   -0.0606    0.1254 N   0  0  0

+    1.2164    0.8643    0.4617 O   0  0  0

+    1.0732   -1.1998   -0.6920 C   0  0  1

+   -1.9285   -0.4071    0.9819 C   0  0  0

+   -1.2575    0.5701   -1.0280 C   0  0  0

+    2.5867    0.4604    0.2495 C   0  0  1

+    2.5099   -0.6471   -0.8247 C   0  0  1

+    1.1254   -2.5725   -0.2983 O   0  0  0

+   -3.1985   -0.1271    0.6761 N   0  0  0

+   -1.6596   -0.9725    2.0281 O   0  0  0

+   -2.5080    0.8366   -1.3112 N   0  0  0

+    3.3888    1.6441   -0.2949 C   0  0  0

+    3.4479   -1.6790   -0.5128 O   0  0  0

+   -3.4857    0.4874   -0.4629 C   0  0  0

+    3.3842    2.7038    0.6638 O   0  0  0

+   -4.7919    0.7732   -0.7731 N   0  0  0

+   -0.0720   -1.1738    0.0000 H   0  0  0

+    0.1607   -1.5203    0.0000 H   0  0  0

+   -0.6640    1.3337    0.0000 H   0  0  0

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+    1.1622   -3.5390    0.0000 H   0  0  0

+    3.9754    0.8751    0.0000 H   0  0  0

+    4.3044    1.9556    0.0000 H   0  0  0

+    4.0984   -2.3947    0.0000 H   0  0  0

+    3.3800    3.6709    0.0000 H   0  0  0

+   -5.0853    1.6948    0.0000 H   0  0  0

+   -5.4433    0.0583    0.0000 H   0  0  0

+  1  2  1  0

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+ 14 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+327-97-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 44                          1 V2000

+    2.0978    0.7870    0.1547 C   0  0  2

+    2.7029   -0.5263    0.6547 C   0  0  0

+    3.0260    1.9474    0.5186 C   0  0  1

+    0.8222    0.9873    0.7669 O   0  0  0

+    4.0686   -0.7408   -0.0008 C   0  0  1

+    4.3918    1.7330   -0.1369 C   0  0  1

+    2.4609    3.1740    0.0516 O   0  0  0

+   -0.0925    0.4101   -0.0398 C   0  0  0

+    4.9969    0.4197    0.3632 C   0  0  0

+    4.6647   -2.0343    0.4917 C   0  0  0

+    3.9120   -0.7983   -1.4200 O   0  0  0

+    4.2351    1.6753   -1.5561 O   0  0  0

+   -1.4666    0.4452    0.3076 C   0  0  0

+    0.2618   -0.1404   -1.0651 O   0  0  0

+    4.9027   -2.2079    1.8013 O   0  0  0

+    4.9283   -2.9151   -0.2922 O   0  0  0

+   -2.3825   -0.1327   -0.5001 C   0  0  0

+   -3.8068   -0.0963   -0.1400 C   0  0  0

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+   -6.4948   -0.0244    0.5448 C   0  0  0

+   -7.0209   -1.2365   -1.4411 O   0  0  0

+   -7.8104    0.0111    0.8805 O   0  0  0

+    1.5081    0.0071    0.0000 H   0  0  0

+    1.7522   -0.7548    0.0000 H   0  0  0

+    2.7421   -1.5033    0.0000 H   0  0  0

+    3.6157    2.7273    0.0000 H   0  0  0

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+    5.6571   -0.3015    0.0000 H   0  0  0

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+    2.9942   -1.1353    0.0000 H   0  0  0

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+   -1.7261    1.3879    0.0000 H   0  0  0

+    5.6926   -2.7841    0.0000 H   0  0  0

+   -2.1230   -1.0754    0.0000 H   0  0  0

+   -4.4999   -1.6376    0.0000 H   0  0  0

+   -3.7400    1.3855    0.0000 H   0  0  0

+   -5.8096    1.5074    0.0000 H   0  0  0

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+  6  9  1  0

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+ 19 39  1  0

+ 20 40  1  0

+ 22 41  1  0

+ 24 42  1  0

+ 25 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+32795-84-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+   -1.6721   -0.3370   -0.0022 C   0  0  0

+   -3.1372   -0.2153   -0.0016 C   0  0  0

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+   -3.9515   -1.3490   -0.0030 C   0  0  0

+    0.5212    0.8073   -0.0003 C   0  0  0

+   -1.5399    2.1835    0.0024 C   0  0  0

+    0.3341   -1.6648    0.0007 C   0  0  0

+   -2.8839    2.2627    0.0025 C   0  0  0

+   -5.1197    1.1821    0.0017 C   0  0  0

+   -5.3205   -1.2043   -0.0019 C   0  0  0

+    1.1426   -0.4436   -0.0024 C   0  0  0

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+    2.3473   -2.9571    0.0046 C   0  0  0

+    3.1178   -1.7958   -0.0036 C   0  0  0

+    3.6332    0.9878   -0.0001 Br  0  0  0

+   -1.6425   -2.4524    0.0000 H   0  0  0

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+  1  2  1  0

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+ 14 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+33089-61-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 46                          1 V2000

+    3.4621    0.3434   -0.1748 C   0  0  0

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+    4.1034    0.1108   -1.3851 C   0  0  0

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+ 22 43  1  0

+ 22 44  1  0

+ 22 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+33419-42-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 74 80                          1 V2000

+    2.2506    0.3320   -1.3629 C   0  0  2

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+34807-41-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 86 93                          1 V2000

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+ 48 86  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3682-19-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

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+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3868-31-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

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+ 21 34  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+38966-21-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 61                          1 V2000

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+ 20 54  1  0

+ 21 55  1  0

+ 22 56  1  0

+ 23 57  1  0

+ 24 58  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4245-76-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 13                          1 V2000

+    0.8755    0.0731   -0.0325 C   0  0  0

+   -0.2912    0.7532    0.2256 N   0  0  0

+    2.0885    0.6663    0.2260 N   0  0  0

+    0.8314   -1.1360   -0.5172 N   0  0  0

+   -1.5255    0.1056    0.0840 N   0  3  0

+    3.3317   -0.0584   -0.0490 C   0  0  0

+   -1.6636   -1.0362    0.4847 O   0  0  0

+   -2.4604    0.6846   -0.4397 O   0  5  0

+   -0.2686    1.7657    0.0000 H   0  0  0

+    2.1254    1.6783    0.0000 H   0  0  0

+    0.7945   -2.1480    0.0000 H   0  0  0

+    2.8217   -0.9333    0.0000 H   0  0  0

+    4.2066   -0.5684    0.0000 H   0  0  0

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+  3 10  1  0

+  4 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4245-77-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+    1.2973    0.0288    0.1782 N   0  0  0

+   -0.0296    0.4104    0.0555 C   0  0  0

+    1.6378   -1.3809    0.3861 C   0  0  0

+    2.2326    0.9141    0.1041 N   0  0  0

+   -1.0314   -0.5007    0.2913 N   0  0  0

+   -0.3266    1.6304   -0.2829 N   0  0  0

+    1.9423   -2.0362   -0.9625 C   0  0  0

+    3.3985    0.5787    0.2119 O   0  0  0

+   -2.3664   -0.1527    0.0475 N   0  3  0

+   -3.2615   -0.9189    0.3560 O   0  0  0

+   -2.6318    0.9160   -0.4731 O   0  5  0

+    0.7071   -1.1722    0.0000 H   0  0  0

+    1.0394   -2.1236    0.0000 H   0  0  0

+   -0.8033   -1.4268    0.0000 H   0  0  0

+   -0.5522    2.5571    0.0000 H   0  0  0

+    1.0773   -2.4381    0.0000 H   0  0  0

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+    2.8073   -1.6343    0.0000 H   0  0  0

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+  6 15  1  0

+  7 16  1  0

+  7 17  1  0

+  7 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+427-51-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 62                          1 V2000

+   -2.3494   -0.7917   -0.5501 C   0  0  2

+   -2.8984   -2.1660   -0.3110 C   0  0  2

+   -0.9341   -0.6320   -0.0007 C   0  0  2

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+   -2.2495   -0.6138   -2.0664 C   0  0  0

+   -4.3176   -2.3187    0.1819 C   0  0  1

+   -3.1517   -2.5078    1.1571 C   0  0  0

+   -0.3530    0.6907   -0.5199 C   0  0  2

+   -0.0543   -1.8144   -0.3835 C   0  0  0

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+   -1.2587    1.8336   -0.1887 C   0  0  0

+    1.3894   -1.6043    0.1106 C   0  0  0

+   -3.5481    3.0663    0.3774 Cl  0  0  0

+   -6.2615   -1.1154    0.6894 O   0  0  0

+    1.8914   -0.3050   -0.4837 C   0  0  2

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+ 28 56  1  0

+ 28 57  1  0

+ 28 58  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4342-03-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -0.3188   -0.6526   -0.0021 C   0  0  0

+   -1.6213   -0.1601   -0.0016 C   0  0  0

+    0.8301    0.0757   -0.0007 N   0  0  0

+   -0.4275   -2.0182    0.0016 N   0  0  0

+   -2.4529   -1.2250   -0.0027 N   0  0  0

+   -2.0173    1.2535   -0.0001 C   0  0  0

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+   -3.3230    1.5875    0.0003 N   0  0  0

+   -1.1666    2.1237    0.0008 O   0  0  0

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+    3.0957    1.6912    0.0024 C   0  0  0

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+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4345-03-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 92 93                          1 V2000

+   -2.5166    1.4043    0.6703 C   0  0  0

+   -3.5327    2.0364   -0.0208 C   0  0  0

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+ 38 92  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+461-89-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+   -0.0318   -1.0067   -0.0001 N   0  0  0

+   -1.1952   -0.3236   -0.0002 C   0  0  0

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+  4 10  1  0

+  6 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+470-82-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    1.1879    0.3562    0.0077 C   0  0  1

+    0.0414    1.1904    0.0130 O   0  0  0

+    1.2163   -0.5351    1.2502 C   0  0  0

+    1.2228   -0.5101   -1.2522 C   0  0  0

+    2.4375    1.2390    0.0081 C   0  0  0

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+   -0.0188   -1.4114   -1.2616 C   0  0  0

+   -0.8476   -1.0841   -0.0120 C   0  0  2

+   -1.9695    0.7472    1.2482 C   0  0  0

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+ 11 28  1  0

+ 11 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+471-80-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 53 56                          1 V2000

+   -0.8652    0.6386   -0.7778 C   0  0  2

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+ 21 52  1  0

+ 22 53  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+477-30-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 54                          1 V2000

+    0.6886   -0.0179   -0.3473 C   0  0  0

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+ 27 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+481-49-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 83 90                          1 V2000

+   -2.7814    0.0367   -0.1138 C   0  0  0

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+ 45 83  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+488-41-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    0.5564   -0.5250   -0.0056 C   0  0  1

+   -0.5564    0.5250    0.0056 C   0  0  1

+    1.9173    0.1741    0.0019 C   0  0  1

+    0.4405   -1.3542    1.1524 O   0  0  0

+   -1.9173   -0.1741   -0.0019 C   0  0  1

+   -0.4405    1.3293    1.1811 O   0  0  0

+    3.0301   -0.8758   -0.0093 C   0  0  0

+    2.0332    1.0033   -1.1562 O   0  0  0

+   -3.0301    0.8758    0.0093 C   0  0  0

+   -2.0332   -0.9784   -1.1773 O   0  0  0

+    4.7788    0.0225    0.0002 Br  0  0  0

+   -4.7788   -0.0225   -0.0002 Br  0  0  0

+   -0.5262   -0.9052    0.0000 H   0  0  0

+   -1.4905    1.1914    0.0000 H   0  0  0

+    2.9999    0.5544    0.0000 H   0  0  0

+    0.2817   -2.4906    0.0000 H   0  0  0

+   -0.9832   -0.8405    0.0000 H   0  0  0

+   -0.2768    2.4650    0.0000 H   0  0  0

+    2.1534   -1.6160    0.0000 H   0  0  0

+    3.6664   -1.8306    0.0000 H   0  0  0

+    2.1920    2.1397    0.0000 H   0  0  0

+   -2.1534    1.6160    0.0000 H   0  0  0

+   -3.6664    1.8306    0.0000 H   0  0  0

+   -2.1969   -2.1141    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  5  9  1  0

+  5 10  1  0

+  7 11  1  0

+  9 12  1  0

+  1 13  1  0

+  2 14  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  7 19  1  0

+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+  9 23  1  0

+ 10 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+50-07-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 45                          1 V2000

+    0.8873   -1.6157   -0.6928 C   0  0  2

+    0.0288   -1.7207    0.5082 N   0  0  0

+    2.2875   -2.0669   -0.3044 C   0  0  2

+    0.8214   -0.0890   -0.9330 C   0  0  1

+    0.3708   -2.3705   -1.7908 O   0  0  0

+   -1.0089   -0.8339    0.3055 C   0  0  0

+    0.6580   -2.6432    1.4479 C   0  0  0

+    2.1345   -2.7855    1.0466 C   0  0  2

+    2.7723   -1.4629    0.9396 N   0  0  0

+   -0.6178    0.1829   -0.5114 C   0  0  0

+    1.7771    0.6203    0.0284 C   0  0  0

+    1.3566   -2.3236   -2.8243 C   0  0  0

+   -2.4048   -0.8455    0.8298 C   0  0  0

+   -1.5042    1.2375   -0.8234 C   0  0  0

+    1.7153    2.0533   -0.1970 O   0  0  0

+   -3.2977    0.2054    0.5081 C   0  0  0

+   -2.7778   -1.7610    1.5370 O   0  0  0

+   -2.8927    1.2266   -0.2859 C   0  0  0

+   -1.1333    2.1541   -1.5304 O   0  0  0

+    2.4767    2.8842    0.5396 C   0  0  0

+   -4.7042    0.1874    1.0490 C   0  0  0

+   -3.7592    2.2484   -0.5920 N   0  0  0

+    2.4192    4.2144    0.3303 N   0  0  0

+    3.2157    2.4348    1.3931 O   0  0  0

+    3.1897   -2.4950    0.0000 H   0  0  0

+    0.5978    0.8842    0.0000 H   0  0  0

+   -0.2741   -3.0015    0.0000 H   0  0  0

+    0.7929   -3.6326    0.0000 H   0  0  0

+    2.6243   -3.6557    0.0000 H   0  0  0

+    3.3051   -0.6184    0.0000 H   0  0  0

+    2.2025   -0.2832    0.0000 H   0  0  0

+    2.7467    0.8592    0.0000 H   0  0  0

+    1.4041   -3.3211    0.0000 H   0  0  0

+    2.3541   -2.2761    0.0000 H   0  0  0

+    1.3091   -1.3261    0.0000 H   0  0  0

+   -4.7170    1.1859    0.0000 H   0  0  0

+   -5.7027    0.1746    0.0000 H   0  0  0

+   -4.6914   -0.8111    0.0000 H   0  0  0

+   -3.4226    3.1885    0.0000 H   0  0  0

+   -4.7417    2.0699    0.0000 H   0  0  0

+    3.2616    4.7506    0.0000 H   0  0  0

+    1.5336    4.6759    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  1  0

+  2  7  1  0

+  3  8  1  0

+  3  9  1  0

+  4 10  1  0

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+ 10 14  1  0

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+ 16 21  1  0

+ 18 22  1  0

+ 20 23  1  0

+ 20 24  2  0

+  6 10  2  0

+  7  8  1  0

+  8  9  1  0

+ 16 18  2  0

+  3 25  1  0

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+  7 27  1  0

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+ 21 37  1  0

+ 21 38  1  0

+ 22 39  1  0

+ 22 40  1  0

+ 23 41  1  0

+ 23 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+50-24-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 57                          1 V2000

+    0.8009   -1.3432   -0.4306 C   0  0  1

+   -0.4940   -1.0740    0.3136 C   0  0  1

+    1.7040   -0.0956   -0.2358 C   0  0  1

+    1.6806   -2.4561    0.1494 C   0  0  0

+   -1.1821    0.1151   -0.3757 C   0  0  1

+   -1.4011   -2.3039    0.2408 C   0  0  0

+    3.0755   -0.5818   -0.6932 C   0  0  2

+    1.0857    1.0289   -1.0440 C   0  0  0

+    1.7534    0.2864    1.2449 C   0  0  0

+    3.0919   -2.1017   -0.3939 C   0  0  0

+   -2.4690    0.4536    0.3825 C   0  0  2

+   -0.2793    1.3446   -0.4121 C   0  0  2

+   -2.6882   -2.0413    1.0290 C   0  0  0

+    4.1624    0.1152    0.0839 C   0  0  0

+    3.2418   -0.3491   -2.0933 O   0  0  0

+   -3.3237   -0.7745    0.4875 C   0  0  0

+   -3.1590    1.6159   -0.2456 C   0  0  0

+   -2.0776    0.8740    1.8006 C   0  0  0

+   -0.0873    1.8340    0.9167 O   0  0  0

+    4.6790    1.4535   -0.3777 C   0  0  0

+    4.6195   -0.3987    1.0765 O   0  0  0

+   -4.5971   -0.8032    0.1189 C   0  0  0

+   -4.4267    1.6083   -0.6262 C   0  0  0

+    5.6977    1.9052    0.5168 O   0  0  0

+   -5.2403    0.3945   -0.4431 C   0  0  0

+   -6.4177    0.3823   -0.7501 O   0  0  0

+    0.2681   -2.2056    0.0000 H   0  0  0

+    0.0996   -0.2522    0.0000 H   0  0  0

+    0.8049   -2.9668    0.0000 H   0  0  0

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+   -1.7970   -0.6909    0.0000 H   0  0  0

+   -1.7449   -3.2576    0.0000 H   0  0  0

+   -0.5070   -2.7817    0.0000 H   0  0  0

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+    3.2610   -3.1013    0.0000 H   0  0  0

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+   -1.1672    1.8338    0.0000 H   0  0  0

+   -3.6722   -2.2851    0.0000 H   0  0  0

+   -2.6671   -3.0548    0.0000 H   0  0  0

+    3.8312    0.4757    0.0000 H   0  0  0

+   -2.6601    2.4984    0.0000 H   0  0  0

+   -1.3356    0.1832    0.0000 H   0  0  0

+   -1.3868    1.6160    0.0000 H   0  0  0

+   -2.8196    1.5648    0.0000 H   0  0  0

+    0.2829    2.7777    0.0000 H   0  0  0

+    4.5221    2.4550    0.0000 H   0  0  0

+    3.6710    1.5612    0.0000 H   0  0  0

+   -5.1076   -1.6790    0.0000 H   0  0  0

+   -4.9066    2.5013    0.0000 H   0  0  0

+    6.6244    2.3161    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

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+ 25 26  2  0

+  7 10  1  0

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+ 13 16  1  0

+ 23 25  1  0

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+  4 29  1  0

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+ 19 49  1  0

+ 20 50  1  0

+ 20 51  1  0

+ 22 52  1  0

+ 23 53  1  0

+ 24 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-27-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 48                          1 V2000

+    1.7257   -0.5993   -0.3424 C   0  0  1

+    0.2852   -0.6935    0.1153 C   0  0  1

+    2.2355    0.7980    0.1090 C   0  0  1

+    2.7159   -1.5306    0.3648 C   0  0  0

+   -0.5029    0.3607   -0.6729 C   0  0  1

+   -0.3214   -2.0622   -0.1934 C   0  0  0

+    3.7470    0.6896   -0.0581 C   0  0  2

+    1.5319    1.8432   -0.7302 C   0  0  0

+    1.8940    1.0197    1.5838 C   0  0  0

+    4.0763   -0.8081    0.1634 C   0  0  2

+   -1.9682    0.2486   -0.3682 C   0  0  0

+    0.0266    1.7632   -0.4112 C   0  0  0

+   -1.7009   -2.1315    0.4608 C   0  0  0

+    4.3946    1.4733    0.9461 O   0  0  0

+    4.7254   -1.3299   -0.9979 O   0  0  0

+   -2.5197   -0.9083    0.1420 C   0  0  0

+   -2.7773    1.3496   -0.6153 C   0  0  0

+   -3.8844   -0.9637    0.3915 C   0  0  0

+   -4.1314    1.2969   -0.3635 C   0  0  0

+   -4.6917    0.1322    0.1415 C   0  0  0

+   -6.0265    0.0678    0.3889 O   0  0  0

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+   -0.4294   -3.0810    0.0000 H   0  0  0

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+    2.4704    2.2541    0.0000 H   0  0  0

+    1.2954    2.8401    0.0000 H   0  0  0

+    2.4519    1.8790    0.0000 H   0  0  0

+    1.0347    1.5776    0.0000 H   0  0  0

+    1.3361    0.1604    0.0000 H   0  0  0

+    4.9470   -0.2682    0.0000 H   0  0  0

+    0.1135    2.7841    0.0000 H   0  0  0

+   -0.9726    1.9898    0.0000 H   0  0  0

+   -2.6405   -2.5399    0.0000 H   0  0  0

+   -1.4672   -3.1291    0.0000 H   0  0  0

+    5.0472    2.2631    0.0000 H   0  0  0

+    5.5239   -1.9718    0.0000 H   0  0  0

+   -2.3325    2.2726    0.0000 H   0  0  0

+   -4.3279   -1.8873    0.0000 H   0  0  0

+   -4.6934    2.1535    0.0000 H   0  0  0

+   -7.0499    0.0184    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+ 14 40  1  0

+ 15 41  1  0

+ 17 42  1  0

+ 18 43  1  0

+ 19 44  1  0

+ 21 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-28-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 47                          1 V2000

+    1.9733   -0.7369   -0.5489 C   0  0  1

+    0.5460   -0.8065   -0.0465 C   0  0  1

+    2.5697    0.5828    0.0153 C   0  0  2

+    2.9378   -1.7796    0.0260 C   0  0  0

+   -0.2129    0.3567   -0.6981 C   0  0  1

+   -0.1404   -2.1076   -0.4621 C   0  0  0

+    1.8924    1.7384   -0.6911 C   0  0  0

+    4.0668    0.4194   -0.2203 C   0  0  2

+    2.3012    0.6685    1.5192 C   0  0  0

+    4.3258   -1.1070   -0.1576 C   0  0  0

+   -1.6706    0.2857   -0.3488 C   0  0  0

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+   -1.4986   -2.1748    0.2355 C   0  0  0

+    4.7878    1.0684    0.8290 O   0  0  0

+   -2.2634   -0.8881    0.0684 C   0  0  0

+   -2.4299    1.4435   -0.4567 C   0  0  0

+   -3.6201   -0.9023    0.3643 C   0  0  0

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+    1.6917    2.7605    0.0000 H   0  0  0

+    3.7470    1.4107    0.0000 H   0  0  0

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+    1.3089    0.9852    0.0000 H   0  0  0

+    1.9845   -0.3238    0.0000 H   0  0  0

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+   -0.6058    1.9831    0.0000 H   0  0  0

+   -2.4682   -2.5554    0.0000 H   0  0  0

+   -1.2797   -3.1932    0.0000 H   0  0  0

+    5.5620    1.7653    0.0000 H   0  0  0

+   -1.9391    2.3623    0.0000 H   0  0  0

+   -4.1098   -1.8217    0.0000 H   0  0  0

+   -4.3238    2.3171    0.0000 H   0  0  0

+   -6.7464    0.2076    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 14 40  1  0

+ 16 41  1  0

+ 17 42  1  0

+ 18 43  1  0

+ 20 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-44-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 15                          1 V2000

+   -0.2505   -0.4154    0.0020 C   0  0  0

+   -1.3930    0.4008    0.0012 C   0  0  0

+    1.0069    0.1934    0.0002 C   0  0  0

+   -0.7091   -1.7155   -0.0010 N   0  0  0

+   -1.2328    1.7285   -0.0001 N   0  0  0

+   -2.4596   -0.4209    0.0024 N   0  0  0

+    1.0688    1.5231   -0.0021 N   0  0  0

+    2.4776   -0.7770    0.0005 S   0  0  0

+   -2.0602   -1.6622   -0.0034 C   0  0  0

+   -0.0292    2.2569   -0.0007 C   0  0  0

+   -0.1422   -2.5511    0.0000 H   0  0  0

+    3.3205   -1.3331    0.0000 H   0  0  0

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+ 10 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+50-55-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 84 89                          1 V2000

+   -1.8473   -1.0555   -0.4086 C   0  0  2

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+ 44 84  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-76-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+176182                          1 V2000

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-89-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+    0.7278   -0.6460    0.4759 C   0  0  2

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+51-21-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 12 12                          1 V2000

+   -0.5926    0.8264    0.0017 C   0  0  0

+   -1.0817   -0.5040    0.0003 C   0  0  0

+    0.7383    1.0422    0.0016 N   0  0  0

+   -1.3675    1.7659   -0.0022 O   0  0  0

+   -0.2005   -1.5275   -0.0010 C   0  0  0

+   -2.4110   -0.7449    0.0007 F   0  0  0

+    1.5946    0.0038    0.0003 C   0  0  0

+    1.1448   -1.2642   -0.0010 N   0  0  0

+    2.7921    0.2148   -0.0001 O   0  0  0

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+  8 12  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+51-98-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 53 56                          1 V2000

+   -1.2645   -0.1198   -0.2286 C   0  0  2

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+ 23 53  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+512-04-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 72 77                          1 V2000

+   -3.8282   -0.3112    0.2837 C   0  0  2

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+ 30 72  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+51481-10-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 44                          1 V2000

+    2.0279   -0.6121   -0.7306 C   0  0  0

+    1.2131   -0.9400    0.5410 C   0  0  2

+    2.2608    0.9014   -0.6077 C   0  0  1

+    3.0664   -1.5613   -1.2921 C   0  0  0

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+   -1.3842   -2.0307    1.3275 O   0  0  0

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+   -3.5795   -0.8789    0.3381 O   0  0  0

+   -3.7483    1.2831   -1.5183 C   0  0  0

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+ 21 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+517-28-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+   -0.0905   -0.7767    1.1186 C   0  0  2

+   -1.3469   -0.1709    0.5571 C   0  0  0

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+ 21 35  1  0

+ 22 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+518-28-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 56                          1 V2000

+   -0.2562   -0.9018   -1.1981 C   0  0  2

+   -1.6080   -0.3630   -0.7629 C   0  0  0

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+ 30 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+518-34-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 88 94                          1 V2000

+    1.0085   -1.2880    0.5037 C   0  0  0

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+ 46 88  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+518-75-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -1.1161    0.5727    0.0902 C   0  0  0

+   -0.7059   -0.7831    0.1393 C   0  0  0

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+   -2.9608   -1.4841    0.2241 O   0  0  0

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+   -3.1303   -0.3545   -1.9306 C   0  0  0

+    3.0545   -0.4278   -0.0261 C   0  0  0

+    3.9602    0.5459   -0.2502 O   0  0  0

+    3.4236   -1.5735    0.1463 O   0  0  0

+   -2.2155    1.8864    0.0000 H   0  0  0

+   -1.3578   -2.7964    0.0000 H   0  0  0

+    0.3136    3.3262    0.0000 H   0  0  0

+   -1.0022    3.9922    0.0000 H   0  0  0

+   -1.6682    2.6764    0.0000 H   0  0  0

+   -4.4260   -0.1159    0.0000 H   0  0  0

+   -2.4926    2.0494    0.0000 H   0  0  0

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+   -3.4948    0.2204    0.0000 H   0  0  0

+    1.3542   -3.4114    0.0000 H   0  0  0

+   -3.5016   -1.3290    0.0000 H   0  0  0

+   -2.1558   -0.7258    0.0000 H   0  0  0

+   -2.7590    0.6200    0.0000 H   0  0  0

+    4.6704    1.3094    0.0000 H   0  0  0

+  1  2  1  0

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+ 12 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+520-26-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 77 81                          1 V2000

+    0.5629   -2.6988   -1.2899 C   0  0  0

+    0.6034   -2.0221   -0.0593 C   0  0  0

+    1.7530   -2.6973   -2.1526 C   0  0  0

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+    2.8831   -1.8696   -0.1536 C   0  0  1

+   -1.6508   -2.7591    0.3702 C   0  0  0

+    4.0567   -1.0961    0.3900 C   0  0  0

+   -2.7299   -2.7983    1.1916 O   0  0  0

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+   -3.5752   -1.7094    0.8153 C   0  0  2

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+ 43 77  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+521-31-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.5087   -0.8155    0.0021 C   0  0  0

+   -0.4974    0.1732    0.0013 C   0  0  0

+    1.9231   -0.3829    0.0010 C   0  0  0

+    0.1592   -2.1567   -0.0018 C   0  0  0

+   -0.0940    1.5911   -0.0006 C   0  0  0

+   -1.8408   -0.2060    0.0019 C   0  0  0

+    2.2129    0.9330   -0.0008 N   0  0  0

+    2.8163   -1.2072    0.0021 O   0  0  0

+   -1.1784   -2.5206   -0.0064 C   0  0  0

+    1.2152    1.9089   -0.0016 N   0  0  0

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+   -2.1695   -1.5605    0.0032 C   0  0  0

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+    0.8989   -2.8885    0.0000 H   0  0  0

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+   -1.4378   -3.5283    0.0000 H   0  0  0

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+  1  2  2  0

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+ 10 17  1  0

+ 12 18  1  0

+ 13 19  1  0

+ 13 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+53-43-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 49 52                          1 V2000

+    0.6216    0.8191   -0.0914 C   0  0  2

+   -0.1095   -0.4177    0.4484 C   0  0  1

+    2.0424    0.7824    0.4432 C   0  0  1

+   -0.0924    2.0666    0.4413 C   0  0  0

+   -1.5379   -0.4598   -0.0687 C   0  0  2

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+ 18 47  1  0

+ 20 48  1  0

+ 21 49  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+54-11-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.9711    0.1148   -0.8513 C   0  0  1

+   -0.4744    0.0061   -0.4393 C   0  0  0

+    1.6757    1.0305    0.0646 N   0  0  0

+    1.6470   -1.2669   -0.7260 C   0  0  0

+   -1.4236    0.8620   -0.9762 C   0  0  0

+   -0.8715   -0.9521    0.4744 C   0  0  0

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+    3.0539   -0.9188   -0.1726 C   0  0  0

+   -2.7418    0.7250   -0.5682 C   0  0  0

+   -2.1345   -1.0535    0.8394 N   0  0  0

+   -3.0632   -0.2531    0.3535 C   0  0  0

+    0.5197    0.9510    0.0000 H   0  0  0

+    0.7660   -1.6230    0.0000 H   0  0  0

+    1.9399   -2.1709    0.0000 H   0  0  0

+   -1.1291    1.7655    0.0000 H   0  0  0

+   -0.3124   -1.7205    0.0000 H   0  0  0

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+    3.9735   -0.6793    0.0000 H   0  0  0

+   -3.3382    1.4649    0.0000 H   0  0  0

+   -3.9788   -0.5075    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+54-42-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    2.3835   -0.8135    0.4178 C   0  0  2

+    0.9645   -1.1623    0.3123 N   0  0  0

+    2.5133    0.6005    0.6816 O   0  0  0

+    3.0687   -1.0242   -0.9506 C   0  0  0

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+   -2.7235    1.0040   -0.1613 I   0  0  0

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+  5  9  1  0

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+  6 11  2  0

+  7 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 14 17  2  0

+  7  8  1  0

+ 11 14  1  0

+  1 18  1  0

+  4 19  1  0

+  4 20  1  0

+  6 21  1  0

+  7 22  1  0

+  8 23  1  0

+  9 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+546-80-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    0.8024   -0.0629   -0.4400 C   0  0  1

+   -0.1478   -1.2629   -0.4960 C   0  0  2

+    0.4298   -0.6824   -1.7884 C   0  0  0

+   -0.0412    1.1752   -0.1269 C   0  0  0

+    2.2280   -0.1495    0.1089 C   0  0  0

+   -1.5598   -0.7424   -0.2164 C   0  0  2

+   -1.4778    0.7445    0.0063 C   0  0  0

+    2.8942    1.2248    0.0169 C   0  0  0

+    2.1852   -0.5986    1.5708 C   0  0  0

+   -2.1122   -1.4167    1.0409 C   0  0  0

+   -2.4103    1.4714    0.2519 O   0  0  0

+    0.0881   -2.3312    0.0000 H   0  0  0

+    0.7996   -1.7120    0.0000 H   0  0  0

+    1.5185   -0.7898    0.0000 H   0  0  0

+    0.9211    1.6957    0.0000 H   0  0  0

+   -0.4607    2.1856    0.0000 H   0  0  0

+    3.2814   -0.4447    0.0000 H   0  0  0

+   -2.5795   -0.3460    0.0000 H   0  0  0

+    3.8787    0.7476    0.0000 H   0  0  0

+    3.3714    2.2093    0.0000 H   0  0  0

+    1.9097    1.7020    0.0000 H   0  0  0

+    1.0961   -0.4948    0.0000 H   0  0  0

+    2.0814   -1.6877    0.0000 H   0  0  0

+    3.2743   -0.7024    0.0000 H   0  0  0

+   -2.9585   -0.7234    0.0000 H   0  0  0

+   -2.8055   -2.2630    0.0000 H   0  0  0

+   -1.2659   -2.1100    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+  4  7  1  0

+  5  8  1  0

+  5  9  1  0

+  6 10  1  0

+  7 11  2  0

+  2  3  1  0

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+  2 12  1  0

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+  9 22  1  0

+  9 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+ 10 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+555-30-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+   -2.2677   -0.5745    0.0600 C   0  0  1

+   -2.1157    0.9017   -0.2020 C   0  0  0

+   -1.2779   -1.0047    1.1445 C   0  0  0

+   -3.6951   -0.8651    0.5280 C   0  0  0

+   -1.9958   -1.3217   -1.1752 N   0  0  0

+   -2.3767    1.3972   -1.4218 O   0  0  0

+   -1.7588    1.6392    0.6860 O   0  0  0

+    0.1301   -0.7730    0.6600 C   0  0  0

+    0.6755    0.4965    0.7067 C   0  0  0

+    0.8756   -1.8315    0.1750 C   0  0  0

+    1.9701    0.7111    0.2620 C   0  0  0

+    2.1678   -1.6242   -0.2702 C   0  0  0

+    2.7186   -0.3533   -0.2310 C   0  0  0

+    2.5080    1.9594    0.3069 O   0  0  0

+    3.9897   -0.1477   -0.6687 O   0  0  0

+   -1.9416   -1.7278    0.0000 H   0  0  0

+   -0.8111   -1.8681    0.0000 H   0  0  0

+   -3.8909    0.0967    0.0000 H   0  0  0

+   -4.6569   -1.0609    0.0000 H   0  0  0

+   -3.4993   -1.8269    0.0000 H   0  0  0

+   -2.6268   -2.0736    0.0000 H   0  0  0

+   -1.0292   -1.4922    0.0000 H   0  0  0

+   -2.8341    2.2656    0.0000 H   0  0  0

+    0.0701    1.2691    0.0000 H   0  0  0

+    0.4942   -2.7359    0.0000 H   0  0  0

+    2.7700   -2.3993    0.0000 H   0  0  0

+    2.8964    2.8608    0.0000 H   0  0  0

+    4.9586    0.0090    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

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+  2  7  2  0

+  3  8  1  0

+  8  9  2  0

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+  6 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 12 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+56-04-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -1.1164    1.2655    0.0020 C   0  0  0

+   -1.8383    0.1241    0.0011 C   0  0  0

+    0.2500    1.2028    0.0017 N   0  0  0

+   -1.8129    2.6018   -0.0029 C   0  0  0

+   -1.1610   -1.1193   -0.0002 C   0  0  0

+    0.8817    0.0149    0.0005 C   0  0  0

+    0.1872   -1.1381   -0.0004 N   0  0  0

+   -1.7903   -2.1619   -0.0006 O   0  0  0

+    2.5931   -0.0308   -0.0005 S   0  0  0

+   -2.8507    0.1571    0.0000 H   0  0  0

+    0.7914    2.0588    0.0000 H   0  0  0

+   -0.9147    3.0700    0.0000 H   0  0  0

+   -2.2811    3.5000    0.0000 H   0  0  0

+   -2.7111    2.1336    0.0000 H   0  0  0

+    0.6793   -2.0234    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  5  7  1  0

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+  6  9  2  0

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+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+56-86-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+    1.1329   -0.5366   -0.4636 C   0  0  1

+   -0.1221    0.2067   -0.0017 C   0  0  0

+    2.3573    0.2315   -0.0369 C   0  0  0

+    1.1594   -1.8753    0.1408 N   0  0  0

+   -1.3651   -0.5731   -0.4349 C   0  0  0

+    2.8824    1.1623   -0.8490 O   0  0  0

+    2.8662    0.0094    1.0362 O   0  0  0

+   -2.6012    0.1591    0.0201 C   0  0  0

+   -3.8164   -0.3429   -0.2505 O   0  0  0

+   -2.4985    1.1980    0.6284 O   0  0  0

+    0.2654   -1.0425    0.0000 H   0  0  0

+    0.5197    0.9791    0.0000 H   0  0  0

+   -0.7834    0.9624    0.0000 H   0  0  0

+    0.2998   -2.3945    0.0000 H   0  0  0

+    2.0388   -2.3601    0.0000 H   0  0  0

+   -2.0069   -1.3455    0.0000 H   0  0  0

+   -0.7038   -1.3288    0.0000 H   0  0  0

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+   -4.7445   -0.7263    0.0000 H   0  0  0

+  1  2  1  0

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+  4 14  1  0

+  4 15  1  0

+  5 16  1  0

+  5 17  1  0

+  6 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+57-63-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 49                          1 V2000

+   -1.5538    0.8496   -0.4181 C   0  0  2

+   -2.1677   -0.2956    0.4347 C   0  0  1

+   -0.0895    0.9234   -0.0376 C   0  0  1

+   -2.4162    2.0435    0.0048 C   0  0  0

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+   -1.6065   -1.6063   -0.0751 C   0  0  0

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+   -4.5651   -1.4269   -1.8221 C   0  0  0

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+  1  2  1  0

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+ 16 42  1  0

+ 18 43  1  0

+ 19 44  1  0

+ 20 45  1  0

+ 22 46  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+57-83-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 53 56                          1 V2000

+    0.7339    0.3410    0.3033 C   0  0  1

+   -0.0542   -0.9153   -0.1051 C   0  0  2

+    2.0141    0.4089   -0.5302 C   0  0  2

+   -0.0843    1.6105    0.0872 C   0  0  0

+   -1.3360   -0.9276    0.7070 C   0  0  1

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+   -2.1629    0.3105    0.2671 C   0  0  2

+   -2.3061   -2.0734    0.3996 C   0  0  0

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+   -4.9440   -0.0162   -1.0468 O   0  0  0

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+   -1.6020    1.2242    0.0000 H   0  0  0

+   -3.0964    1.0088    0.0000 H   0  0  0

+   -2.8810   -0.4856    0.0000 H   0  0  0

+   -4.7203   -1.3163    0.0000 H   0  0  0

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+ 18 50  1  0

+ 22 51  1  0

+ 22 52  1  0

+ 22 53  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+574-25-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -0.0344   -0.2402   -0.0748 N   0  0  0

+   -1.2187    0.3848   -0.3730 C   0  0  0

+    1.3089    0.2504   -0.3930 C   0  0  2

+   -0.3367   -1.3986    0.5772 C   0  0  0

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+   -1.5547    1.5184   -0.9810 N   0  0  0

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+    1.8670    1.0408    0.8112 C   0  0  1

+   -1.6273   -1.5185    0.6947 N   0  0  0

+   -3.5690   -0.0464   -0.0489 C   0  0  0

+   -2.8193    1.8569   -1.1188 C   0  0  0

+    3.5284   -0.3325   -0.3234 C   0  0  1

+    3.3607    0.6485    0.8580 C   0  0  1

+    1.7503    2.4421    0.5566 O   0  0  0

+   -3.8075    1.1048   -0.6701 N   0  0  0

+   -4.8958   -1.0421    0.5452 S   0  0  0

+    4.4768   -1.4624    0.0826 C   0  0  0

+    4.1650    1.8079    0.6322 O   0  0  0

+    4.5619   -2.4169   -0.9775 O   0  0  0

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+    4.3230    0.4347    0.0000 H   0  0  0

+    1.6685    3.4245    0.0000 H   0  0  0

+   -5.6843   -1.6338    0.0000 H   0  0  0

+    5.4363   -1.6886    0.0000 H   0  0  0

+    4.9938   -0.6230    0.0000 H   0  0  0

+    4.7269    2.6179    0.0000 H   0  0  0

+    4.6494   -3.3988    0.0000 H   0  0  0

+  1  2  1  0

+  3  1  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

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+  7 12  1  0

+  8 13  1  0

+  8 14  1  0

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+ 12 17  1  0

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+ 17 19  1  0

+  5  9  1  0

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+  3 20  1  0

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+  8 22  1  0

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+ 14 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+ 17 29  1  0

+ 18 30  1  0

+ 19 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+58-61-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -0.3758   -0.3523    0.0006 N   0  0  0

+   -1.6076    0.1772   -0.2900 C   0  0  0

+    0.9216    0.2078   -0.3860 C   0  0  2

+   -0.5802   -1.4919    0.7200 C   0  0  0

+   -2.5489   -0.6961    0.2803 C   0  0  0

+   -2.0367    1.2524   -0.9432 N   0  0  0

+    1.8878   -0.8582   -0.5122 O   0  0  0

+    1.4604    1.0956    0.7576 C   0  0  1

+   -1.8557   -1.6900    0.8859 N   0  0  0

+   -3.9127   -0.3901    0.1324 C   0  0  0

+   -3.3246    1.4991   -1.0563 C   0  0  0

+    3.1763   -0.2238   -0.3598 C   0  0  1

+    2.9779    0.8052    0.7752 C   0  0  1

+    1.2425    2.4708    0.4361 O   0  0  0

+   -4.2462    0.7076   -0.5382 N   0  0  0

+   -4.8855   -1.2127    0.6728 N   0  0  0

+    4.2100   -1.2660    0.0717 C   0  0  0

+    3.6955    2.0012    0.4646 O   0  0  0

+    4.3278   -2.2675   -0.9408 O   0  0  0

+    0.2859    0.9379    0.0000 H   0  0  0

+    0.0963   -2.1844    0.0000 H   0  0  0

+    0.5105    1.2824    0.0000 H   0  0  0

+   -3.5736    2.4346    0.0000 H   0  0  0

+    4.0323    0.2283    0.0000 H   0  0  0

+    3.9312    0.6367    0.0000 H   0  0  0

+    1.0910    3.4270    0.0000 H   0  0  0

+   -5.7965   -0.8851    0.0000 H   0  0  0

+   -4.7138   -2.1654    0.0000 H   0  0  0

+    5.1616   -1.4442    0.0000 H   0  0  0

+    4.6633   -0.4106    0.0000 H   0  0  0

+    4.1936    2.8313    0.0000 H   0  0  0

+    4.4409   -3.2290    0.0000 H   0  0  0

+  1  2  1  0

+  3  1  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

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+  5  9  1  0

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+ 16 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+58-85-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -2.2943    0.0889   -1.1500 C   0  0  1

+   -3.4939    0.5455   -0.3214 C   0  0  1

+   -1.0167    0.9102   -0.9206 C   0  0  1

+   -2.0584   -1.2951   -0.7082 N   0  0  0

+   -3.8226   -0.6239    0.5097 N   0  0  0

+   -3.2107    1.7450    0.5953 C   0  0  0

+   -1.3743    1.7990    0.6478 S   0  0  0

+    0.1673   -0.0361   -0.7120 C   0  0  0

+   -2.9643   -1.6138    0.2269 C   0  0  0

+    1.4399    0.7820   -0.4835 C   0  0  0

+   -3.0038   -2.7013    0.7691 O   0  0  0

+    2.6239   -0.1643   -0.2749 C   0  0  0

+    3.8965    0.6538   -0.0464 C   0  0  0

+    5.0627   -0.2783    0.1591 C   0  0  0

+    6.2895    0.2200    0.3787 O   0  0  0

+    4.8933   -1.4742    0.1262 O   0  0  0

+   -2.3972    1.0767    0.0000 H   0  0  0

+   -4.4554    0.7940    0.0000 H   0  0  0

+   -0.2199    1.5029    0.0000 H   0  0  0

+   -1.2025   -1.7987    0.0000 H   0  0  0

+   -4.7917   -0.8408    0.0000 H   0  0  0

+   -3.1534    2.7365    0.0000 H   0  0  0

+   -4.1934    1.8883    0.0000 H   0  0  0

+   -0.5330   -0.7402    0.0000 H   0  0  0

+    0.7915   -0.8085    0.0000 H   0  0  0

+    2.1402    1.4861    0.0000 H   0  0  0

+    0.8157    1.5544    0.0000 H   0  0  0

+    1.9236   -0.8684    0.0000 H   0  0  0

+    3.2481   -0.9367    0.0000 H   0  0  0

+    4.5968    1.3579    0.0000 H   0  0  0

+    3.2723    1.4262    0.0000 H   0  0  0

+    7.2096    0.5937    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  5  9  1  0

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+ 10 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 13 31  1  0

+ 15 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+58-94-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 24                          1 V2000

+   -1.2661    0.0525    0.0298 C   0  0  0

+   -1.2129   -1.3424    0.0626 C   0  0  0

+   -0.1073    0.7949   -0.0117 C   0  0  0

+   -2.8395    0.8515    0.0497 S   0  0  0

+    0.0328   -1.9762    0.0582 C   0  0  0

+   -2.3553   -2.0899    0.0931 N   0  0  0

+    1.1221    0.1590   -0.0175 C   0  0  0

+   -3.7409   -0.3630   -0.6387 N   0  0  0

+   -3.2406    0.9497    1.4093 O   0  0  0

+   -2.7804    1.9131   -0.8930 O   0  0  0

+    1.1887   -1.2238    0.0184 C   0  0  0

+   -3.5232   -1.6513   -0.2384 C   0  0  0

+    2.6044    1.1102   -0.0712 S   0  0  0

+    2.7342   -2.0144    0.0137 Cl  0  0  0

+    3.4735    0.7499    1.2915 N   0  0  0

+    3.3576    0.5902   -1.1583 O   0  0  0

+    2.1997    2.4644    0.0758 O   0  0  0

+   -0.1552    1.8300    0.0000 H   0  0  0

+    0.0879   -3.0110    0.0000 H   0  0  0

+   -4.7485   -0.1212    0.0000 H   0  0  0

+   -4.3227   -2.3105    0.0000 H   0  0  0

+    3.6084   -0.2775    0.0000 H   0  0  0

+    4.2958    1.3805    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

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+  7 11  1  0

+  8 12  1  0

+  3 18  1  0

+  5 19  1  0

+  8 20  1  0

+ 12 21  1  0

+ 15 22  1  0

+ 15 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+583-39-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+   -0.6975    0.7160   -0.0029 C   0  0  0

+   -0.6696   -0.6882   -0.0009 C   0  0  0

+    0.6252    1.1281   -0.0025 N   0  0  0

+   -1.9124    1.3844    0.0002 C   0  0  0

+    0.6365   -1.0628    0.0007 N   0  0  0

+   -1.8720   -1.4000   -0.0004 C   0  0  0

+    1.3998    0.0025   -0.0003 C   0  0  0

+   -3.0909    0.6669    0.0053 C   0  0  0

+   -3.0692   -0.7199   -0.0019 C   0  0  0

+    3.1617   -0.0142    0.0011 S   0  0  0

+    0.9649    2.1101    0.0000 H   0  0  0

+   -1.9352    2.4232    0.0000 H   0  0  0

+   -1.8627   -2.4390    0.0000 H   0  0  0

+   -4.0007    1.1688    0.0000 H   0  0  0

+   -3.9631   -1.2496    0.0000 H   0  0  0

+    4.2007   -0.0240    0.0000 H   0  0  0

+  1  2  2  0

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+  5  7  2  0

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+  3 11  1  0

+  4 12  1  0

+  6 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+59-14-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    1.8061   -0.8596    0.4318 C   0  0  2

+    0.3544   -1.0147    0.3104 N   0  0  0

+    2.1238    0.5296    0.6665 O   0  0  0

+    2.4745   -1.1945   -0.9200 C   0  0  0

+   -0.1936   -2.2409    0.3886 C   0  0  0

+   -0.4324    0.0902    0.1241 C   0  0  0

+    3.4982    0.6813    0.2493 C   0  0  1

+    3.6133   -0.1575   -1.0428 C   0  0  1

+   -1.5242   -2.4125    0.2800 N   0  0  0

+    0.5233   -3.2079    0.5594 O   0  0  0

+   -1.7706   -0.0532    0.0122 C   0  0  0

+    3.7747    2.1516   -0.0709 C   0  0  0

+    4.8725   -0.8329   -1.0616 O   0  0  0

+   -2.3334   -1.3507    0.0904 C   0  0  0

+   -2.8782    1.4577   -0.2452 Br  0  0  0

+    3.5806    2.9399    1.1052 O   0  0  0

+   -3.5373   -1.5054   -0.0083 O   0  0  0

+    1.6257   -1.8568    0.0000 H   0  0  0

+    1.9132   -2.0382    0.0000 H   0  0  0

+    3.2433   -1.8547    0.0000 H   0  0  0

+   -0.0168    1.0144    0.0000 H   0  0  0

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+   -1.9148   -3.3476    0.0000 H   0  0  0

+    4.6295    1.6073    0.0000 H   0  0  0

+    4.5979    2.7425    0.0000 H   0  0  0

+    5.7655   -1.3119    0.0000 H   0  0  0

+    3.3383    3.9239    0.0000 H   0  0  0

+  1  2  1  0

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+  8 23  1  0

+  9 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 16 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+59-30-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 51 53                          1 V2000

+   -6.5004   -0.5672   -1.0205 C   0  0  0

+   -5.7897   -0.2147    0.1404 C   0  0  0

+   -5.8395   -0.8912   -2.1227 N   0  0  0

+   -7.8788   -0.5591   -0.9761 N   0  0  0

+   -4.4641   -0.2065    0.1322 N   0  0  0

+   -6.5644    0.1403    1.3479 C   0  0  0

+   -4.5191   -0.8796   -2.1194 C   0  0  0

+   -8.5288   -0.2170    0.1671 C   0  0  0

+   -3.8187   -0.5309   -0.9712 C   0  0  0

+   -7.9023    0.1092    1.2780 N   0  0  0

+   -6.0001    0.4535    2.3823 O   0  0  0

+   -9.8952   -0.2222    0.1668 N   0  0  0

+   -2.3118   -0.5230   -0.9868 C   0  0  0

+   -1.8190    0.4839   -0.0437 N   0  0  0

+   -0.4512    0.6759    0.1165 C   0  0  0

+    0.0155    1.6330    1.0130 C   0  0  0

+    0.4489   -0.0936   -0.6159 C   0  0  0

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+    7.0106   -2.9505    0.5341 C   0  0  0

+    6.7440   -4.0288    1.2877 O   0  0  0

+    7.8301   -3.0197   -0.3510 O   0  0  0

+   -8.0895   -1.4012    0.0000 H   0  0  0

+   -4.3167   -1.7237    0.0000 H   0  0  0

+  -10.3321    0.5279    0.0000 H   0  0  0

+  -10.3264   -0.9756    0.0000 H   0  0  0

+   -2.4400   -1.3815    0.0000 H   0  0  0

+   -1.4830   -0.7809    0.0000 H   0  0  0

+   -2.3287    1.1866    0.0000 H   0  0  0

+   -0.4952    2.3349    0.0000 H   0  0  0

+    0.2049   -0.9266    0.0000 H   0  0  0

+    1.6094    2.6591    0.0000 H   0  0  0

+    2.3119   -0.6096    0.0000 H   0  0  0

+    4.3566   -0.3127    0.0000 H   0  0  0

+    6.9069    0.7576    0.0000 H   0  0  0

+    7.4694   -1.1121    0.0000 H   0  0  0

+    7.4263   -0.0214    0.0000 H   0  0  0

+    5.5917   -1.1349    0.0000 H   0  0  0

+    5.6348   -2.2256    0.0000 H   0  0  0

+    8.2595    3.0679    0.0000 H   0  0  0

+    6.5357   -4.8715    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

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+  4  8  1  0

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+ 22 44  1  0

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+ 25 47  1  0

+ 27 48  1  0

+ 27 49  1  0

+ 28 50  1  0

+ 31 51  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+59-92-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 25                          1 V2000

+   -2.4681    0.7063   -0.1731 C   0  0  0

+   -2.9349   -0.5626    0.1558 C   0  0  0

+   -1.1345    0.8864   -0.5036 C   0  0  0

+   -3.3199    1.7664   -0.1755 O   0  0  0

+   -2.0642   -1.6405    0.1512 C   0  0  0

+   -4.2427   -0.7444    0.4813 O   0  0  0

+   -0.2711   -0.1932   -0.5062 C   0  0  0

+   -0.7350   -1.4540   -0.1795 C   0  0  0

+    1.1787    0.0044   -0.8665 C   0  0  0

+    2.0183    0.0633    0.4113 C   0  0  1

+    3.4742   -0.1125    0.0642 C   0  0  0

+    1.8244    1.3644    1.0650 N   0  0  0

+    4.0134   -1.3413    0.0344 O   0  0  0

+    4.1561    0.8527   -0.1871 O   0  0  0

+   -0.7595    1.8225    0.0000 H   0  0  0

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+    1.9930   -0.9448    0.0000 H   0  0  0

+    2.6139    1.9918    0.0000 H   0  0  0

+    0.8863    1.7344    0.0000 H   0  0  0

+    4.4186   -2.2647    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  5  8  2  0

+  7  9  1  0

+  9 10  1  0

+ 10 11  1  0

+ 10 12  1  0

+ 11 13  1  0

+ 11 14  2  0

+  7  8  1  0

+  3 15  1  0

+  4 16  1  0

+  5 17  1  0

+  6 18  1  0

+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 12 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+613-92-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+    0.2863    0.0968   -0.0013 C   0  0  0

+   -1.1820    0.2863   -0.0003 C   0  0  0

+    1.1352    1.2037    0.0000 C   0  0  0

+    0.8264   -1.1889    0.0023 C   0  0  0

+   -1.9711   -0.7477   -0.0015 N   0  0  0

+   -1.7152    1.5641    0.0019 N   0  0  0

+    2.5027    1.0207   -0.0005 C   0  0  0

+    2.1959   -1.3590    0.0019 C   0  0  0

+   -3.3754   -0.5665   -0.0005 O   0  0  0

+    3.0325   -0.2575   -0.0022 C   0  0  0

+    0.7388    2.1631    0.0000 H   0  0  0

+    0.1995   -2.0163    0.0000 H   0  0  0

+   -1.0854    2.3893    0.0000 H   0  0  0

+   -2.7448    1.6969    0.0000 H   0  0  0

+    3.1354    1.8437    0.0000 H   0  0  0

+    2.5990   -2.3156    0.0000 H   0  0  0

+   -4.4050   -0.4337    0.0000 H   0  0  0

+    4.0621   -0.3903    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  1  0

+  7 10  1  0

+  8 10  2  0

+  3 11  1  0

+  4 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+  9 17  1  0

+ 10 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+616-91-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 19 18                          1 V2000

+   -0.2042    0.4440   -0.2003 C   0  0  2

+    0.3526   -0.7056    0.5171 N   0  0  0

+    0.6457    1.6602    0.0633 C   0  0  0

+   -1.6318    0.7048    0.2842 C   0  0  0

+    1.2678   -1.4941   -0.0805 C   0  0  0

+    0.3239    2.8377   -0.4950 O   0  0  0

+    1.6169    1.5754    0.7771 O   0  0  0

+   -2.6549   -0.7592   -0.0330 S   0  0  0

+    1.8405   -2.6766    0.6574 C   0  0  0

+    1.6305   -1.2518   -1.2122 O   0  0  0

+   -0.7841   -0.3185    0.0000 H   0  0  0

+   -0.4069   -1.2894    0.0000 H   0  0  0

+   -1.3270    1.6130    0.0000 H   0  0  0

+   -2.4873    1.1360    0.0000 H   0  0  0

+    0.0713    3.7618    0.0000 H   0  0  0

+   -3.2037   -1.5445    0.0000 H   0  0  0

+    0.9783   -3.0942    0.0000 H   0  0  0

+    2.2581   -3.5388    0.0000 H   0  0  0

+    2.7027   -2.2590    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

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+  3  6  1  0

+  3  7  2  0

+  4  8  1  0

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+  1 11  1  0

+  2 12  1  0

+  4 13  1  0

+  4 14  1  0

+  6 15  1  0

+  8 16  1  0

+  9 17  1  0

+  9 18  1  0

+  9 19  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6219-89-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.7391    0.1501   -0.0008 C   0  0  0

+   -0.7441    0.1730   -0.0011 C   0  0  0

+    1.4378    0.1402   -1.2072 C   0  0  0

+    1.4371    0.1442    1.2055 C   0  0  0

+   -1.4608   -1.0230    0.0015 C   0  0  0

+   -1.4233    1.3901    0.0017 C   0  0  0

+    2.8166    0.1188   -1.2036 C   0  0  0

+    2.8163    0.1228    1.2025 C   0  0  0

+   -2.8390   -0.9994    0.0011 C   0  0  0

+   -0.7291   -2.3405    0.0041 C   0  0  0

+   -2.8020    1.4091    0.0014 C   0  0  0

+    3.5090    0.1072   -0.0002 C   0  0  0

+   -3.5145    0.2158   -0.0018 C   0  0  0

+    4.8678    0.0862    0.0001 O   0  0  0

+   -4.9104    0.2373   -0.0026 N   0  0  0

+    1.4532    1.1745    0.0000 H   0  0  0

+    1.4495    1.1785    0.0000 H   0  0  0

+   -0.8935    2.2785    0.0000 H   0  0  0

+    2.8333    1.1530    0.0000 H   0  0  0

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+   -3.3711   -1.8864    0.0000 H   0  0  0

+   -1.6334   -2.8427    0.0000 H   0  0  0

+   -0.2269   -3.2448    0.0000 H   0  0  0

+    0.1752   -1.8383    0.0000 H   0  0  0

+   -3.3064    2.3122    0.0000 H   0  0  0

+    5.9021    0.0702    0.0000 H   0  0  0

+   -5.4137    1.1410    0.0000 H   0  0  0

+   -5.4413   -0.6504    0.0000 H   0  0  0

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+ 10 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6285-57-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 19                          1 V2000

+   -0.5191    0.4438   -0.0041 C   0  0  0

+   -0.9267   -0.9094   -0.0034 C   0  0  0

+    0.8006    0.8199   -0.0026 C   0  0  0

+   -2.0719    1.3071   -0.0001 S   0  0  0

+    0.1078   -1.8731   -0.0004 C   0  0  0

+   -2.2616   -1.1188   -0.0051 N   0  0  0

+    1.7869   -0.1497   -0.0002 C   0  0  0

+   -3.1300   -0.1332    0.0023 C   0  0  0

+    1.4233   -1.4884    0.0015 C   0  0  0

+    3.2157    0.2372    0.0011 N   0  3  0

+   -4.5087   -0.1944    0.0063 N   0  0  0

+    4.0792   -0.6219    0.0033 O   0  0  0

+    3.5279    1.4145    0.0001 O   0  5  0

+    1.0566    1.8240    0.0000 H   0  0  0

+   -0.1312   -2.8813    0.0000 H   0  0  0

+    2.1630   -2.2140    0.0000 H   0  0  0

+   -5.0661    0.6791    0.0000 H   0  0  0

+   -4.9865   -1.1138    0.0000 H   0  0  0

+  1  2  2  0

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+  7  9  1  0

+  3 14  1  0

+  5 15  1  0

+  9 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+636-26-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -1.1359    0.7625    0.0017 C   0  0  0

+   -1.6440   -0.5591    0.0004 C   0  0  0

+    0.1983    0.9582    0.0017 N   0  0  0

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+    2.7287    0.1764   -0.0002 S   0  0  0

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+   -1.1247   -2.5477    0.0000 H   0  0  0

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+   -4.1299   -0.9713    0.0000 H   0  0  0

+   -2.9650   -1.8048    0.0000 H   0  0  0

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+  1  2  1  0

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+  3 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+  8 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6379-69-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 51                          1 V2000

+    0.1576    2.1768    0.1634 C   0  0  0

+    0.0462    0.7406    0.7186 C   0  0  2

+    0.3272    1.9463   -1.3467 C   0  0  2

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+ 24 47  1  0

+ 24 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+67-97-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 72 74                          1 V2000

+    1.0055   -1.6946   -0.1049 C   0  0  1

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+ 26 69  1  0

+ 27 70  1  0

+ 27 71  1  0

+ 28 72  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+673-06-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+    1.0738    0.0511    0.4384 C   0  0  0

+   -0.3747   -0.0110    0.8495 C   0  0  0

+    1.6176    1.2445    0.0006 C   0  0  0

+    1.8602   -1.0836    0.5044 C   0  0  0

+   -1.2549   -0.1126   -0.3978 C   0  0  2

+    2.9460    1.3015   -0.3765 C   0  0  0

+    3.1891   -1.0266    0.1272 C   0  0  0

+   -2.6846    0.1902   -0.0297 C   0  0  0

+   -1.1685   -1.4716   -0.9487 N   0  0  0

+    3.7312    0.1651   -0.3160 C   0  0  0

+   -3.1393    1.4519   -0.0860 O   0  0  0

+   -3.4215   -0.7027    0.3161 O   0  0  0

+    0.0671    0.8880    0.0000 H   0  0  0

+   -0.9522    0.8075    0.0000 H   0  0  0

+    1.0577    2.0752    0.0000 H   0  0  0

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+   -2.0025   -2.0265    0.0000 H   0  0  0

+   -0.2710   -1.9164    0.0000 H   0  0  0

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+   -3.4789    2.3943    0.0000 H   0  0  0

+  1  2  1  0

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+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 11 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+68-22-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 51                          1 V2000

+   -1.4056    0.9065   -0.4364 C   0  0  2

+   -2.1926   -0.3450    0.0370 C   0  0  1

+   -0.0678    0.8879    0.2804 C   0  0  1

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+   -4.5895   -0.6641    0.4874 C   0  0  0

+   -3.8061   -0.5758   -1.7583 O   0  0  0

+   -0.1017   -1.6356    0.0441 C   0  0  0

+    2.0334   -0.4504    0.5443 C   0  0  2

+    2.0534    2.1389    0.6870 C   0  0  0

+   -5.3670   -1.1428    1.2253 C   0  0  0

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+ 20 47  1  0

+ 20 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+68-23-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 51                          1 V2000

+   -1.5635    0.8775   -0.3935 C   0  0  2

+   -2.1305   -0.3065    0.4389 C   0  0  1

+   -0.0933    0.9762   -0.0407 C   0  0  1

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+   -4.1461   -0.8533   -0.8587 C   0  0  0

+   -4.2893   -0.5937    1.5029 O   0  0  0

+   -0.0246   -1.5445    0.1015 C   0  0  0

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+    2.0162    2.2266   -0.2492 C   0  0  0

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+ 20 47  1  0

+ 20 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+70-00-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 32                          1 V2000

+    1.4539   -0.5400    0.5974 C   0  0  2

+    0.1818    0.1186    0.2905 N   0  0  0

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+  1  2  1  0

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+ 10 27  1  0

+ 12 28  1  0

+ 12 29  1  0

+ 13 30  1  0

+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+70-25-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+   -0.1514   -0.2119    0.0905 C   0  0  0

+   -1.4482    0.2631   -0.0279 N   0  0  0

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+    2.2206    0.1463   -0.0621 N   0  3  0

+   -3.5852   -0.1242    0.0146 O   0  0  0

+    2.4817   -0.8827   -0.6591 O   0  0  0

+    3.0975    0.7414    0.5382 O   0  5  0

+    0.7610    1.5949    0.0000 H   0  0  0

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+  1  2  1  0

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+  7 10  1  0

+  3 11  1  0

+  4 12  1  0

+  6 13  1  0

+  6 14  1  0

+  6 15  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+700-02-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 17                          1 V2000

+   -0.6048    0.5284   -0.0021 C   0  0  0

+   -1.0618   -0.8084   -0.0016 C   0  0  0

+    0.7809    0.7607   -0.0009 C   0  0  0

+   -1.7014    1.3042    0.0016 N   0  0  0

+   -0.1291   -1.8186    0.0000 N   0  0  0

+   -2.3857   -0.7534   -0.0025 N   0  0  0

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+   -2.7592    0.5209    0.0041 C   0  0  0

+    1.1821   -1.5170    0.0011 C   0  0  0

+    3.0122   -0.0454    0.0014 O   0  5  0

+   -0.4267   -2.7820    0.0000 H   0  0  0

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+  5 12  1  0

+  8 13  1  0

+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+7059-24-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+165172                          1 V2000

+    0.2227    3.1504    0.6314 C   0  0  0

+   -0.1231    2.7865   -0.6857 C   0  0  0

+    1.5031    3.8176    0.8978 C   0  0  0

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+71-58-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 62 65                          1 V2000

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+73-03-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

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+    4.0980    1.2995    0.0000 H   0  0  0

+    3.1044    2.1160    0.0000 H   0  0  0

+    1.0506    3.6336    0.0000 H   0  0  0

+   -5.4932   -1.2356    0.0000 H   0  0  0

+   -4.2817   -2.4239    0.0000 H   0  0  0

+    5.5074   -0.8943    0.0000 H   0  0  0

+    4.9345    0.1128    0.0000 H   0  0  0

+    4.9017   -2.6903    0.0000 H   0  0  0

+  1  2  1  0

+  3  1  1  0

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+  5  9  1  0

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+ 14 26  1  0

+ 16 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+77-06-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 51                          1 V2000

+    0.7181   -0.9171    0.7656 C   0  0  2

+   -0.6826   -0.5610    1.1628 C   0  0  1

+    1.2888    0.4902    0.3361 C   0  0  2

+    0.7859   -1.7018   -0.4576 O   0  0  0

+    1.6720   -1.4620    1.7706 C   0  0  0

+   -1.1305    0.3813    0.0308 C   0  0  1

+   -1.6496   -1.6133    1.5481 C   0  0  0

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+   -0.2359    3.4551   -1.1163 O   0  0  0

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+ 23 44  1  0

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+ 25 46  1  0

+ 25 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+77-73-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 24                          1 V2000

+   -0.3167    0.8072   -0.7105 C   0  0  0

+   -0.3704   -0.7462   -0.7063 C   0  0  0

+    0.8187    1.1392    0.3075 C   0  0  1

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+   -1.6973   -1.1116   -0.0984 C   0  0  0

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+   -2.3834   -0.0648    0.2446 C   0  0  0

+    2.0422   -0.7031   -0.3806 C   0  0  0

+   -0.3114    1.8150    0.0000 H   0  0  0

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+  8 20  1  0

+  9 21  1  0

+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+80-56-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.0804    0.7836    0.6312 C   0  0  1

+   -1.0765    0.3597   -0.2894 C   0  0  0

+   -0.4338   -0.3061    1.6006 C   0  0  0

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+   -0.9358   -1.0366    0.3460 C   0  0  2

+   -2.4034    1.0513    0.0300 C   0  0  0

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+    0.0846    1.8076    0.0000 H   0  0  0

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+    0.5898   -0.2764    0.0000 H   0  0  0

+   -1.8139   -1.5635    0.0000 H   0  0  0

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+  1  2  1  0

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+ 10 25  1  0

+ 10 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+80-78-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 72 77                          1 V2000

+   -2.1750    1.1869    0.8675 C   0  0  1

+   -2.6031   -0.2981    1.1050 C   0  0  1

+   -0.7533    1.1056    0.3231 C   0  0  2

+   -3.1177    1.6948   -0.2566 C   0  0  1

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+ 27 70  1  0

+ 28 71  1  0

+ 29 72  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+81-25-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 69 72                          1 V2000

+    1.2861   -0.8865   -0.6183 C   0  0  1

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+    4.6675    0.1839    0.0000 H   0  0  0

+    4.2742    2.7745    0.0000 H   0  0  0

+    3.1060    2.1365    0.0000 H   0  0  0

+    2.8507    1.5227    0.0000 H   0  0  0

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+    2.8075   -0.5473    0.0000 H   0  0  0

+   -3.3040   -0.5145    0.0000 H   0  0  0

+    1.2456    1.1370    0.0000 H   0  0  0

+    4.4399   -1.7613    0.0000 H   0  0  0

+    5.6084   -1.1227    0.0000 H   0  0  0

+    5.4699    2.1681    0.0000 H   0  0  0

+    4.3213    2.7640    0.0000 H   0  0  0

+   -5.2544   -0.8507    0.0000 H   0  0  0

+   -3.9804   -0.8672    0.0000 H   0  0  0

+   -2.2832    2.0670    0.0000 H   0  0  0

+   -3.3371    3.0833    0.0000 H   0  0  0

+   -4.3534    2.0294    0.0000 H   0  0  0

+    5.8996    1.4541    0.0000 H   0  0  0

+   -5.1236    1.2996    0.0000 H   0  0  0

+   -6.3976    1.3161    0.0000 H   0  0  0

+    6.8796    0.4986    0.0000 H   0  0  0

+   -9.2245    0.5587    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  6 14  1  0

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+ 11 18  1  0

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+ 18 22  1  0

+ 18 23  1  0

+ 20 24  1  0

+ 22 25  1  0

+ 24 26  1  0

+ 25 27  1  0

+ 27 28  1  0

+ 27 29  2  0

+  8 12  1  0

+  9 15  1  0

+ 11 14  1  0

+ 21 24  1  0

+  1 30  1  0

+  2 31  1  0

+  3 32  1  0

+  4 33  1  0

+  6 34  1  0

+  6 35  1  0

+  8 36  1  0

+  8 37  1  0

+  9 38  1  0

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+ 10 40  1  0

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+ 23 64  1  0

+ 24 65  1  0

+ 25 66  1  0

+ 25 67  1  0

+ 26 68  1  0

+ 28 69  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+87-33-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+    0.6061   -0.4280   -0.5765 C   0  0  0

+   -0.6367    0.5047   -0.5485 C   0  0  0

+    1.7452    0.5267   -0.1313 C   0  0  1

+    0.3849   -1.3687    0.4947 O   0  0  0

+   -1.7192   -0.3350    0.1620 C   0  0  2

+   -0.3133    1.6292    0.2735 O   0  0  0

+    0.9920    1.4607    0.8478 C   0  0  0

+    2.7355   -0.2146    0.5842 O   0  0  0

+   -1.0231   -1.6826    0.4522 C   0  0  0

+   -2.8170   -0.5478   -0.7277 O   0  0  0

+    3.9498   -0.0704   -0.1297 N   0  3  0

+   -3.9588    0.0199   -0.1119 N   0  3  0

+    3.9816    0.5956   -1.1489 O   0  0  0

+    4.9625   -0.6124    0.2756 O   0  5  0

+   -5.0395   -0.0278   -0.6715 O   0  0  0

+   -3.8601    0.5558    0.9774 O   0  5  0

+    1.3870   -0.9090    0.0000 H   0  0  0

+   -1.3959    1.0192    0.0000 H   0  0  0

+    2.3819    1.1868    0.0000 H   0  0  0

+   -2.0979    0.5003    0.0000 H   0  0  0

+    1.8332    1.8260    0.0000 H   0  0  0

+    0.8635    2.3688    0.0000 H   0  0  0

+   -1.8710   -2.0321    0.0000 H   0  0  0

+   -0.7475   -2.5573    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  8 11  1  0

+ 10 12  1  0

+ 11 13  2  0

+ 11 14  1  0

+ 12 15  2  0

+ 12 16  1  0

+  5  9  1  0

+  6  7  1  0

+  1 17  1  0

+  2 18  1  0

+  3 19  1  0

+  5 20  1  0

+  7 21  1  0

+  7 22  1  0

+  9 23  1  0

+  9 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+87-44-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 40                          1 V2000

+   -0.6922    1.2762    0.0000 C   0  0  2

+   -0.6922   -0.4398    0.0000 C   0  0  2

+   -2.4154    1.2762    0.0000 C   0  0  0

+    0.2019    2.3361    0.0000 C   0  0  0

+   -2.4154   -0.4398    0.0000 C   0  0  0

+    0.2343   -1.6259    0.0000 C   0  0  0

+   -3.1941    2.8768    0.0000 C   0  0  0

+   -3.9980    1.3086    0.0000 C   0  0  0

+    1.6727    2.6822    0.0000 C   0  0  0

+    1.8314   -1.6259    0.0000 C   0  0  0

+   -0.4254   -2.8768    0.0000 C   0  0  0

+    2.7471    1.8133    0.0000 C   0  0  0

+    2.4947   -0.4867    0.0000 C   0  0  0

+    1.9251    0.7571    0.0000 C   0  0  0

+    3.9980    1.8133    0.0000 C   0  0  0

+    0.3701    0.8880    0.0000 H   0  0  0

+    0.3772   -0.0716    0.0000 H   0  0  0

+    0.2917    3.4635    0.0000 H   0  0  0

+   -0.8441    2.7662    0.0000 H   0  0  0

+   -3.5464   -0.4398    0.0000 H   0  0  0

+   -2.4154   -1.5708    0.0000 H   0  0  0

+   -2.1771    3.3716    0.0000 H   0  0  0

+   -3.6889    3.8938    0.0000 H   0  0  0

+   -4.2111    2.3820    0.0000 H   0  0  0

+   -3.9748    2.4394    0.0000 H   0  0  0

+   -5.1288    1.3317    0.0000 H   0  0  0

+   -4.0211    0.1778    0.0000 H   0  0  0

+    2.5586    3.3853    0.0000 H   0  0  0

+    1.1797    3.7001    0.0000 H   0  0  0

+    1.6336   -2.7395    0.0000 H   0  0  0

+    2.8933   -2.0153    0.0000 H   0  0  0

+   -1.5556   -2.9201    0.0000 H   0  0  0

+    0.1772   -3.8339    0.0000 H   0  0  0

+    3.3360   -1.2426    0.0000 H   0  0  0

+    3.4058    0.1834    0.0000 H   0  0  0

+    0.8017    0.8879    0.0000 H   0  0  0

+    3.9980    0.6823    0.0000 H   0  0  0

+    5.1290    1.8133    0.0000 H   0  0  0

+    3.9980    2.9443    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  1  0

+  6 10  1  0

+  6 11  2  0

+  9 12  1  0

+ 10 13  1  0

+ 12 14  2  0

+ 12 15  1  0

+  3  5  1  0

+ 13 14  1  0

+  1 16  1  0

+  2 17  1  0

+  4 18  1  0

+  4 19  1  0

+  5 20  1  0

+  5 21  1  0

+  7 22  1  0

+  7 23  1  0

+  7 24  1  0

+  8 25  1  0

+  8 26  1  0

+  8 27  1  0

+  9 28  1  0

+  9 29  1  0

+ 10 30  1  0

+ 10 31  1  0

+ 11 32  1  0

+ 11 33  1  0

+ 13 34  1  0

+ 13 35  1  0

+ 14 36  1  0

+ 15 37  1  0

+ 15 38  1  0

+ 15 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+89-65-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 20                          1 V2000

+    0.3097   -0.0460    0.7086 C   0  0  2

+   -0.7457   -1.0146    0.2282 C   0  0  0

+   -0.2542    1.2623    0.5734 O   0  0  0

+    1.5499   -0.1612   -0.1800 C   0  0  1

+   -1.8082   -0.2731   -0.1413 C   0  0  0

+   -0.6438   -2.3606    0.1784 O   0  0  0

+   -1.4984    1.1355    0.0745 C   0  0  0

+    2.5550    0.9267    0.2038 C   0  0  0

+    2.1473   -1.4467    0.0003 O   0  0  0

+   -2.9812   -0.7600   -0.6355 O   0  0  0

+   -2.2532    2.0601   -0.1614 O   0  0  0

+    3.7133    0.8191   -0.6261 O   0  0  0

+    0.6264   -0.9861    0.0000 H   0  0  0

+    1.1947    0.7651    0.0000 H   0  0  0

+   -0.5689   -3.3498    0.0000 H   0  0  0

+    2.8580    1.8714    0.0000 H   0  0  0

+    1.6981    1.4266    0.0000 H   0  0  0

+    2.5654   -2.3464    0.0000 H   0  0  0

+   -3.8975   -1.1403    0.0000 H   0  0  0

+    4.7011    0.7273    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  4  9  1  0

+  5 10  1  0

+  7 11  2  0

+  8 12  1  0

+  5  7  1  0

+  1 13  1  0

+  4 14  1  0

+  6 15  1  0

+  8 16  1  0

+  8 17  1  0

+  9 18  1  0

+ 10 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+932-53-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -0.7372    0.7950    0.0017 C   0  0  0

+   -1.1807   -0.6021    0.0004 C   0  0  0

+    0.5846    1.0652    0.0016 N   0  0  0

+   -1.5512    1.6998   -0.0022 O   0  0  0

+   -0.2859   -1.5507   -0.0009 N   0  0  0

+   -2.6499   -0.9374    0.0010 C   0  0  0

+    1.4781    0.0583    0.0003 C   0  0  0

+    1.0756   -1.2249   -0.0009 N   0  0  0

+    2.6671    0.3129   -0.0002 O   0  0  0

+    0.9038    2.0230    0.0000 H   0  0  0

+   -2.8745    0.0469    0.0000 H   0  0  0

+   -3.6342   -1.1620    0.0000 H   0  0  0

+   -2.4253   -1.9217    0.0000 H   0  0  0

+    1.7644   -1.9630    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  5  8  1  0

+  7  9  2  0

+  7  8  1  0

+  3 10  1  0

+  6 11  1  0

+  6 12  1  0

+  6 13  1  0

+  8 14  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+951-78-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+    0.5284   -0.5009    0.4894 C   0  0  2

+   -0.8509   -0.0901    0.2153 N   0  0  0

+    1.3861    0.6611    0.4874 O   0  0  0

+    1.0460   -1.3755   -0.6740 C   0  0  0

+   -1.8616   -0.9439    0.4599 C   0  0  0

+   -1.0996    1.1602   -0.2818 C   0  0  0

+    2.7133    0.1538    0.2286 C   0  0  1

+    2.5165   -0.9349   -0.8495 C   0  0  1

+   -3.1380   -0.5925    0.2174 N   0  0  0

+   -1.6184   -2.0485    0.9059 O   0  0  0

+   -2.3708    1.5387   -0.5343 C   0  0  0

+    3.5876    1.2763   -0.3340 C   0  0  0

+    3.3807   -2.0393   -0.5746 O   0  0  0

+   -3.4245    0.6286   -0.2777 C   0  0  0

+    3.6960    2.3247    0.6310 O   0  0  0

+   -4.5791    0.9473   -0.4974 O   0  0  0

+   -0.0827   -1.2835    0.0000 H   0  0  0

+    0.1534   -1.8103    0.0000 H   0  0  0

+    1.4071   -2.3004    0.0000 H   0  0  0

+   -0.3656    1.8289    0.0000 H   0  0  0

+    3.6198   -0.2513    0.0000 H   0  0  0

+    3.4803   -0.6964    0.0000 H   0  0  0

+   -3.8534   -1.2811    0.0000 H   0  0  0

+   -2.5792    2.5095    0.0000 H   0  0  0

+    4.1248    0.4413    0.0000 H   0  0  0

+    4.5534    1.5069    0.0000 H   0  0  0

+    3.9926   -2.8213    0.0000 H   0  0  0

+    3.7981    3.3124    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

+  5 10  2  0

+  6 11  2  0

+  7 12  1  0

+  8 13  1  0

+  9 14  1  0

+ 12 15  1  0

+ 14 16  2  0

+  7  8  1  0

+ 11 14  1  0

+  1 17  1  0

+  4 18  1  0

+  4 19  1  0

+  6 20  1  0

+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+958-09-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 33                          1 V2000

+   -0.2875   -0.1863    0.0308 N   0  0  0

+   -1.5326    0.3204   -0.2437 C   0  0  0

+    0.9952    0.4357   -0.3069 C   0  0  2

+   -0.4629   -1.3717    0.6805 C   0  0  0

+   -2.4513   -0.6136    0.2637 C   0  0  0

+   -1.9890    1.4179   -0.8387 N   0  0  0

+    1.9862   -0.5921   -0.5242 O   0  0  0

+    1.5155    1.2351    0.9083 C   0  0  0

+   -1.7331   -1.6190    0.8191 N   0  0  0

+   -3.8226   -0.3424    0.1171 C   0  0  0

+   -3.2829    1.6303   -0.9530 C   0  0  0

+    3.2596    0.0575   -0.3186 C   0  0  1

+    3.0395    0.9805    0.9004 C   0  0  1

+   -4.1841    0.7815   -0.4928 N   0  0  0

+   -4.7742   -1.2251    0.5971 N   0  0  0

+    4.3188   -0.9928    0.0217 C   0  0  0

+    3.7276    2.2156    0.6931 O   0  0  0

+    4.4580   -1.9009   -1.0728 O   0  0  0

+    0.3484    1.1693    0.0000 H   0  0  0

+    0.2442   -2.0474    0.0000 H   0  0  0

+    1.8070    2.1687    0.0000 H   0  0  0

+    0.6306    1.6515    0.0000 H   0  0  0

+   -3.5685    2.5657    0.0000 H   0  0  0

+    4.1123    0.5365    0.0000 H   0  0  0

+    4.0083    0.8468    0.0000 H   0  0  0

+   -5.7087   -0.9367    0.0000 H   0  0  0

+   -4.5567   -2.1786    0.0000 H   0  0  0

+    5.2845   -1.1476    0.0000 H   0  0  0

+    4.7618   -0.1209    0.0000 H   0  0  0

+    4.2036    3.0700    0.0000 H   0  0  0

+    4.6062   -2.8676    0.0000 H   0  0  0

+  1  2  1  0

+  3  1  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  8 13  1  0

+ 10 14  2  0

+ 10 15  1  0

+ 12 16  1  0

+ 13 17  1  0

+ 16 18  1  0

+  5  9  1  0

+ 11 14  1  0

+ 12 13  1  0

+  3 19  1  0

+  4 20  1  0

+  8 21  1  0

+  8 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+96-50-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+   -0.8965   -0.1610    0.0017 C   0  0  0

+   -0.1713   -1.2632    0.0009 N   0  0  0

+    0.3208    1.0774    0.0003 S   0  0  0

+   -2.2760   -0.0262   -0.0016 N   0  0  0

+    1.1477   -1.2126   -0.0005 C   0  0  0

+    1.7475    0.0017   -0.0012 C   0  0  0

+   -2.7008    0.9095    0.0000 H   0  0  0

+   -2.8739   -0.8620    0.0000 H   0  0  0

+    1.7067   -2.0749    0.0000 H   0  0  0

+    2.7474    0.2390    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  6  2  0

+  4  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+100-11-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -2.2857    0.0002    0.1074 C   0  0  0

+   -1.6190   -1.1969    0.2918 C   0  0  0

+   -1.6191    1.1974    0.2882 C   0  0  0

+   -3.7116   -0.0004   -0.2896 N   0  3  0

+   -0.2860   -1.1964    0.6569 C   0  0  0

+   -0.2857    1.1979    0.6534 C   0  0  0

+   -4.2990    1.0542   -0.4520 O   0  0  0

+   -4.2977   -1.0554   -0.4538 O   0  5  0

+    0.3808    0.0011    0.8377 C   0  0  0

+    1.8344    0.0017    1.2353 C   0  0  0

+    2.9555   -0.0004   -0.3797 Br  0  0  0

+   -2.1394   -2.0828    0.0000 H   0  0  0

+   -2.1399    2.0830    0.0000 H   0  0  0

+    0.2348   -2.0820    0.0000 H   0  0  0

+    0.2347    2.0838    0.0000 H   0  0  0

+    2.3491    0.8909    0.0000 H   0  0  0

+    1.3210    0.8916    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  3  6  1  0

+  4  7  2  0

+  4  8  1  0

+  5  9  1  0

+  9 10  1  0

+ 10 11  1  0

+  6  9  2  0

+  2 12  1  0

+  3 13  1  0

+  5 14  1  0

+  6 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+105-54-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 19                          1 V2000

+   -0.0051   -0.1391   -0.0011 C   0  0  0

+   -1.2717    0.6775    0.0007 C   0  0  0

+    1.1889    0.4742    0.0003 O   0  0  0

+   -0.0644   -1.3459    0.0013 O   0  0  0

+   -2.4820   -0.2585   -0.0014 C   0  0  0

+    2.4092   -0.3126   -0.0014 C   0  0  0

+   -3.7679    0.5706    0.0004 C   0  0  0

+    3.6195    0.6233    0.0006 C   0  0  0

+   -0.5558    1.5521    0.0000 H   0  0  0

+   -2.0598    1.4877    0.0000 H   0  0  0

+   -3.1979   -1.1331    0.0000 H   0  0  0

+   -1.6939   -1.0687    0.0000 H   0  0  0

+    1.6933   -1.1872    0.0000 H   0  0  0

+    3.1973   -1.1228    0.0000 H   0  0  0

+   -3.1554    1.5205    0.0000 H   0  0  0

+   -4.7178    1.1831    0.0000 H   0  0  0

+   -4.3804   -0.3793    0.0000 H   0  0  0

+    4.3109   -0.2708    0.0000 H   0  0  0

+    4.5136    1.3147    0.0000 H   0  0  0

+    2.9281    1.5174    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  5  7  1  0

+  6  8  1  0

+  2  9  1  0

+  2 10  1  0

+  5 11  1  0

+  5 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  7 17  1  0

+  8 18  1  0

+  8 19  1  0

+  8 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+107-13-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  6                          1 V2000

+    0.7917   -0.5149    0.0000 C   0  0  0

+   -0.5848   -0.1199    0.0000 C   0  0  0

+    1.7490    0.4092    0.0000 C   0  0  0

+   -1.6767    0.1934    0.0000 N   0  0  0

+    1.0329   -1.4832    0.0000 H   0  0  0

+    2.7082    0.1340    0.0000 H   0  0  0

+    1.5078    1.3775    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  2  4  3  0

+  1  5  1  0

+  3  6  1  0

+  3  7  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1122-54-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.2486    0.0094    0.0033 C   0  0  0

+    0.4708   -1.1920    0.0029 C   0  0  0

+    0.4725    1.2103    0.0009 C   0  0  0

+   -1.7241    0.0103    0.0001 C   0  0  0

+    1.8515   -1.1451    0.0003 C   0  0  0

+    1.8526    1.1618   -0.0017 C   0  0  0

+   -2.4768    1.3159    0.0005 C   0  0  0

+   -2.3288   -1.0357   -0.0029 O   0  0  0

+    2.4899    0.0079   -0.0020 N   0  0  0

+   -0.0247   -2.1020    0.0000 H   0  0  0

+   -0.0219    2.1208    0.0000 H   0  0  0

+    2.3927   -2.0287    0.0000 H   0  0  0

+    2.3947    2.0448    0.0000 H   0  0  0

+   -1.5792    1.8334    0.0000 H   0  0  0

+   -2.9943    2.2135    0.0000 H   0  0  0

+   -3.3744    0.7984    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  4  8  2  0

+  5  9  2  0

+  6  9  1  0

+  2 10  1  0

+  3 11  1  0

+  5 12  1  0

+  6 13  1  0

+  7 14  1  0

+  7 15  1  0

+  7 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1837-57-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 47                          1 V2000

+   -4.1624    0.3804   -0.2207 C   0  0  0

+   -4.8963   -0.6736    0.3814 C   0  0  0

+   -2.8491    0.1519   -0.6814 C   0  0  0

+   -4.7497    1.6518   -0.3491 C   0  0  0

+   -4.3690   -1.8906    0.5246 N   0  0  0

+   -6.2080   -0.4191    0.8344 C   0  0  0

+   -2.3136   -1.1378   -0.5202 C   0  0  0

+   -2.1147    1.1601   -1.2708 N   0  0  0

+   -6.0190    1.8601    0.1061 C   0  0  0

+   -3.1357   -2.1734    0.1113 C   0  0  0

+   -6.7479    0.8190    0.6906 C   0  0  0

+   -1.0136   -1.4551   -0.9497 C   0  0  0

+   -6.5849    3.0901   -0.0185 O   0  0  0

+   -2.5910   -3.4605    0.2685 C   0  0  0

+   -0.5356   -2.7145   -0.7744 C   0  0  0

+   -7.8971    2.9996    0.5401 C   0  0  0

+   -1.3110   -3.7127   -0.1719 C   0  0  0

+   -8.5926    4.3580    0.4311 C   0  0  0

+   -0.7752   -4.9891   -0.0137 N   0  0  0

+   11.9248    1.6224   -0.0014 C   0  0  0

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+   13.3088    1.1127   -0.4084 C   0  0  0

+   11.2285    2.0865   -1.1597 O   0  0  0

+   11.6114   -0.0913    1.7481 O   0  0  0

+   10.1005    0.1392    0.1521 O   0  0  0

+   -4.1459    2.4455    0.0000 H   0  0  0

+   -6.8317   -1.1973    0.0000 H   0  0  0

+   -1.1230    1.0546    0.0000 H   0  0  0

+   -2.5192    2.0716    0.0000 H   0  0  0

+   -7.7402    0.9184    0.0000 H   0  0  0

+   -0.3532   -0.7078    0.0000 H   0  0  0

+   -3.2200   -4.2344    0.0000 H   0  0  0

+    0.4506   -2.8624    0.0000 H   0  0  0

+   -8.8378    2.6685    0.0000 H   0  0  0

+   -7.6954    2.0229    0.0000 H   0  0  0

+   -7.7049    4.8125    0.0000 H   0  0  0

+   -9.0471    5.2457    0.0000 H   0  0  0

+   -9.4803    3.9035    0.0000 H   0  0  0

+   -1.3785   -5.7831    0.0000 H   0  0  0

+    0.2141   -5.1146    0.0000 H   0  0  0

+   12.3768    2.5113    0.0000 H   0  0  0

+   12.9642    0.1769    0.0000 H   0  0  0

+   14.2446    0.7681    0.0000 H   0  0  0

+   13.6534    2.0485    0.0000 H   0  0  0

+   10.3987    2.6396    0.0000 H   0  0  0

+   12.2272   -0.8757    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

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+  7 12  2  0

+  9 13  1  0

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+ 12 15  1  0

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+ 16 18  1  0

+ 17 19  1  0

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+ 20 23  1  0

+ 21 24  1  0

+ 21 25  2  0

+  7 10  1  0

+  9 11  1  0

+ 15 17  2  0

+  4 26  1  0

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+  8 28  1  0

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+ 22 42  1  0

+ 22 43  1  0

+ 22 44  1  0

+ 23 45  1  0

+ 24 46  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2402-78-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+   -0.0001   -0.5433    0.0000 N   0  0  0

+   -1.1526    0.0997    0.0001 C   0  0  0

+    1.1526    0.0998    0.0001 C   0  0  0

+   -1.1910    1.4828   -0.0001 C   0  0  0

+   -2.6372   -0.8000    0.0000 Cl  0  0  0

+    1.1911    1.4824   -0.0001 C   0  0  0

+    2.6372   -0.8000    0.0000 Cl  0  0  0

+   -0.0001    2.1919    0.0000 C   0  0  0

+   -2.1010    1.9835    0.0000 H   0  0  0

+    2.1011    1.9830    0.0000 H   0  0  0

+    0.0000    3.2305    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  2  4  1  0

+  2  5  1  0

+  3  6  2  0

+  3  7  1  0

+  4  8  2  0

+  6  8  1  0

+  4  9  1  0

+  6 10  1  0

+  8 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+311-45-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 32                          1 V2000

+   -1.9618   -0.2707   -0.1109 P   0  0  0

+   -1.0203   -1.1878   -1.0408 O   0  0  0

+   -1.7557    1.2778   -0.5003 O   0  0  0

+   -3.5022   -0.6805   -0.3371 O   0  0  0

+   -1.6006   -0.4744    1.3098 O   0  0  0

+    0.2647   -0.8851   -0.7184 C   0  0  0

+   -1.0186    1.8775    0.5670 C   0  0  0

+   -4.2696    0.0530    0.6195 C   0  0  0

+    0.8392   -1.4218    0.4244 C   0  0  0

+    1.0061   -0.0431   -1.5349 C   0  0  0

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+   -5.7513   -0.2923    0.4576 C   0  0  0

+    2.1460   -1.1128    0.7497 C   0  0  0

+    2.3121    0.2627   -1.2053 C   0  0  0

+    2.8809   -0.2695   -0.0627 C   0  0  0

+    4.2805    0.0598    0.2881 N   0  3  0

+    4.9289    0.8027   -0.4269 O   0  0  0

+    4.7840   -0.4121    1.2918 O   0  5  0

+   -0.6598    1.0373    0.0000 H   0  0  0

+   -0.1121    1.9908    0.0000 H   0  0  0

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+   -5.9586    0.5974    0.0000 H   0  0  0

+   -6.6410   -0.4996    0.0000 H   0  0  0

+   -5.5440   -1.1820    0.0000 H   0  0  0

+    2.6181   -1.8949    0.0000 H   0  0  0

+    2.5479    1.1453    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  2  0

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+  3  7  1  0

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+  6  9  2  0

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+ 12 28  1  0

+ 12 29  1  0

+ 12 30  1  0

+ 13 31  1  0

+ 14 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+32795-47-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 48 49                          1 V2000

+   -4.9054   -0.3518   -0.3750 C   0  0  0

+   -5.9345    0.7074   -0.6804 C   0  0  0

+   -3.7583   -0.0449    0.3252 C   0  0  0

+   -5.1301   -1.6494   -0.8046 C   0  0  0

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+   -5.6817    1.9319    0.2011 C   0  0  0

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+   -8.3179    0.3175   -1.3385 C   0  0  0

+   -4.2736    2.3301    0.0630 N   0  0  0

+   -3.0509   -2.3420    0.1531 C   0  0  0

+   -1.6603   -0.7401    1.2984 N   0  0  0

+   -8.8362   -0.9813    1.0464 C   0  0  0

+   -9.5816   -0.1808   -1.0835 C   0  0  0

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+   -6.8885   -1.1709    0.0000 H   0  0  0

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+   -2.3373   -2.9991    0.0000 H   0  0  0

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+   -4.0190    4.5792    0.0000 H   0  0  0

+   -5.0920    3.7244    0.0000 H   0  0  0

+  -10.6802   -1.3177    0.0000 H   0  0  0

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+    9.3916   -0.7130    0.0000 H   0  0  0

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+  1  2  1  0

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+ 23 47  1  0

+ 25 48  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+562-10-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 56                          1 V2000

+   -5.0666   -0.3082    0.5837 C   0  0  0

+   -5.5855   -1.6760    0.2218 C   0  0  0

+   -3.6695   -0.1419    0.0439 C   0  0  0

+   -5.9182    0.6896    0.0169 O   0  0  0

+   -5.0465   -0.1567    2.1061 C   0  0  0

+   -6.9284   -1.8557   -0.0514 C   0  0  0

+   -4.7172   -2.7500    0.1576 C   0  0  0

+   -2.5863   -0.3371    0.8800 C   0  0  0

+   -3.4944    0.1829   -1.2220 N   0  0  0

+   -5.0951    1.8230   -0.2657 C   0  0  0

+   -7.4044   -3.1106   -0.3834 C   0  0  0

+   -5.1931   -4.0045   -0.1743 C   0  0  0

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+   -5.9502    2.9342   -0.8781 C   0  0  0

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+   -7.7848    4.3831   -0.5765 C   0  0  0

+   11.4908    0.6077    0.2241 C   0  0  0

+   10.5454   -0.5801    0.0336 C   0  0  0

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+    9.3024   -0.3703    0.8595 C   0  0  0

+   13.7102    1.3189   -0.5909 O   0  0  0

+   12.8513   -0.5993   -1.2738 O   0  0  0

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+    9.1848    0.6269    1.5315 O   0  0  0

+   -4.0684   -0.2865    0.0000 H   0  0  0

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+   -6.0246   -0.0269    0.0000 H   0  0  0

+   -7.5416   -1.0827    0.0000 H   0  0  0

+   -3.7429   -2.5941    0.0000 H   0  0  0

+   -2.6147   -1.3234    0.0000 H   0  0  0

+   -4.3557    1.1696    0.0000 H   0  0  0

+   -4.3742    2.4966    0.0000 H   0  0  0

+   -8.3788   -3.2660    0.0000 H   0  0  0

+   -4.5796   -4.7773    0.0000 H   0  0  0

+   -0.7089   -0.9678    0.0000 H   0  0  0

+   -2.2793    1.3257    0.0000 H   0  0  0

+   -5.0138    3.2452    0.0000 H   0  0  0

+   -5.9358    3.9208    0.0000 H   0  0  0

+   -6.9026   -5.1019    0.0000 H   0  0  0

+   -0.3011    0.6498    0.0000 H   0  0  0

+   -5.6691    3.1994    0.0000 H   0  0  0

+   -5.6023    4.5932    0.0000 H   0  0  0

+   -6.9961    4.6600    0.0000 H   0  0  0

+   -6.9890    4.9664    0.0000 H   0  0  0

+   -8.3681    5.1789    0.0000 H   0  0  0

+   -8.5806    3.7998    0.0000 H   0  0  0

+   11.8157    1.5394    0.0000 H   0  0  0

+   10.6268    1.0841    0.0000 H   0  0  0

+   10.2205   -1.5118    0.0000 H   0  0  0

+   11.4094   -1.0565    0.0000 H   0  0  0

+   14.4280    1.9959    0.0000 H   0  0  0

+    7.6082   -1.9683    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

+  3  8  1  0

+  3  9  2  0

+  4 10  1  0

+  6 11  1  0

+  7 12  2  0

+  8 13  2  0

+  9 14  1  0

+ 10 15  1  0

+ 11 16  2  0

+ 13 17  1  0

+ 15 18  1  0

+ 18 19  1  0

+ 18 20  1  0

+ 21 22  1  0

+ 21 23  1  0

+ 22 24  1  0

+ 23 25  1  0

+ 23 26  2  0

+ 24 27  1  0

+ 24 28  2  0

+ 12 16  1  0

+ 14 17  2  0

+  5 29  1  0

+  5 30  1  0

+  5 31  1  0

+  6 32  1  0

+  7 33  1  0

+  8 34  1  0

+ 10 35  1  0

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+ 11 37  1  0

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+ 21 51  1  0

+ 21 52  1  0

+ 22 53  1  0

+ 22 54  1  0

+ 25 55  1  0

+ 27 56  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+57-55-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 12                          1 V2000

+    0.5329    0.0807   -0.3535 C   0  0  0

+   -0.6995    0.7345    0.2747 C   0  0  0

+    1.7834    0.8728    0.0334 C   0  0  0

+    0.6538   -1.2618    0.1208 O   0  0  0

+   -1.8675   -0.0053   -0.0867 O   0  0  0

+   -0.3347   -0.4957    0.0000 H   0  0  0

+   -0.0604    1.5570    0.0000 H   0  0  0

+   -1.3999    1.5055    0.0000 H   0  0  0

+    2.3408   -0.0071    0.0000 H   0  0  0

+    2.6633    1.4302    0.0000 H   0  0  0

+    1.2260    1.7527    0.0000 H   0  0  0

+    0.7472   -2.2992    0.0000 H   0  0  0

+   -2.7475   -0.5627    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+615-50-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+   -6.9241    0.0052   -0.0962 S   0  0  0

+   -7.7561   -0.9622    0.7334 O   0  0  0

+   -5.6801   -0.7421   -0.5549 O   0  0  0

+   -7.6808    0.2543   -1.2729 O   0  0  0

+   -6.4655    0.9972    0.8121 O   0  0  0

+    5.5758    1.0716   -0.0915 C   0  0  0

+    4.8166    0.1888    0.6655 C   0  0  0

+    6.7726    0.6570   -0.6413 C   0  0  0

+    5.0904    2.4802   -0.3180 C   0  0  0

+    5.2611   -1.1106    0.8695 C   0  0  0

+    3.6034    0.6093    1.2234 N   0  0  0

+    7.2171   -0.6428   -0.4373 C   0  0  0

+    6.4582   -1.5253    0.3195 C   0  0  0

+    8.4304   -1.0633   -0.9951 N   0  0  0

+   -8.3801   -1.6877    0.0000 H   0  0  0

+   -4.8598   -1.2349    0.0000 H   0  0  0

+    7.4506    1.3323    0.0000 H   0  0  0

+    5.9952    2.7920    0.0000 H   0  0  0

+    4.7786    3.3850    0.0000 H   0  0  0

+    4.1856    2.1684    0.0000 H   0  0  0

+    4.5831   -1.7860    0.0000 H   0  0  0

+    3.4227    1.5491    0.0000 H   0  0  0

+    2.8799   -0.0171    0.0000 H   0  0  0

+    6.7075   -2.4492    0.0000 H   0  0  0

+    8.6111   -2.0031    0.0000 H   0  0  0

+    9.1539   -0.4369    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  1  5  2  0

+  6  7  1  0

+  6  8  2  0

+  6  9  1  0

+  7 10  2  0

+  7 11  1  0

+  8 12  1  0

+ 10 13  1  0

+ 12 14  1  0

+ 12 13  2  0

+  2 15  1  0

+  3 16  1  0

+  8 17  1  0

+  9 18  1  0

+  9 19  1  0

+  9 20  1  0

+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+78-83-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 14                          1 V2000

+    0.5725    0.0000   -0.3520 C   0  0  0

+   -0.6358   -0.6965    0.2771 C   0  0  0

+    0.6499    1.4422    0.1529 C   0  0  0

+    1.8506   -0.7457    0.0369 C   0  0  0

+   -1.8295    0.0000   -0.0862 O   0  0  0

+   -0.3347    0.5571    0.0000 H   0  0  0

+   -1.3228   -1.5098    0.0000 H   0  0  0

+    0.0469   -1.5134    0.0000 H   0  0  0

+    1.7130    1.3851    0.0000 H   0  0  0

+    0.7070    2.5053    0.0000 H   0  0  0

+   -0.4132    1.4993    0.0000 H   0  0  0

+    1.3141   -1.6652    0.0000 H   0  0  0

+    2.7701   -1.2822    0.0000 H   0  0  0

+    2.3871    0.1738    0.0000 H   0  0  0

+   -2.7490    0.5365    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  4 13  1  0

+  4 14  1  0

+  5 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+80-71-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 16                          1 V2000

+   -0.1457   -0.5605   -0.0016 C   0  0  0

+   -1.1693    0.2866   -0.0006 C   0  0  0

+    1.1430    0.1322   -0.0006 C   0  0  0

+   -0.2802   -1.9140    0.0021 O   0  0  0

+   -0.6758    1.7115    0.0012 C   0  0  0

+   -2.6205   -0.1198   -0.0012 C   0  0  0

+    0.8600    1.6192    0.0012 C   0  0  0

+    2.2381   -0.3898   -0.0009 O   0  0  0

+   -0.3903   -3.0223    0.0000 H   0  0  0

+   -0.5081    2.8126    0.0000 H   0  0  0

+   -1.7571    1.9787    0.0000 H   0  0  0

+   -2.9209    0.9527    0.0000 H   0  0  0

+   -3.6930   -0.4202    0.0000 H   0  0  0

+   -2.3201   -1.1923    0.0000 H   0  0  0

+    1.9676    1.7363    0.0000 H   0  0  0

+    0.8348    2.7327    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

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+  5  7  1  0

+  4  9  1  0

+  5 10  1  0

+  5 11  1  0

+  6 12  1  0

+  6 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+90-33-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+   -0.1630    0.6110   -0.0040 C   0  0  0

+   -0.0309   -0.7900   -0.0021 C   0  0  0

+    0.9399    1.3900   -0.0026 O   0  0  0

+   -1.4296    1.1756   -0.0017 C   0  0  0

+    1.3110   -1.3761    0.0010 C   0  0  0

+   -1.1716   -1.6013   -0.0026 C   0  0  0

+    2.1727    0.8592    0.0007 C   0  0  0

+   -2.5475    0.3577    0.0026 C   0  0  0

+    2.3784   -0.5358    0.0018 C   0  0  0

+    1.5028   -2.8709    0.0037 C   0  0  0

+   -2.4105   -1.0292   -0.0051 C   0  0  0

+    3.1383    1.6014    0.0015 O   0  0  0

+   -3.7868    0.9117    0.0054 O   0  0  0

+   -1.5397    2.2092    0.0000 H   0  0  0

+   -1.0753   -2.6363    0.0000 H   0  0  0

+    3.3442   -0.9201    0.0000 H   0  0  0

+    0.4718   -3.0032    0.0000 H   0  0  0

+    1.6351   -3.9019    0.0000 H   0  0  0

+    2.5338   -2.7386    0.0000 H   0  0  0

+   -3.2575   -1.6317    0.0000 H   0  0  0

+   -4.7358    1.3359    0.0000 H   0  0  0

+  1  2  2  0

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+  4 14  1  0

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+  9 16  1  0

+ 10 17  1  0

+ 10 18  1  0

+ 10 19  1  0

+ 11 20  1  0

+ 13 21  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+91-66-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -0.1675    0.0015   -0.0010 C   0  0  0

+    1.2292   -0.0005   -0.0008 N   0  0  0

+   -0.8642   -0.5642   -1.0611 C   0  0  0

+   -0.8632    0.5641    1.0619 C   0  0  0

+    1.9603   -0.9491    0.8429 C   0  0  0

+    1.9631    0.9461   -0.8443 C   0  0  0

+   -2.2454   -0.5610   -1.0579 C   0  0  0

+   -2.2440    0.5639    1.0587 C   0  0  0

+    1.9739   -2.3237    0.1711 C   0  0  0

+    1.9876    2.3186   -0.1685 C   0  0  0

+   -2.9346    0.0044   -0.0010 C   0  0  0

+   -0.5648   -1.4112    0.0000 H   0  0  0

+   -0.5637    1.4110    0.0000 H   0  0  0

+    2.8190   -1.2130    0.0000 H   0  0  0

+    2.4721   -0.2108    0.0000 H   0  0  0

+    2.4715    0.2055    0.0000 H   0  0  0

+    2.8234    1.2046    0.0000 H   0  0  0

+   -2.5489   -1.4065    0.0000 H   0  0  0

+   -2.5440    1.4106    0.0000 H   0  0  0

+    1.0756   -2.3326    0.0000 H   0  0  0

+    1.9828   -3.2220    0.0000 H   0  0  0

+    2.8722   -2.3148    0.0000 H   0  0  0

+    2.8858    2.3026    0.0000 H   0  0  0

+    2.0036    3.2168    0.0000 H   0  0  0

+    1.0894    2.3346    0.0000 H   0  0  0

+   -3.8329    0.0072    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

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+  3  7  1  0

+  4  8  2  0

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+  9 20  1  0

+  9 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+96-12-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 10                          1 V2000

+   -0.4994    0.7407   -0.0509 C   0  0  0

+   -1.7184    1.4129    0.5840 C   0  0  0

+    0.7666    1.1763    0.6896 C   0  0  0

+   -0.6905   -1.2122    0.0706 Br  0  0  0

+   -3.2103    0.8995   -0.2886 Cl  0  0  0

+    2.3330    0.3126   -0.1263 Br  0  0  0

+   -0.3974    1.9196    0.0000 H   0  0  0

+   -0.9126    2.2795    0.0000 H   0  0  0

+   -2.3635    2.4049    0.0000 H   0  0  0

+    1.5724    2.0429    0.0000 H   0  0  0

+    0.1215    2.1683    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  1  7  1  0

+  2  8  1  0

+  2  9  1  0

+  3 10  1  0

+  3 11  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97-88-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    1.2895   -0.3784   -0.0013 C   0  0  0

+    0.0970    0.2500   -0.0003 O   0  0  0

+    2.5328    0.4050   -0.0004 C   0  0  0

+    1.3365   -1.5928    0.0022 O   0  0  0

+   -1.1315   -0.5241   -0.0012 C   0  0  0

+    2.4746    1.9109    0.0015 C   0  0  0

+    3.7102   -0.2154   -0.0014 C   0  0  0

+   -2.3320    0.4245    0.0002 C   0  0  0

+   -3.6264   -0.3911   -0.0007 C   0  0  0

+   -4.8269    0.5574    0.0007 C   0  0  0

+   -1.9082   -1.3061    0.0000 H   0  0  0

+   -0.4423   -1.3842    0.0000 H   0  0  0

+    3.5759    1.9535    0.0000 H   0  0  0

+    2.4320    3.0122    0.0000 H   0  0  0

+    1.3733    1.8683    0.0000 H   0  0  0

+    3.7528   -1.3167    0.0000 H   0  0  0

+    4.6427    0.3721    0.0000 H   0  0  0

+   -1.5553    1.2065    0.0000 H   0  0  0

+   -3.0212    1.2846    0.0000 H   0  0  0

+   -4.4030   -1.1731    0.0000 H   0  0  0

+   -2.9372   -1.2512    0.0000 H   0  0  0

+   -4.1436    1.4222    0.0000 H   0  0  0

+   -5.6917    1.2407    0.0000 H   0  0  0

+   -5.5102   -0.3074    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  3  6  1  0

+  3  7  2  0

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+  8 19  1  0

+  9 20  1  0

+  9 21  1  0

+ 10 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+101-26-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 27                          1 V2000

+   -4.2575   -0.9586    0.0337 C   0  0  0

+   -5.1690    0.0167    0.2905 O   0  0  0

+   -3.1502   -1.1199    0.8532 C   0  0  0

+   -4.4250   -1.8129   -1.0516 C   0  0  0

+   -4.9774    1.2606   -0.1889 C   0  0  0

+   -2.2639   -2.0647    0.6084 N   0  3  0

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+   -5.8206    2.2534    0.1570 N   0  0  0

+   -4.0442    1.4878   -0.9334 O   0  0  0

+   -2.3903   -2.8873   -0.4142 C   0  0  0

+   -1.1069   -2.2039    1.4963 C   0  0  0

+   -6.9457    1.9796    1.0545 C   0  0  0

+   -5.6122    3.6065   -0.3645 C   0  0  0

+    8.7241    0.4063   -0.0274 Br  0  0  0

+   -2.7458   -0.3451    0.0000 H   0  0  0

+   -5.2626   -2.0626    0.0000 H   0  0  0

+   -3.8444   -3.5815    0.0000 H   0  0  0

+   -1.8510   -3.5750    0.0000 H   0  0  0

+   -1.2113   -3.0717    0.0000 H   0  0  0

+   -0.2391   -2.3083    0.0000 H   0  0  0

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+  1  2  1  0

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+ 12 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 13 27  1  0

+ 14 28  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+10510-77-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 43                          1 V2000

+   -5.6631   -1.2499   -0.1584 C   0  0  0

+   -6.5624   -0.3189   -0.4571 N   0  3  0

+   -4.3922   -0.8742    0.4733 C   0  0  0

+   -5.9013   -2.6119   -0.4432 C   0  0  0

+   -6.3038    0.9548   -0.1803 C   0  0  0

+   -7.8304   -0.6939   -1.0878 C   0  0  0

+   -4.1337    0.3990    0.7505 N   0  0  0

+   -3.4593   -1.8896    0.7759 C   0  0  0

+   -4.9609   -3.5375   -0.1258 C   0  0  0

+   -5.0330    1.3303    0.4513 C   0  0  0

+   -7.2355    1.9703   -0.4839 C   0  0  0

+   -8.8713   -0.9870   -0.0055 C   0  0  0

+   -3.7543   -3.1807    0.4792 C   0  0  0

+   -4.7915    2.6924    0.7307 C   0  0  0

+   -6.9394    3.2619   -0.1882 C   0  0  0

+   -5.7313    3.6188    0.4122 C   0  0  0

+    9.8018   -0.7162    0.1019 O   0  0  0

+    8.8201    0.3584   -0.3429 S   0  0  0

+   10.9247   -0.0398    0.6708 C   0  0  0

+    8.3469    0.9671    0.8508 O   0  0  0

+    9.4533    1.0387   -1.4179 O   0  0  0

+    7.6173   -0.3480   -0.9518 O   0  0  0

+   11.9552   -1.0685    1.1409 C   0  0  0

+   -6.8448   -2.9142    0.0000 H   0  0  0

+   -8.0705   -1.6551    0.0000 H   0  0  0

+   -7.1150   -1.3793    0.0000 H   0  0  0

+   -2.5017   -1.6356    0.0000 H   0  0  0

+   -5.2012   -4.4986    0.0000 H   0  0  0

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+   -9.1398   -0.0334    0.0000 H   0  0  0

+   -9.8249   -1.2555    0.0000 H   0  0  0

+   -8.6028   -1.9406    0.0000 H   0  0  0

+   -3.0321   -3.8589    0.0000 H   0  0  0

+   -3.8476    2.9933    0.0000 H   0  0  0

+   -7.6613    3.9404    0.0000 H   0  0  0

+   -5.4905    4.5798    0.0000 H   0  0  0

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+   11.2553   -1.7697    0.0000 H   0  0  0

+   12.6564   -1.7684    0.0000 H   0  0  0

+   12.6551   -0.3673    0.0000 H   0  0  0

+    6.7630   -0.8497    0.0000 H   0  0  0

+  1  2  2  0

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+  7 10  1  0

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+ 19 37  1  0

+ 19 38  1  0

+ 23 39  1  0

+ 23 40  1  0

+ 23 41  1  0

+ 22 42  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+107-06-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  8  7                          1 V2000

+    0.4913    0.5864    0.0000 C   0  0  0

+   -0.4913   -0.5864    0.0000 C   0  0  0

+    2.1803   -0.0447    0.0000 Cl  0  0  0

+   -2.1803    0.0447    0.0000 Cl  0  0  0

+    1.1048    1.7915    0.0000 H   0  0  0

+   -0.6368    1.3321    0.0000 H   0  0  0

+   -1.1048   -1.7915    0.0000 H   0  0  0

+    0.6368   -1.3321    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  1  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1070-11-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 42 39                          1 V2000

+   -3.7064   -2.8122   -0.1449 C   0  0  2

+   -4.0511   -1.5426    0.5089 N   0  0  0

+   -4.1406   -3.9785    0.7452 C   0  0  0

+   -2.1942   -2.8767   -0.3684 C   0  0  0

+   -4.9818   -0.8448   -0.3882 C   0  0  0

+   -5.5350   -4.4483    0.3261 C   0  0  0

+   -1.8590   -4.1116   -1.0044 O   0  0  0

+   -5.3840    0.4934    0.2350 C   0  0  0

+   -6.3147    1.1912   -0.6621 N   0  0  0

+   -6.6593    2.4607   -0.0083 C   0  0  2

+   -8.1675    2.6958   -0.1140 C   0  0  0

+   -5.9151    3.6070   -0.6961 C   0  0  0

+   -8.8439    2.2603    1.1874 C   0  0  0

+   -6.2503    4.8420   -0.0601 O   0  0  0

+    9.0005   -0.0557    0.4606 Cl  0  0  0

+   17.5682    1.0315   -0.1817 Cl  0  0  0

+   -4.6920   -2.7672    0.0000 H   0  0  0

+   -3.2348   -0.9886    0.0000 H   0  0  0

+   -4.0442   -4.9604    0.0000 H   0  0  0

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+   -5.6846    2.3080    0.0000 H   0  0  0

+   -7.7508    3.5901    0.0000 H   0  0  0

+   -8.9109    3.3444    0.0000 H   0  0  0

+   -5.2414    2.8862    0.0000 H   0  0  0

+   -5.0533    4.0872    0.0000 H   0  0  0

+   -9.3780    3.0898    0.0000 H   0  0  0

+   -9.6734    1.7262    0.0000 H   0  0  0

+   -8.3098    1.4308    0.0000 H   0  0  0

+   -6.5087    5.7941    0.0000 H   0  0  0

+    9.9871   -0.0557    0.0000 H   0  0  0

+   18.5548    1.0315    0.0000 H   0  0  0

+  1  2  1  0

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+ 13 38  1  0

+ 13 39  1  0

+ 14 40  1  0

+ 15 41  1  0

+ 16 42  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1146-04-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 40                          1 V2000

+    1.7937   -0.7885   -0.1962 C   0  0  0

+    0.4122   -1.4053   -0.1895 C   0  0  0

+    1.9311    0.5791    0.4820 C   0  0  1

+    2.9846   -1.7439   -0.0978 C   0  0  0

+    2.6672   -1.0519   -1.4249 C   0  0  0

+   -0.6383   -0.5974   -0.1741 C   0  0  0

+    0.2350   -2.9018   -0.1996 C   0  0  0

+    0.8453    1.5010   -0.0539 C   0  0  0

+    1.7686    0.4202    1.9951 C   0  0  0

+    3.2162    1.1319    0.1904 O   0  0  0

+   -0.5043    0.8848   -0.1343 C   0  0  0

+   -2.1045   -0.9194   -0.2049 C   0  0  2

+    1.0639    2.6461   -0.3881 O   0  0  0

+   -1.6921    1.4820   -0.1635 C   0  0  0

+   -2.7990    0.4559   -0.2110 C   0  0  0

+   -2.4616   -1.6281    0.9834 O   0  0  0

+   -3.6204    0.6257   -1.4906 C   0  0  0

+   -3.7018    0.5956    1.0164 C   0  0  0

+    2.6699   -2.7352    0.0000 H   0  0  0

+    4.0227   -1.6802    0.0000 H   0  0  0

+    3.6887   -0.8564    0.0000 H   0  0  0

+    2.7212   -0.0133    0.0000 H   0  0  0

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+   -1.4667   -1.7409    0.0000 H   0  0  0

+   -1.8381    2.5117    0.0000 H   0  0  0

+   -2.9296   -2.5569    0.0000 H   0  0  0

+   -3.4099    1.6442    0.0000 H   0  0  0

+   -4.6389    0.8362    0.0000 H   0  0  0

+   -3.8309   -0.3928    0.0000 H   0  0  0

+   -3.5428    1.6234    0.0000 H   0  0  0

+   -4.7296    0.7546    0.0000 H   0  0  0

+   -3.8608   -0.4322    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  1  5  1  0

+  2  6  2  0

+  2  7  1  0

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+ 17 33  1  0

+ 17 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1149-99-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 41                          1 V2000

+    2.2009   -0.6076   -0.0230 C   0  0  0

+    0.9240   -1.3796   -0.2730 C   0  0  0

+    3.0898   -1.0869    1.1270 C   0  0  0

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+    2.0321    1.1411   -1.6886 O   0  0  0

+   -0.3153    0.6846    0.2663 C   0  0  0

+   -1.6366   -1.2662   -0.2524 C   0  0  2

+    0.9773    2.4981    1.0827 O   0  0  0

+   -1.5775    1.0810    0.3998 C   0  0  0

+   -2.5238   -0.0574    0.1016 C   0  0  1

+   -1.8549   -2.3116    0.6971 O   0  0  0

+   -3.4227    0.3014   -1.0834 C   0  0  0

+   -3.3763   -0.3721    1.3325 C   0  0  0

+   -4.2386    1.4231   -0.7398 O   0  0  0

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+   -2.0675   -3.3299    0.0000 H   0  0  0

+   -4.4188    0.0013    0.0000 H   0  0  0

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+   -4.3522   -0.7324    0.0000 H   0  0  0

+   -3.0160   -1.3480    0.0000 H   0  0  0

+   -4.8505    2.2644    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+ 17 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+ 19 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1195-92-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 25                          1 V2000

+   -1.6517    0.1768   -0.0255 C   0  0  0

+   -1.0119   -1.0746    0.4873 C   0  0  0

+   -1.3352   -0.9180   -0.8927 O   0  0  0

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+   -3.1382    0.4048    0.2558 C   0  0  0

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+    1.1917    0.0421   -0.0472 C   0  0  0

+    2.6454    0.0664    0.3492 C   0  0  0

+    3.5743   -0.1161   -0.5562 C   0  0  0

+   -1.2458   -2.1024    0.0000 H   0  0  0

+   -0.6206    2.4476    0.0000 H   0  0  0

+   -1.8160    1.8230    0.0000 H   0  0  0

+   -2.9784    1.4467    0.0000 H   0  0  0

+   -4.1801    0.5646    0.0000 H   0  0  0

+   -3.2980   -0.6371    0.0000 H   0  0  0

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+    3.9155   -1.1135    0.0000 H   0  0  0

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+  1  2  1  0

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+  7 20  1  0

+  8 21  1  0

+  9 22  1  0

+ 10 23  1  0

+ 10 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1198-27-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -2.4745    0.4679   -0.1544 C   0  0  0

+   -3.3199   -0.4905    0.4590 C   0  0  0

+   -1.1947    0.0780   -0.5975 C   0  0  0

+   -2.9254    1.7896   -0.3043 C   0  0  0

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+   -4.5963   -0.0996    0.9004 C   0  0  0

+   -0.7872   -1.2320   -0.4256 C   0  0  0

+   -0.3456    1.0067   -1.2052 N   0  0  0

+   -4.1653    2.1331    0.1402 C   0  0  0

+   -1.6287   -2.1648    0.1804 C   0  0  0

+   -5.0015    1.1888    0.7333 C   0  0  0

+    0.4469   -1.6149   -0.8515 O   0  0  0

+    9.7472    0.3790    0.3363 Cl  0  0  0

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+   -3.5372   -2.5144    0.0000 H   0  0  0

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+  1  2  1  0

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+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

+  4  9  2  0

+  5 10  1  0

+  6 11  2  0

+  7 12  1  0

+  7 10  2  0

+  9 11  1  0

+  4 14  1  0

+  5 15  1  0

+  6 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1229-35-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 45                          1 V2000

+   -2.0789   -0.3095   -0.5369 N   0  0  0

+   -2.4849   -0.9087    0.6553 C   0  0  0

+   -1.2046   -0.9226   -1.4340 C   0  0  0

+   -2.5985    1.0206   -0.8641 C   0  0  0

+   -1.6927   -1.8452    1.3077 C   0  0  0

+   -3.7165   -0.5519    1.1938 C   0  0  0

+   -0.2688   -1.8602   -1.0152 C   0  0  0

+   -1.2822   -0.5788   -2.7794 C   0  0  0

+   -1.5531    2.0788   -0.5060 C   0  0  0

+   -0.1292   -2.3346    0.6713 S   0  0  0

+   -2.1422   -2.4147    2.4954 C   0  0  0

+   -4.1542   -1.1234    2.3736 C   0  0  0

+    0.5823   -2.4435   -1.9493 C   0  0  0

+   -0.4331   -1.1641   -3.6993 C   0  0  0

+   -2.0077    3.4503   -1.0387 C   0  0  0

+   -1.4910    2.2427    1.0300 C   0  0  0

+   -3.3666   -2.0545    3.0238 C   0  0  0

+    0.4990   -2.0961   -3.2836 C   0  0  0

+   -2.2187    4.3238    0.1360 N   0  0  0

+   -1.3511    3.7752    1.2096 C   0  0  0

+   -1.6737    5.6421   -0.2148 C   0  0  0

+   12.0940    0.4415    0.7355 Cl  0  0  0

+   -3.1188    1.7025    0.0000 H   0  0  0

+   -3.3462    0.6003    0.0000 H   0  0  0

+   -3.9844    0.2630    0.0000 H   0  0  0

+   -1.7627    0.1317    0.0000 H   0  0  0

+   -0.8313    1.6154    0.0000 H   0  0  0

+   -1.8820   -3.2320    0.0000 H   0  0  0

+   -5.0117   -1.1442    0.0000 H   0  0  0

+    1.0685   -3.1502    0.0000 H   0  0  0

+    0.1158   -0.5050    0.0000 H   0  0  0

+   -2.8369    3.6699    0.0000 H   0  0  0

+   -2.5954    2.8255    0.0000 H   0  0  0

+   -0.8906    1.6301    0.0000 H   0  0  0

+   -0.6830    2.5305    0.0000 H   0  0  0

+   -3.8348   -2.7732    0.0000 H   0  0  0

+    1.2474   -1.6771    0.0000 H   0  0  0

+   -0.5197    3.5641    0.0000 H   0  0  0

+   -1.0121    4.5632    0.0000 H   0  0  0

+   -0.8810    5.3144    0.0000 H   0  0  0

+   -1.3460    6.4348    0.0000 H   0  0  0

+   -2.4664    5.9698    0.0000 H   0  0  0

+   12.9518    0.4415    0.0000 H   0  0  0

+  1  2  1  0

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+ 19 21  1  0

+  7 10  1  0

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+  4 23  1  0

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+ 21 40  1  0

+ 21 41  1  0

+ 21 42  1  0

+ 22 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1253-28-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 68 71                          1 V2000

+    1.5352    1.2173   -0.0328 C   0  0  1

+    0.0670    1.0320   -0.4023 C   0  0  2

+    1.5293    1.6848    1.4441 C   0  0  0

+    2.2487   -0.0409   -0.1595 O   0  0  0

+    2.1661    2.2674   -0.9104 C   0  0  0

+   -0.5957    0.6527    0.9493 C   0  0  1

+   -0.2449   -0.0876   -1.3766 C   0  0  0

+   -0.5122    2.3520   -0.9150 C   0  0  0

+    0.0458    1.6659    1.9037 C   0  0  0

+    3.5586   -0.1014    0.1271 C   0  0  0

+    2.8492    1.8668   -2.1926 C   0  0  0

+    2.1243    3.4300   -0.5863 O   0  0  0

+   -2.0957    0.7867    0.7607 C   0  0  1

+   -1.7661   -0.0882   -1.5951 C   0  0  0

+    4.3284   -1.3711   -0.1304 C   0  0  0

+    4.1206    0.8621    0.5916 O   0  0  0

+   -2.5255   -0.2554   -0.2821 C   0  0  2

+   -2.8115    0.4972    2.0830 C   0  0  0

+    5.7890   -1.1742    0.2805 C   0  0  0

+   -4.0292   -0.1178   -0.5495 C   0  0  2

+   -4.3166    0.7009    1.8949 C   0  0  0

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+   -4.7851   -0.1689    0.7425 C   0  0  0

+   -4.4567   -1.1693   -1.5581 C   0  0  0

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+   -5.9726   -1.3627   -1.5625 C   0  0  0

+    8.8127   -3.5555    0.1685 C   0  0  0

+   -6.3839   -1.7566   -0.1574 C   0  0  0

+   -7.1043   -2.7098    0.0533 O   0  0  0

+    2.4480    1.6964    0.0000 H   0  0  0

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+   -4.0183    0.8009    0.0000 H   0  0  0

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+  6  9  1  0

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+ 27 64  1  0

+ 27 65  1  0

+ 28 66  1  0

+ 28 67  1  0

+ 28 68  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+128-44-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.3691    0.7472   -0.1980 C   0  0  0

+   -2.1840   -0.1814    0.4727 C   0  0  0

+   -0.0211   -0.2412   -0.7865 S   0  0  0

+   -1.6913    2.0705   -0.2761 C   0  0  0

+   -1.6405   -1.5349    0.4325 C   0  0  0

+   -3.3658    0.3057    1.0668 C   0  0  0

+   -0.4847   -1.7402   -0.2045 N   0  0  0

+   -0.1388   -0.2956   -2.2015 O   0  0  0

+    1.1278    0.1491   -0.0469 O   0  0  0

+   -2.8572    2.5313    0.3202 C   0  0  0

+   -2.2867   -2.5498    1.0224 O   0  0  0

+   -3.6864    1.6400    0.9799 C   0  0  0

+   10.0013    0.3590    0.6130 Na  0  3  0

+   -0.9823    2.6881    0.0000 H   0  0  0

+   -4.0802   -0.3056    0.0000 H   0  0  0

+   -3.0647    3.4484    0.0000 H   0  0  0

+   -4.5958    1.8788    0.0000 H   0  0  0

+   -2.7917   -3.3429    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

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+  4 10  2  0

+  5 11  1  0

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+  5  7  2  0

+ 10 12  1  0

+  4 14  1  0

+  6 15  1  0

+ 10 16  1  0

+ 12 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13010-07-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 20                          1 V2000

+    0.7165    0.2082    0.3457 N   0  0  0

+   -0.5461   -0.2486    0.6399 C   0  0  0

+    1.8656   -0.6940    0.4545 C   0  0  0

+    0.9037    1.5348   -0.0638 N   0  3  0

+   -1.5537   -0.1593   -0.3076 N   0  0  0

+   -0.7953   -0.7645    1.8074 N   0  0  0

+    1.8644   -1.6662   -0.7270 C   0  0  0

+    2.0295    1.9637   -0.2433 O   0  0  0

+   -0.0593    2.2593   -0.2404 O   0  5  0

+   -2.7387   -0.5879   -0.0315 N   0  0  0

+    3.0645   -2.6083   -0.6134 C   0  0  0

+   -3.6241   -0.5095   -0.8642 O   0  0  0

+    2.7471   -0.8936    0.0000 H   0  0  0

+    2.2540    0.1221    0.0000 H   0  0  0

+   -1.6703    0.7370    0.0000 H   0  0  0

+   -1.1884   -1.5784    0.0000 H   0  0  0

+    0.9829   -1.4666    0.0000 H   0  0  0

+    1.4761   -2.4824    0.0000 H   0  0  0

+    2.5064   -3.3192    0.0000 H   0  0  0

+    3.7754   -3.1664    0.0000 H   0  0  0

+    3.6226   -1.8974    0.0000 H   0  0  0

+  1  2  1  0

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+  5 15  1  0

+  6 16  1  0

+  7 17  1  0

+  7 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+ 11 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+13010-10-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+    0.0256    0.9686    0.0439 N   0  0  0

+   -1.0508    0.1604   -0.2872 C   0  0  0

+    1.1645    0.4083    0.7755 C   0  0  0

+    0.0268    2.2128   -0.2967 N   0  0  0

+   -2.0496   -0.0639    0.6301 N   0  0  0

+   -1.1156   -0.3856   -1.4657 N   0  0  0

+    2.2144   -0.0901   -0.2196 C   0  0  0

+    0.9726    2.9229   -0.0057 O   0  0  0

+   -3.1804   -0.8069    0.2668 N   0  3  0

+    3.4039   -0.6752    0.5444 C   0  0  0

+   -4.2944   -0.3794    0.5113 O   0  0  0

+   -3.0495   -1.8804   -0.2935 O   0  5  0

+    4.4538   -1.1736   -0.4507 C   0  0  0

+    5.6433   -1.7587    0.3133 C   0  0  0

+    0.4232   -0.0931    0.0000 H   0  0  0

+    1.2322   -0.4840    0.0000 H   0  0  0

+   -2.3990    0.7600    0.0000 H   0  0  0

+   -1.2211   -1.2743    0.0000 H   0  0  0

+    2.9557    0.4113    0.0000 H   0  0  0

+    2.1467    0.8022    0.0000 H   0  0  0

+    2.6626   -1.1766    0.0000 H   0  0  0

+    3.4716   -1.5675    0.0000 H   0  0  0

+    5.1951   -0.6722    0.0000 H   0  0  0

+    4.3861   -0.2813    0.0000 H   0  0  0

+    5.2483   -2.5617    0.0000 H   0  0  0

+    6.4463   -2.1537    0.0000 H   0  0  0

+    6.0383   -0.9557    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 14 26  1  0

+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+132-20-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 50 50                          1 V2000

+   -5.8057   -0.1717   -0.5461 C   0  0  0

+   -7.1338    0.4831   -0.8261 C   0  0  0

+   -5.0037    0.6982    0.3872 C   0  0  0

+   -6.0373   -1.5378    0.1026 C   0  0  0

+   -7.4805    0.8165   -2.1218 C   0  0  0

+   -8.0079    0.7452    0.2125 C   0  0  0

+   -3.8662    1.3314   -0.0773 C   0  0  0

+   -5.3981    0.8507    1.6361 N   0  0  0

+   -4.7484   -2.3595    0.0351 C   0  0  0

+   -8.6989    1.4172   -2.3787 C   0  0  0

+   -9.2260    1.3457   -0.0442 C   0  0  0

+   -3.1355    2.1293    0.7895 C   0  0  0

+   -4.7280    1.6019    2.4882 C   0  0  0

+   -4.9708   -3.6712    0.6580 N   0  0  0

+   -9.5704    1.6844   -1.3397 C   0  0  0

+   -3.5783    2.2611    2.0970 C   0  0  0

+   -5.9368   -4.3827   -0.1896 C   0  0  0

+   -3.7022   -4.4054    0.5603 C   0  0  0

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+   12.7526   -0.7457    0.0115 C   0  0  0

+   10.5446    1.0634   -0.4408 C   0  0  0

+   13.9785   -1.3013   -0.0530 O   0  0  0

+   12.4290   -0.1004    0.9882 O   0  0  0

+    9.3515    1.6811   -0.3375 O   0  0  0

+   11.5408    1.5864    0.0163 O   0  0  0

+   -4.9636   -0.5851    0.0000 H   0  0  0

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+   -3.8525   -2.6378    0.0000 H   0  0  0

+   -4.3536   -1.5085    0.0000 H   0  0  0

+   -8.3529    2.2892    0.0000 H   0  0  0

+   -9.7692    0.5809    0.0000 H   0  0  0

+   -2.2314    2.3795    0.0000 H   0  0  0

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+  -10.3763    2.1645    0.0000 H   0  0  0

+   -3.6866    3.1929    0.0000 H   0  0  0

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+   -4.1721   -5.2173    0.0000 H   0  0  0

+   -2.8903   -4.8753    0.0000 H   0  0  0

+   -3.2323   -3.5935    0.0000 H   0  0  0

+   11.6437   -1.8456    0.0000 H   0  0  0

+    9.8459   -0.7468    0.0000 H   0  0  0

+   14.8329   -1.6885    0.0000 H   0  0  0

+    8.5184    2.1124    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  5 10  1  0

+  6 11  2  0

+  7 12  2  0

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+ 10 15  2  0

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+ 14 18  1  0

+ 19 20  2  0

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+ 20 22  1  0

+ 21 23  1  0

+ 21 24  2  0

+ 22 25  1  0

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+ 11 15  1  0

+ 13 16  2  0

+  1 27  1  0

+  4 28  1  0

+  4 29  1  0

+  5 30  1  0

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+  7 32  1  0

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+ 18 45  1  0

+ 18 46  1  0

+ 19 47  1  0

+ 20 48  1  0

+ 23 49  1  0

+ 25 50  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+135-51-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 28                          1 V2000

+   -2.6028   -0.2217    0.0749 C   0  0  0

+   -3.2902   -1.1038    0.9462 C   0  0  0

+   -1.3480   -0.5946   -0.4368 C   0  0  0

+   -3.1871    1.0128   -0.2566 C   0  0  0

+   -2.7052   -2.3351    1.2830 C   0  0  0

+   -4.5450   -0.7286    1.4573 C   0  0  0

+   -0.8082   -1.7943   -0.0915 C   0  0  0

+   -4.4011    1.3443    0.2615 C   0  0  0

+   -1.4841   -2.6659    0.7676 C   0  0  0

+   -5.0817    0.4727    1.1099 C   0  0  0

+    0.7650   -2.2568   -0.7365 S   0  0  0

+   -5.1295    2.8931   -0.1571 S   0  0  0

+   -0.9189   -3.8576    1.0946 O   0  0  0

+    1.7219   -1.7736    0.1963 O   0  0  0

+    0.6300   -3.6096   -1.1502 O   0  0  0

+    0.9879   -1.4549   -2.0107 O   0  0  0

+   -5.9058    2.6523   -1.3227 O   0  0  0

+   -5.6221    3.4303    1.0627 O   0  0  0

+   -4.0052    3.8215   -0.5936 O   0  0  0

+   11.0876    0.5899   -0.0348 Na  0  3  0

+   19.5107    2.5289    0.5042 Na  0  3  0

+   -0.7016    0.1447    0.0000 H   0  0  0

+   -2.5562    1.7654    0.0000 H   0  0  0

+   -3.3348   -3.0888    0.0000 H   0  0  0

+   -5.1930   -1.4665    0.0000 H   0  0  0

+   -6.0565    0.5916    0.0000 H   0  0  0

+   -0.4981   -4.7449    0.0000 H   0  0  0

+    1.2509   -0.5087    0.0000 H   0  0  0

+   -3.2480    4.4468    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

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+ 11 14  2  0

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+  7  9  2  0

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+  3 22  1  0

+  4 23  1  0

+  5 24  1  0

+  6 25  1  0

+ 10 26  1  0

+ 13 27  1  0

+ 16 28  1  0

+ 19 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+13849-08-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 34                          1 V2000

+   -0.5817    0.8717    0.0986 C   0  0  0

+   -0.5484   -0.5240    0.1211 C   0  0  0

+    0.5639    1.6037    0.0382 C   0  0  0

+   -2.0413    1.2804    0.1634 C   0  0  0

+    0.6779   -1.1798    0.0927 C   0  0  0

+   -1.8063   -1.0421    0.1598 O   0  0  0

+    1.8030    0.9531    0.0058 C   0  0  0

+   -2.7215   -0.0326    0.6173 C   0  0  2

+    1.8556   -0.4528    0.0354 C   0  0  0

+    3.0537    1.7109   -0.0592 C   0  0  0

+   -4.0595   -0.1909   -0.1076 C   0  0  0

+    3.0521   -1.0792    0.0073 O   0  0  0

+    4.2225    1.0187   -0.0866 C   0  0  0

+   -3.8235   -0.1918   -1.6193 C   0  0  0

+   -4.7114   -1.5113    0.3077 C   0  0  0

+   -4.9207    0.8954    0.2394 O   0  0  0

+    4.2026   -0.3908   -0.0507 C   0  0  0

+    5.2573   -0.9994   -0.0738 O   0  0  0

+    0.5197    2.6416    0.0000 H   0  0  0

+   -1.6935    2.2593    0.0000 H   0  0  0

+   -2.9942    1.6942    0.0000 H   0  0  0

+    0.7101   -2.2182    0.0000 H   0  0  0

+   -3.0858   -1.0055    0.0000 H   0  0  0

+    3.0485    2.7497    0.0000 H   0  0  0

+    5.1286    1.5267    0.0000 H   0  0  0

+   -3.8275   -1.2306    0.0000 H   0  0  0

+   -2.7847   -0.1958    0.0000 H   0  0  0

+   -3.8195    0.8470    0.0000 H   0  0  0

+   -5.6429   -1.0514    0.0000 H   0  0  0

+   -5.1713   -2.4428    0.0000 H   0  0  0

+   -3.7799   -1.9712    0.0000 H   0  0  0

+   -5.5661    1.7095    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

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+  6  8  1  0

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+ 14 27  1  0

+ 14 28  1  0

+ 15 29  1  0

+ 15 30  1  0

+ 15 31  1  0

+ 16 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+139-33-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 35                          1 V2000

+   -1.4981   -1.6341    0.2261 N   0  0  0

+   -2.0051   -0.2769    0.4686 C   0  0  0

+   -0.2103   -1.7350    0.9255 C   0  0  0

+   -2.4197   -2.5562    0.9032 C   0  0  0

+   -3.3520   -0.1021   -0.2358 C   0  0  0

+    0.8971   -1.2890    0.0059 C   0  0  0

+   -2.3692   -3.9026    0.2281 C   0  0  0

+   -3.8589    1.2552    0.0068 N   0  0  0

+    2.1523   -1.1820    0.4694 O   0  0  0

+    0.6552   -1.0277   -1.1487 O   0  0  0

+   -1.7215   -4.0477   -0.7996 O   0  0  0

+   -2.9760   -4.8506    0.7077 O   0  0  0

+   -5.1468    1.3560   -0.6927 C   0  0  0

+   -4.1507    1.3463    1.4436 C   0  0  0

+   -4.9199    1.8698   -2.0912 C   0  0  0

+   -4.0685    2.7856    1.8826 C   0  0  0

+   -5.9330    1.8897   -2.9714 O   0  0  0

+   -3.8261    2.2637   -2.4200 O   0  0  0

+   -3.6652    3.6401    1.1054 O   0  0  0

+   -4.4050    3.0996    3.0162 O   0  0  0

+   11.4397    0.3741    0.0595 Na  0  3  0

+   20.0426    1.3145   -0.2636 Na  0  3  0

+   -1.1267   -0.1031    0.0000 H   0  0  0

+   -2.0348    0.6180    0.0000 H   0  0  0

+   -0.5982   -2.5420    0.0000 H   0  0  0

+    0.4018   -2.3884    0.0000 H   0  0  0

+   -2.8772   -1.7865    0.0000 H   0  0  0

+   -3.2785   -2.8096    0.0000 H   0  0  0

+   -4.2304   -0.2758    0.0000 H   0  0  0

+   -3.3224   -0.9970    0.0000 H   0  0  0

+    3.0444   -1.1059    0.0000 H   0  0  0

+   -6.0013    1.6234    0.0000 H   0  0  0

+   -5.3165    0.4769    0.0000 H   0  0  0

+   -5.0375    1.4703    0.0000 H   0  0  0

+   -4.3468    0.4727    0.0000 H   0  0  0

+   -6.8282    1.9073    0.0000 H   0  0  0

+   -3.4587   -5.6047    0.0000 H   0  0  0

+   -5.0596    3.7105    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 18  2  0

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+ 16 20  1  0

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+ 13 33  1  0

+ 14 34  1  0

+ 14 35  1  0

+ 17 36  1  0

+ 12 37  1  0

+ 20 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+140-64-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 75 74                          1 V2000

+  -14.9473    3.3729   -0.5768 C   0  0  0

+  -15.9649    4.2934   -0.7926 C   0  0  0

+  -13.7504    3.7782    0.0009 C   0  0  0

+  -15.1247    2.0728   -0.9259 O   0  0  0

+  -15.7904    5.6125   -0.4342 C   0  0  0

+  -13.5690    5.0954    0.3616 C   0  0  0

+  -13.9194    1.3853   -0.5844 C   0  0  0

+  -14.5895    6.0232    0.1461 C   0  0  0

+  -14.0536   -0.0933   -0.9541 C   0  0  0

+  -14.3983    7.4385    0.5317 C   0  0  0

+  -12.7631   -0.8295   -0.5885 C   0  0  0

+  -13.2118    7.8423    1.1047 N   0  0  0

+  -15.3519    8.3035    0.3295 N   0  0  0

+  -12.8972   -2.3081   -0.9582 C   0  0  0

+  -11.6068   -3.0443   -0.5925 C   0  0  0

+  -11.7320   -4.4252   -0.9378 O   0  0  0

+  -10.5634   -5.0237   -0.5922 C   0  0  0

+  -10.3900   -6.3847   -0.8122 C   0  0  0

+   -9.5417   -4.2730   -0.0246 C   0  0  0

+   -9.2053   -6.9951   -0.4631 C   0  0  0

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+   -8.1785   -6.2448    0.1123 C   0  0  0

+   -6.9052   -6.8968    0.4889 C   0  0  0

+   -5.8925   -6.1545    1.0569 N   0  0  0

+   -6.7412   -8.1733    0.2836 N   0  0  0

+    9.3718   -0.9087    1.4408 C   0  0  0

+    8.0428    0.2934    1.1590 S   0  0  0

+   10.5685   -0.2046    2.0834 C   0  0  0

+    6.9431   -0.5474    0.5264 O   0  0  0

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+    8.3751    1.2081    0.1235 O   0  0  0

+   11.6154   -1.1516    2.3054 O   0  0  0

+   23.4526    0.1957   -0.8396 C   0  0  0

+   22.1237    1.3978   -1.1215 S   0  0  0

+   24.6494    0.8998   -0.1971 C   0  0  0

+   21.0240    0.5570   -1.7541 O   0  0  0

+   21.5333    1.8215    0.0996 O   0  0  0

+   22.4560    2.3125   -2.1569 O   0  0  0

+   25.6963   -0.0472    0.0249 O   0  0  0

+  -16.9309    3.9386    0.0000 H   0  0  0

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+  -13.8984   -2.0704    0.0000 H   0  0  0

+  -13.2749   -3.2654    0.0000 H   0  0  0

+  -10.6056   -3.2820    0.0000 H   0  0  0

+  -11.2291   -2.0870    0.0000 H   0  0  0

+  -11.2330   -6.9750    0.0000 H   0  0  0

+   -9.6255   -3.2474    0.0000 H   0  0  0

+   -9.1255   -8.0211    0.0000 H   0  0  0

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+   -4.9507   -6.5691    0.0000 H   0  0  0

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+   -6.6101   -9.1940    0.0000 H   0  0  0

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+   20.2065   -0.0680    0.0000 H   0  0  0

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+  1  2  2  0

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+ 21 22  2  0

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+ 33 70  1  0

+ 33 71  1  0

+ 35 72  1  0

+ 35 73  1  0

+ 36 74  1  0

+ 39 75  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+142-04-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+   -3.2650    0.8671    0.0192 C   0  0  0

+   -4.0820   -0.1182    0.5596 C   0  0  0

+   -2.0726    0.5140   -0.5993 C   0  0  0

+   -3.6448    2.2092    0.0927 N   0  0  0

+   -3.7063   -1.4446    0.4802 C   0  0  0

+   -1.7029   -0.8147   -0.6753 C   0  0  0

+   -2.5183   -1.7927   -0.1365 C   0  0  0

+    7.3174    0.0718    0.0826 Cl  0  0  0

+   -5.0213    0.0802    0.0000 H   0  0  0

+   -1.3882    1.1872    0.0000 H   0  0  0

+   -2.9756    2.8974    0.0000 H   0  0  0

+   -4.5754    2.4447    0.0000 H   0  0  0

+   -4.3882   -2.1203    0.0000 H   0  0  0

+   -0.7644   -1.0165    0.0000 H   0  0  0

+   -2.2388   -2.7111    0.0000 H   0  0  0

+    8.2774    0.0718    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

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+  2  5  2  0

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+  4 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  8 16  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+142-47-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 18                          1 V2000

+   -0.7273   -0.8747   -0.5894 C   0  0  1

+   -1.7242    0.0304    0.1372 C   0  0  0

+    0.4774   -1.1008    0.2874 C   0  0  0

+   -1.3643   -2.1642   -0.8882 N   0  0  0

+   -2.9472    0.2600   -0.7530 C   0  0  0

+    1.5260   -0.2660    0.2154 O   0  0  0

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+   -3.9292    1.1514   -0.0374 C   0  0  0

+   -3.6735    1.5663    1.0848 O   0  0  0

+   -4.9820    1.4603   -0.5786 O   0  0  0

+   10.0693    1.0915   -0.1963 Na  0  3  0

+   -0.3118   -0.0390    0.0000 H   0  0  0

+   -0.9025    0.4728    0.0000 H   0  0  0

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+   -2.2956   -2.2246    0.0000 H   0  0  0

+   -0.8463   -2.9405    0.0000 H   0  0  0

+   -3.7689   -0.1825    0.0000 H   0  0  0

+   -2.8039   -0.6622    0.0000 H   0  0  0

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+   -5.8775    1.7231    0.0000 H   0  0  0

+  1  2  1  0

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+  6 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+143-67-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+124131                          1 V2000

+   -2.3879   -1.8217   -0.5737 C   0  0  2

+   -3.1946   -2.5594    0.4864 C   0  0  2

+   -1.1142   -2.4539   -1.0803 C   0  0  2

+   -1.9276   -0.4896   -0.0383 C   0  0  0

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+   -3.0603   -4.0692    0.3869 C   0  0  2

+   -4.5922   -2.1306    0.3169 N   0  0  0

+   -0.9997   -3.9517   -0.9664 C   0  0  2

+   -0.0444   -1.7849   -0.3005 N   0  0  0

+   -0.5328   -0.5423    0.0872 C   0  0  0

+   -2.6544    0.6337    0.2979 C   0  0  0

+   -4.6949   -1.2856   -0.8915 C   0  0  0

+   -1.5812   -4.4575    0.3517 C   0  0  2

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+ 62124  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+144-55-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  7  5                          1 V2000

+   -2.7015    0.0000   -0.0306 C   0  0  0

+   -3.4770   -0.9896    0.4192 O   0  0  0

+   -1.5767   -0.2815   -0.6925 O   0  0  0

+   -3.0538    1.2712    0.1767 O   0  0  0

+    7.0537   -0.0001    0.0832 Na  0  3  0

+   -4.0586   -1.7318    0.0000 H   0  0  0

+   -3.3056    2.1799    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  6  1  0

+  4  7  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+14448-67-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+   -2.3088    1.0556   -0.2960 C   0  0  0

+   -3.0136    0.0008    0.2986 C   0  0  0

+   -0.7569    0.3220   -0.7536 S   0  0  0

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+   -4.3045    0.2945    0.7680 C   0  0  0

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+   -4.8323    1.5585    0.6414 C   0  0  0

+   -0.2983   -2.3753   -0.1981 N   0  0  0

+    0.9775   -2.2792   -0.7691 N   0  0  0

+    9.9812    0.6411    0.2941 Cl  0  0  0

+   -2.2019    3.0856    0.0000 H   0  0  0

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+ 13 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1456-55-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 50 54                          1 V2000

+   -1.9074    0.8082   -0.3197 C   0  0  1

+   -1.7569   -0.2871    0.6658 N   0  0  0

+   -0.5324    1.4299   -0.5206 C   0  0  1

+   -2.4650    0.1757   -1.5747 C   0  0  0

+   -3.1036    2.0061    0.3236 S   0  0  0

+   -0.4055   -0.2824    1.1999 C   0  0  2

+   -2.8079   -1.1141    0.8963 C   0  0  0

+    0.2031    1.1058    0.8058 C   0  0  1

+    0.1314    0.7776   -1.6050 O   0  0  0

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+   -2.7882   -2.0074    1.7164 O   0  0  0

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+ 30 49  1  0

+ 30 50  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+14919-77-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 34                          1 V2000

+   -1.2739   -1.5643    0.3524 C   0  0  0

+   -2.0532   -2.6943    0.5475 C   0  0  0

+   -0.0169   -1.6782   -0.2118 C   0  0  0

+   -1.8003   -0.2094    0.7500 C   0  0  0

+   -1.5691   -3.9429    0.1751 C   0  0  0

+   -3.2894   -2.5813    1.1029 O   0  0  0

+    0.4681   -2.9179   -0.5835 C   0  0  0

+   -2.5174    0.3893   -0.3837 N   0  0  0

+   -0.3051   -4.0531   -0.3916 C   0  0  0

+   -2.3307   -5.0546    0.3654 O   0  0  0

+   -2.9679    1.6085    0.0366 N   0  0  0

+    0.1733   -5.2726   -0.7572 O   0  0  0

+   -2.5706    2.7291   -0.5981 C   0  0  0

+   -3.0677    4.0742   -0.1345 C   0  0  0

+   -1.8131    2.6551   -1.5424 O   0  0  0

+   -2.1097    4.6370    0.9174 C   0  0  0

+   -3.1331    4.9930   -1.2788 N   0  0  0

+   -2.5810    5.9124    1.3570 O   0  0  0

+   12.6918    1.1004    0.1266 Cl  0  0  0

+    0.5708   -0.8956    0.0000 H   0  0  0

+   -0.8218   -0.1946    0.0000 H   0  0  0

+   -1.4737    0.7132    0.0000 H   0  0  0

+   -4.2640   -2.4922    0.0000 H   0  0  0

+    1.4406   -3.0278    0.0000 H   0  0  0

+   -3.3170   -0.1750    0.0000 H   0  0  0

+   -2.8838   -5.8620    0.0000 H   0  0  0

+   -3.9465    1.6020    0.0000 H   0  0  0

+    0.5307   -6.1837    0.0000 H   0  0  0

+   -4.0243    3.8678    0.0000 H   0  0  0

+   -1.6647    3.7654    0.0000 H   0  0  0

+   -1.2133    5.0298    0.0000 H   0  0  0

+   -2.3224    5.5413    0.0000 H   0  0  0

+   -4.0132    5.4209    0.0000 H   0  0  0

+   -2.9202    6.8304    0.0000 H   0  0  0

+   13.6705    1.1004    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  4  8  1  0

+  5  9  2  0

+  5 10  1  0

+  8 11  1  0

+  9 12  1  0

+ 11 13  1  0

+ 13 14  1  0

+ 13 15  2  0

+ 14 16  1  0

+ 14 17  1  0

+ 16 18  1  0

+  7  9  1  0

+  3 20  1  0

+  4 21  1  0

+  4 22  1  0

+  6 23  1  0

+  7 24  1  0

+  8 25  1  0

+ 10 26  1  0

+ 11 27  1  0

+ 12 28  1  0

+ 14 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+ 19 35  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+151-21-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 42                          1 V2000

+    0.5662   -0.7742   -0.7268 C   0  0  0

+   -0.6097   -0.4613    0.2007 C   0  0  0

+    1.8487   -0.8953    0.0987 C   0  0  0

+   -1.8922   -0.3402   -0.6248 C   0  0  0

+    2.9469   -1.1876   -0.7676 O   0  0  0

+   -3.0680   -0.0273    0.3027 C   0  0  0

+    4.1845   -1.2945    0.1118 S   0  0  0

+   -4.3505    0.0938   -0.5227 C   0  0  0

+    3.7985   -2.0859    1.2271 O   0  0  0

+    5.2606   -1.5848   -0.7697 O   0  0  0

+    4.4687    0.0934    0.6681 O   0  0  0

+   -5.5264    0.4067    0.4048 C   0  0  0

+   -6.8089    0.5278   -0.4207 C   0  0  0

+   -7.9848    0.8408    0.5068 C   0  0  0

+   -9.2673    0.9618   -0.3187 C   0  0  0

+  -10.4431    1.2748    0.6088 C   0  0  0

+  -11.7256    1.3958   -0.2167 C   0  0  0

+   13.6572    3.5524   -0.0352 Na  0  3  0

+   -0.0476   -1.4624    0.0000 H   0  0  0

+    0.9032   -1.6326    0.0000 H   0  0  0

+    0.0041    0.2269    0.0000 H   0  0  0

+   -0.9467    0.3971    0.0000 H   0  0  0

+    2.4626   -0.2072    0.0000 H   0  0  0

+    1.5117   -0.0369    0.0000 H   0  0  0

+   -2.5060   -1.0284    0.0000 H   0  0  0

+   -1.5552   -1.1986    0.0000 H   0  0  0

+   -2.4542    0.6609    0.0000 H   0  0  0

+   -3.4050    0.8311    0.0000 H   0  0  0

+   -4.9643   -0.5944    0.0000 H   0  0  0

+   -4.0135   -0.7646    0.0000 H   0  0  0

+   -4.9126    1.0949    0.0000 H   0  0  0

+   -5.8634    1.2651    0.0000 H   0  0  0

+   -7.4228   -0.1603    0.0000 H   0  0  0

+   -6.4719   -0.3306    0.0000 H   0  0  0

+   -7.3710    1.5290    0.0000 H   0  0  0

+   -8.3218    1.6991    0.0000 H   0  0  0

+   -9.8812    0.2737    0.0000 H   0  0  0

+   -8.9303    0.1035    0.0000 H   0  0  0

+   -9.8292    1.9629    0.0000 H   0  0  0

+  -10.7801    2.1331    0.0000 H   0  0  0

+  -11.6390    2.3139    0.0000 H   0  0  0

+  -12.6437    1.4824    0.0000 H   0  0  0

+  -11.8122    0.4777    0.0000 H   0  0  0

+    4.6537    0.9968    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  2  4  1  0

+  3  5  1  0

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+  5  7  1  0

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+  7  9  2  0

+  7 10  2  0

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+ 12 13  1  0

+ 13 14  1  0

+ 14 15  1  0

+ 15 16  1  0

+ 16 17  1  0

+  1 19  1  0

+  1 20  1  0

+  2 21  1  0

+  2 22  1  0

+  3 23  1  0

+  3 24  1  0

+  4 25  1  0

+  4 26  1  0

+  6 27  1  0

+  6 28  1  0

+  8 29  1  0

+  8 30  1  0

+ 12 31  1  0

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+ 16 39  1  0

+ 16 40  1  0

+ 17 41  1  0

+ 17 42  1  0

+ 17 43  1  0

+ 11 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+15307-79-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+   -1.7418    0.5208   -0.6037 C   0  0  0

+   -2.7508    1.3952   -0.2189 C   0  0  0

+   -0.7073    0.2119    0.2828 N   0  0  0

+   -1.7672   -0.0499   -1.8700 C   0  0  0

+   -3.7720    1.6980   -1.0975 C   0  0  0

+   -2.7308    2.0120    1.1560 C   0  0  0

+    0.3074   -0.6684   -0.1062 C   0  0  0

+   -2.7946    0.2534   -2.7418 C   0  0  0

+   -3.7914    1.1320   -2.3594 C   0  0  0

+   -3.4804    1.1242    2.1157 C   0  0  0

+    1.4531   -0.1814   -0.7245 C   0  0  0

+    0.1754   -2.0314    0.1296 C   0  0  0

+   -3.5834    1.4444    3.2920 O   0  0  0

+   -3.9859    0.0832    1.7185 O   0  0  0

+    2.4539   -1.0542   -1.1071 C   0  0  0

+    1.6264    1.5211   -1.0163 Cl  0  0  0

+    1.1807   -2.8984   -0.2559 C   0  0  0

+   -1.2501   -2.6447    0.9078 Cl  0  0  0

+    2.3166   -2.4108   -0.8754 C   0  0  0

+   12.9244    1.1455    0.9793 Na  0  3  0

+   -0.2593    1.0273    0.0000 H   0  0  0

+   -1.2269   -0.8073    0.0000 H   0  0  0

+   -4.3157    2.4530    0.0000 H   0  0  0

+   -1.8337    2.2586    0.0000 H   0  0  0

+   -3.2320    2.7958    0.0000 H   0  0  0

+   -3.2445   -0.5610    0.0000 H   0  0  0

+   -4.6458    0.7637    0.0000 H   0  0  0

+    3.3192   -0.7122    0.0000 H   0  0  0

+    1.0388   -3.8179    0.0000 H   0  0  0

+    3.0667   -2.9613    0.0000 H   0  0  0

+   -4.3923   -0.7537    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

+  5  9  1  0

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+ 10 13  2  0

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+ 15 19  1  0

+  8  9  2  0

+ 17 19  2  0

+  3 21  1  0

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+  8 26  1  0

+  9 27  1  0

+ 15 28  1  0

+ 17 29  1  0

+ 19 30  1  0

+ 14 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1605-06-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 30                          1 V2000

+    0.7647   -2.0775   -0.5048 C   0  0  1

+   -0.7653   -2.0772   -0.5051 C   0  0  1

+    1.2672   -0.6835   -0.2306 C   0  0  0

+   -0.0006   -2.5587    0.6531 N   0  0  0

+   -1.2674   -0.6830   -0.2310 C   0  0  0

+    1.5174   -0.2819    1.0685 C   0  0  0

+    1.4834    0.1918   -1.2782 C   0  0  0

+   -1.4818    0.1927   -1.2786 C   0  0  0

+   -1.5189   -0.2817    1.0679 C   0  0  0

+    1.9783    0.9966    1.3201 C   0  0  0

+    1.9444    1.4707   -1.0266 C   0  0  0

+   -1.9424    1.4719   -1.0272 C   0  0  0

+   -1.9794    0.9970    1.3193 C   0  0  0

+    2.1891    1.8740    0.2726 C   0  0  0

+   -2.1884    1.8749    0.2718 C   0  0  0

+    1.2927   -2.5025    0.0000 H   0  0  0

+   -1.2935   -2.5019    0.0000 H   0  0  0

+   -0.0008   -3.2364    0.0000 H   0  0  0

+    2.1272   -0.5777    0.0000 H   0  0  0

+    0.8347    0.3882    0.0000 H   0  0  0

+   -0.8329    0.3884    0.0000 H   0  0  0

+   -2.1284   -0.5782    0.0000 H   0  0  0

+    2.6276    0.8022    0.0000 H   0  0  0

+    1.3329    1.7628    0.0000 H   0  0  0

+   -1.3312    1.7648    0.0000 H   0  0  0

+   -2.6289    0.8034    0.0000 H   0  0  0

+    2.4471    2.5007    0.0000 H   0  0  0

+   -2.4466    2.5015    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

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+ 10 14  1  0

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+  2  4  1  0

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+ 10 23  1  0

+ 11 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 15 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+17372-87-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 40                          1 V2000

+   -1.4469   -1.2436   -0.3625 C   0  0  0

+   -2.4378   -0.2489   -0.5536 C   0  0  0

+   -0.2040   -0.8495    0.1931 C   0  0  0

+   -1.7037   -2.6495   -0.7255 C   0  0  0

+   -2.1596    1.0872   -0.1892 C   0  0  0

+   -3.6882   -0.5820   -1.1008 C   0  0  0

+    0.0055    0.5047    0.5345 C   0  0  0

+    0.8151   -1.7931    0.4045 C   0  0  0

+   -2.2572   -3.5404    0.2230 C   0  0  0

+   -1.4081   -3.1086   -2.0078 C   0  0  0

+   -0.9639    1.4208    0.3371 O   0  0  0

+   -3.1336    2.0583   -0.3783 C   0  0  0

+   -4.6300    0.3859   -1.2787 C   0  0  0

+    1.2250    0.8859    1.0786 C   0  0  0

+    2.0043   -1.3986    0.9389 C   0  0  0

+   -2.4939   -4.8686   -0.1376 C   0  0  0

+   -2.5798   -3.0730    1.5759 C   0  0  0

+   -1.6508   -4.4284   -2.3433 C   0  0  0

+   -4.3609    1.7098   -0.9191 C   0  0  0

+   -2.7857    3.8542    0.1008 Br  0  0  0

+   -6.3124   -0.0642   -2.0154 Br  0  0  0

+    2.2174   -0.0595    1.2798 C   0  0  0

+    1.5307    2.6931    1.5436 Br  0  0  0

+    3.3747   -2.6702    1.2232 Br  0  0  0

+   -2.1872   -5.3028   -1.4138 C   0  0  0

+   -3.1030   -3.9199    2.4691 O   0  0  0

+   -2.3505   -1.7998    1.9160 O   0  0  0

+   -5.3095    2.6618   -1.1016 O   0  0  0

+    3.4071    0.3175    1.8110 O   0  0  0

+   13.8543    0.3246   -0.9817 Na  0  3  0

+   22.2180    1.1937   -3.0537 Na  0  3  0

+   -3.9562   -1.5529    0.0000 H   0  0  0

+    0.6019   -2.7775    0.0000 H   0  0  0

+   -0.4200   -2.9133    0.0000 H   0  0  0

+   -3.4770   -5.0877    0.0000 H   0  0  0

+   -0.7103   -4.7889    0.0000 H   0  0  0

+   -2.1546   -6.3095    0.0000 H   0  0  0

+   -2.1720   -0.8086    0.0000 H   0  0  0

+    4.3672    0.6218    0.0000 H   0  0  0

+  1  2  2  0

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+ 19 28  2  0

+ 22 29  1  0

+  7 11  1  0

+ 13 19  1  0

+ 15 22  1  0

+ 18 25  1  0

+  6 32  1  0

+  8 33  1  0

+ 10 34  1  0

+ 16 35  1  0

+ 18 36  1  0

+ 25 37  1  0

+ 27 38  1  0

+ 29 39  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+1818-71-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+    0.5521   -0.5601    0.0600 C   0  0  0

+   -0.5171    0.2575    0.2565 N   0  0  0

+    1.5750   -0.0726    0.8689 C   0  0  0

+    0.7851   -1.6704   -0.7081 N   0  0  0

+   -1.8286    0.1370   -0.3851 C   0  0  2

+   -0.1457    1.2105    1.1595 C   0  0  0

+    1.0894    1.0136    1.5195 N   0  0  0

+    2.8215   -0.7439    0.8621 C   0  0  0

+    1.9922   -2.2676   -0.6765 C   0  0  0

+   -2.4413    1.4416   -0.4768 O   0  0  0

+   -2.7735   -0.6798    0.5241 C   0  0  1

+    2.9797   -1.8114    0.0907 N   0  0  0

+    3.8568   -0.2940    1.6461 N   0  0  0

+    2.1839   -3.2555   -1.3657 O   0  0  0

+   -3.8578    1.1889   -0.6012 C   0  0  1

+   -4.1391    0.0282    0.3786 C   0  0  1

+   -2.8744   -2.0161    0.0280 O   0  0  0

+   -4.6377    2.4290   -0.1601 C   0  0  0

+   -5.0821   -0.8717   -0.2071 O   0  0  0

+   -4.3086    3.5271   -1.0132 O   0  0  0

+   13.1854    2.8653   -0.9450 O   0  0  0

+    0.0441   -2.2445    0.0000 H   0  0  0

+   -1.4617   -0.7256    0.0000 H   0  0  0

+   -0.6119    2.0237    0.0000 H   0  0  0

+   -1.9363   -1.1015    0.0000 H   0  0  0

+    4.6102   -0.8517    0.0000 H   0  0  0

+    3.9631    0.6373    0.0000 H   0  0  0

+   -4.7829    1.0379    0.0000 H   0  0  0

+   -4.9511    0.4966    0.0000 H   0  0  0

+   -2.9450   -2.9508    0.0000 H   0  0  0

+   -5.4462    2.9034    0.0000 H   0  0  0

+   -5.2902    1.7560    0.0000 H   0  0  0

+   -5.7602   -1.5189    0.0000 H   0  0  0

+   -4.0395    4.4250    0.0000 H   0  0  0

+   12.2480    2.8653    0.0000 H   0  0  0

+   14.1228    2.8653    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  5  2  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

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+  6  7  2  0

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+ 18 31  1  0

+ 18 32  1  0

+ 19 33  1  0

+ 20 34  1  0

+ 21 35  1  0

+ 21 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+18296-45-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 62 64                          1 V2000

+    2.3143    1.3981   -0.6015 C   0  0  2

+    1.1609    0.4461   -0.9531 C   0  0  2

+    1.7438    2.4953    0.3052 C   0  0  2

+    3.4224    1.6969   -1.6054 C   0  0  0

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+ 30 61  1  0

+ 30 62  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+18559-59-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 50 51                          1 V2000

+    0.5451   -1.6454    0.4156 C   0  0  0

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+ 26 50  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1934-21-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 46 45                          1 V2000

+   -5.6636   -0.8854    0.4908 N   0  0  0

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+ 31 46  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+1947-37-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 94 97                          1 V2000

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+ 52 94  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+19622-55-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 21 22                          1 V2000

+    0.1496   -0.3941   -0.2982 C   0  0  0

+   -1.2001   -0.0430   -0.2298 C   0  0  0

+    1.2074    0.3871    0.1181 N   0  0  0

+    0.6351   -1.5501   -0.7743 N   0  0  0

+   -2.5677   -0.9149    0.5226 S   0  0  0

+   -1.8401    1.0691   -0.7164 N   0  0  0

+    2.3313   -0.3086   -0.1181 C   0  0  0

+    1.1209    1.7257    0.7071 C   0  0  0

+    1.9427   -1.5371   -0.6856 C   0  0  0

+   -3.8043    0.2391    0.1221 C   0  0  0

+   -3.0848    1.1950   -0.5448 N   0  0  0

+    3.7279    0.1352    0.1693 N   0  3  0

+   -5.1190    0.2045    0.3975 N   0  0  0

+    4.4875   -0.5988    0.7758 O   0  0  0

+    4.1691    1.4093   -0.2631 O   0  5  0

+    2.1052    1.7893    0.0000 H   0  0  0

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+ 13 20  1  0

+ 13 21  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+203-33-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 36                          1 V2000

+    0.2132    0.9845   -0.0019 C   0  0  0

+   -0.0826   -0.3725   -0.0015 C   0  0  0

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+    1.0644    3.5741   -0.0066 C   0  0  0

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+   -4.1540   -1.3691   -0.0002 C   0  0  0

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+   -2.8644    2.4274    0.0000 H   0  0  0

+   -0.9464    4.1791    0.0000 H   0  0  0

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+   -3.4776   -3.3703    0.0000 H   0  0  0

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+ 20 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+20325-40-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 37                          1 V2000

+   -4.1454   -0.8783   -0.0381 C   0  0  0

+   -5.1507    0.1749    0.2450 C   0  0  0

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+   -1.3224   -3.8444   -0.8415 N   0  0  0

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+   -6.8140    1.9174   -2.7752 C   0  0  0

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+   -6.2011    2.5026    0.0000 H   0  0  0

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+ 20 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2058-46-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 59 61                          1 V2000

+   -1.6912    1.1186    0.1268 C   0  0  0

+   -2.4925   -0.1725   -0.0851 C   0  0  1

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+   -2.5836    2.3116   -0.2014 C   0  0  2

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+   -3.5979   -0.1818    0.9477 C   0  0  0

+   -3.0660   -0.1673   -1.3939 O   0  0  0

+    0.4756   -0.0125   -0.2727 C   0  0  0

+   -0.8745    0.7651   -2.1190 O   0  0  0

+   -3.8547    2.2460    0.5999 C   0  0  0

+   -2.9071    2.3016   -1.6343 N   0  0  0

+   -0.2658   -1.3008   -0.0499 C   0  0  0

+   -2.1652   -2.5575    0.3221 O   0  0  0

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+ 34 59  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2068-78-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+123130                          1 V2000

+   -2.2823   -1.8218   -0.8011 C   0  0  2

+   -3.0499   -2.5600    0.2890 C   0  0  2

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+ 63123  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+20830-81-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 67 71                          1 V2000

+   -0.0844    2.1425    0.4367 C   0  0  0

+   -0.5484    0.9307   -0.0093 C   0  0  0

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+ 38 67  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+21313-86-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 29                          1 V2000

+    0.6963   -0.1730   -0.0019 C   0  0  0

+   -0.7850   -0.1033   -0.0016 C   0  0  0

+    1.5047    0.8750   -0.0014 N   0  0  0

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+   -1.5404   -1.2745   -0.0022 C   0  0  0

+   -1.4272    1.1341    0.0052 C   0  0  0

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+    4.0315    1.0374   -0.0014 C   0  0  0

+    3.8425   -1.7031    0.0036 N   0  0  0

+   -3.5505    0.0269   -0.0010 C   0  0  0

+    5.1325    0.2372   -0.0019 N   0  0  0

+    4.1539    2.3986   -0.0009 N   0  0  0

+    5.0034   -1.1146    0.0004 C   0  0  0

+   -5.0291    0.0965   -0.0007 N   0  3  0

+   -5.5879    1.1788    0.0001 O   0  0  0

+   -5.6871   -0.9285   -0.0013 O   0  5  0

+   -1.0732   -2.1869    0.0000 H   0  0  0

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+ 16 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2163-68-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 29                          1 V2000

+   -1.0383    0.5131    0.0167 C   0  0  0

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+    1.0992   -0.3491    0.0042 C   0  0  0

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+   -2.9437   -1.0307   -0.0138 C   0  0  0

+    1.6166    0.8736   -0.0028 N   0  0  0

+    1.9334   -1.4408    0.0012 N   0  0  0

+    1.2960    3.0644   -0.0060 O   0  0  0

+   -3.7974   -1.2658    1.2340 C   0  0  0

+   -3.8106   -1.1969   -1.2635 C   0  0  0

+    3.3862   -1.2525   -0.0092 C   0  0  0

+    4.0774   -2.6174   -0.0105 C   0  0  0

+   -1.1322    2.5757    0.0000 H   0  0  0

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+  1  2  2  0

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+ 14 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+21794-55-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 50                          1 V2000

+    0.8072    0.4483    0.1429 C   0  0  0

+    0.5592   -0.9362    0.0506 C   0  0  0

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+    5.6867   -0.4241   -0.1278 C   0  0  0

+    4.8833    1.8085    0.0709 O   0  0  0

+   -3.9942    1.1984    0.8046 C   0  0  0

+   -2.8795    2.5006   -0.8954 O   0  0  0

+   -4.2531   -0.0016   -0.0933 C   0  0  2

+    5.4381   -1.7787   -0.2178 C   0  0  0

+    6.3027    1.9664    0.0227 C   0  0  0

+   -5.6369   -0.5426    0.1583 C   0  0  0

+   -4.1357    0.4044   -1.4584 O   0  0  0

+   -6.8046   -0.0277   -0.6434 C   0  0  0

+   -5.8102   -1.3887    1.0023 O   0  0  0

+    0.1403    3.6911    0.0000 H   0  0  0

+   -1.1917   -3.7554    0.0000 H   0  0  0

+   -1.8059    2.4183    0.0000 H   0  0  0

+   -4.0511   -1.7042    0.0000 H   0  0  0

+   -2.6986   -1.9854    0.0000 H   0  0  0

+    3.9633   -3.2873    0.0000 H   0  0  0

+    6.6704   -0.0758    0.0000 H   0  0  0

+   -4.2468    2.2109    0.0000 H   0  0  0

+   -5.0376    1.1817    0.0000 H   0  0  0

+   -3.1765    3.5010    0.0000 H   0  0  0

+    6.2368   -2.4504    0.0000 H   0  0  0

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+   -6.3836    0.9271    0.0000 H   0  0  0

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+   -7.2256   -0.9825    0.0000 H   0  0  0

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+ 28 46  1  0

+ 28 47  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+21884-44-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 70 77                          1 V2000

+   -2.1861   -0.0907    0.8789 C   0  0  2

+   -3.3970    0.3398    0.1635 C   0  0  0

+   -1.4395    1.2709    1.1764 C   0  0  0

+   -1.2391   -1.2566    0.2795 C   0  0  0

+   -2.2118   -1.4801    1.6081 C   0  0  0

+   -2.7400   -0.5381   -0.8128 C   0  0  0

+   -3.5415    1.6141   -0.6616 C   0  0  0

+    0.0780    1.3802    1.6194 C   0  0  0

+   -1.7699    2.3757    0.5880 C   0  0  0

+    0.3487   -1.2996    0.7682 C   0  0  0

+   -1.6708   -1.9373   -1.1358 O   0  0  0

+   -1.6755   -2.4710    0.5360 C   0  0  1

+   -1.2302   -0.1716   -1.1595 C   0  0  2

+   -3.1282   -1.9677   -0.0903 C   0  0  0

+   -2.1370    2.1801   -0.9005 C   0  0  1

+   -4.1466    1.3088   -1.9198 O   0  0  0

+    1.0252    0.0484    1.4090 C   0  0  0

+    0.4959    2.3421    2.1376 O   0  0  0

+   -1.7128    3.6324    1.0639 O   0  0  0

+    1.3791   -2.1236    0.7629 C   0  0  0

+   -0.3629   -2.6610   -0.4222 C   0  0  0

+   -0.0914   -1.3227   -1.2233 C   0  0  0

+   -0.3232    0.3304    0.0213 C   0  0  0

+   -1.2488    1.2124   -1.7131 C   0  0  0

+   -3.9365   -1.6621    1.0270 O   0  0  0

+    2.2460    0.0658    1.9117 C   0  0  0

+    2.4453   -2.2585    1.6567 C   0  0  0

+    1.9452   -2.7290   -0.3592 O   0  0  0

+    0.1434   -3.7994   -0.6680 O   0  0  0

+    1.0861   -1.0925   -1.8225 C   0  0  0

+    0.8130    1.0337   -0.4974 C   0  0  0

+   -0.6185   -0.1551    1.4965 O   0  0  0

+    2.9840   -1.0947    2.1705 C   0  0  0

+    2.8755    1.2498    2.2192 O   0  0  0

+    3.1158   -3.5673    1.9156 C   0  0  0

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+    3.6524   -0.1549   -2.6112 O   0  0  0

+    2.9837    4.1518   -0.4598 C   0  0  0

+   -4.3127   -0.0235    0.0000 H   0  0  0

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+   -3.4637   -2.8940    0.0000 H   0  0  0

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+  1  2  1  0

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+ 43 67  1  0

+ 44 68  1  0

+ 44 69  1  0

+ 44 70  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2244-21-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+   -2.0706    1.2595   -0.6225 N   0  0  0

+   -2.9022    0.6755    0.4365 C   0  0  0

+   -0.9735    0.3173   -0.8735 C   0  0  0

+   -1.3644    2.6733    0.0305 Cl  0  0  0

+   -3.4787   -0.5917   -0.0282 N   0  0  0

+   -1.5159   -0.9562   -1.3614 N   0  0  0

+   -2.3571   -1.5016   -0.2895 C   0  0  0

+   -4.3478   -1.2488    1.2898 Cl  0  0  0

+   -0.3808   -1.8673   -1.5098 O   0  0  0

+    9.7808   -0.2678    0.3649 K   0  3  0

+   -3.1765    1.6830    0.0000 H   0  0  0

+   -3.9429    0.7595    0.0000 H   0  0  0

+   -0.0597   -0.1878    0.0000 H   0  0  0

+   -0.3777    1.1747    0.0000 H   0  0  0

+   -3.0960   -2.2393    0.0000 H   0  0  0

+   -1.7006   -2.3136    0.0000 H   0  0  0

+    0.4335   -2.5209    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

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+  3 13  1  0

+  3 14  1  0

+  7 15  1  0

+  7 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+22897-08-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 44                          1 V2000

+    1.7019    0.2487    0.1182 C   0  0  0

+    0.3545    0.0051   -0.1300 C   0  0  0

+    2.4735    1.5473    0.2328 C   0  0  1

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+   -1.5265   -1.5865   -0.3078 C   0  0  0

+   -1.7567    0.8676   -0.1467 C   0  0  0

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+    4.2623    2.0607   -1.0981 C   0  0  0

+    0.3881   -3.6678   -0.0209 O   0  0  0

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+   -3.7516   -0.5145    0.0923 C   0  0  0

+   -3.9129    1.8668    0.2901 C   0  0  0

+   -1.9900    3.2351    0.0671 O   0  0  0

+   -4.5172    0.6208    0.2977 C   0  0  0

+   -4.3341   -1.7409    0.0930 O   0  0  0

+   -3.0414    4.1711    0.3131 C   0  0  0

+    1.6862    2.2088    0.0000 H   0  0  0

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+    4.4668    3.0685    0.0000 H   0  0  0

+    0.9273   -5.3305    0.0000 H   0  0  0

+    2.3636   -5.1030    0.0000 H   0  0  0

+    2.1361   -3.6667    0.0000 H   0  0  0

+   -4.5001    2.7110    0.0000 H   0  0  0

+   -5.5429    0.5480    0.0000 H   0  0  0

+   -4.7753   -2.6697    0.0000 H   0  0  0

+   -2.3577    4.9391    0.0000 H   0  0  0

+   -3.8094    4.8548    0.0000 H   0  0  0

+   -3.7251    3.4031    0.0000 H   0  0  0

+  1  2  1  0

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+ 25 37  1  0

+ 26 38  1  0

+ 26 39  1  0

+ 26 40  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2298-13-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 34                          1 V2000

+    0.1449   -1.1917    0.2862 C   0  0  0

+   -0.9557   -0.3831    0.3481 N   0  0  0

+    1.3465   -0.7887    0.8755 C   0  0  0

+    0.0724   -2.4277   -0.3616 C   0  0  0

+   -2.0631   -0.7581   -0.1969 N   0  0  0

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+   -3.0904    1.2809    0.5239 C   0  0  0

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+   -4.2009    2.0921    0.5845 C   0  0  0

+   -5.3933    1.6880   -0.0087 C   0  0  0

+   -6.7646    0.0254   -1.2969 C   0  0  0

+   -6.5144    2.5114    0.0548 N   0  0  0

+   11.7064    1.5952   -0.4923 Cl  0  0  0

+   -0.8089   -2.8445    0.0000 H   0  0  0

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+    0.4601    0.6027    0.0000 H   0  0  0

+    1.0424   -4.2023    0.0000 H   0  0  0

+    3.1498   -3.4213    0.0000 H   0  0  0

+   -4.5148   -1.3193    0.0000 H   0  0  0

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+   -7.6887   -0.2850    0.0000 H   0  0  0

+   -6.4542   -0.8987    0.0000 H   0  0  0

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+   -7.4070    2.1195    0.0000 H   0  0  0

+   12.6813    1.5952    0.0000 H   0  0  0

+  1  2  1  0

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+ 16 29  1  0

+ 16 30  1  0

+ 16 31  1  0

+ 17 32  1  0

+ 17 33  1  0

+ 18 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+23165-19-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+   -2.6751    0.9665   -0.0155 N   0  3  0

+   -3.4726    0.3432    1.0489 C   0  0  0

+   -1.6320   -0.0006   -0.3818 C   0  0  0

+   -3.5255    1.2532   -1.1785 C   0  0  0

+   -2.0604    2.2063    0.4774 C   0  0  0

+   -4.0782   -0.9638    0.5353 C   0  0  0

+   -2.2836   -1.2990   -0.8596 C   0  0  0

+   -3.0355   -1.8810    0.2051 O   0  0  0

+    8.2043   -0.0545    0.0350 Cl  0  0  0

+   -3.7775    1.3372    0.0000 H   0  0  0

+   -4.5099    0.4140    0.0000 H   0  0  0

+   -0.7507   -0.5522    0.0000 H   0  0  0

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+  1  2  1  0

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+  7 22  1  0

+  7 23  1  0

+  9 24  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+23537-16-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 62 69                          1 V2000

+   -1.3784   -1.1659    0.1341 C   0  0  2

+   -0.5679   -2.3751    0.6132 C   0  0  0

+   -1.0565   -0.9794   -1.3728 C   0  0  2

+   -1.0227    0.1193    0.8252 C   0  0  0

+   -2.8541   -1.4498    0.2780 C   0  0  0

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+   -3.7931   -0.3277    0.0914 C   0  0  0

+   -3.2546   -2.5642    0.5383 O   0  0  0

+    1.4484   -1.2185   -0.0674 C   0  0  2

+    1.1348   -0.8789    1.4125 C   0  0  2

+   -0.7114   -1.5058    2.8749 O   0  0  0

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+ 40 61  1  0

+ 40 62  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+23541-50-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 69 72                          1 V2000

+   -0.2215    1.0454   -1.6250 C   0  0  0

+   -1.1967    0.4860   -0.8382 C   0  0  0

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+ 38 68  1  0

+ 39 69  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+23815-63-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 28                          1 V2000

+   -0.3523   -0.2609   -0.0561 C   0  0  0

+   -1.5265   -1.0040   -0.0501 C   0  0  0

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+   -2.8038    1.0200    0.0282 C   0  0  0

+   -2.4977   -3.1331   -0.0840 O   0  0  0

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+   -4.1151    1.7051    0.0732 N   0  3  0

+    4.6889    1.0787   -0.1211 C   0  0  0

+    4.0413   -0.9509    1.0477 N   0  0  0

+   -4.1658    2.9217    0.1051 O   0  0  0

+   -5.1434    1.0524    0.0784 O   0  5  0

+    5.0768    1.6351   -1.2794 O   0  0  0

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+ 12 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 18 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+24169-02-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 44 45                          1 V2000

+   -1.2024   -0.6538   -0.0381 C   0  0  0

+   -1.7302    0.7570    0.0087 C   0  0  0

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+ 21 42  1  0

+ 22 43  1  0

+ 26 44  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+25013-15-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 38                          1 V2000

+   -7.9170   -0.9551   -0.0911 C   0  0  0

+   -8.8728    0.0083   -0.4147 C   0  0  0

+   -6.6563   -0.5563    0.3552 C   0  0  0

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+    9.0936    0.9048    0.4999 C   0  0  0

+    8.1263   -3.1868    0.1197 C   0  0  0

+    8.1412    1.8553    0.1774 C   0  0  0

+    5.8588    2.5087   -0.6151 C   0  0  0

+   -9.8514   -0.2714    0.0000 H   0  0  0

+   -5.9045   -1.2425    0.0000 H   0  0  0

+   -9.2181   -2.6746    0.0000 H   0  0  0

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+    6.5823    3.2245    0.0000 H   0  0  0

+    5.1430    3.2322    0.0000 H   0  0  0

+    5.1353    1.7929    0.0000 H   0  0  0

+  1  2  2  0

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+ 17 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+25316-40-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 70 73                          1 V2000

+   -0.4298    1.1108   -1.5359 C   0  0  0

+   -1.2198    0.4159   -0.6551 C   0  0  0

+    0.8256    0.6073   -1.9009 C   0  0  0

+   -0.8510    2.4257   -2.1402 C   0  0  0

+   -2.5831    0.9003   -0.2325 C   0  0  2

+   -0.7700   -0.7957   -0.1135 C   0  0  0

+    1.2860   -0.5976   -1.3732 C   0  0  0

+    1.5989    1.2978   -2.7752 O   0  0  0

+   -2.3591    2.6224   -2.0045 C   0  0  2

+   -2.7458    2.3872   -0.5394 C   0  0  0

+   -2.7526    0.6820    1.1695 O   0  0  0

+    0.4766   -1.3091   -0.4648 C   0  0  0

+   -1.5547   -1.4741    0.7602 O   0  0  0

+    2.6059   -1.1270   -1.7569 C   0  0  0

+   -3.0813    1.6355   -2.8851 C   0  0  0

+   -2.7075    3.9543   -2.3874 O   0  0  0

+   -4.0771    0.1772    1.3517 C   0  0  1

+    0.9498   -2.5836    0.1037 C   0  0  0

+    3.0797   -2.4054   -1.1868 C   0  0  0

+    3.3038   -0.5138   -2.5412 O   0  0  0

+   -4.4224    1.9911   -3.4734 C   0  0  0

+   -2.5854    0.5596   -3.1194 O   0  0  0

+   -4.1337   -0.6550    2.6348 C   0  0  0

+   -4.9929    1.2669    1.4418 O   0  0  0

+    2.2708   -3.1140   -0.2792 C   0  0  0

+    0.2515   -3.1969    0.8883 O   0  0  0

+    4.3250   -2.9129   -1.5426 C   0  0  0

+   -4.8996    0.9011   -4.2647 O   0  0  0

+   -3.7257    0.2268    3.8204 C   0  0  1

+   -4.5088    2.1556    2.4468 C   0  0  2

+    2.7277   -4.3230    0.2546 C   0  0  0

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+   -3.9314   -0.5118    5.0735 N   0  0  0

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+ 38 66  1  0

+ 39 67  1  0

+ 39 68  1  0

+ 39 69  1  0

+ 40 70  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2592-95-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -1.0046    0.2616   -0.2338 C   0  0  0

+   -1.8835   -0.6673    0.3498 C   0  0  0

+    0.1260   -0.4435   -0.5713 N   0  0  0

+   -1.3880    1.5924   -0.3623 C   0  0  0

+   -3.1373   -0.2321    0.7995 C   0  0  0

+   -1.2716   -1.8683    0.3453 N   0  0  0

+   -0.1026   -1.7721   -0.1832 N   0  0  0

+    1.2922    0.0701   -1.1888 O   0  0  0

+   -2.6184    1.9906    0.0797 C   0  0  0

+   -3.4875    1.0796    0.6663 C   0  0  0

+    9.9486    0.4849    0.5721 O   0  0  0

+   -0.6728    2.2847    0.0000 H   0  0  0

+   -3.8664   -0.9097    0.0000 H   0  0  0

+    2.2032    0.4713    0.0000 H   0  0  0

+   -2.8627    2.9555    0.0000 H   0  0  0

+   -4.4518    1.3263    0.0000 H   0  0  0

+    8.9532    0.4849    0.0000 H   0  0  0

+   10.9440    0.4849    0.0000 H   0  0  0

+  1  2  2  0

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+  8 14  1  0

+  9 15  1  0

+ 10 16  1  0

+ 11 17  1  0

+ 11 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+27046-19-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+    0.4303    0.6436    0.2813 P   0  0  0

+   -0.8439   -0.4503    0.3914 N   0  0  0

+    1.7374    0.1267    1.0578 O   0  0  0

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+    0.0264    1.9997    0.7152 O   0  0  0

+   -1.9677    0.1345   -0.3523 C   0  0  0

+   -0.4319   -1.6536   -0.3435 C   0  0  0

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+   -3.0158    0.6549    0.6333 C   0  0  0

+   -0.0549   -2.7541    0.6503 C   0  0  0

+    3.0326    1.6654   -0.2266 C   0  0  0

+   -4.3951    1.3726   -0.2795 Cl  0  0  0

+    0.4508   -4.2311   -0.2517 Cl  0  0  0

+    4.1857    1.8919   -0.5045 O   0  0  0

+   -1.1665    0.6522    0.0000 H   0  0  0

+   -2.0215    1.0869    0.0000 H   0  0  0

+   -1.3680   -1.4700    0.0000 H   0  0  0

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+    1.6946    1.4048    0.0000 H   0  0  0

+    2.2116    2.7158    0.0000 H   0  0  0

+    1.0821    2.2272    0.0000 H   0  0  0

+   -3.8170    0.1372    0.0000 H   0  0  0

+   -2.9620   -0.2975    0.0000 H   0  0  0

+    0.8812   -2.9377    0.0000 H   0  0  0

+    0.5721   -2.0352    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 24  1  0

+ 10 25  1  0

+ 11 26  1  0

+ 11 27  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+27833-64-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 55 57                          1 V2000

+   -4.1591   -0.3922    0.3187 C   0  0  0

+   -5.2526    0.5799    0.1520 C   0  0  0

+   -2.9389    0.0750    0.7516 N   0  0  0

+   -4.2771   -1.6560    0.0885 N   0  0  0

+   -6.5626    0.2494    0.5021 C   0  0  0

+   -4.9710    1.8476   -0.3638 C   0  0  0

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+   -6.8683   -0.9603    1.0132 O   0  0  0

+   -7.5741    1.1850    0.3263 C   0  0  0

+   -5.9868    2.7677   -0.5291 C   0  0  0

+   -1.4270   -0.2403    2.6359 C   0  0  0

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+   -8.6664   -2.1599    0.0000 H   0  0  0

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+   -8.3811   -4.2225    0.0000 H   0  0  0

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+   16.6718   -1.0787    0.0000 H   0  0  0

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+  1  2  1  0

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+ 24 50  1  0

+ 24 51  1  0

+ 25 52  1  0

+ 25 53  1  0

+ 28 54  1  0

+ 30 55  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2898-11-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+   -1.5690   -1.2220   -0.4971 C   0  0  0

+   -2.1985    0.0813   -0.1993 C   0  0  0

+   -0.3500   -1.6662    0.2182 C   0  0  0

+   -2.1283   -1.9706   -1.4091 N   0  0  0

+   -3.5806    0.1435    0.0306 C   0  0  0

+   -1.4359    1.2468   -0.1515 C   0  0  0

+    0.7368   -2.1691   -0.4964 C   0  0  0

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+   -4.3180   -1.0331    0.0603 N   0  0  0

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+   -2.0515    2.4580    0.0921 C   0  0  0

+    1.8697   -2.5809    0.1754 C   0  0  0

+    0.8556   -1.9925    2.2689 C   0  0  0

+   -4.5477   -1.5043   -1.2942 C   0  0  0

+   -5.6352   -0.6919    0.6139 C   0  0  0

+   -3.4230    2.5205    0.2851 C   0  0  0

+   -1.1033    3.9107    0.1573 Cl  0  0  0

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+   12.8503    0.5023   -0.4127 Cl  0  0  0

+   -0.4643    1.1937    0.0000 H   0  0  0

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+ 19 35  1  0

+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+2958-05-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 64 67                          1 V2000

+    1.4344   -1.0604   -0.3823 C   0  0  1

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+ 27 64  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+29767-20-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 78 85                          1 V2000

+    3.5086    0.4290   -1.1926 C   0  0  2

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+ 46 78  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+299-11-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 37                          1 V2000

+   -5.8954    1.0694   -0.1159 C   0  0  0

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+ 21 35  1  0

+ 20 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+299-75-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+    4.2760    0.0843   -0.1539 S   0  0  0

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+   -4.1198   -1.1201    0.0000 H   0  0  0

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+ 14 29  1  0

+ 14 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+2997-92-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 33                          1 V2000

+   -5.9610    1.5333   -0.4635 C   0  0  0

+   -6.8372    1.7282    0.7470 C   0  0  0

+   -4.8132    0.6959   -0.1059 N   0  0  0

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+   -3.0697   -3.5166    0.5523 N   0  0  0

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+    8.4473   -0.0760    0.0621 Cl  0  0  0

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+ 16 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+302-70-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 20                          1 V2000

+   -2.3320   -0.3723   -0.3825 N   0  3  0

+   -3.3192    0.3675    0.4151 C   0  0  0

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+   -5.7683    1.5579    0.5398 Cl  0  0  0

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+ 10 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+304-20-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 22 22                          1 V2000

+   -2.3592   -0.3745   -0.3667 C   0  0  0

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+ 13 22  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+3054-01-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 27                          1 V2000

+    1.0968    0.4011   -0.9329 C   0  0  0

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+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3081-61-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 25                          1 V2000

+    0.5695   -0.5838    0.4154 C   0  0  0

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+ 12 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+316-42-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 79 81                          1 V2000

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+ 37 79  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+320-51-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 17                          1 V2000

+   -1.1495   -1.0412   -0.0007 C   0  0  0

+   -0.8937   -2.4166   -0.0020 F   0  0  0

+   -1.8849   -0.7026   -1.1416 F   0  0  0

+   -1.8815   -0.7041    1.1429 F   0  0  0

+    0.1555   -0.2875   -0.0021 C   0  0  0

+    0.1545    1.0961   -0.0012 C   0  0  0

+    1.3514   -0.9787    0.0013 C   0  0  0

+   -1.3504    1.9614    0.0022 Cl  0  0  0

+    1.3512    1.7914   -0.0025 C   0  0  0

+    2.5536   -0.2835    0.0000 C   0  0  0

+    2.5497    1.1057   -0.0048 C   0  0  0

+    3.7651   -0.9801    0.0039 N   0  0  0

+    1.3515   -2.0185    0.0000 H   0  0  0

+    1.3477    2.8312    0.0000 H   0  0  0

+    3.4484    1.6286    0.0000 H   0  0  0

+    3.7669   -2.0199    0.0000 H   0  0  0

+    4.6647   -0.4586    0.0000 H   0  0  0

+  2  1  1  0

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+  9 14  1  0

+ 11 15  1  0

+ 12 16  1  0

+ 12 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+33069-62-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+113119                          1 V2000

+   -3.3547   -0.1305    0.4632 C   0  0  1

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+ 62113  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3311-98-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 23                          1 V2000

+    0.9665    1.1726    0.0415 C   0  0  0

+    1.7178   -0.4463    0.0846 S   0  0  0

+    2.0553    1.9853   -0.0550 C   0  0  0

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+   -6.3024   -0.8153   -0.0726 Cl  0  0  0

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+ 14 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+33237-74-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 57                          1 V2000

+   -0.1862   -0.5410   -1.2614 C   0  0  0

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+ 25 56  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3387-36-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 35                          1 V2000

+   -3.7501    0.9224   -0.1903 C   0  0  2

+   -4.6718    0.0003    0.4777 N   0  0  0

+   -2.5633    0.2067   -0.5965 O   0  0  0

+   -3.2490    1.9743    0.8240 C   0  0  1

+   -5.9155   -0.1669   -0.0076 C   0  0  0

+   -4.2579   -0.6872    1.5860 C   0  0  0

+   -1.5398    1.2159   -0.7372 C   0  0  1

+   -1.7614    2.1718    0.4559 C   0  0  1

+   -3.9554    3.2007    0.6266 O   0  0  0

+   -6.7827   -1.0076    0.5864 N   0  0  0

+   -6.2611    0.4506   -0.9963 O   0  0  0

+   -5.1075   -1.5371    2.2017 C   0  0  0

+   -0.1608    0.5637   -0.6188 C   0  0  0

+   -1.5507    3.5200    0.0317 O   0  0  0

+   -6.4152   -1.6994    1.6839 C   0  0  0

+    0.0085   -0.3868   -1.6723 O   0  0  0

+   -7.1991   -2.4603    2.2219 O   0  0  0

+    1.4725   -1.0307   -1.4872 P   0  0  0

+    1.7107   -2.0290   -2.5535 O   0  0  0

+    2.5848    0.1296   -1.5802 O   0  0  0

+    1.5650   -1.7489   -0.0493 O   0  0  0

+   12.0848   -0.2358    0.1768 Na  0  3  0

+   20.6099    0.1832    1.6422 Na  0  3  0

+   -4.5045    1.4551    0.0000 H   0  0  0

+   -4.1718    1.9383    0.0000 H   0  0  0

+   -3.3412   -0.7993    0.0000 H   0  0  0

+   -0.8208    1.7955    0.0000 H   0  0  0

+   -0.8385    2.2054    0.0000 H   0  0  0

+   -4.4163    4.0010    0.0000 H   0  0  0

+   -7.6950   -0.8638    0.0000 H   0  0  0

+   -4.7020   -2.3668    0.0000 H   0  0  0

+    0.7623    0.5362    0.0000 H   0  0  0

+    0.0549    1.4617    0.0000 H   0  0  0

+   -1.4081    4.4324    0.0000 H   0  0  0

+    3.2239    0.7963    0.0000 H   0  0  0

+    1.6830   -2.6648    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  1  0

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+  8 14  1  0

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+ 15 17  2  0

+ 16 18  1  0

+ 18 19  2  0

+ 18 20  1  0

+ 18 21  1  0

+  7  8  1  0

+ 12 15  1  0

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+  8 28  1  0

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+ 12 31  1  0

+ 13 32  1  0

+ 13 33  1  0

+ 14 34  1  0

+ 20 35  1  0

+ 21 36  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3414-62-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 33 35                          1 V2000

+   -0.0155   -0.2988   -0.0345 N   0  0  0

+   -1.2222    0.2790   -0.3386 C   0  0  0

+    1.3078    0.2195   -0.3898 C   0  0  2

+   -0.2738   -1.4405    0.6641 C   0  0  0

+   -2.2043   -0.5677    0.2020 C   0  0  0

+   -1.6004    1.3783   -0.9830 N   0  0  0

+    2.2373   -0.8789   -0.5150 O   0  0  0

+    1.8575    1.0707    0.7763 C   0  0  1

+   -1.5584   -1.5947    0.8046 N   0  0  0

+   -3.5533   -0.2105    0.0348 C   0  0  0

+   -2.8764    1.6731   -1.1150 C   0  0  0

+    3.5448   -0.2938   -0.3305 C   0  0  1

+    3.3630    0.7253    0.8161 C   0  0  1

+    1.6949    2.4574    0.4716 O   0  0  0

+   -3.8350    0.9081   -0.6249 N   0  0  0

+   -4.5647   -1.0050    0.5457 N   0  0  0

+    4.5324   -1.3788    0.1033 C   0  0  0

+    4.1286    1.8990    0.5361 O   0  0  0

+   -5.9183   -0.6295    0.3677 O   0  0  0

+    4.6324   -2.3693   -0.9219 O   0  0  0

+    0.6892    0.9762    0.0000 H   0  0  0

+    0.3808   -2.1663    0.0000 H   0  0  0

+    0.9055    1.2919    0.0000 H   0  0  0

+   -3.0928    2.6262    0.0000 H   0  0  0

+    4.4217    0.1379    0.0000 H   0  0  0

+    4.3207    0.5304    0.0000 H   0  0  0

+    1.5811    3.4281    0.0000 H   0  0  0

+   -4.3728   -1.9633    0.0000 H   0  0  0

+    5.4882   -1.5829    0.0000 H   0  0  0

+    5.0192   -0.5313    0.0000 H   0  0  0

+    4.6626    2.7176    0.0000 H   0  0  0

+   -6.8601   -0.3682    0.0000 H   0  0  0

+    4.7306   -3.3417    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

+  2  5  2  0

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+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+ 18 31  1  0

+ 19 32  1  0

+ 20 33  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+343-94-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -2.6361    0.2073   -0.1815 C   0  0  0

+   -3.6260    0.5533    0.7562 C   0  0  0

+   -1.4920   -0.2737    0.5967 C   0  0  0

+   -2.8827    0.3686   -1.5463 C   0  0  0

+   -3.1089    0.2967    2.0062 N   0  0  0

+   -4.8458    1.0499    0.3077 C   0  0  0

+   -1.8373   -0.1953    1.8915 C   0  0  0

+   -0.1771   -0.7641    0.0476 C   0  0  0

+   -4.0860    0.8624   -1.9645 C   0  0  0

+   -5.0695    1.1968   -1.0435 C   0  0  0

+   -0.2570   -2.2725   -0.1963 C   0  0  0

+    1.0248   -2.7505   -0.7314 N   0  0  0

+    9.9402    0.7216   -0.0525 Cl  0  0  0

+   -2.4493    1.1924    0.0000 H   0  0  0

+   -3.4841   -0.5551    0.0000 H   0  0  0

+   -5.2788    0.2259    0.0000 H   0  0  0

+   -2.1090   -1.0856    0.0000 H   0  0  0

+    0.7427   -0.9071    0.0000 H   0  0  0

+    0.0583    0.1365    0.0000 H   0  0  0

+   -3.7593    1.7340    0.0000 H   0  0  0

+   -5.9059    1.6054    0.0000 H   0  0  0

+   -1.1768   -2.1295    0.0000 H   0  0  0

+   -0.4923   -3.1731    0.0000 H   0  0  0

+    1.1792   -3.6684    0.0000 H   0  0  0

+    1.7425   -2.1578    0.0000 H   0  0  0

+   10.8710    0.7216    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

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+  3  7  2  0

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+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 12 24  1  0

+ 12 25  1  0

+ 13 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+34381-68-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 53                          1 V2000

+   -1.9575   -0.5124   -0.4685 C   0  0  0

+   -3.0853    0.2374   -0.8391 C   0  0  0

+   -0.8116    0.1359   -0.0326 C   0  0  0

+   -1.9906   -1.8671   -0.5312 O   0  0  0

+   -3.0422    1.6347   -0.7650 C   0  0  0

+   -4.3025   -0.4399   -1.3022 C   0  0  0

+   -0.7779    1.5136    0.0374 C   0  0  0

+   -0.7113   -2.3321   -0.0962 C   0  0  0

+   -1.8913    2.2646   -0.3281 C   0  0  0

+   -5.5105    0.3690   -1.6989 C   0  0  0

+   -4.3360   -1.6508   -1.3654 O   0  0  0

+   -0.6813   -3.8611   -0.1432 C   0  0  0

+   -1.8457    3.6632   -0.2536 N   0  0  0

+    0.6884   -4.3589    0.3225 C   0  0  0

+   -1.6958   -4.3840    0.7167 O   0  0  0

+   -2.7755    4.3308    0.4579 C   0  0  0

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+   -2.8039    5.8373    0.4346 C   0  0  0

+   -3.5894    3.7190    1.1171 O   0  0  0

+    2.0517   -6.2372    0.7340 C   0  0  0

+   -3.9469    6.3396    1.3189 C   0  0  0

+    2.0343   -6.4309    2.2516 C   0  0  0

+    2.4404   -7.5528    0.0564 C   0  0  0

+   -3.9758    7.8692    1.2952 C   0  0  0

+   15.5316    3.1473   -0.3994 Cl  0  0  0

+    0.0673   -0.3912    0.0000 H   0  0  0

+   -3.9157    2.1708    0.0000 H   0  0  0

+    0.1328    1.9836    0.0000 H   0  0  0

+    0.3081   -2.4376    0.0000 H   0  0  0

+   -0.4818   -1.3333    0.0000 H   0  0  0

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+   -6.0807   -0.4826    0.0000 H   0  0  0

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+   -2.6068   -4.8535    0.0000 H   0  0  0

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+    1.4575   -7.8432    0.0000 H   0  0  0

+    2.7308   -8.5357    0.0000 H   0  0  0

+    3.4233   -7.2624    0.0000 H   0  0  0

+   -2.9511    7.8886    0.0000 H   0  0  0

+   -3.9952    8.8939    0.0000 H   0  0  0

+   -5.0005    7.8498    0.0000 H   0  0  0

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+ 23 50  1  0

+ 24 51  1  0

+ 24 52  1  0

+ 24 53  1  0

+ 25 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+352-11-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 15 15                          1 V2000

+   -1.9417    0.0044   -0.9563 C   0  0  0

+   -2.9531   -0.0023    0.5363 Cl  0  0  0

+   -0.4837    0.0026   -0.5751 C   0  0  0

+    0.1843   -1.1956   -0.4058 C   0  0  0

+    0.1861    1.1995   -0.4005 C   0  0  0

+    1.5216   -1.1985   -0.0563 C   0  0  0

+    1.5230    1.1990   -0.0510 C   0  0  0

+    2.1918   -0.0008    0.1244 C   0  0  0

+    3.4989   -0.0024    0.4661 F   0  0  0

+   -1.4286    0.8960    0.0000 H   0  0  0

+   -2.4596    0.8932    0.0000 H   0  0  0

+   -0.3377   -2.0820    0.0000 H   0  0  0

+   -0.3340    2.0870    0.0000 H   0  0  0

+    2.0409   -2.0864    0.0000 H   0  0  0

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+  2  1  1  0

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+  1 10  1  0

+  1 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3546-10-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+103107                          1 V2000

+    4.2136    0.2279    1.2277 C   0  0  2

+    3.2979   -0.0932    0.0385 C   0  0  1

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+   -8.0792   -4.6431    0.2200 Cl  0  0  0

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3546-41-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+159168                          1 V2000

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+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+362-74-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 59                          1 V2000

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+ 32 55  1  0

+ 32 56  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+366-70-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 36                          1 V2000

+   -2.6156    0.2917    0.2083 C   0  0  0

+   -3.8811    1.0048    0.4838 C   0  0  0

+   -1.5312    0.4273    1.0768 C   0  0  0

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+    2.9348   -4.0129    1.0305 C   0  0  0

+   11.9782    2.1761   -0.1553 Cl  0  0  0

+   -1.3361    1.4114    0.0000 H   0  0  0

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+ 16 36  1  0

+ 17 37  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+372-47-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+   -2.1811   -0.0459   -0.0004 F   0  0  0

+   -0.8312    0.0090   -0.0013 C   0  0  0

+   -0.1769    1.2336    0.0012 C   0  0  0

+   -0.0817   -1.1552    0.0012 C   0  0  0

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+    1.8893    0.0374   -0.0022 C   0  0  0

+   -0.7120    2.1212    0.0000 H   0  0  0

+   -0.5617   -2.0737    0.0000 H   0  0  0

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+  3  8  1  0

+  4  9  1  0

+  5 10  1  0

+  7 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3778-76-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 31                          1 V2000

+   -1.0396   -1.5989   -0.3958 C   0  0  0

+   -2.0111   -0.9714    0.4166 C   0  0  0

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+ 17 30  1  0

+ 18 31  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+379-79-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+172185                          1 V2000

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+3836-23-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 68 71                          1 V2000

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+38915-28-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 55 55                          1 V2000

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+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+39013-93-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 57 58                          1 V2000

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+ 29 56  1  0

+ 30 57  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+40297-54-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 50                          1 V2000

+    2.7109    0.0073    0.2090 N   0  0  0

+    1.8146   -1.0089    0.4242 C   0  0  0

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+ 25 47  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+41372-08-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 31 30                          1 V2000

+   -3.0577    0.7565    0.3727 C   0  0  1

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+ 16 31  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+43000-65-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 82 86                          1 V2000

+    6.1057    0.4666    0.4854 C   0  0  2

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+ 36 82  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4494-26-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    1.0958   -0.7276    0.4512 C   0  0  2

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+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4691-65-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 38                          1 V2000

+   -3.9287    0.5054   -0.1820 N   0  0  0

+   -4.9312    1.4196   -0.3559 C   0  0  0

+   -2.7256    0.6838    0.6347 C   0  0  2

+   -4.2564   -0.6040   -0.9027 C   0  0  0

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+   -1.6526   -0.1165    0.0925 O   0  0  0

+   -2.9721    0.1086    2.0471 C   0  0  1

+   -5.3965   -0.4185   -1.5031 N   0  0  0

+   -7.0222    1.5492   -1.5646 C   0  0  0

+   -6.2283    3.3203   -0.2390 C   0  0  0

+   -0.7317   -0.3107    1.1879 C   0  0  1

+   -1.6302   -0.5607    2.4194 C   0  0  1

+   -3.2397    1.1777    2.9567 O   0  0  0

+   -7.1711    2.7949   -1.0613 N   0  0  0

+   -7.8628    1.0684   -2.3049 O   0  0  0

+    0.1242   -1.5505    0.9210 C   0  0  0

+   -1.0705    0.0958    3.5586 O   0  0  0

+    0.8895   -1.3536   -0.2697 O   0  0  0

+    1.7614   -2.6892   -0.4886 P   0  0  0

+    2.6485   -2.8960    0.6779 O   0  0  0

+    0.7767   -3.9534   -0.6447 O   0  0  0

+    2.6530   -2.5358   -1.8204 O   0  0  0

+   13.0296    0.9133   -0.2437 Na  0  3  0

+   21.4944    2.7111   -0.5834 Na  0  3  0

+   -2.5136    1.5251    0.0000 H   0  0  0

+   -3.7947   -1.3385    0.0000 H   0  0  0

+   -3.6485   -0.4347    0.0000 H   0  0  0

+   -6.2096    4.1877    0.0000 H   0  0  0

+   -0.2510    0.4116    0.0000 H   0  0  0

+   -1.7131   -1.4243    0.0000 H   0  0  0

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+   -0.6426   -1.9563    0.0000 H   0  0  0

+    0.4374   -2.3596    0.0000 H   0  0  0

+   -0.5076    0.7560    0.0000 H   0  0  0

+    0.2436   -4.6379    0.0000 H   0  0  0

+    3.5080   -2.3887    0.0000 H   0  0  0

+  1  2  1  0

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+  5  9  1  0

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+ 17 34  1  0

+ 17 35  1  0

+ 18 36  1  0

+ 22 37  1  0

+ 23 38  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+480-81-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 47 49                          1 V2000

+    2.8361   -0.3136   -0.7287 C   0  0  2

+    1.9300   -1.1704    0.1195 C   0  0  1

+    4.0849   -0.1519    0.1150 N   0  0  0

+    2.2629    1.0765   -0.8603 C   0  0  0

+    2.5841   -1.3814    1.4675 C   0  0  0

+    0.6865   -1.6276   -0.2391 O   0  0  0

+    3.5253   -0.1302    1.5165 C   0  0  0

+    4.4395    1.2718   -0.1383 C   0  0  0

+    3.1527    1.9640   -0.5057 C   0  0  0

+    0.8742    1.3988   -1.3486 C   0  0  0

+   -0.4793   -1.2213    0.3072 C   0  0  0

+   -0.0994    1.0610   -0.3268 O   0  0  0

+   -1.7500   -1.7823   -0.1710 C   0  0  0

+   -0.4775   -0.3915    1.1951 O   0  0  0

+   -1.3496    1.5450   -0.4091 C   0  0  0

+   -3.0498   -1.3300    0.4434 C   0  0  0

+   -1.7534   -2.6891   -1.1451 C   0  0  0

+   -2.3679    1.1829    0.6411 C   0  0  2

+   -1.6576    2.2707   -1.3247 O   0  0  0

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+   -3.1832    2.4238    1.0104 C   0  0  0

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+   -5.0217   -0.1921    0.0000 H   0  0  0

+  1  2  1  0

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+ 24 46  1  0

+ 24 47  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+4801-39-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 23 22                          1 V2000

+   -2.5850   -0.9993    0.0998 C   0  0  0

+   -3.5940   -0.0301    0.1137 N   0  0  0

+   -1.5080   -0.8950    0.9700 C   0  0  0

+   -2.6614   -2.0710   -0.7805 C   0  0  0

+   -3.2805    1.2713   -0.0430 C   0  0  0

+   -0.5134   -1.8535    0.9537 C   0  0  0

+   -1.6640   -3.0259   -0.7918 C   0  0  0

+   -4.3476    2.3259    0.0993 C   0  0  0

+   -2.1396    1.5938   -0.2986 O   0  0  0

+   -0.5896   -2.9160    0.0723 C   0  0  0

+   -3.7562    3.6532   -0.1160 N   0  0  0

+    9.6805    0.6145   -0.0607 Cl  0  0  0

+   -4.5576   -0.3120    0.0000 H   0  0  0

+   -1.1777    0.0531    0.0000 H   0  0  0

+   -3.5982   -2.4322    0.0000 H   0  0  0

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+   -2.7577    3.7579    0.0000 H   0  0  0

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+  1  2  1  0

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+ 10 20  1  0

+ 11 21  1  0

+ 11 22  1  0

+ 12 23  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+491-36-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+   -0.4744    0.8955   -0.0026 C   0  0  0

+   -0.0830   -0.4620   -0.0014 C   0  0  0

+    0.4834    1.8562   -0.0018 N   0  0  0

+   -1.8333    1.2155    0.0011 C   0  0  0

+    1.3558   -0.7655    0.0007 C   0  0  0

+   -1.0479   -1.4667   -0.0018 C   0  0  0

+    1.7469    1.5576    0.0002 C   0  0  0

+   -2.7713    0.2073    0.0058 C   0  0  0

+    2.2133    0.2816    0.0014 N   0  0  0

+    1.7599   -1.9138    0.0014 O   0  0  0

+   -2.3831   -1.1257   -0.0034 C   0  0  0

+   -2.1338    2.2040    0.0000 H   0  0  0

+   -0.7646   -2.4603    0.0000 H   0  0  0

+    2.4330    2.3301    0.0000 H   0  0  0

+   -3.7766    0.4458    0.0000 H   0  0  0

+    3.2319    0.1090    0.0000 H   0  0  0

+   -3.1014   -1.8683    0.0000 H   0  0  0

+  1  2  1  0

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+  9 16  1  0

+ 11 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+4914-30-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 73 77                          1 V2000

+   -2.4299    1.2606   -0.3233 C   0  0  1

+   -3.6754    0.4198   -0.2332 C   0  0  0

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+   -3.2601    1.7695    0.0000 H   0  0  0

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+ 35 73  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+50-63-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 64 63                          1 V2000

+  -10.7486    1.5967    0.1556 C   0  0  0

+  -11.9717    2.0060   -0.4269 C   0  0  0

+  -10.5298    0.2182    0.3907 C   0  0  0

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+  -12.8982    1.0944   -0.7452 N   0  0  0

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+  -11.5344   -0.6678    0.0348 C   0  0  0

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+  -11.5107    5.9687   -0.6207 Cl  0  0  0

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+ 29 62  1  0

+ 30 63  1  0

+ 31 64  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+514-10-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 52 54                          1 V2000

+    2.1108    0.3691   -1.0184 C   0  0  1

+    1.2318    1.4024   -0.2998 C   0  0  1

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+ 22 52  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+518-47-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 41                          1 V2000

+   -2.3278    0.4146   -0.3520 C   0  0  0

+   -3.0463    1.4630    0.4335 C   0  0  0

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+ 24 38  1  0

+ 25 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+528-53-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 35 36                          1 V2000

+   -1.7234   -0.4456   -0.1731 C   0  0  0

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+ 22 34  1  0

+ 23 35  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+531-85-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 29                          1 V2000

+   -4.4871   -0.6481    0.0232 C   0  0  0

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+ 15 29  1  0

+ 16 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5323-95-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 54                          1 V2000

+    2.4337   -1.8497   -0.8391 C   0  0  1

+    1.2048   -0.9715   -0.5956 C   0  0  0

+    3.5625   -1.4189    0.0996 C   0  0  0

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+ 18 54  1  0

+ 18 55  1  0

+ 21 56  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+535-83-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 18                          1 V2000

+   -0.4411    0.1537    0.0032 C   0  0  0

+    0.5522   -0.8343    0.0028 C   0  0  0

+   -0.0520    1.5041    0.0007 C   0  0  0

+   -1.8603   -0.2144    0.0002 C   0  0  0

+    1.8251   -0.5013    0.0002 N   0  3  0

+    1.2995    1.7955   -0.0020 C   0  0  0

+   -2.7985    0.7390    0.0006 O   0  0  0

+   -2.2169   -1.5037   -0.0031 O   0  0  0

+    2.2171    0.7594   -0.0022 C   0  0  0

+    2.8372   -1.5605    0.0003 C   0  0  0

+    0.2821   -1.8360    0.0000 H   0  0  0

+   -0.7602    2.2623    0.0000 H   0  0  0

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+ 10 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+  8 18  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+53956-04-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+124129                          1 V2000

+   -2.8886    0.5786    0.3926 C   0  0  1

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+   -3.0784   -1.3007    1.8811 O   0  0  0

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+    4.7952   -3.6317   -2.5409 C   0  0  0

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+ 59124  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+54-21-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 16                          1 V2000

+   -1.4989    0.1525   -0.0867 C   0  0  0

+   -2.3974   -0.8854    0.2252 C   0  0  0

+   -0.1726   -0.1596   -0.4227 C   0  0  0

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+   -0.6487   -2.4844   -0.1377 C   0  0  0

+    9.9342    0.2541    0.0811 Na  0  3  0

+    0.5204    0.5864    0.0000 H   0  0  0

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+  7 15  1  0

+ 10 16  1  0

+  9 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5418-93-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 18                          1 V2000

+    0.9188    0.8768   -0.0027 C   0  0  0

+    0.6202   -0.4955   -0.0002 C   0  0  0

+    2.3014    0.9702   -0.0023 N   0  0  0

+   -0.1076    1.8091    0.0001 C   0  0  0

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+   -0.7143   -0.9092    0.0004 C   0  0  0

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+   -1.4205    1.3855    0.0053 C   0  0  0

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+   -3.3800   -0.4835   -0.0006 Cl  0  0  0

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+    0.1113    2.8227    0.0000 H   0  0  0

+   -0.9457   -1.9200    0.0000 H   0  0  0

+   -2.1871    2.0838    0.0000 H   0  0  0

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+  1  2  2  0

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+  6 14  1  0

+  8 15  1  0

+ 10 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+54556-98-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 59                          1 V2000

+   -0.9408   -1.1874    0.5011 C   0  0  0

+   -1.8113   -1.8769   -0.5177 C   0  0  0

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+   -1.6093    0.0850    0.9542 C   0  0  0

+   -0.7474   -2.0498    1.6241 O   0  0  0

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+    1.2692   -0.0124    0.5351 C   0  0  0

+    0.7458   -1.4141   -1.3341 C   0  0  0

+   -1.8915    1.0487    0.0635 O   0  0  0

+   -1.8911    0.2376    2.1191 O   0  0  0

+    0.2130   -3.0319    1.2300 C   0  0  0

+   -3.1711   -3.7389   -1.1630 C   0  0  0

+   -2.8513   -1.9094   -2.6741 C   0  0  0

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+    1.9705   -1.1146   -1.9015 C   0  0  0

+   -2.5356    2.2746    0.5000 C   0  0  0

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+   -3.4081   -3.1419   -2.3868 C   0  0  0

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+   -4.7247    3.4467    0.7505 C   0  0  0

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+   -1.6426   -3.6782    0.0000 H   0  0  0

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+   -1.3236    2.9215    0.0000 H   0  0  0

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+    0.8322   -5.6923    0.0000 H   0  0  0

+    2.1436   -5.7069    0.0000 H   0  0  0

+    2.1582   -4.3955    0.0000 H   0  0  0

+   -2.0209    5.0681    0.0000 H   0  0  0

+   -3.1280    5.5843    0.0000 H   0  0  0

+   -5.4766    3.9895    0.0000 H   0  0  0

+   -5.4307    2.8454    0.0000 H   0  0  0

+   -4.1631    6.1613    0.0000 H   0  0  0

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+  1  2  1  0

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+ 25 54  1  0

+ 27 55  1  0

+ 27 56  1  0

+ 27 57  1  0

+ 28 58  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+5461-85-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 24 23                          1 V2000

+    0.7336   -0.4281   -0.3698 N   0  0  0

+   -0.5165    0.1682   -0.3168 C   0  0  0

+    1.9029    0.3565   -0.7739 C   0  0  0

+    0.8683   -1.6727   -0.0583 N   0  0  0

+   -1.5825   -0.5166    0.2163 N   0  0  0

+   -0.6809    1.3754   -0.7713 N   0  0  0

+    2.8489    0.5130    0.4183 C   0  0  0

+    1.9669   -2.1967   -0.1050 O   0  0  0

+   -2.8682    0.0376    0.1635 N   0  3  0

+    4.1768    1.1048   -0.0585 C   0  0  0

+    2.2163    1.4468    1.4522 C   0  0  0

+   -3.0658    1.0581   -0.4713 O   0  0  0

+   -3.7882   -0.5011    0.7525 O   0  5  0

+    2.1026    1.2610    0.0000 H   0  0  0

+    1.1376    0.8784    0.0000 H   0  0  0

+   -1.5066   -1.4398    0.0000 H   0  0  0

+   -0.8059    2.2933    0.0000 H   0  0  0

+    3.1152   -0.3742    0.0000 H   0  0  0

+    4.5539    0.2587    0.0000 H   0  0  0

+    5.0229    1.4819    0.0000 H   0  0  0

+    3.7997    1.9509    0.0000 H   0  0  0

+    2.9832    1.9663    0.0000 H   0  0  0

+    1.6968    2.2137    0.0000 H   0  0  0

+    1.4494    0.9273    0.0000 H   0  0  0

+  1  2  1  0

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+ 10 21  1  0

+ 11 22  1  0

+ 11 23  1  0

+ 11 24  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+548-42-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 36 39                          1 V2000

+   -1.5481    0.0853    0.0953 C   0  0  0

+   -0.6144   -0.9233    0.3579 C   0  0  0

+   -1.2833    1.5244    0.1159 C   0  0  0

+   -2.8964   -0.1079   -0.2262 C   0  0  0

+    0.7632   -0.4588    0.7082 C   0  0  2

+   -1.0878   -2.1922    0.2646 C   0  0  0

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+   -3.4178    1.1414   -0.3784 N   0  0  0

+   -3.3522   -1.4226   -0.3080 C   0  0  0

+    1.0740    0.8703    0.0171 C   0  0  1

+    1.8023   -1.4720    0.3217 C   0  0  0

+   -2.4225   -2.4249   -0.0654 C   0  0  0

+    2.4634    1.2402    0.3009 N   0  0  0

+    2.9385   -1.1095   -0.2023 C   0  0  0

+    3.3048    0.3197   -0.4719 C   0  0  0

+    2.6685    2.5787   -0.2685 C   0  0  0

+    3.9368   -2.1818   -0.5554 C   0  0  0

+    0.0020    0.2329    0.0000 H   0  0  0

+   -0.4306   -2.9834    0.0000 H   0  0  0

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+    1.5658   -2.4730    0.0000 H   0  0  0

+   -2.7511   -3.3995    0.0000 H   0  0  0

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+    3.1840   -2.8826    0.0000 H   0  0  0

+    4.6376   -2.9346    0.0000 H   0  0  0

+    4.6896   -1.4810    0.0000 H   0  0  0

+  1  2  2  0

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+ 17 33  1  0

+ 18 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+55-55-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 42                          1 V2000

+  -14.0848    0.1542   -0.4443 S   0  0  0

+  -14.9926   -0.9784    0.0136 O   0  0  0

+  -12.8167   -0.4762   -1.0020 O   0  0  0

+  -14.7408    0.7496   -1.5553 O   0  0  0

+  -13.6895    0.8346    0.7389 O   0  0  0

+   -1.6857    0.7680    0.8370 C   0  0  0

+   -2.5137   -0.2651    1.2547 C   0  0  0

+   -0.4463    0.4814    0.2797 C   0  0  0

+   -2.1020    2.0972    0.9721 N   0  0  0

+   -2.1043   -1.5770    1.1157 C   0  0  0

+   -0.0386   -0.8306    0.1415 C   0  0  0

+   -1.2279    3.1870    0.5312 C   0  0  0

+   -0.8666   -1.8623    0.5591 C   0  0  0

+   -0.4641   -3.1543    0.4230 O   0  0  0

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+   13.9163    0.8105   -0.6932 C   0  0  0

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+   14.3241   -0.5020   -0.8315 C   0  0  0

+   13.1351    3.5161   -0.4419 C   0  0  0

+   13.4964   -1.5333   -0.4140 C   0  0  0

+   13.8989   -2.8253   -0.5500 O   0  0  0

+  -15.6274   -1.7703    0.0000 H   0  0  0

+  -11.9079   -0.9280    0.0000 H   0  0  0

+   -3.5110   -0.0768    0.0000 H   0  0  0

+    0.2443    1.2251    0.0000 H   0  0  0

+   -3.0994    2.2851    0.0000 H   0  0  0

+   -2.7942   -2.3214    0.0000 H   0  0  0

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+   -0.5929    3.9787    0.0000 H   0  0  0

+   -2.0196    3.8220    0.0000 H   0  0  0

+   -0.1622   -4.1233    0.0000 H   0  0  0

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+   14.6069    1.5542    0.0000 H   0  0  0

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+   13.7701    4.3078    0.0000 H   0  0  0

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+  1  2  1  0

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+ 20 39  1  0

+ 21 40  1  0

+ 21 41  1  0

+ 21 42  1  0

+ 23 43  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5550-12-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 40                          1 V2000

+   -0.1306   -2.0967    0.0779 C   0  0  0

+   -1.1463   -1.2103    0.3136 N   0  0  0

+    0.8408   -1.8420    1.0528 C   0  0  0

+    0.0722   -3.0650   -0.8230 N   0  0  0

+   -2.3900   -1.0942   -0.4519 C   0  0  2

+   -0.7892   -0.4548    1.3927 C   0  0  0

+    0.3795   -0.8285    1.8252 N   0  0  0

+    2.0211   -2.6217    1.0523 C   0  0  0

+    1.1742   -3.7813   -0.8140 C   0  0  0

+   -2.8750    0.2642   -0.3792 O   0  0  0

+   -3.4907   -1.9430    0.2221 C   0  0  1

+    2.1574   -3.5790    0.1082 N   0  0  0

+    2.8940   -2.4343    1.8825 O   0  0  0

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+   -5.7193   -1.7814   -0.7311 O   0  0  0

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+   -5.2785    3.8343   -0.0791 P   0  0  0

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+   -4.7519    5.2034   -0.7428 O   0  0  0

+   13.4407    1.1307   -0.3108 Na  0  3  0

+   21.8659    3.1342   -0.3302 Na  0  3  0

+   -2.1257   -2.0067    0.0000 H   0  0  0

+   -1.1678    0.4166    0.0000 H   0  0  0

+   -2.6679   -2.4180    0.0000 H   0  0  0

+    2.9343   -4.1258    0.0000 H   0  0  0

+    0.6042   -5.3678    0.0000 H   0  0  0

+    2.2274   -5.0976    0.0000 H   0  0  0

+   -5.2345    0.1028    0.0000 H   0  0  0

+   -5.5235   -0.5099    0.0000 H   0  0  0

+   -3.7810   -4.1090    0.0000 H   0  0  0

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+   -6.4862   -2.3422    0.0000 H   0  0  0

+   -4.0758    4.0080    0.0000 H   0  0  0

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+  1  2  1  0

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+  6  7  2  0

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+ 17 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 19 38  1  0

+ 23 39  1  0

+ 24 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+569-26-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 38 41                          1 V2000

+   -1.5804    0.0735    0.0930 C   0  0  0

+   -0.6387   -0.9405    0.2793 C   0  0  0

+   -1.3085    1.5099    0.1452 C   0  0  0

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+   -2.4727    2.0994   -0.0790 C   0  0  0

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+    1.7675   -0.2290    0.0000 H   0  0  0

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+    3.4150   -2.7722    0.0000 H   0  0  0

+    4.8828   -2.7732    0.0000 H   0  0  0

+    4.8838   -1.3054    0.0000 H   0  0  0

+  1  2  2  0

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+ 17 35  1  0

+ 18 36  1  0

+ 18 37  1  0

+ 18 38  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+57-47-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 41 43                          1 V2000

+    1.7749   -0.8789   -0.4939 C   0  0  1

+    0.5251   -0.0372   -0.3642 C   0  0  0

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+   -0.7873   -0.2946   -0.7067 C   0  0  0

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+ 20 40  1  0

+ 20 41  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+570-74-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 73 76                          1 V2000

+   -0.8456   -2.9065   -0.5295 C   0  0  0

+    0.2939   -1.8903   -0.4306 C   0  0  0

+    0.0987   -0.9939    0.8206 C   0  0  0

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+ 27 72  1  0

+ 27 73  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+58-19-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 57                          1 V2000

+    0.9037    0.8825   -0.0725 C   0  0  2

+    0.0092   -0.2399    0.4740 C   0  0  1

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+   -3.6360   -1.2230   -0.2597 C   0  0  2

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+ 21 52  1  0

+ 21 53  1  0

+ 21 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+58-56-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 25 24                          1 V2000

+   -2.2907    0.6288    0.2282 C   0  0  0

+   -3.0960   -0.4875    0.3889 C   0  0  0

+   -1.0885    0.4836   -0.4562 C   0  0  0

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+    0.5580   -0.9382   -1.6942 C   0  0  0

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+ 12 24  1  0

+ 13 25  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+581-64-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 28 29                          1 V2000

+   -2.6592    1.0317   -0.3856 C   0  0  0

+   -3.3516   -0.0367    0.3611 C   0  0  0

+   -1.4118    0.9261   -0.7720 N   0  0  0

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+    0.8107    0.2058   -1.2094 C   0  0  0

+    0.2601   -2.2305    0.1320 C   0  0  0

+   -6.6627    1.4089    0.8365 N   0  0  0

+    1.7536   -0.7574   -1.0846 C   0  0  0

+    1.5072   -1.9714   -0.4269 C   0  0  0

+    2.5142   -2.9194   -0.3320 N   0  0  0

+   11.4437    1.2907    0.4848 Cl  0  0  0

+   -2.9141    3.0486    0.0000 H   0  0  0

+   -5.1872   -0.7396    0.0000 H   0  0  0

+   -5.1481    3.1682    0.0000 H   0  0  0

+    1.1216    1.1389    0.0000 H   0  0  0

+   -0.0147   -3.1749    0.0000 H   0  0  0

+   -7.0551    2.3108    0.0000 H   0  0  0

+   -7.2475    0.6181    0.0000 H   0  0  0

+    2.6969   -0.4787    0.0000 H   0  0  0

+    2.2884   -3.8767    0.0000 H   0  0  0

+    3.4561   -2.6363    0.0000 H   0  0  0

+   12.4273    1.2907    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  1  0

+  6 10  2  0

+  7 11  2  0

+  9 12  2  0

+ 10 13  1  0

+ 11 14  1  0

+ 12 15  1  0

+ 15 16  1  0

+  7  9  1  0

+  8 10  1  0

+ 14 15  2  0

+  4 18  1  0

+  6 19  1  0

+  8 20  1  0

+ 11 21  1  0

+ 12 22  1  0

+ 13 23  1  0

+ 13 24  1  0

+ 14 25  1  0

+ 16 26  1  0

+ 16 27  1  0

+ 17 28  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+5858-81-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 43 43                          1 V2000

+    0.3033    1.2638   -0.4367 C   0  0  0

+   -0.6922    0.4328    0.2405 C   0  0  0

+    1.5467    0.6935   -0.8105 C   0  0  0

+    0.0466    2.6086   -0.7263 C   0  0  0

+   -0.3911   -0.9039    0.5018 C   0  0  0

+   -1.8912    0.9550    0.6097 N   0  0  0

+    1.8078   -0.6535   -0.5294 C   0  0  0

+    2.5023    1.4964   -1.4622 C   0  0  0

+    0.9950    3.3570   -1.3592 C   0  0  0

+    0.8571   -1.4392    0.1156 C   0  0  0

+   -1.2981   -1.6901    1.1279 O   0  0  0

+   -2.9835    0.3375    0.3100 N   0  0  0

+    2.2199    2.8024   -1.7226 C   0  0  0

+    1.1557   -2.8425    0.3975 C   0  0  0

+   -4.1918    0.9106    0.5916 C   0  0  0

+    1.6582   -3.1939    1.5874 O   0  0  0

+    0.9267   -3.7759   -0.5344 O   0  0  0

+   -5.3750    0.2964    0.1724 C   0  0  0

+   -4.2505    2.1111    1.3053 C   0  0  0

+   -6.5908    0.8807    0.4602 C   0  0  0

+   -5.3138   -1.2204   -0.7222 S   0  0  0

+   -5.4733    2.6834    1.5857 C   0  0  0

+   -6.6408    2.0721    1.1622 C   0  0  0

+   -5.4737   -2.2471    0.2472 O   0  0  0

+   -6.1403   -1.0298   -1.8623 O   0  0  0

+   -3.8981   -1.3753   -1.2590 O   0  0  0

+   -7.9731    2.7043    1.4722 C   0  0  0

+   13.7227   -0.0746   -0.2529 Na  0  3  0

+   22.3057    0.6026    0.6815 Na  0  3  0

+   -0.8902    2.9581    0.0000 H   0  0  0

+    2.7489   -0.9910    0.0000 H   0  0  0

+    3.4483    1.1729    0.0000 H   0  0  0

+    0.8739    4.3495    0.0000 H   0  0  0

+   -2.0536   -2.3450    0.0000 H   0  0  0

+    2.9978    3.4305    0.0000 H   0  0  0

+   -3.4202    2.6682    0.0000 H   0  0  0

+   -7.4258    0.3308    0.0000 H   0  0  0

+   -5.4956    3.6830    0.0000 H   0  0  0

+   -7.5445    3.6076    0.0000 H   0  0  0

+   -8.8764    3.1329    0.0000 H   0  0  0

+   -8.4017    1.8010    0.0000 H   0  0  0

+    0.6885   -4.7469    0.0000 H   0  0  0

+   -2.9042   -1.4840    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  2  0

+  3  8  1  0

+  4  9  2  0

+  5 10  2  0

+  5 11  1  0

+  6 12  2  0

+  8 13  2  0

+ 10 14  1  0

+ 12 15  1  0

+ 14 16  2  0

+ 14 17  1  0

+ 15 18  2  0

+ 15 19  1  0

+ 18 20  1  0

+ 18 21  1  0

+ 19 22  2  0

+ 20 23  2  0

+ 21 24  2  0

+ 21 25  2  0

+ 21 26  1  0

+ 23 27  1  0

+  7 10  1  0

+  9 13  1  0

+ 22 23  1  0

+  4 30  1  0

+  7 31  1  0

+  8 32  1  0

+  9 33  1  0

+ 11 34  1  0

+ 13 35  1  0

+ 19 36  1  0

+ 20 37  1  0

+ 22 38  1  0

+ 27 39  1  0

+ 27 40  1  0

+ 27 41  1  0

+ 17 42  1  0

+ 26 43  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+59-88-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 18 17                          1 V2000

+   -3.1677   -0.4493   -0.0975 C   0  0  0

+   -4.0547    0.5194   -0.5489 C   0  0  0

+   -1.9700   -0.0682    0.4945 C   0  0  0

+   -3.4817   -1.8035   -0.2331 N   0  0  0

+   -3.7437    1.8578   -0.4081 C   0  0  0

+   -1.6653    1.2715    0.6321 C   0  0  0

+   -2.6082   -2.7550    0.2114 N   0  0  0

+   -2.5508    2.2336    0.1815 C   0  0  0

+    8.2177   -0.0160   -0.0773 Cl  0  0  0

+   -5.0054    0.2700    0.0000 H   0  0  0

+   -1.2463   -0.7333    0.0000 H   0  0  0

+   -4.4322   -2.0537    0.0000 H   0  0  0

+   -4.4649    2.5256    0.0000 H   0  0  0

+   -0.7155    1.5243    0.0000 H   0  0  0

+   -2.9029   -3.6927    0.0000 H   0  0  0

+   -1.6488   -2.5414    0.0000 H   0  0  0

+   -2.2973    3.1832    0.0000 H   0  0  0

+    9.2006   -0.0160    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  2  0

+  4  7  1  0

+  5  8  2  0

+  6  8  1  0

+  2 10  1  0

+  3 11  1  0

+  4 12  1  0

+  5 13  1  0

+  6 14  1  0

+  7 15  1  0

+  7 16  1  0

+  8 17  1  0

+  9 18  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+593-51-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  7                          1 V2000

+   -5.7285    0.5850   -0.0029 C   0  0  0

+   -4.8024   -0.5553    0.0028 N   0  0  0

+    3.8387    0.0212   -0.0001 Cl  0  0  0

+   -4.8733    1.2796    0.0000 H   0  0  0

+   -6.4231    1.4402    0.0000 H   0  0  0

+   -6.5837   -0.1096    0.0000 H   0  0  0

+   -5.1958   -1.5844    0.0000 H   0  0  0

+   -3.7145   -0.3814    0.0000 H   0  0  0

+    4.9404    0.0212    0.0000 H   0  0  0

+  1  2  1  0

+  1  4  1  0

+  1  5  1  0

+  1  6  1  0

+  2  7  1  0

+  2  8  1  0

+  3  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+59708-57-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 44                          1 V2000

+   -4.0307    0.4010   -0.0300 C   0  0  0

+   -5.1335    1.1669    0.3181 C   0  0  0

+   -2.8730    0.5160    0.6725 O   0  0  0

+   -4.1132   -0.4870   -1.0930 C   0  0  0

+   -6.3093    1.0482   -0.3978 C   0  0  0

+   -5.0492    2.1281    1.4757 C   0  0  0

+   -1.9389   -0.3888    0.0803 C   0  0  0

+   -5.2927   -0.6061   -1.8018 C   0  0  0

+   -6.3873    0.1667   -1.4598 C   0  0  0

+   -7.5079    1.8801   -0.0202 C   0  0  0

+   -0.6067   -0.3085    0.8283 C   0  0  0

+    0.3935   -1.2772    0.1942 C   0  0  0

+   -0.0954    1.0236    0.7490 O   0  0  0

+    1.6726   -1.2001    0.9125 N   0  0  0

+    2.5826   -2.1489    0.2571 C   0  0  0

+    3.9418   -2.1197    0.9590 C   0  0  0

+    1.9956   -3.5594    0.3409 C   0  0  0

+    2.7583   -1.7560   -1.2111 C   0  0  0

+   12.4339    1.7649   -0.4737 Cl  0  0  0

+   -3.4170   -1.1777    0.0000 H   0  0  0

+   -4.0723    2.0424    0.0000 H   0  0  0

+   -4.9635    3.1050    0.0000 H   0  0  0

+   -6.0261    2.2138    0.0000 H   0  0  0

+   -2.7727   -0.9050    0.0000 H   0  0  0

+   -1.6423   -1.3235    0.0000 H   0  0  0

+   -5.5420   -1.5545    0.0000 H   0  0  0

+   -7.2771   -0.2456    0.0000 H   0  0  0

+   -6.9487    2.6857    0.0000 H   0  0  0

+   -8.3135    2.4393    0.0000 H   0  0  0

+   -8.0671    1.0745    0.0000 H   0  0  0

+   -0.9472   -1.2282    0.0000 H   0  0  0

+   -0.4403   -1.7934    0.0000 H   0  0  0

+    0.6901   -2.2119    0.0000 H   0  0  0

+    0.2560    1.9391    0.0000 H   0  0  0

+    2.0300   -0.2869    0.0000 H   0  0  0

+    3.9629   -3.1001    0.0000 H   0  0  0

+    4.9222   -2.0986    0.0000 H   0  0  0

+    3.9207   -1.1393    0.0000 H   0  0  0

+    1.0902   -3.1826    0.0000 H   0  0  0

+    1.6188   -4.4648    0.0000 H   0  0  0

+    2.9010   -3.9362    0.0000 H   0  0  0

+    3.6535   -2.1563    0.0000 H   0  0  0

+    3.1586   -0.8608    0.0000 H   0  0  0

+    1.8631   -1.3557    0.0000 H   0  0  0

+   13.4146    1.7649    0.0000 H   0  0  0

+  1  2  2  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  4  8  2  0

+  5  9  2  0

+  5 10  1  0

+  7 11  1  0

+ 11 12  1  0

+ 11 13  1  0

+ 12 14  1  0

+ 14 15  1  0

+ 15 16  1  0

+ 15 17  1  0

+ 15 18  1  0

+  8  9  1  0

+  4 20  1  0

+  6 21  1  0

+  6 22  1  0

+  6 23  1  0

+  7 24  1  0

+  7 25  1  0

+  8 26  1  0

+  9 27  1  0

+ 10 28  1  0

+ 10 29  1  0

+ 10 30  1  0

+ 11 31  1  0

+ 12 32  1  0

+ 12 33  1  0

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+ 16 36  1  0

+ 16 37  1  0

+ 16 38  1  0

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+ 17 40  1  0

+ 17 41  1  0

+ 18 42  1  0

+ 18 43  1  0

+ 18 44  1  0

+ 19 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+598-57-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  8                          1 V2000

+    0.4154   -0.0096   -0.0016 N   0  3  0

+   -0.8067   -0.6947   -0.0011 N   0  0  0

+    0.4309    1.2083    0.0001 O   0  0  0

+    1.4624   -0.6320    0.0013 O   0  5  0

+   -2.0660    0.0539    0.0014 C   0  0  0

+   -0.8192   -1.6768    0.0000 H   0  0  0

+   -1.5641    0.8981    0.0000 H   0  0  0

+   -2.9102    0.5558    0.0000 H   0  0  0

+   -2.5679   -0.7903    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  2  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  5  7  1  0

+  5  8  1  0

+  5  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+60-57-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 31                          1 V2000

+   -0.6413    0.8053    1.2452 C   0  0  1

+   -0.6473   -0.7546    1.2732 C   0  0  2

+    0.4894    1.1471    0.2257 C   0  0  1

+   -1.9885    1.1856    0.5627 C   0  0  2

+    0.4802   -1.1413    0.2663 C   0  0  2

+   -1.9977   -1.1488    0.6049 C   0  0  2

+    1.5204    0.0040    0.5434 C   0  0  0

+   -0.0620    0.6416   -1.1125 C   0  0  0

+    1.1181    2.8364    0.2663 Cl  0  0  0

+   -3.0708    0.8145    1.6213 C   0  0  2

+   -2.1515    0.0003   -0.4518 C   0  0  0

+   -0.0673   -0.6790   -1.0890 C   0  0  0

+    1.0787   -2.8400    0.3505 Cl  0  0  0

+   -3.0768   -0.7309    1.6493 C   0  0  1

+    2.9007   -0.0221   -0.6164 Cl  0  0  0

+    2.0771    0.0339    2.2580 Cl  0  0  0

+   -0.5891    1.6358   -2.4343 Cl  0  0  0

+   -4.1062    0.0346    1.0199 O   0  0  0

+   -0.6037   -1.7152   -2.3744 Cl  0  0  0

+   -0.6502    1.7674    0.0000 H   0  0  0

+   -0.6696   -1.7165    0.0000 H   0  0  0

+   -2.0150    2.1474    0.0000 H   0  0  0

+   -2.0388   -2.1100    0.0000 H   0  0  0

+   -3.5219    1.6643    0.0000 H   0  0  0

+   -2.9613    0.5198    0.0000 H   0  0  0

+   -2.9632   -0.5163    0.0000 H   0  0  0

+   -3.5418   -1.5732    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  1  0

+  3  7  1  0

+  3  8  1  0

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+  4 10  1  0

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+  7 15  1  0

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+  8 17  1  0

+ 10 18  1  0

+ 12 19  1  0

+  5  7  1  0

+  6 11  1  0

+  8 12  2  0

+ 10 14  1  0

+ 14 18  1  0

+  1 20  1  0

+  2 21  1  0

+  4 22  1  0

+  6 23  1  0

+ 10 24  1  0

+ 11 25  1  0

+ 11 26  1  0

+ 14 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+60254-83-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 56                          1 V2000

+   -0.5002    0.1914   -0.0615 C   0  0  0

+   -0.5225    1.5629   -0.7394 C   0  0  0

+   -1.7907   -0.5319   -0.3487 C   0  0  0

+    0.6242   -0.5914   -0.5801 N   0  0  0

+    0.6811    2.3582   -0.3037 C   0  0  0

+   -2.9646    0.0043    0.0398 N   0  0  0

+   -1.7729   -1.5965   -0.9294 O   0  0  0

+    1.8274   -0.5242    0.0235 C   0  0  0

+    1.7904    2.4385   -1.1243 C   0  0  0

+    0.6736    3.0121    0.9144 C   0  0  0

+   -4.2192   -0.6989   -0.2395 C   0  0  0

+    2.9841   -1.3295   -0.5100 C   0  0  0

+    1.9792    0.1844    0.9959 O   0  0  0

+    2.8946    3.1681   -0.7246 C   0  0  0

+    1.7775    3.7415    1.3140 C   0  0  0

+   -5.2426   -0.3674    0.8485 C   0  0  0

+   -4.7519   -0.2626   -1.5799 C   0  0  0

+    4.1706   -1.0847    0.3137 N   0  0  0

+    2.8893    3.8171    0.4957 C   0  0  0

+   -4.8772   -1.1096    2.1355 C   0  0  0

+   -4.5232    0.8516   -1.9874 O   0  0  0

+   -5.4805   -1.1119   -2.3213 O   0  0  0

+    5.3324   -1.7026    0.0223 C   0  0  0

+   -4.7656   -0.1086    3.2873 C   0  0  0

+   -5.9634   -2.1380    2.4571 C   0  0  0

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+   -0.1270    3.4368    0.0000 H   0  0  0

+   -4.1298   -1.6007    0.0000 H   0  0  0

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+   -4.0659   -1.5134    0.0000 H   0  0  0

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+    7.6038   -3.1388    0.0000 H   0  0  0

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+  2  1  1  0

+  3  1  1  0

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+  5  2  1  0

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+ 15 19  1  0

+  1 29  1  0

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+ 26 53  1  0

+ 26 54  1  0

+ 28 55  1  0

+ 28 56  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6028-07-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+   -1.9852   -1.0148   -0.2383 C   0  0  0

+   -3.0856   -0.1597   -0.4011 C   0  0  0

+   -0.9852   -0.2666    0.4225 C   0  0  0

+   -1.7332   -2.3519   -0.5789 C   0  0  0

+   -2.7593    1.0590    0.1396 C   0  0  0

+   -4.4356   -0.3959   -1.0263 C   0  0  0

+   -1.4875    1.0007    0.6416 N   0  0  0

+    0.2329   -0.8643    0.7220 C   0  0  0

+   -0.5313   -2.9191   -0.2777 C   0  0  0

+   -3.7305    2.1625    0.1088 C   0  0  0

+   -5.4558    0.5039   -0.3257 C   0  0  0

+    0.4578   -2.1826    0.3727 C   0  0  0

+   -4.9722    1.8622   -0.1295 N   0  0  0

+   -3.3023    3.5879    0.3453 C   0  0  0

+    1.6495   -2.7650    0.6669 O   0  0  0

+   11.0618    1.0793   -0.2537 Cl  0  0  0

+   -2.5383   -2.9743    0.0000 H   0  0  0

+   -5.2620   -0.9897    0.0000 H   0  0  0

+   -4.0411   -1.3339    0.0000 H   0  0  0

+   -0.8965    1.8291    0.0000 H   0  0  0

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+   -0.4302   -3.9317    0.0000 H   0  0  0

+   -6.3636    0.9638    0.0000 H   0  0  0

+   -6.0269   -0.3384    0.0000 H   0  0  0

+   -2.3277    3.2951    0.0000 H   0  0  0

+   -3.0095    4.5625    0.0000 H   0  0  0

+   -4.2769    3.8807    0.0000 H   0  0  0

+    2.5638   -3.2118    0.0000 H   0  0  0

+   12.0794    1.0793    0.0000 H   0  0  0

+  1  2  1  0

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+ 15 28  1  0

+ 16 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+604-35-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 79 82                          1 V2000

+   -2.6259    1.4932    1.2529 C   0  0  0

+   -2.3536    0.3076    0.3249 C   0  0  0

+   -0.8500    0.0953    0.2325 C   0  0  0

+   -3.0427   -0.9115    0.8836 C   0  0  0

+   -2.9546    0.6107   -1.0455 C   0  0  0

+   -0.5745   -1.2983   -0.3553 C   0  0  0

+   -0.2091    1.1804   -0.6343 C   0  0  0

+   -2.4582   -2.0527    1.0663 C   0  0  0

+   -4.5219   -0.7628    1.1996 C   0  0  0

+   -4.3974    0.1104   -1.1063 C   0  0  0

+    0.9149   -1.4228   -0.6059 C   0  0  0

+   -1.0349   -2.3349    0.6746 C   0  0  0

+    1.3236    1.0219   -0.6042 C   0  0  0

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+ 31 78  1  0

+ 31 79  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+61-76-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 26                          1 V2000

+   -2.6992   -0.6537   -0.1055 C   0  0  0

+   -3.7030    0.4185    0.2323 C   0  0  2

+   -1.6048   -0.8566    0.7123 C   0  0  0

+   -2.8777   -1.4373   -1.2308 C   0  0  0

+   -3.2864    1.7337   -0.4292 C   0  0  0

+   -3.7543    0.5934    1.6496 O   0  0  0

+   -0.6813   -1.8442    0.4010 C   0  0  0

+   -1.9590   -2.4219   -1.5432 C   0  0  0

+   -4.2648    2.7788   -0.0999 N   0  0  0

+   -0.8598   -2.6254   -0.7312 C   0  0  0

+    0.3966   -2.0456    1.2039 O   0  0  0

+   -3.8082    4.0081   -0.7620 C   0  0  0

+   10.4778    0.8036   -0.0775 Cl  0  0  0

+   -4.4941   -0.0333    0.0000 H   0  0  0

+   -1.1672   -0.0576    0.0000 H   0  0  0

+   -3.7572   -1.6745    0.0000 H   0  0  0

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+   -0.3594   -3.3866    0.0000 H   0  0  0

+    1.2921   -2.2129    0.0000 H   0  0  0

+   -2.9542    3.6909    0.0000 H   0  0  0

+   -3.4910    4.8621    0.0000 H   0  0  0

+   -4.6622    4.3253    0.0000 H   0  0  0

+   11.3888    0.8036    0.0000 H   0  0  0

+  1  2  1  0

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+  1  4  1  0

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+ 12 24  1  0

+ 12 25  1  0

+ 12 26  1  0

+ 13 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+61-82-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10 10                          1 V2000

+   -2.0436   -0.0255   -0.0004 N   0  0  0

+   -0.7362   -0.0069   -0.0012 C   0  0  0

+    0.0505    1.0991    0.0012 N   0  0  0

+    0.0970   -1.1107    0.0014 N   0  0  0

+    1.3068    0.7532   -0.0005 C   0  0  0

+    1.4070   -0.6027   -0.0008 N   0  0  0

+   -3.0623   -0.0400    0.0000 H   0  0  0

+   -0.1817   -2.0906    0.0000 H   0  0  0

+    2.0939    1.4001    0.0000 H   0  0  0

+    2.2683   -1.1469    0.0000 H   0  0  0

+  2  1  2  0

+  3  2  1  0

+  4  2  1  0

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+  5  6  1  0

+  1  7  1  0

+  4  8  1  0

+  5  9  1  0

+  6 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6109-97-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 33                          1 V2000

+   -1.8855   -1.3376   -0.0767 C   0  0  0

+   -2.8780   -0.2586   -0.2356 C   0  0  0

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+   -2.7148   -3.1331    0.0000 H   0  0  0

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+  1  2  1  0

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+ 16 31  1  0

+ 17 32  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+611-53-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 30                          1 V2000

+    1.4074    3.4526    0.4951 O   0  0  0

+    0.5787    2.5726    0.3637 C   0  0  0

+    0.9778    1.2906    0.3703 N   0  0  0

+   -0.7172    2.9069    0.2208 N   0  0  0

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+   -2.9367    2.2125   -0.0703 N   0  0  0

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+    4.1184   -0.0255   -0.8197 C   0  0  0

+   -2.6028   -1.0507   -0.1487 I   0  0  0

+    4.2297   -2.1003    0.5961 C   0  0  0

+    4.3482   -0.4476   -2.1655 O   0  0  0

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+ 13 25  1  0

+ 15 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+62-33-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 39 35                          1 V2000

+   -5.1162   -1.8897    0.1856 N   0  0  0

+   -5.7432   -0.5633    0.2601 C   0  0  0

+   -4.2290   -2.0033    1.3509 C   0  0  0

+   -6.1892   -2.8750    0.3743 C   0  0  0

+   -4.6761    0.5166    0.0705 C   0  0  0

+   -3.1183   -2.9744    1.0438 C   0  0  0

+   -6.8041   -3.2100   -0.9602 C   0  0  0

+   -5.3030    1.8430    0.1450 N   0  0  0

+   -2.2655   -3.2150    1.8873 O   0  0  0

+   -3.0695   -3.5223   -0.0490 O   0  0  0

+   -7.7978   -3.9215   -1.0145 O   0  0  0

+   -6.3094   -2.7704   -1.9892 O   0  0  0

+   -5.7869    2.0044    1.5226 C   0  0  0

+   -4.2300    2.8283   -0.0437 C   0  0  0

+   -6.9212    2.9964    1.5436 C   0  0  0

+   -4.0602    3.1106   -1.5143 C   0  0  0

+   -7.3728    3.4315    0.4932 O   0  0  0

+   -7.3904    3.3666    2.6112 O   0  0  0

+   -3.1362    3.8138   -1.8995 O   0  0  0

+   -4.8465    2.6365   -2.3230 O   0  0  0

+    9.8371    0.0136   -0.5902 Ca  0  2  0

+   18.4788    0.0776   -0.0264 Na  0  3  0

+   27.1204    0.1417    0.5375 Na  0  3  0

+   -6.1734   -0.0256    0.0000 H   0  0  0

+   -6.3273   -0.9280    0.0000 H   0  0  0

+   -3.6334   -1.6577    0.0000 H   0  0  0

+   -4.3653   -1.3283    0.0000 H   0  0  0

+   -6.1503   -3.5625    0.0000 H   0  0  0

+   -5.5512   -3.1341    0.0000 H   0  0  0

+   -4.2459   -0.0211    0.0000 H   0  0  0

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+   -3.0084   -4.2082    0.0000 H   0  0  0

+   -5.7946   -2.3130    0.0000 H   0  0  0

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+   -5.4362    2.2809    0.0000 H   0  0  0

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+ 14 35  1  0

+ 10 36  1  0

+ 12 37  1  0

+ 18 38  1  0

+ 20 39  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+621-44-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 26                          1 V2000

+   -1.7380    0.0211   -0.8533 C   0  0  0

+   -2.5654   -0.0673    0.4306 C   0  0  0

+   -0.3341    0.4541   -0.5174 C   0  0  0

+   -4.0290   -0.1465    0.0805 C   0  0  0

+   -2.1761   -1.2679    1.1823 N   0  0  0

+    0.6782   -0.4843   -0.4426 C   0  0  0

+   -0.0597    1.7903   -0.2902 C   0  0  0

+   -4.5519   -1.2222   -0.0906 O   0  0  0

+   -4.7517    0.9781   -0.0412 O   0  0  0

+    1.9662   -0.0898   -0.1352 C   0  0  0

+    1.2262    2.1898    0.0174 C   0  0  0

+    3.0496   -1.0950   -0.0557 N   0  3  0

+    2.2430    1.2492    0.0983 C   0  0  0

+    3.1592   -1.9422   -0.9238 O   0  0  0

+    3.8316   -1.0749    0.8779 O   0  5  0

+    3.5090    1.6397    0.4012 O   0  0  0

+   -2.0871   -0.9267    0.0000 H   0  0  0

+   -1.0432   -0.7121    0.0000 H   0  0  0

+   -2.6464    0.9395    0.0000 H   0  0  0

+   -2.8524   -2.0181    0.0000 H   0  0  0

+   -1.1882   -1.4785    0.0000 H   0  0  0

+    0.4527   -1.4689    0.0000 H   0  0  0

+   -0.8083    2.4684    0.0000 H   0  0  0

+   -5.2978    1.8279    0.0000 H   0  0  0

+    1.4492    3.1750    0.0000 H   0  0  0

+    4.4742    1.9374    0.0000 H   0  0  0

+  2  1  1  0

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+  5 21  1  0

+  6 22  1  0

+  7 23  1  0

+  9 24  1  0

+ 11 25  1  0

+ 16 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+624-18-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 18                          1 V2000

+   -6.7272    1.3425    0.0636 C   0  0  0

+   -7.5214    0.3880    0.6848 C   0  0  0

+   -5.5500    0.9623   -0.5675 C   0  0  0

+   -7.1161    2.6874    0.0685 N   0  0  0

+   -7.1407   -0.9396    0.6750 C   0  0  0

+   -5.1694   -0.3649   -0.5773 C   0  0  0

+   -5.9639   -1.3197    0.0440 C   0  0  0

+   -5.5780   -2.6654    0.0341 N   0  0  0

+    4.6508   -0.2767   -0.4398 Cl  0  0  0

+   13.2645    0.2448    0.2900 Cl  0  0  0

+   -8.4839    0.5905    0.0000 H   0  0  0

+   -4.8431    1.6462    0.0000 H   0  0  0

+   -6.4344    3.3964    0.0000 H   0  0  0

+   -8.0710    2.9232    0.0000 H   0  0  0

+   -7.8476   -1.6235    0.0000 H   0  0  0

+   -4.2069   -0.5674    0.0000 H   0  0  0

+   -6.2612   -3.3729    0.0000 H   0  0  0

+   -4.6237   -2.9033    0.0000 H   0  0  0

+    5.6344   -0.2767    0.0000 H   0  0  0

+   14.2481    0.2448    0.0000 H   0  0  0

+  1  2  2  0

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+  6 16  1  0

+  8 17  1  0

+  8 18  1  0

+  9 19  1  0

+ 10 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+6285-68-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+    0.2448    0.8179   -0.0028 C   0  0  0

+    0.0862   -0.5776   -0.0007 C   0  0  0

+    1.6105    1.0504   -0.0022 N   0  0  0

+   -0.8707    1.6414    0.0001 C   0  0  0

+    1.3317   -1.1216    0.0010 N   0  0  0

+   -1.1997   -1.1237   -0.0001 C   0  0  0

+    2.2285   -0.1671    0.0002 C   0  0  0

+   -2.1339    1.0866    0.0050 C   0  0  0

+   -2.2962   -0.2909   -0.0015 C   0  0  0

+    3.5935   -0.3626    0.0019 N   0  0  0

+   -3.6831   -0.8805   -0.0008 C   0  0  0

+    2.0766    1.9766    0.0000 H   0  0  0

+   -0.7558    2.6719    0.0000 H   0  0  0

+   -1.3279   -2.1526    0.0000 H   0  0  0

+   -2.9674    1.7034    0.0000 H   0  0  0

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+   -4.0888    0.0737    0.0000 H   0  0  0

+   -4.6373   -1.2862    0.0000 H   0  0  0

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+  1  2  2  0

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+ 11 18  1  0

+ 11 19  1  0

+ 11 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63-45-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 56 55                          1 V2000

+  -10.4417    0.1727   -0.1776 C   0  0  0

+  -10.7444    1.4433   -0.7170 C   0  0  0

+   -9.8567    0.0810    1.0646 C   0  0  0

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+  -11.5975    2.7346   -2.4287 C   0  0  0

+   -8.9799    1.1123    3.0250 O   0  0  0

+  -10.1534   -3.3104   -1.3671 C   0  0  0

+   -9.2285   -1.4554   -2.7620 C   0  0  0

+  -11.3226    3.9159   -1.7437 C   0  0  0

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+ 26 54  1  0

+ 27 55  1  0

+ 28 56  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+63-56-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 45                          1 V2000

+   -1.3709    1.0593    0.0698 N   0  0  0

+   -2.1809    1.1797    1.1857 C   0  0  0

+   -0.2552    0.1098    0.0736 C   0  0  0

+   -1.6329    1.8770   -1.1171 C   0  0  0

+   -3.1854    2.0432    1.1654 N   0  0  0

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+   -0.7566   -1.2559   -0.3196 C   0  0  0

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+ 21 42  1  0

+ 21 43  1  0

+ 21 44  1  0

+ 22 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+63166-73-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+109115                          1 V2000

+   -4.4718    3.5772   -0.1053 C   0  0  2

+   -4.3292    2.1714   -0.6926 C   0  0  1

+   -3.2529    3.7446    0.8342 C   0  0  1

+   -5.8200    4.1894    0.2332 C   0  0  0

+   -4.9997    4.6678   -0.8381 O   0  0  0

+   -3.1259    1.6008   -0.1370 O   0  0  0

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+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+633-03-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 69 70                          1 V2000

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+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+64-75-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 58 60                          1 V2000

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+ 33 58  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+64-86-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 56                          1 V2000

+    0.5809   -0.4091   -0.5079 C   0  0  0

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+ 29 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6428-31-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 87 90                          1 V2000

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+ 24 87  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+650-51-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+  9  7                          1 V2000

+   -1.2868   -0.1075   -0.0689 C   0  0  0

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+  2  6  2  0

+  2  7  1  0

+  7  9  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6533-68-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 54 53                          1 V2000

+  -10.9151   -2.6322   -1.1445 C   0  0  1

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+ 26 54  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+66357-59-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 45 44                          1 V2000

+   -5.8095    2.2535   -0.6929 C   0  0  0

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+ 22 45  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+6637-88-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 69 70                          1 V2000

+   -1.5461   -0.6947   -0.6987 C   0  0  0

+   -2.9218   -0.1527   -0.7834 C   0  0  0

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+    2.2911   -2.2165   -0.4701 N   0  0  0

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+ 38 68  1  0

+ 41 69  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+668-17-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 77 81                          1 V2000

+    0.1123   -0.5190   -0.4049 C   0  0  0

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+ 42 77  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+67199-66-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 33                          1 V2000

+    0.1268    0.3306    0.0035 C   0  0  0

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+ 19 29  1  0

+ 19 30  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+68884-32-2

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 28                          1 V2000

+    0.4661   -0.5590    0.4309 C   0  0  0

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+   -3.0827    0.2083   -0.3637 C   0  0  0

+   -1.9034    2.2424    0.1055 C   0  0  0

+    3.8016    1.2494   -0.0847 C   0  0  0

+    3.7802   -0.1303   -0.4562 O   0  0  0

+   -3.0709    1.5635   -0.2393 C   0  0  0

+    1.7971    1.1869    0.0000 H   0  0  0

+    0.8627    0.7025    0.0000 H   0  0  0

+    1.3453   -2.4343    0.0000 H   0  0  0

+    0.1481    2.0944    0.0000 H   0  0  0

+    2.0343    1.4399    0.0000 H   0  0  0

+   -0.7154   -3.6266    0.0000 H   0  0  0

+   -2.7650   -2.4437    0.0000 H   0  0  0

+   -3.9865   -0.2908    0.0000 H   0  0  0

+   -1.9045    3.2749    0.0000 H   0  0  0

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+    3.4610    2.2241    0.0000 H   0  0  0

+   -3.9636    2.0822    0.0000 H   0  0  0

+  1  2  2  0

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+ 12 24  1  0

+ 12 25  1  0

+ 14 26  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+69-74-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 32 32                          1 V2000

+   -1.7627   -0.9742    0.4785 C   0  0  2

+   -2.7781    0.0486    0.2157 N   0  0  0

+   -0.7285   -0.4205    1.3210 O   0  0  0

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+   -1.1478   -0.2456   -1.7555 O   0  0  0

+   -4.7975    0.6539   -0.7797 N   0  0  0

+   -3.9822   -1.3854   -0.9706 O   0  0  0

+   -3.5707    2.2391    0.4771 C   0  0  0

+    1.6949   -0.4766    1.4750 C   0  0  0

+    0.8271   -2.8763   -0.6656 O   0  0  0

+   -4.6888    1.8888   -0.3074 C   0  0  0

+    1.6518   -0.1459    2.8645 O   0  0  0

+   -5.6638    2.8210   -0.5774 N   0  0  0

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+   -2.3149   -1.7331    0.0000 H   0  0  0

+   -1.3198   -2.2353    0.0000 H   0  0  0

+   -1.7389    1.6104    0.0000 H   0  0  0

+   -0.4033   -1.6807    0.0000 H   0  0  0

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+  1  2  1  0

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+ 14 28  1  0

+ 16 29  1  0

+ 17 30  1  0

+ 17 31  1  0

+ 18 32  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+69245-38-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+112118                          1 V2000

+   -4.4116    1.6153   -0.1786 C   0  0  0

+   -3.4430    0.8289    0.4005 C   0  0  0

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+ 59112  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+70-18-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 37 36                          1 V2000

+   -1.3560   -1.0901    0.0003 C   0  0  1

+   -2.0281    0.1996    0.3951 C   0  0  0

+   -0.0250   -1.1535    0.6093 N   0  0  0

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+   -1.4521    0.9882    1.1142 O   0  0  0

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+  1  2  1  0

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+ 16 34  1  0

+ 18 35  1  0

+ 18 36  1  0

+ 19 37  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+71-33-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 11 11                          1 V2000

+   -2.3214    0.9491   -0.0005 O   0  0  0

+   -1.1485    0.2746   -0.0012 C   0  0  0

+   -0.0001    0.9394    0.0005 N   0  0  0

+   -1.1453   -1.0545    0.0019 N   0  0  0

+    1.1485    0.2745   -0.0002 C   0  0  0

+    0.0000   -1.7139    0.0011 C   0  0  0

+    2.3214    0.9491    0.0011 O   0  0  0

+    1.1455   -1.0543   -0.0027 N   0  0  0

+   -3.1848    1.4456    0.0000 H   0  0  0

+    0.0000   -2.7099    0.0000 H   0  0  0

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+  6  8  1  0

+  1  9  1  0

+  6 10  1  0

+  7 11  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+71376-34-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 10  9                          1 V2000

+   -2.0887    0.6897   -0.0395 C   0  0  0

+   -2.9850   -0.4305    0.3514 C   0  0  0

+   -1.1221   -0.3177   -0.5510 C   0  0  0

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+    8.6323   -0.0278    0.3297 Na  0  3  0

+   -1.9761   -2.3041    0.0000 H   0  0  0

+    1.0680   -0.2556    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  2  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  5  2  0

+  5  9  1  0

+  7 10  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+72-17-3

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 13 11                          1 V2000

+   -1.7564   -0.6003   -0.3342 C   0  0  0

+   -2.6427    0.5919   -0.0804 C   0  0  0

+   -0.6117   -0.6101    0.6809 C   0  0  0

+   -2.5217   -1.7997   -0.2007 O   0  0  0

+   -2.1803    1.7227   -0.1454 O   0  0  0

+   -3.8245    0.4289    0.1907 O   0  0  0

+    8.5517    0.0782   -0.0310 Na  0  3  0

+   -1.3414    0.2166    0.0000 H   0  0  0

+   -0.6195   -1.5263    0.0000 H   0  0  0

+    0.3045   -0.6179    0.0000 H   0  0  0

+   -0.6039    0.3061    0.0000 H   0  0  0

+   -3.0146   -2.5721    0.0000 H   0  0  0

+   -4.7322    0.3037    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  2  0

+  2  6  1  0

+  1  8  1  0

+  3  9  1  0

+  3 10  1  0

+  3 11  1  0

+  4 12  1  0

+  6 13  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7336-20-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 40 39                          1 V2000

+   -1.4448   -3.0718    0.1219 C   0  0  0

+   -2.2692   -1.9871   -0.1911 C   0  0  0

+    0.0697   -2.8090    0.9832 S   0  0  0

+   -1.8209   -4.3471   -0.2389 C   0  0  0

+   -1.8736   -0.6224    0.1978 C   0  0  0

+   -3.4701   -2.2008   -0.8748 C   0  0  0

+    1.0175   -2.4359   -0.0075 O   0  0  0

+   -0.2668   -2.0407    2.1303 O   0  0  0

+    0.5330   -4.1592    1.5112 O   0  0  0

+   -3.0187   -4.5561   -0.9136 C   0  0  0

+   -2.6672    0.4187   -0.1039 C   0  0  0

+   -3.8363   -3.4781   -1.2371 C   0  0  0

+   -3.3958   -5.8493   -1.2777 N   0  0  0

+   -2.2715    1.7834    0.2850 C   0  0  0

+   -3.0962    2.8684   -0.0281 C   0  0  0

+   -1.0735    1.9965    0.9732 C   0  0  0

+   -4.6112    2.6055   -0.8884 S   0  0  0

+   -2.7228    4.1427    0.3372 C   0  0  0

+   -0.7070    3.2742    1.3351 C   0  0  0

+   -4.2659    2.5320   -2.2648 O   0  0  0

+   -5.3002    1.5996   -0.1584 O   0  0  0

+   -5.4451    3.8698   -0.7381 O   0  0  0

+   -1.5271    4.3513    1.0168 C   0  0  0

+   -1.1521    5.6440    1.3847 N   0  0  0

+   13.3671    0.4312    0.1914 Na  0  3  0

+   21.9031    1.1654   -1.0729 Na  0  3  0

+   -1.1571   -5.0913    0.0000 H   0  0  0

+   -0.8933   -0.4394    0.0000 H   0  0  0

+   -4.1380   -1.4603    0.0000 H   0  0  0

+   -3.6475    0.2357    0.0000 H   0  0  0

+   -4.8165   -3.6614    0.0000 H   0  0  0

+   -4.3645   -6.0862    0.0000 H   0  0  0

+   -2.7063   -6.5697    0.0000 H   0  0  0

+   -0.4057    1.2559    0.0000 H   0  0  0

+   -3.3872    4.8863    0.0000 H   0  0  0

+    0.2731    3.4583    0.0000 H   0  0  0

+   -0.1838    5.8823    0.0000 H   0  0  0

+   -1.8426    6.3635    0.0000 H   0  0  0

+    0.8567   -5.1024    0.0000 H   0  0  0

+   -5.9942    4.7022    0.0000 H   0  0  0

+  1  2  2  0

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+ 10 12  1  0

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+ 18 35  1  0

+ 19 36  1  0

+ 24 37  1  0

+ 24 38  1  0

+  9 39  1  0

+ 22 40  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+7570-86-7

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 29 31                          1 V2000

+    0.9423    0.8257    0.6935 C   0  0  2

+    0.1322    1.0569   -0.5836 C   0  0  2

+    0.9514    2.0736   -0.0028 O   0  0  0

+    2.1947    0.0561    0.3615 C   0  0  0

+   -1.3099    1.3081   -0.2252 C   0  0  0

+    3.3525    0.7320    0.0255 C   0  0  0

+    2.1870   -1.3260    0.3986 C   0  0  0

+   -2.2507    0.1808   -0.1264 C   0  0  0

+   -1.6950    2.4391   -0.0182 O   0  0  0

+    4.5014    0.0259   -0.2792 C   0  0  0

+    3.3356   -2.0318    0.0942 C   0  0  0

+   -3.5895    0.4097    0.2059 C   0  0  0

+   -1.8116   -1.1247   -0.3700 C   0  0  0

+    4.4922   -1.3558   -0.2476 C   0  0  0

+   -4.4649   -0.6520    0.2966 C   0  0  0

+   -2.6990   -2.1755   -0.2754 C   0  0  0

+   -4.0215   -1.9413    0.0597 C   0  0  0

+    0.5320   -0.1067    0.0000 H   0  0  0

+   -0.0953    0.0640    0.0000 H   0  0  0

+    3.3640    1.7506    0.0000 H   0  0  0

+    1.2965   -1.8207    0.0000 H   0  0  0

+    5.3922    0.5201    0.0000 H   0  0  0

+    3.3244   -3.0504    0.0000 H   0  0  0

+   -3.9445    1.3645    0.0000 H   0  0  0

+   -0.8110   -1.3155    0.0000 H   0  0  0

+    5.3741   -1.8657    0.0000 H   0  0  0

+   -5.4673   -0.4705    0.0000 H   0  0  0

+   -2.3525   -3.1334    0.0000 H   0  0  0

+   -4.6835   -2.7155    0.0000 H   0  0  0

+  1  2  1  0

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+  2  3  1  0

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+ 12 24  1  0

+ 13 25  1  0

+ 14 26  1  0

+ 15 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+79-92-5

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 26 27                          1 V2000

+    0.4900   -1.1854   -0.4501 C   0  0  1

+   -0.8309   -0.4995    0.0143 C   0  0  0

+    1.0481   -0.0883   -1.4246 C   0  0  0

+    1.4510   -1.0082    0.7651 C   0  0  0

+   -0.5124    0.9883    0.0365 C   0  0  0

+   -1.9581   -0.7876   -0.9793 C   0  0  0

+   -1.2175   -0.9819    1.4139 C   0  0  0

+    0.9548    1.0968   -0.4005 C   0  0  1

+    1.7544    0.5073    0.8008 C   0  0  0

+   -1.3192    1.9683    0.3600 C   0  0  0

+    0.3536   -2.0984    0.0000 H   0  0  0

+    1.6839   -0.7577    0.0000 H   0  0  0

+    1.8914    0.2874    0.0000 H   0  0  0

+    1.5024   -1.9299    0.0000 H   0  0  0

+    2.3718   -1.0736    0.0000 H   0  0  0

+   -2.1867    0.1068    0.0000 H   0  0  0

+   -2.8525   -1.0162    0.0000 H   0  0  0

+   -1.7295   -1.6820    0.0000 H   0  0  0

+   -1.9379   -0.4046    0.0000 H   0  0  0

+   -1.7948   -1.7023    0.0000 H   0  0  0

+   -0.4971   -1.5592    0.0000 H   0  0  0

+    1.2106    1.9838    0.0000 H   0  0  0

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+    2.1884    1.3221    0.0000 H   0  0  0

+   -0.9953    2.8328    0.0000 H   0  0  0

+   -2.2298    1.8165    0.0000 H   0  0  0

+  1  2  1  0

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+  4  9  1  0

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+  5  8  1  0

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+  7 21  1  0

+  8 22  1  0

+  9 23  1  0

+  9 24  1  0

+ 10 25  1  0

+ 10 26  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+8048-52-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 60 63                          1 V2000

+  -11.2930    0.7080   -0.0186 C   0  0  0

+  -11.9799   -0.3780    0.5781 C   0  0  0

+   -9.9818    0.5721   -0.4023 N   0  3  0

+  -11.9572    1.9135   -0.2064 C   0  0  0

+  -11.3179   -1.5970    0.7767 C   0  0  0

+  -13.3265   -0.2245    0.9680 C   0  0  0

+   -9.3178   -0.6152   -0.2147 C   0  0  0

+   -9.2848    1.7040   -1.0180 C   0  0  0

+  -13.2789    2.0417    0.1897 C   0  0  0

+   -9.9796   -1.7188    0.3782 C   0  0  0

+  -13.9575    0.9618    0.7699 C   0  0  0

+   -7.9916   -0.7461   -0.6056 C   0  0  0

+  -13.9393    3.2469    0.0007 N   0  0  0

+   -9.2866   -2.9324    0.5638 C   0  0  0

+   -7.3310   -1.9492   -0.4120 C   0  0  0

+   -7.9898   -3.0383    0.1725 C   0  0  0

+   -6.0062   -2.0767   -0.8035 N   0  0  0

+    6.7727    1.0836   -0.3249 C   0  0  0

+    6.0617   -0.0406    0.2928 C   0  0  0

+    8.0430    0.9607   -0.6996 N   0  0  0

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+  1  2  1  0

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+ 31 32  2  0

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+ 32 57  1  0

+ 33 58  1  0

+ 33 59  1  0

+ 34 60  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+83-95-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 34 36                          1 V2000

+    0.3310    0.4700   -0.1491 C   0  0  0

+   -0.0572   -0.8907   -0.1575 C   0  0  0

+    1.7024    0.7882   -0.1317 C   0  0  0

+   -0.5967    1.4330   -0.1631 N   0  0  0

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+    2.6373   -0.2272   -0.1271 C   0  0  0

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+   -1.8925    1.1587   -0.1812 C   0  0  0

+   -2.3302   -0.1700   -0.1701 C   0  0  0

+   -1.8613   -2.4909   -0.1730 O   0  0  0

+    2.2384   -1.5650   -0.1395 C   0  0  0

+    3.9621    0.0790   -0.1102 O   0  0  0

+    2.2097    2.4752    1.2514 C   0  0  0

+   -2.9491    2.0161   -0.2109 O   0  0  0

+   -3.8460   -0.1394   -0.1664 C   0  0  0

+   -1.9869   -2.8909    1.1931 C   0  0  0

+    4.6726   -1.1609   -0.1095 C   0  0  0

+   -4.1349    1.3271    0.2179 C   0  0  0

+    0.6362   -2.8874    0.0000 H   0  0  0

+    2.9500   -2.3077    0.0000 H   0  0  0

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+    1.2178    2.7473    0.0000 H   0  0  0

+   -4.8668   -0.2655    0.0000 H   0  0  0

+   -3.7932   -1.1666    0.0000 H   0  0  0

+   -2.9682   -2.5828    0.0000 H   0  0  0

+   -2.2950   -3.8722    0.0000 H   0  0  0

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+  1  2  2  0

+  1  3  1  0

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+ 18 32  1  0

+ 19 33  1  0

+ 19 34  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+86-54-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 20 21                          1 V2000

+   -0.2740    0.3514    0.4165 C   0  0  0

+   -1.1255   -0.8769    0.1458 C   0  0  0

+    1.1993    0.2134    0.1329 C   0  0  0

+   -0.8396    1.6884    0.0322 C   0  0  0

+   -0.4691   -2.0451   -0.0538 C   0  0  0

+   -2.5095   -0.6968    0.0266 C   0  0  0

+    1.6413   -1.0475   -0.0748 N   0  0  0

+    1.9981    1.2451    0.0908 N   0  0  0

+   -2.1567    1.7402   -0.2286 C   0  0  0

+    0.8654   -2.0615   -0.1178 N   0  0  0

+   -3.0012    0.5574   -0.1462 C   0  0  0

+    3.3614    1.0650   -0.1770 N   0  0  0

+   -1.2790    0.4553    0.0000 H   0  0  0

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+   -3.1316   -1.4929    0.0000 H   0  0  0

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+   -4.0039    0.6816    0.0000 H   0  0  0

+    3.7476    0.1314    0.0000 H   0  0  0

+    3.9768    1.8663    0.0000 H   0  0  0

+  1  2  1  0

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+  9 17  1  0

+ 11 18  1  0

+ 12 19  1  0

+ 12 20  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+868-14-4

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 17 15                          1 V2000

+   -2.1468   -0.4878   -0.6246 C   0  0  2

+   -3.0704   -0.1432    0.5455 C   0  0  2

+   -0.9348   -1.2202   -0.1089 C   0  0  0

+   -1.7348    0.7151   -1.2765 O   0  0  0

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+   -2.3719    0.6874    1.4751 O   0  0  0

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+   -5.0225    0.0513   -0.7824 O   0  0  0

+   -4.5263    1.7216    0.4235 O   0  0  0

+    9.1664    0.3747    0.0076 K   0  3  0

+   -2.5299   -1.2802    0.0000 H   0  0  0

+   -3.4535   -0.9356    0.0000 H   0  0  0

+   -1.4496    1.5478    0.0000 H   0  0  0

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+   -1.1908   -3.2579    0.0000 H   0  0  0

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+  6 15  1  0

+  7 16  1  0

+ 10 17  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+89925-00-8

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 14 14                          1 V2000

+   -1.0732    0.2670   -0.3806 C   0  0  0

+   -2.4221   -0.4492   -0.4736 C   0  0  0

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+   -0.7148    1.1955    0.0000 H   0  0  0

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+   -0.7237   -1.4068    0.0000 H   0  0  0

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+  6 13  1  0

+  6 14  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+89930-60-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 61 63                          1 V2000

+   -6.5055   -0.7718   -0.4382 C   0  0  0

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+ 30 61  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+9002-92-0

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 88 87                          1 V2000

+   -0.4000    3.5300   -1.1259 C   0  0  0

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+ 34 88  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+90597-22-1

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 30 31                          1 V2000

+    0.4795   -0.4867    0.3916 C   0  0  2

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+ 10 15  2  0

+ 13 16  1  0

+ 15 17  1  0

+  7  8  1  0

+ 12 15  1  0

+  1 18  1  0

+  3 19  1  0

+  4 20  1  0

+  6 21  1  0

+  8 22  1  0

+  9 23  1  0

+ 12 24  1  0

+ 13 25  1  0

+ 13 26  1  0

+ 14 27  1  0

+ 16 28  1  0

+ 17 29  1  0

+ 17 30  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+924-43-6

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 16 15                          1 V2000

+    0.8588   -0.5040   -0.3115 C   0  0  0

+   -0.4295   -0.2556    0.3106 O   0  0  0

+    1.8864    0.4929    0.2281 C   0  0  0

+    1.3137   -1.9292    0.0092 C   0  0  0

+   -1.3921    0.0341   -0.3771 N   0  0  0

+    1.4315    1.9180   -0.0926 C   0  0  0

+   -2.4727    0.2425    0.1448 O   0  0  0

+    0.5647    0.4820    0.0000 H   0  0  0

+    2.4813   -0.3466    0.0000 H   0  0  0

+    2.8071    0.9522    0.0000 H   0  0  0

+    0.3335   -2.2421    0.0000 H   0  0  0

+    1.6266   -2.9094    0.0000 H   0  0  0

+    2.2939   -1.6163    0.0000 H   0  0  0

+    2.4117    2.2309    0.0000 H   0  0  0

+    1.1186    2.8982    0.0000 H   0  0  0

+    0.4513    1.6051    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  3  6  1  0

+  5  7  2  0

+  1  8  1  0

+  3  9  1  0

+  3 10  1  0

+  4 11  1  0

+  4 12  1  0

+  4 13  1  0

+  6 14  1  0

+  6 15  1  0

+  6 16  1  0

+M  END

+>  <Ames test categorisation>

+mutagen

+

+$$$$

+97534-21-9

+Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.

+

+ 27 28                          1 V2000

+    0.7923    0.2032   -1.0604 C   0  0  0

+   -0.5959    0.4471   -0.5271 C   0  0  0

+    1.7005    1.3460   -0.6478 C   0  0  0

+    1.2471   -1.1899   -0.6681 C   0  0  0

+   -1.5778   -0.4432   -0.7714 N   0  0  0

+   -0.8296    1.4447    0.1220 O   0  0  0

+    2.8273    1.0349    0.0275 N   0  0  0

+    1.4249    2.4961   -0.9148 O   0  0  0

+    2.4099   -1.2991    0.0087 N   0  0  0

+    0.5903   -2.1688   -0.9516 O   0  0  0

+   -2.8307   -0.2861   -0.1684 C   0  0  0

+    3.1460   -0.2289    0.3295 C   0  0  0

+   -3.7996   -1.2710   -0.3101 C   0  0  0

+   -3.1059    0.8522    0.5776 C   0  0  0

+    4.6021   -0.4962    1.1894 S   0  0  0

+   -5.0351   -1.1129    0.2862 C   0  0  0

+   -4.3437    1.0043    1.1715 C   0  0  0

+   -5.3081    0.0247    1.0238 C   0  0  0

+    1.7244    0.0355    0.0000 H   0  0  0

+   -1.2926   -1.3463    0.0000 H   0  0  0

+    3.5044    1.6970    0.0000 H   0  0  0

+    2.8110   -2.1570    0.0000 H   0  0  0

+   -3.4899   -2.1660    0.0000 H   0  0  0

+   -2.4758    1.5592    0.0000 H   0  0  0

+   -5.6675   -1.8178    0.0000 H   0  0  0

+   -4.6555    1.8985    0.0000 H   0  0  0

+   -6.2206    0.2782    0.0000 H   0  0  0

+  1  2  1  0

+  1  3  1  0

+  1  4  1  0

+  2  5  1  0

+  2  6  2  0

+  3  7  1  0

+  3  8  2  0

+  4  9  1  0

+  4 10  2  0

+  5 11  1  0

+  7 12  1  0

+ 11 13  1  0

+ 11 14  2  0

+ 12 15  2  0

+ 13 16  2  0

+ 14 17  1  0

+ 16 18  1  0

+  9 12  1  0

+ 17 18  2  0

+  1 19  1  0

+  5 20  1  0

+  7 21  1  0

+  9 22  1  0

+ 13 23  1  0

+ 14 24  1  0

+ 16 25  1  0

+ 17 26  1  0

+ 18 27  1  0

+M  END

+>  <Ames test categorisation>

+nonmutagen

+

+$$$$

+

diff --git a/data/parts/cas_4337.zip b/data/parts/cas_4337.zip
new file mode 100644
index 0000000..2d36c66
--- /dev/null
+++ b/data/parts/cas_4337.zip
diff --git a/data/parts/efsa.csv b/data/parts/efsa.csv
new file mode 100644
index 0000000..b533b04
--- /dev/null
+++ b/data/parts/efsa.csv
@@ -0,0 +1 @@
+ID,SMILES,Mutagenicity
diff --git a/data/parts/efsa.tsv b/data/parts/efsa.tsv
new file mode 100644
index 0000000..e69de29
--- /dev/null
+++ b/data/parts/efsa.tsv
diff --git a/data/parts/efsa.xls b/data/parts/efsa.xls
new file mode 100644
index 0000000..1372372
--- /dev/null
+++ b/data/parts/efsa.xls
diff --git a/data/parts/hansen-original.csv b/data/parts/hansen-original.csv
new file mode 100644
index 0000000..85f86a5
--- /dev/null
+++ b/data/parts/hansen-original.csv
@@ -0,0 +1,6513 @@
+CAS_NO,Source,Activity,Steroid,WDI,Canonical_Smiles,REFERENCE
+2475-33-4,VITIC,0,-1,,O=C1c2ccccc2C(=O)c3c1ccc4c3[nH]c5c6C(=O)c7ccccc7C(=O)c6c8[nH]c9c%10C(=O)c%11ccccc%11C(=O)c%10ccc9c8c45,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+820-75-7,CCRIS,1,-1,,NNC(=O)CNC(=O)\C=N\#N,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+2435-76-9,CCRIS,1,-1,,O=C1NC(=O)\C(=N/#N)\C=N1,"HIRAMOTO,K, KATO,T AND KIKUGAWA,K, MECHANISMS OF THE DNA BREAKINGACTIVITY OF MUTAGENIC 5-DIAZOURACIL, MUTAT. RES. 306(2):153-163, 1994"
+817-99-2,CCRIS,1,-1,,NC(=O)CNC(=O)\C=N\#N,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+116539-70-9,CCRIS,1,-1,,CCCCN(CC(O)C1=C\C(=N/#N)\C(=O)C=C1)N=O,"KIKUGAWA,K, KATO,T AND TAKEDA,Y, FORMATION OF A HIGHLY MUTAGENIC DIAZOCOMPOUND FROM THE BAMETHAN-NITRITE REACTION, MUTAT. RES. 177(1):35-43,1987"
+115-02-6,CCRIS,1,-1,,NC(COC(=O)\C=N/#N)C(=O)O,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+122341-55-3,CCRIS,1,-1,,CCN(CC(O)C1=CC(=O)\C(=N\#N)\C=C1)N=O,"KIKUGAWA,K, KATO,T AND TAKEDA,Y, FORMATION OF A DIRECT MUTAGEN,DIAZO-N-NITROSOETILEFRIN BY INTERACTION OF ETILEFRIN WITH NITRITE, CHEM. PHARM.BULL. 37(6):1600-1603, 1989"
+105149-00-6,CCRIS,0,-1,,CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)OCC4(C)C3CCC12C)C(=O)C,"TANIFUJI,H, HISADA,S, MORIHIRA,M, EGUCHI,K, KUWAYAMA,N, HORIUCHI,T,SUZUKI,MR, SUZUKI,O, KAMOGAWA,S AND TERASOMA,M, MUTAGENICITY STUDIES OF A POTENTANTIANDROGEN, OSATERONE ACETATE (TZP-4238), ON BACTERIA, CULTURED MAMMALIANCELLS AND MOUSE BONE MARROW, OYO YAKURI 47(3):297-302, 1994"
+108-78-1,VITIC,0,-1,"MELAMINE",Nc1nc(N)nc(N)n1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2425-85-6,EPA2,1,-1,"DR0034231",Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(c1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+67019-24-3,CCRIS,0,-1,,CC(C)CC(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+83-41-0,VITIC,1,-1,,Cc1cccc(c1C)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3836-23-5,CCRIS,0,1,,CCCCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12C)C#C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
+108-03-2,EPA2,0,-1,"NITROPR-1",CCC[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+70585-52-3,CCRIS,1,-1,,OC(=O)c1cc(cc2cccnc12)[N+](=O)[O-],"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+87425-68-1,CCRIS,1,-1,,OC1C=Cc2c(ccc3c(Br)c4ccccc4cc23)C1O,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
+24370-25-0,VITIC,1,-1,"BENZIMUR2",NC(=O)Nc1nc2ccccc2[nH]1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M453,EPA1,0,-1,,C[C@@H](O)CCC(=O)c1cocc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4106-66-5,EPA1,1,-1,,Nc1ccc2c(oc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1576-67-6,EPA1,1,-1,,Cc1ccc2ccc3ccc(C)cc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+146177-65-3,EPA1,1,-1,,Cc1cc2c(nc(N)n2C)c3ncc(nc13)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112380-29-7,CCRIS,1,-1,,CCN(N=O)\C(=N\O)\C=O,"SUZUKI,E, OSABE,M, MOCHIZUKI,M, WAKABAYASHI,Y AND OKADA,M,CHARACTERIZATION OF DIRECTLY ACTING MUTAGENS PRODUCED FROMN-NITROSO-N-(FORMYLMETHYL)ALKYLAMINES. THEIR POSSIBLE INVOLVEMENT IN THECARCINOGENESIS OF N-NITROSAMINES HAVING A 2-HYDROXYETHYL GROUP,CHEM. PHARM.BULL. 35(10):4022-4030, 1987"
+484-23-1,EPA1,1,-1,"DIHYDRALA,DIHYDRMES,DIHYDRALS",NNc1nnc(NN)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-26-9,VITIC,1,-1,,C=CC(=O)NCNC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+88020-91-1,EPA1,0,-1,,OCc1cc2c3ccccc3c4cccc(c1)c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+28652-72-4,VITIC,0,-1,,Cc1ccccc1c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+67278-88-0,CCRIS,0,-1,,CC1C2C3C(C)C4C(=O)C56C(=O)c7c(O)cc(C)cc7C(=O)C35C1C(=O)C68C(=O)c9c(O)cc(C)cc9C(=O)C248,"KRIVOBOK,S, SEIGLE-MURANDI,F, STEIMAN,R, MARZIN,DR AND BETINA,V,MUTAGENICITY OF SUBSTITUTED ANTHRAQUINONES IN THE AMES/SALMONELLA MICROSOMESYSTEM, MUTAT. RES. 279(1):1-8, 1992"
+542-02-9,CCRIS,0,-1,,Cc1nc(N)nc(N)n1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+1007-28-9,EPA1,0,-1,,CCNc1nc(N)nc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64188-65-4,CCRIS,1,-1,,C1CCC(CC1)N2C3C2c4ccccc4c5ccccc35,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
+122-56-5,CCRIS,1,-1,,CCCCB(CCCC)CCCC,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y92"
+111348-61-9,CCRIS,1,-1,,CC(=O)NC(CSC(=C(Cl)Cl)Cl)C(=O)O,"VAMVAKAS,S, DEKANT,W, BERTHOLD,K, SCHMIDT,S, WILD,D AND HENSCHLER,D,ENZYMATIC TRANSFORMATION OF MERCAPTURIC ACIDS DERIVED FROM HALOGENATED ALKENESTO REACTIVE AND MUTAGENIC INTERMEDIATES, BIOCHEM. PHARMACOL. 36(17):2741-2748,1987"
+29350-73-0,VITIC,1,-1,,CC(C)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](C)C[C@@H]12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+63980-20-1,EPA1,1,-1,,CCNN=NCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+554-84-7,CCRIS,1,-1,"NITROPHOM",Oc1cccc(c1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+13177-32-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)c3cccc4cccc2c34,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
+98-00-0,VITIC,0,-1,,OCc1occc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M204,EPA1,1,-1,,C(Cc1ccc(cc1)c2ccccc2)[C@H]3CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+37515-51-8,EPA1,1,-1,,Oc1cc2c3ccccc3ccc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+842-07-9,VITIC,1,-1,"SUDAN-1",Oc1ccc2ccccc2c1N=Nc3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M566,EPA1,0,-1,,N[C@@H]1CC[C@@H](C[C@@H]2CC[C@@H](N)CC2)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2213-00-5,CCRIS,1,-1,,COC(=O)C12CC1(C=O)C(=CC3CC(C)(C)CC23)C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
+535-11-5,CCRIS,1,-1,,CCOC(=O)C(C)Br,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992"
+21362-69-6,CCRIS,0,1,,COC1(CCCC1)OC2CCC3C4CCC5CC6SC6CC5(C)C4CCC23C,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+92280-01-8,CCRIS,1,-1,,CCN(CCCl)CCCNc1c2CCCCc2nc3ccccc13,"DEMARINI,DM, PHAM,HN, KATZ,AJ AND BROCKMAN,HE, RELATIONSHIPS BETWEENSTRUCTURES AND MUTAGENIC POTENCIES OF 16 HETEROCYCLIC NITROGEN MUSTARDS (ICRCOMPOUNDS) IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 136(3):185-199,1984"
+145763-35-5,CCRIS,1,-1,,C\C(=C/C(=C/C1=CCOC1=O)/C)\C=C\C=C(/C)\C(=O)C23OC2C(O)(CCO)NC3=O,"ZHU,B AND JEFFREY,AM, FUSARIN C: ISOLATION AND IDENTIFICATION OF TWOMICROSOMAL METABOLITES, CHEM. RES. TOXICOL. 6(1):97-101, 1993"
+944-22-9,EPA3,0,-1,,CCO[P@](=S)(CC)Sc1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+5131-58-8,VITIC,1,-1,,Nc1ccc(c(N)c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+919-86-8,CCRIS,0,-1,,CCSCCSP(=O)(OC)OC,"GROVER,IS, DHINGRA,AK, ADHIKARI,N AND LADHAR,SS, GENOTOXICITY OFPESTICIDES AND PLANT SYSTEMS, PROG. CLIN. BIOL. RES. 340E(MUTAT. ENVIRON.,PT.E):91-106, 1990"
+118-90-1,VITIC,0,-1,"TOLUATEOR",Cc1ccccc1C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+26002-80-2,CCRIS,1,-1,"PHENOTHRI",CC(=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C)C,"NISHI,K, TATSUO,N AND NISHIOKA,H, DNA DAMAGING CAPACITY ANDMUTAGENICITY OF PYRETHROID COMPOUNDS IN E. COLI DNA REPAIR ANDSALMONELLA/MICROSOME TESTS, SCI. ENG. REV. DOSHISHA UNIV. 26(2):93-99,1985"
+108-86-1,VITIC,0,-1,"BROMOBENZ",Brc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+88-53-9,EPA1,0,-1,,Cc1cc(N)c(cc1Cl)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6088-51-3,VITIC,0,-1,,Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+112022-06-7,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60877-79-4,CCRIS,1,-1,,Nc1snc2c(Cl)cc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+154159-06-5,CCRIS,0,-1,,ClCC1(C(Cl)Cl)C2CC(Cl)(Cl)C1(CC2(Cl)Cl)C(Cl)Cl,"STEINBERG,M, KINOSHITA,FK AND BALLANTYNE,M,MUTAGENICITY STUDIES WITHTOXAPHENE CONGENERS, ORGANOHALOGEN COMPD. 35(ANALYSIS, CHLORINATED BORNANES,CHIRAL CONTAMINANTS, POLYMER ADDITIVES AND MONOMERS):243-246, 1998"
+602-06-2,EPA1,0,-1,"SKYRIN",Cc1cc(O)c2C(=O)c3c(O)cc(O)c(c3C(=O)c2c1)c4c(O)cc(O)c5C(=O)c6c(O)cc(C)cc6C(=O)c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107-30-2,EPA2,0,-1,,COCCl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+59-89-2,VITIC,1,-1,,O=NN1CCOCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2479-46-1,EPA1,1,-1,,Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101-54-2,VITIC,0,-1,,Nc1ccc(Nc2ccccc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2849-98-1,EPA1,0,-1,,CCCCCOC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+65-85-0,VITIC,0,-1,"AMMONBENZ,BENZDIOLA,BENZOATE,BENZOATCA,JM-244,JM-2644,LITHIUMBZ,BENZOATEK,BENZOATNA",OC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5134-49-6,CCRIS,1,-1,,Nc1ncnc2c1ncn2Cc3ccc(cc3)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
+203-64-5,VITIC,1,-1,,C1c2cccc3ccc4cccc1c4c23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+321-60-8,EPA1,0,-1,,Fc1ccccc1c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+11097-69-1,EPA3,0,-1,,Clc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+58775-50-1,CCRIS,1,-1,,CC(=CCc1ccc(O)c2C(=O)c3c(O)c4c(OC5OC=CC45O)cc3Oc12)C,"KFIR,R, JOHANNSEN,E AND VLEGGAAR,R, MUTAGENIC ACTIVITY OF AUSTOCYSTINS- SECONDARY METABOLITES OF ASPERGILLUS USTUS,BULL. ENVIRON. CONTAM. TOXICOL.37(5):643-650, 1986"
+1222-05-5,CCRIS,0,-1,,CC1COCc2cc3c(cc12)C(C)(C)C(C)C3(C)C,"API,AM AND SAN,RHC, GENOTOXICITY TESTS WITH6-ACETYL-1,1,2,4,4,7-HEXAMETHYLTETRALINE AND1,3,4,6,7,8-HEXAHYDRO-4,6,6,7,8,8-HEXAMETHYLCYCLOPENTA-GAMMA-2-BENZOPYRAN,MUTAT. RES. 446(1):67-81, 1999"
+50892-23-4,EPA1,0,-1,"PIRINIXAT",Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3025-77-2,VITIC,1,-1,,Nc1ccc2ccccc2c1N=Nc3ccc(cc3)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+25316-40-9,CCRIS,1,-1,,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+2467-03-0,CCRIS,0,-1,,Oc1ccc(Cc2ccccc2O)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+2517-43-3,CCRIS,0,-1,,COC(C)CCO,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+71708-92-4,EPA1,1,-1,,CC(=O)N(O)c1ccc(Oc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+25058-17-7,CCRIS,0,-1,,CC(C)(c1ccc(OP(O)O)cc1)c2ccc(OP(O)O)cc2,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
+111-64-8,VITIC,1,-1,,CCCCCCCC(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5344-87-6,CCRIS,0,-1,,CC(C)(C)C(Br)C(=O)Nc1ccccc1,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+138154-40-2,CCRIS,1,-1,"DR9602746",CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4C(=O)c1c23,"BERGER,B, MARQUARDT,H AND WESTENDORF,J, PHARMACOLOGICAL ANDTOXICOLOGICAL ASPECTS OF NEW IMIDAZOACRIDINONE ANTITUMOR AGENTS, CANCER RES.56(9):2094-2104, 1996"
+139-94-6,EPA2,1,-1,"NITHIAZID",CCNC(=O)Nc1ncc(s1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+22897-08-1,EPA1,1,-1,,COc1ccc(O)c2C(=O)c3c(OC)cc4O[C@@H]5OC=C[C@H]5c4c3Oc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+71712-70-4,CCRIS,1,-1,,[O-][N+](=O)c1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,"DONNELLY,KC, JONES,DH AND SAFE,S, THE BACTERIAL MUTAGENICITY OFNITROPOLYCHLORINATED DIBENZO-P-DIOXINS, MUTAT. RES. 169(1-2):17-22,1986"
+80-62-6,EPA2,0,-1,"EUDISPERT,EUDRAGIT,DR0015989,DR9801958",COC(=O)C(=C)C,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+102694-32-6,CCRIS,1,-1,"STEMPHYL3",Oc1ccc2c3ccc(O)c4C(=O)C=C[C@@](O)([C@@H]5[C@H]6O[C@H]6C(=O)c1c25)c34,"DAVIS,VM AND STACK,ME, MUTAGENICITY OF STEMPHYLTOXIN III, A METABOLITEOF ALTERNARIA ALTERNATA, APPL. ENVIRON. MICROBIOL. 57(1):180-182,1991"
+598-55-0,VITIC,0,-1,,COC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+135561-93-2,CCRIS,0,-1,"DF-100",Cc1cc(C)n(n1)c2[nH]nc(NN)c3c4ccccc4nc23,"LOPEZ-DE CERAIN,A, GARCIA,E, GULLON,A, ALVAREZ,T, LOSA,MJ AND MONGE,A,EVALUATION OF THE MUTAGENICITY OF 1-HYDRAZINO-4-(3,5-DIMETHYL-1-PYRAZOLYL)PYRIDAZINO[4,5-B]INDOLE, ARZNEIM.-FORSCH. 44(3):310-312, 1994"
+191861-17-3,CCRIS,1,-1,,Fc1cnc2ccc3cccnc3c2c1,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+64216-20-2,VITIC,1,-1,,SC(NC(=O)NC(S)c1nc2ccccc2s1)c3nc4ccccc4s3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+34331-95-8,EPA1,1,-1,,Cc1c2ccccc2c(CBr)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3198-41-2,EPA1,1,-1,,Nc1cccc2cc3CCCCc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+96-33-3,VITIC,0,-1,"EUDRAGITS",COC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+192705-52-5,CCRIS,1,-1,,CC(=O)Nc1c(O)cc2c3ccccc3c4cccc1c24,"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
+94339-56-7,CCRIS,1,-1,,OC1Cc2cc3ccc4cccc5ccc(c2C=C1)c3c45,"CHIU,PL AND YANG,SK, METABOLISM OF 7,8-DIHYDROBENZO[A]PYRENE BY RATLIVER MICROSOMAL ENZYMES AND MUTAGENICITY OF METABOLITES, CANCER RES. 46(10):5084-5094, 1986"
+115664-59-0,CCRIS,1,-1,,Oc1ccc2c(c1)c3ccc(c4cccc2c34)[N+](=O)[O-],"CONSOLO,MC, ANDERS,M AND HOWARD,PC, MUTAGENICITY OF THE PHENOLICMICROSOMAL METABOLITES OF 3-NITROFLUORANTHENE AND 1-NITROPYRENE IN STRAINS OFSALMONELLA TYPHIMURIUM, MUTAT. RES. 210(2):263-269, 1989"
+97509-29-0,CCRIS,0,-1,,OC1C=Cc2cc3ccccc3c(c2C1O)[N+](=O)[O-],"FU,PP, VON TUNGELN,LS AND CHOU,MW, METABOLISM OF 9-NITROANTHRACENE BYRAT LIVER MICROSOMES: IDENTIFICATION AND MUTAGENICITY OF METABOLITES,CARCINOGENESIS 6(5):753-757, 1985"
+5858-81-1,EPA1,0,-1,"LITHOLRUB",Cc1ccc(N=Nc2c(O)c(cc3ccccc23)C(=O)O)c(c1)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1733-13-7,CCRIS,0,-1,,CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C)C=C1,"AIDOO,A, GAO,N, NEFT,RE, SCHOL,HM, HASS,BS, MINOR,TY AND HEFLICH,RH,EVALUATION OF THE GENOTOXICITY OF GENTIAN VIOLET IN BACTERIAL AND MAMMALIAN CELLSYSTEMS, TERATOG., CARCINOG., MUTAGEN. 10(6):449-462, 1990"
+56986-36-8,EPA3,1,-1,,CCCCN(COC(=O)C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+93285-74-6,EPA1,1,-1,,C1CCC2=C(C1)c3cc4ccccc4c5cc6ccccc6c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+22788-18-7,CCRIS,1,-1,"CARBOXYPH",NP(=O)(OCCC(=O)O)N(CCCl)CCCl,"WINCKLER,K, OBE,G, MADLE,S AND NAU,H, MUTAGENIC ACTIVITIES OFCYCLOPHOSPHAMIDE (NSC-26271) AND ITS MAIN METABOLITES IN SALMONELLA TYPHIMURIUM,HUMAN PERIPHERAL LYMPHOCYTES AND CHINESE HAMSTER OVARY CELLS, MUTAT. RES.129(1):47-55, 1984"
+94887-71-5,CCRIS,0,-1,,Nc1c(O)cc(Cc2cc(Cl)c(N)c(OS(=O)(=O)O)c2)cc1Cl,"MANIS,MO AND BRASELTON,WE JR, STRUCTURE ELUCIDATION AND IN VITROREACTIVITY OF THE MAJOR METABOLITE OF 4,4'-METHYLENEBIS(2-CHLOROANILINE)(MBOCA)IN CANINE URINE, FUNDAM. APPL. TOXICOL. 4(6):1000-1008, 1984"
+15980-15-1,EPA1,0,-1,,C1CSCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+636-21-5,VITIC,1,-1,,Cc1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+486-25-9,EPA1,0,-1,,O=C1c2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+286-62-4,CCRIS,0,-1,,C1CCCC2OC2CC1,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+106589-50-8,EPA1,1,-1,,C1Cc2c(C=C1)ccc3nc4ccc5ccccc5c4cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110004-96-1,CCRIS,0,-1,,CS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4ccc(cc24)N=N#N)N=N#N)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
+154-69-8,VITIC,0,-1,"TRIPELENN,TRIPELCIT,TRIPELHCL",CN(C)CCN(Cc1ccccc1)c2ccccn2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+64356-85-0,CCRIS,1,-1,,C\C=C(/Cl)\C1=CC(=O)C23CC2C(C)(C)OC3(O)C1=O,"STADLER,M, ANKE,H AND STERNER,O, METABOLITES WITH NEMATICIDAL ANDANTIMICROBIAL ACTIVITIES FROM THE ASCOMYCETE LACHNUM PAPYRACEUM (KARST.) KARST.V. PRODUCTION, ISOLATION AND BIOLOGICAL ACTIVITIES OF BROMINE-CONTAININGMYCORRHIZIN AND LACHNUMON DERIVATIVES AND FOUR ADDITIONAL NEW BIOACTIVEMETABOLITES, J. ANTIBIOT. 48(2):149-153, 1995"
+59-05-2,EPA2,0,-1,,CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+103-69-5,VITIC,0,-1,,CCNc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+52411-33-3,EPA1,1,-1,,Nc1ccccc1SCCSc2ccccc2N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+89-73-6,EPA3,1,-1,"SALHYXATE",ONC(=O)c1ccccc1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+603-85-0,CCRIS,0,-1,,Nc1c(O)cccc1[N+](=O)[O-],"SHAHIN,MM, MUTAGENICITY EVALUATION OF NITROANILINES ANDNITROAMINOPHENOLS IN SALMONELLA TYPHIMURIUM, INT. J. COSMET. SCI. 7(6):277-289,1985"
+74518-99-3,CCRIS,0,-1,,CC(C)(C)c1ccc(\C=C\c2ccc(N)cc2)cc1,"LUDOLPH,B KLEIN,M ERDINGER,L AND BOCHE,G, THE EFFECTS OF 4'-ALKYLSUBSTITUENTS ON THE MUTAGENIC ACTIVITY OF 4-AMINO- AND 4-NITROSTILBENES INSALMONELLA TYPHIMURIUM, MUTAT. RES. 491(1-2):195-209, 2001"
+1703-58-8,EPA3,1,-1,,OC(=O)C[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+83-32-9,VITIC,0,-1,,C1Cc2cccc3cccc1c23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+107210-40-2,CCRIS,1,-1,,CN(C)CCCNc1c2ccccc2nc3c(ccc(c13)[N+](=O)[O-])N(CCO)CCO,"FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND PLASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989"
+7696-62-0,EPA1,1,-1,,CCCCOc1ccc(cc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88-51-7,EPA1,1,-1,,Cc1cc(c(N)cc1Cl)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+63-75-2,EPA1,1,-1,"ARECOLINE,ARECOLHBR",COC(=O)C1=CCCN(C)C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+27108-42-5,EPA1,1,-1,,CNC(=O)ON,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+79-10-7,VITIC,0,-1,"ACRYLATE,FERACRYL,HIVISW105,SUMIKAGEL",OC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+141-82-2,VITIC,0,-1,"DR9803837,JM-40,MALONATCA,MALONATE,NSC146067",OC(=O)CC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+110-62-3,VITIC,0,-1,,CCCCC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+21711-71-7,EPA1,1,-1,,O=Nc1ccccc1c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108612-45-9,EPA1,0,-1,,CN(C1CCN(CC1)c2nc3ccccc3n2Cc4ccc(F)cc4)c5nccc(O)n5,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+74407-29-7,CCRIS,0,-1,"SA-679",CSC(C)(C)C(=O)NC(CS)C(=O)O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON N-(2-MERCAPTO-2-METHYLPROPIONYL)-L-CYSTEINE (SA96), IYAKUHIN KENKYU 16(4):784-792,1985"
+4685-14-7,EPA1,0,-1,"PARAQUAT,PARAQUDCL",C[n+]1ccc(cc1)c2cc[n+](C)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+66927-03-5,CCRIS,1,-1,,OC(CN=N#N)C(O)C(O)C(O)C=O,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
+149862-56-6,CCRIS,0,-1,,CCCCCNc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+105-74-8,EPA1,0,-1,,CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1325-37-7,VITIC,0,-1,,Cc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98-47-5,CCRIS,0,-1,,OS(=O)(=O)c1cccc(c1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+121-00-6,EPA1,0,-1,"BHA-3",COc1ccc(O)c(c1)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54455-37-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2C(=O)N(CCl)C(=O)c2c1,"AZUMA,S, KISHINO,S, KATAYAMA,S, AKAHORI,Y AND MATSUSHITA,H,MUTAGENICITY OF 12 HPLC LABELING REAGENTS FOR ANALYZING CARBOXYL COMPOUNDS,KANKYO KAGAKU 7(2):249-255, 1997"
+21145-77-7,CCRIS,0,-1,,CC1CC(C)(C)c2cc(C(=O)C)c(C)cc2C1(C)C,"API,AM AND SAN,RHC, GENOTOXICITY TESTS WITH6-ACETYL-1,1,2,4,4,7-HEXAMETHYLTETRALINE AND1,3,4,6,7,8-HEXAHYDRO-4,6,6,7,8,8-HEXAMETHYLCYCLOPENTA-GAMMA-2-BENZOPYRAN,MUTAT. RES. 446(1):67-81, 1999"
+24471-48-5,EPA1,1,-1,,OCc1cc2ccc3cccc4ccc(c1)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+145142-70-7,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc(cc1)c2ccccc2,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+68-23-5,EPA1,0,1,,C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@H]1CC[C@@]2(O)C#C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91-15-6,CCRIS,0,-1,,N#Cc1ccccc1C#N,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+142783-37-7,CCRIS,0,-1,,CC(=O)Nc1cc(ccc1C)N=[N+]([O-])c2ccc(C)c(NC(=O)C)c2,"SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINITROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991"
+123524-52-7,CCRIS,0,-1,,CC(C)OC(=O)C1=C(C)N=C(N)C(=C(O)OC2CN(C2)C(c3ccccc3)c4ccccc4)C1c5cccc(c5)[N+](=O)[O-],"HIRANO,K, HAGIWARA,T, UCHIDA,T AND KAWAGUCHI,A, GENOTOXICITY TEST ONAZELNIDIPINE, YAKURI TO CHIRYO 25(SUPPL. 5):1101-1111, 1997"
+64431-93-2,EPA1,0,-1,"DIPI",C1CN=C(N1)c2ccc(cc2)c3cc4ccc(cc4[nH]3)C5=NCCN5,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+569-26-6,CCRIS,1,-1,,CC1CC2C(Cc3c[nH]c4cccc2c34)N(C)C1,"GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992"
+2499-95-8,EPA1,0,-1,,CCCCCCOC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+70055-49-1,EPA1,0,-1,"CB-10-277,DM-COOK",CN(C)N=Nc1ccc(cc1)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98-07-7,VITIC,1,-1,,ClC(Cl)(Cl)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+10094-45-8,CCRIS,0,-1,,CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC\C=C\CCCCCCCC,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
+2880-49-1,CCRIS,0,-1,"DR0008902",CC1(C)OC1COc2c3OC(=O)C=Cc3cc4ccoc24,"UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984"
+551-88-2,CCRIS,0,-1,,CCC(CC)[N+](=O)[O-],"CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSAY, MUTAT. RES.261(3):197-207, 1991"
+106532-63-2,CCRIS,1,-1,,CCCC(=O)\N=C\1/SN(C(=O)CCC)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+104-85-8,VITIC,0,-1,,Cc1ccc(cc1)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+120812-49-9,CCRIS,0,-1,,[O-][N+](=O)c1ccc2ccc3ccc(c4c5ccccc5c1c2c34)[N+](=O)[O-],"FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989"
+148193-35-5,CCRIS,1,-1,,COc1nsc2cc(OCC3CO3)ccc12,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+21811-73-4,CCRIS,0,-1,,OC(=O)c1c(Cl)c(Cl)c(Cl)c2Oc3c(Br)c(O)c(Br)cc3C(=O)c12,"AOKI,H OGAWA,Y YUKAWA,C NAKAMURA,M AND NAKAZAWA,H, LACK OFMUTAGENICITY OF A RED FOOD COLOUR IMPURITY(1-CARBOXYL-5,7-DIBROMO-6-HYDROXY-2,3,4-TRICHLOROXANTHONE) IN PHLOXINE B, FOODADD. CONTAM. 19(4):350-356, 2003"
+13010-08-7,CCRIS,1,-1,,CCCCN(N=O)C(=N)N[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+543-67-9,EPA1,1,-1,,CCCON=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1085-98-9,EPA1,0,-1,"DICHLOFLU",CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+151378-33-5,CCRIS,1,-1,,OC1C2OC2C3=C(C=CC4C3c5cccc6cccc4c56)C1O,"MARSHALL,MV, HE,ZM, WEYAND,EH, RICE,JE AND LAVOIE,EJ, MUTAGENICACTIVITY OF THE 4,5- AND 9,10-DIHYDRODIOLS OF BENZO[J]FLUORANTHENE AND THEIRSYN- AND ANTI-DIHYDRODIOL EPOXIDES IN SALMONELLA TYPHIMURIUM, ENVIRON. MOL.MUTAGEN. 22(1):34-45, 1993"
+117-08-8,VITIC,0,-1,,Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7258-52-8,EPA1,1,-1,,C1Cc2ccc3ccc4ccccc4c3c2C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+151-18-8,EPA1,0,-1,"AMINOPRON",NCCC#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+84761-86-4,CCRIS,0,-1,,Clc1cccc2oc3ccccc3c12,"MATSUMOTO,M, ANDO,M AND OHTA,Y, MUTAGENICITY OFMONOCHLORODIBENZOFURANS DETECTED IN THE ENVIRONMENT, TOXICOL. LETT. 40(1):21-28,1988"
+3353-08-0,EPA3,1,-1,,C[C@@H]1C=Cc2c1ccc3c2ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+109-66-0,VITIC,0,-1,"PENTANE",CCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+108-39-4,VITIC,0,-1,"CRESOL-M",Cc1cccc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+119979-38-3,CCRIS,0,-1,,CCCC(=O)OCc1ccccc1[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
+100-39-0,VITIC,1,-1,,BrCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+120042-14-0,CCRIS,1,-1,,NC(CCN=N#N)C(=O)O,"MANGOLD,JB, MISCHKE,MR AND LAVELLE,JM, AZIDOALANINE MUTAGENICITY INSALMONELLA: EFFECT OF HOMOLOGATION AND ALPHA-METHYL SUBSTITUTION, MUTAT. RES.216(1):27-33, 1989"
+109143-19-3,CCRIS,1,-1,,COc1ccc2oc(cc2c1N(CCCl)CCCl)[N+](=O)[O-],"CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES.280(1):9-15, 1992"
+7779-65-9,EPA3,0,-1,,CC(C)CCOC(=O)\C=C/c1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+88-16-4,VITIC,0,-1,,FC(F)(F)c1ccccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1576-35-8,EPA1,1,-1,,Cc1ccc(cc1)S(=O)(=O)NN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+354-33-6,EPA1,0,-1,,FC(F)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88-19-7,EPA2,0,-1,,Cc1ccccc1S(=O)(=O)N,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+636-26-0,EPA3,0,-1,,Cc1cnc(S)nc1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+97-00-7,VITIC,1,-1,"DINITROCH",[O-][N+](=O)c1ccc(Cl)c(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+193-98-6,EPA1,1,-1,,c1cc2ccc3cncc4ccc(c1)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+165606-93-9,CCRIS,1,-1,,ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl,"HADDON,WF, BINDER,RG, WONG,RY, HARDEN,LA, WILSON,RE, BENSON,M ANDSTEVENS KL, POTENT BACTERIAL MUTAGENS PRODUCED BY CHLORINATION OF SIMULATEDPOULTRY CHILLER WATER, J. AGRIC. FOOD CHEM. 44(1):256-263, 1996"
+84-56-0,EPA1,1,-1,,c1ccc2cc3c(ccc4cccnc34)cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2303-17-5,EPA1,1,-1,"TRIALLATE",CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95-68-1,VITIC,1,-1,,Cc1ccc(N)c(C)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M243,EPA1,1,-1,,CN(C[C@H](O)CO)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56341-08-3,CCRIS,0,-1,"MABUTEROL,MABUTEHCL",CC(C)(C)NCC(O)c1cc(Cl)c(N)c(c1)C(F)(F)F,"AMEMIYA,K, ASANO,T, ARIKA,T, NAKAMURA,M AND KUDOH,M, SPECIALTOXICOLOGY-PHYSICAL DEPENDENCE POTENTIAL, ANTIGENICITY AND MUTAGENICITY - OFMABUTEROL, ARZNEIM.-FORSCH. 34(11A):1685-1686, 1984"
+118-75-2,VITIC,1,-1,"CHLORANIL",ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+15625-89-5,EPA1,1,-1,,CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+114488-79-8,CCRIS,0,-1,,CC12CCCC(C)(C1CCC34CC(O)(CCC23)C5(CO5)C4)C(=O)O,"PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985"
+NOCAS_M25,EPA1,1,-1,,O[C@H]1C=Cc2c(ccc3c4cccc5cccc(c23)c45)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+125157-96-2,CCRIS,1,-1,,CC1C2C(=Nc3ccccc23)N(C)c4ccc(C)cc14,"RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994"
+1615-02-7,CCRIS,0,-1,,OC(=O)\C=C\c1ccc(Cl)cc1,"EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991"
+100-12-9,CCRIS,0,-1,,CCc1ccc(cc1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+628-94-4,VITIC,0,-1,,NC(=O)CCCCC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+159092-66-7,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c1ccc3cccc(c23)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+84-74-2,VITIC,0,-1,"BUPHTHALA",CCCCOC(=O)c1ccccc1C(=O)OCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6052-68-2,CCRIS,0,-1,,OC(=O)C1Cc2c(CN1)[nH]c3ccccc23,"PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992"
+60254-83-3,CCRIS,0,-1,,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
+115453-72-0,CCRIS,1,-1,,NC(CS\C(=C(/Cl)\C(Cl)(Cl)Cl)\Cl)C(=O)O,"VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FORMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988"
+220168-55-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+536-90-3,VITIC,1,-1,,COc1cccc(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+90147-31-2,CCRIS,1,-1,,CCCNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+4081-23-6,CCRIS,1,-1,,O=P1(Oc2ccccc2)OCc3ccccc3O1,"MENTZSCHEL,A, SCHMUCK,G, DEKANT,W AND HENSCHLER,D, GENOTOXICITY OFNEUROTOXIC TRIARYL PHOSPHATES: IDENTIFICATION OF DNA ADDUCTS OF THE ULTIMATEMETABOLITES, SALIGENIN PHOSPHATES, CHEM. RES. TOXICOL. 6(3):294-301,1993"
+2150-54-1,EPA1,0,-1,,Cc1cc(ccc1N=Nc2c(O)c3c(O)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5c(O)c6c(O)cc(cc6cc5S(=O)(=O)O)S(=O)(=O)O)c(C)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+138-89-6,VITIC,1,-1,,CN(C)c1ccc(cc1)N=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7239-21-6,EPA1,1,-1,,CN(C)N=Nc1ccc(Br)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+585-07-9,EPA1,0,-1,,CC(=C)C(=O)OC(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+100-41-4,VITIC,0,-1,,CCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3868-31-3,CCRIS,0,-1,,Nc1nc(O)c2nc(O)n(C3OC(CO)C(O)C3O)c2n1,"ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998"
+2693-46-1,EPA1,1,-1,,Nc1ccc2c3ccccc3c4cccc1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M387,EPA1,0,-1,,CNCc1oc(CSCCN=C(NC[C@H](O)c2ccc(O)cc2)NS(=O)(=O)C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17420-30-3,CCRIS,1,-1,,Nc1ccc(cc1C#N)[N+](=O)[O-],"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION  CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING  CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF  THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL),1997"
+2687-25-4,EPA1,1,-1,,Cc1cccc(N)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M514,EPA1,0,-1,,CCOC(=O)C[C@H](SP(=S)(OC)OC)C(=O)OCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+578-66-5,EPA1,1,-1,"AMINOQUI8",Nc1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5102-83-0,VITIC,0,-1,,CC(=O)C(N=Nc1ccc(cc1Cl)c2ccc(N=NC(C(=O)C)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)C(=O)Nc4ccc(C)cc4C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+111-94-4,EPA1,0,-1,"IMINDIPRN",N#CCCNCCC#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78-84-2,EPA1,0,-1,,CC(C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24072-75-1,VITIC,0,-1,,Nc1nc2cc(Cl)c(Cl)cc2s1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+637-69-4,EPA1,0,-1,,COc1ccc(C=C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+66734-13-2,CCRIS,0,1,,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC12C,"WAKISAKA,Y AND NISHIMOTO,Y, MUTAGENICITY STUDY ON A NEW SYNTHETICCORTICOSTEROID, ALCLOMETASONE DIPROPIONATE, IN BACTERIA, IYAKUHIN KENKYU18(1):8-11, 1987"
+611-35-8,EPA1,1,-1,,Clc1ccnc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+126983-60-6,EPA1,1,-1,,COC1=CC(=O)c2c([nH]cc3c4cnccc4nc23)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+199536-84-0,CCRIS,1,-1,,ClCC1=C(Br)C(=O)OC1,"LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENTS,CHEM. RES. TOXICOL.10(12):1427-1436, 1997"
+27833-64-3,EPA1,0,-1,"LOXAPINE,LOXAPIHCL,LOXAPISUC",CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+518-34-3,EPA1,1,-1,,COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@@H]6N(C)CCc7cc(OC)c(OC)c(Oc(c1)c23)c67)ccc5OC)cc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+23491-44-3,EPA1,0,-1,"HOE-258V,HOE-33258,PIBENZIMO",CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(O)cc6,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5908-27-0,EPA1,1,-1,,OS(=O)(=O)C1=CC(=O)C(=O)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+92569-06-7,CCRIS,0,-1,"BA-32641",Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ncc(s2)[N+](=O)[O-],"HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985"
+1758-73-2,VITIC,0,-1,,NC(=N)S(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+63017-87-8,CCRIS,1,-1,,Cc1c(ccc2ccccc12)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
+139259-97-5,CCRIS,1,-1,,CC(=O)ON(OCc1ccc(Br)cc1)C(=O)c2ccccc2,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+6607-30-3,CCRIS,0,-1,,CP1(C)NP(C)(C)NP(C)(C)N1,"ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992"
+67634-00-8,VITIC,0,-1,,CC(C)CCOCC(=O)OCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M498,EPA1,0,-1,,Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H]1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+93780-95-1,CCRIS,1,-1,,OC1C2OC2c3c(ccc4cc5ccc6ccccc6c5nc34)C1O,"WOOD,AW, CHANG,RL, LEVIN,W, KUMAR,S, SHIRAI,N, JERINA,DM, LEHR,RE ANDCONNEY,AH,BACTERIAL AND MAMMALIAN CELL MUTAGENICITY OF FOUR OPTICALLY ACTIVEBAY-REGION 3,4-DIOL-1,2-EPOXIDES AND OTHER DERIVATIVES OF THE NITROGENHETEROCYCLE DIBENZ[C,H]ACRIDINE, CANCER RES. 46(6):2760-2766, 1986"
+50-28-2,EPA1,0,1,,C[C@]12CC[C@@H]3[C@@H](CCc4cc(O)ccc34)[C@H]1CC[C@@H]2O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+139-40-2,EPA1,0,-1,,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60-51-5,VITIC,1,-1,"DIMETHOAT",CNC(=O)CSP(=S)(OC)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+54484-90-1,EPA3,1,-1,,CC[N+]([O-])(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+30835-61-1,EPA3,1,-1,,COc1cc2C(=O)CCc2c3c(C)cc4ccccc4c13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+938-73-8,VITIC,0,-1,"ETHENZAMI",CCOc1ccccc1C(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+61551-82-4,CCRIS,0,-1,,OS(=O)(=O)c1ccc2cc(Oc3ccc4cc(ccc4c3)S(=O)(=O)O)ccc2c1,"YAMADA,M, KATO,Y, NAKAMURA,M AND ITO,Y, MUTAGENICITY STUDY OF SUNSETYELLOW FCF AND IT'S IMPURITY, FOODS FOOD INGREDIENTS J. JPN. 164:93-99,1995"
+934-73-6,EPA1,0,-1,,CS(=O)c1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99400-75-6,EPA1,1,-1,"DR0008755",CCCCCCCC\C=C/CCCCCCCCN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56-18-8,VITIC,0,-1,"NORSPERMI",NCCCNCCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+111-41-1,EPA1,1,-1,,NCCNCCO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M134,EPA1,1,-1,,COC(=O)[C@]12O[C@@]1(C)[C@@](O)(NC2=O)C(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64-67-5,EPA1,1,-1,"DIETSULFA",CCOS(=O)(=O)OCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3571-31-1,EPA1,1,-1,,COc1cc(O)c2C(=O)c3c(O)cc(C)cc3Cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M488,EPA1,0,1,,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@]2(O)C#C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M133,EPA1,1,-1,,Cc1ccc(OC[C@H]2CO2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+159092-71-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3ccccc3cc(c2c1)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+58-27-5,EPA1,1,-1,"MENADIONE,MENADIBSK",CC1=CC(=O)c2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101-67-7,VITIC,0,-1,,CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+89-59-8,CCRIS,0,-1,,Cc1ccc(Cl)cc1[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+59901-89-2,EPA3,1,-1,,O=C([C@@H]1CO1)c2ccc3OCOc3c2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+1551-44-6,EPA1,0,-1,,CCCC(=O)OC1CCCCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+71424-66-3,CCRIS,0,-1,"JATROPHOA",CC1Cc2c(O)c(C)c3C4C(CCC(=C)c3c2C1=O)C4(C)C,"ROJANAPO,W, PIMBUA,J, GLINSUKON,T, NAENGCHOMNONG,W ANDTHEBTARANONTH,Y, FAILURE OF DITERPENES FROM JATROPHA CURCAS TO INDUCE MUTATIONIN SALMONELLA TYPHIMURIUM TA98 AND TA100, RES. COMMUN. CHEM. PATHOL. PHARMACOL.58(3):397-400, 1987"
+63710-09-8,CCRIS,1,-1,,CCC1(O)CC(OC2CC(C(OC3CC(O)C(O)C(C)O3)C(C)O2)N(C)C)c4c(O)c5C(=O)c6c(O)ccc(O)c6C(=O)c5cc4C1C(=O)OC,"THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURIUM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986"
+124-19-6,VITIC,0,-1,,CCCCCCCCC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1982-67-8,CCRIS,0,-1,,CS(=N)(=O)CCC(N)C(=O)O,"WUERGLER,FE, FRIEDERICH,U AND SCHLATTER,J, LACK OF MUTAGENICITY OFOCHRATOXIN A AND B, CITRININ, PATULIN AND CNESTINE IN SALMONELLA TYPHIMURIUMTA102, MUTAT. RES. 261(3):209-216, 1991"
+98499-60-6,CCRIS,1,-1,,COc1ccccc1NCSC,"VITO,M, ESPOSITO,G, VICARI,L, LEMBO,S, IMPERATRICE,ML AND DEMARINIS,E,MUTAGENIC ACTIVITY OF CHLORODIMETHYL SULFIDE AND SOME OF ITS ANILINEDERIVATIVES, BOLL.- SOC. ITAL. BIOL. SPER. 61(6):917-923, 1985"
+587-04-2,EPA1,0,-1,,Clc1cccc(C=O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+115217-02-2,CCRIS,0,-1,"INDENES-A",CCC1=C(C(C)c2cc(O)ccc12)c3ccc(O)cc3,"ISHIKAWA,S, ODA,T, SATO,Y AND MOCHIZUKI,M, LACK OF MUTAGENICITY OFDIETHYLSTILBESTROL METABOLITE AND ANALOG, (+/-)-INDENESTROLS A AND B, INBACTERIAL ASSAYS, MUTAT. RES. 368(3-4):261-265, 1996"
+26530-20-1,VITIC,0,-1,"OCTHILINO",CCCCCCCCN1SC=CC1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+58-95-7,EPA2,0,-1,,CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+20702-77-6,EPA1,0,-1,"NEOHEDIHC",COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc2O)cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+253-52-1,EPA1,0,-1,"PHTHALAZN",c1ccc2cnncc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+68041-18-9,EPA1,1,-1,,OS(=O)(=O)OCc1c2ccccc2c3ccc4cccc5ccc1c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1074-12-0,VITIC,1,-1,"PHEGLYOXA",O=CC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+66041-61-0,CCRIS,0,-1,,Oc1ccc(cc1[N+](=O)[O-])c2ccc(O)c(c2)[N+](=O)[O-],"SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985"
+38612-16-7,CCRIS,0,-1,,[O-][N+](=O)c1cccc(COC(=O)c2ccccc2)c1,"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
+109460-96-0,CCRIS,0,-1,,COC(=O)\C(=C\c1ccccc1Br)\C#N,"RIETVELD,EC, GARNAAT,MA AND SEUTTER-BERLAGE,F, BACTERIAL MUTAGENICITYOF SOME METHYL 2-CYANOACRYLATES AND METHYL 2-CYANO-3-PHENYLACRYLATES, MUTAT.RES. 188(2):97-104, 1987"
+5408-55-9,EPA1,1,-1,,[O-][N+](=O)c1ccc2c(oc3ccc(cc23)[N+](=O)[O-])c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+35212-01-2,CCRIS,1,-1,,Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])N=[N+]([O-])c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-],"GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001"
+504-78-9,EPA1,1,-1,,C1CSCN1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+120314-14-9,EPA1,1,-1,,OCCc1cn(N=O)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+62783-49-7,EPA1,1,-1,,CN(Cc1cccc(C)c1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+126-30-7,CCRIS,0,-1,,CC(C)(CO)CO,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+2893-78-9,EPA1,0,-1,"TROCLOSNA,TROCLOSEN,TROCLOSEK",ClN1C(=O)NC(=O)N(Cl)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3695-86-1,CCRIS,0,-1,,COC(=O)\C(=C\c1occc1)\C#N,"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+14078-41-2,CCRIS,0,-1,,COc1cc(c(O)c(c1)C(C)(C)C)c2cc(OC)cc(c2O)C(C)(C)C,"MATSUOKA,A, MATSUI,M, MIYATA,N, SOFUNI,T, ISHIDATE,M, MUTAGENICITY OF3-TERT- BUTYL-4-HYDROXYANISOLE (BHA) AND ITS METABOLITES IN SHORT-TERM TESTS INVITRO, MUTAT. RES. 241(2):125-32, 1990"
+150-13-0,VITIC,0,-1,"PABA-K,PABA,PABA-CA,PABADIETH,PABA-MG,PABAPIPER,PABA-NA",Nc1ccc(cc1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13684-63-4,VITIC,1,-1,,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+140-10-3,CCRIS,0,-1,"CINNAMANA,CINNAMATE",OC(=O)\C=C\c1ccccc1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
+619-24-9,EPA1,1,-1,,[O-][N+](=O)c1cccc(c1)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55898-15-2,CCRIS,0,-1,,COc1cc2CCN(C)c3cc4cc5OCOc5cc4c(c1OC)c23,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
+51630-58-1,CCRIS,0,-1,"FENVALERA",CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3,"HERRERA,A AND LABORDA,E, MUTAGENIC ACTIVITY IN SYNTHETIC PYRETHROIDSIN SALMONELLA TYPHIMURIUM, MUTAGENESIS 3(6):509-514, 1988"
+2216-15-1,VITIC,1,-1,,CCN(CC)c1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+145142-71-8,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc(cc1)C(C)(C)C,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+13417-43-1,CCRIS,1,-1,,C\C=C(/C)\CCl,"WAALKES,MP, KOVATCH,R AND REHM,S, EFFECT OF CHRONIC DIETARY ZINCDEFICIENCY ON CADMIUM TOXICITY AND CARCINOGENESIS IN THE MALE WISTAR [HSD:(WI)BR] RAT TOXICOL. APPL. PHARMACOL. 108:448-456, 1991"
+53940-49-1,CCRIS,1,-1,,COc1cc(CC2CO2)ccc1O,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
+64625-66-7,CCRIS,1,-1,,Cc1c2ccccc2cc3c4C5OC5C(O)C(O)c4ccc13,"GLATT,H, HARVEY,RG, PHILLIPS,DH, HEWER,A AND GROVER,PL, INFLUENCE OFTHE ALKYL SUBSTITUENT ON MUTAGENICITY AND COVALENT DNA BINDING OF BAY REGIONDIOL-EPOXIDES OF 7-METHYL- AND 7-ETHYLBENZ[A]ANTHRACENE IN SALMONELLA AND V79CHINESE HAMSTER CELLS, CANCER RES. 49(7):1778-1782, 1989"
+109-86-4,VITIC,0,-1,"ETGLYCOME",COCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+163275-58-9,CCRIS,1,-1,,Fc1cc2ccccc2c3ncccc13,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+56-49-5,VITIC,1,-1,"MECHOLANT",Cc1ccc2cc3c(ccc4ccccc34)c5CCc1c25,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+104953-00-6,CCRIS,1,-1,,CC1(CO1)c2ccc(cc2)C#N,"ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986"
+55302-96-0,EPA1,0,-1,,Cc1ccc(NCCO)cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+496-14-0,EPA1,1,-1,,C1OCc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+125369-82-6,CCRIS,1,-1,,Fc1ccc(cc1)\C(=C\C=C\c2ccccc2)\C#N,"MASLAT,AO AND AL-ARAB,M, MUTAGENIC ACTIVITY OF THREE PENTADIENENITRILEDERIVATIVES OF SUSPECTED HERBICIDAL ACTION,TOXICOL. ENVIRON. CHEM.30(1-2):95-99, 1991"
+133762-82-0,CCRIS,1,-1,,COC1=NC(=O)N(CC(O)CN=N#N)C=C1,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
+19881-18-6,CCRIS,1,-1,"NITROSCAN",[O-][N+](=O)c1ccc(Oc2ccc(cc2)N=C=S)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
+79-29-8,VITIC,0,-1,,CC(C)C(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+215-62-3,EPA1,1,-1,,c1ccc2nc3c4ccccc4c5ccccc5c3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+70-00-8,EPA1,1,-1,"DR9803210,TRIFLURID",OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(=O)NC2=O)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+100-61-8,VITIC,0,-1,,CNc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+473-90-5,EPA1,0,-1,"MESOXALCA,MESOXALAT",OC(=O)C(=O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+202-98-2,EPA1,1,-1,,C1c2cccc3ccc4c5ccccc5cc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+128753-90-2,CCRIS,1,-1,,CC(=O)Oc1ccc2c(OC3(C)OOC23C)c1,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
+1777-84-0,EPA2,1,-1,,CCOc1ccc(NC(=O)C)cc1[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+16219-75-3,EPA1,0,-1,,C\C=C\1/C[C@H]2C[C@@H]1C=C2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+132742-01-9,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3c4CCC=Cc4cc5ccc1c2c35,"FU,PP, JUNG,H, VON TUNGELN,LS AND HEFLICH,RH, MUTAGENICITY OFMONONITRODIHYDROBENZO[A]PYRENES, MUTAT. RES. 245(4):277-285, 1990"
+136112-71-5,CCRIS,1,-1,,Nc1ncnc2c1nc(c3ccc(cc3)[N+](=O)[O-])n2c4ccc(cc4)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
+100-64-1,EPA1,1,-1,,ON=C1CCCCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+113124-70-2,CCRIS,1,-1,,COC1=CC(=O)c2c([nH]cc3c4ccccc4nc23)C1=O,"CALLAIS,F, HELISSEY,P, MIN,S, FESTY,B AND GIORGI-RENAULT,S,STRUCTURE-MUTAGENICITY RELATIONSHIPS IN SERIES OF11H-INDOLO[3,2-C]QUINOLINE-1,4-DIONES,TETRAHYDRO-11H-INDOLO[3,2-C]QUINOLINE-1,4-DIONES AND 11H-PYRIDO[3',4':4,5]PYRROLO[3,2-C]QUINOLINE-1,4-DIONES WITH LEUKEMIA CYTOTOXIC PROPERTIES.RELATIONS WITH TOPOISOMERASE I INHIBITING PROPERTIES, MUTAT. RES.311(1):149-156, 1994"
+539-21-9,EPA1,1,-1,"AMBAZONE,ERGAMBUR",NC(=N)NNc1ccc(cc1)N=NC(=S)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3697-30-1,EPA1,1,-1,,CCc1c2ccccc2cc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78411-56-0,EPA1,1,-1,,Cc1cnc2c(ccc3c2nc(N)n3C)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14925-39-4,EPA1,1,-1,,BrC(=C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3741-15-9,CCRIS,1,-1,,[O-][N+](=O)c1ccnc2ccccc12,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+166664-83-1,EPA1,0,-1,,Cn1c(N)nc2nc3ncccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+57-27-2,CCRIS,0,-1,,CN1CCC23C4Oc5c(O)ccc(CC1C2C=CC4O)c35,"FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A,CABRAL,JRP, GALENDO,D, LASNE,C, SALA,M, CHOUROULINKOV,I, MOHR,U, TURUSOV,V,DAY,NE AND BARTSCH,H, CHARACTERIZATION AND IDENTIFICATION OF 6 MUTAGENS IN OPIUMPYROLYSATES IMPLICATED IN OESOPHAGEAL CANCER IN IRAN, MUTAT. RES. 150(1-2):177-191, 1985"
+78448-08-5,EPA1,1,-1,,Oc1ccc2ccc3[nH]c4ccc5ccccc5c4c3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112-30-1,CCRIS,0,-1,"DECANOL",CCCCCCCCCCO,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION  CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING  CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF  THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL),1997"
+36712-35-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc(c2ccccc2[N+](=O)[O-])c(c1)[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K"
+1711-06-4,EPA1,1,-1,,Cc1cccc(c1)C(=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+90301-59-0,CCRIS,1,-1,,OCC1OC(CC1O)N2C=C(CCCl)C(=O)NC2=O,"SUTER,W PLAPPERT-HELBIG,U GLOWIENKE,S POETTER-LOCHER,F STAEDTLER,FRACINE,R MARTUS,H-J, INDUCTION OF GENE MUTATIONS BY5-(2-CHLORO-ETHYL)-2'-DEOXYURIDINE (CEDU), AN ANTIVIRAL PYRIMIDINE NUCLEOSIDEANALOGUE, MUTAT. RES. 568(2):195-209, 2004"
+89795-79-9,EPA1,1,-1,,Nc1cccc2cnsc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+226237-61-2,CCRIS,0,-1,,COc1c2ccoc2[n+]([O-])c3ccccc13,"KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999"
+NOCAS_M104,EPA1,1,-1,,COc1cc2O[C@@H]3OC=C[C@H]3c2c4Oc5cccc(O)c5C(=O)c14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107-64-2,VITIC,0,-1,"DIMDIODAB",CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+49792-23-6,CCRIS,0,-1,,CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(=O)O)C2C1)C(=O)O,"CZECZOT,H, RAHDEN-STARON,I, OLESZEK,W AND JURZYSTA,M, ISOLATION ANDSTUDY OF THE MUTAGENIC ACTIVITY OF SAPONINS IN THE AMES TEST, ACTA POL. PHARM.51(2): 133-136, 1994"
+17722-52-0,EPA1,0,-1,,OC(=O)CCC(=O)Nc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+73931-96-1,CCRIS,0,-1,"DENZIMOL",OC(Cn1ccnc1)c2ccc(CCc3ccccc3)cc2,"VERONESE,M, BARZAGHI,D, BERTONCINI,A AND ZADRO,M, MUTAGENICITY STUDIESON DENZIMOL A NEW ANTICONVULSANT DRUG, ARZNEIM.-FORSCH. 35(5):793-796,1985"
+126-73-8,VITIC,0,-1,"TRIBUPHOS",CCCCOP(=O)(OCCCC)OCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+56656-97-4,CCRIS,0,-1,,COC(=O)\C(=C\c1oc(Br)cc1)\C#N,"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+137-08-6,CCRIS,0,-1,"CARBACHPA,CHOLINEPA,DEANOLPTE",CC(C)(CO)C(O)C(=O)NCCC(=O)O,"FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987"
+1086-00-6,EPA1,1,-1,,ClCc1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97576-08-4,EPA1,1,-1,,O[C@@H]1C=Cc2c(cc3ccc4c(ccc5ccc2c3c45)[N+](=O)[O-])[C@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91-19-0,EPA1,1,-1,"FG-9067",c1ccc2nccnc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+39653-72-0,EPA1,1,-1,,N#CC1=Cc2cccc3cccc1c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+548-08-3,CCRIS,1,-1,,CN1CCc2cc3OCOc3c4c5ccccc5CC1c24,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
+18172-67-3,CCRIS,0,-1,,CC1(C)C2CCC(=C)C1C2,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
+57-67-0,EPA3,0,-1,"SULGUANID",NC(=N)NS(=O)(=O)c1ccc(N)cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+6257-64-3,EPA1,0,-1,,CN(C)c1ccc(cc1)N=Nc2ccc(cc2)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1250-95-9,CCRIS,1,1,,CC(C)CCCC(C)C1CCC2C3CC4OC45CC(O)CCC5(C)C3CCC12C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
+136861-00-2,CCRIS,1,-1,,Nc1cc(c(c2ccccc2)c(c1)[N+](=O)[O-])[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K, YAMANAKA,Y, ISHIHARA,M, SHINYA,M, TAKAHASHI,KAND WATANABE,T, STUDIES ON THE STRUCTURE ELUCIDATION OF MUTAGENIC METABOLITES OF2,4-DINITROBIPHENYL DERIVATIVES AGAINST SALMONELLA TYPHIMURIUM TA98, EISEIKAGAKU 37(3):229-238, 1991"
+540-51-2,VITIC,1,-1,,OCCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2846-29-9,CCRIS,1,1,,CC(C)CCCC(C)C1CCC2C3C(OO)C=C4CC(O)CCC4(C)C3CCC12C,"SMITH,LL, SMART,VB AND GOWDA,NMM, MUTAGENIC STEROL HYDROPEROXIDES,MUTAT. RES. 161(1):39-48, 1986"
+NOCAS_M36,EPA1,1,-1,,C[C@@H](O)CN(C)c1ccc(NN)nn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+92-69-3,EPA1,1,-1,"PHPHENOL4",Oc1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14901-07-6,EPA3,0,-1,,CC(=O)\C=C/C1=C(C)CCCC1(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+67508-87-6,EPA1,1,-1,,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@@H](O)[C@H](C)O5)N(C)C)c4c(O)c3C(=O)c12)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97-52-9,CCRIS,1,-1,,COc1cc(ccc1N)[N+](=O)[O-],"KOOVI,DG, MAMANE,R, CALLAIS,F, FESTY,B AND LICH,NP, STUDY ON THEGENOTOXICITY OF 2-AMINO-5-NITROANISOLE (ANA) AND ITS METABOLITES, ANN. FALSIF.EXPERT. CHIM. TOXICOL. 80(854):25-39, 1987"
+NOCAS_M411,EPA1,0,-1,,C\C=C/1\C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([O-])CC[C@@H](OC1=O)[C@@H]23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+84305-41-9,CCRIS,0,-1,,COC1(NC(=O)CSCC(N)C(=O)O)C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C,"HIRANO,F, SHINDO,Y, MIFUNE,Y, MAEDA,H AND MURATA,S, MUTAGENICITYEVALUATION OF MT-141, A NEW CEPHAMYCIN, JPN. J. ANTIBIOT. 37(5):918-926,1984"
+131206-89-8,CCRIS,0,-1,,CN(C)CCCN1C=CN(C)C1\C=N\O,"ORNER,G, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF 1-[3-(N,N-DIMETHYLAMINO)PROPYL]-2-HYDROXYIMINOMETHYL-3-METHYLIMIDAZOLIUM DICHLORIDEQUADRAHYDRATE IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST, U.S.ARMY MEDICAL RESEARCH AND DEVELOPMENT COMMAND, NTIS AD-A214318, 1989"
+129812-29-9,CCRIS,0,-1,,CC12OOC1(C)c3c(O2)ccc4ccccc34,"ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. (12):1227-1236,1990"
+131862-19-6,CCRIS,0,-1,,CN(C)CCNC(=O)c1cccc2nc(oc12)c3ccccc3,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
+627-30-5,VITIC,1,-1,,OCCCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+40180-04-9,EPA1,0,-1,"TIENILATE",OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+26446-35-5,VITIC,1,-1,"MONACETIN",CC(=O)OC[C@H](O)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+625-45-6,EPA1,0,-1,"MEOACETA2",COCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+131-91-9,EPA1,0,-1,,Oc1ccc2ccccc2c1N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+143922-97-8,CCRIS,1,-1,,Cc1c(N)cccc1N=Nc2cccc(N)c2C,"SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUNDS, XENOBIOTICA 22(6):633-640, 1992"
+51-28-5,EPA2,0,-1,"DINITROPH",Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+5216-25-1,CCRIS,1,-1,,Clc1ccc(cc1)C(Cl)(Cl)Cl,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+32116-25-9,EPA3,1,-1,,CC(=O)c1ccc([nH]1)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+133762-78-4,CCRIS,1,-1,,Nc1ncnc2c1cnn2CC(O)CN=N#N,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
+98-96-4,VITIC,0,-1,"PYRAZINAM",NC(=O)c1cnccn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+67737-62-6,CCRIS,1,-1,,OC1C2OC2c3c(ccc4ccccc34)C1O,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
+17831-71-9,VITIC,0,-1,,C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+27746-63-0,CCRIS,0,-1,,Clc1cc(cc(Cl)c1Cl)N2C(=O)CCC2=O,"RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987"
+106264-79-3,EPA1,1,-1,,CSc1cc(SC)c(N)c(C)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+644-21-3,EPA1,1,-1,,CCN(N)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112-36-7,VITIC,0,-1,,CCOCCOCCOCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+99675-03-3,CCRIS,0,-1,,COP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,"WU,H, LAI,Z, XU,H, SONG,R, MA,T, SHI,N, LIU,R AND LIU,Y, TOXICOLOGICALSTUDIES ON THE ORGANOPHOSPHOROUS INSECTICIDE METHYL-ISP, J. TONGJI MED. UNIV.9(1):58-64, 1989"
+110-05-4,VITIC,0,-1,,CC(C)(C)OOC(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+77-46-3,EPA1,0,-1,"ACEDAPSON",CC(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(NC(=O)C)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+117760-93-7,EPA1,1,-1,,Nc1cc2c3C=C[C@@H](O)[C@H](O)c3ccc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+332397-22-5,CCRIS,0,-1,,N\C(=N/OS(=O)(=O)O)\c1ccccc1,"CLEMENT,B CHRISTIANSEN,K AND GIRRESER,U, PHASE 2 METABOLITES OFN-HYDROXYLATED AMIDINES (AMIDOXIMES): SYNTHESIS, IN VITRO FORMATION BY PIGHEPATOCYTES, AND MUTAGENICITY TESTING, CHEM. RES. TOXICOL. 14(3):319-326,2000"
+29852-26-4,EPA1,1,-1,,ClCc1cc2cccc3ccc4c5ccccc5cc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+138-59-0,EPA3,0,-1,,O[C@H]1CC(=C[C@@H](O)[C@@H]1O)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+96563-09-6,CCRIS,0,-1,,CC1c2cc(C)ccc2c3ccc(C)cc13,"LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985"
+105708-68-7,CCRIS,1,-1,,CC(=O)OC1Cc2ccc3ccc4cccc5cc1c2c3c45,"ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTERACT. 58(3):253-275,1986"
+2832-40-8,VITIC,1,-1,,CC(=O)Nc1ccc(cc1)N=Nc2cc(C)ccc2O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4543-63-9,EPA1,1,-1,,CNC(=O)NOC(=O)NC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1120-71-4,EPA1,1,-1,,O=S1(=O)CCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+147293-14-9,EPA1,1,-1,,Cn1c(N)nc2c3cnccc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+132059-51-9,CCRIS,1,-1,,OC1OC(=O)C(=C1C(Cl)Br)Cl,"RAMOS,I LLOVERAS,M SOLANS,X HUICI,A AND MESSEGUER,A, BROMINATEDANALOGS OF 3-CHLORO-4-(DICHLORO-METHYL)-5-HYDROXY-2(5H)-FURANONE: PREPARATIONSOF 3-CHLORO-4-(BROMOCHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE AND MUTAGENICITYSTUDIES, ENVIRON. TOXICOL. CHEM. 19(11):2631-2636, 2000"
+126420-94-8,CCRIS,1,-1,,Cc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
+1135-14-4,EPA1,1,-1,,Nc1ccc(Sc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2508-23-8,EPA1,1,-1,,CC(=O)N(O)c1ccc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14308-65-7,CCRIS,1,-1,,CNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+128714-76-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3c4ccccc4c(c5ccc1c2c35)[N+](=O)[O-],"FUKUHARA,K, HAKURA,A, SERA,N, TOKIWA,H AND MIYATA,N, 1- AND 3-NITRO-6-AZABENZO[A]PYRENES AND THEIR N-OXIDES: HIGHLY MUTAGENIC NITRATED AZAARENES,CHEM. RES. TOXICOL. 5(2):149-153, 1992"
+5410-97-9,EPA1,1,-1,,[O-][N+](=O)c1ccc2c(oc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+628-02-4,VITIC,0,-1,"POLICAPRA",CCCCCC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+161696-98-6,EPA1,1,-1,,CNc1ccc2nccnc2c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2403-28-3,CCRIS,0,-1,,O=C(\C=C\c1ccc(cc1)c2ccccc2)c3ccccc3,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+56961-79-6,CCRIS,0,-1,,Cc1c(Cl)cnc2ccccc12,"SAEKI,K, TAKAHASHI,K AND KAWAZOE,Y, POTENT MUTAGENIC POTENTIAL OF4-METHYLQUINOLINE: METABOLIC AND MECHANISTIC CONSIDERATIONS, BIOL. PHARM. BULL.19(4):541-546, 1996"
+42011-48-3,EPA3,1,-1,,[O-][N+](=O)c1oc(cc1)c2csc(NC(=O)C(F)(F)F)n2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+55-98-1,VITIC,1,-1,"BUSULFAN",CS(=O)(=O)OCCCCOS(=O)(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+39965-42-9,CCRIS,1,-1,,CC(C)(C)NC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+NOCAS_M229,EPA1,1,-1,,CCOC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+36504-65-1,EPA3,1,-1,,O1[C@@H]2C=Cc3c(cc4ccc5cccc6ccc3c4c56)[C@H]12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+80-07-9,VITIC,0,-1,,Clc1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+512-56-1,VITIC,1,-1,"TRIMEPHOS",COP(=O)(OC)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3308-64-3,GENETOX,0,-1,,Cc1ccc2cc3c(ccc4ccccc34)c5CC(O)c1c25,"MUTAT RES 168:69-240,1986"
+99523-58-7,CCRIS,1,-1,,Cc1ccc2nsc(NC(=O)C(Cl)Cl)c2c1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+626-16-4,EPA1,0,-1,,ClCc1cccc(CCl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+67019-29-8,CCRIS,0,-1,,O=C(Nc1ccccc1)Nc2snc3ccccc23,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+25973-55-1,CCRIS,0,-1,,CCC(C)(C)c1cc(c(O)c(c1)C(C)(C)CC)n2nc3ccccc3n2,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
+17455-26-4,CCRIS,0,-1,,C1CCC2OCCOCCOCCOCCOC3CCCCC3OCCOCCOCCOCCOC2C1,"ARENAZ,P, BITTICKS,L, PANNELL,K AND GARCIA,S, GENOTOXIC POTENTIAL OFCROWN ETHERS IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 4(6), 437-8, 1989"
+19785-01-4,CCRIS,0,-1,,COc1ccc(OC)c(\C=C\C)c1,"RAMOS-OCAMPO,VE AND HSIA,MTS, MUTAGENICITY AND DNA-DAMAGING ACTIVITYOF CALAMUS OIL, ASARONE ISOMERS, AND DIMETHOXYPROPENYLBENZENE ANALOGUES,PHILLIP. ENTOMOL. 7(3):275-291, 1988"
+599-79-1,VITIC,0,-1,"SAZOSUFAP",OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+253-53-2,EPA1,0,-1,,c1cc2cnncc2cn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+25377-72-4,VITIC,0,-1,,CC\C=C\C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13345-23-8,EPA1,1,-1,,Oc1ccc2ccc3cc4ccccc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6606-59-3,EPA1,0,-1,,CC(=C)C(=O)OCCCCCCOC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+93-08-3,EPA1,0,-1,,CC(=O)c1ccc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+532-27-4,VITIC,0,-1,,ClCC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+105735-71-5,EPA1,1,-1,,[O-][N+](=O)c1cccc2c3ccc(c4cccc(c12)c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+115340-67-5,CCRIS,1,-1,,OC(=O)\C(=C(/C=O)\C(Cl)Cl)\Cl,"TIKKANEN,L AND KRONBERG,L, GENOTOXIC EFFECTS OF VARIOUS CHLORINATEDBUTENOIC ACIDS IDENTIFIED IN CHLORINATED DRINKING WATER, MUTAT. RES.240(2):109-16, 1990"
+521-31-3,EPA3,0,-1,,Nc1cccc2c(O)nnc(O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+99523-60-1,CCRIS,0,-1,,CCC(=O)Nc1snc2ccc(C)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+39638-73-8,CCRIS,0,-1,,NC1=NC(=O)N(C=C1O)C2OC(CO)C(O)C2O,"ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998"
+81-11-8,EPA3,0,-1,,Nc1ccc(\C=C/c2ccc(N)cc2S(=O)(=O)O)c(c1)S(=O)(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+569-57-3,VITIC,0,-1,"CHLOROTRI",COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+38777-13-8,EPA2,1,-1,,CC(C)Oc1ccccc1OC(=O)N(C)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+115664-55-6,CCRIS,1,-1,,Oc1ccc2c(ccc3c4ccccc4c1c23)[N+](=O)[O-],"CONSOLO,MC, ANDERS,M AND HOWARD,PC, MUTAGENICITY OF THE PHENOLICMICROSOMAL METABOLITES OF 3-NITROFLUORANTHENE AND 1-NITROPYRENE IN STRAINS OFSALMONELLA TYPHIMURIUM, MUTAT. RES. 210(2):263-269, 1989"
+NOCAS_M493,EPA1,0,-1,,CC(C)[C@@H]1CC=C(C)[C@H]2CC=C(C)C[C@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+614-00-6,EPA1,1,-1,,CN(N=O)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+131862-20-9,CCRIS,0,-1,,CN(C)CCNC(=O)c1cccc2oc(nc12)c3ccccc3,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
+NOCAS_M103,EPA1,1,-1,,CCCC[C@@H](CC)COC(=O)c1ccc(N(C)C)c(c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+35367-38-5,EPA3,0,-1,"DIFLUBENZ",Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+38134-58-6,CCRIS,1,-1,,NC(CCC(=O)NC(CSC(=O)NCCCl)C(=O)NCC(=O)O)C(=O)O,"STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GLUTATHIONE, MUTAT. RES.206(4): 459-465, 1988"
+96918-15-9,EPA1,1,-1,,o1ccc2cc3ccc4cccc5ccc(c12)c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3365-85-3,EPA1,1,-1,,Nc1ccc(cc1)c2ccc(cc2)c3ccc(N)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+480-19-3,EPA1,0,-1,"ISORHAMNE",COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107-46-0,CCRIS,0,-1,"SIMETHICO",C[Si](C)(C)O[Si](C)(C)C,"ISQUITH,A, MATHESON,D AND SLESINSKI,R, GENOTOXICITY STUDIES ONSELECTED ORGANOSILICON COMPOUNDS. IN VITRO ASSAYS, FOOD CHEM. TOXICOL.26(3):255-261, 1988"
+124-26-5,CCRIS,0,-1,,CCCCCCCCCCCCCCCCCC(=O)N,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+115781-42-5,CCRIS,0,-1,,Cc1cnc2ccc3c(nc(NC4OC(C(O)C(O)C4O)C(=O)O)n3C)c2n1,"TURESKY,RJ, AESCHBACHER,HU, WUERZNER,HP, SKIPPER,PL ANDTANNENEBAUM,SR, MAJOR ROUTES OF METABOLISM OF THE FOOD-BORNE CARCINOGEN2-AMINO-3,8-DIMETHYLIMIDAZO [4,5-F]QUINOXALINE IN THE RAT CARCINOGENESIS9(6):1043-1048, 1988"
+1719-53-5,VITIC,0,-1,,CC[Si](Cl)(Cl)CC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1024-41-5,CCRIS,0,-1,,Cc1ccc(cc1)S(=O)(=O)OCc2ccccc2,"BALL,JC, FOXALL-VANAKEN,S AND JENSEN,TE, MUTAGENICITY STUDIES OFP-SUBSTITUTED BENZYL DERIVATIVES IN THE AMES SALMONELLA PLATE-INCORPORATIONASSAY, MUTAT. RES. 138(2-3):145-151, 1984"
+497-56-3,CCRIS,0,-1,,Cc1c(O)cc(cc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+5003-48-5,EPA1,0,-1,"BENORILAT",CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(=O)C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1165-39-5,CCRIS,1,-1,"AFLATOXG1",COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(CCOC5=O)c14,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+118517-21-8,CCRIS,0,1,,CC(C)CCCC(C)C1CCC2C3CC4N(N5C(=O)c6ccccc6C5=O)C47CC(Cl)CCC7(C)C3CCC12C,"ISLAM,S AND AHMAD,M, MUTAGENIC ACTIVITY OF AZIRIDINYL STEROIDS ANDTHEIR MECHANISM OF ACTION IN BIOLOGICAL SYSTEMS, MUTAGENESIS 6(4):271-278,1991"
+111017-06-2,CCRIS,1,-1,,COc1cc2CCN(C=O)c3cc4ccccc4c(c1OC)c23,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
+286-99-7,CCRIS,0,-1,,C1CCCCCC2OC2CCCC1,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+50438-75-0,EPA1,1,-1,,CN(C)c1ccc(CCO)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101489-26-3,CCRIS,0,-1,,Oc1cccc2Oc3cc4OC5OCCC5c4c(O)c3C(=O)c12,"MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOME ASSAY, MUTAT. RES.173(3):217-222, 1986"
+155798-37-1,EPA1,1,-1,,CCN(CCCl)c1ccc(OCCCCCNc2c3ccccc3nc4ccccc24)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17526-33-9,EPA1,1,-1,,CC(=O)OCc1c2ccccc2cc3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+59-00-7,EPA1,0,-1,"XANTHUREN",OC(=O)c1cc(O)c2cccc(O)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+872-50-4,VITIC,0,-1,"MEPYRRONE",CN1CCCC1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+573-56-8,CCRIS,0,-1,"DR0001212",Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+75-86-5,VITIC,0,-1,,CC(C)(O)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M481,EPA1,0,-1,,CC(C)C[C@@H](C)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51-45-6,CCRIS,0,-1,"HISTAMINE,HISTADHCL,HISTAMDPH",NCCc1c[nH]cn1,"FORSTER,R, BLOWERS,SD, CINELLI,S, MARQUARDT,H AND WESTENDORF,J,MUTAGENICITY TESTING OF IMIDAZOLE AND RELATED COMPOUNDS,MUTAT. RES.298(2):71-79, 1992"
+1596-84-5,VITIC,0,-1,"AMINOZIDE",CN(C)NC(=O)CCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+575-44-0,EPA1,1,-1,,Oc1ccc2c(O)cccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+314-13-6,EPA1,1,-1,"EVANSBLUE,NSC-65849",Cc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)O)S(=O)(=O)O)c(C)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+151751-83-6,CCRIS,1,-1,,CCOC(=O)N(CCC=O)N=O,"CHUNG,FL, KRZEMINSKI,J, WANG,M, CHEN,HJC AND PROKOPCZYK,B, FORMATIONOF THE ACROLEIN-DERIVED 1,N2-PROPANODEOXYGUANOSINE ADDUCTS IN DNA UPON REACTIONWITH 3-(N-CARBETHOXY-N-NITROSAMINO)PROPIONALDEHYDE, CHEM. RES. TOXICOL.7(1):62-67, 1994"
+27762-78-3,CCRIS,1,-1,"KETOXAL",CCOC(C)C(=O)C(O)O,"MARNETT,LJ, HURD,HK, HOLLSTEIN,MC, LEVIN,DE, ESTERBAUER,H AND AMES,BN,NATURALLY OCCURRING CARBONYL COMPOUNDS ARE MUTAGENS IN SALMONELLA TESTER STRAINTA104,MUTAT. RES. 148(1-2):25-34, 1985"
+25584-83-2,CCRIS,0,-1,,CC(O)COC(=O)C=C,"WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996"
+87436-71-3,CCRIS,0,-1,,OC1C=Cc2c(Br)c3ccc4ccccc4c3cc2C1O,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
+93-45-8,VITIC,0,-1,,Oc1ccc(Nc2ccc3ccccc3c2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6358-53-8,VITIC,1,-1,,COc1ccc(OC)c(c1)N=Nc2c(O)ccc3ccccc23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+26538-44-3,EPA3,0,-1,"TALERANOL",C[C@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+602-38-0,VITIC,1,-1,,[O-][N+](=O)c1cccc2cccc(c12)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+309-36-4,EPA3,0,-1,,CCC#C[C@@H](C)[C@@]1(CC=C)C(=O)NC(=O)N(C)C1=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+139259-94-2,CCRIS,1,-1,,CC(=O)ON(OCc1ccc(C)cc1)C(=O)c2ccccc2,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+114451-08-0,CCRIS,1,-1,,Cn1c(nc2c3cccnc3ccc12)[N+](=O)[O-],"WILD,D, WATKINS,BE AND VANDERLAAN,M, AZIDO-AND NITRO-PHIP, RELATIVESOF THE HETEROCYCLIC ARYLAMINE AND FOOD MUTAGEN PHIP - MECHANISM OF THEIRMUTAGENICITY IN SALMONELLA, CARCINOGENESIS 12(6):1091-1096, 1991"
+2784-86-3,EPA1,0,-1,,CC(=O)Nc1ccc2c(Cc3ccccc23)c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50834-39-4,CCRIS,0,-1,,CSCCC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 1984"
+111753-73-2,CCRIS,0,-1,"E-5510",COc1ccc(cc1)C(=C(CCC(=O)O)C#N)c2ccc(OC)cc2,"MOCHIDA,H, MUTAGENICITY STUDIES OF E5510 (1): REVERSION TEST INBACTERIA, YAKURI TO CHIRYO 22(12):4893-4897, 1994"
+27602-80-8,CCRIS,1,-1,,COc1ccc(CC2CO2)cc1OC,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
+117760-95-9,EPA1,1,-1,,[O-][N+](=O)c1ccccc1SS\C(=C(/Cl)\C(=C(Cl)Cl)Cl)\Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+173428-76-7,CCRIS,1,-1,,CC(=O)c1ccc2N=C3N(Cc2c1)C(=O)c4ccccc34,"STEVENS,GJ, LAVOIE,EJ AND MCQUEEN,CA, THE ROLE OF ACETYLATION IN THEMUTAGENICITY OF THE ANTITUMOR AGENT, BATRACYLIN, CARCINOGENESIS 17(1):115-119,1996"
+NOCAS_M528,EPA1,0,-1,,O=C(C1CCCCC1)N2C[C@H]3N(CCc4ccccc34)C(=O)C2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+96563-10-9,EPA1,1,-1,,CC1c2cc(F)ccc2c3ccc(F)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1892-54-2,EPA1,1,-1,,Nc1ccc2ccc3ccccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+139259-95-3,CCRIS,1,-1,,CC(=O)ON(OCc1ccc(cc1)c2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+1174-72-7,VITIC,0,-1,,O(c1ccccc1)[Si](Oc2ccccc2)(Oc3ccccc3)Oc4ccccc4,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+187585-43-9,CCRIS,1,-1,,COc1ccc(cc1[N+](=O)[O-])C2=C(C(=O)c3ccccc3O2)[N+](=O)[O-],"BEUDOT,C, DE MEO,MP, DAUZONNE,D, ELIAS,R, LAGET,M, GUIRAUD,H,BALANSARD,G AND DUMENIL,G, EVALUATION OF THE MUTAGENICITY AND ANTIMUTAGENICITYOF FORTY-TWO 3-SUBSTITUTED FLAVONES IN THE AMES TEST, MUTAT. RES.417(2-3):141-153, 1998"
+1912-31-8,CCRIS,1,-1,,CCCOS(=O)(=O)C,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
+603-83-8,VITIC,1,-1,,Cc1c(N)cccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+580-17-6,EPA1,1,-1,,Nc1cnc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+58-85-5,CCRIS,0,-1,,OC(=O)CCCCC1SCC2NC(=O)NC12,"PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991"
+614-45-9,VITIC,1,-1,,CC(C)(C)OOC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+34798-80-6,EPA1,0,-1,,CC(=O)C1(CCNCC1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+38579-27-0,CCRIS,0,-1,,NCCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)O,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
+87-90-1,EPA1,0,-1,"SYMCLOSEN",ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+122367-97-9,CCRIS,0,-1,,CC1CC2C(Cc3cn(CC4CC4)c5cc(Br)cc2c35)N(C)C1,"GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992"
+14692-41-2,EPA1,1,-1,,Cn1cnc2c3cccnc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+126370-96-5,CCRIS,1,-1,,Clc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
+51787-75-8,CCRIS,1,-1,,Nc1cc(ccc1c2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-],"CHEN,SC, YEE WONG,T AND CHUNG,KT, BASE-PAIR MUTATION CAUSED BY FOURNITRO-GROUP CONTAINING AROMATIC AMINES IN SALMONELLA TYPHIMURIUM TA100, TA104,TA4001 AND TA4006, MUTAT. RES. 395(2,3):223-227, 1997"
+74-85-1,VITIC,0,-1,"ETHENE",C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+130-17-6,VITIC,1,-1,,Cc1ccc2nc(sc2c1S(=O)(=O)O)c3ccc(N)cc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M137,EPA1,1,-1,,OCN1[C@H](O)[C@@H](O)N(CO)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97851-14-4,CCRIS,1,-1,,Oc1ccc(cc1[N+](=O)[O-])c2cccc(c2)[N+](=O)[O-],"SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985"
+102000-59-9,EPA1,1,-1,,Nc1cccc(N)c1C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+113058-38-1,EPA1,1,-1,,Oc1ccc2c3ccccc3c4cc5ccccc5cc4c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106-38-7,VITIC,0,-1,,Cc1ccc(Br)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3375-84-6,CCRIS,0,-1,,CC(O)CN1CC(C)OC1=O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y90"
+8047-99-2,EPA3,1,-1,,CCNS(=O)(=O)c1ccccc1C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+85-84-7,EPA1,0,-1,,Nc1ccc2ccccc2c1N=Nc3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+612-57-7,EPA1,1,-1,,Clc1ccc2ncccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+59901-90-5,EPA3,1,-1,,CC(=O)O[C@H]([C@@H]1CO1)c2ccc3OCOc3c2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+141-32-2,EPA1,0,-1,"BUTACRYLA",CCCCOC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2921-88-2,VITIC,0,-1,"CHLORPYRI",CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2107-76-8,VITIC,0,-1,,CC1=CC(=O)Oc2cc(O)cc(O)c12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+117-02-2,CCRIS,1,-1,"DR9800045",Cc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
+122365-36-0,CCRIS,1,-1,,Nc1c2ncn(c2nc[n+]1[O-])C(c3ccccc3)(c4ccccc4)c5ccccc5,"GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993"
+1672-88-4,CCRIS,1,-1,"AKRITOIN,AKRITOINK",[O-][N+](=O)c1oc(\C=C\C=N\N2CC(=O)NC2=O)cc1,"SLAPSYTE,G, LAZUTKA,JR AND LEKEVICIUS,RK, GENOTOXIC ACTIVITY OF TWOUROANTISEPTIC NITROFURANS IN A BATTERY OF SHORT-TERM TESTS, BIOLOGIJA 2:78-82,1996"
+21229-99-2,EPA1,1,-1,,ONc1ccc(Sc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+294-93-9,EPA1,0,-1,"12CROWN4",C1COCCOCCOCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2417-77-8,EPA1,1,-1,,BrCc1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+42397-65-9,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3ccc(c4ccc1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3845-76-9,VITIC,0,-1,,CN(C)CCCNC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+23043-60-9,EPA1,1,-1,,Nc1cccc2nc3ccccc3c(N)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101043-65-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3c(ccc4ccc1c2c34)N=O,"FIFER,EK, HEFLICH,RH, DJURIC,Z, HOWARD,PC AND BELAND,FA, SYNTHESIS ANDMUTAGENICITY OF 1-NITRO-6-NITROSOPYRENE  AND 1-NITRO-8-NITROSOPYRENE, POTENTIALINTERMEDIATES IN"
+100-01-6,EPA2,1,-1,"NOANILINP",Nc1ccc(cc1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+4531-49-1,CCRIS,0,-1,,COc1ccccc1NC(=O)C(N=Nc2ccc(cc2Cl)c3ccc(N=NC(C(=O)C)C(=O)Nc4ccccc4OC)c(Cl)c3)C(=O)C,"ZHOU,Y, YOU,X AND YE,X, MUTAGENICITY OF BENZIDINES AND THEIR CONGENERDERIVATIVE DYES, HUANJING KEXUE 8(2):31-34, 1987"
+541-73-1,VITIC,0,-1,,Clc1cccc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+18868-66-1,EPA1,0,-1,,CCc1c2ccccc2cc3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60687-93-6,CCRIS,0,-1,,CC(=O)NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(=O)O)c(C(=O)O)c4C(=O)c3c2O,"BANERJEE,TS, BHAUMIK,G, YU,CL, SWAMINATHAN,B, GIRI,AK, SRIVASTAVA,SAND BHATTACHARJEE,SB, EVALUATION OF THE GENOTOXICITY OF LAC DYE, FOOD CHEM.TOXICOL. 22(8):677-679, 1984"
+2373-98-0,VITIC,1,-1,,Nc1ccc(cc1O)c2ccc(N)c(O)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+33301-41-6,VITIC,1,-1,,CS(=O)(=O)OC1CN(C1)C(c2ccccc2)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+60-23-1,EPA1,0,-1,"CYSTEAMIN,MERCAPHCL",NCCS,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+35077-51-1,EPA1,0,-1,,CN(C(=O)C)c1ccc(cc1)N=Nc2ccc(cc2)N(C)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+299-11-6,EPA1,1,-1,"MEPHENAZI",C[n+]1c2ccccc2nc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5275-46-7,EPA1,1,-1,,CC(C)(N=O)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111-49-9,CCRIS,0,-1,,C1CCCNCC1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+591-17-3,VITIC,0,-1,,Cc1cccc(Br)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+120-32-1,VITIC,0,-1,"CLOROFENE,MEDOL",Oc1ccc(Cl)cc1Cc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+104-94-9,VITIC,1,-1,,COc1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M122,EPA1,1,-1,,CCOP(=O)(OCC)[C@@H](C)NC(=O)N(CCCl)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3062-57-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2[nH]c3c(cccc3c2c1)[N+](=O)[O-],"HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993"
+NOCAS_M440,EPA1,0,-1,,C[C@@H](O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+139953-77-8,EPA1,1,-1,,OC(=O)c1ccc(\C=N\n2nnc3c4ccccc4nc3c2O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95-19-2,VITIC,0,-1,,CCCCCCCCCCCCCCCCCC1=NCCN1CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2243-47-2,EPA1,1,-1,,Nc1cccc(c1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+495-18-1,VITIC,1,-1,"BENZHYDRO",ONC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+140-31-8,EPA1,0,-1,,NCCN1CCNCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1204-68-8,EPA1,0,-1,,Cc1ccc(cc1)N(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+132172-58-8,CCRIS,1,-1,,OC1C=Cc2c(C1O)c3ccccc3c4cc5ccccc5cc24,"KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990"
+146724-32-5,CCRIS,0,-1,,COC(=O)c1cc2ccc3cccnc3c2[nH]1,"FERLIN,MG, CHIARELOTTO,G, BACCICHETTI,F, CARLASSARE,F, TONIOLO,L ANDBORDIN,F, 2-SUBSTITUTED 1H-PYRROLO[3,2-H]QUINOLINE DERIVATIVES: SYNTHESIS ANDASPECTS OF THEIR BIOLOGICAL ACTIVITY, FARMACO 47(12):1513-1528, 1992"
+120812-46-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3cccc4c5CCCCc5c1c2c34,"FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989"
+608-93-5,VITIC,0,-1,"PENTACLBE",Clc1cc(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+965-52-6,CCRIS,1,-1,,Oc1ccc(cc1)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-],"DAYAN,J, DEGUINGAND,S AND TRUZMAN,C, STUDY OF THE MUTAGENIC ACTIVITYOF 6 HEPATOTOXIC PHARMACEUTICAL DRUGS IN THE SALMONELLA TYPHIMURIUM MICROSOMETEST, AND THE HGPRT AND SODIUM-POTASSIUM ATPASE SYSTEM IN CULTURED MAMMALIANCELLS, MUTAT. RES. 157(1):1-12, 1985"
+138805-32-0,CCRIS,0,-1,,CC(=O)Nc1ccc(C)c(c1)N=[N+]([O-])c2cc(NC(=O)C)ccc2C,"SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINITROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991"
+315-22-0,EPA1,0,-1,,C[C@H]1C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+135673-14-2,CCRIS,1,-1,,CC(=O)Nc1ccc(Oc2ccc(cc2)N=O)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
+302-70-5,EPA1,1,-1,"CHLNOXHCL,MECLAMIOX",C[N+]([O-])(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+136-85-6,EPA1,0,-1,,Cc1ccc2[nH]nnc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+185376-54-9,CCRIS,1,-1,,Cc1c(NO)cc(NO)cc1[N+](=O)[O-],"PADDA,RS WANG,CY HUGHES,JB AND BENNETT,GN, MUTAGENICITY OFTRINITROTOLUENE AND METABOLITES FORMED DURING ANAEROBIC DEGRADATION BYCLOSTRIDIUM ACETOBUTYLICUM ATCC 824, ENVIRON. TOXICOL. CHEM. 19(12):2871-2875,2000"
+143603-81-0,CCRIS,0,-1,,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3ccc(C)cc3,"LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICOL. 10(3):151-154,1993"
+71382-49-5,CCRIS,1,-1,,N1C2C1c3cc4c(ccc5ccccc45)cc3c6ccccc26,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+19190-80-8,CCRIS,1,-1,,COC(=O)C1OC1c2ccccc2,"RIETVELD,EC, VAN GASTEL,FJC, SEUTTER-BERLAGE,F AND ZWANENBURG,B,GLUTATHIONE CONJUGATION AND BACTERIAL MUTAGENICITY OF RACEMIC ANDENANTIOMERICALLY PURE CIS- AND TRANS- METHYL EPOXYCINNAMATES, ARCH. TOXICOL.61(5):366-372, 1988"
+98-94-2,VITIC,0,-1,,CN(C)C1CCCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+42308-20-3,CCRIS,1,-1,,CC(Br)C(=O)Nc1ccccc1,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+96687-77-3,CCRIS,0,-1,"SA-687",OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N2C(CSC2c3ccccc3O)C(=O)O)c4ccccc4O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON(2R,4R)-2-(O-HYDROXYPHENYL)-3-(3-MERCAPTOPROPIONYL)-4-THIAZOLIDINECARBOXYLICACID (SA 446), IYAKUHIN KENKYU 17(1):43-50, 1986"
+NOCAS_M314,EPA1,0,-1,,CN1C[C@@H](C=C2[C@@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@@]5(C)O[C@]6(O)[C@H]7CCCN7C(=O)[C@@H](Cc8ccccc8)N6C5=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+607-57-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(Cc3ccccc23)c1,"WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION"
+34834-67-8,CCRIS,0,-1,,CN1C(CC(O)C1=O)c2cccnc2,"DOOLITTLE,DJ, WINEGAR,R, LEE,CK, CALDWELL,WS, HAYES,AW ANDDEBETHIZY,JD, THE GENOTOXIC POTENTIAL OF NICOTINE AND ITS MAJOR METABOLITES,MUTAT. RES. 344(3,4):95-102, 1995"
+19337-19-0,CCRIS,0,-1,,CC(=O)Nc1ccc(cc1)C(=O)\C=C\c2ccccc2,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+892-21-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3ccccc3c4cccc1c24,"WATANABE,T, TAKASHIMA,M, KASAI,T AND HIRAYAMA,T, COMPARISON OF THEMUTATIONAL SPECIFICITY INDUCED BY ENVIRONMENTAL GENOTOXIN NITRATED POLYCYCLICAROMATIC HYDROCARBONS IN SALMONELLA TYPHIMURIUM HIS GENES, MUTAT. RES.394(1-3):103-112, 1997"
+111-84-2,VITIC,0,-1,"NONANE",CCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+128531-59-9,CCRIS,0,-1,,CCN(CC)C(=S)SSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,"LEE,BH, LEE,S, KIM,YS, BERTRAM,B AND WIESSLER,M, MIXED DISULFIDES FROMDISULFIRAM INHIBIT THE BENZO[A]PYRENE INDUCED MUTAGENESIS, MUTAT. RES.371(3-4):215-220, 1996"
+603-50-9,VITIC,0,-1,"BISACODYL",CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5850-89-5,CCRIS,0,-1,,Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(c1)S(=O)(=O)O,"MIYAGOSHI,M, HAYAKAWA,Y, NAGATA,M AND NAGAYAMA,T, ANALYSIS OF THESUBSIDIARY DYES OF LITHOL RUBINE B AND THEIR MUTAGENICITIES, EISEI KAGAKU36(2):133-138, 1990"
+104499-47-0,CCRIS,0,-1,,CNCCN(Cc1ccc(OC)cc1)c2ccccn2,"HANSEN,EB, CERNIGLIA,CE, KORFMACHER,WA, MILLER,DW AND HEFLICH,RH,MICROBIAL TRANSFORMATION OF THE ANTIHISTAMINE PYRILAMINE MALEATE. FORMATION OFPOTENTIAL MAMMALIAN METABOLITES, DRUG METAB. DISPOS. 15(1):97:106,1987"
+139953-95-0,CCRIS,1,-1,,CCCO\C=C\C=C\C=C\C=C\C=C\CC,"VERTEGAAL,LBJ, VOOGD,CE, MOHN,GR AND VAN DER GEN,A, FURTHER STUDIES ONTHE MUTAGENIC ACTIVITY OF FECAPENTAENE-12 ANALOGS AND CONCLUSIONS ABOUT THEIRMOLECULAR MODE OF ACTION, MUTAT. RES. 281(2):93-98, 1992"
+13551-87-6,EPA3,1,-1,,COC[C@H](O)Cn1ccnc1[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+3648-20-2,VITIC,0,-1,,CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+89300-15-2,CCRIS,1,-1,,CC\C=C\C=C\C=C\C=C\C=C\OCC(O)CO,"GOVINDAN,SV, KINGSTON,DGI, GUNATILAKA,AAL, VAN TASSELL,RL, WILKINS,TD,DE WIT,PP, VAN DER STEEG,M AND VAN DER GEN,A, SYNTHESIS AND BIOLOGICAL ACTIVITYOF ANALOGS OF FECAPENTAENE-12, J. NAT. PROD. 50(1):75-83, 1987"
+5166-35-8,CCRIS,1,-1,,CC(Cl)C(=C)C,"WAALKES,MP, KOVATCH,R AND REHM,S, EFFECT OF CHRONIC DIETARY ZINCDEFICIENCY ON CADMIUM TOXICITY AND CARCINOGENESIS IN THE MALE WISTAR [HSD:(WI)BR] RAT TOXICOL. APPL. PHARMACOL. 108:448-456, 1991 & EDER,E, NEUDECKER,T,LUTZ,D AND HENSCHLER,D, CORRELATION OF ALKYLATING AND MUTAGENIC ACTIVITIES OFALLYL AND ALLYLIC COMPOUNDS: STANDARD OF ALKYLATION TEST VS. KINETICINVESTIGATION, CHEM. BIOL. INTERACT. 38:303-315, 1982"
+523-61-5,CCRIS,0,-1,,COc1c(C(=O)O)c(O)nc2ccccc12,"KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999"
+60-13-9,CCRIS,0,-1,"AMPHETAMI,AMPHETASP,AMPHETAMP,AMPHETAMS,DEXAMPHTA,LEVAMPSUC",CC(N)Cc1ccccc1,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,SALMONELLA MUTAGENICITY TESTS: III. RESULTS FROM THE TESTING OF 255 CHEMICALS,ENVIRON. MOL. MUTAGEN. 9(SUPPL.9):1-110, 1987"
+108-30-5,VITIC,0,-1,"GAN-119,MVE-1,SUCCINICA",O=C1CCC(=O)O1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+495-48-7,EPA3,1,-1,"AZOXYBENZ",[O-][N+](=Nc1ccccc1)c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+69245-38-1,EPA1,1,-1,,CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=CC4=N)O)[C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)ccc(O)c7C(=O)c6cc5[C@H]1C(=O)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97461-41-1,CCRIS,1,-1,,CC(C)(C)CNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+90-12-0,VITIC,0,-1,,Cc1cccc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3411-58-3,CCRIS,1,-1,"CYSTEINET",CCOC(=O)C(N)CS,"STARK,AA, ARAD,A, SISKINDOVICH,S, PAGANO,DA AND ZEIGER,E, EFFECT OF PHON MUTAGENESIS BY THIOLS IN SALMONELLA TYPHIMURIUM TA102, MUTAT. RES.224(1):89-94, 1989"
+53737-95-4,EPA3,1,-1,,O1C=C[C@H]2[C@@H]1Oc3ccccc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+50-29-3,VITIC,0,-1,"DDT",Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+53478-38-9,EPA1,1,-1,"AMSA",CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+62-56-6,VITIC,0,-1,"THIOUREA",NC(=S)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+95-83-0,VITIC,1,-1,,Nc1ccc(Cl)cc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+77784-22-6,EPA1,1,-1,"DR0015287",COc1ccc2c(cc3N(C)CCc4cc5OCOc5c2c34)c1OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+23077-88-5,CCRIS,0,-1,,OCCOc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(OCCO)c(OCCO)c3)O,"MARZIN,D, VO PHI,H, OLIVIER,P AND SAUZIERES,J, STUDY OF MUTAGENICACTIVITY OF TROXERUTIN, A FLAVONOID DERIVATIVE, TOXICOL. LETT. 35(2-3):297-305,1987"
+10125-76-5,EPA1,1,-1,,O=Nc1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+102-70-5,VITIC,0,-1,,C=CCN(CC=C)CC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+79-36-7,VITIC,1,-1,,ClC(Cl)C(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3722-54-1,EPA1,1,-1,,COc1ccc2Oc3cc(OC)cc(OC)c3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1122-62-9,VITIC,0,-1,,CC(=O)c1ccccn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+139259-98-6,CCRIS,1,-1,,CC(=O)ON(OCc1ccc(cc1)[N+](=O)[O-])C(=O)c2ccccc2,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+8062-14-4,EPA3,1,-1,,Nc1cc(N)c(cc1N=Nc2ccc(cc2)S(=O)(=O)N)N=Nc3ccc(cc3)S(=O)(=O)N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+84506-41-2,CCRIS,1,-1,,COC(=O)C(C)CN=N#N,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
+66842-41-9,EPA3,1,-1,,C1O[C@@H]1c2cc3c4ccccc4ccc3c5ccccc25,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+100-75-4,VITIC,1,-1,,O=NN1CCCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+83473-93-2,CCRIS,0,-1,"SA-738",CSCCC(=O)N1C(CSC1c2ccccc2O)C(=O)O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON(2R,4R)-2-(O-HYDROXYPHENYL)-3-(3-MERCAPTOPROPIONYL)-4-THIAZOLIDINECARBOXYLICACID (SA 446), IYAKUHIN KENKYU 17(1):43-50, 1986"
+101688-02-2,CCRIS,1,-1,,[O-][N+](=O)c1oc2ccc3cc(ccc3c2c1)N(CCCl)CCCl,"CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES.280(1):9-15, 1992"
+138331-98-3,CCRIS,1,-1,,OC1OC(CN=N#N)C(O)C(O)C1O,"JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIMILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991"
+26675-46-7,EPA2,0,-1,"ISOFLURAN",FC(F)OC(Cl)C(F)(F)F,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+121-57-3,VITIC,0,-1,"CERANIL,SULFANIFE,SULFANILT,SULFANALU,SUNILATEZ",Nc1ccc(cc1)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+155164-60-6,CCRIS,0,-1,,ClC1=C(Cl)C(=O)N(N=C1)S(=O)(=O)c2ccc(Cl)cc2,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
+104-40-5,EPA1,0,-1,,CCCCCCCCCc1ccc(O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+37597-20-9,CCRIS,1,-1,,COc1cc2CCN(Cc2cc1OC)N=O,"SENG,D, MCCONNELL,B AND MOWER,HF, SYNTHESIS, CHARACTERIZATION ANDMUTAGENICITY OF 2-NITROSO-6,7-DIMETHOXYTETRAHYDROISOQUINOLINE, CANCER LETT.49(1):1-7, 1990"
+6379-69-7,CCRIS,0,-1,,C\C=C\C(=O)OC1CC2OC3C=C(C)C(=O)CC3(C)C1(C)C24CO4,"HENGSTLER,JG, LOEFFLER,S, SCHAEFER,M, GLATT,HR, FUCHS,J, FLESCH,P ANDOESCH,F, DNA STRAND BREAK INDUCTION, MUTAGENICITY, AND CYTOTOXICITY OF THEMYCOTOXINS 11BETA-HYDROXY-7-DEOXYROSENONOLACTONE, ROSENONOLACTONE, ANDTRICHOTHECIN, MYCOTOXIN RES. 8(2):77-83, 1992"
+52101-49-2,CCRIS,1,-1,,CC(=O)c1oc(c(c2ccccc2)c1c3ccccc3)[N+](=O)[O-],"ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986"
+599-07-5,CCRIS,0,-1,,CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(=O)O)C2C1)C(=O)O,"CZECZOT,H, RAHDEN-STARON,I, OLESZEK,W AND JURZYSTA,M, LACK OFMUTAGENIC ACTIVITY OF SAPONINS IN THE AMES TEST, ACTA BIOCHIM. POL. 40(1):74-76,1993"
+491-64-5,EPA1,1,-1,,COc1ccc2Oc3cc(O)cc(O)c3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+130-80-3,CCRIS,0,-1,"DIETHYLSD",CCC(=O)Oc1ccc(cc1)\C(=C(/CC)\c2ccc(OC(=O)CC)cc2)\CC,"INGEROWSKI,GH, SCHEUTWINKEL-REICH,M AND STAN,HJ, MUTAGENICITY STUDIESON VETERINARY ANABOLIC DRUGS WITH THE SALMONELLA/MICROSOME TEST, MUTAT. RES.91(2):93-98, 1981"
+710-25-8,EPA1,1,-1,,NC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+124858-35-1,CCRIS,0,-1,"OPC-7251",CC1CCc2c(N3CCC(O)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O,"AWOGI,T, ITOH,T, SHIBAHARA,T, KANEKO,E AND TSUSHIMOTO,G, GENOTOXICITYSTUDIES OF(+/-)-9-FLUORO-6,7-DIHYDRO-8-(4-HYDROXY-1-PIPERIDYL)-5-METHYL-1-OXO-1H,5H-BENZO[I,J]QUINOLIZINE-2-CARBOXYLIC ACID (OPC-7251), A SYNTHETIC ANTIBACTERIALAGENT, IYAKUHIN KENKYU 21(4):626-635, 1990"
+111-02-4,EPA3,0,-1,,CC(=CCC\C(=C/CC\C(=C/CC\C=C(\C)/CC\C=C(\C)/CCC=C(C)C)\C)\C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+58-15-1,EPA3,1,-1,"ALLOPYRAB,AMINOPHEN,AMINOPASC,AMINOPHBU,AMINOPCIT,AMINOPHEC,AMINOPGEN,AMINOPGLU,AMINOPGUA,AMINOPHYD,AMPHYDSUL,AMINOPIBU,AMINOPLAC,AMINOPOXO,AMINOPPAC,AMINOPSAL,AMINOSBEN,AMINOPTHI,AMINOPHVA,CAUSYTH",CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+96-29-7,EPA3,1,-1,,CC\C(=N/O)\C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+136-95-8,VITIC,0,-1,,Nc1nc2ccccc2s1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4813-50-7,CCRIS,1,-1,,CCCCOO,"BALL,JC, YOUNG,WC, WALLINGTON,TJ AND JAPAR,SM, MUTAGENIC PROPERTIES OFA SERIES OF ALKYL HYDROPEROXIDES, ENVIRON. SCI. TECHNOL. 26(2):397-399,1992"
+24777-14-8,EPA1,1,-1,,COc1cc(ccc1O)c2nc(c3ccccc3)c([nH]2)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+396-01-0,VITIC,0,-1,"TRIAMTERE,TRIAMTHCL",Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+585-08-0,CCRIS,1,-1,,O1C2C1c3ccccc3c4ccccc24,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+NOCAS_M94,EPA1,1,-1,,C[C@@H]1[C@H](O)CCC2=CC(=O)[C@]3(O[C@H]3[C@@]12C)[C@H]4O[C@H]4CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+89415-69-0,EPA1,1,-1,,BrCCOC(=O)C(=O)OCCBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+30461-65-5,EPA1,1,-1,,Oc1cccc2Oc3c4[C@@H]5C=CO[C@H]5Oc4cc(O)c3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+48134-75-4,EPA1,0,-1,"MPP",C[n+]1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+118-79-6,VITIC,0,-1,"BITRIBROM,TRIBRPHEN",Oc1c(Br)cc(Br)cc1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+73536-69-3,EPA1,0,-1,,COC(=O)c1cc(OC)c2OCOc2c1c3c4OCOc4c(OC)cc3C(=O)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+150446-00-7,CCRIS,1,-1,,Cc1c(\C=N\OCc2cccc(c2)[N+](=O)[O-])c3cc(ccc3n1Cc4ccccc4)[N+](=O)[O-],"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
+4514-19-6,EPA1,1,-1,,Cc1cc2c3ccccc3cc4ccc5cccc1c5c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+280-57-9,EPA1,0,-1,"DR9503295",C1CN2CCN1CC2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+458-37-7,EPA1,0,-1,"CURCUMIN",COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7576-88-7,EPA1,1,-1,,Cc1nc2ccc(N)cc2nc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M376,EPA1,0,-1,,Cl[C@H]1C=C[C@@H]2[C@@H]1[C@@]3(Cl)C(=C(Cl)[C@]2(Cl)C3(Cl)Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106532-77-8,CCRIS,1,-1,,[O-][N+](=O)c1cccc(c1)C(=O)\N=C\2/SN(C(=O)c3cccc(c3)[N+](=O)[O-])c4ccc(cc24)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+532-82-1,VITIC,1,-1,"CHRYSOIDI,CHRYSODCI,CHRYSOIHI,CHRYSOTCY",Nc1ccc(N=Nc2ccccc2)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M326,EPA1,0,-1,,C[C@@H](O)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+40809-41-4,CCRIS,0,-1,,CCC(CCCC(=O)O)COC(=O)c1ccccc1C(=O)O,"DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991"
+2148-31-4,CCRIS,1,-1,,CC(=O)NC(CS\C(=C\Cl)\Cl)C(=O)O,"VAMVAKAS,S, DEKANT,W, BERTHOLD,K, SCHMIDT,S, WILD,D AND HENSCHLER,D,ENZYMATIC TRANSFORMATION OF MERCAPTURIC ACIDS DERIVED FROM HALOGENATED ALKENESTO REACTIVE AND MUTAGENIC INTERMEDIATES, BIOCHEM. PHARMACOL. 36(17):2741-2748,1987"
+106-63-8,VITIC,0,-1,,CC(C)COC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+345667-60-9,CCRIS,1,-1,,CCc1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,"LUDOLPH,B KLEIN,M ERDINGER,L AND BOCHE,G, THE EFFECTS OF 4'-ALKYLSUBSTITUENTS ON THE MUTAGENIC ACTIVITY OF 4-AMINO- AND 4-NITROSTILBENES INSALMONELLA TYPHIMURIUM, MUTAT. RES. 491(1-2):195-209, 2001"
+606-22-4,CCRIS,1,-1,,Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+75-99-0,EPA1,0,-1,"DALAPON",CC(Cl)(Cl)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+133-07-3,EPA1,1,-1,"FOLPET",ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+147-24-0,VITIC,0,-1,"BIETANAUT,DIMENHYDR,DIPHENHYD,DIPHENACF,DIPHENHYA,DIPHENCAR,DIPHENHCI,DIPHHYHCL,DIPHENHLS,DIPHENHSA",CN(C)CCOC(c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+219-08-9,EPA3,1,-1,,C1C=Cc2c1ccc3c2ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+16430-32-3,EPA1,1,-1,,CC(=O)OCc1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3121-61-7,VITIC,0,-1,,COCCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+35282-68-9,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccccc2CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107-18-6,VITIC,0,-1,"ALLYALCO",OCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4901-51-3,VITIC,0,-1,,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+121-60-8,CCRIS,0,-1,,CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+84434-42-4,EPA1,1,-1,,Cc1c(N)ccc(N=Nc2ccccc2)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111-24-0,CCRIS,1,-1,,BrCCCCCBr,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+75-04-7,VITIC,0,-1,"ETHYLAMIN,JM-64",CCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+107-07-3,VITIC,1,-1,"CLETHANO2",OCCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+112-53-8,EPA1,0,-1,"DODECANOL",CCCCCCCCCCCCO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1785-51-9,EPA1,1,-1,,O=C1C=Cc2ccc3C(=O)C=Cc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+149418-41-7,CCRIS,1,-1,,BrC1=C(Br)C(=O)OC1,"LALONDE,RT AND LEO,HR, INTERACTIVE CHLORINE-BY-BROMINE ANDHYDROGEN-BY-HYDROXYL GROUP REPLACEMENT EFFECTS IN 2(5H)-FURANONE MUTAGENICITY,CHEM. RES. TOXICOL. 7(6):779-783, 1994"
+634-93-5,VITIC,0,-1,,Nc1c(Cl)cc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+191-30-0,EPA1,1,-1,,c1ccc2c(c1)cc3ccc4cccc5c6ccccc6c2c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-96-3,VITIC,0,-1,,CC(C)CNCC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+88741-67-7,EPA1,1,-1,,COc1ccc2C(=O)c3c(O)c(OC)cc4ccnc(c2c1)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+61-82-5,EPA1,0,-1,"AMITROLE",Nc1nc[nH]n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+25413-02-9,CCRIS,1,-1,,CCOC(=O)CNC(=O)C(C)Br,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+145531-22-2,CCRIS,1,-1,,NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4ccc(cc24)N=N#N)N=N#N)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
+74367-78-5,CCRIS,1,-1,,[O-][N+](=O)c1cc(CCl)cc(c1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+NOCAS_M188,EPA1,1,-1,,C[C@@H](O)[C@H](NC(=O)[C@H](C)[C@H](O)[C@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCN[C@H](C)c7ccccc7,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7756-96-9,VITIC,0,-1,,CCCCOC(=O)c1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+16354-50-0,EPA1,0,-1,,CCc1c2ccccc2c(C)c3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+93673-32-6,CCRIS,1,-1,,C1C2=C3C=CC=CC3=CC4=C5OC5=C(C24)c6ccccc16,"BARTCZAK,AW, SANGAIAH,R, BALL,LM, WARREN,SH AND GOLD,A, SYNTHESIS ANDBACTERIAL MUTAGENICITY OF THE CYCLOPENTA OXIDES OF THE FOUR CYCLOPENTA-FUSEDISOMERS OF BENZANTHRACENE, MUTAGENESIS 2(2):101-105, 1987"
+2998-23-4,EPA1,0,-1,,CCCCCOC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+926-06-7,EPA1,1,-1,,CC(C)OS(=O)(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2422-79-9,EPA1,1,-1,,Cc1c2ccccc2cc3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+86853-97-6,EPA1,1,-1,,O=C1c2ccc3ccccc3c2c4c1ccc5ccccc45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+59405-31-1,CCRIS,0,-1,,OS(=O)(=O)CNc1ccc(cc1)N=Nc2cccnc2,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
+477-73-6,EPA1,1,-1,"SAFRANINO",Cc1cc2nc3cc(C)c(N)cc3[n+](c4ccccc4)c2cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+69-09-0,VITIC,0,-1,"CHLORPROM,CHLPROHIB,CHLOPRHCL,CHLORPMAL",CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M393,EPA1,0,-1,,COC(=C1[C@@H](C(=C(COC(=O)N)N=C1C)C(=O)OC(C)C)c2cccc(Cl)c2Cl)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16238-56-5,VITIC,1,-1,,Cc1c2ccccc2c(CBr)c3ccc4ccccc4c13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+61788-44-1,CCRIS,0,-1,,C(=C\c1cccc(\C=C\c2ccccc2)c1)/c3ccccc3,"YAMAGUCHI,T, YAMAUCHI,A, YAMAZAKI,H AND KAKIUCHI,Y, MUTAGENICITY OFRUBBER ADDITIVES IN TIRE, EISEI KAGAKU 37(1):6-13, 1991"
+17024-19-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3ccccc3c2c1,"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+96287-03-5,EPA1,1,-1,,Cc1cccn2c1nc3c(C)c(N)cnc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+71422-67-8,EPA1,0,-1,"CGA112913",Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c(Cl)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M419,EPA1,0,-1,,CCCCCCCCCCCCOC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+114414-79-8,CCRIS,1,-1,,CC1C2C(=Nc3ccccc23)N(C)c4ccccc14,"RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994"
+3697-24-3,EPA1,1,-1,,Cc1cc2ccccc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+844-26-8,EPA1,1,-1,"BITHIONOL",Oc1c(Cl)cc(Cl)cc1S(=O)c2cc(Cl)cc(Cl)c2O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14160-38-4,EPA1,1,-1,,CC(C)(C)C1=CC(=O)C=C(C1=O)C2=CC(=O)C=C(C2=O)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2444-36-2,EPA1,0,-1,,OC(=O)Cc1ccccc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+26266-68-2,VITIC,0,-1,,CCC(CCC=C)C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1698-60-8,VITIC,0,-1,,NC1=C(Cl)C(=O)N(N=C1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+20830-81-3,CCRIS,1,-1,,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+67464-46-4,CCRIS,1,-1,,N1C2C1c3ccccc3c4ccccc24,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+NOCAS_M125,EPA1,1,-1,,O1[C@@H]2[C@H]1c3c4ccccc4cc5c6ccccc6cc2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60-93-5,EPA1,0,-1,"BENZYLPQU,QUININE,QUININCS3,QUININASP,QUININCIN,QUININEHI,QUININFOR,QUININGEN,QUININGLP,QUININGSA,QUININHBR,QUININHCL,QUININOXC,QUININSAL,QUINSALSA,QUININSMA,QUININIBI,QUININSUL",COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91687-67-1,CCRIS,1,-1,,CC(Br)C(=O)NCc1ccc(Cl)cc1,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+70955-02-1,CCRIS,0,-1,,NNC(=O)CNc1ccc2ccccc2c1,"RAMAMURTHY,B, PAI,SB AND RAMAKRISHNAN,T, EVALUATION OF MUTAGENICITY OFTHE ANTITUBERCULAR NAPHTHYLGLYCINE HYDRAZIDES IN SALMONELLA TYPHIMURIUM, J.BIOSCI. 9(1-2):47-52, 1985"
+138542-40-2,CCRIS,1,-1,,[O-][N+](=O)c1cc2ccc3cc4ccccc4c5ccc(c1)c2c35,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
+105427-01-8,CCRIS,1,-1,,CC1(CO1)C(=O)Nc2ccccc2,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+66-22-8,EPA2,0,-1,"URACIL",Oc1ccnc(O)n1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+162050-11-5,CCRIS,0,-1,,COC(=O)C1O\C(=N/O)\C(=C1Cl)Cl,"HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995"
+97546-74-2,CCRIS,0,-1,,CC1(C)CC(C(=O)NC(CO)C(O)CO)C(C)(C)[N+]1=O,"SOSNOVSKY,G, A CRITICAL EVALUATION OF THE PRESENT STATUS OF TOXICITYOF AMINOXYL RADICALS, J. PHARM. SCI. 81(6):496-499, 1992"
+88492-34-6,CCRIS,1,-1,,Nc1ncnc2c1ncn2CC(O)CN=N#N,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
+17528-53-9,EPA1,1,-1,,OC(=O)COc1ccc(cc1)N(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+103616-17-7,CCRIS,0,-1,,OC(=O)C1=C(O)C(=O)C=CO1,"GAVA,C, PERAZZOLO,M, ZENTILIN,L, LEVIS,AG, CORAIN,B, BOMBI,GG,PALUMBO,M AND ZATTA,P, GENOTOXIC POTENTIALITY AND DNA-BINDING PROPERTIES OFACETYLACETONE, MALTOL, AND THEIR ALUMINUM(III) ADN CHROMIUM(III) NEUTRALCOMPLEXES, TOXICOL. ENVIRON. CHEM. 22(1-4):149-57, 1989"
+602-01-7,CCRIS,1,-1,,Cc1cccc(c1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+128753-91-3,CCRIS,1,-1,,CC(=O)Oc1ccc2OC3(C)OOC3(C)c2c1,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
+107097-80-3,CCRIS,0,-1,"LOXIGLUMI",CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,"BABA,K, DAIGO,H AND SATO,Y, MUTAGENICITY STUDY ON CR1505, YAKURI TOCHIRYO 25(11):2665-2676, 1997"
+30418-53-2,EPA2,0,-1,,C=CC(=O)c1ccc2OCOc2c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+469-83-0,CCRIS,0,-1,,C[C@@]12CCc3occc3C1CC[C@@]45CC(CCC24)C(O)(CO)C5,"PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) AND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986"
+65847-03-2,EPA1,0,-1,,COc1c2ccoc2nc3c(O)c4OCOc4c(CC=C(C)C)c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+696-54-8,CCRIS,0,-1,,O\N=C\c1ccncc1,"WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996"
+33979-15-6,CCRIS,1,-1,,CC1\C=C(\C=C)/C(=O)OC2CC[N+]3(C)CC=C(COC(=O)C1(C)OC(=O)C)C23O,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
+142-84-7,VITIC,0,-1,,CCCNCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M37,EPA1,1,-1,,N[C@H](CCC(=O)N[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+33203-82-6,EPA1,1,-1,,CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109143-20-6,CCRIS,1,-1,,COc1ccc(N(CCCl)CCCl)c2cc(oc12)[N+](=O)[O-],"CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES.280(1):9-15, 1992"
+124617-85-2,CCRIS,1,-1,,CCCCCCCCON(OC(=O)C)C(=O)c1ccccc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+6795-16-0,CCRIS,0,-1,,COc1cc2OC3OCCC3c2c4Oc5cccc(O)c5C(=O)c14,"MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOME ASSAY, MUTAT. RES.173(3):217-222, 1986"
+531-85-1,VITIC,1,-1,"BENZIDINE",Nc1ccc(cc1)c2ccc(N)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+625-86-5,VITIC,0,-1,,Cc1oc(C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+16339-05-2,EPA3,1,-1,,CCCCCN(CCCC)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+98046-72-1,EPA1,1,-1,,Cc1cccn2c1nc3c(C)c(NO)cnc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+303-47-9,EPA3,0,-1,,C[C@H]1Cc2c(Cl)cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+97606-15-0,CCRIS,1,-1,,N1C2C1c3cscc3c4cscc24,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+NOCAS_M191,EPA1,1,-1,,Clc1ccc(CC[C@H]2CO2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+134959-60-7,CCRIS,0,-1,,Cc1ccc(\N=C\c2cccc3cccnc23)c(c1)C(=O)O,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+121-69-7,VITIC,0,-1,,CN(C)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+253-73-6,CCRIS,0,-1,,c1cnc2cnncc2c1,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+96-26-4,VITIC,1,-1,"DIOHACETO",OCC(=O)CO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+100-21-0,VITIC,0,-1,"TEREPHTHA",OC(=O)c1ccc(cc1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+20927-95-1,EPA1,1,-1,,[O-][N+](=O)c1ccc2oc3ccccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+553-24-2,EPA3,1,-1,"NEUTRALRE",CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+114020-51-8,CCRIS,1,-1,,COc1cccc2c1CC(c3ccc4OCOc4c23)[N+](=O)[O-],"CHAKRABARTY,SN, PAKRASHI,A AND SIDDIQUI,KAI, ARISTOLIC ACID ANANTIFERTILITY AGENT IS NON-MUTAGENIC TO BACTERIAL SYSTEM, INDIAN J. PHARMACOL.19(1):26-31, 1987"
+528-75-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc(C=O)c(c1)[N+](=O)[O-],"MORI,M, MIYAHARA,T, MOTO-O,K, FUKUKAWA,M, KOZUKA,H, MIYAGOSHI,M ANDNAGAYAMA,T, MUTAGENICITY OF URINARY METABOLITES OF 2,4-DINITROTOLUENE TOSALMONELLA TYPHIMURIUM, CHEM. PHARM. BULL. 33(10):4556-4563, 1985"
+6217-19-2,VITIC,1,-1,,CCN(CC)c1ccc(cc1)[N+]#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+121-14-2,EPA2,1,-1,,Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+1912-24-9,VITIC,0,-1,"ATRAZINE",CCNc1nc(Cl)nc(NC(C)C)n1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+162022-91-5,CCRIS,0,-1,,COc1nncc2ccncc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+NOCAS_M308,EPA1,0,-1,,N[C@@H](Cc1ccc(O)c(c1)[N+](=O)[O-])C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+69658-91-9,EPA2,0,-1,,CN(N=O)c1cccnc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+101-72-4,VITIC,0,-1,,CC(C)Nc1ccc(Nc2ccccc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+151910-75-7,CCRIS,0,-1,,OC1C=Cc2c(ccc3cc4c(cc23)C(O)C(O)c5ccccc45)C1O,"PLATT,KL AND SCHOLLMEIER,M, BISDIHYDRODIOLS, RATHER THAN DIHYDRODIOLOXIDES, ARE THE PRINCIPAL MICROSOMAL METABOLITES OF TUMORIGENICTRANS-3,4-DIHYDROXY-3,4-DIHYDRODIBENZ[A,H]ANTHRACENE,CHEM. RES. TOXICOL.7(1):89-97, 1994"
+4399-80-8,CCRIS,0,-1,,CC1(C)CC(C(=O)N)C(C)(C)N1O,"GALLEZ,B, DE MEESTER,C, DEBUYST,R, DEJEHET,F AND DUMONT,P,MUTAGENICITY OF NITROXYL COMPOUNDS: STRUCTURE-ACTIVITY RELATIONSHIPS, TOXICOL.LETT. 63(1): 35-45, 1992"
+159092-69-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(ccc3ccc(cc23)[N+](=O)[O-])c1,"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+127-90-2,CCRIS,1,-1,,ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,"MORI,Y, HASEGAWA,K, UTSUNOMIYA,A, SETSUDA,S, GOTO,S, ONODERA,S ANDMATSUSHITA,H, AMES MUTAGENICITY OF PYRETHROID PESTICIDES (TETRAMETHRIN,PERMETHRIN, EMPENTHRIN, AND ALLETHRIN) AND1,1'-OXYBIS[2,3,3,3-TETRACHLOROPROPANE] AS A SYNERGIST, KANKYO HEN'IGEN KENKYU20(1):29-33, 1998"
+1222-98-6,EPA1,1,-1,,[O-][N+](=O)c1ccc(\C=C\C(=O)c2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+194-03-6,EPA1,1,-1,,c1cc2ccc3cccc4ncc(c1)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+67411-86-3,EPA1,1,-1,,OCc1cc2ccccc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+150446-03-0,CCRIS,1,-1,,Cc1c(\C=N\OCc2ccccc2)c3cc(ccc3n1Cc4cccc(c4)[N+](=O)[O-])[N+](=O)[O-],"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
+92-06-8,EPA1,0,-1,,c1ccc(cc1)c2cccc(c2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-72-5,CCRIS,0,-1,,CCNCCN,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+130942-88-0,CCRIS,1,-1,,Cc1c2ccccc2c(COS(=O)(=O)O)c3ccccc13,"SURH,YJ, BLOMQUIST,JC,"
+113163-24-9,CCRIS,1,-1,,C1Cc2ccc3cccnc3c2C4OC14,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
+2045-52-5,VITIC,0,-1,"PHENBENZA",CN(C)CCN(Cc1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+112-92-5,VITIC,0,-1,"CETOSTEAR,STEARYLOL",CCCCCCCCCCCCCCCCCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+187585-11-1,CCRIS,1,-1,,COc1ccc(cc1N)C2=C(N)C(=O)c3ccccc3O2,"BEUDOT,C, DE MEO,MP, DAUZONNE,D, ELIAS,R, LAGET,M, GUIRAUD,H,BALANSARD,G AND DUMENIL,G, EVALUATION OF THE MUTAGENICITY AND ANTIMUTAGENICITYOF FORTY-TWO 3-SUBSTITUTED FLAVONES IN THE AMES TEST, MUTAT. RES.417(2-3):141-153, 1998"
+6807-96-1,EPA3,1,-1,,Oc1cc(O)c2C(=O)c3c(O)c4[C@@H]5C=CO[C@@H]5Oc4cc3C(=O)c2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+98499-61-7,CCRIS,0,-1,,CSCNc1ccccc1C(=O)C,"VITO,M, ESPOSITO,G, VICARI,L, LEMBO,S, IMPERATRICE,ML AND DEMARINIS,E,MUTAGENIC ACTIVITY OF CHLORODIMETHYL SULFIDE AND SOME OF ITS ANILINEDERIVATIVES, BOLL.- SOC. ITAL. BIOL. SPER. 61(6):917-923, 1985"
+531-75-9,CCRIS,0,-1,"ESCULIN",OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O,"UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984"
+117-79-3,VITIC,1,-1,"DR0038062",Nc1ccc2C(=O)c3ccccc3C(=O)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98-30-6,VITIC,0,-1,,CS(=O)(=O)c1ccc(O)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+118244-44-3,CCRIS,0,1,,CC(=CCC\C(=C\CC\C(=C\C(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)\C)\C)C,"OTSUKA,M, AJIMI,S, KAJIWARA,Y, OGURA,S, KAKIMOTO,K, INAI,T, TANAKA,HAND OHUCHIDA,A, MUTAGENICITY STUDIES OF PREDNISOLONE FARNESYLATE (PNF), J.TOXICOL. SCI. 17(3):269-281, 1992"
+27729-95-9,EPA1,1,-1,,COc1ccc(cc1)[C@H]2O[C@@H]2C(=O)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+384-22-5,VITIC,0,-1,,[O-][N+](=O)c1ccccc1C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+16650-32-1,EPA1,1,-1,,Fc1ccc(F)c2ncccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24167-40-6,EPA3,1,-1,"IA-4",CCN(CC)CCn1nc2c3ccc(Cl)cc3Sc4c(CO)ccc1c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+129665-16-3,CCRIS,1,-1,,[O-][n+]1c2ccccc2c3ccc4cccc5ccc1c3c45,"FUKUHARA,K, HAKURA,A, SERA,N, TOKIWA,H AND MIYATA,N, 1- AND 3-NITRO-6-AZABENZO[A]PYRENES AND THEIR N-OXIDES: HIGHLY MUTAGENIC NITRATED AZAARENES,CHEM. RES. TOXICOL. 5(2):149-153, 1992"
+128669-18-1,CCRIS,0,-1,,CN1C=CN(CCOCC#C)C1\C=N\O,"ORNER,G, SEEWALD,JB, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL-3-METHYL-1-(2'-PROPARGYLOXYMETHYL)IMIDAZOLIUM CHLORIDE INTHE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST, LETTERMAN ARMYINSTITUTE OF RESEARCH, LAIR-IR-381:TOXICOLOGYSER-237, JULY 1989"
+105708-73-4,CCRIS,1,-1,,CC(=O)OCc1c2cccc3ccc4cc5cccc6ccc1c(c56)c4c23,"ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTERACT. 58(3):253-275,1986"
+6795-27-3,CCRIS,1,-1,,CC(=O)N\N=C\C1=CN(O)c2ccccc2N1O,"NUNOSHIBA,T AND NISHIOKA,H, GENOTOXICITY OF QUINOXALINE 1,4-DIOXIDEDERIVATIVES IN ESCHERICHIA COLI AND SALMONELLA TYPHIMURIUM, MUTAT. RES.217(3):203-209, 1989"
+NOCAS_M153,EPA1,1,-1,,Cl[C@@H]1CN(C[C@H]1Cl)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2243-62-1,VITIC,1,-1,,Nc1cccc2c(N)cccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+14919-77-8,CCRIS,1,-1,"BENSERAZI,BENSERHCL",NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,"KITAMURA,J, MORI,H, SUGIE,S AND KAWAI,K, GENETIC TOXICITY OF SEVERALANTIHYPERTENSIVE DRUGS POSSESSING A HYDRAZINE GROUP, RES. COMMUN. CHEM. PATHOL.PHARMACOL. 49(3):415-422, 1985"
+611-23-4,EPA1,1,-1,,Cc1ccccc1N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60877-91-0,CCRIS,1,-1,,Oc1cccc(\C=N\c2snc3ccccc23)c1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+835-71-2,EPA1,0,-1,,Cc1ccc(cc1)c2oc3ccccc3n2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14204-98-9,CCRIS,0,-1,,CNc1ccc2ncccc2c1N,"GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984"
+16169-16-7,CCRIS,1,-1,,ONc1ccc(cc1)[N+](=O)[O-],"CORBETT,MD, WEI,CI AND CORBETT,BR, NITROREDUCTASE-DEPENDENTMUTAGENICITY OF P-NITROPHENYLHYDROXYLAMINE AND ITS N-ACETYL AND N-FORMYLHYDROXAMIC ACIDS, CARCINOGENESIS 6(5):727-732, 1985"
+122-80-5,VITIC,1,-1,,CC(=O)Nc1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+716-53-0,EPA1,1,-1,,Clc1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M295,EPA1,1,-1,,CCCCOC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+85-98-3,VITIC,0,-1,,CCN(C(=O)N(CC)c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+128-37-0,VITIC,0,-1,"BHT",Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+58-19-5,CCRIS,0,1,,CC1CC2(C)C(CCC3C4CCC(O)C4(C)CCC23)CC1=O,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+NOCAS_M559,EPA1,0,-1,,CC[C@@H](C)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+62573-57-3,EPA3,1,-1,,CCC(CC)c1cccc(OC(=O)N(C)N=O)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+147974-61-6,CCRIS,1,-1,,CC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)C)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
+97-18-7,VITIC,0,-1,"BITHIONO,BITIONOLA",Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+25413-64-3,EPA3,1,-1,,CCCCN(CCC)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+116169-87-0,EPA1,1,-1,,Cn1ccnc1N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+130536-37-7,CCRIS,0,-1,,O1C2C=Cc3ncccc3C12,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
+3688-79-7,EPA3,1,-1,,COc1ccc2c3ccccc3C(=O)c4cccc1c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+35945-34-7,CCRIS,1,-1,,CCN(CC)c1ccc(cc1)N=Nc2ccc(cc2C#N)[N+](=O)[O-],"ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994"
+57-92-1,CCRIS,1,-1,,CNC1C(O)C(O)C(CO)OC1OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O,"DEFLORA,S, CAMOIRANO,A, ZANACCHI,P AND BENNICELLI,C, MUTAGENICITYTESTING WITH SALMONELLA TYPHIMURIUM STRAINS TA97 AND TA102 OF 30 DNA-DAMAGINGCOMPOUNDS, NEGATIVE WITH OTHER SALMONELLA STRAINS, MUTAT. RES. 134(2-3):159-165,1984"
+26093-31-2,EPA1,0,-1,,CC1=CC(=O)Oc2cc(N)ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95331-48-9,EPA1,1,-1,,CC(=O)N(O)c1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+90243-66-6,CCRIS,0,-1,,CC1SCC(NC1=O)C(=O)NC(Cc2c[nH]cn2)C(=O)N3CCCC3C(=O)N,"IWAKURA,K, TAMURA,H, YAMASHITA,Y, KITAYAMA,E, HAMASU,Y, NAGASAWA,H,WATANABE,M AND SUMI,N, MUTAGENICITY STUDIES OF MONTIRELIN HYDRATE (NS-3), J.TOXICOL. SCI. 20(SUPPL. 2):325-334, 1995"
+3366-61-8,EPA1,1,-1,,CC(=O)Nc1ccc(cc1)c2ccc(N)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+834-28-6,VITIC,0,-1,,NC(=N)N=C(N)NCCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1155-38-0,CCRIS,1,-1,,Cc1c2C3OC3c4ccccc4c2cc5ccccc15,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+132172-57-7,CCRIS,1,-1,,OC1C=Cc2c(C1O)c3cc4ccccc4cc3c5ccccc25,"KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990"
+NOCAS_M486,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)CCCCCCCCC(=O)OC[C@H](CC)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+18024-11-8,EPA1,1,-1,,Cc1ccc(C)c2c1c3ccccc3n2C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+36099-26-0,EPA3,1,-1,,C1O[C@@H]1c2ccc(cc2)c3ccccc3,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+527-17-3,EPA1,0,-1,"DUROQUINO",CC1=C(C)C(=O)C(=C(C)C1=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106-42-3,VITIC,0,-1,"POLYXYLEN.XYLENE",Cc1ccc(C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+146-22-5,CCRIS,0,-1,"NITRAZPAM",[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1,"WAKISAKA,Y AND NISHIMOTO,Y, MUTAGENICITY STUDY ON A NEW SLEEP INDUCER,A 1H-1,2,4-TRIAZOLYLBENZOPHENONE DERIVATIVE (450191-S), AND ITS METABOLITE INBACTERIA, IYAKUHIN KENKYU 18(1):12-20, 1987"
+6325-54-8,EPA1,1,-1,,ClCc1c2ccccc2cc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+498-02-2,EPA1,0,-1,"ACETOVANI",COc1cc(ccc1O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95-87-4,VITIC,0,-1,,Cc1ccc(C)c(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13345-62-5,EPA1,1,-1,,Cc1c2ccccc2c(CCl)c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+314084-63-4,CCRIS,0,-1,,CCc1cc(cc(CC)c1N)c2ccccc2,"GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTAT. RES. 498(1-2):19-37,2001"
+121625-58-9,CCRIS,1,-1,,CC1=CC2CCCCC2c3ccccc13,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
+110044-40-1,CCRIS,0,-1,,Cc1cc2c3C4OC4C(O)C(O)c3ccc2c5ccccc15,"AMIN,S, HUIE,K, HECHT,SS AND HARVEY,RG, SYNTHESIS OF6-METHYLCHRYSENE-1,2-DIOL-3,4-EPOXIDES AND COMPARISON OF THEIR MUTAGENICITY TO5-METHYLCHRYSENE-1,2-DIOL-3,4-EPOXIDES, CARCINOGENESIS 7(12):2067-2070,1986"
+71-23-8,EPA1,0,-1,"DR9500408,PROPANOL,PROALCHCL",CCCO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2798-25-6,EPA1,1,-1,"BELLIDIFO",COc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99-09-2,VITIC,1,-1,,Nc1cccc(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+16757-81-6,EPA1,1,-1,,Cc1ccc2ccc3c4ccccc4cc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+11042-64-1,CCRIS,0,1,,COc1cc(\C=C\C(=O)OC2CCC34CC35CCC6(C)C(CCC6(C)C5CCC4C2(C)C)C(C)CCC=C(C)C)ccc1O,"TSUSHIMOTO,G, SHIBAHARA,T, AWOGI,T, KANEKO,E, SUTOU,S, YAMAMOTO,K ANDSHIRAKAWA, H, DNA-DAMAGING, MUTAGENIC, CLASTOGENIC AND CELL-CELL COMMUNICATIONINHIBITORY PROPERTIES OF GAMMA-ORYZANOL, J. TOXICOL. SCI. 16(4):191-202,1991"
+7319-59-7,CCRIS,1,-1,,CC(=O)OC1Cc2c(C)ccc3cc4c(ccc5ccccc45)c1c23,"ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTERACT. 58(3):253-275,1986"
+NOCAS_M186,EPA1,1,-1,,C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@@H](O)[C@@H](C)NC(=O)[C@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@@H](N)C(=O)N)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCCN=C(N)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+22181-94-8,EPA1,0,-1,"BUTOCIN",CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2ncnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M412,EPA1,0,-1,,CCCCCCCCCCCCCC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+70-34-8,VITIC,1,-1,"FDNB",[O-][N+](=O)c1ccc(F)c(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5381-79-3,CCRIS,1,-1,,Cn1cnc2ccc(cc12)[N+](=O)[O-],"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
+57541-73-8,EPA3,1,-1,,Br[C@H]1CCN(C[C@@H]1Br)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+67019-20-9,CCRIS,0,-1,,CCC(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+86-42-0,EPA1,0,-1,"AMODIAQUI,AMODIAHCL",CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+69686-05-1,EPA3,1,-1,,C[C@H]1O[C@@H](Oc2cc(O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+67-66-3,VITIC,0,-1,"CHLOROFOR",ClC(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+142713-63-1,CCRIS,1,-1,,COc1ccc(CNC(=O)C(C)Br)cc1,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992"
+477-30-5,CCRIS,0,-1,"DEMECOLCI,DEMECOHCL",CNC1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+118-74-1,VITIC,0,-1,"HEXACLBEN",Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+67587-52-4,CCRIS,1,-1,,OC1CN(CCO1)N=O,"HECHT,SS, N-NITROSO-2-HYDROXYMORPHOLINE, A MUTAGENIC METABOLITE OF N-NITROSODIETHANOLAMINE, CARCINOGENESIS 5(12):1745-1747, 1984"
+6943-00-6,EPA1,0,-1,,Clc1ccc(cc1)N2C(=O)CCC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+220168-45-6,CCRIS,1,-1,,Clc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+6483-86-9,EPA1,1,-1,,OS(=O)(=O)c1ccc2C(=O)c3c(cccc3[N+](=O)[O-])C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+10087-89-5,EPA1,1,-1,"ENPROMATE",O=C(NC1CCCCC1)OC(C#C)(c2ccccc2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+10387-13-0,EPA1,1,-1,,ClCc1c2ccccc2c(CCl)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55380-34-2,EPA3,1,-1,,C[C@@H]1CN(C[C@H](C)N1N=O)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+98-46-4,VITIC,0,-1,,[O-][N+](=O)c1cccc(c1)C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+111955-22-7,CCRIS,1,-1,,OC1COC(NCCc2c[nH]c3ccccc23)C(O)C1O,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
+327-97-9,EPA3,0,-1,,O[C@H]1C[C@](O)(C[C@@H](OC(=O)\C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+116-66-5,EPA1,0,-1,,Cc1c(cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+133960-22-2,CCRIS,0,-1,,COC(=O)c1oc(N(O)C(=O)C)c(c2ccccc2)c1c3ccccc3,"SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991"
+NOCAS_M235,EPA1,1,-1,,O[C@H]1CO[C@H]([C@H](O)[C@@H]1O)N(N=O)c2ccc(cc2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+484-78-6,CCRIS,0,-1,"HOKYNURE3",NC(CC(=O)c1cccc(O)c1N)C(=O)O,"HASHIZUME,T, SANTO,H, TSUJISAWA,H, KOSAKA,K, OZAWA,T, YAMASHITA,M ANDKINAE,N,MUTAGENIC ACTIVITIES OF TRYPTOPHAN METABOLITES BEFORE AND AFTER NITRITETREATMENT, FOOD CHEM. TOXICOL. 29(12):839-844, 1991"
+50-00-0,VITIC,1,-1,"FORMALDEH",C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+56222-35-6,EPA3,1,-1,,O[C@@H]1CCN(C1)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+132-27-4,EPA2,0,-1,"PHPHENOL,LYSOVET",Oc1ccccc1c2ccccc2,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+18172-33-3,GENETOX,1,-1,,CC(=O)C1=C(O)C2C3C(Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O,"MUTAT RES 25:187-196,1974"
+107673-65-4,EPA1,1,-1,,[O-][N+](=O)C1=Cc2c3c1cccc3cc4ccc5ccccc5c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24930-41-4,CCRIS,1,-1,,c1ccc2c(c1)nc3ccc4cccc5ccc2c3c45,"FUKUHARA,K, HAKURA,A, SERA,N, TOKIWA,H AND MIYATA,N, 1- AND 3-NITRO-6-AZABENZO[A]PYRENES AND THEIR N-OXIDES: HIGHLY MUTAGENIC NITRATED AZAARENES,CHEM. RES. TOXICOL. 5(2):149-153, 1992"
+52021-61-1,EPA3,1,-1,,CC(=O)OCC[C@@H](C=O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+146795-26-8,CCRIS,1,-1,,COc1ccc(NC(=O)c2csc(c2)[N+](=O)[O-])cc1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+116-31-4,EPA3,1,-1,,C\C(=C\C=O)\C=C/C=C(/C)\C=C/C1=C(C)CCCC1(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+115655-93-1,CCRIS,1,-1,,CC(=CCC[C@@](C)(O)[C@H]1CCC=CC1=O)C,"COMPADRE,CM, HUSSAIN,RA, LOPEZ DE COMPADRE,RL, PEZZUTO,JM ANDKINGHORN,AD, POTENTIAL SWEETENING AGENTS OF PLANT ORIGIN. 14. ANALYSIS OFSTRUCTURAL FEATURES RESPONSIBLE FOR THE SWEETNESS OF THE SESQUITERPENE,HERNANDULCIN, EXPERIENTIA 44(5):447-449, 1988"
+43047-59-2,EPA3,1,-1,,CCN(CC)CCn1nc2ccc(CO)c3c4ccc(Cl)cc4Sc1c23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+94-45-1,VITIC,1,-1,,CCOc1ccc2nc(N)sc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1260-17-9,EPA3,1,-1,,Cc1c(C(=O)O)c(O)cc2C(=O)c3c(O)c(O)c([C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)c3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+1918-00-9,EPA1,0,-1,"DICAMBA",COc1c(Cl)ccc(Cl)c1C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56980-94-0,CCRIS,0,-1,,CC(=O)c1cc(N)ccc1OCC(O)CNC(C)(C)C,"IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITIES OF CELIPROLOL, OYO YAKURI38(4):305-312, 1989"
+16423-68-0,EPA1,0,-1,,Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C24OC(=O)c5ccccc45)c1I,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1468-95-7,EPA1,1,-1,,OCc1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75-75-2,EPA1,0,-1,,CS(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2050-92-2,VITIC,0,-1,,CCCCCNCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+146-56-5,EPA1,0,-1,"FLUPHENAZ,FLUPHEHCL,FLUPHEMAL",OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+23043-62-1,EPA1,1,-1,,Nc1ccc2nc3ccccc3c(N)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7790-98-9,VITIC,0,-1,,[O-]Cl(=O)(=O)=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98-55-5,CCRIS,0,-1,"TERPINEOA",CC1=CCC(CC1)C(C)(C)O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
+2226-96-2,EPA1,1,-1,,CC1(C)CC(O)CC(C)(C)N1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+126370-99-8,CCRIS,1,-1,,COc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
+154-41-6,VITIC,0,-1,"NORPSEPHE",C[C@@H](N)[C@@H](O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+106-23-0,CCRIS,0,-1,"CITRONEAL",CC(CCC=C(C)C)CC=O,"GOMES-CARNEIRO,MR, FELZENSZWALB,I AND PAUMGARTTEN,FJR, MUTAGENICITYTESTING OF (+/-)-CAMPHOR, 1,8-CINEOLE, CITRAL, CITRONELLAL, (-)-MENTHOL ANDTERPINEOL WITH THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES. 416(1,2):129-136,1998"
+6850-22-2,CCRIS,1,-1,,Cn1cc2ccc(cc2n1)[N+](=O)[O-],"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
+73936-27-3,EPA1,1,-1,,Fc1ccc(cc1)C(=O)[C@H]2O[C@@H]2c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+117-84-0,VITIC,0,-1,,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+17924-92-4,EPA3,0,-1,,C[C@H]1CCCC(=O)CCC\C=C/c2cc(O)cc(O)c2C(=O)O1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+135-51-3,EPA1,0,-1,,Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+89641-97-4,CCRIS,1,-1,,[O-][N+](=O)c1cccc2cnsc12,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+852-20-0,CCRIS,0,-1,"OXINIDE",Oc1c(Sc2cc(Cl)cc(c2O)[N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],"YOSHIMURA,H, NAKAMURA,M AND KOEDA,T, LACK OF MUTAGENICITY OFFASCIOLICIDES, VET. RES. COMMUN. 9(2):147-152, 1985"
+70021-99-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3cc4ccccc4c5ccc1c2c35,"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
+139953-78-9,EPA1,1,-1,,COC(=O)c1ccc(\C=N\n2nnc3c4ccccc4nc3c2O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2746-81-8,EPA1,0,-1,"FLUPHEENA",CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+96918-27-3,CCRIS,1,-1,,[O-][N+](=O)c1oc2cc3ccc4cccc5ccc(c2c1)c3c45,"QUILLARDET,P, JENEK,J, DEMERSEMAN,P, ROYER,R AND HOFNUNG,M, GENOTOXICACTIVITY OF TWO FURAN ANALOGS OF BENZO[A]PYRENE AND THEIR 2-NITRO DERIVATIVES,MUTAT. RES. 172(3):223-230, 1986"
+86831-65-4,EPA1,1,-1,,CCN(CC)N(O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6287-38-3,VITIC,0,-1,,Clc1ccc(C=O)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+75965-74-1,CCRIS,1,-1,"R-7000",COc1ccc2c(ccc3oc(cc23)[N+](=O)[O-])c1,"CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES.280(1):9-15, 1992"
+16339-07-4,GENETOX,1,-1,,CN1CCN(CC1)N=O,"MUTAT RES 48:121-130,1977"
+34049-50-8,CCRIS,0,-1,,CNc1ccc(cc1)N=Nc2ccc(NC)cc2,"MORI,H, MORI,Y, SUGIE,S, YOSHIMI,N, TAKAHASHI,M, NII,H, YAMAZAKI,H,TOYOSHI,K AND WILLIAMS,GM, GENOTOXICITY OF A VARIETY OF AZOBENZENE ANDAMINOAZOBENZENE COMPOUNDS IN THE HEPATOCYTE/DNA REPAIR TEST AND THESALMONELLA/MUTAGENICITY TEST, CANCER RES. 46(4, PT. 1):1654-1658,1986"
+6149-34-4,CCRIS,1,-1,,Nc1ccc(Nc2ccc(cc2)[N+](=O)[O-])cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, MUTAGENICITY OF THE ANTISCHISTOSOMALAGENT AMOSCANATE AND ITS HYDROLYTIC AND RELATED PARA SUBSTITUTED4-NITRODIPHENYLAMINE PRODUCTS, MED. SCI. RES. 20(10):365-368, 1992"
+94-81-5,EPA1,0,-1,,Cc1cc(Cl)ccc1OCCCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-80-5,VITIC,0,-1,"ETGLYETHY",CCOCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+632-79-1,VITIC,0,-1,,Brc1c(Br)c(Br)c2C(=O)OC(=O)c2c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+94-52-0,EPA2,1,-1,,[O-][N+](=O)c1ccc2[nH]cnc2c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+552-89-6,GENETOX,1,-1,,[O-][N+](=O)c1ccccc1C=O,"MUTAT RES 168:69-240,1986"
+99-96-7,CCRIS,0,-1,"PARABEN",OC(=O)c1ccc(O)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+68-22-4,CCRIS,0,1,,CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
+99-34-3,CCRIS,1,-1,,OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+24938-64-5,CCRIS,0,-1,,Nc1ccc(NC(=O)c2ccc(cc2)C(=O)O)cc1,"WENING,JV, MARQUARDT,H, KATZER,A, JUNGBLUTH,KH AND MARQUARDT,H,CYTOTOXICITY AND MUTAGENICITY OF KEVLAR: AN IN VITRO EVALUATION, BIOMATERIALS16(4):337-340, 1995"
+6029-82-9,CCRIS,0,-1,,C\C=C(/C)\C(=O)OC1CCN2CC=C(CO)C12,"WEINER,ML, BATT,KJ, PUTMAN,DL, CURREN,RD AND YANG,LL, GENOTOXICITYEVALUATION OF LITHIUM HYPOCHLORITE, TOXICOLGY, 65(1-2):1-22, 1990"
+79-01-6,VITIC,0,-1,"TRICLOROE",ClC=C(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+23245-64-9,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c(cccc12)C#N,"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
+41069-00-5,EPA1,1,-1,,[O-][N+](=O)c1ccc(cc1)C(=O)[C@H]2O[C@@H]2c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+67-48-1,EPA2,0,-1,"CHOLINE,CHOLINECL,CHOLINEIO,CHOLINESE",C[N+](C)(C)CCO,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+130796-74-6,CCRIS,0,-1,,OCC1OC(C(O)C1O)n2cnc3c(NCC(O)COc4cccc5ccccc45)ncnc23,"GUZZIE,PJ, OSHIRO,Y, SOELTER,S, BALWIERZ,PS, YOUNG,RR, GAD,SC ANDPIPER,CE,SELECTION AND EVALUATION OF AN APPROPRIATE MODEL FOR SCREENINGADENOSINE ANALOGS FOR CHROMOSOME ABERRATIONS, TOXICOL. METHODS 1(3):172-187,1991"
+58430-01-6,EPA1,1,-1,,Cc1cc2nc3c(ccc4ccccc34)c(C)c2cc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107-86-8,VITIC,0,-1,,CC(=CC=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2648-51-3,EPA1,1,-1,,ClC(=CC=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+23703-14-2,CCRIS,1,-1,,C(C1CO1)c2ccc(cc2)c3ccccc3,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
+NOCAS_M539,EPA1,0,-1,,CCCCCCCCCCCCCCCC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+11012-59-2,EPA1,0,-1,,C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)\C=C\C=C(\C)/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+118517-20-7,EPA1,1,1,,CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4N(N5C(=O)c6ccccc6C5=O)[C@@]47C[C@H](CC[C@]7(C)[C@H]3CC[C@]12C)OC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+89-57-6,VITIC,0,-1,"MESALAZIN",Nc1ccc(O)c(c1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+603-34-9,VITIC,0,-1,,c1ccc(cc1)N(c2ccccc2)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+57333-96-7,CCRIS,0,-1,,CC(C)C(O)CCC(C)C1CCC2\C(=C\C=C\3/CC(O)CC(O)C3=C)\CCCC12C,"KASAHARA,Y, SHINOMIYA,J, NAKAI,Y, KANESAKI,M, YAGI,K, SUZUKI,Y ANDMAKITA,T, TOXICITY STUDIES OF TV-02. 7. MUTAGENICITY STUDIES, YAKURI TO CHIRYO17(10):4773-4780, 1989"
+824-69-1,EPA1,0,-1,,Oc1cc(Cl)c(O)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+77-99-6,VITIC,0,-1,,CCC(CO)(CO)CO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4861-85-2,VITIC,0,-1,,CC(C)OC(=O)Cc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+104010-37-9,CCRIS,0,-1,,CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)\c4csc(N)n4,"AARON,CS, YU,RL, HARBACH,PR, MAZUREK,JM, SWENSON,DH, KIRKLAND,D,MARSHALL,R AND MCENANEY,S, COMPARATIVE MUTAGENICITY TESTING OF CETIOFUR SODIUM:I. POSITIVE RESULTS IN IN VIVO CYTOGENETICS, MUTAT. RES. 345(1,2):27-35,1995"
+7119-89-3,CCRIS,1,-1,,[O-][N+](=O)C(Cl)Cl,"SCHNEIDER,M, QUISTAD,GB AND CASIDA,JE, GLUTATHIONE ACTIVATION OFCHLOROPICRIN IN THE SALMONELLA MUTAGENICITY TEST, MUTAT. RES. 439(2):233-238,1999"
+87-25-2,VITIC,0,-1,,CCOC(=O)c1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+38915-58-1,EPA1,1,-1,,ClCCNCCCNc1c2ccccc2nc3c1ccc4cccnc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+123442-39-7,CCRIS,0,-1,"HORTENSIN",COc1cc2OC(=C(O)C(=O)c2cc1OC)c3ccc(O)cc3,"CHULASIRI,M, BUNYAPRAPHATSARA,N AND MOONGKARNDI,P, MUTAGENICITY ANDANTIMUTAGENICITY OF FLAVONOIDS EXTRACTED FROM MILLINGTONIA HORTENSIS L., J.TOXICOL. SCI. 23(SUPPL. 2):224-228, 1998"
+120-66-1,EPA3,1,-1,"ACETOLUIO",CC(=O)Nc1ccccc1C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+143-67-9,CCRIS,0,-1,,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7C(O)(C(OC(=O)C)C8(CC)C=CCN9CCC67C89)C(=O)OC)C1,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+110004-69-8,CCRIS,1,-1,,COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccc(cc3nc4c(C)cccc24)N=N#N,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
+17902-23-7,CCRIS,0,-1,"TEGAFUR,TEGAFURNA,TEGAFURUR",FC1=CN(C2CCCO2)C(=O)NC1=O,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+151-56-4,VITIC,1,-1,"AZIRIDINE",C1CN1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+116355-84-1,CCRIS,0,-1,,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O,"GELDERBLOM,WC AND SNYMAN,SD, MUTAGENICITY OF POTENTIALLY CARCINOGENICMYCOTOXINS PRODUCED BY FUSARIUM MONILIFORME, MYCOTOXIN RES. 7(2):46-52,1991"
+92116-66-0,CCRIS,0,-1,,Cc1cnc2ccc3c(ncn3C)c2n1,"GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984"
+134109-02-7,CCRIS,0,-1,,OC1C=Cc2cc3c(ccc4ccccc34)c(Cl)c2C1O,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
+132-64-9,VITIC,0,-1,,o1c2ccccc2c3ccccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+874-60-2,EPA1,1,-1,,Cc1ccc(cc1)C(=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+123-75-1,EPA1,0,-1,"PYRROLIDI",C1CCNC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4075-79-0,EPA1,1,-1,,CC(=O)Nc1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2085-88-3,CCRIS,1,-1,,CC1(CO1)c2ccccc2,"ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986"
+1516-71-8,CCRIS,1,-1,,Cn1c(N=N#N)nc2c3ccccc3ccc12,"WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989"
+101821-43-6,CCRIS,0,-1,"313-40",NC(=N)c1ccc2c(N)c([nH]c2c1)C(=N)N,"STAUFFERT,I, PAULINI,H, STEINMANN,U, SIPPEL,H AND ESTLER,CJ,INVESTIGATIONS ON MUTAGENICITY AND GENOTOXICITY OF PENTAMIDINE AND SOME RELATEDTRYPANOCIDAL DIAMIDINES, MUTAT. RES. 245(2):93-98, 1990"
+NOCAS_M475,EPA1,0,-1,,O[C@H]1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64099-27-0,EPA1,1,-1,,COc1nsc2c(N)cccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+592-62-1,EPA3,0,-1,,CC(=O)OCN=[N+](C)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+187537-22-0,CCRIS,0,-1,,CC(=O)NCC(O)COc1cccc2ccccc12,"ONO,Y, WU,X, NODA,A, NODA,H, TAKEO,S, NASA,Y, ISAYAMA,Y, IMAI,M ANDSERA,N, BETA-ADRENOCEPTOR ANTAGONISTIC ACTIONS AND MUTAGENICITIES OF R(+)- ANDS(-)-ENANTIOMERS OF N-DESISOPROPYLPROPRANOLOL AND ITS N-ACETYL CONJUGATE, BIOL.PHARM. BULL. 20(1):61-65, 1997"
+17075-03-5,EPA1,1,-1,,Nc1cc2cccc3ccc4cccc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+463-04-7,VITIC,1,-1,,CCCCCON=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+109-21-7,EPA1,0,-1,,CCCCOC(=O)CCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+25013-16-5,VITIC,0,-1,,COc1ccc(O)cc1C(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+87185-24-8,CCRIS,1,-1,,[O-][N+](=O)c1cc2cccc(c2cc1[N+](=O)[O-])[N+](=O)[O-],"WHONG,WZ AND EDWARDS,GS, GENOTOXIC ACTIVITY OF NITROAROMATICEXPLOSIVES AND RELATED COMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES.136(3):209-215, 1984"
+57409-54-8,CCRIS,0,-1,,CC(Br)(CO)CBr,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
+3033-77-0,VITIC,1,-1,,C[N+](C)(C)CC1CO1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+128753-99-1,CCRIS,1,-1,,CC12OOC1(COC(=O)Nc3ccc(Cl)cc3)Oc4ccccc24,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
+109-02-4,EPA1,0,-1,,CN1CCOCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+39781-21-0,CCRIS,0,-1,,Cc1ccc(cc1C)N=Nc2c(O)ccc3ccccc23,"HAYAKAWA,Y, MIYAGOSHI,M AND NAGAYAMA,T, HYGIENIC STUDIES OF COAL TARDYES USED IN DRUGS AND COSMETICS. II. STRUCTURAL ISOMERS OF RED NO. 505, EISEIKAGAKU 30(4):211-215, 1984"
+58336-35-9,EPA1,1,-1,,O=C1Oc2c3CCCN4CCCc(cc2C=C1)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+541-59-3,EPA1,1,-1,,O=C1NC(=O)C=C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+103393-70-0,EPA1,1,-1,,ClCc1cc2c3ccccc3c4cccc(c1)c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+125369-79-1,CCRIS,1,-1,,Clc1ccc(cc1)\C(=C\C=C\c2ccccc2)\C#N,"MASLAT,AO AND AL-ARAB,M, MUTAGENIC ACTIVITY OF THREE PENTADIENENITRILEDERIVATIVES OF SUSPECTED HERBICIDAL ACTION,TOXICOL. ENVIRON. CHEM.30(1-2):95-99, 1991"
+2586-60-9,EPA1,1,-1,,Nc1ccc2cc(cc(O)c2c1N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5c(N)ccc6cc(cc(O)c56)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+534-07-6,EPA1,1,-1,,ClCC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+134308-13-7,CCRIS,0,-1,"TOLCAPONE",Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+](=O)[O-],"GOCKE,E, ALBERTINI,S, STROBEL,R, SHINDOH,H AND HORII,I, MUTAGENICITYSTUDY OF TOLCAPONE, YAKURI TO CHIRYO 24(SUPPL. 10):S1665-S1683, 1996"
+1239-45-8,VITIC,1,-1,"HOMIDIUM,HOMIDCHLO",CC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+159092-74-7,CCRIS,1,-1,,[O-][N+](=O)c1cccc2cc(c3ccccc3c12)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+502-65-8,CCRIS,0,-1,,CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)\C)C,"AIZAWA,K INAKUMA,T AND OSHIMA,S, ASSESSMENT OF THE MUTAGENICITY OFLYCOPENE BY THE AMES TEST, NIPPON NOGEI KAGAKU KAISHI 74(6):679-681,2000"
+64808-48-6,EPA1,0,-1,"LOBENZARI,LOBENZANA",OC(=O)c1ccccc1Nc2cc(Cl)ccc2C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-73-6,EPA1,0,-1,"PHLOROGLU",Oc1cc(O)cc(O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+72-14-0,VITIC,0,-1,"AGSULFATH,SULFATHIA,SULFATHNA",Nc1ccc(cc1)S(=O)(=O)Nc2nccs2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13164-04-0,CCRIS,1,-1,,CC(C)(O)C1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C,"UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984"
+2457-47-8,EPA1,0,-1,,Clc1cncc(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+100129-07-5,CCRIS,0,-1,,CC(Br)C(=O)N(C)Cc1ccccc1,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+756-79-6,VITIC,0,-1,,COP(=O)(C)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+67-64-1,VITIC,0,-1,"ACETONE",CC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+31698-14-3,EPA1,0,-1,,OC[C@H]1O[C@H]2[C@@H](OC3=NC(=N)C=CN23)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60-24-2,EPA1,0,-1,"MERCAPETH",OCCS,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+736-31-2,EPA1,1,-1,,[O-][N+](=O)c1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+70786-65-1,EPA1,1,-1,,CC(=O)N(O)c1ccccc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64810-99-7,EPA1,1,-1,,OS(=O)(=O)Oc1ccc2ccc3cc4ccccc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M247,EPA1,1,-1,,CC(C)(C)OC(=O)[C@H](N)CN=[N+]=[N-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16452-01-0,VITIC,1,-1,,COc1cc(N)ccc1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+110520-17-7,EPA1,1,-1,,c1ccc2c(c1)c3ccccc3c4cc5cnccc5cc24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+132663-51-5,CCRIS,0,-1,,CCC(=O)OCc1ccccc1[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
+158729-22-7,CCRIS,0,-1,,Clc1ccccc1NS(=O)(=O)c2cccc3cccnc23,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+148193-30-0,EPA1,1,-1,,Nc1ccc2snc(Cl)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+26921-17-5,CCRIS,0,-1,"L-714465",CC(C)(C)NCC(O)COc1nsnc1N2CCOCC2,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
+106671-91-4,EPA1,1,-1,,Clc1ccc(cc1)c2nc3sccn3c2N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+128753-94-6,CCRIS,0,-1,,OCC12OOC1(CO)c3ccccc3O2,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
+NOCAS_M136,EPA1,1,-1,,CC[C@@H](C)NC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+84-65-1,VITIC,1,-1,"ANTHRAQUI",O=C1c2ccccc2C(=O)c3ccccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+64201-63-4,EPA3,1,-1,,O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)C(=O)O)N(O)c2ccc(cc2)c3ccccc3,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+484-29-7,EPA1,1,-1,"DICTAMNIN",COc1c2ccoc2nc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+121010-10-4,CCRIS,0,-1,,CC(C)(C)NCC(O)COc1ccccc1C2=CCCC2,"HUSSAIN,SS, ABOUL-ENEIN,HY, AL-DAKAN,A AND HANNAN,MA, MUTAGENICITY OFENANTIOMERS OF PENBUTOLOL, DRUG CHEM. TOXICOL. 12(1):77-83, 1989"
+4635-87-4,CCRIS,0,-1,,C\C=C\CC#N,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992"
+41093-60-1,CCRIS,0,-1,,C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)O,"PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985"
+74-96-4,VITIC,1,-1,"ETHYLBROM",CCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+10228-40-7,CCRIS,0,-1,,Cc1cc(O)c2C(=O)c3c(O)c(O)c(O)cc3C(=O)c2c1,"MOROOKA,N, NAKANO,S, ITOI,N AND UENO,Y, THE CHEMICAL STRUCTURE AND THEMUTAGENICITY OF EMODIN METABOLITES, AGRIC. BIOL. CHEM. 54(5):1247-1252,1990"
+NOCAS_M168,EPA1,1,-1,,C[C@@H](O)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109875-47-0,CCRIS,1,-1,,Nc1nc(nc2c1ncn2C3OC(CO)C(O)C3O)c4cccc(c4)[N+](=O)[O-],"MATSUDA,A, OHARA,Y, KAKUTANI,T, NEGISHI,K, WATAYA,Y, HAYATSU,H ANDUEDA,T, 2-(P-NITROPHENYL)-2'-DEOXYADENOSINE, A NEW TYPE OF MUTAGENIC NUCLEOSIDE,NUCLEIC ACIDS RES. 18(7):1833-1838, 1990"
+188699-57-2,VITIC,1,-1,,COc1nc2cccc(CBr)c2nc1OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+51938-12-6,EPA3,1,-1,,CCCN(CCCCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+32066-79-8,EPA1,1,-1,,Cc1ccc(cc1)[N+]#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+23282-20-4,CCRIS,0,-1,,CC1=CC2OC3C(O)C(O)C(C)(C34CO4)C2(CO)C(O)C1=O,"TAKAHASHI,H, OSADA,K, YAZAKI,H AND KIMURA,S, DETECTION OF MUTAGENICACTIVITY OF MYCOTOXINS BY SALMONELLA TYPHIMURIUM/MICROSOME ASSAY AND ULTRA-WEAKCHEMILUMINESCENCE, 45(2):169-173, 1992"
+612-23-7,VITIC,1,-1,,[O-][N+](=O)c1ccccc1CCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+24385-10-2,CCRIS,1,-1,,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(O)c4c(O)c3C(=O)c12)C(=O)CO,"VASIL'EVA,SV, MAKHOVA,EV, EFREMENKOVA,OV AND BARTOSHEVICH,YE:GENOTOXIC AND MUTAGENIC EFFECTS OF ANTITUMOR ANTHRACYCLINES AND AGLYCONES:STUDIES WITH"
+166546-20-9,CCRIS,0,-1,,CN1CCN(CC1)c2ccc3[nH]c(Cc4ccc5[nH]c(nc5c4)c6ccc(cc6)N(CCCl)CCCl)nc3c2,"FERGUSON,LR AND DENNY,WA, MICROBIAL MUTAGENIC EFFECTS OF THE DNA MINORGROOVE BINDER PIBENZIMOL (HOECHST 33258) AND A SERIES OF MUSTARD ANALOGS, MUTAT.RES. 329(1):19-27, 1995"
+624-83-9,VITIC,0,-1,"MEISOCYAN",CN=C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+64-69-7,EPA3,1,-1,"IODOACETA",OC(=O)CI,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+13345-21-6,EPA1,1,-1,,Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106-97-8,VITIC,0,-1,"BUTANE",CCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+161696-99-7,EPA1,1,-1,,CNc1ccc2nc(C)cnc2c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1488-21-7,CCRIS,1,-1,,C1CC23OC2(C1)C=CC=C3,"STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE AND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996"
+135086-91-8,EPA1,1,-1,,Oc1c2nc3ccccc3c2nnn1\N=C\c4ccc(cc4)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+83-44-3,CCRIS,1,1,,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,"WATABE,J AND BERNSTEIN,H, THE MUTAGENICITY OF BILE ACIDS USING AFLUCTUATION TEST, MUTAT. RES. 158(1-2):45-51, 1985"
+92-66-0,VITIC,0,-1,,Brc1ccc(cc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+19331-27-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(Cl)nsc2c1,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+4298-16-2,EPA3,0,-1,"METHAMPHE",CN[C@@H](C)Cc1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+99-99-0,VITIC,0,-1,"NITROTOLU",Cc1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+173450-39-0,CCRIS,0,-1,,CCOCCOC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OCCOCC)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
+25917-90-2,CCRIS,1,-1,,COc1cc(N)c(cc1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
+2580-78-1,EPA3,1,-1,,Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4cccc(c4)S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+78-97-7,CCRIS,0,-1,,CC(O)C#N,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992"
+98931-07-8,CCRIS,1,-1,,CC1CC2C(Cc3cn(CC=C)c4cccc2c34)N(C1)C#N,"GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992"
+56183-12-1,CCRIS,0,-1,,OC1C(O)c2cccc3ccc4cccc1c4c23,"EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986"
+3688-53-7,EPA1,1,-1,"FURYLFURA",NC(=O)\C(=C/c1oc(cc1)[N+](=O)[O-])\c2occc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+127923-98-2,CCRIS,1,-1,,OC(C(O)C(=O)OCCBr)C(=O)OCCBr,"MIN,S, CHAIGNEAU,M, CALLAIS,F AND FESTY,B, MUTAGENIC ACTIVITY OFORGANIC ESTERS LIKELY TO BE FORMED FROM THE 2-BROMOETHANOL GENERATED DURINGFUMIGATION WITH ETHYLENE OXIDE, ANN. PHARM. FR. 47(5):266-275, 1990"
+50-70-4,EPA1,0,-1,"SORBITOL",OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+119143-43-0,CCRIS,1,-1,,C1Cc2ccc3ncccc3c2C4OC14,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
+61203-01-8,EPA1,1,-1,,CC(=O)C(=C)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+538-74-9,VITIC,0,-1,,C(SCc1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+163275-62-5,CCRIS,0,-1,,Fc1cnc2c(c1)cc(F)c3ccccc23,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+34424-65-2,CCRIS,1,-1,"HOPENTAL4",CC(O)\C=C\C=O,"MARNETT,LJ, HURD,HK, HOLLSTEIN,MC, LEVIN,DE, ESTERBAUER,H AND AMES,BN,NATURALLY OCCURRING CARBONYL COMPOUNDS ARE MUTAGENS IN SALMONELLA TESTER STRAINTA104,MUTAT. RES. 148(1-2):25-34, 1985"
+150446-02-9,CCRIS,0,-1,,Cc1c(\C=N\OCc2ccc(Cl)cc2)c3cc(ccc3n1Cc4ccccc4)[N+](=O)[O-],"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
+63019-40-9,EPA1,1,-1,,Oc1cccc2ccc3c4ccccc4ccc3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50-18-0,EPA1,1,-1,,ClCCN(CCCl)[P@]1(=O)NCCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108670-79-7,CCRIS,0,-1,,CC\C=C\C=C\C=C\C=C\C=O,"GOVINDAN,SV, KINGSTON,DGI, GUNATILAKA,AAL, VAN TASSELL,RL, WILKINS,TD,DE WIT,PP, VAN DER STEEG,M AND VAN DER GEN,A, SYNTHESIS AND BIOLOGICAL ACTIVITYOF ANALOGS OF FECAPENTAENE-12, J. NAT. PROD. 50(1):75-83, 1987"
+134-29-2,VITIC,1,-1,,COc1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M93,EPA1,1,-1,,C[C@H]1CS(=O)(=O)CCN1\N=C\c2oc(cc2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+145-49-3,EPA1,1,-1,,Nc1ccc(O)c2C(=O)c3c(N)ccc(O)c3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+30095-63-7,CCRIS,0,-1,,CCC1(C)CO1,"GERVASI,PG, CITTI,L, DEL MONTE,M, LONGO,V AND BENETTI,D, MUTAGENICITYAND CHEMICAL REACTIVITY OF EPOXIDIC INTERMEDIATES OF THE ISOPRENE METABOLISM ANDOTHER STRUCTURALLY RELATED COMPOUNDS, MUTAT. RES. 156(1-2):77-82,1985"
+922-63-4,EPA1,1,-1,,CCC(=C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60877-83-0,CCRIS,1,-1,,Oc1ccc(\C=N\c2snc3c(Cl)cc(Cl)cc23)cc1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+87-29-6,EPA2,0,-1,"CINNANTHR",Nc1ccccc1C(=O)OC\C=C\c2ccccc2,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+91-63-4,EPA1,1,-1,"QUINALDIN",Cc1ccc2ccccc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+124-48-1,VITIC,0,-1,,ClC(Br)Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+91137-28-9,CCRIS,1,-1,,Cc1ccc2ccc(cc2c1)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
+80909-78-0,CCRIS,0,-1,,CC1(CO1)c2ccc(Br)cc2,"ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986"
+548-04-9,EPA1,0,-1,"HYPERICIN",Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6C(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-18-9,VITIC,0,-1,"DIISOPRAM,DIPA-DCA,DIISPRHCL",CC(C)NC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2016-88-8,VITIC,1,-1,"AMILORIDE,AMILORHCL",NC(=N)NC(=O)c1nc(Cl)c(N)nc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4403-61-6,EPA3,0,-1,,C\C=C(\C)/C#N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+27776-01-8,VITIC,0,-1,,Cc1ccc(Cc2ccccc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98736-47-1,CCRIS,1,-1,,CN(Cc1cccc(Br)c1)N=O,"SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986"
+116505-02-3,EPA1,1,-1,,CC(=O)ON(C(=O)C)c1ccc(Sc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M464,EPA1,0,-1,,CCC[C@@H](O)[C@@H](CC)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13114-72-2,VITIC,0,-1,,CNC(=O)N(c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M139,EPA1,1,-1,,C1C[C@@H]2O[C@@H]2C[C@@H]1[C@H]3CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-90-7,VITIC,0,-1,,Clc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+97-32-5,VITIC,1,-1,,COc1ccc(cc1[N+](=O)[O-])C(=O)Nc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+81-20-9,CCRIS,0,-1,,Cc1cccc(C)c1[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+133831-60-4,EPA1,1,-1,,[O-][N+](=O)c1ccccc1SSC(=C(Cl)Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6369-59-1,EPA2,1,-1,,Cc1cc(NOS(=O)(=O)O)ccc1N,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+69-74-9,CCRIS,0,-1,,NC1=NC(=O)N(C=C1)C2OC(CO)C(O)C2O,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,SALMONELLA MUTAGENICITY TESTS: III. RESULTS FROM THE TESTING OF 255 CHEMICALS,ENVIRON. MOL. MUTAGEN. 9(SUPPL.9):1-110, 1987"
+4873-56-7,CCRIS,0,-1,,CC(C)COS(=O)(=O)c1ccc(C)cc1,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
+112022-07-8,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3Sc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55256-53-6,CCRIS,1,-1,,CC(C)(O)CCc1ccc(O)c2C(=O)c3c(O)c4c(OC5OC=CC45O)cc3Oc12,"KFIR,R, JOHANNSEN,E AND VLEGGAAR,R, MUTAGENIC ACTIVITY OF AUSTOCYSTINS- SECONDARY METABOLITES OF ASPERGILLUS USTUS,BULL. ENVIRON. CONTAM. TOXICOL.37(5):643-650, 1986"
+91-13-4,EPA1,0,-1,,BrCc1ccccc1CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+119-36-8,EPA1,1,-1,"MESALICYL",COC(=O)c1ccccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-52-1,CCRIS,1,-1,,BrCCCCBr,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+4238-71-5,EPA1,1,-1,"BENZYLIM1",C(c1ccccc1)n2ccnc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1464-53-5,CCRIS,1,-1,,CCC12OC1O2,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+67-03-8,EPA1,0,-1,"IODOTHIAM,THIAMINE,THIAMIHCL,THIAMTHCY,THIAMINMN",Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50-89-5,CCRIS,0,-1,,CC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O,"MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-FORSCH.38(12):1820-1824, 1988"
+105802-11-7,EPA1,1,-1,,Cc1c(c2ccccc2c3ccc4ccccc4c13)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+494-90-6,VITIC,0,-1,"MENTHOFUR",CC1CCc2c(C)coc2C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+32828-84-5,EPA1,1,-1,,CN(C)C1Cc2cccc3cccc(C1)c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+131841-09-3,CCRIS,0,-1,,COCCOCCOP1(NP(NP(N1)(OCCOCCOC)OCCOCCOC)(OCCOCCOC)OCCOCCOC)OCCOCCOC,"ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992"
+99766-47-9,CCRIS,1,-1,,CCc1cccc(CC)c1N=O,"TESSIER,DM AND CLARK,JM, QUANTITATIVE ASSESSMENT OF THE MUTAGENICPOTENTIAL OF ENVIRONMENTAL DEGRADATIVE PRODUCTS OF ALACHLOR, J. AGRIC. FOODCHEM. 43(9): 2504-2512, 1995"
+118-55-8,VITIC,0,-1,"PHENYLSAL",Oc1ccccc1C(=O)Oc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+118354-50-0,CCRIS,0,-1,,COc1ccc2C3OC3C4CCCCC4c2c1,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
+NOCAS_M156,EPA1,1,-1,,CC[C@@H](O)\C=C\C=C\C=C\C=C\C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+581-28-2,EPA1,1,-1,,Nc1ccc2nc3ccccc3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+10184-51-7,EPA1,1,-1,,Cn1cnc2C(=N)[N+](=O)[CH-]Nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+394-68-3,EPA1,1,-1,,Fc1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+142044-41-5,CCRIS,0,-1,,OC1CC=Cc2cccnc12,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
+115664-50-1,CCRIS,1,-1,,Oc1ccc2c3ccccc3c4c(ccc5ccc1c2c45)[N+](=O)[O-],"FU,PP, HEFLICH,RH, VON TUNGELN,LS, MIRANDA,HZ AND EVANS,FE, MICROSOMALMETABOLISM OF 1-NITROBENZO[E]PYRENE TO A HIGHLY MUTAGENIC K-REGION DIHYDRODIOL,CARCINOGENESIS 9(6):951-958, 1988"
+119584-53-1,EPA1,0,-1,,O=C(CN1C(=O)Sc2ccccc12)OCc3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1795-83-1,CCRIS,0,-1,,CC(=O)N(O)c1ccccc1,"WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985"
+20020-02-4,VITIC,0,-1,,Clc1c(Cl)c(Cl)c2ccccc2c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1805-02-3,EPA1,1,-1,,COc1ccc2c(c1)nc(N)n2C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110207-65-3,CCRIS,1,-1,,CCOC(=O)c1c2c(nn[n+]1[O-])c3ccccc3n2C,"LOPEZ DE CERAIN,A, GARCIA,E, GULLON,A, IGNACIO,RJ AND MONGE,A,MUTAGENIC EVALUATION OF SOME TRIAZINO INDOLES USING THE SALMONELLA/MAMMALIANMICROSOME ASSAY, MUTAGENESIS 5(4):307-311, 1990"
+64188-64-3,CCRIS,1,-1,,C(N1C2C1c3ccccc3c4ccccc24)c5ccccc5,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
+6051-98-5,EPA1,1,-1,,O=C1c2ccccc2c3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1120-21-4,EPA1,0,-1,,CCCCCCCCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+611-53-0,CCRIS,0,-1,,NC1=NC(=O)N(C=C1I)C2CC(O)C(CO)O2,"MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-FORSCH.38(12):1820-1824, 1988"
+56719-24-5,CCRIS,0,-1,,COC(=O)\C(=C(/OP(=O)(OC)OC)\c1cc(Cl)ccc1Cl)\Cl,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
+73-03-0,CCRIS,1,-1,,Nc1ncnc2c1ncn2C3OC(CO)CC3O,"INOUE,T, MURAKAMI,K AND FUFII,T, MUTAGENIC POTENTIAL OF CORDYCEPIN(3'-DEOXYADENOSINE) IN SALMONELLA AND SOYBEAN TESTER STRAINS, MUTAT. RES.174(3):179-182, 1986"
+93943-58-9,CCRIS,0,-1,,CC(CC1=C(COC1O)C=O)C2=CCC(C)(C)C2,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
+NOCAS_M264,EPA1,1,-1,,OC[C@H](Cl)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1609-47-8,EPA1,0,-1,"BAYCOVIN",CCOC(=O)OC(=O)OCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4816-14-2,CCRIS,0,-1,"98-202,DIAMIDINE",NC(=N)c1ccc(cc1)c2cc3ccc(cc3s2)C(=N)N,"STAUFFERT,I, PAULINI,H, STEINMANN,U, SIPPEL,H AND ESTLER,CJ,INVESTIGATIONS ON MUTAGENICITY AND GENOTOXICITY OF PENTAMIDINE AND SOME RELATEDTRYPANOCIDAL DIAMIDINES, MUTAT. RES. 245(2):93-98, 1990"
+6926-47-2,CCRIS,1,-1,,N#N=NC(c1ccccc1)c2ccccc2,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
+108-50-9,EPA1,1,-1,,Cc1cncc(C)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106532-70-1,CCRIS,1,-1,,CCCCCCCCCC(=O)\N=C\1/SN(C(=O)CCCCCCCCC)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+NOCAS_M294,EPA1,1,-1,,FC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17372-87-1,EPA1,1,-1,,OC(=O)c1ccccc1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c(O)c(Br)cc24)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108319-06-8,CCRIS,1,-1,"TEMAFLOXA,TEMAFLHCL",CC1CN(CCN1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4F,"MAMBER,SW, KOLEK,B, BROOKSHIRE,KW, BONNER,DP AND FUNG-TOMC,J, ACTIVITYOF QUINOLONES IN THE AMES SALMONELLA TA102 MUTAGENICITY TEST AND OTHER BACTERIALGENOTOXICITY ASSAYS, ANTIMICROB. AGENTS CHEMOTHER. 37(2):213-217,1993"
+163275-66-9,CCRIS,1,-1,,Fc1cccc2c1ccc3ncccc23,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+51-52-5,EPA3,0,-1,"PROPYLTHI",CCCc1cc(O)nc(S)n1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+134998-79-1,CCRIS,1,-1,,[O-][N+](=O)c1cc2cccc3c4CCCCc4c5cccc1c5c23,"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
+2416-94-6,VITIC,0,-1,,Cc1ccc(C)c(O)c1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+125701-97-5,CCRIS,1,-1,,COc1ccc(cc1)c2nc([nH]c2c3ccc(OC)cc3)c4ccc(C)cc4C,"MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000"
+125974-01-8,EPA1,1,-1,,ClCC1=C(Cl)C(=O)OC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2277-92-1,EPA1,0,-1,"OXYCLOZAN",Oc1c(Cl)cc(Cl)cc1NC(=O)c2c(O)c(Cl)cc(Cl)c2Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98-92-0,VITIC,0,-1,"COAMIDE,COROAMIDE,FERAMID,NICOTINAM",NC(=O)c1cccnc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+151109-62-5,EPA1,1,-1,,O[C@H]1C=Cc2c(ccc3c4CCC(=O)c4cc(c23)C(F)(F)F)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+140-03-4,CCRIS,0,-1,,CCCCCCC(C\C=C\CCCCCCCC(=O)OC)OC(=O)C,"FUJITA,H, AOKI,N AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. IX, TOKYO-TORITSU EISEI KENKYUSHOKENKYU NENPO 45:191-199, 1994"
+563-12-2,EPA3,0,-1,"ETHION",CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+111-83-1,CCRIS,0,-1,,CCCCCCCCBr,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+57074-49-4,EPA3,1,-1,,CCO[C@@H]1C[C@@H]2[C@@H](C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@@]2(C)[C@H](OCC)O1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+3031-74-1,CCRIS,1,-1,,CCOO,"BALL,JC, YOUNG,WC, WALLINGTON,TJ AND JAPAR,SM, MUTAGENIC PROPERTIES OFA SERIES OF ALKYL HYDROPEROXIDES, ENVIRON. SCI. TECHNOL. 26(2):397-399,1992"
+575-43-9,VITIC,0,-1,,Cc1ccc2c(C)cccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1152-48-3,EPA1,1,-1,,[O-][N+](=O)c1ccc(cc1)C(=O)\C=C\c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+96-64-0,CCRIS,0,-1,"SOMAN",CC(OP(=O)(C)F)C(C)(C)C,"GOLDMAN,M, KLEIN,AK, KAWAKAMI,TG AND ROSENBLATT,LS, TOXICITY STUDIESON AGENTS GB (SARIN (TYPES I AND II) AND GD (SOMAN), GOV. REP. ANNOUNCE. INDEX(U.S.) 88(10):9-80, 1988"
+NOCAS_M345,EPA1,0,-1,,C[C@@H](CN1c2ccccc2Sc3ccccc13)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16306-16-4,EPA3,1,-1,,Oc1ccc2c3ccccc3C(=O)c4cccc1c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+60991-01-7,CCRIS,1,-1,,[O-][N+](=O)c1cccc(\C=N\c2snc3ccccc23)c1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+139259-92-0,CCRIS,1,-1,,CC(=O)ON(OCc1ccc(Oc2ccccc2)cc1)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+76-15-3,VITIC,0,-1,,FC(F)(F)C(F)(F)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+97389-17-8,EPA1,1,-1,,Cc1cnc2c(cc(C)c3c2nc(N)n3C)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+86854-01-5,CCRIS,0,-1,,O=C1c2c(ccc3ccccc23)c4ccc5ccccc5c14,"MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985"
+92279-99-7,EPA1,1,-1,,COc1cccc2c(NCCCNCCCl)c3ccccc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+480-81-9,EPA1,1,-1,,C\C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@@H]23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6638-64-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(OC(=O)c3ccccc23)c1,"WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION"
+298-81-7,VITIC,1,-1,"METHOXSAL,METHOXSBG",COc1c2OC(=O)C=Cc2cc3ccoc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+70-18-8,CCRIS,1,-1,,NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O,"GLATT,H, MUTAGENICITY SPECTRA IN SALMONELLA TYPHIMURIUM STRAINS OFGLUTATHIONE, L-CYSTEINE AND ACTIVE OXYGEN SPECIES, MUTAGENESIS 4(3):221-227,1989"
+933-75-5,VITIC,0,-1,,Oc1c(Cl)ccc(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+63785-41-1,CCRIS,0,-1,,OS(=O)(=O)Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
+NOCAS_M282,EPA1,1,-1,,C(Oc1cccc(OC[C@H]2CO2)c1)[C@H]3CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+133-49-3,VITIC,0,-1,,Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M19,EPA1,1,-1,,O1[C@H]2C=Cc3cccnc3[C@@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+530-75-6,EPA1,0,-1,"ACSALSALI",CC(=O)Oc1ccccc1C(=O)Oc2ccccc2C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78-38-6,VITIC,0,-1,,CCOP(=O)(CC)OCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+140-66-9,CCRIS,0,-1,,CC(C)(C)CC(C)(C)c1ccc(O)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+13104-21-7,CCRIS,0,-1,,COP(=O)(OC)O\C(=C/Br)\c1ccc(Cl)cc1Cl,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
+137-17-7,VITIC,1,-1,,Cc1cc(C)c(N)cc1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+81-49-2,VITIC,1,-1,,Nc1c(Br)cc(Br)c2C(=O)c3ccccc3C(=O)c12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M500,EPA1,0,-1,,CCCCCCCC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+126-33-0,EPA1,0,-1,,O=S1(=O)CCCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+119613-62-6,CCRIS,1,-1,,CCc1cc2ccccc2c3ccc4C(O)C(O)C5OC5c4c13,"AMIN,S, HUIE,K, BALANIKAS,G AND HECHT,SS, SYNTHESIS AND MUTAGENICITYOF 5-ALKYL-SUBSTITUTED CHRYSENE-1,2-DIOL-3,4-EPOXIDES,CARCINOGENESIS 9(12):2305-2308, 1988"
+94574-56-8,CCRIS,1,-1,,CC(=O)OCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
+69657-89-2,EPA3,1,-1,,CCc1ccccc1Nc2ccc(Nc3ccccc3CC)c4C(=O)c5c(O)ccc(O)c5C(=O)c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+28352-32-1,CCRIS,0,-1,,C1CCC2C(C1)C3OC3c4ccccc24,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
+522-19-0,EPA1,1,-1,"DR0007562",COc1cc(OC)c2nc3occc3c(OC)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+18028-56-3,CCRIS,1,-1,,Cc1ccc2[nH]c3c(C)ccc(C)c3c2c1,"ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III. METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997"
+6441-91-4,CCRIS,0,-1,,Nc1ccc2cc(cc(O)c2c1N=Nc3ccc(cc3S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O,"KAUR,A, SANDHU,RS AND GROVER,IS, SCREENING OF AZO DYES FORMUTAGENICITY WITH AMES/SALMONELLA ASSAY, ENVIRON. MOL. MUTAGEN. 22(3):188-190,1993"
+3058-37-5,EPA1,1,-1,,CN=NO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+159092-79-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3cccc(c3cc(c2c1)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+101-77-9,VITIC,1,-1,,Nc1ccc(Cc2ccc(N)cc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+124-09-4,VITIC,0,-1,"DIAMHEX16,DR9803838,DR9701212,DR9702486",NCCCCCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3029-19-4,EPA1,1,-1,,O=Cc1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109-57-9,VITIC,0,-1,"ALLYLTHIO,ALLYLTHIE",NC(=S)NCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+55256-57-0,CCRIS,1,-1,,CC(C)(O)CCc1ccc(O)c2C(=O)c3c(O)c4C5C=COC5Oc4cc3Oc12,"KFIR,R, JOHANNSEN,E AND VLEGGAAR,R, MUTAGENIC ACTIVITY OF AUSTOCYSTINS- SECONDARY METABOLITES OF ASPERGILLUS USTUS,BULL. ENVIRON. CONTAM. TOXICOL.37(5):643-650, 1986"
+1030-27-9,CCRIS,0,-1,,CN(C)c1ccc(\C=C\C(=O)c2ccccc2)cc1,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+17526-17-9,EPA1,1,-1,,CCOCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M533,EPA1,0,-1,,CCO[P@](=O)(NC(C)C)Oc1ccc(SC)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98601-02-6,CCRIS,1,-1,,Cc1cc2c(O)cccc2c3cc4C(O)C(O)C=Cc4cc13,"MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985"
+885-11-0,EPA1,1,-1,"NITROSOPH",CN1N(C(=O)C(=C1C)N=O)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5234-68-4,EPA1,0,-1,"CARBOXIN",CC1=C(SCCO1)C(=O)Nc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+823-40-5,VITIC,1,-1,,Cc1c(N)cccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+120042-13-9,CCRIS,1,-1,,CC(N)(CN=[N+]=[N-])C(=O)O,"MANGOLD,JB, MISCHKE,MR AND LAVELLE,JM, AZIDOALANINE MUTAGENICITY INSALMONELLA: EFFECT OF HOMOLOGATION AND ALPHA-METHYL SUBSTITUTION, MUTAT. RES.216(1):27-33, 1989"
+66552-77-0,EPA1,1,-1,,Cc1cc2c(C)c3ccccc3c(C)c2cc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5557-27-7,EPA1,1,-1,,COc1cc(OC)c2C(=O)c3c(O)ccc(OC)c3Oc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+434-07-1,EPA1,0,1,,C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CC(=C(C[C@]4(C)[C@H]3CC[C@]12C)C=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3179-90-6,VITIC,1,-1,,OCCNc1ccc(NCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+117929-14-3,CCRIS,1,-1,,[O-][N+](=O)c1cc2CCc3cccc4ccc(c1)c2c34,"HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTITUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988"
+56856-83-8,EPA1,1,-1,,CN(COC(=O)C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+68162-37-8,CCRIS,1,-1,,COC(=O)\C(=C\c1oc(cc1)[N+](=O)[O-])\[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+13810-83-8,EPA3,0,-1,,OC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+134959-55-0,CCRIS,0,-1,,O=C(OCc1ccccc1)c2cccc3cccnc23,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+138580-48-0,EPA1,1,-1,,CN1CCN(CC1)C2=CC(=O)c3[nH]c(C)c4c5ccccc5nc4c3C2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M30,EPA1,1,-1,,O1[C@@H]2C=CC=C[C@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2922-83-0,CCRIS,0,-1,"KYNURENIN",NC(CC(=O)c1ccccc1N)C(=O)O,"HASHIZUME,T, SANTO,H, TSUJISAWA,H, KOSAKA,K, OZAWA,T, YAMASHITA,M ANDKINAE,N,MUTAGENIC ACTIVITIES OF TRYPTOPHAN METABOLITES BEFORE AND AFTER NITRITETREATMENT, FOOD CHEM. TOXICOL. 29(12):839-844, 1991"
+57-68-1,VITIC,0,-1,"SULFADIMI,SULFDIMNA",Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+212-54-4,EPA1,1,-1,,C1c2ccccc2c3ccc4ccc5ccccc5c4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91-59-8,VITIC,1,-1,"NAPHTHABE",Nc1ccc2ccccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+613-47-8,EPA1,1,-1,,ONc1ccc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+199536-82-8,CCRIS,1,-1,,ClC1=C(COC1=O)C(Br)Br,"LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENTS,CHEM. RES. TOXICOL.10(12):1427-1436, 1997"
+99-76-3,EPA1,0,-1,"MEPARABEN,MEPARABNA",COC(=O)c1ccc(O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+27451-21-4,EPA1,0,-1,,CC(=O)N(O)c1ccc(C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111-92-2,VITIC,0,-1,"DIBUTYLAM",CCCCNCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+62641-68-3,EPA3,1,-1,,CCOC(=O)N(CCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+173450-36-7,CCRIS,0,-1,,CCCOC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OCCC)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
+135-19-3,VITIC,0,-1,"NAPHTHOLB,NAPHTHBBI",Oc1ccc2ccccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+87-82-1,VITIC,0,-1,,Brc1c(Br)c(Br)c(Br)c(Br)c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+91549-71-2,CCRIS,0,-1,,CN(C)CCNC(=O)c1ccc2c(N)c3ccccc3nc2c1,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
+57471-01-9,CCRIS,0,-1,,CC(=O)c1cc(NC(=O)NC(C)(C)C)ccc1OCC(O)CNC(C)(C)C,"IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITIES OF CELIPROLOL, OYO YAKURI38(4):305-312, 1989"
+19111-89-8,EPA3,0,-1,,CN(C)C(N(C)C)(c1ccccc1)c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+144-82-1,VITIC,0,-1,"SULFAMETI,SULFAMEOL",Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+580-20-1,EPA1,0,-1,,Oc1ccc2cccnc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M467,EPA1,0,-1,,CC(C)(Oc1ccc(cc1)[C@H]2CCCc3ccccc23)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91379-15-6,CCRIS,1,-1,,CCCC\C=C\C=C\C=C\C=C\C=C\OCC(O)CO,"PETERS,JH, RICCIO,ES, STEWART,KR AND REIST,EJ, MUTAGENIC ACTIVITIES OFFECAPENTAENE DERIVATIVES"
+6217-22-7,EPA1,0,-1,,O=C1C(=O)c2cccc3ccc4cccc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55984-51-5,EPA1,1,-1,,CN(CC(=O)C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+26444-49-5,VITIC,0,-1,,Cc1cccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6926-44-9,EPA1,1,-1,,[N-]=[N+]=NCCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1211-40-1,EPA1,1,-1,,Nc1ccc(cc1)c2ccc(cc2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112022-10-3,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2Oc3ccccc3Oc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+144-83-2,VITIC,0,-1,"SULFAPYCA,SULPYRIDI,SULFAPYAL,SULFAPYNA",Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2122-77-2,EPA1,0,-1,,OCCOc1cc(Cl)c(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75-21-8,VITIC,1,-1,"ETHYLENEO",C1CO1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+84174-22-1,EPA1,1,-1,,CN(Cc1ccc(Cl)cc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+152-18-1,EPA1,0,-1,,COP(=S)(OC)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+83-46-5,VITIC,0,1,,CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+94740-40-6,EPA1,1,-1,,CC(=O)N1CCC[C@H]1C(=O)N(CC(=O)O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50656-61-6,CCRIS,0,-1,,CC1C=C(C=O)C(=CC2CC(C)(C)CC12)C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
+124390-37-0,CCRIS,1,-1,,Cc1cc2ccccc2c3cc(c4ccccc4c13)[N+](=O)[O-],"EL-BAYOUMY,K, SHIUE,GH, AMIN,S AND HECHT,SS, THE EFFECTS OF BAY-REGIONMETHYL SUBSTITUTION ON 6-NITROCHRYSENE MUTAGENICITY IN SALMONELLA TYPHIMURIUMAND TUMORIGENICITY IN NEWBORN MICE, CARCINOGENESIS (LONDON) 10(9):1685-9,1989"
+126370-98-7,CCRIS,1,-1,,COc1cccc(CN2C3C2c4ccccc4c5ccccc35)c1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
+128-39-2,VITIC,0,-1,"DR9901556",CC(C)(C)c1cccc(c1O)C(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+14628-90-1,CCRIS,1,-1,,COC1=CC=C(C=CC1=O)[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+23355-97-7,CCRIS,0,-1,,C[C@@H]1O[C@H]1c2ccccc2,"KRAEMER,A, PUDIL,J, FRANK,H, OESCH,F AND GLATT,H, SOME SUBSTRATES ANDINHIBITORS OF CYTOSOLIC EPOXIDE HYDROLASE INDUCE SISTER-CHROMATID EXCHANGES INMAMMALIAN CELLS, BUT DO NOT INDUCE GENE MUTATIONS IN SALMONELLA TYPHIMURIUM ANDV79 CELLS, MUTAT. RES. 290(2):165-174, 1993"
+1214-39-7,CCRIS,0,-1,"DR9808141",C(Nc1[nH]cnc2ncnc12)c3ccccc3,"PAVLICA,M, PAPES,D, FRANEKIC,J AND NAGY,B, EFFECTS OF BENZYLADENINE ONPROKARYOTIC AND EUKARYOTIC CELLS, MUTAT. RES. 281(4):277-282, 1992"
+38861-78-8,VITIC,0,-1,,CC(C)Cc1ccc(cc1)C(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+61477-96-1,CCRIS,0,-1,,CCN1CCN(C(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O,"OHUCHIDA,A, TANIGUTI,A, KOUCHI,Y, MAEDA,Y, KASHIHARA,A AND OMAE,S,MUTAGENICITY TESTS OF TAZOBACTAM/PIPERACILLIN, TAZOBACTAM AND PIPERACILLIN, J.TOXICOL. SCI. 19(SUPPL. 2):263-280, 1994"
+98911-08-1,EPA1,1,-1,,CC(=O)N(O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+525-64-4,EPA1,1,-1,,Nc1ccc2c(Cc3cc(N)ccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+53693-68-8,CCRIS,0,-1,,CCN(CC)c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(cc4)N(CC)CC,"WUEBBLES,BJY AND FELTON,JS, EVALUATION OF LASER DYE MUTAGENICITY USINGTHE AMES/ SALMONELLA MICROSOME TEST, ENVIRON. MUTAGEN. 7(4):511-522,1985"
+80115-73-7,EPA1,1,-1,,CCC(=O)N(O)c1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+79560-36-4,CCRIS,1,-1,,COCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
+36193-75-6,EPA3,1,-1,,Nc1cnc2ccc3ccccc3c2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+55-55-0,VITIC,1,-1,,CNc1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+142-83-6,EPA3,1,-1,,C\C=C/C=C\C=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+524-42-5,EPA1,1,-1,"NAPHQUI12",O=C1C=Cc2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+132832-26-9,CCRIS,1,-1,,OC1C2OC2c3cc4c5ccccc5c6ccccc6c4cc3C1O,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
+NOCAS_M535,EPA1,0,-1,,CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@H]1NC(=O)C)C(=O)N)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2314-61-6,EPA1,0,-1,,S=C1SC=C(S1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+71-43-2,VITIC,0,-1,"BENZENE",c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4938-72-1,VITIC,0,-1,,CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+933-78-8,VITIC,0,-1,,Oc1cc(Cl)cc(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+105553-32-0,CCRIS,1,-1,,CN(N=O)N(C(=O)\C(=N/O)\C(=O)C)c1ccccc1,"OHTA,T, ASABE,Y AND TAKITANI,S, IDENTIFICATION OF MUTAGENICNITROSATION PRODUCTS OF ANTIPYRINE AND EVALUATION OF THEIR FORMATION UNDERSTOMACH CONDITIONS, CHEM. PHARM. BULL. 34(9):3866-3872, 1986"
+55-38-9,EPA2,0,-1,"FENTHION",COP(=S)(OC)Oc1ccc(SC)c(C)c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+7493-63-2,VITIC,0,-1,,Nc1ccccc1C(=O)OCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+520-26-3,CCRIS,0,-1,,COc1ccc(cc1O)C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2,"PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991"
+NOCAS_M392,EPA1,0,-1,,C=C[C@H]1CCC=CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16804-85-6,CCRIS,1,-1,,C1CCC2C(C1)C=Cc3ccccc23,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
+1088-56-8,EPA1,1,-1,"LUMIFLAVI",CN1C2=NC(=O)NC(=O)C2=Nc3cc(C)c(C)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M472,EPA1,0,-1,,NC(=O)CN1C[C@H](O)CC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-94-1,VITIC,0,-1,"GLUTARATE",OC(=O)CCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+97-53-0,VITIC,0,-1,"EUGENOL",COc1cc(CC=C)ccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+95791-46-1,EPA1,1,-1,,Clc1cc2c3ccccc3ccc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+96-17-3,CCRIS,0,-1,,CCC(C)C=O,"AESCHBACHER,HU, WOLLEB,U, LOLIGER,J, SPADONE,JC AND LIARDON,R,CONTRIBUTION OF COFFEE AROMA CONSTITUENTS TO THE MUTAGENICITY OF COFFEE, FOODCHEM. TOXICOL. 27(4):227-232, 1989"
+13071-79-9,VITIC,0,-1,"TERBUFOS",CCOP(=S)(OCC)SCSC(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1300-72-7,EPA1,0,-1,,Cc1ccc(cc1C)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+102059-18-7,EPA1,1,-1,,CC(=O)Nc1ccc(\C=C\C(=O)c2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3524-68-3,VITIC,0,-1,,OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+120-80-9,VITIC,0,-1,"ACC-10255,PYROCATEC",Oc1ccccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+107817-59-4,CCRIS,0,-1,,NC(CSC\C=C\Cl)C(=O)O,"DEKANT,W, VAMVAKAS,S, BERTHOLD,K, SCHMIDT,S, WILD,D AND HENSCHLER,D,BACTERIAL BETA-LYASE-MEDIATED CLEAVAGE AND MUTAGENICITY OF CYSTEINE CONJUGATESDERIVED FROM THE NEPHROCARCINOGENIC ALKENES TRICHLOROETHYLENE,TETRACHLOROETHYLENE AND HEXACHLOROBUTADIENE, CHEM.-BIOL. INTERACT. 60(1):31-45,1986"
+NOCAS_M111,EPA1,1,-1,,CC(=O)O[C@@H]1Cc2c3ccc4ccccc4c3cc5ccc(C)c1c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+32795-84-9,CCRIS,1,-1,,Brc1c2ccccc2cc3c1ccc4ccccc34,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
+879-39-0,VITIC,0,-1,,[O-][N+](=O)c1cc(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5296-38-8,CCRIS,1,-1,,C(Oc1ccc(Cc2ccccc2)cc1)C3CO3,"ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988"
+55556-92-8,EPA2,1,-1,,O=NN1CCC=CC1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+275795-16-9,CCRIS,1,-1,,CC(C)(C)c1cc(ccc1N=O)c2ccccc2,"HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001"
+26471-62-5,VITIC,1,-1,,Cc1cc(cc(c1)C#N=O)C#N=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+60967-89-7,GENETOX,1,-1,,O[C@@H]1C=Cc2c(ccc3cc4ccccc4cc23)[C@H]1O,"BIOCHEM BIOPHYS RES COMMUN 72:680-686,1976"
+19996-03-3,EPA1,1,-1,,ClCc1c2ccccc2c(Cl)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+42713-66-6,GENETOX,1,-1,,N[C@H](CCCN(N=O)C(=O)N)C(=O)O,"MUTAT RES 48:131-138,1977"
+96018-75-6,CCRIS,0,-1,,ON(C=O)c1cccc(Cl)c1,"WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985"
+17455-23-1,CCRIS,0,-1,"DICY24CR8",C1CCC2OCCOCCOCCOC3CCCCC3OCCOCCOCCOC2C1,"ARENAZ,P, BITTICKS,L, PANNELL,K AND GARCIA,S, GENOTOXIC POTENTIAL OFCROWN ETHERS IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 4(6), 437-8, 1989"
+3290-92-4,EPA1,1,-1,,CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78658-61-4,CCRIS,0,-1,,CCCCN(CC(O)c1ccc(O)cc1)N=O,"KIKUGAWA,K, KATO,T AND TAKEDA,Y, FORMATION OF A HIGHLY MUTAGENIC DIAZOCOMPOUND FROM THE BAMETHAN-NITRITE REACTION, MUTAT. RES. 177(1):35-43,1987"
+53499-68-6,EPA1,1,-1,,CNc1ccc(cc1)N=Nc2ccc(cc2)N(C)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6755-16-4,CCRIS,1,-1,,CCNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+84-69-5,VITIC,0,-1,"DIIBUPHTH",CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+129117-54-0,EPA1,1,-1,,COc1ccc2[nH]c3c(C)cc(N)c(C)c3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55-80-1,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2cccc(C)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24085-06-1,EPA1,1,-1,,CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+57470-78-7,CCRIS,0,-1,"CELIPROLO,CELIPRHCL",CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
+1684-40-8,VITIC,1,-1,"TACRINE,TACRINHCL",Nc1c2CCCCc2nc3ccccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+535-83-1,EPA1,0,-1,"TRIGONELL",C[n+]1cccc(c1)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+86-00-0,VITIC,0,-1,,[O-][N+](=O)c1ccccc1c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M334,EPA1,0,1,"NORETHIAC",CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88847-89-6,CCRIS,0,-1,,Nc1nc(O)c2nc(O)n(C3CC(O)C(CO)O3)c2n1,"ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998"
+35509-27-4,CCRIS,1,-1,,N#Cc1cccc2cccnc12,"SMITH,CJ, HANSCH,C AND MORTON,MJ, QSAR TREATMENT OF MULTIPLETOXICITIES: THE MUTAGENICITY AND CYTOTOXICITY OF QUINOLINES, MUTAT. RES.379(2):167-175, 1997"
+25870-67-1,EPA1,1,-1,,[O-][N+](=O)c1ccc(\C=C\C(=O)c2ccc(cc2)[N+](=O)[O-])cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1768-31-6,EPA1,1,-1,,ClC(Cl)C(=O)C(Cl)(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108278-71-3,CCRIS,1,-1,,NC(=O)N(CCC(=O)O)N=O,"JANZOWSKI,C, JACOB,D, HENN,I, ZANKL,H, POOL-ZOBEL,BL, WIESSLER,M ANDEISENBRAND,G,MECHANISM OF ACTION OF THE URINARY BLADDER CARCINOGENN-NITROSOBUTYL-3-CARBOXYPROPYLAMINE, IARC SCI. PUBL. 105(RELEVANCE HUM. CANCERN-NITROSO COMPD., TOB. MYCOTOXINS):332-338, 1991"
+105-13-5,EPA1,0,-1,"ANISEALCO",COc1ccc(CO)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+39147-43-8,EPA1,1,-1,,Oc1ccc2cc3c4ccccc4c5ccccc5c3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2403-27-2,CCRIS,0,-1,,Brc1ccc(cc1)C(=O)\C=C\c2ccccc2,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+1849-36-1,EPA1,1,-1,,[O-][N+](=O)c1ccc(S)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108618-29-7,CCRIS,1,-1,,Nc1ccc(\C=C\c2ccc(cc2)C#N)cc1,"YOU,Z, BREZZELL,MD, DAS,SK, HOOBERMAN,BH AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE IN VITRO AND IN VIVO GENOTOXICITY OF 4-AMINOBIPHENYLAND 4-AMINOSTILBENE DERIVATIVES, MUTAT. RES. 320(1-2):45-58, 1994"
+99-59-2,EPA2,1,-1,,COc1ccc(cc1N)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+77-95-2,EPA3,0,-1,,O[C@@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+10443-65-9,EPA1,0,-1,,OC(=O)C(=C)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24191-98-8,CCRIS,1,-1,,CN1CC(O)c2cc3OCOc3c4c5ccccc5CC1c24,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
+59405-51-5,CCRIS,1,-1,,Cc1cc(N=Nc2cccnc2)c(N)cc1N,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
+2528-36-1,VITIC,0,-1,,CCCCOP(=O)(OCCCC)Oc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+123-51-3,VITIC,0,-1,"ISOPENTOL",CC(C)CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+60-09-3,VITIC,1,-1,"DR9604339",Nc1ccc(cc1)N=Nc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+69658-13-5,EPA3,1,-1,,OC(=O)CSc1ccc2c3ccccc3C(=O)c4cccc1c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+1904-98-9,EPA1,0,-1,"DIAMIPU26",Nc1nc(N)c2[nH]cnc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+612-24-8,CCRIS,0,-1,,[O-][N+](=O)c1ccccc1C#N,"SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986"
+64896-26-0,EPA1,0,-1,"SALICYLAZ",OC(=O)c1ccc(cc1)N=Nc2ccc(O)c(c2)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+612-41-9,CCRIS,0,-1,,OC(=O)\C=C\c1ccccc1[N+](=O)[O-],"EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991"
+130-13-2,CCRIS,0,-1,"NAPHTHION",Nc1ccc(c2ccccc12)S(=O)(=O)O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+83-75-0,CCRIS,0,-1,,CCOC(=O)OC(C1CC2CCN1CC2C=C)c3ccnc4ccc(OC)cc34,"SIDEROPOULOS,AS AND SPECHT,SM, EVALUATION OF MICROBIAL TESTING METHODSFOR THE MUTAGENICITY OF QUINOLINE AND ITS DERIVATIVES, CURR. MICROBIOL. 11(2):59-65, 1984"
+32306-29-9,EPA1,0,-1,,CCOP(=O)(OCC)Oc1cc(on1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+131229-61-3,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc(C)cc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+53175-28-3,CCRIS,1,-1,,C\C=C(/Cl)\C=O,"EDER,E, WEINFURTNER,E AND EDER MMG, GENOTOXICITY OF HALOGENATEDPROPENALS, ENVIRONMENTALLY RELEVANT OXYGEN CONTAINING SHORT CHAIN HALOCARBONS,ORGANOHALOGEN COMPD. 21(DIOXIN '94):239-242, 1994"
+112368-25-9,CCRIS,0,-1,,OC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1Cl,"RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987"
+51568-18-4,EPA1,0,-1,"SUCCINACE",CC(=O)CC(=O)CCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+122551-89-7,EPA1,1,-1,,ClC(Cl)C1=C(Cl)C(=O)OC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2082-81-7,EPA1,0,-1,,CC(=C)C(=O)OCCCCOC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5598-15-2,EPA1,0,-1,,CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+633-03-4,EPA1,1,-1,,CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111-40-0,VITIC,0,-1,"DIETTRIEN",NCCNCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+155164-59-3,CCRIS,0,-1,,COc1ccc(cc1)S(=O)(=O)N2N=CC(=C(Cl)C2=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
+569-61-9,VITIC,1,-1,,Nc1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccc(N)cc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+95-14-7,EPA1,1,-1,,c1ccc2[nH]nnc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3160-37-0,EPA3,0,-1,,CC(=O)\C=C/c1ccc2OCOc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+145439-00-5,EPA1,1,-1,,CN(N=O)C(=O)c1c(ncn1C)N(C)C(=O)OC(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2498-76-2,EPA1,1,-1,,Cc1ccc2ccc3cc4ccccc4cc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+399-10-0,CCRIS,0,-1,,Fc1ccc(cc1)C(=O)\C=C\c2ccccc2,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+3342-98-1,EPA3,1,-1,,Cc1ccc2cc3c(ccc4ccccc34)c5[C@@H](O)Cc1c25,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+NOCAS_M271,EPA1,1,-1,"AKLAVINON",CC[C@]1(O)C[C@@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@@H]1C(=O)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14992-81-5,CCRIS,0,-1,,Clc1c(Cl)c(Cl)c(C=C)c(Cl)c1Cl,"TARKPEA,M, HAGEN,I, CARLBERG,GE, KOLSAKER,P AND STORFLOR,H,MUTAGENICITY, ACUTE TOXICITY, AND BIOACCUMULATION POTENTIAL OF SIX CHLORINATEDSTYRENES, BULL. ENVIRON. CONTAM. TOXICOL. 35(4):525-530, 1985"
+60-12-8,VITIC,0,-1,"PHENYLETH",OCCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+123-38-6,VITIC,0,-1,"PROPALDEH",CCC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2386-87-0,CCRIS,1,-1,,O=C(OCC1CCC2OC2C1)C3CCC4OC4C3,"SCHWEIKL,H SCHMALZ,G AND WEINMANN,W MUTAGENIC ACTIVITY OF STRUCTURALLYRELATED OXIRANES AND SILORANES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.521(1-2):19-27, 2002"
+105453-64-3,CCRIS,1,-1,,OC1C=Cc2c(ccc3cc4c(ccc5ccccc45)cc23)C1O,"PLATT,KL, SCHOLLMEIER,M, FRANK,H AND OESCH,F, STEROSELECTIVEMETABOLISM OF DIBENZ[A,H]ANTHRACENE TO TRANS-DIHYDRODIOLS AND THEIR ACTIVATIONTO BACTERIAL MUTAGENS, ENVIRON. HEALTH PERSPECT. 88:37-41, 1990"
+999-81-5,EPA2,0,-1,"CHLORMEQU,CLCHOLINE",C[N+](C)(C)CCCl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+85-91-6,EPA1,0,-1,,CNc1ccccc1C(=O)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+621-52-3,CCRIS,0,-1,,CCOc1cccc(c1)[N+](=O)[O-],"SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986"
+79660-72-3,EPA1,1,-1,"RO-236240",CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+25703-79-1,VITIC,0,-1,,CC(O)COC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+73341-53-4,CCRIS,1,-1,,Cc1cccn2c1nc3ccc(NO)nc23,"WATANABE,M, ISHIDATE,M.,JR. AND NOHMI,T, SENSITIVE METHOD FOR THEDETECTION OF MUTAGENIC NITROARENES AND AROMATIC AMINES: NEW DERIVATIVES OFSALMONELLA TYPHIMURIUM TESTER STRAINS POSSESSING ELEVATED O-ACETYLTRANSFERASELEVELS, MUTAT. RES. 234(5):337-348, 1990"
+4460-86-0,VITIC,0,-1,"ASARYLALD",COc1cc(OC)c(C=O)cc1OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+148193-36-6,CCRIS,1,-1,,COc1nsc2c(OCC3CO3)cccc12,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+58-93-5,VITIC,0,-1,"HYDROCLID",NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+105453-63-2,CCRIS,1,-1,,OC1C=Cc2ccc3cc4c(ccc5ccccc45)cc3c2C1O,"PLATT,KL, SCHOLLMEIER,M, FRANK,H AND OESCH,F, STEROSELECTIVEMETABOLISM OF DIBENZ[A,H]ANTHRACENE TO TRANS-DIHYDRODIOLS AND THEIR ACTIVATIONTO BACTERIAL MUTAGENS, ENVIRON. HEALTH PERSPECT. 88:37-41, 1990"
+616-44-4,EPA1,0,-1,,Cc1ccsc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1467-79-4,VITIC,0,-1,,CN(C)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+61422-45-5,EPA1,0,-1,"CARMOFUR",CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+35142-06-4,EPA1,1,-1,"MEARISTOL",COC(=O)c1cc2OCOc2c3c1ccc4c(OC)cccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24260-08-0,EPA1,1,-1,,CCOC1=CC(=O)C(=CC1=O)NC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75-95-6,VITIC,0,-1,,BrC(Br)C(Br)(Br)Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1007-36-9,EPA1,0,-1,,CNC(=O)Nc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3102-70-3,EPA1,1,-1,,Cc1cc(C)c(N)c(C)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2163-68-0,CCRIS,0,-1,,CCNc1nc(O)nc(NC(C)C)n1,"BUTLER,MA AND HOAGLAND,RE, GENOTOXICITY ASSESSMENT OF ATRAZINE ANDSOME MAJOR METABOLITES IN THE AMES TEST, BULL. ENVIRON. CONTAM. TOXICOL.43(6):797-804, 1989"
+127-00-4,VITIC,1,-1,,C[C@@H](O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5869-25-0,EPA1,1,-1,,Nc1ccc2c3cccc4cccc(c2c1)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+625-48-9,VITIC,1,-1,,OCC[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+131-57-7,CCRIS,0,-1,"OXYBENZON",COc1ccc(C(=O)c2ccccc2)c(O)c1,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,SALMONELLA MUTAGENICITY TESTS: III. RESULTS FROM THE TESTING OF 255 CHEMICALS,ENVIRON. MOL. MUTAGEN. 9(SUPPL.9):1-110, 1987"
+88-99-3,VITIC,0,-1,"PHTHALATE",OC(=O)c1ccccc1C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+116374-66-4,CCRIS,1,-1,,CN(C)CCCNc1c2ccccc2nc3c(F)ccc(c13)[N+](=O)[O-],"FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND PLASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989"
+132929-89-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3cc4C=CCCc4c5ccc1c2c35,"FU,PP, JUNG,H, VON TUNGELN,LS AND HEFLICH,RH, MUTAGENICITY OFMONONITRODIHYDROBENZO[A]PYRENES, MUTAT. RES. 245(4):277-285, 1990"
+153260-28-7,CCRIS,1,-1,,CC1(C)Cc2ncccc2c3nc(N)sc13,"JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. MED. CHEM. 28(7-8):547-553, 1993"
+NOCAS_M377,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60877-90-9,CCRIS,0,-1,,Oc1ccccc1\C=N\c2snc3ccccc23,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+53-95-2,VITIC,1,-1,"HOFLUACAN",CC(=O)N(O)c1ccc2c(Cc3ccccc23)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+101-18-8,VITIC,0,-1,,Oc1cccc(Nc2ccccc2)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+95-06-7,VITIC,1,-1,,CCN(CC)C(=S)SCC(=C)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+115-39-9,EPA1,0,-1,"BROMPHENB",Oc1c(Br)cc(cc1Br)C2(OS(=O)(=O)c3ccccc23)c4cc(Br)c(O)c(Br)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+38434-77-4,EPA2,1,-1,,CCN(N=O)C#N,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+762-75-4,VITIC,0,-1,,CC(C)(C)OCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+111712-46-0,CCRIS,0,-1,,CC(Br)(CBr)COP(=O)(OCC(C)(Br)CBr)OCC(C)(Br)CBr,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
+50-07-7,EPA1,1,-1,,CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@@H]2COC(=O)N)C(=O)C(=C(C)C4=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+124-07-2,VITIC,0,-1,"CAPRYLATE,SNOCTANOA",CCCCCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98033-21-7,EPA1,1,-1,,Cn1ccc2c1ccc3ccc4ccc(O)cc4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2517-98-8,EPA1,1,-1,,CC(=O)OCc1c2ccccc2c(C)c3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14703-71-0,CCRIS,0,-1,,Nc1cccc(O)c1[N+](=O)[O-],"SHAHIN,MM, MUTAGENICITY EVALUATION OF NITROANILINES ANDNITROAMINOPHENOLS IN SALMONELLA TYPHIMURIUM, INT. J. COSMET. SCI. 7(6):277-289,1985"
+218-34-8,CCRIS,1,-1,,c1cnc2c(c1)ccc3c2ccc4cccnc34,"YAMADA,K HAKURA,A KATO,TA, MIZUTANI,T AND SAEKI,KI,NITROGEN-SUBSTITUTION EFFECTS ON THE MUTAGENICITY AND CYTOCHROME P450ISOFORM-SELECTIVITY OF CHRYSENE ANALOGS, MUTAT. RES. 586(1):87-95,2005"
+8003-03-0,EPA1,0,-1,,NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(=O)(O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+205-99-2,VITIC,1,-1,,c1ccc2c(c1)c3cccc4c5ccccc5cc2c34,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M312,EPA1,0,-1,,Cc1cccc(OC[C@@H](O)CNC(C)(C)C)c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+113202-60-1,CCRIS,1,-1,"FR-66973",CC(=O)Oc1cc(C=O)cc2N3CC4C(N4C(=O)C)C(OC(=O)C)(O3)C(COC(=O)N)c12,"HIRAI,O, MIYAMAE,Y, HATTORI,Y, TAKASHIMA,M, MIYAMOTO,A, ZAIZEN,K ANDMINE,Y, MICROBIAL MUTAGENICITY AND IN VITRO CHROMOSOME ABERRATION INDUCTION BYFK973, A NEW ANTITUMOR AGENT, MUTAT. RES. 324(1-2):43-50, 1994"
+119239-65-5,CCRIS,0,-1,,OC1C2OC2c3ccc4ncccc4c3C1O,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
+100-22-1,VITIC,1,-1,,CN(C)c1ccc(cc1)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+68268-20-2,CCRIS,1,-1,,CCCN(C(=O)CCCl)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+4213-45-0,CCRIS,1,-1,"MEPACRMUS",COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+121-66-4,EPA2,1,-1,"AMNITROTH",Nc1ncc(s1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+141511-28-6,CCRIS,1,-1,,[O-][N+](=O)c1cc2CCc3cc4CCCCc4c5CCc(c1)c2c35,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
+124-30-1,VITIC,0,-1,"STEARYLAM",CCCCCCCCCCCCCCCCCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+96-67-3,VITIC,0,-1,,Nc1cc(cc(c1O)S(=O)(=O)O)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+61695-72-5,EPA3,1,-1,,C1O[C@@H]1c2c3ccccc3cc4c2ccc5ccccc45,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+60-82-2,EPA1,0,-1,"PHLORETIN",Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111-71-7,VITIC,0,-1,"ENANTALDE",CCCCCCC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M6,EPA1,1,-1,,COc1cc(cc(OC)c1O)[C@H]2[C@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C@@H]4O)c6cccs6)c7cc8OCOc8cc27,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75-62-7,EPA1,1,-1,,ClC(Cl)(Cl)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M508,EPA1,0,-1,,CC[C@@H]1NC(=O)c2cc(c(Cl)cc2N1)S(=O)(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+61875-33-0,VITIC,1,-1,,Cc1cccc2nc(O)c(O)nc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2876-24-6,CCRIS,1,-1,,[O-][N+](=O)c1cccc2nc3ccccc3nc12,"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
+102873-32-5,CCRIS,1,-1,,[O-][N+](=O)c1cccc(c1)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K"
+98736-50-6,CCRIS,1,-1,,CN(Cc1ccc(Br)cc1)N=O,"SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986"
+630125-99-4,VITIC,1,-1,,CNc1cc(Oc2ccc(N)cc2)ncn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+613-35-4,EPA1,1,-1,,CC(=O)Nc1ccc(cc1)c2ccc(NC(=O)C)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6312-87-4,EPA1,1,-1,,CC(=O)Nc1ccc(Oc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3244-54-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2[nH]c3ccc(cc3c2c1)[N+](=O)[O-],"HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993"
+1447-88-7,EPA1,0,-1,"HISPIDULI",COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+172374-60-6,CCRIS,1,-1,,CC(=O)Nc1ccc(Oc2ccc(cc2)N(OC(=O)C)C(=O)C)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
+57-10-3,CCRIS,0,-1,"DICARBIDP,DP-1031,MGPALMITA,PALMITATE",CCCCCCCCCCCCCCCC(=O)O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+18699-02-0,EPA1,0,-1,"MS-932",CC(=O)Nc1ccc(CC(=O)O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+90-05-1,VITIC,0,-1,"GUAIACOL,GUAIACMET",COc1ccccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+160543-23-7,CCRIS,0,-1,,Cc1ccc2c(C)c3C(O)C(O)c4ccccc4c3nc2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
+113698-18-3,EPA1,1,-1,,COC1=CC(=O)c2c(nc(C)c3c4CCCCc4[nH]c23)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106-02-5,CCRIS,0,-1,,O=C1CCCCCCCCCCCCCCO1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+14901-08-7,EPA3,0,-1,,C[N+](=NC[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+107-05-1,VITIC,1,-1,"DR9604626",ClCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+94840-66-1,CCRIS,0,-1,,NC(CSC(F)(F)C(F)F)C(=O)O,"GREEN,T AND ODUM,J, STRUCTURE/ACTIVITY STUDIES OF THE NEPHROTOXIC ANDMUTAGENIC ACTION OF CYSTEINE CONJUGATES OF CHLORO AND FLUOROALKENES, CHEM. BIOL.INTERACT. 54(1):15-31, 1985"
+106686-63-9,CCRIS,1,-1,,COc1cccc(\C=C\C)c1OC,"RAMOS-OCAMPO,VE AND HSIA,MTS, MUTAGENICITY AND DNA-DAMAGING ACTIVITYOF CALAMUS OIL, ASARONE ISOMERS, AND DIMETHOXYPROPENYLBENZENE ANALOGUES,PHILLIP. ENTOMOL. 7(3):275-291, 1988"
+100-25-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+476-46-0,EPA3,1,-1,,Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+55-21-0,VITIC,0,-1,"BENZAMIDE",NC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+102-82-9,VITIC,0,-1,"TRIBUTAMI",CCCCN(CCCC)CCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+63019-39-6,EPA1,1,-1,,Oc1ccc2ccc3c4ccccc4ccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+207-09-0,CCRIS,0,-1,,c1ccc2nc3c(cc2c1)c4cccc5cccc3c45,"RAY,JK AND KAR,GK, ASSESSMENT OF THE MUTAGENIC ACTIVITY OF SOMEACENAPHTHO(1,2-B)QUINOLINES, CANCER LETT. 71(1-3):1-3, 1993"
+103942-97-8,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2nc3ccccc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+8001-35-2,EPA3,1,-1,,ClC[C@]1(C(Cl)Cl)[C@@H]2CC(Cl)(Cl)[C@@]1(CCl)[C@H](Cl)[C@@H]2Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+51276-85-8,CCRIS,1,-1,,Nc1nc2cc(O)ccc2[nH]1,"SMITH,C, PAYNE,V, DOOLITTLE,DJ, DEBNATH,AK, LAWLOR,T AND HANSCH,C,MUTAGENIC ACTIVITY OF A SERIES OF SYNTHETIC AND NATURALLY OCCURRING HETEROCYCLICAMINES IN SALMONELLA, MUTAT. RES. 279(1):61-73, 1992"
+645-62-5,EPA3,0,-1,,CCC\C=C(\CC)/C=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+141-86-6,EPA1,1,-1,"DIAMPYR26",Nc1cccc(N)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+992-59-6,EPA3,0,-1,,Cc1cc(ccc1N=Nc2cc(c3ccccc3c2N)S(=O)(=O)O)c4ccc(N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)c(C)c4,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+1820-59-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc(c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K"
+24085-08-3,EPA1,1,-1,,CC(C)(C)N(CC(=O)c1ccc(O)c(CO)c1)Cc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1679-41-0,CCRIS,1,-1,,C\C(=C/C=O)\Cl,"EDER,E, WEINFURTNER,E AND EDER MMG, GENOTOXICITY OF HALOGENATEDPROPENALS, ENVIRONMENTALLY RELEVANT OXYGEN CONTAINING SHORT CHAIN HALOCARBONS,ORGANOHALOGEN COMPD. 21(DIOXIN '94):239-242, 1994"
+36133-88-7,EPA2,1,-1,,CC(=O)NCc1onc(n1)c2oc(cc2)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+150445-96-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)nc(\C=N\OCc3ccccc3[N+](=O)[O-])n2Cc4ccccc4,"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
+97919-22-7,EPA1,0,-1,"CHLSULFAQ",Nc1ccc(cc1)S(=O)(=O)Nc2cnc3c(Cl)cccc3n2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2942-42-9,CCRIS,1,-1,"NO2INDAZ7",[O-][N+](=O)c1cccc2c[nH]nc12,"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
+36167-69-8,EPA1,1,-1,,COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+122365-35-9,CCRIS,1,-1,,Nc1c2ncn(C(c3ccccc3)c4ccccc4)c2nc[n+]1[O-],"GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993"
+110-58-7,VITIC,0,-1,,CCCCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+17369-59-4,VITIC,1,-1,,CC\C=C\1/OC(=O)c2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+107027-31-6,CCRIS,1,-1,,CN(C)CCNC(=O)c1cccc2ncc(nc12)c3ccccc3,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
+51264-14-3,EPA1,1,-1,"AMSACRINE",COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccccc24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+68931-03-3,CCRIS,0,-1,"CARBISOCA",CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC,"SIEKEL,P, A GENOTOXICOLOGICAL STUDY OF THE NEW LOCAL ANESTHETICCARBAMATE DERIVATIVES CARBISOCAINE, HEPTACAINE AND PENTACAINE, J. APPL. TOXICOL.10(4):239-243, 1990"
+932-97-8,CCRIS,1,-1,,O=C1C=CC(=N#N)C=C1,"KIKUGAWA,K AND KATO,T, FORMATION OF A MUTAGENIC DIAZOQUINONE BYINTERACTION OF PHENOL WITH NITRITE, FOOD CHEM. TOXICOL. 26(3):209-214,1988"
+3113-71-1,VITIC,1,-1,,Cc1cc(ccc1[N+](=O)[O-])C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M150,EPA1,1,-1,,C=CCOC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M40,EPA1,1,-1,,CC[C@@H](C)OC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+76024-59-4,CCRIS,1,-1,,OC1C(O)c2ccc3ccc4ccccc4c3c2C5OC15,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
+2516-93-0,EPA1,0,-1,,CCCCOCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56602-33-6,EPA1,0,-1,,CN(C)[P+](On1nnc2ccccc12)(N(C)C)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+118326-95-7,CCRIS,1,-1,,COc1ccc2C=CC3CCCCC3c2c1,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
+95-47-6,VITIC,0,-1,,Cc1ccccc1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+50264-69-2,EPA1,0,-1,"LONIDAMIN",OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+118-82-1,EPA1,0,-1,,CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+814-78-8,EPA1,0,-1,,CC(=C)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M269,EPA1,1,-1,,CCOc1ccc(NC(=O)C[C@@H](C)O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64894-89-9,CCRIS,1,-1,,OC(=O)c1ccc(Nc2c3ccccc3nc4cc(ccc24)N=N#N)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
+5634-39-9,EPA3,1,-1,,OC[C@@H]1CO[C@@H](CCI)O1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+146795-34-8,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+659-70-1,EPA1,0,-1,"ISOMYISOV",CC(C)CCOC(=O)CC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1822-51-1,EPA1,0,-1,,ClCc1ccncc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+477-83-8,CCRIS,1,-1,"DAMNACAOL",COc1c(CO)c(O)cc2C(=O)c3ccccc3C(=O)c12,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
+4606-98-8,CCRIS,0,-1,,Cc1ccc(COS(=O)(=O)c2ccc(C)cc2)cc1,"BALL,JC, FOXALL-VANAKEN,S AND JENSEN,TE, MUTAGENICITY STUDIES OFP-SUBSTITUTED BENZYL DERIVATIVES IN THE AMES SALMONELLA PLATE-INCORPORATIONASSAY, MUTAT. RES. 138(2-3):145-151, 1984"
+93-76-5,VITIC,0,-1,"245-T",OC(=O)COc1cc(Cl)c(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+76-06-2,EPA2,1,-1,,[O-][N+](=O)C(Cl)(Cl)Cl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+118354-49-7,CCRIS,0,-1,,Brc1ccc2C3CCCCC3C4OC4c2c1,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
+81760-45-4,CCRIS,0,-1,,CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CCC4c5ccoc5C=CC4(C)C2CCC1C3,"PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) AND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986"
+698-63-5,EPA1,1,-1,"NITROFUR5",[O-][N+](=O)c1oc(C=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+619-25-0,CCRIS,0,-1,,OCc1cccc(c1)[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
+95-65-8,VITIC,0,-1,,Cc1ccc(O)cc1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+143347-57-3,CCRIS,1,-1,,CC12CCC=C(C=O)C1(C2)C=O,"GUSTAFSSON,J AND STERNER,O, SYNTHESIS OF ANALOGS OF THE MUTAGENICSESQUITERPENES ISOVELLERAL AND MERULIDIAL VIA STEREOSELECTIVE CYCLOPROPANATIONOF CYCLOHEXENECARBALDEHYDES, TETRAHEDRON 51(13):3865-3872, 1995"
+123-09-1,EPA1,0,-1,,CSc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+10517-47-2,EPA1,1,-1,"HOPHENETI",CC(=O)c1ccc(NO)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+149-91-7,VITIC,0,-1,"BISUBGALL,GALLATEAL,GALLATE",OC(=O)c1cc(O)c(O)c(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+91540-30-6,CCRIS,1,-1,,C=CCN1C2C1c3ccccc3c4ccccc24,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
+16110-14-8,EPA3,1,-1,,Cc1c2ccc3ccccc3c2cc4ccc(O)c(O)c14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+134998-71-3,CCRIS,0,-1,,CCC(CCC(C)O)COC(=O)CCCCC(=O)O,"DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991"
+99-56-9,EPA2,1,-1,,Nc1ccc(cc1N)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+98644-23-6,EPA1,1,-1,,OCc1c2ccccc2c(COS(=O)(=O)O)c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1937-35-5,EPA1,1,-1,,Nc1ccc2cc(cc(O)c2c1N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+117-10-2,EPA1,1,-1,"DANTRON",Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3159-62-4,CCRIS,0,-1,,OCCCCCCCCCCCCCCCCCC(=O)O,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
+125847-46-3,CCRIS,1,-1,,OC1C=Cc2c(ccc3c4ccccc4sc23)C1O,"MISRA,B AND AMIN,S, SYNTHESIS AND MUTAGENICITY OF TRANS-DIHYDRODIOLMETABOLITES OF BENZO[B]NAPHTHO[2,1-D]THIOPHENE, CHEM. RES. TOXICOL. 3(2):93-97,1990"
+366-29-0,EPA3,0,-1,,CN(C)c1ccc(cc1)c2ccc(cc2)N(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+134785-76-5,EPA1,1,-1,,COC(=O)Nc1nc2cc(ccc2[nH]1)\C(=N\O)\c3ccc(F)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+94495-71-3,CCRIS,1,-1,,COc1c(O)c2OC3OC=CC3c2c4OC(=O)C5=C(CCC5=O)c14,"LAFONT,J, ROMAND,A AND LAFONT,P, EFFECTS OF MYCOTOXINS ON BACTERIALGENETICS, MICROBIOL., ALIMENTS, NUTR. 1(3):251-258, 1983"
+113600-15-0,EPA1,1,-1,,Fc1ccc2cc3c(cc2c1)c4cccc5cccc3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78-67-1,EPA1,0,-1,,CC(C)(N=NC(C)(C)C#N)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+45021-77-0,VITIC,0,-1,,C[N+](C)(C)CCCNC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+590-46-5,EPA1,0,-1,"BETAINE,BETAINHCL,BETAINEPH,CHLORALBE",C[N+](C)(C)CC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111-42-2,VITIC,0,-1,"DIETHANOL",OCCNCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+84-60-6,EPA1,0,-1,"ANTHRAFLA",Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+26196-45-2,CCRIS,1,-1,,Nc1cc(c(N)cc1Cl)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
+NOCAS_M69,EPA1,1,-1,,COP(=O)(OC)[C@H](O)C(Cl)(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+67-45-8,CCRIS,1,-1,"FURAZOLID",[O-][N+](=O)c1oc(\C=N\N2CCOC2=O)cc1,"NI,Y, HEFLICH,RH, KADLUBAR,FF AND FU,PP, MUTAGENICITY OF NITROFURANSIN SALMONELLA TYPHIMURIUM TA98, TA98NR AND TA98/1,8DNP, MUTAT. RES.192(1):15-22, 1987"
+101126-67-4,CCRIS,0,-1,,[O-][N+](=O)c1c(Cl)cc2Oc3cc(Cl)c(Cl)cc3Oc2c1Cl,"DONNELLY,KC, JONES,DH AND SAFE,S, THE BACTERIAL MUTAGENICITY OFNITROPOLYCHLORINATED DIBENZO-P-DIOXINS, MUTAT. RES. 169(1-2):17-22,1986"
+29043-89-8,CCRIS,0,-1,,CCCCOCC=O,"HOFLACK,JC, LAMBOLEZ,L, ELIAS,Z AND VASSEUR,P, MUTAGENICITY OFETHYLENE GLYCOL ETHERS AND OF THEIR METABOLITES IN SALMONELLA TYPHIMURIUM HIS-,MUTAT. RES. 341(4):281-287, 1994"
+NOCAS_M574,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)\C=C\c1ccc(OC)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101910-34-3,CCRIS,0,-1,"SA-850",CS(=O)CCC(=O)N1C(CSC1c2ccccc2O)C(=O)O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON(2R,4R)-2-(O-HYDROXYPHENYL)-3-(3-MERCAPTOPROPIONYL)-4-THIAZOLIDINECARBOXYLICACID (SA 446), IYAKUHIN KENKYU 17(1):43-50, 1986"
+94-26-8,VITIC,0,-1,"BUTYLPARA",CCCCOC(=O)c1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+87261-28-7,CCRIS,1,-1,,OC1C=Cc2c(ccc3c(c4ccccc4cc23)[N+](=O)[O-])C1O,"FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MUTAT. RES.143(3):173-181, 1985"
+613-92-3,CCRIS,1,-1,,N\C(=N/O)\c1ccccc1,"CLEMENT,B, SCHMEZER,P, WEBER,H, SCHLEHOFER,JR, SCHMITT,S AND POOL,BL,GENOTOXIC ACTIVITIES OF BENZAMIDINE AND ITS N-HYDROXYLATED METABOLITEBENZAMIDOXIME IN SALMONELLA TYPHIMURIUM AND MAMMALIAN CELLS, J. CANCER RES.CLIN. ONCOL. 114(4):363-368, 1988"
+133-90-4,VITIC,1,-1,,Nc1cc(Cl)cc(C(=O)O)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+470-90-6,CCRIS,1,-1,,CCOP(=O)(OCC)O\C(=C/Cl)\c1ccc(Cl)cc1Cl,"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
+80324-43-2,CCRIS,1,-1,,Nc1ccc(cc1)N=Nc2cccc(N)c2N,"YAMAGUCHI,T, ADSORPTION OF CARCINOGENIC AND/OR MUTAGENIC PIGMENTS ONDNA-BINDING SEPHAROSE, AGRIC. BIOL. CHEM. 52(3):845-847, 1988"
+78111-17-8,EPA1,0,-1,,C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@@H]5O)O4)C)O[C@H]2[C@H](O)C1=C)[C@H]6O[C@@]7(CCCCO7)CC[C@H]6C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M360,EPA1,0,-1,,CC(C)(Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+57609-64-0,EPA1,0,-1,,Nc1ccc(cc1)C(=O)OCCCOC(=O)c2ccc(N)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91134-58-6,CCRIS,1,-1,,CC(C)COC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+99346-49-3,EPA1,1,-1,"AZAURACIL",Oc1cnnc(O)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1321-74-0,EPA1,0,-1,,C=Cc1ccccc1C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+518-47-8,EPA1,0,-1,"FLUORESCE,FLUORESBI,FLUORESAG,FLUORESNA,FLUORTHIO",Oc1ccc2c(Oc3cc(O)ccc3C24OC(=O)c5ccccc45)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97-90-5,EPA1,0,-1,"ETGLYDIME,POLYMACON",CC(=C)C(=O)OCCOC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+143-07-7,VITIC,0,-1,"BUTYNORAT,LAURATE,PIPERALAU",CCCCCCCCCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1204-41-7,EPA1,1,-1,,Cc1ccccc1c2ccc(N)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75-96-7,VITIC,1,-1,,OC(=O)C(Br)(Br)Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5907-38-0,EPA1,1,-1,"METAMISCA,METAMISEP,METAMIZMG,METAMIZNA",CN(CS(=O)(=O)O)C1=C(C)N(C)N(C1=O)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+70585-50-1,CCRIS,0,-1,,OC(=O)c1cc(I)cc2cccnc12,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+NOCAS_M184,EPA1,1,-1,,ClC(Cl)(Cl)[C@@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106686-67-3,CCRIS,1,-1,,O=S(=O)(Cc1ccccc1)N2C3C2c4ccccc4c5ccccc35,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
+97931-40-3,CCRIS,0,-1,,OC1CCCc2c1c(c3ccc4cccc5ccc2c3c45)[N+](=O)[O-],"FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MUTAT. RES.143(3):173-181, 1985"
+58-56-0,EPA1,0,-1,"ASCORBPYR,METADOXIN,PYRIDOXIN,PYRIDOASP,PYRIDOHCL,PYRIDOXOX,PYRIDSERP",Cc1ncc(CO)c(CO)c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16156-55-1,CCRIS,1,-1,,CC(C)CCOS(=O)(=O)C,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
+17172-88-2,CCRIS,0,-1,,BrC(C(=O)NCc1ccccc1)c2ccccc2,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+4659-45-4,EPA1,1,-1,,ClC(=O)c1c(Cl)cccc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5460-35-5,EPA1,1,-1,,NC1=CC(=O)C(=O)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13615-38-8,CCRIS,1,-1,,Cc1cc(c2ccccc2c1)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
+421-20-5,EPA3,1,-1,,COS(=O)(=O)F,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+38083-17-9,CCRIS,0,-1,"CLIMBAZOL",CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2,"SUNAKAWA,T AND TAKAHASHI,Y, SAFETY EVALUATION OF CLIMBAZOLE(ANTIDANDRUFF AGENTS). I. MUTAGENICITY TESTS OF CLIMBAZOLE, NIPPON KOSHOHINKAGAKKAI 20(4):304-311, 1996"
+58-61-7,CCRIS,0,-1,,Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O,"GUZZIE,PJ, OSHIRO,Y, SOELTER,S, BALWIERZ,PS, YOUNG,RR, GAD,SC ANDPIPER,CE,SELECTION AND EVALUATION OF AN APPROPRIATE MODEL FOR SCREENINGADENOSINE ANALOGS FOR CHROMOSOME ABERRATIONS, TOXICOL. METHODS 1(3):172-187,1991"
+630-20-6,VITIC,0,-1,,ClCC(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+146795-46-2,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2[N+](=O)[O-],"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+78-85-3,EPA1,1,-1,,CC(=C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+790-60-3,EPA1,1,-1,,O1c2c1c3cc4ccccc4cc3c5ccccc25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1836-77-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1,"KITAMORI,S, TANAKA,Y, ISHIGURO,Y AND KONDO,H, MUTAGENICITY OFHERBICIDE CHLORNITROFEN (CNP) AND ITS REDUCTION PRODUCTS, SANGYO EISEIGAKUZASSHI 37(2):143-144, 1995"
+NOCAS_M370,EPA1,0,-1,,CC[C@@H](C)c1ccccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2461-43-0,CCRIS,1,-1,,C(Oc1ccccc1Cc2ccccc2)C3CO3,"ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988"
+10510-77-7,EPA1,1,-1,,CC[n+]1c2ccccc2nc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+53043-28-0,EPA3,1,-1,,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@H](O)C2=CO1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+75586-70-8,EPA1,1,-1,,C[n+]1c2ccccc2cc3ccc(N)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+605-71-0,VITIC,1,-1,,[O-][N+](=O)c1cccc2c(cccc12)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3022-61-5,CCRIS,1,-1,"ACDITHR10",CC(=O)C1c2cccc(O)c2C(=O)c3c(O)cccc13,"MANNISTO,PT, KIRKLAND,D, VILUKSELA,M AND TIKKANEN,L, TOXICOLOGICALSTUDIES WITH DITHRANOL AND ITS 10-ACYL ANALOGS, ARCH. TOXICOL. 59(3):180-185,1986"
+1746-01-6,VITIC,0,-1,"TETRACDIB",Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+92134-97-9,CCRIS,0,-1,,OCC(O)C(O)C(O)C(O)C1SCC(N1N=O)C(=O)O,"UMANO,K, SHIBAMOTO,T, FERNANDO,SY AND WEI,CI, MUTAGENICITY OF2-HYDROXYALKYL-N- NITROSOTHIAZOLIDINES, FOOD CHEM. TOXICOL. 22(4):253-259,1984"
+57-66-9,VITIC,0,-1,"PROBENECI",CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+96-99-1,EPA1,1,-1,,OC(=O)c1ccc(Cl)c(c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4205-90-7,CCRIS,0,-1,"CLONIDINE,CLONIDHBR,CLONIDHCL,CLONIDTOS",Clc1cccc(Cl)c1NC2=NCCN2,"NAKAJIMA,M, KITAZAWA,M, FUJIWARA,M, INOUE,H, ASANO,N AND YAMAKAWA,Y,MUTAGENICITY STUDIES OF CLONIDINE, IYAKUHIN KENKYU 27(9):587-605,1996"
+110-61-2,VITIC,0,-1,"SUCCINONI",N#CCCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+18523-48-3,CCRIS,0,-1,,OC(=O)CN=N#N,"MANGOLD,JB, MISCHKE,MR AND LAVELLE,JM, AZIDOALANINE MUTAGENICITY INSALMONELLA: EFFECT OF HOMOLOGATION AND ALPHA-METHYL SUBSTITUTION, MUTAT. RES.216(1):27-33, 1989"
+406-90-6,EPA3,1,-1,"FLUROXENE",FC(F)(F)COC=C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+136112-69-1,CCRIS,0,-1,,[O-][N+](=O)c1ccc(Nc2[nH]cnc3ncnc23)cc1,"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
+NOCAS_M361,EPA1,0,-1,,OC(=O)C[C@H](Cl)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2657-25-2,CCRIS,0,-1,,Oc1ccc(cc1)C(=O)\C=C\c2ccccc2,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+109-09-1,VITIC,1,-1,,Clc1ccccn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+475-54-7,GENETOX,0,-1,"OOSPOREIN",CC1=C(O)C(=C(C(=O)C1=O)C2=C(O)C(=C(C)C(=O)C2=O)O)O,"REPORT (LSU-5612):14 PP,1978"
+2872-48-2,EPA1,1,-1,,COc1cc(N)c2C(=O)c3ccccc3C(=O)c2c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M105,EPA1,1,-1,,C[C@@H](CN(C[C@H](C)OC(=O)C)N=O)OC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105360-93-8,EPA1,1,-1,,Oc1cc2ccc3cccc4ccc(n1)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+120812-52-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3ccc(c4c5CCCCc5c1c2c34)[N+](=O)[O-],"FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989"
+999-97-3,VITIC,0,-1,,C[Si](C)(C)N[Si](C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+963-89-3,VITIC,1,-1,,Cc1ccc2nc3c(ccc4ccccc34)c(C)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7627-38-5,VITIC,1,-1,,ClCc1cnc(Cl)nc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+146795-27-9,CCRIS,1,-1,,COc1cccc(NC(=O)c2csc(c2)[N+](=O)[O-])c1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+116-85-8,EPA1,1,-1,,Nc1ccc(O)c2C(=O)c3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+92-52-4,VITIC,0,-1,"BIPHENYL,DR0038586",c1ccc(cc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+71400-33-4,EPA1,1,-1,,[O-][N+](=O)c1ccc2Oc3cc(ccc3Oc2c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105453-67-6,CCRIS,1,-1,,OC1C(O)c2cc3c(ccc4ccccc34)cc2c5ccccc15,"PLATT,KL, SCHOLLMEIER,M, FRANK,H AND OESCH,F, STEROSELECTIVEMETABOLISM OF DIBENZ[A,H]ANTHRACENE TO TRANS-DIHYDRODIOLS AND THEIR ACTIVATIONTO BACTERIAL MUTAGENS, ENVIRON. HEALTH PERSPECT. 88:37-41, 1990"
+517-82-8,CCRIS,1,-1,"ECHINOCHM,ECHINOCHR,HISTOCHRO",CCC1=C(O)C(=O)c2c(O)c(O)c(O)c(O)c2C1=O,"LEBEDEV,AV LEVITSKAYA,EL TIKHONOVA,EV AND IVANOVA,MV, ANTIOXIDANTPROPERTIES, AUTOOXIDATION, AND MUTAGENIC ACTIVITY OF ECHINOCHROME A COMPAREDWITH ITS ETHERIFIED DERIVATIVE, BIOCHEMISTRY (MOSCOW, RUSS. FED.) 66(8):885-893,2001"
+110-85-0,VITIC,0,-1,"72-70,PIPERAHCL,PIPERAZHI,PIPERAZPH",C1CNCCN1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+138580-44-6,EPA1,1,-1,,Cc1nc2C(=O)C=CC(=O)c2c3[nH]c4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54755-20-3,CCRIS,1,-1,,Cc1ccc2c(cccc2c1)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
+33100-27-5,EPA1,0,-1,"15CROWN5",C1COCCOCCOCCOCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13707-88-5,CCRIS,0,-1,"ALPRENOLO,ALPRENHCL",CC(C)NCC(O)COc1ccccc1CC=C,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
+91259-16-4,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3cccc4c5ccccc5c1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78-34-2,EPA3,1,-1,,CCOP(=S)(OCC)S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+106-24-1,CCRIS,0,-1,"GERANIOL",CC(=CCC\C(=C\CO)\C)C,"KONO,M, YOSHIDA,Y, ITAYA,Y, SHIMOBO,K, YOSHIKAWA,K, TERASHITA,T ANDSHISHIYAMA,J, ANTIMICROBIAL ACTIVITY AND MUTAGENICITY OF ALLYL ISOTHIOCYANATESAND SEVERAL ESSENTIAL OILS FROM SPICES, KINKI DAIGAKU NOGAKUBU KIYO 28:11-19,1995"
+89-61-2,VITIC,1,-1,,[O-][N+](=O)c1cc(Cl)ccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7083-63-8,EPA1,1,-1,,Nc1cccc2Cc3ccccc3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+39932-99-5,CCRIS,0,-1,,CC12CCC3C(CCC4CC(O)CCC34C)C1CCC(=O)N2,"VOUTSINAS,G, KAPPAS,A, DEMOPOULOS,NA AND CATSOULACOS,P, MUTAGENICACTIVITY OF THE ANTITUMOUR AGENT HOMO-AZA-STEROIDAL ESTER OFP-N,N-BIS(2-CHLOROETHYL) AMINOPHENOXYACETIC ACID (NSC 294859) IN THESALMONELLA/MICROSOME ASSAY, MUTAGENESIS 8(5):431-435, 1993"
+4465-94-5,EPA1,1,-1,,OCCCNP(=O)(O)N(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+115-20-8,GENETOX,1,-1,"TRICLETHA",OCC(Cl)(Cl)Cl,"PROC NATL ACAD SCI USA 72:5135-5139,1975"
+149862-55-5,CCRIS,0,-1,,CCCCNc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+103-70-8,VITIC,0,-1,,O=CNc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+29743-15-5,EPA1,1,-1,,CCCCOc1ccc(\C=N\c2ccc(CC)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+490-91-5,EPA1,0,-1,"DR9502016",CC(C)C1=CC(=O)C(=CC1=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+766-40-5,CCRIS,1,-1,,OC1OC(=O)C(=C1Cl)Cl,"HYTTINEN,JMT, NIITTUYKOSKI,M AND JANSSON,K,LACK OF UNIFORMITY IN THEMUTATIONAL SPECTRA OF CHLOROHYDROXYFURANONES IN SALMONELLA TYPHIMURIUM STRAINTA100, MUTAGENESIS 10(4):321-323, 1995"
+396-30-5,EPA1,1,-1,,Fc1ccc2ncccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+100-13-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc(C=C)cc1,"MULLEN,CA, RASHID,KA AND MUMMA,RO, MUTAGENIC POTENCY OF SOMECONJUGATED NITROAROMATIC COMPOUNDS AND ITS RELATIONSHIP TO STRUCTURE, MUTAT.RES. 188(4): 267-274, 1987"
+52101-36-7,CCRIS,0,-1,,COC(=O)c1occ(c2ccccc2)c1c3ccccc3,"ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986"
+25843-45-2,EPA2,1,-1,"AZOXYMETH",CN=[N+](C)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+30039-44-2,EPA1,1,-1,,CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88-85-7,EPA2,0,-1,"DINOSEB",CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+83996-50-3,EPA1,1,-1,"AMBAMUSTI",CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1cccc(c1)N(CCCl)CCCl)NC(=O)[C@@H](N)Cc2ccc(F)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+23102-68-3,CCRIS,1,-1,,O1C2C1c3cscc3c4cscc24,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+62895-88-9,CCRIS,0,-1,,CC(C)OC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OC(C)C)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
+113163-21-6,CCRIS,1,-1,,OC1C=Cc2c(ccc3cccnc23)C1O,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
+25082-33-1,EPA1,1,-1,,c1ccc2cc3c(ccc4ccncc34)cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1143-38-0,VITIC,0,-1,"DITHRANOL",Oc1cccc2Cc3cccc(O)c3C(=O)c12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+479-27-6,EPA1,1,-1,,Nc1cccc2cccc(N)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+158366-45-1,CCRIS,1,-1,,CC(=O)c1cccn1[N+](=O)[O-],"WANG,CJ, LIN,YL AND LIN,JK, MUTAGENICITY AND CYTOTOXICITY OFNITROPYRROLE COMPOUNDS DERIVED FROM THE REACTION OF 2-ACETYLPYRROLE WITHNITRITE, FOOD CHEM. TOXICOL. 32(9):839-844, 1994"
+100-53-8,CCRIS,0,-1,,SCc1ccccc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION  CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING  CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF  THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL),1997"
+133561-39-4,CCRIS,1,-1,,Nc1ccc(c2ccc(cc2N)[N+](=O)[O-])c(c1)[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K, YAMANAKA,Y, ISHIHARA,M, SHINYA,M, TAKAHASHI,KAND WATANABE,T, STUDIES ON THE STRUCTURE ELUCIDATION OF MUTAGENIC METABOLITES OF2,4-DINITROBIPHENYL DERIVATIVES AGAINST SALMONELLA TYPHIMURIUM TA98, EISEIKAGAKU 37(3):229-238, 1991"
+42522-72-5,EPA3,1,-1,,Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C24OS(=O)(=O)c5ccccc45)c1Br,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+103-89-9,EPA3,1,-1,"ACETOLUIP",CC(=O)Nc1ccc(C)cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+122365-34-8,CCRIS,1,-1,,Nc1ncnc2c1ncn2C(c3ccccc3)c4ccccc4,"GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993"
+69304-47-8,CCRIS,0,-1,,OCC1OC(CC1O)N2C=C(\C=C\Br)C(=O)NC2=O,"MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-FORSCH.38(12):1820-1824, 1988"
+220168-52-5,CCRIS,1,-1,,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccc(cc3)C#N,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+118353-05-2,CCRIS,0,-1,,Nc1nc(O)c2ncn(C3CC(CO)C=C3)c2n1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y90"
+55481-88-4,CCRIS,1,-1,"MOLLUGIN",COC(=O)c1c(O)c2ccccc2c3OC(C)(C)C=Cc13,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
+1663-39-4,EPA1,0,-1,,CC(C)(C)OC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4368-56-3,EPA1,0,-1,,Nc1c2C(=O)c3ccccc3C(=O)c2c(NC4CCCCC4)cc1S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M160,EPA1,1,-1,,CCCC[C@@H]1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+10318-26-0,VITIC,1,-1,,O[C@H](CBr)[C@H](O)[C@H](O)[C@@H](O)CBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+161697-01-4,EPA1,1,-1,,CCc1nc2ccc(NC)c(C)c2nc1CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60110-37-4,CCRIS,0,-1,,CC(C)(Br)C(=O)NCc1ccccc1,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+868-85-9,EPA2,1,-1,,COP(=O)OC,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+127-07-1,EPA1,1,-1,"HYDROXURE",NC(=O)NO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+28553-12-0,VITIC,0,-1,,CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+14953-63-0,CCRIS,1,-1,,Cn1cnc(c2ccccc2)c1[N+](=O)[O-],"EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988"
+98033-23-9,EPA1,1,-1,,CNc1ccc2ccc3ccc(O)cc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+93261-88-2,CCRIS,1,-1,,[O-][N+](=O)c1oc(C(=O)CBr)c(c2ccccc2)c1c3ccccc3,"ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986"
+91-44-1,VITIC,0,-1,,CCN(CC)c1ccc2C(=CC(=O)Oc2c1)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+146795-39-3,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2cccc(Cl)c2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+602-64-2,EPA1,1,-1,"ANTHRAGOL",Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+591-35-5,VITIC,0,-1,,Oc1cc(Cl)cc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+24463-19-2,EPA1,1,-1,,ClCc1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+103630-35-9,CCRIS,0,-1,,CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C3=C2C(=O)C(C)(O)C3,"ROJANAPO,W, PIMBUA,J, GLINSUKON,T, NAENGCHOMNONG,W ANDTHEBTARANONTH,Y, FAILURE OF DITERPENES FROM JATROPHA CURCAS TO INDUCE MUTATIONIN SALMONELLA TYPHIMURIUM TA98 AND TA100, RES. COMMUN. CHEM. PATHOL. PHARMACOL.58(3):397-400, 1987"
+109-65-9,CCRIS,1,-1,"BUTYLBROM",CCCCBr,"SIMMON,VF, KAUHANEN,K AND TARDIFF,RG, MUTAGENIC ACTIVITY OF CHEMICALSIDENTIFIED IN DRINKING WATER, DEV. TOXICOL. ENVIRON. SCI. 2:249-258,1977"
+95-93-2,EPA1,0,-1,,Cc1cc(C)c(C)cc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+136861-01-3,CCRIS,1,-1,,Nc1cc(N)c(c2ccccc2)c(c1)[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K, YAMANAKA,Y, ISHIHARA,M, SHINYA,M, TAKAHASHI,KAND WATANABE,T, STUDIES ON THE STRUCTURE ELUCIDATION OF MUTAGENIC METABOLITES OF2,4-DINITROBIPHENYL DERIVATIVES AGAINST SALMONELLA TYPHIMURIUM TA98, EISEIKAGAKU 37(3):229-238, 1991"
+146795-32-6,CCRIS,1,-1,,CCc1cccc(NC(=O)c2csc(c2)[N+](=O)[O-])c1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+22216-66-6,CCRIS,1,-1,,COc1ccc([Se]c2ccc(OC)cc2)cc1,"MASLAT,AO AND KHALIL,AM, MUTAGENIC EFFECTS OF TWO SUSPECTEDANTICARCINOGENIC ORGANOSELENIUM COMPOUNDS IN SALMONELLA TYPHIMURIUM, TOXICOL.ENVIRON. CHEM. 33(1-2):23-29, 1991"
+NOCAS_M248,EPA1,1,-1,,N1[C@@H]2[C@H]1c3cccc4cccc2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+129-79-3,VITIC,1,-1,,[O-][N+](=O)c1ccc2c(c1)C(=O)c3cc(cc(c23)[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+119-41-5,EPA1,0,-1,"EFLOXATE",CCOC(=O)COc1ccc2C(=O)C=C(Oc2c1)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M318,EPA1,0,-1,,Clc1ccc(CO[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-02-1,VITIC,0,-1,,c1ccsc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+420-46-2,EPA1,0,-1,,CC(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+688-74-4,VITIC,0,-1,,CCCCOB(OCCCC)OCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+105-95-3,CCRIS,0,-1,,O=C1CCCCCCCCCCCC(=O)OCCO1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION  CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING  CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF  THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL),1997"
+13010-07-6,CCRIS,1,-1,,CCCN(N=O)C(=N)N[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+64-18-6,VITIC,0,-1,"FORMATEAL,CAFORMATE,FORMATEPB,FORMATE,DR0005598,FORMATENA",OC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+76002-91-0,CCRIS,1,-1,,CC(C)(c1ccc(OCC(O)CO)cc1)c2ccc(OCC3CO3)cc2,"SUEIRO,RA ARAUJO,M SUAREZ,S AND GARRIDO,MJ,MUTAGENIC POTENTIAL OFBISPHENOL A DIGLYCIDYL ETHER (BADGE) AND ITS HYDROLYSIS-DERIVED PRODUCTS IN THEAMES SALMONELLA ASSAY, MUTAGENESIS 16(4):303-307, 2001"
+97-23-4,VITIC,1,-1,"DICLPHEN",Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+74-83-9,VITIC,1,-1,,CBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+96346-61-1,CCRIS,0,1,,CN(C)c1ccc(cc1)C2CC3(C)C(CCC3(O)CCCO)C4CCC5=CC(=O)CCC5=C24,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
+97975-05-8,CCRIS,0,-1,,OCC1OC(CC1O)N2C=C(CCCCl)C(=O)NC2=O,"MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-FORSCH.38(12):1820-1824, 1988"
+123-72-8,VITIC,0,-1,,CCCC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+106532-68-7,CCRIS,1,-1,,CCCCCC(=O)\N=C\1/SN(C(=O)CCCCC)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+54357-08-3,CCRIS,1,-1,,Cc1ccc2cc(ccc2c1)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
+1124-33-0,CCRIS,1,-1,,[O-][N+](=O)c1cc[n+]([O-])cc1,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+87-68-3,VITIC,0,-1,,ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+25003-82-1,EPA1,1,-1,,c1ccc2c(c1)ccc3cc4cnccc4cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+61064-66-2,EPA1,1,-1,,ClNc1ccc2c(Cc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98046-75-4,CCRIS,1,-1,,[O-][N+](=O)c1cnc2c(c1)nc3ccccn23,"N'GOY,K, SAINT-RUF,G AND DE MEESTER,C, MUTAGENICITY OF SOMEDERIVATIVES OF DIPYRIDO[1,2-A:3',2'-D]IMIDAZOLES IN SALMONELLA TYPHIMURIUM WITHMETABOLIC ACTIVATION"
+18028-55-2,EPA1,1,-1,,Cc1ccc(C)c2c3ccccc3[nH]c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+92130-56-8,CCRIS,0,-1,,Cc1cc2ncccc2c3ncn(C)c13,"GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984"
+480-54-6,EPA3,1,-1,,C\C=C/1\C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+712-12-9,CCRIS,0,-1,,CC(C)CNc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+42135-22-8,EPA1,1,-1,,[O-][N+](=O)c1ccc2C(=O)c3ccccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+153-78-6,EPA1,1,-1,,Nc1ccc2c(Cc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17309-86-3,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccc3[nH]ncc3c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+49852-85-9,EPA1,1,-1,,BrCc1c2ccccc2c3ccc4cccc5ccc1c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+836-37-3,CCRIS,1,-1,,COC(=O)\C(=C\c1oc(cc1)[N+](=O)[O-])\C#N,"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+15254-64-5,EPA1,1,-1,,Cc1cc(C)c2c(ccc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+619-17-0,EPA2,1,-1,,Nc1cc(ccc1C(=O)O)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+513-85-9,CCRIS,0,-1,,CC(O)C(C)O,"IWATA,T, KOKUBA,S, ARIGA,F, HIRAMATSU,Y, NOSE,T AND AOYAMA,T,MUTAGENICITY OF LENAMPICILLIN HYDROCHLORIDE (KBT-1585)B AND ITS METABOLITES,CHEMOTHERAPY 32(SUPPL. 8):153-160, 1984"
+41340-19-6,CCRIS,0,-1,,CCC1(CC(=O)O)OCCc2c1[nH]c3c(C)cccc23,"IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITY OF ETODOLAC, OYO YAKURI40(6):747-757, 1990"
+3811-71-0,EPA1,1,-1,,Nc1cc(N)c(cc1N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(O)c(c4)C(=O)O)N=Nc5ccc(cc5)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95969-40-7,CCRIS,0,-1,"MPTP-NO",C[N+]1([O-])CCC(=CC1)c2ccccc2,"CASHMAN,JR, MUTAGENICITY OF MPTP(1-METHYL-4-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE) AND ITS METABOLITES, TOXICOLOGY43(2):173-182, 1987"
+6534-28-7,EPA3,1,-1,,CC(=O)Nc1ccc(NC(=O)C)c2C(=O)c3ccccc3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+357-57-3,EPA3,0,-1,,COc1cc2N3[C@H]4[C@@H]5[C@@H](CC3=O)OCC=C6CN7CC[C@]4([C@H]7C[C@@H]56)c2cc1OC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+83407-42-5,CCRIS,0,-1,,CNc1c(C)cc2ncccc2c1N,"GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984"
+24953-56-8,CCRIS,0,-1,,COc1nncc2ccccc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+83905-01-5,CCRIS,0,-1,,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,"AMACHER,DE, ELLIS,JH,JR, JOYCE,AJ, MUEHLBAUER,PA, TURNER,GN,WAHRENBURG,MG, HOLDEN,HE AND RAY,VA, PRECLINICAL TOXICOLOGY STUDIES WITHAZITHROMYCIN GENETIC TOXICOLOGY EVALUATION, MUTAT. RES. 300(2):79-90,1993"
+321-14-2,EPA1,0,-1,,OC(=O)c1cc(Cl)ccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+62641-67-2,EPA3,1,-1,,C[C@H]1CN(N=O)C(=O)NC1=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+94500-44-4,EPA1,1,-1,,ClCc1cc2c3ccccc3cc4ccc5cccc1c5c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6223-35-4,EPA1,0,-1,"GUAIASUL3,GUALENATE",CC(C)c1ccc(C)c2c(cc(C)c2c1)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+100-17-4,CCRIS,1,-1,,COc1ccc(cc1)[N+](=O)[O-],"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+NOCAS_M212,EPA1,1,-1,,O1[C@@H]2C=Cc3c(ccc4c5C=Cc6cccc(cc34)c56)[C@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+63642-50-2,EPA3,1,-1,,O=C1CCCc2c1ccc3c2ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+108-45-2,VITIC,1,-1,"PHENYLENM",Nc1cccc(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+140-79-4,EPA2,1,-1,"DINITROSP",O=NN1CCN(CC1)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+56-93-9,VITIC,0,-1,"BENZALKON,BZTRIMEAM",C[N+](C)(C)Cc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3173-72-6,CCRIS,0,-1,,O=C=Nc1cccc2c(cccc12)N=C=O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+112-55-0,VITIC,0,-1,,CCCCCCCCCCCCS,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13395-02-3,EPA1,1,-1,"ARISTOLA1",COc1cccc2c1cc3NC(=O)c4cc5OCOc5c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+505-29-3,EPA1,1,-1,,C1CSCCS1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M67,EPA1,1,-1,,NC(=O)C1(O[C@H]1C(=O)c2ccccc2)C(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101328-75-0,EPA1,1,-1,,CCCCCn1cc2C[C@@H]3[C@H](C=C(C)CN3C)c4cccc1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+838-88-0,VITIC,1,-1,,Cc1cc(Cc2ccc(N)c(C)c2)ccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+75-87-6,VITIC,1,-1,"CHLORAL",ClC(Cl)(Cl)C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+16974-10-0,CCRIS,0,-1,,CCCCCC\C=C/CCCCCCOC(=O)C,"ABDEL-GHANI,SB, MARTINEZ-LOPEZ,E, PEREZ-PERTEJO,Y, BAYOUMI,AE,GARCIA-FERNANDEZ,A, BALANA-FOUCE,R AND ORDONEZ,D, CYTOTOXICITY AND MUTAGENICITYOF FOUR INSECT PHEROMONES IN CHO-K1 CELLS, BULL. ENVIRON. CONTAMIN. TOXICOL.73(6):963-970, 2004"
+135-76-2,CCRIS,0,-1,,Oc1ccc2c(cccc2c1)S(=O)(=O)O,"YAMADA,M, KATO,Y, NAKAMURA,M AND ITO,Y, MUTAGENICITY STUDY OF SUNSETYELLOW FCF AND IT'S IMPURITY, FOODS FOOD INGREDIENTS J. JPN. 164:93-99,1995"
+5975-78-0,CCRIS,0,-1,"ZEARALANO",CC1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1,"INGEROWSKI,GH, SCHEUTWINKEL-REICH,M AND STAN,HJ, MUTAGENICITY STUDIESON VETERINARY ANABOLIC DRUGS WITH THE SALMONELLA/MICROSOME TEST, MUTAT. RES.91(2):93-98, 1981"
+56-53-1,EPA2,0,-1,"DIETHYLST",CC\C(=C(\CC)/c1ccc(O)cc1)\c2ccc(O)cc2,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+3025-52-3,EPA1,1,-1,,CCN(CC)c1ccc(cc1)N=Nc2ccc(cc2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+580-15-4,EPA1,0,-1,,Nc1ccc2ncccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98-91-9,CCRIS,0,-1,,OC(=S)c1ccccc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+962-58-3,EPA1,1,-1,"DR0034139",CCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4435-53-4,CCRIS,0,-1,,COC(C)CCOC(=O)C,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+299-28-5,CCRIS,0,-1,"SBGLUCONA,CHOLINGLU,FERROGLUC,GLUCONANA,GLUCONATE,FERASTRAL,NSC-93616,PIPERAGLU,GLUCALDRA,KGLUCONAT,GLUCASPNA,STIBOGLNA",OCC(O)C(O)C(O)C(O)C(=O)O,"FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987"
+143603-80-9,CCRIS,1,-1,,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3ccc(O)cc3,"LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICOL. 10(3):151-154,1993"
+2645-07-0,VITIC,1,-1,,OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+108-80-5,EPA3,0,-1,"CYANURATE",O=C1NC(=O)NC(=O)N1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+84030-17-1,CCRIS,0,-1,,Oc1ccc2cc(cc(c2c1N=Nc3ccc(cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,"YAMADA,M, KATO,Y, NAKAMURA,M AND ITO,Y, MUTAGENICITY STUDY OF SUNSETYELLOW FCF AND IT'S IMPURITY, FOODS FOOD INGREDIENTS J. JPN. 164:93-99,1995"
+1253-28-7,CCRIS,0,1,,CCCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12C)C(=O)C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
+55556-85-9,EPA3,1,-1,,O[C@H]1CCCN(C1)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+4252-78-2,VITIC,1,-1,,ClCC(=O)c1ccc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+73215-03-9,CCRIS,1,-1,,[O-][N+](=O)c1ccc(CNc2[nH]cnc3ncnc23)cc1,"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
+13177-25-8,EPA1,1,-1,,Nc1ccc2cccc3c4ccccc4c1c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+37797-31-2,EPA1,1,-1,,CC(=O)OCc1ccc(cc1)N=Nc2ccc(COC(=O)C)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111712-45-9,CCRIS,1,-1,,CC(OP(=O)(OC(C)C(Br)CBr)OC(C)C(Br)CBr)C(Br)CBr,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
+64920-32-7,EPA1,1,-1,,O[C@@H]1C=Cc2ccc3c(ccc4ccccc34)c2[C@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+103946-55-0,CCRIS,1,-1,,C(OCC1CCC2OC2C1)C3CCC4OC4C3,"SCHWEIKL,H SCHMALZ,G AND WEINMANN,W MUTAGENIC ACTIVITY OF STRUCTURALLYRELATED OXIRANES AND SILORANES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.521(1-2):19-27, 2002"
+57309-27-0,CCRIS,0,-1,,CC1(N(O)c2ccccc2C1=O)c3ccccc3,"DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000"
+224-41-9,EPA3,1,-1,,c1ccc2c(c1)ccc3cc4ccc5ccccc5c4cc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+135105-89-4,CCRIS,1,-1,,COc1cc(OC)c2C3C=COC3Oc2c1,"TURMO,E, SANCHEZ-BAEZA,F, BUJONS,J, CAMPS,F, CASELLAS,M, SOLANAS,AMAND MESSEGUER,A, SYNTHESIS AND MUTAGENICITY OF THE AFLATOXIN B1 MODEL 3A,8A-DIHYDRO-4,6-DIMETHOXYFURO[2,3-B]BENZOFURAN AND ITS 2,3-EPOXY DERIVATIVE, J.AGRIC. FOOD CHEM. 39(10):1723-1728, 1991"
+630-16-0,EPA3,1,-1,,BrCC(Br)(Br)Br,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+142044-37-9,EPA1,1,-1,,C[n+]1cccc2[C@@H]3O[C@@H]3C=Cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3585-32-8,EPA1,1,-1,,CNN=NC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+125372-29-4,CCRIS,1,-1,,Cc1cc2ncccc2c3nc(N=N#N)n(C)c13,"WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989"
+133743-71-2,CCRIS,0,-1,,COC(=O)C1=C(C)N=C(C)C(=C(O)OCCc2ccc(cc2)N3CCN(CC3)C(c4ccccc4)c5ccccc5)C1c6cccc(c6)[N+](=O)[O-],"ANDO,N, KOSHIBA,H AND ABE,S, MUTAGENICITY STUDIES OF WATANIDIPINEHYDROCHLORIDE IN BACTERIAL REVERSE MUTATION TEST, IN VITRO CHROMOSOME ABERRATIONTEST AND MOUSE BONE-MARROW MICRONUCLEUS TEST, YAKURI TO CHIRYO25(SUPPL.3):S675-S684, 1997"
+134109-03-8,CCRIS,1,-1,,OC1C=Cc2c(ccc3c(Cl)c4ccccc4cc23)C1O,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
+42286-46-4,EPA1,1,-1,,O=C1C(=O)c2cc3ccccc3c4ccc5cccc1c5c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101021-43-6,EPA1,1,-1,,Cc1ccc2c(ccc3[nH]c4ccc5ccccc5c4c23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2782-91-4,VITIC,0,-1,"TETMTHIOU",CN(C)C(=S)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+63224-45-3,EPA3,1,-1,,CCCCCCCCCCCCCCN(OC(=O)C)c1ccc2c(Cc3ccccc23)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+463-51-4,EPA3,1,-1,,C=C=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+119239-64-4,CCRIS,0,-1,,OC1C(O)c2ccc3c(ccc[n+]3[O-])c2C4OC14,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
+2039-87-4,VITIC,0,-1,,Clc1ccccc1C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+88746-58-1,CCRIS,1,-1,,BrCc1cc2c3ccccc3c4cccc(c1)c24,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):291-302,1991"
+90301-75-0,CCRIS,0,-1,,NC1=NC(=O)N(C=C1CCCl)C2CC(O)C(CO)O2,"MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-FORSCH.38(12):1820-1824, 1988"
+4189-44-0,CCRIS,1,-1,,NC(=S(=O)=O)N,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+191861-18-4,CCRIS,0,-1,,Fc1cnc2c(ccc3ncc(F)cc23)c1,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+299-88-7,CCRIS,0,-1,"BENTIAMIN",C\C(=C(/CCOC(=O)c1ccccc1)\SC(=O)c2ccccc2)\N(Cc3cnc(C)nc3N)C=O,"FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987"
+37364-66-2,EPA1,0,-1,,C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+618-87-1,CCRIS,1,-1,,Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+14918-69-5,EPA1,1,-1,,Oc1c(Cl)c(Cl)c(O)c2C(=O)C=CC(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+27321-96-6,CCRIS,0,1,,CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OCCOCCO,"VIERNSTEIN,H, GOTTWALD,B AND WOTTAWA,A, THE MUTAGENIC POTENTIAL OFPOLYOXYLALKYLENE STEROL ETHERS, OESTERR. FORSCHUNGSZENT. SEIBERSDORF [BER.],REPORT NO. OEFZS-4388, 1-10, 1987"
+172374-59-3,CCRIS,1,-1,,CC(=O)Nc1ccc(Oc2ccc(cc2)N(O)C=O)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
+146795-42-8,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2cccc(Br)c2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+396-31-6,EPA1,0,-1,,Fc1cnc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5437-38-7,VITIC,1,-1,,Cc1cccc(C(=O)O)c1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+122-69-0,CCRIS,1,-1,"STYRACIN",O=C(OC\C=C\c1ccccc1)\C=C\c2ccccc2,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
+3689-24-5,VITIC,1,-1,"SULFOTEPP",CCOP(=S)(OCC)OP(=S)(OCC)OCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+34433-31-3,CCRIS,0,-1,"HI-6",NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1,"PUTNAM,D, SAN,RHC, BIGGER,CA, LEVINE,BS AND JACOBSON-KRAM,D, GENETICTOXICOLOGY ASSESSMENT OF HI-6 DICHLORIDE, ENVIRON. MOL. MUTAGEN. 27(2):152-161,1996"
+117066-35-0,EPA1,0,-1,,O[C@H]1[C@H](O)c2nc3ccc4ccccc4c3cc2c5ccccc15,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1116-40-1,VITIC,0,-1,,CC(C)CN(CC(C)C)CC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+153654-34-3,CCRIS,1,-1,,Oc1c(cc2c3ccccc3[nH]c2c1[N+](=O)[O-])[N+](=O)[O-],"HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993"
+589-15-1,EPA1,0,-1,,BrCc1ccc(Br)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+83-38-5,VITIC,0,-1,,Clc1cccc(Cl)c1C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+102408-26-4,EPA1,1,-1,,CNc1nc2c3cccnc3ccc2n1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+66860-80-8,CCRIS,0,-1,,ClCC1(C(Cl)Cl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl,"STEINBERG,M, KINOSHITA,FK AND BALLANTYNE,M,MUTAGENICITY STUDIES WITHTOXAPHENE CONGENERS, ORGANOHALOGEN COMPD. 35(ANALYSIS, CHLORINATED BORNANES,CHIRAL CONTAMINANTS, POLYMER ADDITIVES AND MONOMERS):243-246, 1998"
+107-15-3,VITIC,1,-1,"DR0004418,ETHYLEDIA,ETHYLEDIH",NCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+153260-24-3,CCRIS,0,-1,,Nc1nc2C3CCCNC3CCc2s1,"JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. MED. CHEM. 28(7-8):547-553, 1993"
+133-37-9,CCRIS,0,-1,,O[C@@H]([C@H](O)C(=O)O)C(=O)O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+54954-12-0,EPA1,1,-1,,OC[C@H]1O[C@@H](Oc2cc(O)cc3Oc4c(O)ccc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+148-79-8,VITIC,1,-1,"TIABENDAZ",c1ccc2[nH]c(nc2c1)c3cscn3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2438-72-4,GENETOX,1,-1,"BUFEXAMAC",CCCCOc1ccc(CC(=O)NO)cc1,"PROC NATL ACAD SCI USA 72:5135-5139,1975"
+5709-67-1,CCRIS,1,-1,,[O-][N+](=O)c1nc2ccccc2[nH]1,"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
+67730-11-4,EPA1,1,-1,,Cc1cccn2c1nc3ccc(N)nc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5855-71-0,CCRIS,1,-1,,Nc1ccc(c2ccc(N)cc2[N+](=O)[O-])c(c1)[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K, YAMANAKA,Y, ISHIHARA,M, SHINYA,M, TAKAHASHI,KAND WATANABE,T, STUDIES ON THE STRUCTURE ELUCIDATION OF MUTAGENIC METABOLITES OF2,4-DINITROBIPHENYL DERIVATIVES AGAINST SALMONELLA TYPHIMURIUM TA98, EISEIKAGAKU 37(3):229-238, 1991"
+159092-81-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)cc(c3ccc(cc23)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+645-09-0,VITIC,1,-1,,NC(=O)c1cccc(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+92-48-8,VITIC,0,-1,"MECUMARI6",Cc1ccc2OC(=O)C=Cc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+53-43-0,CCRIS,0,1,,CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2=O,"WATANABE,K, SASAKI,T AND KAWAKAMI,K, COMPARISONS OF CHEMICALLY-INDUCEDMUTATION AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 AND TA2638,AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY III ANDEVALUATION OF THE USEFULNESS OF THESE STRAINS, MUTAT. RES. 416(3):169-181,1998"
+100-65-2,VITIC,1,-1,,ONc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+153654-32-1,CCRIS,1,-1,,Oc1c(cc2c3cc(ccc3[nH]c2c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993"
+623-10-9,EPA1,1,-1,,Cc1ccc(NO)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91-23-6,EPA2,1,-1,,COc1ccccc1[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+119-39-1,VITIC,0,-1,"PHTHALAZO",Oc1nncc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+88-05-1,EPA1,1,-1,,Cc1cc(C)c(N)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+809-73-4,EPA1,0,-1,,CC(C)(C)C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111070-57-6,EPA1,1,-1,,[O-][N+](=O)c1oc(\C=N\N2C(=O)C=C(C=C2c3ccccc3)c4ccccc4)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+19322-27-1,CCRIS,1,-1,,CC1=C(O)C(=O)CO1,"HIRAMOTO,K, SEKIGUCHI,K, AYUHA,K, ASO-O,R, MORIYA,N, KATO,T ANDKIKUGAWA,K, DNA BREAKING ACTIVITY AND MUTAGENICITY OF SOY SAUCE:CHARACTERIZATION OF THE ACTIVE COMPONENTS AND IDENTIFICATION OF4-HYDROXY-5-METHYL-3(2H)-FURANONE, MUTAT. RES. 359(2):119-132, 1996"
+NOCAS_M260,EPA1,1,-1,,CC[C@@H](Cl)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+31383-81-0,CCRIS,1,-1,,COC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OC)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
+40855-12-7,EPA3,1,-1,,OCCNCc1oc(cc1)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+149396-88-3,CCRIS,1,-1,,COc1cc(C(O)c2ncc([N+](=O)[O-])n2C)c(O)c(c1)C(C)(C)C,"DUBINI,F, RIVIERA,L, SCALTRITO,MM AND BELLOTTI,MG, SUSCEPTIBILITY OFHELICOBACTER PYLORI AND PHARMACOKINETIC PROPERTIES IN MICE OF NEW5-NITROIMIDAZOLE DERIVATIVES DEVOID OF MUTAGENIC ACTIVITY IN THE AMES TEST, J.CHEMOTHER. (FLORENCE) 5(3):168-173, 1993"
+88-89-1,VITIC,1,-1,"AF-64A,BUTAMBENP,PICRATE,PICRATEAG",Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+67604-48-2,CCRIS,0,-1,"NARINGENI",Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y96"
+122-48-5,EPA1,0,-1,"ZINGERONE",COc1cc(CCC(=O)C)ccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+134-72-5,EPA3,0,-1,,CN[C@H](C)[C@@H](O)c1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+62-31-7,EPA2,1,-1,"DOPAMINE,DOPAMIHCL",NCCc1ccc(O)c(O)c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+18829-55-5,CCRIS,1,-1,,CCCC\C=C\C=O,"EDER,E, DEININGER,C, NEUDECKER,T AND DEININGER,D, MUTAGENICITY OFBETA-ALKYL SUBSTITUTED ACROLEIN CONGENERS IN THE SALMONELLA TYPHIMURIUM STRAINTA100 AND GENOTOXICTY TESTING IN THE SOS CHROMOTEST, ENVIRON. MOL. MUTAGEN.19(4):338-345, 1992"
+58086-32-1,EPA1,1,-1,,COC(=O)c1cccc2Oc3c4[C@@H]5C=CO[C@H]5Oc4cc(OC)c3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1845-30-3,CCRIS,0,-1,"VERBENOL",CC1=CC(O)C2CC1C2(C)C,"PODSTAVKOVA,S, MIADOKOVA,E, VLCEK,D, VLCKOVA,V AND KIJOVSKA,L, TESTINGOF THE POTENTIAL GENETIC RISK OF THE CIS-VERBENOL AND A PHEROMONIC MIXTURE, ACTAFAC. RERUM NAT. UNIV. COMENIANAE, FORM. PROT. NAT. 13:37-51, 1990 (PUBL.1991)"
+163930-30-1,VITIC,1,-1,,ICCc1ccc(OCc2ccccc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+143603-75-2,CCRIS,1,-1,,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3cc(OC)c(OC)c(OC)c3,"LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICOL. 10(3):151-154,1993"
+NOCAS_M101,EPA1,1,-1,,[O-][N+](=O)c1ccc(s1)[C@@H]2NC(=O)c3ccccc3N2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+129401-88-3,EPA1,0,-1,,C=CC(=O)N1CCN(CC1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+39565-00-9,EPA3,1,-1,,CC(=O)c1ccc(s1)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+290-37-9,EPA1,0,-1,"PYRAZINE",c1cnccn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2523-37-7,EPA1,1,-1,,CC1c2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+79-94-7,VITIC,0,-1,,CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+107-25-5,VITIC,0,-1,,COC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+152-84-1,CCRIS,0,-1,,OC1COC(OCC2OC(Oc3ccc4C(=O)c5ccccc5C(=O)c4c3O)C(O)C(O)C2O)C(O)C1O,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
+79-43-6,VITIC,1,-1,"DICLACETA",OC(=O)C(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+82-05-3,EPA1,1,-1,"BENZANTHO",O=C1c2ccccc2c3cccc4cccc1c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111712-47-1,CCRIS,1,-1,,CC(Br)C(Br)COP(=O)(OCC(Br)C(C)Br)OCC(Br)C(C)Br,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
+34256-82-1,EPA1,0,-1,,CCOCN(C(=O)CCl)c1c(C)cccc1CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+80-82-0,CCRIS,0,-1,,OS(=O)(=O)c1ccccc1[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+106-30-9,EPA1,0,-1,,CCCCCCC(=O)OCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+39638-32-9,CCRIS,1,-1,,CC(C)(Cl)OC(C)(C)Cl,"SIMMON,VF, KAUHANEN,K AND TARDIFF,RG, MUTAGENIC ACTIVITY OF CHEMICALSIDENTIFIED IN DRINKING WATER, DEV. TOXICOL. ENVIRON. SCI. 2:249-258,1977"
+4792-83-0,CCRIS,0,-1,,CCOc1ccc(cc1)N=[N+]([O-])c2ccc(OCC)cc2,"MCCOY,EC, ROSENKRANZ,HS AND BARTSCH,H, MUTAGENICITY OF THE PHENACETINMETABOLITES: N-HYDROXY-P-PHENETIDINE AND NITROSOPHENETOL IN S. TYPHIMURIUM TA100AND DERIVATIVES DEFICIENT IN NITROREDUCTASE OR O-ACETYLASE: PROBES FOR TESTINGINTRABACTERIAL METABOLIC"
+78448-07-4,EPA1,1,-1,,Oc1ccc2c(ccc3[nH]c4ccc5ccccc5c4c23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+82-50-8,EPA1,1,-1,,OS(=O)(=O)c1cccc2C(=O)c3c(cccc3[N+](=O)[O-])C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M174,EPA1,1,-1,,CC(=C)C(=O)OC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+125157-98-4,CCRIS,1,-1,,CC1C2C(=Nc3ccc(C)cc23)N(C)c4ccccc14,"RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994"
+21638-36-8,CCRIS,1,-1,"NIFURIMID",CC1CN(\N=C\c2oc(cc2)[N+](=O)[O-])C(=O)N1,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+109621-21-8,CCRIS,0,-1,,COC(=O)C(CSCC(Br)c1ccccc1)NC(=O)C,"ZOETEMELK,CEM, MOHN,GR, VAN DER GEN,A AND BREIMER,DD, 1,2-DIBROMOCOMPOUNDS. THEIR MUTAGENICITY IN SALMONELLA STRAINS DIFFERING IN GLUTATHIONECONTENT AND THEIR ALKYLATING POTENTIAL, BIOCHEM. PHARMACOL. 36(11):1829-1835,1987"
+72-57-1,EPA1,1,-1,"TRYPANBLU",Cc1cc(ccc1N=Nc2c(O)c3c(N)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5c(O)c6c(N)cc(cc6cc5S(=O)(=O)O)S(=O)(=O)O)c(C)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+140-49-8,VITIC,1,-1,,CC(=O)Nc1ccc(cc1)C(=O)CCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2832-19-1,EPA1,0,-1,,OCNC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+497841-28-8,VITIC,1,-1,,C[C@@H](Nc1[nH]cnc2nc(cc12)c3ccc(CCl)cc3)c4ccccc4,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+96910-73-5,CCRIS,1,-1,,CC1C=C(C=O)C(=CC2(O)CC(C)(C)CC12)C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
+25956-17-6,EPA1,0,-1,"ALLURARED",COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+57816-08-7,EPA3,1,-1,,C1c2ccc3ccccc3c2Cc4ccc5ccccc5c14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+1149-99-1,CCRIS,1,-1,,CC1=C2C(O)C(C)(CO)C=C2C(=O)C(C)(O)C13CC3,"NAGAO,T, SAITO,K, HIRAYAMA,E, UCHIKOSHI,K, KOYAMA,K, NATORI,S,MORISAKI,N, IWASAKI,S AND MATSUSHIMA,T, MUTAGENICITY OF PTAQUILOSIDE, THECARCINOGEN IN BRACKEN, AND ITS RELATED ILLUDANE-TYPE SESQUITERPENES. I.MUTAGENICITY IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 215(2):173-8,1989"
+624-76-0,EPA3,1,-1,,OCCI,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+14882-94-1,CCRIS,0,-1,,CC(=O)OC(C)(C)C1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C,"SCHIMMER,O, KIEFER,J AND PAULINI,H, INHIBITORY EFFECTS OFFUROCOUMARINS IN SALMONELLA TYPHIMURIUM TA98 ON THE MUTAGENICITY OF DICTAMNINEAND RUTACRIDONE, PROMUTAGENS FROM RUTA GRAVEOLENS L, MUTAGENESIS 6(6):501-506,1991"
+100-03-8,VITIC,0,-1,,OS(=O)c1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+57-41-0,VITIC,0,-1,"PHETOINCA,PHENYTOIN,PHENYTONA",O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+835-64-3,EPA1,0,-1,,Oc1ccccc1c2oc3ccccc3n2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+68268-44-0,CCRIS,0,-1,,CC(C)CN(C(=O)CCCl)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+91-93-0,VITIC,1,-1,,COc1cc(ccc1N=C=O)c2ccc(N=C=O)c(OC)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+74940-61-7,CCRIS,0,-1,,COP(=O)(OC)C(OC(=O)CCl)C(Cl)(Cl)Cl,"KAPPAS,A, VACHKOVA,R, LALCHEV,S, TZONEVA,M AND MARKAKI,M, GENOTOXICITYSTUDIES ON THE ORGANOPHOSPHORUS INSECTICIDE CHLORACETOPHONE, MUTAT. RES.240(3):203-8, 1990"
+393-77-1,CCRIS,0,-1,,Oc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],"MAZZA,G, DACARRO,C, BONFERONI,C AND BONFERONI,B, STUDIES ON THEMUTAGENIC ACTIVITY OF BENZOTRIFLUORIDE AND TWELVE DERIVATIVES IN MICROBIALSHORT-TERM ASSAYS,FARMACO, ED. PRAT. 41(7):215-225, 1986"
+62018-92-2,EPA3,1,-1,,CCCCN(CCC(=O)O)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+25074-67-3,EPA1,1,-1,,Clc1ccc2c(oc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+124878-08-6,CCRIS,1,-1,,COc1cc(OC)c(cc1OC)C2OC2C,"KIM,SG, LIEM,A, STEWART,BC AND MILLER,JA, NEW STUDIES ONTRANS-ANETHOLE OXIDE AND TRANS-ASARONE OXIDE, CARCINOGENESIS 20(7):1303-1307,1999"
+119-26-6,CCRIS,1,-1,,NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+522-06-5,EPA1,1,-1,"FLINDERAM",COc1c2ccoc2nc3c(OC)c4OCOc4cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+119-15-3,VITIC,1,-1,,Oc1ccc(Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+75464-10-7,CCRIS,1,-1,"PRDITHR10",CCC(=O)C1c2cccc(O)c2C(=O)c3c(O)cccc13,"MANNISTO,PT, KIRKLAND,D, VILUKSELA,M AND TIKKANEN,L, TOXICOLOGICALSTUDIES WITH DITHRANOL AND ITS 10-ACYL ANALOGS, ARCH. TOXICOL. 59(3):180-185,1986"
+3626-29-7,EPA1,1,-1,,OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(N=Nc5ccc(O)c(c5)C(=O)O)c6cc(ccc46)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+158729-30-7,CCRIS,0,-1,,[O-][N+](=O)c1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1Cl,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+67274-52-6,CCRIS,1,-1,,CC(=O)N(O)c1ccc(cc1)[N+](=O)[O-],"CORBETT,MD, WEI,CI AND CORBETT,BR, NITROREDUCTASE-DEPENDENTMUTAGENICITY OF P-NITROPHENYLHYDROXYLAMINE AND ITS N-ACETYL AND N-FORMYLHYDROXAMIC ACIDS, CARCINOGENESIS 6(5):727-732, 1985"
+334-48-5,VITIC,0,-1,"CAPRATE,DEDP,JM-280",CCCCCCCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+96563-01-8,CCRIS,0,-1,,NC(CSC(F)(F)C(F)Cl)C(=O)O,"VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FORMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988"
+482-27-9,EPA1,0,-1,"ISOPIMPIN",COc1c2OC(=O)C=Cc2c(OC)c3ccoc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1563-66-2,EPA1,0,-1,"CARBOFURA",CNC(=O)Oc1cccc2CC(C)(C)Oc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108283-47-2,CCRIS,1,-1,,CC(C)(C)OC(=O)C(N)CN=N#N,"LAVELLE,JM AND MANGOLD,JB, STRUCTURE-ACTIVITY RELATIONSHIPS OF THEAZIDE METABOLITE, AZIDOALANINE, IN S. TYPHIMURIUM, MUTAT. RES. 177(1):27-33,1987"
+94-80-4,VITIC,0,-1,,CCCCOC(=O)COc1ccc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+634-67-3,EPA1,0,-1,,Nc1ccc(Cl)c(Cl)c1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+31647-36-6,EPA1,1,-1,,Cc1cc2cccc3ccc4c5ccccc5cc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1574-41-0,CCRIS,0,-1,,C\C=C/C=C,"MADHURSREE,B GOTO,S OHKUBO,T TIAN,H ANDO,F FUKUHARA,M TOHKIN,M ANDWATANABE,I, MUTAGENICITY TESTING OF 1,3-BUTADIENE, 1,4-PENTADIENE-3-OL,ISOPRENE-2,4-HEXADIENE, CIS- AND TRANS-PIPERYLENE, J. HEALTH SCI. 48(1):73-78,2002"
+611-33-6,EPA1,1,-1,,Clc1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+65271-80-9,EPA1,1,-1,"MITOXANTR,MITOXAHCL",OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+341-69-5,EPA3,0,-1,,CN(C)CCO[C@H](c1ccccc1)c2ccccc2C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+NOCAS_M231,EPA1,1,-1,,CCc1c(O)ccc2c3CCO[C@@](CC)(CC(=O)O)c3[nH]c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+57-83-0,EPA1,0,1,,CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+603-02-1,EPA1,1,-1,,Cc1ccc(c(C)c1[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6300-61-4,EPA3,1,-1,,Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)O)c(N)cc1N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+5141-20-8,CCRIS,1,-1,"LIGHTGRSF",CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)O)C=C3)c5ccc(cc5)S(=O)(=O)O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
+13177-26-9,EPA1,1,-1,,Nc1cc2c3ccccc3c4cccc(c1)c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+10567-95-0,EPA1,1,-1,,Cc1cc2c(C)c3ccccc3nc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+488-11-9,CCRIS,1,-1,,OC(=O)\C(=C(/Br)\C=O)\Br,"LALONDE,RT AND LEO,HR, INTERACTIVE CHLORINE-BY-BROMINE ANDHYDROGEN-BY-HYDROXYL GROUP REPLACEMENT EFFECTS IN 2(5H)-FURANONE MUTAGENICITY,CHEM. RES. TOXICOL. 7(6):779-783, 1994"
+141-84-4,VITIC,0,-1,"RHODANINE",O=C1CSC(=S)N1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+58632-95-4,CCRIS,0,-1,,CC(C)(C)OC(=O)O\N=C(/C#N)\c1ccccc1,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
+106-95-6,VITIC,1,-1,,BrCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+314-40-9,GENETOX,0,-1,,CCC(C)N1C(=O)NC(=C(Br)C1=O)C,"REPORT (LSU-5612):14 PP,1978"
+53757-28-1,CCRIS,1,-1,,[O-][N+](=O)c1oc(cc1)c2cscn2,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+2315-20-0,EPA3,1,-1,,NC(=N)NN=C(\C=C/c1oc(cc1)[N+](=O)[O-])\C=C/c2oc(cc2)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+NOCAS_M526,EPA1,0,-1,,ClC1=C(Cl)[C@@]2(Cl)[C@H]3COS(=O)OC[C@@H]3[C@]1(Cl)C2(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+120-82-1,VITIC,0,-1,,Clc1ccc(Cl)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M456,EPA1,0,-1,,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N6CCOC[C@H]6C#N)c4c(O)c3C(=O)c12)C(=O)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98736-45-9,CCRIS,1,-1,,COc1cccc(CN(C)N=O)c1,"SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986"
+13007-92-6,VITIC,0,-1,"FEPENTACA,NICO",[C-]#[O+],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+38915-38-7,EPA1,1,-1,,CCCCOc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-69-0,EPA3,1,-1,,Cc1cc(C)cc(N)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+58-90-2,VITIC,0,-1,,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2598-29-0,EPA1,0,-1,,CC(=O)Oc1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+34522-72-0,CCRIS,1,-1,,Fc1cc(F)c2cccnc2c1,"KATO,T, SAEKI,K, KAWAZOE,Y AND HAKURA,A, EFFECTS OF OLIGOFLUORINESUBSTITUTION ON THE MUTAGENICITY OF QUINOLINE: A STUDY WITH TWELVEFLUOROQUINOLINE DERIVATIVES, MUTAT. RES. 439(2):149-157, 1999"
+3179-47-3,VITIC,0,-1,,CCCCCCCCCCOC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+579-07-7,EPA1,0,-1,,CC(=O)C(=O)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+27532-75-8,EPA1,1,-1,,Cc1ccc2cc3ccccc3c(C)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+958-09-8,CCRIS,0,-1,,Nc1ncnc2c1ncn2C3CC(O)C(CO)O3,"INOUE,T, MURAKAMI,K AND FUFII,T, MUTAGENIC POTENTIAL OF CORDYCEPIN(3'-DEOXYADENOSINE) IN SALMONELLA AND SOYBEAN TESTER STRAINS, MUTAT. RES.174(3):179-182, 1986"
+75-33-2,VITIC,0,-1,,CC(C)S,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4985-70-0,EPA1,0,-1,,Clc1cccc2cc3ccccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+72076-98-3,EPA1,1,-1,,c1ccc2c(c1)cc3sc4cccc5ccc2c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91598-91-3,EPA1,1,-1,,CC(=O)Nc1ccc2ccc3c(O)ccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+81-48-1,VITIC,0,-1,,Cc1ccc(Nc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+86412-49-9,CCRIS,0,-1,,CC(=O)N(O)c1ccc(Cl)c(Cl)c1,"MCMILLAN,DC, SHADDOCK,JG, HEFLICH,RH, CASCIANO,DA AND HINSON,JA,EVALUATION OF PROPANIL AND ITS N-OXIDIZED DERIVATIVES FOR GENOTOXICITY IN THESALMONELLA TYPHIMURIUM REVERSION, CHINESE HAMSTER OVARY/HYPOXANTHINE GUANINEPHOSPHORIBOSYL TRANSFERASE, AND RAT HEPATOCYTE/DNA REPAIR ASSAYS, FUNDAM. APPL.TOXICOL. 11(3): 429-439, 1988"
+160543-04-4,CCRIS,1,-1,,OCc1ccc2nc3c(ccc4ccccc34)c(CO)c2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
+27946-19-6,CCRIS,1,-1,,ClC(C(=O)NCc1ccccc1)c2ccccc2,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+8065-41-6,EPA1,0,-1,,C[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3268-87-9,VITIC,0,-1,,Clc1c(Cl)c(Cl)c2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4494-26-2,CCRIS,0,-1,,OCC1OC(CC1O)N2C=C(C=O)C(=O)NC2=O,"PATEL,U, BHIMANI,R AND FRENKEL,K, MECHANISM OF MUTAGENICITY BY5-HYDROPEROXYMETHYL-2'-DEOXYURIDINE, AN INTERMEDIATE PRODUCT OF IONIZINGRADIATION, IN BACTERIA. HPMDU BACTERIAL MUTAGENICITY AND OXIDATION OF DNA BASES,MUTAT. RES. 283(2):145-156, 1992"
+1689-71-0,CCRIS,0,-1,"STILBENEO",O1C(C1c2ccccc2)c3ccccc3,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+94500-53-5,CCRIS,0,-1,,OCc1cc2cccc3ccc4cc5ccccc5c1c4c23,"BALL,JC, FOXALL-VANAKEN,S, LEON,AA, DAUB,GH AND JAGT,DLV, 11-AND 12-CHLOROMETHYLBENZO[A]PYRENE ARE POTENT DIRECT-ACTING MUTAGENS IN THE AMES ASSAY,MUTAT. RES. 142(4):141-144, 1985"
+145627-70-9,CCRIS,1,-1,,OC1C(O)c2ccc3c4CCCc4ccc3c2C5OC15,"PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOGENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993"
+21655-84-5,EPA1,1,-1,"C-383",Cc1nccc2c3ccccc3[nH]c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+144605-96-9,CCRIS,1,-1,,COC(=O)C1Cc2c([nH]c3ccc(cc23)[N+](=O)[O-])C(C)N1N=O,"SALVI,NA, CHOUGHULEY,AS, SHETTY,TK AND BHATTACHARYA,RK, NITROSATIONAND MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE DERIVATIVES, TOXICOL. ENVIRON.CHEM. 36(1-2):47-56, 1992"
+14097-03-1,CCRIS,1,-1,,CCN(CC[N+](C)(C)C)c1ccc(cc1)N=Nc2ccc(cc2Cl)[N+](=O)[O-],"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
+35231-44-8,EPA1,0,-1,,COc1ccc2C(=CC(=O)Oc2c1)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+120209-97-4,EPA1,1,-1,,Nc1ccc2nc3cc(N)ccc3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+389104-59-0,CCRIS,0,-1,,CC(C)(C)c1c(N)ccc2c1Cc3ccccc23,"GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTAT. RES. 498(1-2):19-37,2001"
+91-20-3,VITIC,0,-1,"NAPHTHALE",c1ccc2ccccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+150-76-5,VITIC,0,-1,"MEQUINOL",COc1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98033-22-8,EPA1,1,-1,,CN1CCc2c1ccc3ccc4ccc(O)cc4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+132742-04-2,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3c4C=CCCc4cc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M534,EPA1,0,-1,,C[C@@H](O)CNC[C@@H](C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51-17-2,VITIC,0,-1,"BENZIMIDA",c1ccc2[nH]cnc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+66850-95-1,CCRIS,0,-1,,OC(=O)CCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984"
+152-20-5,EPA1,0,-1,,COP(=O)(OC)SC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+19020-26-9,CCRIS,0,-1,,CCc1ccnc2ccccc12,"SAEKI,K, TAKAHASHI,K AND KAWAZOE,Y, POTENT MUTAGENIC POTENTIAL OF4-METHYLQUINOLINE: METABOLIC AND MECHANISTIC CONSIDERATIONS, BIOL. PHARM. BULL.19(4):541-546, 1996"
+54556-98-8,EPA1,0,-1,"PROPIVERI,PROPIVHCL",CCCOC(C(=O)OC1CCN(C)CC1)(c2ccccc2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+34430-24-5,CCRIS,0,-1,,CCC[CH-][N+](=O)[O-],"CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSAY, MUTAT. RES.261(3):197-207, 1991"
+843-55-0,EPA1,0,-1,,Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+42509-80-8,EPA1,1,-1,,CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2393-18-2,CCRIS,0,-1,,Nc1ccc(\C=C\C(=O)O)cc1,"EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991"
+352-11-4,EPA1,0,-1,,Fc1ccc(CCl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95-63-6,EPA1,0,-1,,Cc1ccc(C)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+627-03-2,EPA1,0,-1,"POLYDIOXA",CCOCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+39501-62-7,CCRIS,1,-1,,ONc1ccc(Oc2ccccc2)cc1,"GUPTA,RL, DEY,DK AND JUNEJA,TR, MUTAGENICITY OF 4-NITRODIPHENYL ETHERAND ITS METABOLITES, TOXICOL. LETT. 34(1):13-21, 1986"
+150-30-1,CCRIS,0,-1,,NC(Cc1ccccc1)C(=O)O,"WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997"
+91-95-2,EPA1,1,-1,,Nc1ccc(cc1N)c2ccc(N)c(N)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78996-87-9,CCRIS,1,-1,,Cc1cc2c(O)cccc2c3cc4ccccc4cc13,"MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985"
+81840-15-5,EPA1,0,-1,"DR9805258",COc1ccc(cc1OC)C(=O)N2CCN(CC2)c3ccc4NC(=O)CCc4c3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105-54-4,EPA1,0,-1,"DR9601704",CCCC(=O)OCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4560-58-1,CCRIS,0,1,,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(=O)C12C,"MORI,Y, NII,H, MASUDA,A, MIZUMOTO,K, KONISHI,Y, UNE,M AND HOSHITA,T,ABSENCE OF MUTAGENIC ACTION OF 5BETA-CHOLAN-24-OIC ACID DERIVATIVES IN THEBACTERIAL FLUCTUATION AND STANDARD AMES TEST, MUTAT. RES. 262(4):267-274,1991"
+10353-98-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2cccc3C=Cc1c23,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
+2223-82-7,EPA1,0,-1,,CC(C)(COC(=O)C=C)COC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+103088-83-1,EPA1,1,-1,,O=C1C=Cc2ccc3c(ccc4ccccc34)c2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+608-25-3,VITIC,0,-1,,Cc1c(O)cccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+85-83-6,EPA1,1,-1,"SUDAN-4",Cc1ccccc1N=Nc2ccc(N=Nc3c(O)ccc4ccccc34)c(C)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+80266-02-0,CCRIS,1,-1,,COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4cc(ccc24)N=N#N,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
+6754-13-8,EPA3,0,-1,,C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@]3(C)[C@H]1C=CC3=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+2307-69-9,CCRIS,1,-1,,CC(C)OS(=O)(=O)c1ccc(C)cc1,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
+102877-14-5,CCRIS,0,-1,,Nc1cccc2nc3cccc(N)c3nc12,"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
+NOCAS_M323,EPA1,0,-1,,CN(C)CC[C@@H](c1ccccc1)c2ccccn2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+100-00-5,EPA2,1,-1,,[O-][N+](=O)c1ccc(Cl)cc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+13925-00-3,EPA1,0,-1,,CCc1cnccn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+58139-51-8,EPA3,1,-1,,Nc1nc(cs1)c2cc(cs2)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+215226-73-6,CCRIS,1,-1,,OC(=O)\C(=C(\CCl)/C(Cl)Cl)\Cl,"FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998"
+556-18-3,CCRIS,0,-1,,Nc1ccc(C=O)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+87976-77-0,CCRIS,1,-1,,OS(=O)(=O)OCc1c2ccccc2cc3c1ccc4ccccc34,"WATABE,T, HAKAMATA,Y, HIRATSUKA,A AND OGURA,K, A 7-HYDROXYMETHYLSULFATE ESTER AS AN ACTIVE METABOLITE OF THE CARCINOGEN,7-HYDROXYMETHYLBENZ[A]ANTHRACENE, CARCINOGENESIS 7(2):207-214, 1986"
+6837-97-4,EPA3,1,-1,,Oc1ccc(Cl)c2C(=O)c3c(O)ccc(Cl)c3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+156-51-4,EPA2,1,-1,,OS(=O)(=O)ONNCCc1ccccc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+4836-66-2,CCRIS,1,-1,,OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"MORI,M, MIYAHARA,T, MOTO-O,K, FUKUKAWA,M, KOZUKA,H, MIYAGOSHI,M ANDNAGAYAMA,T, MUTAGENICITY OF URINARY METABOLITES OF 2,4-DINITROTOLUENE TOSALMONELLA TYPHIMURIUM, CHEM. PHARM. BULL. 33(10):4556-4563, 1985"
+156243-44-6,EPA1,1,-1,,CNc1ccc2ncc(C)nc2c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+42464-80-2,CCRIS,0,-1,,CC(=O)Nc1cccc2ncccc12,"JORDAN,VC, LABABIDI,MK AND LANGAN-FAHEY,S, SUPPRESSION OF MOUSEMAMMARY TUMORIGENESIS BY LONG-TERM TAMOXIFEN THERAPY, J. NATL. CANCER INST.83:492-496, 1991"
+676-46-0,CCRIS,0,-1,"CYCLOPLAT,MALATE,KMALATE",OC(CC(=O)O)C(=O)O,"FUJITA,H, AOKI,N AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. IX, TOKYO-TORITSU EISEI KENKYUSHOKENKYU NENPO 45:191-199, 1994"
+160637-28-5,CCRIS,1,-1,,Cc1ccc2nc3c4C=CC(O)C(O)c4ccc3c(C)c2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
+71439-68-4,CCRIS,1,-1,,C1CN=C(N\N=C\c2c3ccccc3c(\C=N\NC4=NCCN4)c5ccccc25)N1,"VENITT,S, CROFTON-SLEIGH,C, AGBANDJE,M, JENKINS,TC AND NEIDLE,S,ANTHRACENE-9,10-DIONES AS POTENTIAL ANTICANCER AGENTS: BACTERIAL MUTATIONSTUDIES OF AMIDO-SUBSTITUTED DERIVATIVES REVEAL AN UNEXPECTED LACK OFMUTAGENICITY, J. MED. CHEM. 41:3748-3752, 1998"
+15444-20-9,EPA1,1,-1,"LYSICAMIN",COc1cc2ccnc3C(=O)c4ccccc4c(c1OC)c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1555-94-8,EPA1,0,-1,,CCOc1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+94-41-7,CCRIS,0,-1,"BW-24",O=C(\C=C\c1ccccc1)c2ccccc2,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+105-39-5,EPA1,0,-1,,CCOC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+131524-41-9,CCRIS,0,-1,,O\N=C\c1cccc[n+]1CCOCC#C,"ORNER,G, SEEWALD,JB, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL-1-(2'PROPARGYLOXYETHYL)PYRIDINIUM CHLORIDE IN THE AMESSALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST, U.S. ARMY MEDICAL RESEARCH ANDDEVELOPMENT COMMAND, NTIS AD-A212646, 1989"
+527-61-7,EPA1,0,-1,,CC1=CC(=O)C=C(C)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+555-77-1,EPA1,0,-1,"TRICLMETN,TRICLMHCL",ClCCN(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3077-85-8,EPA1,1,-1,,[O-][N+](=O)c1ccc2[nH]c3ccccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105928-88-9,CCRIS,1,-1,,NC(CN=N#N)C(=O)O,"OWAIS,WM, RONALD,RC, KLEINHOFS,A AND NILAN,RA, SYNTHESIS ANDMUTAGENICITY OF THE TWO STEREOISOMERS OF AN AZIDE METABOLITE (AZIDOALANINE),MUTAT. RES. 175(3):121-126, 1986"
+90223-04-4,CCRIS,0,-1,,Cn1c(N)nc2cc(O)ccc12,"SMITH,C, PAYNE,V, DOOLITTLE,DJ, DEBNATH,AK, LAWLOR,T AND HANSCH,C,MUTAGENIC ACTIVITY OF A SERIES OF SYNTHETIC AND NATURALLY OCCURRING HETEROCYCLICAMINES IN SALMONELLA, MUTAT. RES. 279(1):61-73, 1992"
+81593-11-5,CCRIS,1,-1,,CS(=O)(=O)N1C2C1c3ccccc3c4ccccc24,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
+4812-40-2,CCRIS,1,-1,"HOMETRONI",OCCn1c(CO)ncc1[N+](=O)[O-],"CHACKO,M, NAGABHUSHAN,M, SARKAR,S AND BHIDE,SV, STUDIES ON THEPOSSIBLE MUTAGENIC ACTION OF METRONIDAZOLE, INDIAN J. EXP. BIOL. 25(4):240-243,1987"
+50-24-8,EPA1,0,1,"PDNISOLON",C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+149127-57-1,CCRIS,0,-1,,CCN=NC(C)(C)OO,"MOCHIZUKI,M, MICHIHIRO,K, SHIOMI,K, ITOH,K, TANGE,Y AND HIZATATE,S,AUTOOXIDATION OF ALKYLHYDRAZONES AND MUTAGENICITY OF THE RESULTINGHYDROPEROXIDES, BIOL. PHARM. BULL. 16(1):96-98, 1993"
+79-20-9,VITIC,0,-1,"MEACETATE",COC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+79-00-5,VITIC,0,-1,,ClCC(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+100288-36-6,CCRIS,0,-1,,CC1C=C(C=O)C(C=O)C(O)C2CC(C)(C)CC12,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
+81-14-1,VITIC,0,-1,,CC(=O)c1c(C)c(c(c(c1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1068-57-1,EPA1,1,-1,"ACHYDRAZI",CC(=O)NN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2835-95-2,VITIC,1,-1,,Cc1ccc(N)cc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+107456-13-3,CCRIS,0,-1,,CCCCOC(=O)c1cccc2cccnc12,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+343-27-1,EPA3,1,-1,"HARMINE",COc1ccc2c(c1)[nH]c3c(C)nccc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+87625-62-5,CCRIS,1,-1,,CC1CC2(OC3OC(CO)C(O)C(O)C3O)C=C(C)C4(CC4)C(C)(O)C2C1=O,"NAGAO,T, SAITO,K, HIRAYAMA,E, UCHIKOSHI,K, KOYAMA,K, NATORI,S,MORISAKI,N, IWASAKI,S AND MATSUSHIMA,T, MUTAGENICITY OF PTAQUILOSIDE, THECARCINOGEN IN BRACKEN, AND ITS RELATED ILLUDANE-TYPE SESQUITERPENES. I.MUTAGENICITY IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 215(2):173-8,1989"
+88598-58-7,CCRIS,0,-1,,[O-][N+](=O)c1c2CCCCc2c3ccc4cccc5ccc1c3c45,"FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MUTAT. RES.143(3):173-181, 1985"
+149396-89-4,CCRIS,0,-1,,Cn1c(ncc1[N+](=O)[O-])C(O)c2cc(cc(c2O)C(C)(C)C)C(C)(C)C,"DUBINI,F, RIVIERA,L, SCALTRITO,MM AND BELLOTTI,MG, SUSCEPTIBILITY OFHELICOBACTER PYLORI AND PHARMACOKINETIC PROPERTIES IN MICE OF NEW5-NITROIMIDAZOLE DERIVATIVES DEVOID OF MUTAGENIC ACTIVITY IN THE AMES TEST, J.CHEMOTHER. (FLORENCE) 5(3):168-173, 1993"
+1838-56-8,EPA1,0,-1,,CC(=O)Nc1cc2Cc3ccccc3c2cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7597-18-4,CCRIS,1,-1,"NO2INDAZ6",[O-][N+](=O)c1ccc2c[nH]nc2c1,"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
+13675-34-8,EPA1,0,-1,,CC(=C)C(=O)OCCCCCOC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+575-41-7,EPA3,0,-1,,Cc1cc(C)c2ccccc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+NOCAS_M471,EPA1,0,-1,,CCCCCCCCCCCC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+155164-67-3,CCRIS,0,-1,,Cc1ccc(cc1)C(=O)N2N=CC(=C(Cl)C2=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
+140460-97-5,CCRIS,1,-1,,OC1C2OC2c3c(ccc4cc5c(ccc6ccccc56)nc34)C1O,"CHANG,RL, BATTISTA,S, WONG,CQ, KUMAR,S, KOLE,PL, SIKKA,HC, BALANI,SK,JERINA, DM, CONNEY,AH AND WOOD,AW, BACTERIAL AND MAMMALIAN CELL MUTAGENICITY OFFOUR OPTICALLY ACTIVE BAY-REGION 10,11-DIOL-8,9-EPOXIDES OF THE NITROGENHETEROCYCLE DIBENZ[A,H]ACRIDINE, CARCINOGENESIS 14(11):2233-2237,1993"
+138805-29-5,CCRIS,1,-1,,Cc1ccc(N)cc1N=Nc2cc(N)ccc2C,"SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINITROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991"
+51-44-5,VITIC,0,-1,,OC(=O)c1ccc(Cl)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+36274-29-0,EPA1,0,-1,,Cc1ncc2CCCc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+357204-50-3,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc2ccccc2c1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+33868-17-6,EPA2,1,-1,,CN(N=O)C#N,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+1897-45-6,VITIC,0,-1,"CHLOROTHA",Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+271-89-6,VITIC,0,-1,,o1ccc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+81-88-9,EPA1,1,-1,"RHODAMINB",CCN(CC)c1ccc2c(c3ccccc3C(=O)O)c4ccc(cc4[o+]c2c1)N(CC)CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+100-97-0,EPA1,1,-1,"BROMETENA,METHENAMI,METHENABZ,METHENABO,METHENAET,METHENHBR,METHENHCL,METHENAHI,METHENMGS,METHENMET,METHENAPH,METHENRES,METHENAGN,METHENCOC",C1N2CN3CN(CN1C3)C2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M460,EPA1,0,-1,,C[N@+]1([O-])CCC[C@@H]1c2cccnc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2835-68-9,EPA1,0,-1,"AMINOBEN4",NC(=O)c1ccc(N)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4548-53-2,EPA1,0,-1,,Cc1cc(C)c(cc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50618-02-5,CCRIS,1,-1,,COc1ccc(cc1)C2OC2C,"KIM,SG, LIEM,A, STEWART,BC AND MILLER,JA, NEW STUDIES ONTRANS-ANETHOLE OXIDE AND TRANS-ASARONE OXIDE, CARCINOGENESIS 20(7):1303-1307,1999"
+621-95-4,EPA1,1,-1,,Nc1ccc(CCc2ccc(N)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+218-01-9,EPA1,1,-1,"CHRYSENE",c1ccc2c(c1)ccc3c4ccccc4ccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24245-98-5,CCRIS,1,-1,,[O-][N+](=O)c1cccc2nscc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+2437-29-8,VITIC,0,-1,"MALACHIGR,MALACGROX",CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+117-61-3,VITIC,0,-1,,Nc1ccc(c2ccc(N)cc2S(=O)(=O)O)c(c1)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13132-28-0,CCRIS,1,-1,,[O-][N+](=O)C1=Cc2cccc3cccc1c23,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
+108-21-4,VITIC,0,-1,"IPRACETAT",CC(C)OC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+53757-30-5,EPA3,1,-1,,[O-][N+](=O)c1oc(\C=C/c2csc(NC=O)n2)cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+116374-64-2,CCRIS,1,-1,,COC(=O)c1ccc(c2c(NCCCN(C)C)c3ccccc3nc12)[N+](=O)[O-],"FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND PLASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989"
+17241-59-7,EPA1,0,-1,,OCc1ccc2C(=O)c3ccccc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54292-63-6,CCRIS,0,-1,,CCN(CC)c1ccc(cc1)N=Nc2cccnc2,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
+110-49-6,EPA3,1,-1,,COCCOC(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+80214-83-1,CCRIS,0,-1,,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)\C(=N\OCOCCOC)\C(C)C(O)C1(C)O,"ARUGA,F, NAGASAWA,Y AND WADA,H, MUTAGENICITY STUDY ON9-[O-[(2-METHOXYETHOXY)METHYL]OXIME] ERYTHROMYCIN (RU28965) IN BACTERIA, YAKURITO CHIRYO 16(11):4437-41, 1988"
+23537-16-8,CCRIS,0,-1,,Cc1cc(O)c2C(=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)c8c(O)cc(C)cc8C(=O)C467)C35C(=O)c2c1)O,"KRIVOBOK,S, SEIGLE-MURANDI,F, STEIMAN,R, MARZIN,DR AND BETINA,V,MUTAGENICITY OF SUBSTITUTED ANTHRAQUINONES IN THE AMES/SALMONELLA MICROSOMESYSTEM, MUTAT. RES. 279(1):1-8, 1992"
+613-50-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ncccc2c1,"SIDEROPOULOS,AS AND SPECHT,SM, EVALUATION OF MICROBIAL TESTING METHODSFOR THE MUTAGENICITY OF QUINOLINE AND ITS DERIVATIVES, CURR. MICROBIOL. 11(2):59-65, 1984"
+191861-16-2,CCRIS,1,-1,,Fc1cc2cccnc2c3cccnc13,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+106532-69-8,CCRIS,1,-1,,CCCCCCCC(=O)\N=C\1/SN(C(=O)CCCCCCC)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+6149-33-3,CCRIS,1,-1,,Nc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
+17722-71-3,EPA1,0,-1,,OC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+79-41-4,EPA1,0,-1,"EUDRARSRL,DR0003810,METHACRYL,POLMEAMET,DR0018086,PVAPMETHA",CC(=C)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+607-59-0,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2cccc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54-88-6,EPA1,1,-1,,CN(C)c1ccc(N=Nc2ccccc2)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+23250-39-7,EPA1,1,-1,,Nc1c2ccccc2nc3ccc(Cl)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+93106-60-6,EPA1,1,-1,"ENROFLOXA",CCN1CCN(CC1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+118745-12-3,CCRIS,1,-1,,CCC(=O)N(O)c1ccc(\C=C\c2ccccc2)cc1,"WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988"
+NOCAS_M218,EPA1,1,-1,,BrC[C@@H](Br)COP(=O)(OC[C@H](Br)CBr)OC[C@H](Br)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+74340-04-8,CCRIS,1,-1,,OC1C=Cc2c(cc3c4ccccc4c5c6ccccc6cc2c35)C1O,"MALAVEILLE,C, HAUTEFEUILLE,A, PERIN-ROUSSEL,O, SAGUEM,S,CROISY-DELCEY,M, ZAJDELA,F AND BARTSCH,H, POSSIBLE INVOLVEMENT OF A VICINAL,NON-BAY-REGION DIHYDRODIOL EPOXIDE IN THE ACTIVATION OF DIBENZO[A,E]FLUORANTHENEINTO BACTERIAL MUTAGENS, CARCINOGENESIS 5(10):1263-1266, 1984"
+4463-22-3,EPA1,1,-1,,CC(=O)N(O)c1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2212-99-9,CCRIS,1,-1,,CC1(C)CC2C=C(C=O)C34CC3(C2C1)C(=O)OC4O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
+NOCAS_M90,EPA1,1,-1,,C[C@@]1(CO1)c2ccc(cc2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+31464-26-3,EPA1,1,-1,,CN(CCC#N)c1ccc(cc1)N=Nc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+26761-45-5,EPA3,1,-1,,CCCCCCC(C)(C)C(=O)OC[C@@H]1CO1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+116-14-3,VITIC,0,-1,"POLYTEF",FC(=C(F)F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+138914-14-4,CCRIS,0,-1,,C[C@H](CO)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2390-59-2,EPA1,1,-1,,CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3)N(CC)CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+15356-70-4,EPA3,0,-1,,CC(C)[C@H]1CC[C@H](C)C[C@@H]1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+117066-30-5,CCRIS,1,-1,,OC1C=Cc2c(ccc3nc4ccc5ccccc5c4cc23)C1O,"BONIN,AM, ROSARIO,CA, DUKE,CC, BAKER,RSU, RYAN,AJ AND HOLDER,GM, THEMUTAGENICITY OF DIBENZ[A,J]ACRIDINE, SOME METABOLITES AND OTHER DERIVATIVES INBACTERIA AND MAMMALIAN CELLS, CARCINOGENESIS 10(6):1079-1084, 1989"
+NOCAS_M84,EPA1,1,-1,,CC[C@@]12O[C@]1(C(=O)OC)C(=O)O[C@H]2C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M245,EPA1,1,-1,,CCCCCCOC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+85977-49-7,EPA1,1,-1,"TCNU",CN(C)S(=O)(=O)CCNC(=O)N(CCCl)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+57-50-1,EPA2,0,-1,,OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+NOCAS_M461,EPA1,0,-1,,CCCCCCCCC\C=C\C[C@H]1CC(=O)OC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+183249-38-9,CCRIS,0,-1,,CC1C=Cc2ccc3ccc4ccccc4c3c12,"MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996"
+37151-16-9,CCRIS,1,-1,,Nc1nc(nc2c1ncn2C3OC(CO)C(O)C3O)c4ccc(cc4)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
+151378-31-3,CCRIS,1,-1,,OC1C(O)c2cccc3c4cc5ccccc5cc4C6(OC16)c23,"MARSHALL,MV, HE,ZM, WEYAND,EH, RICE,JE AND LAVOIE,EJ, MUTAGENICACTIVITY OF THE 4,5- AND 9,10-DIHYDRODIOLS OF BENZO[J]FLUORANTHENE AND THEIRSYN- AND ANTI-DIHYDRODIOL EPOXIDES IN SALMONELLA TYPHIMURIUM, ENVIRON. MOL.MUTAGEN. 22(1):34-45, 1993"
+1169-60-4,EPA1,1,-1,,COC(=O)c1cc2OCOc2c3c4cccc(OC)c4cc(c13)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M426,EPA1,0,-1,,C[C@@H]1C(C)(C)c2cc(C)c(cc2C1(C)C)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+10396-63-1,CCRIS,0,-1,,OC1COC(Nc2ccc(cc2)[N+](=O)[O-])C(O)C1O,"PIGNATELLI,B, MALAVEILLE,C, FRIESEN,M, HAUTEFEUILLE,A AND BARTSCH,H,SYNTHESIS, STRUCTURE-ACTIVITY RELATIONSHIPS AND A REACTION MECHANISM FORMUTAGENIC N-NITROSO DERIVATIVES OF GLYCOSYLAMINES AND AMADORI COMPOUNDS - MODELSUBSTANCES FOR N-NITROSATED EARLY MAILLARD REACTION PRODUCTS, FOOD CHEM.TOXICOL. 25(9):669-680, 1987"
+110786-18-0,CCRIS,0,-1,,[O-][N+](=O)c1ccccc1COC(=O)c2ccccc2,"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
+1609-93-4,CCRIS,1,-1,,OC(=O)\C=C\Cl,"CONNORS,TF, STUART,JD AND COPE,JB, CHROMATOGRAPHIC AND MUTAGENICANALYSES OF 1,2-DICHLOROPROPANE AND 1,3-DICHLOROPROPYLENE AND THEIR DEGRADATIONPRODUCTS, BULL. ENVIRON. CONTAM. TOXICOL. 44(2):288-293, 1990"
+81943-37-5,CCRIS,1,-1,,CC(=O)OCN(N=O)c1ccccc1,"GOLD,B AND SALMASI,S, CARCINOGENICITY TESTS OFACETOXYMETHYLPHENYLNITROSAMINE AND BENZENEDIAZONIUM TETRAFLUOROBORATE IN SYRIANHAMSTERS, CANCER LETT. 15:289-300, 1982"
+96-54-8,EPA1,0,-1,,Cn1cccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+574-25-4,EPA1,1,-1,"MERCAPURR",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(S)ncnc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+144561-63-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(CCc3cc4CCCCc4cc23)c1,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
+357204-48-9,CCRIS,1,-1,,[O-][N+](=O)c1cccc(c1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+137-07-5,CCRIS,1,-1,"AMINOTPH2",Nc1ccccc1S,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION  CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING  CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF  THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL),1997"
+88-44-8,EPA1,0,-1,,Cc1ccc(N)c(c1)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+135086-92-9,CCRIS,1,-1,,Oc1c2nc3ccccc3c2nnn1\N=C\c4ccccc4,"GARCIA,E, LOPEZ-DE-CERAIN,A, MARTINEZ-MERINO,V AND MONGE,A,QUANTITATIVE STRUCTURE-MUTAGENIC ACTIVITY RELATIONSHIPS OF TRIAZINOINDOLEDERIVATIVES, MUTAT. RES. 268(1):1-9, 1992 & GARCIA,E, LOPEZ-DE-CERAIN,A,GULLON,A, ARRARAS,JA AND MONGE,A, BACTERIAL MUTAGENIC EVALUATION OF A SERIES OF4'-SUBSTITUTED DERIVATIVES OF3-BENZYLIDENAMINO-5H-1,2,3-TRIAZIN[5,4-B]INDOL-4-ONE, MUTAGENESIS 7(1):31-35,1992"
+56-04-2,EPA2,0,-1,"METHIOURA",Cc1cc(O)nc(S)n1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+NOCAS_M129,EPA1,1,-1,,ClC(Cl)(Cl)SN1C(=O)[C@@H]2CC=CC[C@H]2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6203-18-5,CCRIS,0,-1,,CN(C)c1ccc(\C=C\C=O)cc1,"EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991"
+16568-02-8,EPA1,0,-1,,C\C=N\N(C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M301,EPA1,1,-1,,CCO[P@](=O)(Oc1ccc(cc1)[N+](=O)[O-])c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+789-07-1,CCRIS,1,-1,,[O-][N+](=O)c1cc2ccc3cccc4ccc(c1)c2c34,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
+142438-60-6,CCRIS,1,-1,,COC(=O)C12OC1(C)C(C)OC2=O,"KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992"
+65199-11-3,CCRIS,1,-1,,O=C1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1=O,"FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3):55-72, 1995"
+2106-54-9,CCRIS,0,-1,,OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl,"GODIN,CS, MYHR,BC, LAWLOR,TE, YOUNG,RR, MURLI,H AND CIFONE,MA,ASSESSMENT OF THE POTENTIAL GENOTOXICITY OF PERFLUORODECANOIC ACID ANDCHLOROTRIFLUOROETHYLENE TRIMER AND TETRAMER ACIDS, FUNDAM. APPL. TOXICOL.18(4):557-569, 1992"
+2381-15-9,EPA1,1,-1,,Cc1ccc2cc3ccc4ccccc4c3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+10147-37-2,EPA1,1,-1,,CC(C)S(=O)(=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16323-43-6,VITIC,0,-1,,OC(=O)\C=C\c1ccc(\C=C\C(=O)O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+183249-39-0,CCRIS,0,-1,,O=C1CCc2c3CCCc3c4c(ccc5ccccc45)c12,"MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996"
+5116-24-5,EPA1,1,-1,,OC[C@H]1O[C@H](C[C@H]1O)N2C=C(CO)C(=O)NC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+18559-59-6,CCRIS,0,-1,"TRETOQUIN,TRETQUHCL",COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC,"STOYANOV,I, NIKOLOV,I, CHERNOZEMSKII,I AND STOICHEV,I, ASSESSMENT FORMUTAGENICITY OF 10 PHARMACEUTICAL PRODUCTS FOLLOWING AMES, MICRONUCLEUS, ANDSPERM MORPHOLOGY TESTING,TOXIC. ASSESS. 2(2):207-215, 1987"
+18296-45-2,EPA1,1,-1,,CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@H]1C[C@H](OC(=O)C)[C@]23CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99124-76-2,CCRIS,1,-1,,NC(CCCCNC=CC=O)C(=O)O,"PLASTARAS,JP RIGGINS,JN OTTENEDER,M AND MARNETT,LJ, REACTIVITY ANDMUTAGENICITY OF ENDOGENOUS DNA OXOPROPENYLATING AGENTS: BASE PROPENALS,MALONDIALDEHYDE, AND N-OXOPROPENYLLYSINE, CHEM. RES. TOXICOL. 13(12):1235-1242,2000"
+104-67-6,CCRIS,0,-1,"DR0036884",CCCCCCCC1CCC(=O)O1,"FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987"
+140-29-4,VITIC,0,-1,,N#CCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+90594-13-1,EPA1,1,-1,,Nc1cnc2c(c1)nc3ccccn23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17564-64-6,EPA1,1,-1,,ClCN1C(=O)c2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+843-23-2,CCRIS,1,-1,,CC(=O)N(O)c1ccc(\C=C\c2ccccc2)cc1,"WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988"
+38914-97-5,EPA1,1,-1,,CCN(CCCl)CCCNc1c2ccccc2nc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+35281-32-4,EPA3,1,-1,,C1Cc2cc3cccc4ccc5cc6cccc1c6c2c5c34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+33757-42-5,EPA1,1,-1,,CC(=O)Nc1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106532-71-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccccc3)\c2c1)C(=O)c4ccccc4,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+612-25-9,CCRIS,0,-1,,OCc1ccccc1[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
+146683-80-9,CCRIS,1,-1,,Cc1cccc2C3OC3c4cc5ccccc5cc4c12,"GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994"
+NOCAS_M58,EPA1,1,-1,,COC(=O)[C@]12O[C@@]1(C)[C@@H](OC2=O)C(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+62641-69-4,EPA3,1,-1,,Cc1c2ccccc2cc3c4[C@H](O)[C@H](O)C=Cc4ccc13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+146795-30-4,CCRIS,1,-1,,Cc1cccc(NC(=O)c2csc(c2)[N+](=O)[O-])c1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+NOCAS_M161,EPA1,1,-1,,Cc1ccccc1OC[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+114-26-1,EPA1,1,-1,"PROPOXUR",CNC(=O)Oc1ccccc1OC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+96196-27-9,VITIC,1,-1,,Cc1cc(N)ccc1c2ccc(N)cc2C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+134-09-8,CCRIS,0,-1,"ANTHRAMEN",CC(C)C1CCC(C)CC1OC(=O)c2ccccc2N,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y90"
+668-17-7,CCRIS,1,-1,,CCC1(O)CC(OC2CC(C(O)C(C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)ccc(O)c5C(=O)c4cc3C1C(=O)OC,"THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURIUM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986"
+78-79-5,VITIC,0,-1,,CC(=C)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98911-07-0,EPA1,1,-1,,CC(=O)N(O)c1ccc(Oc2ccc(Cl)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51481-10-8,CCRIS,0,-1,,CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O)C1=O,"KNASMUELLER,S, BRESGEN,N, KASSIE,F, MERSCH-SUNDERMANN,V, GELDERBLOM,W,ZOEHRER,E AND ECKL,PM, GENOTOXIC EFFECTS OF THREE FUSARIUM MYCOTOXINS, FUMONISINB1, MONILIFORMIN AND VOMITOXIN IN BACTERIA AND IN PRIMARY CULTURES OF RATHEPATOCYTES, MUTAT. RES. 391(1,2):39-48, 1997"
+497-19-8,EPA1,0,-1,"ALCO3,ALHYDCARB,NH4BICARB,BACO3,DR0005597,CABICARBO,CARBALDRA,CARBICARB,H2CO3,CUCO3,FECO3,HYDROTALC,LICARBONA,MGCO3,MNCO3,KHCO3,NASESQUIC,ZNCO3",OC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3811-49-2,CCRIS,1,-1,,COP1(=S)OCc2ccccc2O1,"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
+NOCAS_M325,EPA1,0,-1,,C[C@@]12CC[C@H](C[C@@H]1O2)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M352,EPA1,0,-1,,C[C@H](CCl)OP(=O)(O[C@H](C)CCl)O[C@H](C)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+11041-12-6,CCRIS,0,-1,,CCC(C)c1cccc(c1)C(C)CC(CC)c2ccc(C[N+](C)(C)C)cc2,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y85"
+1874-23-3,CCRIS,1,-1,,COC(=O)c1oc(cc1)[N+](=O)[O-],"ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986"
+133831-61-5,EPA1,1,-1,,[O-][N+](=O)c1ccccc1SSC(=C(Cl)Cl)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+96-50-4,VITIC,1,-1,"AMINOTIAZ",Nc1nccs1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+84174-21-0,EPA1,1,-1,,CN(Cc1ccc(F)cc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+87-61-6,VITIC,0,-1,,Clc1cccc(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1689-89-0,CCRIS,0,-1,"NITROXINI",Oc1c(I)cc(cc1[N+](=O)[O-])C#N,"YOSHIMURA,H, NAKAMURA,M AND KOEDA,T, LACK OF MUTAGENICITY OFFASCIOLICIDES, VET. RES. COMMUN. 9(2):147-152, 1985"
+122-99-6,VITIC,0,-1,"PHENOXETO",OCCOc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+94-11-1,EPA1,0,-1,,CC(C)OC(=O)COc1ccc(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6789-88-4,VITIC,0,-1,,CCCCCCOC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+42576-02-3,CCRIS,1,-1,,COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],"OGURI,A, KARAKAMA,K, ARAKAWA,N, SUGIMURA,T AND WAKABAYASHI,K,DETECTION OF MUTAGENICITY OF DIPHENYL ETHER HERBICIDES IN SALMONELLA TYPHIMURIUMYG1026 AND YG1021, MUTAT. RES. 346(1):57-60, 1995"
+609-20-1,VITIC,1,-1,,Nc1cc(Cl)c(N)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6923-22-4,EPA1,1,-1,"MONOCROTO",CNC(=O)\C=C(/C)\OP(=O)(OC)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M446,EPA1,0,-1,,COC(=C1[C@H](C(=C(C)N=C1C)C(=O)OC\C=C\c2ccccc2)c3cccc(c3)[N+](=O)[O-])O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99520-59-9,EPA1,1,-1,,Oc1ccc2c(c1)c3ccc4ccc5cccc6cc2c3c4c56,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+481-42-5,EPA1,1,-1,"PLUMBAGIN",CC1=CC(=O)c2c(O)cccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+638-07-3,EPA1,0,-1,,CCOC(=O)CC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+67-72-1,VITIC,0,-1,"HEXACLETH",ClC(Cl)(Cl)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13301-61-6,CCRIS,1,-1,,CCN(CCC#N)c1ccc(cc1)N=Nc2c(Cl)cc(cc2Cl)[N+](=O)[O-],"UMBUZEIRO,GDA FREEMAN,HS WARREN,SH PALMA DE OLIVEIRA,D TEARO,YWATANABE,T AND CLAXTON,LD, THE CONTRIBUTION OF AZO DYES TO THE MUTAGENICACTIVITY OF THE CRISTAIS RIVER, CHEMOSPHERE 60(1):55-64, 2005"
+3048-64-4,CCRIS,0,-1,,C=CC1CC2CC1C=C2,"VERGNES,JS AND BALLANTYNE,B, INVESTIGATIONS ON THE IN VITRO AND INVIVO GENOTOXIC POTENTIAL OF 5-VINYL-2-NORBORNENE, J. APPL. TOXICOL.18(2):129-142, 1998"
+135-20-6,EPA1,1,-1,"CUPFERRON",ON(N=O)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107-68-6,VITIC,0,-1,"METAURINN",CNCCS(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+156-43-4,VITIC,1,-1,"PHENETIDP",CCOc1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M43,EPA1,1,-1,,C(Oc1ccc2sncc2c1)[C@H]3CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M29,EPA1,1,-1,,CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+73819-63-3,CCRIS,0,-1,"261-115",NC(=N)c1ccc2cc([nH]c2c1)C(=N)N,"STAUFFERT,I, PAULINI,H, STEINMANN,U, SIPPEL,H AND ESTLER,CJ,INVESTIGATIONS ON MUTAGENICITY AND GENOTOXICITY OF PENTAMIDINE AND SOME RELATEDTRYPANOCIDAL DIAMIDINES, MUTAT. RES. 245(2):93-98, 1990"
+NOCAS_M421,EPA1,0,-1,,C[C@@H](O)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M258,EPA1,1,-1,,CCc1cc(O)cc2c3CCO[C@@](CC)(CC(=O)O)c3[nH]c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+9000-30-0,CCRIS,0,-1,,CCC1OC(CO)C(COCC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC)C(O)C2O)C(O)C1O,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992"
+530-62-1,EPA1,0,-1,,O=C(n1ccnc1)n2ccnc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+557-30-2,CCRIS,0,-1,,O\N=C\C=N\O,"WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996"
+5418-93-9,EPA1,0,-1,,Nc1nc2cc(Cl)ccc2[nH]1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7226-23-5,EPA1,0,-1,,CN1CCCN(C)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+135325-62-1,CCRIS,1,-1,,BrCc1ccc2cccc3c4ccccc4c1c23,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):291-302,1991"
+106532-74-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccc(Cl)cc3)\c2c1)C(=O)c4ccc(Cl)cc4,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+51856-71-4,CCRIS,1,-1,,Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])N=[N+]([O-])c2cc(c(C)c(c2)[N+](=O)[O-])[N+](=O)[O-],"GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001"
+86334-96-5,CCRIS,0,-1,,CC(N(CC1(O)CCC(O)C(O)C1O)N=O)C(=O)O,"POOL,BL, ROEPER,H, ROEPER,S AND ROMRUEN,K, MUTAGENICITY STUDIES ONN-NITROSATED PRODUCTS OF THE MAILLARD BROWNING REACTION:N-NITROSO-FRUCTOSE-AMINO ACIDS, FOOD CHEM. TOXICOL. 22(10):797-801,1984"
+111-90-0,VITIC,0,-1,"DIETGLYET",CCOCCOCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+156-10-5,EPA2,1,-1,,O=Nc1ccc(Nc2ccccc2)cc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+1466-88-2,CCRIS,1,-1,,[O-][N+](=O)c1ccccc1\C=C\C=O,"EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991"
+42583-46-0,CCRIS,1,-1,,COc1cc2OC3OC4OC4C3c2c5OC(=O)C6=C(CCC6=O)c15,"TURMO,E, SANCHEZ-BAEZA,F, BUJONS,J, CAMPS,F, CASELLAS,M, SOLANAS,AMAND MESSEGUER,A, SYNTHESIS AND MUTAGENICITY OF THE AFLATOXIN B1 MODEL 3A,8A-DIHYDRO-4,6-DIMETHOXYFURO[2,3-B]BENZOFURAN AND ITS 2,3-EPOXY DERIVATIVE, J.AGRIC. FOOD CHEM. 39(10):1723-1728, 1991"
+3328-25-4,CCRIS,1,1,,CC(C)CCCC(C)C1CCC2C3C=CC4(CC(O)CCC4(C)C3CCC12C)OO,"SMITH,LL, SMART,VB AND GOWDA,NMM, MUTAGENIC STEROL HYDROPEROXIDES,MUTAT. RES. 161(1):39-48, 1986"
+5464-79-9,EPA3,1,-1,,COc1cccc2sc(N)nc12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+2402-78-0,EPA1,0,-1,,Clc1cccc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78-81-9,VITIC,0,-1,"ISOBUTYLA,JM-122,JM-2,JM-222",CC(C)CN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+63041-77-0,EPA1,1,-1,,Cc1cccc2c1cc3ccc4cccc5ccc2c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5306-96-7,EPA1,0,-1,,Cc1c(C)c(N)ccc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+80440-44-4,CCRIS,0,-1,,O=C1c2cccc3cccc(c4ccc5ccccc5c14)c23,"MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985"
+633-65-8,VITIC,0,-1,"BERBERINE,BERBERICL,BERBERICI,BERBERINS",COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1147-55-3,EPA1,1,-1,,CC(=O)Nc1ccc2c(Cc3cccc(O)c23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+94-74-6,EPA1,0,-1,"MCPA",Cc1cc(Cl)ccc1OCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17024-17-8,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c1ccc3ccccc23,"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+96-18-4,VITIC,1,-1,,ClCC(Cl)CCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+148021-80-1,CCRIS,1,-1,,OC1C=Cc2c(ccc3c4CCC(=O)c4ccc23)C1O,"BOYD,GW, YOUNG,RJ, HARVEY,RG, COOMBS,MM AND IOANNIDES,C, THEMETABOLISM AND ACTIVATION OF 15,16-DIHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE BYCYTOCHROME P-450 PROTEINS, EUR. J. PHARMACOL., ENVIRON. TOXICOL. PHARMACOL.SECT. 228(5-6): 275-282, 1993"
+4651-67-6,CCRIS,0,1,,CC(CCC(=O)O)C1CCC2C3C(CCC12C)C4(C)CCC(O)CC4CC3=O,"MORI,Y, NII,H, MASUDA,A, MIZUMOTO,K, KONISHI,Y, UNE,M AND HOSHITA,T,ABSENCE OF MUTAGENIC ACTION OF 5BETA-CHOLAN-24-OIC ACID DERIVATIVES IN THEBACTERIAL FLUCTUATION AND STANDARD AMES TEST, MUTAT. RES. 262(4):267-274,1991"
+2243-78-9,EPA1,1,-1,,Nc1ccc(cc1)c2ccc(N)cc2[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+142762-84-3,CCRIS,1,-1,,COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl,"LALONDE,RT, XIE,S AND BU,L, TEST OF CHIRAL RECOGNITION IN THESALMONELLA TYPHIMURIUM (TA100) MUTAGENICITY OF MUCOCHLORIC ACID-CYSTEINEADDUCTS, ENVIRON. MOL. MUTAGEN. 22(3):181-187, 1993"
+58957-92-9,CCRIS,1,-1,,CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C,"COLE,JA AND THOMAS,HF, IMPACT OF A POINT MUTATION IN THE MUC REGION OFPLASMID PKM101 ON ANTHRACYCLINE-INDUCED MUTAGENESIS IN SALMONELLA TYPHIMURIUM,ENVIRON. MUTAGEN. 7(1):129-133, 1985"
+448-19-1,VITIC,1,-1,,COc1cc(F)ccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+29700-20-7,CCRIS,1,-1,"PERLOLYRI",OCc1oc(cc1)c2[nH]ccc3c4ccccc4nc23,"OSHITA,I, KANAMORI,H, MIZUTA,M AND SAKAMOTO,I, A MUTAGENICBETA-CARBOLINE DERIVATIVE IN SOY SAUCE, SHOKUHIN EISEIGAKU ZASSHI 32(4):272-277,1991"
+131119-02-3,CCRIS,1,-1,,Cn1c2ccccc2c3nn[n+]([O-])c(C(=O)OCCCl)c13,"LOPEZ DE CERAIN,A, GARCIA,E, GULLON,A, IGNACIO,RJ AND MONGE,A,MUTAGENIC EVALUATION OF SOME TRIAZINO INDOLES USING THE SALMONELLA/MAMMALIANMICROSOME ASSAY, MUTAGENESIS 5(4):307-311, 1990"
+179073-71-3,CCRIS,1,-1,,Cc1ccc2cc3c(ccc4ccccc34)c5C(Cc1c25)OS(=O)(=O)O,"JEONG,HK, SHLYANKEVICH,M AND SURH,YJ, INTRINSIC MUTAGENICITY ANDELECTROPHILICITY OF 1-SULFOOXY-3-METHYLCHOLANTHRENE: IMPLICATIONS FOR METABOLICACTIVATION OF THE CARCINOGEN 3-METHYLCHOLANTHRENE, BIOCHEM. MOL. BIOL. INT.37(5):885-893, 1995"
+174794-16-2,CCRIS,0,-1,,CCC(=O)OCc1cccc(c1)[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
+578-68-7,CCRIS,0,-1,"AMINOQUI4",Nc1ccnc2ccccc12,"JORDAN,VC, LABABIDI,MK AND LANGAN-FAHEY,S, SUPPRESSION OF MOUSEMAMMARY TUMORIGENESIS BY LONG-TERM TAMOXIFEN THERAPY, J. NATL. CANCER INST.83:492-496, 1991"
+13394-86-0,EPA1,1,-1,,Cc1ccccc1c2ccc(N)c(C)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64-02-8,EPA1,0,-1,"PIPEREDCA,EDTA-CONA,DICOBALTE,EDTAK2,EDTANA,EDTA,EDTAFE,DR9509202,EDTA-ZN,EDTAZNNA3,EDTACR,EDTACU,EDTACUCA,EDTAZNCA,GD-EDTA,DR9801051,DR9801052,EDTA-MGNA,EDTANACA,FEREDETAT",OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+89873-24-5,CCRIS,1,-1,,N#N=Nc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
+39081-15-7,EPA1,1,-1,,Oc1cccc2cc3c4ccccc4c5ccccc5c3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+915-67-3,EPA2,0,-1,"AMARANTH",Oc1c(N=Nc2ccc(c3ccccc23)S(=O)(=O)O)c4ccc(cc4cc1S(=O)(=O)O)S(=O)(=O)O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+131-53-3,VITIC,1,-1,"DIOXYBENZ",COc1ccc(C(=O)c2ccccc2O)c(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4130-42-1,EPA1,0,-1,,CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+157730-35-3,EPA1,1,-1,,Cn1c(N)nc2nc3cnccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16533-72-5,CCRIS,0,-1,"EP-0",OC(=O)C1OC1C(=O)O,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+96-45-7,EPA1,1,-1,"ETHTHIOUR",S=C1NCCN1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3096-62-6,EPA1,1,-1,,Cc1cccc(NO)c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95-95-4,VITIC,0,-1,"TRICLPHEN,TRICLOFEP",Oc1cc(Cl)c(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+58917-91-2,CCRIS,1,-1,,OC1=c2c(O)cc3cccc4ccc(c2c34)C56CCCCC15O6,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
+112575-92-5,CCRIS,1,-1,,O[C@H]1C=C2c3cc4ccccc4cc3c5cccc([C@@H]1O)c25,"WEYAND,EH, GEDDIE,N, RICE,JE, CZECH,A, AMIN,S AND LAVOIE,EJ,METABOLISM AND MUTAGENIC ACTIVITY OF BENZO[K]FLUORANTHENE AND 3-,8- AND9-FLUOROBENZO[K] FLUORANTHENE, CARCINOGENESIS 9(7):1277-1281, 1988"
+521-61-9,EPA1,1,-1,"PHYSCION",COc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+482-44-0,EPA1,1,-1,"IMPERATOR",CC(=CCOc1c2OC(=O)C=Cc2cc3ccoc13)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88-17-5,EPA1,0,-1,,Nc1ccccc1C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+115664-58-9,CCRIS,1,-1,,Oc1ccc2c(c1)c3cccc4c(ccc2c34)[N+](=O)[O-],"CONSOLO,MC, ANDERS,M AND HOWARD,PC, MUTAGENICITY OF THE PHENOLICMICROSOMAL METABOLITES OF 3-NITROFLUORANTHENE AND 1-NITROPYRENE IN STRAINS OFSALMONELLA TYPHIMURIUM, MUTAT. RES. 210(2):263-269, 1989"
+99520-66-8,CCRIS,0,-1,,Oc1cc2ccc3c4ccccc4c5cc6cccc1c6c2c35,"RICE,JE, COLEMAN,DT, HOSTED,TJ JR, LAVOIE,EJ, MCCAUSTLAND,DJ ANDWILEY,JC JR, IDENTIFICATION OF MUTAGENIC METABOLITES OF INDENO[1,2,3-CD]PYRENEFORMED IN VITRO WITH RAT LIVER ENZYMES, CANCER RES. 45(11, PT. 1):5421-5425,1985"
+69527-46-4,CCRIS,1,-1,,[O-][N+](=O)c1oc(C=C(C#N)C#N)cc1,"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+313-67-7,CCRIS,1,-1,"ARISTOLO1,ARISTOLNA",COc1cccc2c1cc(c3c(cc4OCOc4c23)C(=O)O)[N+](=O)[O-],"CHAKRABARTY,SN, PAKRASHI,A AND SIDDIQUI,KAI, ARISTOLIC ACID ANANTIFERTILITY AGENT IS NON-MUTAGENIC TO BACTERIAL SYSTEM, INDIAN J. PHARMACOL.19(1):26-31, 1987"
+148174-23-6,CCRIS,0,-1,,ClCCC(=O)\N=C\1/SN(C(=O)CCCl)c2ccccc12,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+5329-15-7,EPA1,1,-1,,COc1cc(N)ccc1NC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6309-46-2,EPA1,0,-1,,CC(=O)Oc1ccc(CO)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M66,EPA1,1,-1,,OC[C@@H](O)CN=[N+]=[N-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+28434-86-8,EPA1,1,-1,,Nc1ccc(Oc2ccc(N)c(Cl)c2)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17796-82-6,EPA1,0,-1,,O=C1N(SC2CCCCC2)C(=O)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+62826-28-2,CCRIS,1,-1,,COc1ccccc1CC2CO2,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
+146177-64-2,EPA1,1,-1,,Cc1cc2c(nc(N)n2C)c3nc(cnc13)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101-70-2,VITIC,0,-1,,COc1ccc(Nc2ccc(OC)cc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+55621-29-9,EPA3,1,-1,,CCCCN(C[C@H](O)CC)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+18409-46-6,CCRIS,1,-1,,O=C\C=C\C=C\C=O,"WITZ,G, GAD,SC, TICE,RR, OSHIRO,Y, PIPER,CE AND GOLDSTEIN,BD, GENETICTOXICITY OF THE BENZENE METABOLITE TRANS,TRANS-MUCONALDEHYDE IN MAMMALIAN ANDBACTERIAL CELLS, MUTAT. RES. 240(4):295-306, 1990"
+160543-15-7,CCRIS,1,-1,,Cc1ccc2nc3c4C=CC(O)C(O)c4ccc3c(CO)c2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
+108-99-6,VITIC,0,-1,,Cc1cccnc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+100-37-8,VITIC,0,-1,"DIETETHAN,MALAMINOL",CCN(CC)CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+100593-23-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3ccc(N=O)c4ccc1c2c34,"FIFER,EK, HEFLICH,RH, DJURIC,Z, HOWARD,PC AND BELAND,FA, SYNTHESIS ANDMUTAGENICITY OF 1-NITRO-6-NITROSOPYRENE  AND 1-NITRO-8-NITROSOPYRENE, POTENTIALINTERMEDIATES IN"
+14090-00-7,CCRIS,0,-1,,COc1c(C)c(N)c(C)cc1N,"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
+NOCAS_M208,EPA1,1,-1,,OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1SCCN1N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+143603-79-6,CCRIS,1,-1,,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3ccc(NC(=O)C)cc3,"LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICOL. 10(3):151-154,1993"
+106532-78-9,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)C(=O)\N=C\2/SN(C(=O)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc24)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+500-66-3,VITIC,0,-1,"OLIVETOL",CCCCCc1cc(O)cc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+10161-33-8,CCRIS,0,-1,,CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O,"INGEROWSKI,GH, SCHEUTWINKEL-REICH,M AND STAN,HJ, MUTAGENICITY STUDIESON VETERINARY ANABOLIC DRUGS WITH THE SALMONELLA/MICROSOME TEST, MUTAT. RES.91(2):93-98, 1981"
+24225-71-6,EPA1,1,-1,,CC(=O)N(Nc1ccc2c(Cc3ccccc23)c1)c4ccc5c(Cc6ccccc56)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+389104-55-6,CCRIS,0,-1,,CC(C)(C)c1c(N)ccc2ccccc12,"GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTAT. RES. 498(1-2):19-37,2001"
+75776-00-0,EPA1,1,-1,,CNc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1629-58-9,VITIC,1,-1,,CCC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+97509-27-8,EPA1,1,-1,,O[C@@H]1C=Cc2c(cc3ccccc3c2[N+](=O)[O-])[C@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1679-02-3,EPA1,0,-1,,Cc1ccc2ccc3c4ccc5c(C)cccc5c4ccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+372-47-4,EPA1,0,-1,,Fc1cccnc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+144651-75-2,CCRIS,0,-1,,OC(=O)C1Cc2c([nH]c3ccccc23)C(Cc4ccccc4O)N1,"PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992"
+593-56-6,VITIC,0,-1,,CON,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+104-87-0,EPA1,0,-1,,Cc1ccc(C=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+132059-52-0,CCRIS,1,-1,,OC1OC(=O)C(=C1C(Br)Br)Cl,"RAMOS,I LLOVERAS,M SOLANS,X HUICI,A AND MESSEGUER,A, BROMINATEDANALOGS OF 3-CHLORO-4-(DICHLORO-METHYL)-5-HYDROXY-2(5H)-FURANONE: PREPARATIONSOF 3-CHLORO-4-(BROMOCHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE AND MUTAGENICITYSTUDIES, ENVIRON. TOXICOL. CHEM. 19(11):2631-2636, 2000"
+456-27-9,EPA1,1,-1,,[O-][N+](=O)c1ccc(cc1)[N+]#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7470-44-2,EPA3,1,-1,,C([C@@H]1CO1)c2ccc3OCOc3c2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+518-83-2,EPA1,1,-1,"PURPUROXA",Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1122-54-9,VITIC,0,-1,"ACPYRIDI4",CC(=O)c1ccncc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+81924-79-0,CCRIS,1,-1,,CCN(CC)c1cc(NC(=O)C)c(cc1OC)N=Nc2ccc(cc2)[N+](=O)[O-],"ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994"
+35282-72-5,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2cccc(CCl)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+80984-66-3,CCRIS,1,-1,,N1C2C1c3cccc4C5NC5c6cccc2c6c34,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+17413-38-6,CCRIS,0,-1,,COc1cc(O)cc2c1cc(c3c(cc4OCOc4c23)C(=O)O)[N+](=O)[O-],"PEZZUTO,JM, SWANSON,SM, MAR,W, CHE,CT, CORDELL,GA AND FONG,HHS,EVALUATION OF THE MUTAGENIC AND CYTOSTATIC POTENTIAL OF ARISTOLOCHIC ACID(3,4-METHYLENEDIOXY-8-METHYOXY-10-NITROPHENANTHRENE-1-CARBOXYLIC ACID) ANDSEVERAL OF ITS DERIVATIVES, MUTAT. RES. 206(4):447-454, 1988"
+39115-11-2,EPA3,1,-1,,OC[C@H]1O[C@@H](Oc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+75-38-7,VITIC,1,-1,,FC(=C)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+67-20-9,EPA2,1,-1,"NITROFURN,NITROFUNA",[O-][N+](=O)c1oc(\C=N\N2CC(=O)NC2=O)cc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+114-83-0,VITIC,1,-1,"ACPHENHYD",CC(=O)NNc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2876-22-4,EPA1,1,-1,,Nc1cccc2nc3ccccc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+749-49-5,CCRIS,0,-1,,COc1ccc2nccc(C(OC(=O)C(C)O)C3CC4CCN3CC4C=C)c2c1,"SIDEROPOULOS,AS AND SPECHT,SM, EVALUATION OF MICROBIAL TESTING METHODSFOR THE MUTAGENICITY OF QUINOLINE AND ITS DERIVATIVES, CURR. MICROBIOL. 11(2):59-65, 1984"
+142438-64-0,CCRIS,1,-1,,CCC1=C(C(=O)OC)C(=O)OC1C,"KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992"
+635-27-8,EPA1,1,-1,,Clc1cccc2ncccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M230,EPA1,1,-1,,C[C@@H](O)CN(CC(=O)C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+362-74-3,CCRIS,0,-1,,CCCC(=O)Nc1ncnc2c1ncn2C3OC4COP(=O)(O)OC4C3OC(=O)CCC,"SHIMADA,H AND EBINE,Y, MUTAGENICITY STUDIES WITH N6,O2'-DIBUTYRYLCYCLIC ADENOSINE 3',5'-MONOPHOSPHATE (DBCAMP), MUTAT. RES. 192(1):1-6,1987"
+3074-00-8,EPA1,0,-1,,O=C1c2cccc3ccc4ccc5cccc1c5c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-44-1,VITIC,0,-1,,Cc1cccc(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+60129-67-1,CCRIS,1,-1,,OCCN(CCO)c1ccc(cc1)N=Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-],"ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994"
+16813-36-8,EPA2,1,-1,,O=NN1CCC(=O)NC1=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+86853-93-2,CCRIS,0,-1,,O=C1c2ccccc2c3c1ccc4ccc5ccccc5c34,"MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996"
+423-39-2,CCRIS,0,-1,,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)I,"DODD,DE HOFFMAN,GM AND HARDY,CJ, PERFLUORO-N-BUTYL IODIDE: ACUTETOXICITY, SUBCHRONIC TOXICITY AND GENOTOXICITY EVALUATIONS, INT. J. TOXICOL.23(4):249-258, 2004"
+40911-07-7,EPA3,1,-1,,CCCCN(CC[C@@H](C)O)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+613-12-7,EPA1,1,-1,,Cc1ccc2cc3ccccc3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112965-21-6,CCRIS,0,-1,,CC(\C=C\C(O)C1CC1)C2CCC3\C(=C\C=C\4/CC(O)CC(O)C4=C)\CCCC23C,"KITAGAKI,T, OGUMA,Y, YOKOTA,F, ONO,M, SHIRAKAWA,K, NAGATA,M ANDKONISHI,R, A MUTAGENICITY STUDY OF CALCIPOTRIOL (MC903),J. TOXICOL. SCI.21(SUPPL. 2):465-474, 1996"
+121-89-1,VITIC,1,-1,,CC(=O)c1cccc(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+124-70-9,CCRIS,1,-1,,C[Si](Cl)(Cl)C=C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y90"
+546-80-5,EPA3,0,-1,"THUJONE",CC(C)[C@@]12C[C@@H]1[C@H](C)C(=O)C2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+71339-55-4,CCRIS,1,-1,,Cc1c2ccccc2c(CO)c3ccccc13,"SURH,YJ, BLOMQUIST,JC,"
+36504-68-4,EPA3,1,-1,,C1Cc2cc3ccc4cccc5ccc(c2[C@@H]6O[C@H]16)c3c45,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+610-48-0,EPA1,0,-1,,Cc1cccc2cc3ccccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3958-60-9,CCRIS,0,-1,,[O-][N+](=O)c1ccccc1CBr,"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
+116911-14-9,CCRIS,1,-1,,OCC(O)C(N=N#N)c1ccccc1,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
+60-29-7,VITIC,0,-1,"DIETHYLET",CCOCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+614-48-2,CCRIS,0,-1,,[O-][N+](=O)c1cccc(\C=C\C(=O)c2ccccc2)c1,"MULLEN,CA, RASHID,KA AND MUMMA,RO, MUTAGENIC POTENCY OF SOMECONJUGATED NITROAROMATIC COMPOUNDS AND ITS RELATIONSHIP TO STRUCTURE, MUTAT.RES. 188(4): 267-274, 1987"
+4261-16-9,CCRIS,1,-1,,Nc1c2ncn(Cc3ccccc3)c2nc[n+]1[O-],"GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993"
+933-88-0,EPA1,1,-1,,Cc1ccccc1C(=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64811-02-5,CCRIS,0,-1,,OS(=O)(=O)Oc1c2ccccc2c3ccc4cccc5ccc1c3c45,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
+NOCAS_M10,EPA1,1,-1,"ETHACRIDI,ETHACRILA",CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+244775-76-6,CCRIS,1,-1,,CCCON(OC(=O)C)C(=O)c1ccccc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+1034-41-9,VITIC,0,-1,,OC1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98-86-2,VITIC,0,-1,"ACETOPHEO",CC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+52171-93-4,EPA3,1,-1,,CC1=CCCc2c1cc(C)c3c2ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+116355-83-0,CCRIS,0,-1,"FUMONISB1",CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O,"GELDERBLOM,WC AND SNYMAN,SD, MUTAGENICITY OF POTENTIALLY CARCINOGENICMYCOTOXINS PRODUCED BY FUSARIUM MONILIFORME, MYCOTOXIN RES. 7(2):46-52,1991"
+336629-39-1,CCRIS,1,-1,,CCCOc1cc(c(OC)cc1N\N=C(/C(=O)C)\C(=O)Nc2ccc(cc2)[N+](=O)[O-])c3cc(OCCC)c(N\N=C(/C(=O)C)\C(=O)Nc4ccc(cc4)[N+](=O)[O-])cc3OC,"NAKPATHOM,M HINKS,D AND FREEMAN,HS, SYNTHESIS AND EVALUATION OFORGANIC PIGMENTS. 4. NEW MONOARYLIDE AND DIARYLIDE PIGMENTS, DYES PIGM.48(2):93-103, 2001"
+56438-59-6,CCRIS,1,-1,,COc1ccc(CCC2CO2)cc1,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
+4337-51-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2C(=O)NSc2c1,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+59-92-7,EPA3,1,-1,,N[C@H](Cc1ccc(O)c(O)c1)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+2634-33-5,EPA1,0,-1,,Oc1nsc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+523-50-2,EPA1,0,-1,"ANGELICIN",O=C1Oc2c(C=C1)ccc3occc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+491-80-5,EPA1,0,-1,"BIOCHANIA",COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1503-91-9,EPA1,0,-1,,CC(=O)N(O)c1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17177-50-3,CCRIS,1,-1,,OCC(O)C1CO1,"ADLER,ID, KLIESCH,U, NYLUND,L AND PELTONEN,K, IN VITRO AND IN VIVOMUTAGENICITY OF THE BUTADIENE METABOLITES BUTADIENE DIOLEPOXIDE, BUTADIENEMONOEPOXIDE AND DIEPOXYBUTANE, MUTAGENESIS 12(5):339-345, 1997"
+123-31-9,VITIC,0,-1,"HYDROQUON",Oc1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98114-60-4,EPA1,1,-1,,CCN=NO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+63358-49-6,CCRIS,0,-1,,CNC(=O)CC(N)C(=O)NC(C(=O)NC1C2SC(C)(C)C(N2C1=O)C(=O)O)c3ccc(O)cc3,"ONO,T, NITO,S, AOI,Y AND HIGAKI,K, MUTAGENCITY STUDIES OFASPOXICILLIN, OYO YAKURI 30(2):249-255, 1985"
+55022-75-8,CCRIS,0,-1,,O1C2C1C3N=NC2C4OC34,"STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE AND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996"
+26541-56-0,EPA1,1,-1,,CC(=O)ON(C(=O)C)c1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+27729-98-2,CCRIS,0,-1,,Fc1ccc(cc1)C2OC2C(=O)c3ccccc3,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+103-84-4,VITIC,0,-1,"ACETANILI",CC(=O)Nc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+102-81-8,VITIC,0,-1,,CCCCN(CCO)CCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+99523-86-1,CCRIS,1,-1,,Cc1ccc2nsc(N)c2c1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+102408-25-3,EPA1,1,-1,,Cn1c(N)nc2ccc3ncccc3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+520-18-3,EPA1,1,-1,"KAEMPFERO",OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M401,EPA1,0,-1,,Oc1cccc2OC(=O)C(=Cc12)[C@@H]3CCc4ccccc4C3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+484-20-8,VITIC,1,-1,"BERGAPTEN,PSOBERAN",COc1c2C=CC(=O)Oc2cc3occc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13345-26-1,GENETOX,1,-1,,Oc1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,"CANCER RES 36:3350-3357,1976"
+66452-61-7,CCRIS,1,-1,,CC(C)Sc1cc(Cc2ccc(N)c(SC(C)C)c2)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
+75-25-2,VITIC,1,-1,"BROMOFORM",BrC(Br)Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+54-21-7,EPA1,0,-1,"SALICYNH4,ANACARDAT,SALICYLBI,BISUBSALI,SALICATCH,CHOLMGSAL,HISTAMSAL,IMIDAZSAL,SALICYLMG,SALICYLHG,METHENSAL,METRSALNA,NIKSALIN,PICOLAMIN,SALCOLEX,SALICYALU,SALICYLCA,SALICATCU,SALICDIET,SALICYLLI,SALICYMDO,SALICYMOR,SALICYLOL,SALICYLSR,SALICATNA,TISALICYL",OC(=O)c1ccccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13256-32-1,EPA3,1,-1,,CNC(=O)N(C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+90098-04-7,CCRIS,0,-1,"REBAMIPID",OC(=O)C(Cc1cc(O)nc2ccccc12)NC(=O)c3ccc(Cl)cc3,"KANEKO,E, SHIBAHARA,T, KATO,K, AWOGI,T, ITOH,T, FUKAZAWA,Y ANDTSUSHIMOTO,G, IN VITRO MUTAGENICITY TESTS OF THE ANTIULCER AGENT(+/-)-2-(4-CHLOROBENZOYLAMINO)- 3-[2(1H)-QUINOLINON-4-YL]PROPIONIC ACID(OPC-12759), IYAKUHIN KENKYU 20(2): 492-8,1989"
+71807-56-2,CCRIS,0,-1,,Cc1[nH]cnc1CSCCN=C(NCC#C)NC#N,"ISHIDA,F, KONDO,H, FUKUSHIMA,M AND KAMEI,T,MUTAGENIC EVALUATION OFETINTIDINE (BL-5641), A NOVEL HISTAMINE H2-RECEPTOR ANTAGONIST, USING REVERSEMUTATION TESTS IN BACTERIA AND FORWARD MUTATION TESTS IN V79 CHINESE HAMSTERCELLS, MUTAT. RES. 188(4):301-306, 1987"
+NOCAS_M152,EPA1,1,-1,,CC(C)(COC[C@H]1CO1)COC[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+102-06-7,VITIC,1,-1,,N=C(Nc1ccccc1)Nc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5405-41-4,VITIC,0,-1,,CCOC(=O)CC(C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+38915-40-1,EPA1,1,-1,,CCCCOc1ccc2nc3cc(Cl)ccc3c(NCCCN(CC)CCCl)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+135626-95-8,CCRIS,0,-1,,CC1(CC(O)C2(C)C(CCC3C4(C)CCCC23OC4=O)C1)C=C,"HENGSTLER,JG, LOEFFLER,S, SCHAEFER,M, GLATT,HR, FUCHS,J, FLESCH,P ANDOESCH,F, DNA STRAND BREAK INDUCTION, MUTAGENICITY, AND CYTOTOXICITY OF THEMYCOTOXINS 11BETA-HYDROXY-7-DEOXYROSENONOLACTONE, ROSENONOLACTONE, ANDTRICHOTHECIN, MYCOTOXIN RES. 8(2):77-83, 1992"
+129018-59-3,CCRIS,1,-1,,Cn1c(nc2ncc(cc12)c3ccccc3)[N+](=O)[O-],"WILD,D, WATKINS,BE AND VANDERLAAN,M, AZIDO-AND NITRO-PHIP, RELATIVESOF THE HETEROCYCLIC ARYLAMINE AND FOOD MUTAGEN PHIP - MECHANISM OF THEIRMUTAGENICITY IN SALMONELLA, CARCINOGENESIS 12(6):1091-1096, 1991"
+475-38-7,EPA1,1,-1,"NAPHTHAZA",Oc1ccc(O)c2C(=O)C=CC(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106532-67-6,CCRIS,1,-1,,CC(C)CC(=O)\N=C\1/SN(C(=O)CC(C)C)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+19202-92-7,EPA3,0,-1,,C[C@@H]1C[C@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](O[C@]3(C)O)[C@]4(C)[C@H]1C=CC4=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+13379-35-6,EPA1,1,-1,,COc1ccc2Oc3cc(OC)cc(O)c3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+94764-55-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)sc3ccccc23,"WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION"
+298-18-0,VITIC,1,-1,,C1O[C@H]1[C@H]2CO2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+33424-05-4,EPA3,1,-1,,C1O[C@@H]1c2cc3ccccc3c4ccccc24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+67450-45-7,CCRIS,0,-1,"U-48753E",CCC(=O)N(C1CCCC1N(C)C)c2ccc(Cl)c(Cl)c2,"AARON,CS, STANKOWSKI,LF JR, HARBACH,PR, VALENCIA,R, MAYO,JK,MIRSALIS,J, MAZUREK,JH, STEINMETZ,KL, WISER,SK, ZIMMER,DM AND TRZOS,RJ,COMPARATIVE MUTAGENICITY TESTING OF A DRUG CANDIDATE, U-48753E: MECHANISM OFINDUCTION OF GENE MUTATIONS IN MAMMALIAN CELLS AND QUANTITATION OF POTENTIALHAZARD, MUTAT. RES. 223(2):111-120, 1989"
+149396-90-7,CCRIS,0,-1,,Cc1cc(C(O)c2ncc([N+](=O)[O-])n2C)c(O)c(c1)C(C)(C)C,"DUBINI,F, RIVIERA,L, SCALTRITO,MM AND BELLOTTI,MG, SUSCEPTIBILITY OFHELICOBACTER PYLORI AND PHARMACOKINETIC PROPERTIES IN MICE OF NEW5-NITROIMIDAZOLE DERIVATIVES DEVOID OF MUTAGENIC ACTIVITY IN THE AMES TEST, J.CHEMOTHER. (FLORENCE) 5(3):168-173, 1993"
+437-50-3,EPA1,1,-1,,COc1cc(O)c2C(=O)c3cc(O)ccc3Oc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112-80-1,EPA1,0,-1,"CUOLEATE,ELAIDATE,MONOETINO,MONTAN103",CCCCCCCC\C=C\CCCCCCCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+34041-03-7,CCRIS,1,-1,,CN(C)C(=S)SNCCNSC(=S)N(C)C,"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
+97-41-6,CCRIS,0,-1,,CCOC(=O)C1C(C=C(C)C)C1(C)C,"SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985"
+41830-80-2,EPA1,1,-1,,Nc1ccc2N=C3C(=CC(=N)c4ccccc34)Oc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+129129-64-2,CCRIS,0,-1,,CN1C=CN(CCC[n+]2ccc(cc2)C(=O)N)C1\C=N\O,"ORNER,G, SEEWALD,JB, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF1-[1-(2-HYDROXYIMINOMETHYL-3-METHYL)IMIDAZOLO]-3-[1-(4-CARBOMOYLPYRIDINIUM)]-PROPANE DICHLORIDE HYDRATE IN THE AMES SALMONELLA/MAMMALIAN MICROSOMEMUTAGENICITY TEST, LETTERMAN ARMY INSTITUTE OF RESEARCH, LAIR-IR-383:TOXICOLOGYSER-239, JULY 1989"
+148193-37-7,CCRIS,0,-1,,Nc1ccc2C(=O)NSc2c1,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+104775-36-2,EPA1,0,-1,"DQ-2511",CNC(=O)c1cccc(NCC(=O)NCCc2ccc(OC)c(OC)c2)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107-16-4,VITIC,0,-1,,OCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6264-66-0,EPA1,1,-1,,Nc1ccc(Oc2ccc(N)c(N)c2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+34592-47-7,EPA1,0,-1,,OC(=O)[C@@H]1CSCN1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7251-61-8,EPA1,0,-1,,Cc1cnc2ccccc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2068-78-2,CCRIS,0,-1,,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)C7C(O)(C(OC(=O)C)C8(CC)C=CCN9CCC67C89)C(=O)OC)C1,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+160543-06-6,CCRIS,0,-1,,Cc1ccc2c(CO)c3ccc4ccccc4c3nc2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
+90-19-7,EPA1,1,-1,"RHAMNETIN",COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88193-04-8,EPA1,1,-1,,Cc1cc2[nH]c3cc(C)c4ccccc4c3c2c5ccccc15,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+10353-53-4,CCRIS,1,-1,,C=CCCC1CO1,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+5836-85-1,EPA1,1,-1,,COc1cc2C(=O)CCc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97-99-4,CCRIS,0,-1,"THFA",OCC1CCCO1,"AESCHBACHER,HU, WOLLEB,U, LOLIGER,J, SPADONE,JC AND LIARDON,R,CONTRIBUTION OF COFFEE AROMA CONSTITUENTS TO THE MUTAGENICITY OF COFFEE, FOODCHEM. TOXICOL. 27(4):227-232, 1989"
+210245-96-8,CCRIS,0,-1,,CN(C)c1ccc(cc1)N=Nc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2,"BARNI,E BAROLO,C QUAGLIOTTO,P VALLDEPARAS,J AND VISCARDI,G, NOVELAZOBENZENE DERIVATIVES CONTAINING A GLUCOPYRANOSIDE MOIETY. PART I: SYNTHESIS,CHARCTERISATION AND MUTAGENIC PROPERTIES, DYES PIGM. 46(1):29-36,2000"
+92382-74-6,CCRIS,1,-1,,CCN(CC)[N+](=NO)[O-],"DONOVAN,PJ, SMITH,GT, LAWLOR,TE, CIFONE,MA, MURLI,H AND KEEFER,LK,QUANTIFICATION OF DIAZENIUMDIOLATE MUTAGENICITY IN FOUR DIFFERENT IN VITROASSAYS, NITRIC OXIDE 1(2):158-166, 1997"
+98096-09-4,CCRIS,1,-1,,Cc1ccc2C(=O)c3cccc4ccc1c2c34,"RICE,JE, MAKOWSKI,GS, HOSTED,TJ,JR AND LAVOIE,EJ, METHYLENE-BRIDGEDBAY REGION CHRYSENE AND PHENANTHRENE DERIVATIVES AND THEIR KETO ANALOGS:MUTAGENICITY IN SALMONELLA TYPHIMURIUM AND TUMOR INITIATING ACTIVITY ON MOUSESKIN, CANCER LETT. 27(2):199-206, 1985"
+146818-20-4,CCRIS,1,-1,,CCc1ccc(NC(=O)c2csc(c2)[N+](=O)[O-])cc1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+31120-85-1,CCRIS,1,-1,,CCOP(=O)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,"ONODERA,S, MAEDA,S AND SAITOH,T, MUTAGENIC AND MASS SPECTROMETRICCHARACTERIZATION OF OXYGEN ANALOGS (P=0) DERIVATIZED FROM ORGANOTHIOPHOSPHORUSPESTICIDES, KANKYO KAGAKU 5(3):617-624, 1995"
+642-83-1,CCRIS,0,-1,"ACEGLATON",CC(=O)OC1C2OC(=O)C(OC(=O)C)C2OC1=O,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+128753-93-5,CCRIS,0,-1,,CC12OOC1(CO)Oc3ccccc23,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
+1193-54-0,EPA1,1,-1,,ClC1=C(Cl)C(=O)NC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+501-92-8,EPA1,0,-1,,Oc1ccc(CC=C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+140-88-5,VITIC,0,-1,"DR9700475,DR9800782,EUDRAE30D",CCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M9,EPA1,1,-1,,ClC[C@H](Br)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2431-96-1,EPA1,0,-1,,CCN(CC)C(=O)Cc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88-96-0,VITIC,0,-1,,NC(=O)c1ccccc1C(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+107-21-1,VITIC,0,-1,"DR9804550,ETHYLENEG",OCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+106636-46-8,EPA1,1,-1,,Cc1cn2c(N=O)c(nc2s1)c3ccc(cc3)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+158366-46-2,EPA1,1,-1,,CC(=O)c1c(cc([N+](=O)[O-])n1[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+145241-76-5,CCRIS,1,-1,,Fc1ccc2cccnc2c1F,"KATO,T, SAEKI,K, KAWAZOE,Y AND HAKURA,A, EFFECTS OF OLIGOFLUORINESUBSTITUTION ON THE MUTAGENICITY OF QUINOLINE: A STUDY WITH TWELVEFLUOROQUINOLINE DERIVATIVES, MUTAT. RES. 439(2):149-157, 1999"
+51357-79-0,CCRIS,1,-1,,Nc1snc2ccc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+113058-39-2,EPA1,1,-1,,Oc1cccc2c3cc4ccccc4cc3c5ccccc5c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+71-33-0,EPA1,0,-1,,O=C1NC=NC(=O)N1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+125369-84-8,CCRIS,1,-1,,[O-][N+](=O)c1ccccc1\C=C\C=C(/C#N)\c2ccc(Br)cc2,"MASLAT,AO AND AL-ARAB,M, MUTAGENIC ACTIVITY OF THREE PENTADIENENITRILEDERIVATIVES OF SUSPECTED HERBICIDAL ACTION,TOXICOL. ENVIRON. CHEM.30(1-2):95-99, 1991"
+99-04-7,VITIC,0,-1,,Cc1cccc(c1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2883-98-9,CCRIS,1,-1,"ASARONEAL",COc1cc(OC)c(\C=C\C)cc1OC,"RAMOS-OCAMPO,VE AND HSIA,MTS, MUTAGENICITY AND DNA-DAMAGING ACTIVITYOF CALAMUS OIL, ASARONE ISOMERS, AND DIMETHOXYPROPENYLBENZENE ANALOGUES,PHILLIP. ENTOMOL. 7(3):275-291, 1988"
+1875-48-5,EPA1,0,-1,,NN1C(=O)c2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+655-86-7,EPA1,1,-1,"DR9900399",Nc1cc2nc3ccccc3nc2cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+149862-57-7,CCRIS,0,-1,,CC(C)CCNc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+3416-21-5,CCRIS,1,-1,,Cc1ccc2cc3c4ccccc4C5OC5c3c6CCc1c26,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+2458-12-0,VITIC,1,-1,,Cc1ccc(cc1N)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+15562-42-2,CCRIS,0,-1,,COc1ccc2C(=O)c3nccc4cc(OC)c(OC)c(c2c1)c34,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
+62018-91-1,EPA3,1,-1,,CCCCN(C[C@H](O)CCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+143922-96-7,CCRIS,1,-1,,Cc1c(N)cccc1N=[N+]([O-])c2cccc(N)c2C,"SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUNDS, XENOBIOTICA 22(6):633-640, 1992"
+114838-69-6,CCRIS,1,-1,,CC(=O)O[C@@H]1[C@]2(C)C[C@]2(C=O)C(=C3CC(C)(C)C[C@]13O)C=O,"ANKE,H, STERNER,O AND STEGLICH,W, STRUCTURE-ACTIVITY RELATIONSHIPS FORUNSATURATED DIALDEHYDES. 3. MUTAGENIC, ANTIMICROBIAL, CYTOTOXIC, AND PHYTOTOXICACTIVITIES OF MERULIDIAL DERIVATIVES, J. ANTIBIOT. 42(5):738-744,1989"
+24903-48-8,EPA1,1,-1,,c1ccc2c(c1)ccc3cc4c(ccc5ccncc45)cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+102-50-1,VITIC,1,-1,,COc1ccc(N)c(C)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6313-44-6,CCRIS,0,-1,,[O-][N+](=O)C1c2ccccc2C(=O)c3ccccc13,"MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985"
+58917-67-2,CCRIS,1,-1,,OC1C2OC2c3c(cc4ccc5cccc6ccc3c4c56)C1O,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
+693-98-1,VITIC,0,-1,"MEIMIDAZ2",Cc1ncc[nH]1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+76150-91-9,EPA1,0,-1,,Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13256-06-9,EPA3,1,-1,,CCCCCN(CCCCC)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+42397-64-8,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3c(ccc4ccc1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+21259-20-1,GENETOX,1,-1,,CC(C)CC(=O)OC1CC2(COC(=O)C)C(OC3C(O)C(OC(=O)C)C2(C)C34CO4)C=C1C,"PROC NATL ACAD SCI USA 72:5135-5139,1975"
+112-52-7,VITIC,0,-1,"LAURYLCHL",CCCCCCCCCCCCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+131119-01-2,CCRIS,1,-1,,Cn1c(CC(=O)OCCCl)c(C(=O)O)c2ccccc12,"LOPEZ DE CERAIN,A, GARCIA,E, GULLON,A, IGNACIO,RJ AND MONGE,A,MUTAGENIC EVALUATION OF SOME TRIAZINO INDOLES USING THE SALMONELLA/MAMMALIANMICROSOME ASSAY, MUTAGENESIS 5(4):307-311, 1990"
+1028-11-1,CCRIS,0,-1,"NITROSUPY",[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2ccccn2,"TEMCHAROEN,P, NERAPATTANAKID,S, TOSKULKAO,C, GLINSUKON,T, PAOVARO,CAND RUCHIRAWAT,S, MUTAGENIC ACTIVITY OF NEWLY SYNTHESIZED SULFA DRUGS TOSALMONELLA TYPHIMURIUM, MUTAT. RES. 321(4):187-195, 1994"
+32692-19-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2NCCc2c1,"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
+81-55-0,VITIC,1,-1,,Oc1ccc(c2C(=O)c3c(C(=O)c12)c(O)ccc3[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+482-89-3,EPA3,1,-1,"INDIGOTIN",Oc1c([nH]c2ccccc12)C3=Nc4ccccc4C3=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+59283-76-0,CCRIS,1,-1,,Cc1c(NO)cc(cc1[N+](=O)[O-])[N+](=O)[O-],"PADDA,RS WANG,CY HUGHES,JB AND BENNETT,GN, MUTAGENICITY OFTRINITROTOLUENE AND METABOLITES FORMED DURING ANAEROBIC DEGRADATION BYCLOSTRIDIUM ACETOBUTYLICUM ATCC 824, ENVIRON. TOXICOL. CHEM. 19(12):2871-2875,2000"
+930-68-7,VITIC,0,-1,,O=C1CCCC=C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+67028-20-0,EPA1,0,-1,,Cc1cccc2cc3ccc4ccccc4c3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+555-84-0,EPA1,1,-1,,[O-][N+](=O)c1oc(\C=N\N2CCNC2=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13909-09-6,CCRIS,1,-1,"SEMUSTINE",CC1CCC(CC1)NC(=O)N(CCCl)N=O,"ASHBY,J, VOGEL,EW, TINWELL,H, CALLANDER,RD AND SHUKER,DEG,MUTAGENICITY TO SALMONELLA, DROSOPHILA AND THE MOUSE BONE MARROW OF THE HUMANANTINEOPLASTIC AGENT FOTEMUSTINE: PREDICTION OF CARCINOGENIC POTENCY, MUTAT.RES. 286(1):101- 109, 1993"
+147151-64-2,CCRIS,0,-1,,CC12CCC3C(CCC4=CC(=O)NCCC34C)C1CCC2OC(=O)\C=C\c5cccc(c5)N(CCCl)CCCl,"VOUTSINAS,G, KAPPAS,A, DEMOPOULOS,NA AND CAMOUTSIS,C, MUTAGENICITY OFFOUR HOMO-AZA-STEROIDAL ESTERS OF M-N,N-BIS(2-CHLOROETHYL)AMINOCINNAMIC ACID INTHE AMES TEST, MUTAT. RES. 319(4):325-329, 1993"
+159416-83-8,CCRIS,0,-1,,COc1cc(C)cc2c(O)c(cc(O)c12)c3c(C)cc4c(O)ccc(O)c4c3OC,"HAZRA,B, PAL,S, SHETTY,TK AND BHATTACHARYA,RK, AN INVESTIGATION ON THEMUTAGENIC ACTIVITY OF DIOSPYRIN AND ITS SEMISYNTHETIC DERIVATIVES, MED. SCI.RES. 23(7):449-450, 1995"
+90597-22-1,CCRIS,0,-1,,NC1=NC(=O)N(C=C1)C2C=C(CO)C(O)C2O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y90"
+21313-86-0,CCRIS,1,-1,,Nc1[nH]cnc2nc(nc12)c3ccc(cc3)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
+86334-97-6,CCRIS,0,-1,,OC1CCC(O)(CN(N=O)C(Cc2ccccc2)C(=O)O)C(O)C1O,"POOL,BL, ROEPER,H, ROEPER,S AND ROMRUEN,K, MUTAGENICITY STUDIES ONN-NITROSATED PRODUCTS OF THE MAILLARD BROWNING REACTION:N-NITROSO-FRUCTOSE-AMINO ACIDS, FOOD CHEM. TOXICOL. 22(10):797-801,1984"
+58139-46-1,EPA3,1,-1,,[O-][N+](=O)c1ccc(s1)c2csc(NC=O)n2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+6344-63-4,EPA1,1,-1,,Nc1cccc2c1Cc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106232-36-4,CCRIS,1,-1,,O=Nc1[nH]cnc1c2ccccc2,"EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988"
+18883-66-4,CCRIS,1,-1,,CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+96563-07-4,CCRIS,1,-1,,CC1c2ccccc2c3cc(C)ccc13,"LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985"
+597-25-1,EPA1,0,-1,,COP(=O)(OC)N1CCOCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+491-59-8,EPA1,1,-1,"CHRYSAROB",Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105-87-3,EPA3,0,-1,"NERYLACET",CC(=CCC\C(=C/COC(=O)C)\C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+136950-74-8,CCRIS,1,-1,,CC(=O)c1ccc2[nH]c3c(C)cc(c(C)c3c2c1)[N+](=O)[O-],"ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III. METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997"
+91085-62-0,EPA1,1,-1,,Cl\C=C(\Cl)/SCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+116-54-1,EPA1,1,-1,,COC(=O)C(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+58683-84-4,EPA3,1,-1,,COc1cc(ccc1[N+](=O)[O-])N=Nc2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+17804-35-2,VITIC,0,-1,"BENOMYL",CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1747-60-0,EPA3,1,-1,,COc1ccc2nc(N)sc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+13743-07-2,EPA2,1,-1,"HENU",NC(=O)N(CCO)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+129812-24-4,CCRIS,1,-1,,CC1=CC(=O)Oc2cc3OC4(C)OOC4(C)c3cc12,"ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. (12):1227-1236,1990"
+159092-73-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(cc3ccccc3c2c1)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+476-71-1,CCRIS,0,-1,"DOMESTICI",COc1cc2CCN(C)C3Cc4cc5OCOc5cc4c(c1O)c23,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
+67019-26-5,CCRIS,0,-1,,CCCCCCCC(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+101489-25-2,CCRIS,0,-1,,COc1ccc(O)c2C(=O)c3c(OC)cc4OC5OCCC5c4c3Oc12,"MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOME ASSAY, MUTAT. RES.173(3):217-222, 1986"
+106532-72-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccccc3Cl)\c2c1)C(=O)c4ccccc4Cl,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+75-91-2,VITIC,1,-1,"BUHYPEROX",CC(C)(C)OO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+112654-68-9,CCRIS,1,-1,,ClC(=C1OC(=O)C(=C1)Cl)Cl,"SMEDS,A, FRANZEN,R AND KRONBERG,L, OCCURRENCE OF SOME CHLORINATED ENOLLACTONES AND CYCLOPENTENE-1,3-DIONES IN CHLORINE-TREATED WATERS, ENVIRON. SCI.TECHNOL. 29(9):1839-1844, 1995"
+13109-99-4,CCRIS,1,-1,"BA-42517",[O-][N+](=O)c1cnc(s1)N2CCCC2=O,"HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985"
+124489-20-9,CCRIS,1,-1,,Cn1c(NO)nc2ncc(cc12)c3ccccc3,"BUONARATI,MH AND FELTON,JS, ACTIVATION OF 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE (PHIP) TO MUTAGENIC METABOLITES,CARCINOGENESIS(LONDON) 11(7):1133-8, 1990"
+63449-41-2,EPA1,0,-1,"BENZODODE",CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+21884-44-6,EPA2,0,-1,"LUTEOSKYR",Cc1cc(O)c2C(=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)c8c(O)cc(C)c(O)c8C(=O)C467)C35C(=O)c2c1O)O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+65267-04-1,EPA1,1,-1,,NC(=O)CNC(=O)N(CCCl)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+279242-11-4,CCRIS,0,-1,,CC(C)(C)c1ccc(cc1)c2ccc(cc2)[N+](=O)[O-],"HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001"
+3244-90-4,EPA3,0,-1,,CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+111249-52-6,CCRIS,1,-1,,Cc1cc(N)c(C)c2c3ccccc3[nH]c12,"ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III. METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997"
+4196-87-6,VITIC,0,-1,,CC(COC(=O)c1ccccc1)(COC(=O)c2ccccc2)COC(=O)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+129812-30-2,CCRIS,0,-1,,CC12OOC1(C)c3ccc4cccnc4c3O2,"ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. (12):1227-1236,1990"
+123-92-2,VITIC,0,-1,,CC(C)CCOC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M291,EPA1,1,-1,,CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C(=CC[C@H](C=C12)C(=C)C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+28342-33-8,EPA1,1,-1,,COc1ccc2c3ccc4cc5OCOc5cc4c3N(C)C(=O)c2c1OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+220168-43-4,CCRIS,1,-1,,Cc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+1516-74-1,CCRIS,1,-1,,N#N=Nc1nc2ccccc2[nH]1,"WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989"
+146-68-9,CCRIS,0,-1,,[O-][N+](=O)c1ccc(cc1)n2nc(n[n+]2c3ccc(I)cc3)c4ccccc4,"CATALLO,WJ, GALE,RJ, WONG,RL AND BENDER,ME,REDUCIBLE DYE2-(P-IODOPHENYL)-3- (P-NITROPHENYL)-5-(PHENYL)-2H-TETRAZOLIUM CHLORIDE (INT) FORUSE IN AQUATIC TOXICOLOGY: NOTES ON CHEMICAL STRUCTURE, ELECTROCHEMISTRY, ANDTOXICITY, ASTM SPEC. TECH. PUBL. 1096(AQUAT. TOXICOL. RISK ASSESS.: 13 THVOL.):222-236, 1990"
+873-76-7,EPA1,0,-1,,OCc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+127-47-9,CCRIS,0,-1,"RETINOLAC",CC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,"FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97A AND TA102. (I), KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 37:447-452, 1986"
+70222-95-6,CCRIS,1,-1,,COc1cccc2C(=O)c3c(O)c4C(CC(O)(Cc4c(O)c3C(=O)c12)C(=O)CO)OC5CC(C(O)C(C)O5)N(C)C,"THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURIUM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986"
+107210-39-9,CCRIS,1,-1,,CN(C)CCCNc1c2ccccc2nc3c(ccc(c13)[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C,"FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND PLASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989"
+6810-26-0,EPA1,1,-1,,ONc1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98-11-3,VITIC,0,-1,"BESILATCA,BESILATCO",OS(=O)(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+159092-80-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)c(cc3cccc(c23)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+125369-76-8,CCRIS,1,-1,,Cc1ccc(cc1)\C(=C\C=C\c2ccccc2[N+](=O)[O-])\C#N,"AL-ARAB,MM, GHANEM,BS AND MASLAT,AO, SYNTHESIS OF 2,5-DIARYL-2,4-PENTADIENENITRILES AND THEIR SPECTRAL, FLUORESCENCE AND MUTAGENIC PROPERTIES,TOXICOL. ENVIRON. CHEM. 25(2-3):155-162, 1990"
+72492-12-7,EPA1,0,-1,"SPIZOFURO",CC(=O)c1ccc2OC3(CC3)C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97-42-7,EPA3,0,-1,,CC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+33175-34-7,CCRIS,0,-1,,ONc1ccc(Cl)c(Cl)c1,"MCMILLAN,DC, SHADDOCK,JG, HEFLICH,RH, CASCIANO,DA AND HINSON,JA,EVALUATION OF PROPANIL AND ITS N-OXIDIZED DERIVATIVES FOR GENOTOXICITY IN THESALMONELLA TYPHIMURIUM REVERSION, CHINESE HAMSTER OVARY/HYPOXANTHINE GUANINEPHOSPHORIBOSYL TRANSFERASE, AND RAT HEPATOCYTE/DNA REPAIR ASSAYS, FUNDAM. APPL.TOXICOL. 11(3): 429-439, 1988"
+110-21-4,VITIC,0,-1,,NC(=O)NNC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+55556-93-9,EPA3,1,-1,,OC1CCN(CC1)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+83287-02-9,EPA1,1,-1,"MENISPORP",COc1ccc2c(c1)C(=O)c3c(OC)c(OC)cc4ccnc2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+19622-55-0,CCRIS,1,-1,"CL-64855,CL-75805",Cn1c(ncc1[N+](=O)[O-])c2nnc(N)s2,"DE MORAIS,MA,JR, DECASSIA CAFE FERREIRA,R AND DE SOUZA FERREIRA,LC,MUTAGENIC ACTIVATION OF CL64,855, AN ANTI-TRYPANOSOMA CRUZI NITRODERIVANT, BYBACTERIAL NITROREDUCTASES, GENET. MOL. BIOL. 21(4):567-572, 1998"
+67508-86-5,EPA3,1,-1,,CN[C@H]1C[C@@H](O[C@H]2C[C@](O)(Cc3c(O)c4C(=O)c5cccc(OC)c5C(=O)c4c(O)c23)C(=O)C)O[C@@H](C)[C@@H]1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+7422-80-2,EPA1,0,-1,,CCCCN(N)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3333-66-2,EPA1,1,-1,,Cc1c(C)c2c(Cl)c3ccccc3nc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+128-95-0,EPA1,1,-1,"DIAMANT14",Nc1ccc(N)c2C(=O)c3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55965-84-9,EPA1,1,-1,"KATHON-CG",CN1SC(=CC1=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-37-2,EPA3,0,-1,,Clc1cccc(Br)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+98-82-8,VITIC,0,-1,"CUMENE",CC(C)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+79-06-1,EPA2,0,-1,"ACRYLAMID",NC(=O)C=C,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+121-17-5,VITIC,0,-1,,[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5470-37-1,CCRIS,0,-1,,CC1NC(Cc2c1[nH]c3ccccc23)C(=O)O,"PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992"
+120-75-2,EPA1,0,-1,,Cc1nc2ccccc2s1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+73870-33-4,EPA1,1,-1,,O=NN1CCSC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+121625-60-3,CCRIS,0,-1,,CC12OC1C3CCCCC3c4ccccc24,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
+83053-60-5,EPA1,0,-1,,CCCCOc1cc2C(=O)CCc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111955-14-7,EPA1,1,-1,,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N(N=O)c2ccc(cc2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7763-77-1,EPA3,1,-1,,Cl[C@@H]1CO1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+621-96-5,EPA1,1,-1,,Nc1ccc(\C=C\c2ccc(N)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6190-65-4,EPA1,0,-1,,CC(C)Nc1nc(N)nc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M182,EPA1,1,-1,,CC[C@@H](C)COC(=O)\C=C\c1ccc(cc1)\N=C\c2ccc(OC)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+607-35-2,CCRIS,1,-1,,[O-][N+](=O)c1cccc2cccnc12,"DELLARCO,VL AND PRIVAL,MJ, MUTAGENICITY OF NITRO COMPOUNDS INSALMONELLA TYPHIMURIUM IN THE PRESENCE OF FLAVIN MONONUCLEOTIDE IN APREINCUBATION ASSAY, ENVIRON. MOL. MUTAGEN. 13(2):116-127, 1989"
+130536-38-8,CCRIS,0,-1,,OC1C=Cc2ncccc2C1O,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
+91-62-3,VITIC,1,-1,,Cc1ccc2ncccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+185-70-6,EPA1,0,-1,,C1CCC2(CC1)CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M224,EPA1,1,-1,,C1CC[C@H]2O[C@H]2C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-67-8,EPA1,0,-1,"MESITYLEN",Cc1cc(C)cc(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88-73-3,EPA2,1,-1,,[O-][N+](=O)c1ccccc1Cl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+2381-39-7,EPA1,1,-1,,Cc1c2ccccc2c3ccc4cccc5ccc1c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+86-50-0,VITIC,1,-1,"AZINPHOSM",COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+25081-31-6,EPA1,1,-1,,OC(=O)CN(CC(=O)O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+117929-15-4,CCRIS,1,-1,,[O-][N+](=O)c1cc2ccc3cc(cc4ccc(c1)c2c34)[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K"
+72999-11-2,CCRIS,0,-1,,COC(=O)\C(=C\c1occc1)\[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+17433-31-7,VITIC,0,-1,"AZAPICYL",CC(=O)NNC(=O)c1ccccn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+170660-63-6,CCRIS,1,-1,,ClC1C(=O)NC(=O)C1=C(Cl)Cl,"HADDON,WF, BINDER,RG, WONG,RY, HARDEN,LA, WILSON,RE, BENSON,M ANDSTEVENS KL, POTENT BACTERIAL MUTAGENS PRODUCED BY CHLORINATION OF SIMULATEDPOULTRY CHILLER WATER, J. AGRIC. FOOD CHEM. 44(1):256-263, 1996"
+77500-04-0,EPA1,1,-1,,Cc1cnc2ccc3c(nc(N)n3C)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+163275-67-0,CCRIS,1,-1,,Fc1cccc2ccc3ncccc3c12,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+52744-22-6,CCRIS,1,-1,,CC(=O)C1(O)CC(O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1,"VASIL'EVA,SV, MAKHOVA,EV, EFREMENKOVA,OV AND BARTOSHEVICH,YE:GENOTOXIC AND MUTAGENIC EFFECTS OF ANTITUMOR ANTHRACYCLINES AND AGLYCONES:STUDIES WITH"
+1069-55-2,CCRIS,0,-1,"BUCRILATE",CC(C)COC(=O)C(=C)C#N,"RIETVELD,EC, GARNAAT,MA AND SEUTTER-BERLAGE,F, BACTERIAL MUTAGENICITYOF SOME METHYL 2-CYANOACRYLATES AND METHYL 2-CYANO-3-PHENYLACRYLATES, MUTAT.RES. 188(2):97-104, 1987"
+619-90-9,EPA1,1,-1,,CC(=O)OCc1ccc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M338,EPA1,0,-1,,CC(=O)O[C@H]1[C@H](O)[C@@H]2O[C@H]3C=C(C)C(=O)[C@H](O)[C@@]3(CO)[C@@]1(C)[C@@]24CO4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105427-03-0,CCRIS,1,-1,,O=C(Nc1ccccc1)C2CO2,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+523-47-7,EPA3,0,-1,,CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+NOCAS_M126,EPA1,1,-1,,COC(=O)[C@]12O[C@@]1(C)[C@@](C)(O)NC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+20589-63-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3cccc4cccc(c5cccc1c25)c34,"ANDERSON,JG, MCCALLA,DR, BRYANT,DW, MCCARRY,BE AND BROMKE,AM,METABOLIC ACTIVATION"
+446-86-6,EPA1,1,-1,"AZATHIOPR,AZATHIONA",Cn1cnc(c1Sc2[nH]cnc3ncnc23)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16665-89-7,CCRIS,0,-1,,CCc1cccc(CC)c1NC(=O)C,"TESSIER,DM AND CLARK,JM, QUANTITATIVE ASSESSMENT OF THE MUTAGENICPOTENTIAL OF ENVIRONMENTAL DEGRADATIVE PRODUCTS OF ALACHLOR, J. AGRIC. FOODCHEM. 43(9): 2504-2512, 1995"
+NOCAS_M372,EPA1,0,-1,,NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14953-62-9,CCRIS,1,-1,,[O-][N+](=O)c1[nH]cnc1c2ccccc2,"EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988"
+106-27-4,EPA1,0,-1,"DR9607510",CCCC(=O)OCCC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+493-52-7,EPA1,1,-1,"METHYLRED",CN(C)c1ccc(cc1)N=Nc2ccccc2C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+885-62-1,CCRIS,0,-1,,OS(=O)(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+110690-43-2,CCRIS,0,-1,"BOF-A2",CCOCN1C=C(F)C(=O)N(C(=O)c2cccc(c2)C(=O)Oc3nc(OC(=O)c4ccccc4)ccc3C#N)C1=O,"SHIBAHARA,T, KANEKO,E, ITOH,T, AWOGI,T, TSUSHIMOTO,G, TAKAHASHI,N,MARSHALL,RR AND KIRKLAND,DJ, MUTAGENIC AND CLASTOGENIC PROPERTIES OF3-[3-(6-BENZOYLOXY-3-CYANO-2-PYRIDYLOXYCARBONYL)BENZOYL]-1-ETHOXYMETHYL-5-FLUOROURACIL(BOF-A2), A NEW 5-FLUOROURACIL DERIVATIVE WITH ANTITUMOR ACTIVITY,J. TOXICOL. SCI. 18(3):11-19, 1993"
+3787-28-8,EPA1,1,-1,,ClC(=C(Cl)C=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+928-73-4,CCRIS,0,-1,,NC(=O)N\N=C\C(=O)O,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
+163275-65-8,CCRIS,1,-1,,Fc1cnc2ccc3ccccc3c2c1,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+50-84-0,VITIC,0,-1,,OC(=O)c1ccc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+304-28-9,EPA1,1,-1,,CC(=O)Nc1ccc2c(Cc3cc(NC(=O)C)ccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97747-88-1,CCRIS,0,1,,CN(C)c1ccc(cc1)C2CC3(C)C(CCC3(O)\C=C\CO)C4CCC5=CC(=O)CCC5=C24,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
+95896-78-9,EPA1,1,-1,,Cc1cnc2cc(C)c3c(nc(N)n3C)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2752-54-7,CCRIS,0,-1,,CC(C)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 1984"
+95-84-1,VITIC,1,-1,,Cc1ccc(O)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+125973-99-1,EPA1,1,-1,,ClCC1=CC(=O)OC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+63390-11-4,EPA1,1,-1,,Nc1ccc(cc1)c2cc(Cl)c(N)c(Cl)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54522-53-1,CCRIS,0,1,,COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C1C)OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC9OC(C)C(O)C(O)C9O,"KIM,SW, SON,KH AND CHUNG,KC, MUTAGENIC EFFECT OF STEROIDAL SAPONINSFROM SMILAX CHINA RHIZOMES, YAKHAK HOECHI 33(5):285-289, 1989"
+2945-96-2,EPA1,1,-1,,COc1cc(N=Nc2ccc(N)cc2)c(C)cc1N=Nc3c(O)c4cc(N)ccc4cc3S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+62681-13-4,EPA3,1,-1,,CCOC(=O)N(CCOC(=O)C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+3531-19-9,CCRIS,1,-1,,Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+16757-83-8,EPA1,1,-1,,Cc1cc2cc3ccccc3c4ccc5cccc1c5c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+94-70-2,EPA1,0,-1,,CCOc1ccccc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+33399-00-7,CCRIS,0,-1,"BROMFENVP",CCOP(=O)(OCC)O\C(=C/Br)\c1ccc(Cl)cc1Cl,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
+10227-50-6,CCRIS,1,-1,"BA-34357",O=C1NCCN1c2nccs2,"HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985"
+19083-00-2,CCRIS,0,1,,CC1CCC2(OC1)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C2C)OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC9OC(C)C(O)C(O)C9O,"KIM,SW, SON,KH AND CHUNG,KC, MUTAGENIC EFFECT OF STEROIDAL SAPONINSFROM SMILAX CHINA RHIZOMES, YAKHAK HOECHI 33(5):285-289, 1989"
+134109-01-6,CCRIS,0,-1,,OC1C(O)c2c(Cl)c3ccccc3cc2c4ccccc14,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
+91254-92-1,CCRIS,1,-1,,Oc1cc2cccc3ccc4ccc(c1c4c23)[N+](=O)[O-],"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
+60877-85-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=N\c2snc3c(Cl)cc(Cl)cc23)cc1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+96839-34-8,CCRIS,0,-1,,OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],"SAYAMA,M, MORI,M, SHIROKAWA,T, INOUE,M, MIYAHARA,T AND KOZUKA,H,MUTAGENICITY OF 2,6-DINITROTOLUENE AND ITS METABOLITES, AND THEIR RELATEDCOMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 226(3):181-184, 1989"
+670-54-2,EPA1,0,-1,,N#CC(=C(C#N)C#N)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98079-51-7,CCRIS,1,-1,"LOMEFLOXA,NY-198,LOMEFLMES",CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,"ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC"
+87-44-5,EPA3,0,-1,,C\C\1=C\CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+64283-13-2,GENETOX,1,-1,,OC1C(O)c2c3ccccc3cc4ccc5cccc1c5c24,"CANCER RES 37:1757-1762,1977"
+8065-48-3,EPA3,1,-1,"DEMETON",CCOP(=S)(OCC)OCCSCC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+10114-58-6,VITIC,1,-1,,Nc1ccc(N=Nc2cccc(c2)N=Nc3ccc(N)cc3N)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+918-00-3,EPA1,1,-1,,CC(=O)C(Cl)(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+96-69-5,VITIC,0,-1,,Cc1cc(O)c(cc1Sc2cc(c(O)cc2C)C(C)(C)C)C(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+525-03-1,EPA1,0,-1,,NC1c2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+822-36-6,VITIC,0,-1,"MEIMIDAZ4",Cc1c[nH]cn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M398,EPA1,0,-1,,CCCC[C@@H](CC)CN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M95,EPA1,1,-1,,C([C@H]1CO1)c2ccc(Cc3ccccc3)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+58-94-6,VITIC,0,-1,"CHLOROTHI,CHLOROTNA",NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M255,EPA1,1,-1,,O1[C@@H]2[C@H]1c3c(c4ccccc24)c5ccccc5c6ccccc36,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+79-92-5,EPA1,0,-1,,CC1(C)[C@@H]2CC[C@@H](C2)C1=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M289,EPA1,1,-1,"MENTHONE",CC(C)[C@@H]1CC[C@@H](C)CC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+36164-42-8,EPA1,1,-1,,CC(=O)Nc1ccc2cccnc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M92,EPA1,1,-1,,O[C@@H]1Cc2cc3cccc4ccc5ccc1c2c5c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M374,EPA1,0,-1,,CC(C)CC[C@@H](C)Nc1ccc(N[C@H](C)CCC(C)C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91991-18-3,CCRIS,1,-1,,CC(=O)Nc1snc2ccc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+51-36-5,VITIC,0,-1,,OC(=O)c1cc(Cl)cc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+126-99-8,VITIC,0,-1,,ClC(=C)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+70987-78-9,CCRIS,1,-1,,Cc1ccc(cc1)S(=O)(=O)OCC2CO2,"SINSHEIMER,JE, CHEN,R, DAS,SK, HOOBERMAN,BH, OSORIO,S AND YOU,Z, THEGENOTOXICITY OF ENANTIOMERIC ALIPHATIC EPOXIDES, MUTAT. RES. 298(3):197-206,1993"
+514-78-3,CCRIS,0,-1,"CANTHAXAN",C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)CCC2(C)C,"AZUINE,MA, GOSWAMI,UC, KAYAL,JJ AND BHIDE,SV, ANTIMUTAGENIC ANDANTICARCINOGENIC EFFECTS OF CAROTENOIDS AND DIETARY PALM OIL, NUTR. CANCER17(3):287-295, 1992"
+5679-89-0,EPA1,0,-1,,Cc1ccc(cc1[N+](=O)[O-])N=[N+]([O-])c2ccc(C)c(c2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+53693-67-7,CCRIS,0,-1,,Nc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(N)cc4,"WUEBBLES,BJY AND FELTON,JS, EVALUATION OF LASER DYE MUTAGENICITY USINGTHE AMES/ SALMONELLA MICROSOME TEST, ENVIRON. MUTAGEN. 7(4):511-522,1985"
+32784-82-0,EPA1,1,-1,"864-T,IMPROSULF",CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64099-26-9,CCRIS,1,-1,,COc1nsc2ccc(cc12)[N+](=O)[O-],"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+106-99-0,VITIC,1,-1,,C=CC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+610-39-9,CCRIS,1,-1,,Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+2873-97-4,VITIC,0,-1,,CC(=O)CC(C)(C)NC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2310-17-0,EPA1,0,-1,"PHOSALONE",CCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50782-69-9,CCRIS,0,-1,"VX",CCOP(=O)(C)SCCN(C(C)C)C(C)C,"GOLDMAN,M, ROSENBLATT,LS, WILSON,BW, KAWAKAMI,TG, CULBERTSON,MR,SCHREIDER,JP, REMSEN,JF AND SHIFRINE,M, TOXICITY STUDIES ON AGENT VX, GOV. REP.ANNOUNCE. INDEX (U.S.) 89(8):1-251, 1989"
+142713-64-2,CCRIS,1,-1,,COc1cc(CNC(=O)C(C)Br)ccc1O,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992"
+533-74-4,EPA3,1,-1,"DAZOMET",CN1CSC(=S)N(C)C1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+5806-00-8,CCRIS,0,-1,,Cc1c(cccc1[N+](=O)[O-])N=[N+]([O-])c2cccc(c2C)[N+](=O)[O-],"SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUNDS, XENOBIOTICA 22(6):633-640, 1992"
+115-32-2,VITIC,0,-1,"DICOFOL",OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+16338-97-9,EPA3,1,-1,,C=CCN(CC=C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+459-56-3,EPA1,0,-1,,OCc1ccc(F)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2675-77-6,VITIC,1,-1,"CHLORONEB",COc1cc(Cl)c(OC)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+110-18-9,VITIC,0,-1,"DR9807509",CN(C)CCN(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4430-25-5,EPA1,0,-1,,Oc1c(Br)cc(cc1Br)C2(OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4cc(Br)c(O)c(Br)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4801-39-2,VITIC,1,-1,,NCC(=O)Nc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+93673-37-1,EPA1,1,-1,,O[C@H]1C=Cc2c(ccc3c4C=Cc5cccc(cc23)c45)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+626-17-5,EPA1,0,-1,,N#Cc1cccc(c1)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101-84-8,VITIC,0,-1,,O(c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6146-52-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2[nH]ccc2c1,"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
+66789-78-4,CCRIS,0,-1,,CC(C)CC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984"
+61841-39-2,EPA1,1,-1,,Nc1ccc(cc1)c2ccc(N)c(c2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91-08-7,VITIC,1,-1,,Cc1c(cccc1N=C=O)N=C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+24463-15-8,EPA1,1,-1,,OCc1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+86803-19-2,EPA1,1,-1,,ClCc1cccc2cc3ccc4cccc5ccc(c12)c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56-55-3,VITIC,1,-1,"BENZANTHR",c1ccc2cc3c(ccc4ccccc34)cc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+159092-75-8,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c(cc3ccccc3c12)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+120404-27-5,CCRIS,0,-1,,OCCNc1ccc(cc1)N=Nc2ccc(cc2)N(CCO)CCO,"SHAHIN,MM, EVALUATION OF THE MUTAGENICITY OF AZO DYES IN SALMONELLATYPHIMURIUM: A STUDY OF STRUCTURE-ACTIVITY RELATIONSHIPS, MUTAGENESIS 4(2):115-125, 1989"
+1197-01-9,VITIC,0,-1,,Cc1ccc(cc1)C(C)(C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7269-58-1,CCRIS,1,-1,,Nc1nc(NO)c2ncn(C3OC(CO)C(O)C3O)c2n1,"MCCARTNEY,M, MCCOY,EC, ROSENKRANZ,HS AND GINER-SOROLLA,A, CARCINOGENICN-HYDROXYLAMINOPURINE DERIVATIVES DO NOT ACT AS BASE ANALOG MUTAGENS INSALMONELLA TYPHIMURIUM, MUTAT. RES. 144(4):231-237, 1985"
+138-42-1,CCRIS,0,-1,,OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+41372-08-1,EPA2,0,-1,,CC(N)(Cc1ccc(O)c(O)c1)C(=O)O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+6959-47-3,VITIC,1,-1,,ClCc1ccccn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+93673-33-7,CCRIS,1,-1,,O1C2C1c3c4c2cccc4cc5ccc6ccccc6c35,"BARTCZAK,AW, SANGAIAH,R, BALL,LM, WARREN,SH AND GOLD,A, SYNTHESIS ANDBACTERIAL MUTAGENICITY OF THE CYCLOPENTA OXIDES OF THE FOUR CYCLOPENTA-FUSEDISOMERS OF BENZANTHRACENE, MUTAGENESIS 2(2):101-105, 1987"
+122-57-6,EPA3,1,-1,,CC(=O)\C=C/c1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+146795-33-7,CCRIS,1,-1,,CCc1ccccc1NC(=O)c2csc(c2)[N+](=O)[O-],"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+1929-82-4,VITIC,1,-1,,Clc1cccc(n1)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+461-58-5,EPA1,1,-1,"DR9701836",NC(=N)NC#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-01-0,VITIC,0,-1,"DEANOL,DEANOLHCL",CN(C)CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+100690-33-3,CCRIS,1,-1,,CCCCCOc1ccc(cc1)N=O,"GUPTA,RL, DEY,DK AND JUNEJA,TR, STRUCTURE-MUTAGENICITY RELATIONSHIPSWITHIN A SERIES OF PARA-ALKOXYNITROSOBENZENES, TOXICOL. LETT. 28(2-3):125-132,1985"
+39179-91-4,EPA1,1,-1,,Cc1ccc(NCCCl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95-48-7,VITIC,0,-1,"CRESOL",Cc1ccccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+111712-49-3,CCRIS,0,-1,,BrCC(Br)CCOP(=O)(OCCC(Br)CBr)OCCC(Br)CBr,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
+132297-89-3,CCRIS,1,-1,,COc1ccc2nc3c(cc2c1)c4cccc5cccc3c45,"RAY,JK AND KAR,GK, ASSESSMENT OF THE MUTAGENIC ACTIVITY OF SOMEACENAPHTHO(1,2-B)QUINOLINES, CANCER LETT. 71(1-3):1-3, 1993"
+545-06-2,EPA3,1,-1,,ClC(Cl)(Cl)C#N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+481-39-0,EPA1,1,-1,"JUGLONE",Oc1cccc2C(=O)C=CC(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6623-66-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2OC(=O)c3ccccc3c2c1,"WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION"
+150445-98-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)nc(\C=N\OCc3ccccc3[N+](=O)[O-])n2Cc4ccc(Cl)cc4Cl,"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
+21490-63-1,EPA1,1,-1,,C[C@@H]1O[C@@H]1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+148-82-3,EPA3,1,-1,"MEDPHALAN",N[C@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+NOCAS_M190,EPA1,1,-1,,C[C@@H](O)c1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51-21-8,EPA2,0,-1,"FLUOROURA,FURACILNA,FLUORTROM",Oc1ncc(F)c(O)n1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+3343-64-4,CCRIS,0,-1,,CCCCSCCC(N)C(=O)O,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
+82-28-0,VITIC,1,-1,,Cc1ccc2C(=O)c3ccccc3C(=O)c2c1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+483-84-1,VITIC,1,-1,,Oc1c(cc(c2ccc(cc12)S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+59804-37-4,EPA1,0,-1,,CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3520-42-1,EPA1,1,-1,,CCN(CC)c1ccc2C(=C3C=CC(=[N+](CC)CC)C=C3Oc2c1)c4ccc(cc4S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+142438-72-0,CCRIS,0,-1,,CCC1(OC1(C(=O)N)C(=O)OC)C(C)O,"KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992"
+80-08-0,VITIC,0,-1,"DAPSONE",Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6633-40-5,CCRIS,1,-1,,Oc1ccc2c(Cc3cc(ccc23)[N+](=O)[O-])c1,"CUI,XS, BERGMAN,J AND MOLLER,L, PRENEOPLASTIC LESIONS, DNA ADDUCTFORMATION AND MUTAGENICITY OF 5-,7- AND 9-HYDROXY-2-NITROFLUORENE, METABOLITESOF THE AIR POLLUTANT 2-NITROFLUORENE, MUTAT. RES. 369(3-4):147-156,1996"
+6428-31-5,EPA1,1,-1,,Nc1ccc(N=Nc2ccc(cc2)N=Nc3c(N)c4c(O)c(N=Nc5ccc(cc5)N=Nc6ccc(N)cc6N)c(cc4cc3S(=O)(=O)O)S(=O)(=O)O)c(N)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+86674-50-2,CCRIS,1,-1,,OC1C(O)c2ccc(c3ccc4cccc1c4c23)[N+](=O)[O-],"EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986"
+98033-26-2,CCRIS,1,-1,,Cc1nc2c(ccc3ccc4ccc(O)cc4c23)[nH]1,"FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A ANDBARTSCH,H, SUBSTITUTED HYDROXYPHENANTHRENES IN OPIUM PYROLYSATES IMPLICATED INOESOPHAGEAL CANCER"
+833-50-1,EPA1,0,-1,,o1c(nc2ccccc12)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+139259-64-6,CCRIS,1,-1,,CC(C)ON(OC(=O)C)C(=O)c1ccccc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+127502-69-6,CCRIS,1,-1,,CC(C)c1cc(ccc1N)c2ccccc2,"GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTAT. RES. 498(1-2):19-37,2001"
+94500-54-6,EPA1,1,-1,,ClCc1cc2cccc3ccc4cc5ccccc5c1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+113698-22-9,EPA1,1,-1,,COC1=CC(=O)c2c(nc(C)c3c4ccccc4[nH]c23)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+86439-49-8,EPA1,1,-1,,Nc1cc2[nH]c3ccccc3c2cc1[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75-08-1,VITIC,0,-1,,CCS,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+353-59-3,VITIC,0,-1,,FC(F)(Cl)Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+622-79-7,CCRIS,1,-1,,N#N=NCc1ccccc1,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
+1484-12-4,EPA1,1,-1,,Cn1c2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13284-42-9,EPA1,0,-1,,CC\C=C/C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+134998-76-8,EPA1,1,-1,,O=Nc1ccc2ccc3c4CCCCc4cc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+83-79-4,EPA3,0,-1,,COc1cc2OC[C@@H]3Oc4c5C[C@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+135295-00-0,EPA1,1,-1,,OCc1ccc2c3cccc4cccc(c2c1)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1119-40-0,VITIC,0,-1,"GLUTARDME",COC(=O)CCCC(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+618-39-3,EPA1,0,-1,"BENZAMIDI",NC(=N)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3546-41-6,EPA1,1,-1,"PYRVINIUM,PYRVINIUE",CN(C)c1ccc2c(ccc(\C=C\c3cc(C)n(c3C)c4ccccc4)[n+]2C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+128-08-5,EPA1,1,-1,"BRSUCCINI",BrN1C(=O)CCC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+184582-67-0,CCRIS,0,-1,,CN1c2ccc3OCCOCCOCCOCCOCCOCCOc4ccc1c(c4)C(=S)c2c3,"TANAKA,M, CSURI,K, MUCSI,I, MOLNAR,J, GALY,JP AND BARBE,J,MUTAGENICITY OF SYNTHETIC ACRIDINONES AND THIOACRIDINES IN DIRECT AMESSALMONELLA MUTAGENICITY ASSAY, HETEROCYCL. COMMUN. 2(5):463-467, 1996"
+7433-46-7,EPA1,0,-1,,CNC(=O)NO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3113-72-2,VITIC,1,-1,,Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M114,EPA1,1,-1,,[O-][N+](=O)c1ccc(O[C@H]2CO2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107-35-7,VITIC,0,-1,"TAURINE",NCCS(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+88-21-1,EPA1,1,-1,"ORTHANILA",Nc1ccccc1S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+19866-62-7,CCRIS,0,-1,,[O-][n+]1cc2ncccc2cn1,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+15299-08-8,EPA1,1,-1,,Cc1ccc2c(c1)c3cc4ccccc4c5cc6ccccc6c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2498-75-1,EPA1,1,-1,,Cc1ccc2c(ccc3cc4ccccc4cc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+57-14-7,EPA1,1,-1,"DMHYDRA11",CN(C)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+192-87-0,CCRIS,0,-1,,C1c2ccccc2c3c1ccc4ccc5ccccc5c34,"MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996"
+119-65-3,EPA1,0,-1,"DR9606478",c1ccc2cnccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+22994-85-0,CCRIS,1,-1,"BENZNIDAZ",[O-][N+](=O)c1nccn1CC(=O)NCc2ccccc2,"FERREIRA,RCC AND FERREIRA,LCS, MUTAGENICITY OF NIFURTIMOX ANDBENZNIDAZOLE IN THE SALMONELLA/MICROSOME ASSAY, BRAZ. J. MED. BIOL. RES.19(1):19-25, 1986"
+141-38-8,CCRIS,0,-1,,CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CC)CCCC,"CANTER,DA, ZEIGER,E, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,COMPARATIVE MUTAGENICITY OF ALIPHATIC EPOXIDES IN SALMONELLA, MUTAT. RES.172(2):105-138, 1986"
+121-47-1,VITIC,0,-1,"METANILAT",Nc1cccc(c1)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+75476-80-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2C=CCc2c1,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
+18523-47-2,CCRIS,1,-1,,OC(=O)CCN=N#N,"LAVELLE,JM AND MANGOLD,JB, STRUCTURE-ACTIVITY RELATIONSHIPS OF THEAZIDE METABOLITE, AZIDOALANINE, IN S. TYPHIMURIUM, MUTAT. RES. 177(1):27-33,1987"
+10169-02-5,EPA3,0,-1,,Oc1ccc2ccccc2c1N=Nc3ccc(c4ccc(cc4S(=O)(=O)O)N=Nc5c(O)ccc6ccccc56)c(c3)S(=O)(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+70951-83-6,CCRIS,1,-1,,OC1C(O)c2c(ccc3c2ccc4ccccc34)C5OC15,"GLATT,H, WAMELING,C, ELSBERG,S, THOMAS,H, MARQUARDT,H, HEWER,A,PHILLIPS,DH, OESCH,F AND SEIDEL,A, GENOTOXICITY CHARACTERISTICS OF REVERSEDIOL-EPOXIDES OF CHRYSENE, CARCINOGENESIS 14(1):11-19, 1993"
+81542-82-7,CCRIS,0,-1,,CC(C)(C)NCC(O)COc1ccc(O)cc1C2CCCC2,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
+25103-58-6,EPA3,0,-1,,CCCCC(S)(CCC)CCCC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+98-08-8,VITIC,0,-1,,FC(F)(F)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7779-16-0,VITIC,0,-1,,Nc1ccccc1C(=O)OC2CCCCC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+95389-75-6,CCRIS,1,-1,,Cn1c(N=N#N)nc2ccc3ccccc3c12,"WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989"
+14691-88-4,EPA1,1,-1,,CC1(C)CC(N)CC(C)(C)N1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6066-82-6,EPA1,0,-1,"HOSUCCINI",ON1C(=O)CCC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+141-97-9,EPA1,0,-1,"ETACETOAC",CCOC(=O)CC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+124617-86-3,CCRIS,1,-1,,CC(=O)ON(OCc1ccccc1)C(=O)c2ccccc2,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+61691-83-6,EPA3,1,-1,,COc1ccc([C@H](OC(=O)C)C=C)c2ccccc12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+183249-37-8,EPA1,1,-1,,C1C=Cc2c1ccc3ccc4ccccc4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97851-13-3,CCRIS,0,-1,,Oc1ccc(cc1[N+](=O)[O-])c2cccc(c2O)[N+](=O)[O-],"SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985"
+92-67-1,VITIC,1,-1,"BIPHENAMP",Nc1ccc(cc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+159714-85-9,CCRIS,1,-1,,CCc1c2C3OC3c4ccccc4c2cc5ccccc15,"GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994"
+124817-06-7,CCRIS,1,-1,,OC(CN=N#N)c1ccccc1,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
+75-26-3,EPA1,1,-1,,CC(C)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1594-56-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc(SC#N)c(c1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+443-48-1,EPA2,1,-1,"FLAP,METRONIDA,METRONHCL",Cc1ncc([N+](=O)[O-])n1CCO,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+57564-91-7,CCRIS,1,-1,,NC(CCC(=O)N(CC(=O)O)C(=O)C(N)CSN=O)C(=O)O,"CARTER,MH AND JOSEPHY,PD, MUTAGENICITY OF THIONITRITES IN THE AMESTEST. THE BIOLOGICAL ACTIVITY OF THIYL FREE RADICALS,BIOCHEM. PHARMACOL.35(21):3847-3851, 1986"
+603-54-3,VITIC,0,-1,,NC(=O)N(c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+607-30-7,EPA1,1,-1,,ONc1cccc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105467-73-0,CCRIS,1,-1,,OC1C2OC2c3c(ccc4nc5ccc6ccccc6c5cc34)C1O,"BONIN,AM, ROSARIO,CA, DUKE,CC, BAKER,RSU, RYAN,AJ AND HOLDER,GM, THEMUTAGENICITY OF DIBENZ[A,J]ACRIDINE, SOME METABOLITES AND OTHER DERIVATIVES INBACTERIA AND MAMMALIAN CELLS, CARCINOGENESIS 10(6):1079-1084, 1989"
+NOCAS_M199,EPA1,1,-1,,C=CC(=O)OC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+114882-46-1,EPA1,1,-1,,O=Nc1ccc2ccc3cc4ccccc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+41122-70-7,VITIC,0,-1,,CCCCCCc1ccc(cc1)c2ccc(cc2)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+80830-42-8,CCRIS,0,-1,"RENTIAPRI",OC(=O)C1CSC(N1C(=O)CCS)c2ccccc2O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON(2R,4R)-2-(O-HYDROXYPHENYL)-3-(3-MERCAPTOPROPIONYL)-4-THIAZOLIDINECARBOXYLICACID (SA 446), IYAKUHIN KENKYU 17(1):43-50, 1986"
+147-47-7,VITIC,0,-1,,CC1=CC(C)(C)Nc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+544-63-8,VITIC,0,-1,"MYRISTATE,DR0019529",CCCCCCCCCCCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M465,EPA1,0,-1,,C[C@@H]1OCCc2cc3c(cc12)C(C)(C)[C@@H](C)C3(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+63412-06-6,EPA2,1,-1,,CN(N=O)C(=O)c1ccccc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+67508-85-4,EPA3,1,-1,,CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(O)ccc(O)c5C(=O)c4cc3[C@H]1C(=O)OC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+103978-08-1,CCRIS,1,-1,"CP-67804",CCN1C=C(C(=O)O)C(=O)c2cc(F)c(c(F)c12)c3ccc(O)cc3,"ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC"
+123016-76-2,CCRIS,1,-1,,NC(=O)N(c1ccccc1)c2ccc(cc2)C(=O)O,"EL-TERRAS,A, BRAUN,R, STENZ,E AND SCHUSTER,G, MUTAGENICITY ASSAY WITHSALMONELLA TYPHIMURIUM REVEALING BIOTRANSFORMATION OF ANTIPHYTOVIRAL SUBSTANCESBY CELL-FREE PLANT EXTRACT, ZENTRALBL. MIKROBIOL. 144(3):197-202,1989"
+23355-64-8,CCRIS,1,-1,,OCCN(CCO)c1ccc(N=Nc2c(Cl)cc(cc2Cl)[N+](=O)[O-])c(Cl)c1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
+88741-68-8,EPA1,1,-1,,COc1ccc2C(=O)c3c(OC)c(OC)cc4ccnc(c2c1)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3351-28-8,EPA3,1,-1,,Cc1cccc2c1ccc3c4ccccc4ccc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+115609-71-7,EPA1,1,-1,,Cc1cnc2c(n1)c(C)cc3c2nc(N)n3C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+578-67-6,EPA1,1,-1,,Oc1cccc2ncccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24027-84-7,GENETOX,1,-1,,Oc1cc2cccc3ccc4c5ccccc5cc1c4c23,"PROC NATL ACAD SCI USA 72:5135-5139,1975"
+131862-22-1,CCRIS,1,-1,,CN(C)CCNC(=O)c1cccc2cc(oc12)c3ccccc3,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
+102791-33-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2OC(=O)c3cccc4ccc1c2c34,"EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986"
+113393-59-2,EPA1,1,-1,"DETERROL",CC(=C)c1ccc(C)c2ccc(CO)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M550,EPA1,0,-1,,CC(C)[C@@H]1CC[C@@H](C)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+84-11-7,EPA1,0,-1,,O=C1C(=O)c2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+180913-77-3,EPA1,1,-1,,CC(=O)Nc1ccc2C(=O)C(=O)c3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+345667-01-8,CCRIS,1,-1,,CC(C)(C)c1cc(ccc1NO)c2ccccc2,"HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001"
+873-69-8,CCRIS,0,-1,,O\N=C\c1ccccn1,"WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996"
+312304-89-5,CCRIS,1,-1,,CC(=O)OCN(CCCCCl)N=O,"ISHIKAWA,S SAITOH,N AND MOCHIZUKI,M, SYNTHESIS AND PROPERTIES OF NOVELBIFUNCTIONAL NITROSAMINES WITH OMEGA-CHLOROALKYL GROUPS, CHEM. PHARM. BULL.48(10):1500-1503, 2000"
+55446-27-0,EPA3,1,-1,,COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C([C@@H](O)C[C@@H]5O)c14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+63-25-2,EPA1,1,-1,"CARBARIL",CNC(=O)Oc1cccc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+155379-82-1,CCRIS,1,-1,,Cc1cc(N)cc(c1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
+100757-60-6,EPA1,0,-1,,ClCc1ccc2ccc3cc4ccccc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51325-35-0,EPA2,1,-1,,CC(=O)Nc1nc(NC(=O)C)nc(n1)c2oc(cc2)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+79-27-6,VITIC,0,-1,,BrC(Br)C(Br)Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4176-53-8,EPA1,1,-1,,Nc1cccc2c1ccc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+139495-76-4,CCRIS,1,-1,,CN1CCN(CC1)c2cc3N(C4CC4)C5=CC(=O)NC(=O)N5c3cc2F,"ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC"
+108-88-3,VITIC,0,-1,"TOLUENE",Cc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+56525-92-9,CCRIS,0,-1,,COc1nncc2ncccc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+2757-90-6,EPA1,1,-1,,N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+132742-02-0,CCRIS,1,-1,,[O-][N+](=O)c1c2C=CCCc2c3ccc4cccc5ccc1c3c45,"FU,PP, JUNG,H, VON TUNGELN,LS AND HEFLICH,RH, MUTAGENICITY OFMONONITRODIHYDROBENZO[A]PYRENES, MUTAT. RES. 245(4):277-285, 1990"
+6983-79-5,VITIC,1,-1,"ME-BIXIN",COC(=O)\C=C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)OC)/C)\C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+111380-08-6,EPA1,1,-1,,Cn1cnc(c2ccccc2)c1N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+218-08-6,EPA1,1,-1,,c1ccc2c(c1)ccc3c4cccnc4ccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+74006-72-7,CCRIS,0,-1,,O=C1CC2SCC=CN12,"WAKISAKA,Y, IZUMI,A AND NISHIMOTO,Y, MUTAGENICITY TEST OF 7432-S, ANORAL CEPHAM ANTIBIOTICS(I)-REVERSION TEST ON BACTERIA, CHEMOTHERAPY 37(SUPPL.1): 1073-1078, 1989"
+3268-49-3,EPA1,0,-1,,CSCCC=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+92339-11-2,CCRIS,0,-1,"IODIXANOL",CC(=O)N(CC(O)CN(C(=O)C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I,"IGARASHI,M, NAKAYAMA,S, JONES,E AND SHIMADA,H, MUTAGENCITY STUDIES OFIODIXANOL, A NEW NONIONIC ISOTONIC CONTRAST MEDIUM, J. TOXICOL. SCI. 20(SUPPL.1):125-131, 1995"
+153654-33-2,CCRIS,1,-1,,Oc1cc2[nH]c3ccccc3c2cc1[N+](=O)[O-],"HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993"
+97461-43-3,CCRIS,1,-1,,COC(=O)\C(=C\c1oc(cc1)[N+](=O)[O-])\C,"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+82-39-3,EPA1,1,-1,,COc1cccc2C(=O)c3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+129-73-7,EPA1,0,-1,,CN(C)c1ccc(cc1)C(c2ccccc2)c3ccc(cc3)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+143-16-8,VITIC,0,-1,,CCCCCCNCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1195-79-5,EPA3,0,-1,,C[C@]12CC[C@H](C1)C(C)(C)C2=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+683-51-2,EPA1,1,-1,,ClC(=C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+602-60-8,VITIC,1,-1,,[O-][N+](=O)c1c2ccccc2cc3ccccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+25168-15-4,EPA3,0,-1,,CC(C)CCCCCOC(=O)Cc1cc(Cl)c(Cl)cc1Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+24519-27-5,CCRIS,0,-1,,N#CC1=C(SCCS1)C#N,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
+5221-17-0,CCRIS,1,-1,,BrCC(Br)C=O,"GORDON,WP, SOEDERLUND,EJ, HOLME,JA, NELSON,SD, IYER,L, RIVEDAL,E ANDDYBING, E,THE GENOTOXICITY OF 2-BROMOACROLEIN AND 2,3-DIBROMOPROPANAL,CARCINOGENESIS 6(5):705-709, 1985"
+121-88-0,EPA2,1,-1,,Nc1ccc(cc1O)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+620-02-0,EPA1,0,-1,,Cc1oc(C=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+67809-14-7,EPA1,1,-1,,CN(C=O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+149-32-6,CCRIS,0,-1,,OCC(O)C(O)CO,"KAWAMURA,Y, SAITO,Y, IMAMURA,M AND MODDERMAN,JP, MUTAGENICITY STUDIESON ERYTHRITOL IN BACTERIAL REVERSION ASSAY SYSTEMS AND IN CHINESE HAMSTERFIBROBLAST CELLS, REGUL. TOXICOL. PHARMACOL. 24(2, PT. 2):S261-S263,1996"
+136-35-6,VITIC,1,-1,,N(N=Nc1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+16110-09-1,EPA1,0,-1,,Clc1ccc(Cl)nc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2154-67-8,EPA1,0,-1,,CC1(C)C=C(C(=O)O)C(C)(C)N1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16596-38-6,EPA1,1,-1,,CC(C)CN(N)CC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+122349-91-1,EPA1,1,-1,,Cc1cc(C)c2cc(C)c(N)cc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+579527-03-0,VITIC,1,-1,,Clc1cc(Cl)cc(c1)N2C(=O)N3C[C@H](C[C@@]3(Cc4ccc(cc4)C#N)C2=O)N=[N+]=[N-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+89-58-7,VITIC,1,-1,,Cc1ccc(C)c(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+363-03-1,EPA1,0,-1,,O=C1C=CC(=O)C(=C1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+139259-93-1,CCRIS,1,-1,,CC(=O)ON(OCc1ccc(cc1)C(C)(C)C)C(=O)c2ccccc2,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+58139-53-0,EPA3,1,-1,,CC(=O)Nc1nc(cs1)c2cc(cs2)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+1582-09-8,EPA2,1,-1,"DR0026195",CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+88-14-2,EPA1,0,-1,"FUROATE-2",OC(=O)c1occc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2278-22-0,CCRIS,1,-1,,CC(=O)OO[N+](=O)[O-],"KLEINDIENST,TE, SHEPSON,PB, EDNEY,EO AND CLAXTON,LD, PEROXYACETYLNITRATE: MEASUREMENT OF ITS MUTAGENIC ACTIVITY USING THE SALMONELLA/MAMMALIANMICROSOME REVERSION ASSAY, MUTAT. RES. 157(2-3):123-128, 1985"
+2646-17-5,VITIC,1,-1,,Cc1ccccc1N=Nc2c(O)ccc3ccccc23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+982-57-0,EPA3,0,-1,,O[C@H]([C@H](COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+108-64-5,EPA1,0,-1,,CCOC(=O)CC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64099-28-1,EPA1,1,-1,,COc1nsc2ccc(N)cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+70-25-7,EPA2,1,-1,"MNNG",CN(N=O)C(=N)N[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+NOCAS_M495,EPA1,0,-1,,[O-][N+](=O)c1ccc(cc1)[C@@H]2O[C@H]2C(=O)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+63038-82-4,EPA3,1,-1,,O[C@H]1[C@H](O)c2cc3ccc4ccccc4c3cc2[C@@H]5O[C@H]15,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+160543-18-0,CCRIS,0,-1,,Cc1c2C3OC3c4ccccc4c2nc5ccc(CO)cc15,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
+113600-17-2,EPA1,1,-1,,Fc1cccc2cc3c(cc12)c4cccc5cccc3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+116208-67-4,EPA1,1,-1,,Fc1ccc2c3cc4ccccc4cc3c5cccc1c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M200,EPA1,1,-1,,BrC[C@@H](Br)COC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1591-56-6,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccc(NC(=O)C)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95-57-8,VITIC,0,-1,,Oc1ccccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+947-73-9,EPA1,1,-1,,Nc1cc2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+159092-77-0,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c1c(cc3cccc(c23)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+1116-54-7,VITIC,1,-1,,OCCN(CCO)N=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+146795-44-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc(NC(=O)c2csc(c2)[N+](=O)[O-])cc1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+2439-35-2,VITIC,0,-1,,CN(C)CCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+334-22-5,EPA1,1,-1,"NORCHLORM",ClCCNCCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112368-26-0,CCRIS,0,-1,,OC(=O)CCC(=O)Nc1cc(Cl)c(Cl)c(Cl)c1,"RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987"
+70403-80-4,CCRIS,0,-1,,COc1ccc2cc3N(C)CCc4cc(OC)c(OC)c(c2c1)c34,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
+163275-68-1,CCRIS,1,-1,,Fc1ccc(F)c2c1ccc3ncccc23,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+1728-95-6,EPA1,1,-1,,COc1ccc(cc1)c2nc(c3ccccc3)c([nH]2)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+158729-24-9,CCRIS,0,-1,,Clc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+646-06-0,EPA1,0,-1,,C1COCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+8004-87-3,CCRIS,1,-1,,CNc1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C,"YAMAGUCHI,T, ADSORPTION OF CARCINOGENIC AND/OR MUTAGENIC PIGMENTS ONDNA-BINDING SEPHAROSE, AGRIC. BIOL. CHEM. 52(3):845-847, 1988"
+134170-56-2,CCRIS,0,-1,,COC(=O)c1oc(N(OC(=O)C)C(=O)C)c(c2ccccc2)c1c3ccccc3,"SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991"
+96-11-7,EPA1,1,-1,,BrCC(Br)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3096-52-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3ccccc3C(=O)c2c1,"WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION"
+463-40-1,CCRIS,0,-1,,CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y85"
+531-82-8,EPA2,1,-1,"ACTOFURAN",CC(=O)Nc1nc(cs1)c2oc(cc2)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+32433-28-6,CCRIS,0,-1,,CC(=O)Nc1ccnc2ccccc12,"JORDAN,VC, LABABIDI,MK AND LANGAN-FAHEY,S, SUPPRESSION OF MOUSEMAMMARY TUMORIGENESIS BY LONG-TERM TAMOXIFEN THERAPY, J. NATL. CANCER INST.83:492-496, 1991"
+13687-09-7,CCRIS,1,-1,"BISAZIR",CNP(=S)(N1CC1)N2CC2,"DEVI,KR AND REDDY,PP, MUTAGENICITY STUDIES OF AZIRIDINES USING HOSTMEDIATED ASSAY, MED. SCI. RES. 15(19):1175-1176, 1987"
+105708-74-5,CCRIS,1,-1,,BrCc1c2cccc3ccc4cc5cccc6ccc1c(c56)c4c23,"ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTERACT. 58(3):253-275,1986"
+305-03-3,VITIC,1,-1,"CHLORAMBU",OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+28124-29-0,EPA1,1,-1,,Nc1ccc2nc3c(N)cccc3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+147318-81-8,CCRIS,0,-1,,CSCC(NC(=O)COc1cccc2cnccc12)C(=O)NC(Cc3ccccc3)C(O)C(=O)N4CSCC4C(=O)NC(C)(C)C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y96"
+51938-13-7,EPA3,1,-1,,CCCCN(CCCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+96-91-3,VITIC,1,-1,,Nc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+557-91-5,EPA1,0,-1,,CC(Br)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4823-47-6,VITIC,1,-1,,BrCCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+133831-62-6,EPA1,1,-1,,[O-][N+](=O)c1ccccc1SS\C(=C(/Cl)\C(F)(F)F)\Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-63-4,VITIC,0,-1,"BUTAND114",OCCCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+146177-58-4,EPA1,1,-1,,Cc1cc2c(nc(N)n2C)c3nc(C)c(C)nc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2524-03-0,CCRIS,0,-1,,COP(=S)(Cl)OC,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+103369-09-1,CCRIS,0,-1,,CC(=O)OCNC(=O)c1ccc(Cl)cc1,"OVERTON,M, THREADGILL,MD, CHIPMAN,JK, GESCHER,A AND HICKMAN,JA, THEFORMATION AND METABOLISM OF N-HYDROXYMETHYL COMPOUNDS. IX.N-(ACETOXYMETHYL)-4-CHLOROBENZAMIDE, AN ELECTROPHILE BUT NOT A MUTAGEN INSALMONELLA TYPHIMURIUM, BIOCHEM. PHARMACOL. 35(23):4161-4165, 1986"
+106636-48-0,EPA1,1,-1,,[O-][N+](=O)c1ccc(cc1)c2nc3SCCn3c2[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+148-53-8,CCRIS,0,-1,,COc1cccc(C=O)c1O,"MIKULASOVA,M AND BOHOVICOVA,I, GENOTOXIC EFFECT OF VANILLINDERIVATIVES, BIOLOGIA (BRATISLAVA) 55(3):229-234, 2000"
+6639-36-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2sc3ccccc3c2c1,"WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION"
+41340-36-7,EPA1,0,-1,,CCc1cccc2c(CCO)c[nH]c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+33973-15-8,CCRIS,1,-1,,CC12OOC1(C)c3ccccc3O2,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
+134-20-3,VITIC,0,-1,"MEANTHRAN",COC(=O)c1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+81340-58-1,EPA1,1,-1,,[O-][N+](=O)c1ccc2c3ccccc3c4cccc5ccc1c2c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+555-16-8,CCRIS,1,-1,"DR9510450",[O-][N+](=O)c1ccc(C=O)cc1,"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+80-30-8,VITIC,0,-1,,Cc1ccc(cc1)S(=O)(=O)NC2CCCCC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+75-11-6,EPA1,0,-1,,ICI,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+139495-80-0,CCRIS,1,-1,,CN1CCN(CC1)c2cc3N(C4CC4)C5=CC(=O)N(O)C(=O)N5c3cc2F,"ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC"
+108283-49-4,CCRIS,1,-1,,CC(C)(C)OC(=O)NC(CN=N#N)C(=O)O,"LAVELLE,JM AND MANGOLD,JB, STRUCTURE-ACTIVITY RELATIONSHIPS OF THEAZIDE METABOLITE, AZIDOALANINE, IN S. TYPHIMURIUM, MUTAT. RES. 177(1):27-33,1987"
+NOCAS_M383,EPA1,0,-1,,ClC(Cl)[C@H](c1ccc(Cl)cc1)c2ccccc2Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+132059-53-1,CCRIS,1,-1,,OC1OC(=O)C(=C1C(Br)Br)Br,"RAMOS,I LLOVERAS,M SOLANS,X HUICI,A AND MESSEGUER,A, BROMINATEDANALOGS OF 3-CHLORO-4-(DICHLORO-METHYL)-5-HYDROXY-2(5H)-FURANONE: PREPARATIONSOF 3-CHLORO-4-(BROMOCHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE AND MUTAGENICITYSTUDIES, ENVIRON. TOXICOL. CHEM. 19(11):2631-2636, 2000"
+5623-11-0,EPA1,1,-1,,CC(=O)Nc1cccc(N)c1C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+23696-28-8,CCRIS,1,-1,"OLAQUINDO",Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-],"NUNOSHIBA,T AND NISHIOKA,H, GENOTOXICITY OF QUINOXALINE 1,4-DIOXIDEDERIVATIVES IN ESCHERICHIA COLI AND SALMONELLA TYPHIMURIUM, MUTAT. RES.217(3):203-209, 1989"
+84-24-2,EPA1,0,-1,,CCCCCC(=O)Cc1cc(O)cc2Oc3c(CCCCC)c(C(=O)O)c(O)cc3OC(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4170-30-3,EPA3,1,-1,,C\C=C/C=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+99520-57-7,CCRIS,0,-1,,OC1C(O)c2ccc3cccc4cc5c6ccccc6C1=c5c2c34,"RICE,JE, COLEMAN,DT, HOSTED,TJ JR, LAVOIE,EJ, MCCAUSTLAND,DJ ANDWILEY,JC JR, IDENTIFICATION OF MUTAGENIC METABOLITES OF INDENO[1,2,3-CD]PYRENEFORMED IN VITRO WITH RAT LIVER ENZYMES, CANCER RES. 45(11, PT. 1):5421-5425,1985"
+331-39-5,EPA2,0,-1,"CAFFEATE",OC(=O)\C=C\c1ccc(O)c(O)c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+191861-15-1,CCRIS,0,-1,,Fc1cnc2cccc(F)c2c1,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+142382-12-5,CCRIS,1,-1,,OC(=O)c1ccc(CCC(=O)CCC#N)cc1,"TATSUMI,K, KITAMURA,S, KATO,M AND HIRAOKA,K, METABOLISM OF SODIUMNIFURSTYRENATE, A VETERINARY ANTIMICROBIAL NITROFURAN IN ANIMALS AND FISH, DRUGMETAB. DISPOS. 20(2):226-233, 1992"
+109-69-3,VITIC,0,-1,"BUTYLCHLO",CCCCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+109-84-2,EPA2,1,-1,,NNCCO,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+2478-38-8,EPA1,0,-1,"ACETOSYRI",COc1cc(cc(OC)c1O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+159394-72-6,EPA1,1,-1,,[O-][N+](=O)c1ccc(\C=C\c2cccc(c2)C#N)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M131,EPA1,1,-1,,ClC(Cl)(Cl)C[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-05-4,VITIC,0,-1,"A-105,CORVIC,DR9607341",CC(=O)OC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+585-86-4,EPA1,0,-1,"MALTITOL",OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16310-69-3,EPA3,1,-1,,C1CCc2c(C1)ccc3cc4CCc5ccccc5c4cc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+570-24-1,VITIC,1,-1,,Cc1cccc(c1N)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+51775-36-1,CCRIS,0,-1,,ClCC1(CCl)C2CC(Cl)(Cl)C1(CCl)C(Cl)C2Cl,"STEINBERG,M, KINOSHITA,FK AND BALLANTYNE,M,MUTAGENICITY STUDIES WITHTOXAPHENE CONGENERS, ORGANOHALOGEN COMPD. 35(ANALYSIS, CHLORINATED BORNANES,CHIRAL CONTAMINANTS, POLYMER ADDITIVES AND MONOMERS):243-246, 1998"
+107-51-7,CCRIS,0,-1,,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
+56316-37-1,EPA3,1,-1,,CCCN(CCCC(=O)O)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+98600-98-7,CCRIS,1,-1,,Cc1cc2C(O)C(O)C=Cc2c3cc4ccccc4cc13,"MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985"
+71-36-3,VITIC,0,-1,"BUTANOL,DR9703386",CCCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+17376-04-4,VITIC,0,-1,,ICCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+57117-24-5,EPA3,1,-1,,CS\C(=N/OC(=O)N(C)N=O)\C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+106532-75-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccc(Cl)c(Cl)c3)\c2c1)C(=O)c4ccc(Cl)c(Cl)c4,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+29082-74-4,EPA1,0,-1,,ClC(=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+68279-00-5,CCRIS,0,-1,,CCCCCCCCSCN1CN(C)C=C1,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
+55400-88-9,CCRIS,1,-1,,O1C2C1c3cccc4C5OC5c6cccc2c6c34,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+77-79-2,VITIC,0,-1,,O=S1(=O)CC=CC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+111-66-0,VITIC,0,-1,,CCCCCCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1436-34-6,CCRIS,0,-1,,CCCCC1CO1,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+52-24-4,VITIC,1,-1,"THIOTEPA",S=P(N1CC1)(N2CC2)N3CC3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+344-07-0,EPA1,0,-1,,Fc1c(F)c(F)c(Cl)c(F)c1F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+10159-46-3,CCRIS,1,-1,,CNP(=O)(N(C)C)N(C)C,"SARRIF,AM, KRAHN,DF, DONOVAN,SM AND O'NEIL,RM, EVALUATION OFHEXAMETHYLPHOSPHORAMIDE FOR GENE MUTATIONS IN SALMONELLA TYPHIMURIUM USING PLATEINCORPORATION, PREINCUBATION, AND SUSPENSION ASSAYS, MUTAT. RES.380(1-2):167-177, 1997"
+36355-01-8,EPA1,0,-1,,Brc1cc(Br)c(c(Br)c1)c2c(Br)cc(Br)cc2Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64724-48-7,CCRIS,0,-1,,CC(=O)Nc1ccc2c(Cc3ccccc23)c1OC(=O)C,"CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985"
+144280-50-2,EPA1,1,-1,,[O-][N+](=O)c1ccc2oc3ccc(cc3c2c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107-14-2,VITIC,0,-1,,ClCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+135-23-9,VITIC,0,-1,"METHAPYRI,METHAPFUM,METHPYHCL",CN(C)CCN(Cc1cccs1)c2ccccn2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+117-80-6,EPA1,1,-1,"DICHLONE",ClC1=C(Cl)C(=O)c2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+954-46-1,EPA1,1,-1,,[O-][N+](=O)c1cc2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+476-60-8,EPA1,1,-1,,Oc1ccc(O)c2c(O)c3ccccc3c(O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+66-81-9,EPA3,0,-1,,C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@@H](O)CC2CC(=O)NC(=O)C2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+121-92-6,VITIC,1,-1,"NITROBENM",OC(=O)c1cccc(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+121-50-6,EPA1,0,-1,,Nc1cc(ccc1Cl)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+130536-45-7,CCRIS,0,-1,,C1Cc2ncccc2C3OC13,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
+105-76-0,EPA1,0,-1,,CCCCOC(=O)\C=C/C(=O)OCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+38252-74-3,EPA3,1,-1,,CCCCN(CCCC(=O)O)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+115084-48-5,CCRIS,0,-1,,Nc1ccc(Cc2cc(O)c(N)c(Cl)c2)cc1Cl,"KUSLIKIS,BI, TROSKO,JE AND BRASELTON,WE, JR., MUTAGENICITY AND EFFECTON GAP- JUNCTIONAL INTERCELLULAR COMMUNICATION OF4,4'-METHYLENEBIS(2-CHLOROANILINE) AND ITS OXIDIZED METABOLITES, MUTAGENESIS6(1):19-24, 1991"
+185-75-1,CCRIS,1,-1,,C1COCC2(C1)CO2,"SINSHEIMER,JE, CHAKRABORTY,PK, MESSERLY,EA AND GADDAMIDI,V,MUTAGENICITY OF OXASPIRO COMPOUNDS WITH SALMONELLA, MUTAT. RES. 224(2):171-5,1989"
+62641-70-7,EPA3,1,-1,,Cc1c2ccccc2cc3c4C=C[C@@H](O)[C@H](O)c4ccc13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+70883-13-5,CCRIS,1,-1,,CCSc1cc(Cc2ccc(N)c(SCC)c2)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
+594-70-7,CCRIS,0,-1,,CC(C)(C)[N+](=O)[O-],"CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSAY, MUTAT. RES.261(3):197-207, 1991"
+821-95-4,EPA1,0,-1,,CCCCCCCCCC=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M408,EPA1,0,-1,,CCC[C@@H](C)C[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+606-37-1,VITIC,1,-1,,[O-][N+](=O)c1cc(c2ccccc2c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+29761-21-5,VITIC,0,-1,,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1522-92-5,VITIC,1,-1,,OCC(CBr)(CBr)CBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+519-23-3,EPA1,1,-1,"ELLIPTICI",Cc1c2ccncc2c(C)c3c4ccccc4[nH]c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+162022-85-7,CCRIS,0,-1,,[O-][n+]1cc2ccncc2cn1,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+1516-21-8,EPA1,1,-1,,COc1ccc(cc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+333-41-5,VITIC,0,-1,"DIAZINON",CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+111-69-3,VITIC,0,-1,,N#CCCCCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1825-21-4,VITIC,1,-1,,COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+115084-47-4,CCRIS,1,-1,,Nc1ccc(Cc2ccc(NO)c(Cl)c2)cc1Cl,"KUSLIKIS,BI, TROSKO,JE AND BRASELTON,WE, JR., MUTAGENICITY AND EFFECTON GAP- JUNCTIONAL INTERCELLULAR COMMUNICATION OF4,4'-METHYLENEBIS(2-CHLOROANILINE) AND ITS OXIDIZED METABOLITES, MUTAGENESIS6(1):19-24, 1991"
+119-27-7,EPA1,1,-1,,COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105052-39-9,EPA1,1,-1,"R-7779",COc1ccc2C=C(Oc3cccc1c23)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56-57-5,CCRIS,1,-1,"NITROQUOX",[O-][N+](=O)c1cc[n+]([O-])c2ccccc12,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+39515-41-8,CCRIS,0,-1,"FENPROPAT",CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,"RYU,JC, KIM,KR, KIM,HJ, RYU,EK, LEE,SY, JUNG,SO, YOUN,JY, KIM,MH ANDKWON,OS, EVALUATION OF THE GENETIC TOXICITY OF SYNTHETIC CHEMICALS (II), APYRETHROID INSECTICIDE, FENPROPATHRIN, ARCH. PHARMACOL. RES. 19(4):251-257,1996"
+NOCAS_M155,EPA1,1,-1,,CC(C)OC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95-49-8,EPA1,0,-1,,Cc1ccccc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M510,EPA1,0,-1,,O[C@@H]1OCC=C2OC(=O)C=C12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+104-49-4,VITIC,0,-1,,O=C=Nc1ccc(cc1)N=C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+732-11-6,EPA1,1,-1,"PHOSMET",COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112-73-2,VITIC,0,-1,,CCCCOCCOCCOCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+100-69-6,EPA1,0,-1,,C=Cc1ccccn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2867-47-2,CCRIS,1,-1,"EUDRAGITE,DMAEMETHA",CN(C)CCOC(=O)C(=C)C,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+106532-65-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)CCCCl)\c2c1)C(=O)CCCCl,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+128753-87-7,CCRIS,1,-1,,COc1cccc2OC3(C)OOC3(C)c12,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
+156243-39-9,EPA1,1,-1,,Cc1cnc2cc3nc(N)n(C)c3c(C)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98090-89-2,CCRIS,1,-1,,Cc1ccc2Cc3cccc4ccc1c2c34,"RICE,JE, MAKOWSKI,GS, HOSTED,TJ,JR AND LAVOIE,EJ, METHYLENE-BRIDGEDBAY REGION CHRYSENE AND PHENANTHRENE DERIVATIVES AND THEIR KETO ANALOGS:MUTAGENICITY IN SALMONELLA TYPHIMURIUM AND TUMOR INITIATING ACTIVITY ON MOUSESKIN, CANCER LETT. 27(2):199-206, 1985"
+146177-60-8,EPA1,1,-1,,Cc1cnc2c(C)c(C)c3c(nc(N)n3C)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+63041-76-9,EPA1,1,-1,,Cc1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+131862-15-2,CCRIS,1,-1,,CN(C)CCNC(=O)c1cccc2c3ccccc3cnc12,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
+135577-57-0,CCRIS,1,-1,,Cn1c(N=N#N)nc2ncc(cc12)c3ccccc3,"WILD,D, WATKINS,BE AND VANDERLAAN,M, AZIDO-AND NITRO-PHIP, RELATIVESOF THE HETEROCYCLIC ARYLAMINE AND FOOD MUTAGEN PHIP - MECHANISM OF THEIRMUTAGENICITY IN SALMONELLA, CARCINOGENESIS 12(6):1091-1096, 1991"
+146795-36-0,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2cccc(F)c2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+7166-19-0,EPA3,1,-1,,[O-][N+](=O)\C(=C\c1ccccc1)\Br,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+75-29-6,EPA3,1,-1,"ISOPROPCL",CC(C)Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+64-17-5,VITIC,0,-1,"ETHANOL",CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6628-97-3,EPA1,1,-1,,O=C1C=C(Nc2ccccc2)C(=O)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M420,EPA1,0,-1,,C[C@@H](CC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M278,EPA1,1,-1,,OC[C@@H]1SCCN1N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5422-34-4,CCRIS,1,-1,"HOETLACTN",CC(O)C(=O)NCCO,"SATORY,E, CSUKAS,I AND RACZ,I, DATA ON THE MUTAGENIC AND CELL TOXICEXAMINATIONS OF DIFFERENT PHARMACEUTICAL ADDITIVES II , ACTA PHARM. HUNG. 56(3)97-108, 1986"
+1705-85-7,EPA3,1,-1,,Cc1cc2c3ccccc3ccc2c4ccccc14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+66789-82-0,CCRIS,0,-1,,OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc3cc(Cl)c(Cl)cc3Cl,"RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984"
+99346-47-1,CCRIS,1,-1,,OC1C=Cc2c(cc3ccc4c(O)ccc5ccc2c3c45)C1O,"GLATT,H, SEIDEL,A, SCHRODE,R, RIBEIRO,O, KIRKBY,CA, HIROM,PC ANDOESCH,F, 3-HYDROXYBENZO[A]PYRENE-7,8-DIHYDRODIOL COMPARED WITHBENZO[A]PYRENE-7,8- DIHYDRODIOL AND 3-HYDROXYBENZO[A]PYRENE WITH REGARD TOMUTAGENICITY, POLYNUCL. AROMAT. HYDROCARBONS: MEAS., MEANS, METAB., 11TH INT.SYMP. (1987) PP. 357-368, 1991"
+146177-59-5,EPA1,1,-1,,Cc1c(C)c2c(nc(N)n2C)c3nccnc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111-21-7,VITIC,1,-1,,CC(=O)OCCOCCOCCOC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+78-63-7,VITIC,0,-1,,CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98-29-3,VITIC,0,-1,"TBUPYROC4",CC(C)(C)c1ccc(O)c(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+91-58-7,VITIC,0,-1,,Clc1ccc2ccccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+123-66-0,EPA1,0,-1,"ETCAPROAT",CCCCCC(=O)OCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78-83-1,VITIC,0,-1,"ISOBUTALC",CC(C)CO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+23815-63-6,CCRIS,1,-1,,NC(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O,"KERKLAAN,PRM, BOUTER,S, TE KOPPELE,JM, VERMEULEN,NPE, VAN BLADEREN,PJAND MOHN,GR,MUTAGENICITY OF HALOGENATED AND OTHER SUBSTITUTED DINITROBENZENES INSALMONELLA TYPHIMURIUM TA100 AND DERIVATIVES DEFICIENT IN GLUTATHIONE(TA100/GSH-) AND NITROREDUCTASE (TA100NR), MUTAT. RES. 176(2):171-180,1987"
+7151-65-7,EPA1,1,-1,,CC(=O)N(Cl)c1ccc2c(Cc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+90147-19-6,CCRIS,1,-1,,CCCCOC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+119260-67-2,CCRIS,0,-1,,Nc1ccc(Cc2ccc(N=O)c(Cl)c2)cc1Cl,"KUSLIKIS,BI, TROSKO,JE AND BRASELTON,WE, JR., MUTAGENICITY AND EFFECTON GAP- JUNCTIONAL INTERCELLULAR COMMUNICATION OF4,4'-METHYLENEBIS(2-CHLOROANILINE) AND ITS OXIDIZED METABOLITES, MUTAGENESIS6(1):19-24, 1991"
+192-65-4,EPA1,1,-1,,c1ccc2c(c1)cc3c4ccccc4c5cccc6ccc2c3c56,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+333-27-7,EPA1,1,-1,,COS(=O)(=O)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54-85-3,EPA1,1,-1,"ISONIAZID,ISONIAZME",NNC(=O)c1ccncc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+83053-57-0,EPA1,0,-1,,CCOc1cc2C(=O)CCc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55256-58-1,CCRIS,1,-1,,COc1c(Cl)ccc2Oc3cc4OC5OC=CC5c4c(OC)c3C(=O)c12,"KFIR,R, JOHANNSEN,E AND VLEGGAAR,R, MUTAGENIC ACTIVITY OF AUSTOCYSTINS- SECONDARY METABOLITES OF ASPERGILLUS USTUS,BULL. ENVIRON. CONTAM. TOXICOL.37(5):643-650, 1986"
+218-21-3,CCRIS,1,-1,,c1cnc2c(c1)ccc3c4cccnc4ccc23,"YAMADA,K HAKURA,A KATO,TA, MIZUTANI,T AND SAEKI,KI,NITROGEN-SUBSTITUTION EFFECTS ON THE MUTAGENICITY AND CYTOCHROME P450ISOFORM-SELECTIVITY OF CHRYSENE ANALOGS, MUTAT. RES. 586(1):87-95,2005"
+2519-30-4,EPA1,0,-1,,CC(=O)Nc1ccc(c2cc(c(N=Nc3ccc(N=Nc4ccc(cc4)S(=O)(=O)O)c5ccc(cc35)S(=O)(=O)O)c(O)c12)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M575,EPA1,0,-1,,C[C@@H](S)C(=O)NCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+161221-84-7,CCRIS,0,-1,,COc1cc(C)cc2c(OC(=O)C)c(cc(OC(=O)C)c12)c3c(C)cc4c(OC(=O)C)ccc(OC(=O)C)c4c3OC,"HAZRA,B, PAL,S, SHETTY,TK AND BHATTACHARYA,RK, AN INVESTIGATION ON THEMUTAGENIC ACTIVITY OF DIOSPYRIN AND ITS SEMISYNTHETIC DERIVATIVES, MED. SCI.RES. 23(7):449-450, 1995"
+3740-52-1,CCRIS,1,-1,,OC(=O)Cc1ccccc1[N+](=O)[O-],"SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986"
+126-27-2,VITIC,0,-1,"MUCAINE,OXETACAIN,OXETACHCL",CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M11,EPA1,1,-1,,CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+66-27-3,VITIC,1,-1,"MEMESILAT",COS(=O)(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2429-82-5,EPA1,1,-1,,Nc1ccc2cc(c(N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5ccc(O)c(c5)C(=O)O)c(O)c2c1)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+20268-51-3,CCRIS,0,-1,,[O-][N+](=O)c1c2ccccc2cc3c1ccc4ccccc34,"FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MUTAT. RES.143(3):173-181, 1985"
+16090-02-1,CCRIS,0,-1,"TINOPAAMS",OS(=O)(=O)c1cc(Nc2nc(Nc3ccccc3)nc(n2)N4CCOCC4)ccc1\C=C\c5ccc(Nc6nc(Nc7ccccc7)nc(n6)N8CCOCC8)cc5S(=O)(=O)O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
+2837-89-0,CCRIS,0,-1,,FC(Cl)C(F)(F)F,"MALLEY,LA, FRAME,SR, ELLIOTT,GS, BENTLY,KS, BROCK,WJ, TROCHIMOWICZ,HJAND RUSCH,GM, CHRONIC TOXICITY, ONCOGENICITY, AND MUTAGENICITY STUDIES WITHCHLOROTETRAFLUOROETHANE (HCFC-124), DRUG CHEM. TOXICOL. 21(4):417-477,1998"
+139-96-8,VITIC,0,-1,"CARBANTLS,LAUSUCUAM,LAUSULTRI,LAURYLSUF,LAURYLSMG,LAURYLSUL",CCCCCCCCCCCCOS(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+89-82-7,VITIC,0,-1,"PULEGONE",C[C@@H]1CCC(=C(C)C)C(=O)C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+128753-86-6,CCRIS,1,-1,,CC(=O)c1cccc2c1OC3(C)OOC23C,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
+78533-30-9,EPA1,1,-1,,BrCc1c2ccccc2cc3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107-20-0,VITIC,1,-1,"CHLOROACL",ClCC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2589-58-4,CCRIS,0,-1,,CCC(C)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+153954-29-1,EPA1,1,-1,,Cc1cnc2cc(CO)c3c(nc(N)n3C)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+622-51-5,VITIC,0,-1,,Cc1ccc(NC(=O)N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+60197-68-4,EPA3,1,-1,,CC(=O)OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4cccc(O)c4C(=O)c23)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+68267-99-2,CCRIS,1,-1,,CN(C(=O)CCCl)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+2275-23-2,EPA3,1,-1,,CNC(=O)[C@@H](C)SCCSP(=O)(OC)OC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+32451-61-9,CCRIS,0,-1,,NC(=O)Nc1cccc2cccnc12,"SMITH,CJ, HANSCH,C AND MORTON,MJ, QSAR TREATMENT OF MULTIPLETOXICITIES: THE MUTAGENICITY AND CYTOTOXICITY OF QUINOLINES, MUTAT. RES.379(2):167-175, 1997"
+189-55-9,EPA1,1,-1,,c1ccc2c(c1)cc3ccc4cc5ccccc5c6ccc2c3c46,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+130933-91-4,CCRIS,1,-1,,OC1C2OC2c3c(ccc4c5C=Cc6cccc(cc34)c56)C1O,"SANGAIAH,R, GOLD,A, NEWCOMB,KO AND BALL,LM,SYNTHESIS AND BIOLOGICALACTIVITY OF BAY-REGION METABOLITES OF A CYCLOPENTA-FUSED POLYCYCLIC AROMATICHYDROCARBON: BENZ[J]ACEANTHRYLENE, J. MED. CHEM. 34(2):546-549, 1991"
+96-47-9,CCRIS,0,-1,,CC1CCCO1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y00"
+99523-59-8,CCRIS,1,-1,,Cc1ccc2nsc(NC(=O)C(Cl)(Cl)Cl)c2c1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+57-13-6,VITIC,0,-1,"CARBAMPER,UREA",NC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+100-02-7,VITIC,0,-1,"NITROPHOP",Oc1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M183,EPA1,1,-1,,C[C@H]1CC(=O)O1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+59-51-8,EPA2,0,-1,"CUMETHION,FEMETHIOA,MN-MET,MANPRO,METHIONIR",CSCCC(N)C(=O)O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+102791-32-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3cccc4C(=O)C(=O)c1c2c34,"EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986"
+115044-41-2,CCRIS,1,-1,,Cc1cnc2ccc3c(nc(NO)n3C)c2n1,"NEGISHI,C, YAMAIZUMI,Z AND SATO,S, NUCLEIC ACID BINDING ANDMUTAGENICITY OF ACTIVE METABOLITES OF2-AMINO-3,8-DIMETHYLIMIDAZO[4,5-F]QUINOXALINE, MUTAT. RES. 210(1):127-134,1989"
+112309-62-3,CCRIS,1,-1,,OC(=O)C=C(C(Cl)Cl)C(Cl)Cl,"FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998"
+24096-53-5,EPA1,0,-1,,Clc1cc(Cl)cc(c1)N2C(=O)CCC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6931-54-0,CCRIS,0,-1,,CC1(C)C2CCC3(CO3)C1C2,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+6548-29-4,EPA1,0,-1,,Nc1c(N=Nc2ccc(cc2Cl)c3ccc(N=Nc4c(N)c(cc5cc(ccc45)S(=O)(=O)O)S(=O)(=O)O)c(Cl)c3)c6ccc(cc6cc1S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+194479-79-3,CCRIS,1,-1,,Nc1c2ccccc2nc3ccc(I)cc13,"TOMOSAKA,H, OMATA,S, HASEGAWA,E AND ANZAI,K, THE EFFECTS OFSUBSTITUENTS INTRODUCED INTO 9-AMINOACRIDINE ON FRAMESHIFT MUTAGENICITY AND DNABINDING AFFINITY, BIOSCI., BIOTECHNOL., BIOCHEM. 61(7):1121-1125,1997"
+60391-92-6,EPA2,0,-1,,NC(=O)N(CC(=O)O)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+57074-51-8,EPA3,1,-1,,C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]3(C)[C@H](O)O[C@H](O)C[C@H]13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+646-14-0,VITIC,0,-1,,CCCCCC[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+615-53-2,EPA3,1,-1,,CCOC(=O)N(C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+220168-39-8,CCRIS,1,-1,,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+55936-76-0,EPA3,1,-1,,COC(=O)c1ccc(cc1)N=Nc2ccc(cc2)N(C)OC(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+128753-96-8,CCRIS,1,-1,,CC(=O)OCC12OOC1(C)c3ccccc3O2,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
+88321-09-9,CCRIS,0,-1,,CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C,"YASUI,H, GOTO,H, SUZUKI,H, SAKAI,S, TAKAMURA,T AND NAKANE,S,TOXICOLOGICAL STUDIES ON ETHYL(+)-(2S,3S)-3-[(S)-3-METHYL-1-(3-METHYLBUTYLCARBAMOYL]-2- OXIRANECARBOXYLATE(EST). IX. MUTAGENICITY OF EST, IYAKUHIN KENKYU 17(4):815-825, 1986"
+1671-82-5,CCRIS,1,-1,,Cn1ccnc1[N+](=O)[O-],"NOSS,MB, PANICUCCI,R, MCCLELLAND,RA AND RAUTH,AM, PREPARATION,TOXICITY AND MUTAGENICITY OF 1-METHYL-2-NITROSOIMIDAZOLE. A TOXIC2-NITROIMIDAZOLE REDUCTION PRODUCT, BIOCHEM. PHARMACOL. 37(13):2585-2593,1988"
+364-74-9,VITIC,1,-1,,[O-][N+](=O)c1cc(F)ccc1F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+149127-58-2,CCRIS,1,-1,,CCCN=NC(C)(C)OO,"MOCHIZUKI,M, MICHIHIRO,K, SHIOMI,K, ITOH,K, TANGE,Y AND HIZATATE,S,AUTOOXIDATION OF ALKYLHYDRAZONES AND MUTAGENICITY OF THE RESULTINGHYDROPEROXIDES, BIOL. PHARM. BULL. 16(1):96-98, 1993"
+396-32-7,EPA1,1,-1,,Fc1ccc2cccnc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+593-60-2,VITIC,1,-1,,BrC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+53198-46-2,EPA3,1,-1,,CN(N=O)[C@H](OC(=O)C)c1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+623-30-3,EPA3,0,-1,,O=C\C=C/c1occc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+NOCAS_M249,EPA1,1,-1,,N[C@@H](CCC(=O)NNc1ccccc1)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97-56-3,VITIC,1,-1,,Cc1ccccc1N=Nc2ccc(N)c(C)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M497,EPA1,0,-1,,CCOC(=O)[C@H](SP(=S)(OC)OC)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5776-39-6,EPA1,1,-1,,C[n+]1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+25376-45-8,VITIC,0,-1,,Cc1cc(N)cc(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3333-52-6,VITIC,0,-1,,CC(C)(C#N)C(C)(C)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+89-87-2,VITIC,1,-1,,Cc1ccc(c(C)c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+547-58-0,EPA3,0,-1,"METHYLORA",CN(C)c1ccc(cc1)N=Nc2ccc(cc2)S(=O)(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+499-75-2,EPA1,0,-1,"CARVACROL",CC(C)c1ccc(C)c(O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+129-43-1,EPA1,1,-1,,Oc1cccc2C(=O)c3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1465-25-4,VITIC,1,-1,,NCCNc1cccc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M537,EPA1,0,-1,,C[C@H](CS)[C@@H]1CC[C@@H](C)[C@H](S)C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4584-49-0,EPA3,1,-1,,C[C@H](Cl)CN(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+555-03-3,CCRIS,0,-1,,COc1cccc(c1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+29706-59-0,CCRIS,1,-1,,OCc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
+22071-15-4,CCRIS,0,-1,"KETOPROFE,KETOPRLYS,KETOPRONA",CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2,"PHILIPOSE,B, SINGH,R, KHAN,KA AND GIRI,AK, COMPARITIVE MUTAGENIC ANDGENOTOXIC EFFECTS OF THREE PROPIONIC ACID DERIVATIVES IBUPROFEN, KETOPROFEN ANDNAPROXEN, MUTAT. RES. 393(1-2):123-131, 1997"
+NOCAS_M438,EPA1,0,-1,,CCOC(=O)C[C@H](S[P@@](=O)(OC)SC)C(=O)OCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M100,EPA1,1,-1,,Cc1ccc(cc1C)[C@@](OC(=O)NC2CCCCC2)(C#C)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4196-86-5,EPA3,0,-1,,COCC(COC(=O)c1ccccc1)(COC(=O)c2ccccc2)COC(=O)c3ccccc3,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+6967-29-9,EPA1,1,-1,,CCc1cccc(CC)c1NC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4359-61-9,CCRIS,0,-1,,CC(=O)N(N)C(=O)C,"BHIDE,SV, BHALERAO,EB, SARODE,AV AND MARU,GB, MUTAGENICITY ANDCARCINOGENICITY OF MONO AND DIACETYL HYDRAZINE, CANCER LETT. 23(2):235-240,1984"
+67730-10-3,EPA1,1,-1,,Nc1ccc2nc3ccccn3c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+15791-78-3,VITIC,1,-1,,OCCc1ccc(Nc2ccc(O)c3C(=O)c4c(O)ccc(c4C(=O)c23)[N+](=O)[O-])cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6270-13-9,EPA1,1,-1,,OCCN(CCO)c1ccc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+119-61-9,VITIC,0,-1,"BENZOPHON",O=C(c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+53-03-2,EPA2,1,1,,CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+105801-28-3,CCRIS,1,-1,,ON(C=O)c1ccc(Oc2ccc(Cl)cc2)cc1,"MIYAUCHI,M, ENDOH,Y AND UEMATSU,T, MUTAGENIC ACTIVITY OF THE AMIDODERIVATIVES AND THEIR HYDROXAMIC ACIDS OF NITROBIPHENYL ETHERS, BULL. ENVIRON.CONTAM. TOXICOL. 55(3):446-452, 1995"
+79-21-0,VITIC,0,-1,"PERACETAT",CC(=O)OO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+111-96-6,VITIC,0,-1,"DIGLYME",COCCOCCOC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+26148-68-5,EPA1,1,-1,,Nc1ccc2c3ccccc3[nH]c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1077-28-7,EPA3,0,-1,,OC(=O)CCCC[C@@H]1CCSS1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+31969-03-6,CCRIS,0,-1,,Cc1cccc(N=Nc2c(O)ccc3ccccc23)c1C,"HAYAKAWA,Y, MIYAGOSHI,M AND NAGAYAMA,T, HYGIENIC STUDIES OF COAL TARDYES USED IN DRUGS AND COSMETICS. II. STRUCTURAL ISOMERS OF RED NO. 505, EISEIKAGAKU 30(4):211-215, 1984"
+35250-53-4,VITIC,0,-1,,SCCc1cnccn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+720-69-4,CCRIS,1,-1,,Nc1nc(N)nc(n1)c2oc(cc2)[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+4316-73-8,EPA1,0,-1,"SARCOSINE",CNCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14448-67-0,EPA1,1,-1,,CN1\C(=N\N)\Sc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+63019-38-5,EPA1,1,-1,,Oc1cccc2c1ccc3c4ccccc4ccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+859-97-2,CCRIS,0,1,,CC(CCC(=O)O)C1CCC2C3C(CCC12C)C4(C)CCC(=O)CC4CC3=O,"MORI,Y, NII,H, MASUDA,A, MIZUMOTO,K, KONISHI,Y, UNE,M AND HOSHITA,T,ABSENCE OF MUTAGENIC ACTION OF 5BETA-CHOLAN-24-OIC ACID DERIVATIVES IN THEBACTERIAL FLUCTUATION AND STANDARD AMES TEST, MUTAT. RES. 262(4):267-274,1991"
+5581-32-8,CCRIS,0,-1,,CC(C)(c1ccc(OCC(O)CO)cc1)c2ccc(OCC(O)CO)cc2,"SUEIRO,RA ARAUJO,M SUAREZ,S AND GARRIDO,MJ,MUTAGENIC POTENTIAL OFBISPHENOL A DIGLYCIDYL ETHER (BADGE) AND ITS HYDROLYSIS-DERIVED PRODUCTS IN THEAMES SALMONELLA ASSAY, MUTAGENESIS 16(4):303-307, 2001"
+1794-45-2,CCRIS,1,-1,,Clc1ccccc1\C=C\C=O,"EDER,E, WEINFURTNER,E AND EDER MMG, GENOTOXICITY OF HALOGENATEDPROPENALS, ENVIRONMENTALLY RELEVANT OXYGEN CONTAINING SHORT CHAIN HALOCARBONS,ORGANOHALOGEN COMPD. 21(DIOXIN '94):239-242, 1994"
+1253-84-5,CCRIS,1,1,,CC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C,"CHENG,YW KANG,JJ SHIH,YL LO,YL AND WANG,CF, CHOLESTEROL-3-BETA,5-ALPHA, 6-BETA-TRIOL INDUCED GENOTOXICITY THROUGH REACTIVE OXYGEN SPECIESFORMATION, FOOD CHEM. TOXICOL. 43(4):617-622, 2005"
+3385-21-5,CCRIS,0,-1,,NC1CCCC(N)C1,"TAKAHASHI,A AND ONO,H, MUTAGENICITY ASSESSMENT IN 44 EPOXY RESINHARDENERS IN SALMONELLA TYPHIMURIUM TESTER STRAINS, CHEM. EXPRESS 8(9):785-788,1993"
+113779-16-1,EPA1,1,-1,,C1=Cc2cc3cccc4c5ccccc5c6ccc1c2c6c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75464-11-8,EPA1,1,-1,"BUTANTRON",CCCC(=O)C1c2cccc(O)c2C(=O)c3c(O)cccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M520,EPA1,0,-1,,CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2835-39-4,VITIC,0,-1,,CC(C)CC(=O)OCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+43210-67-9,EPA1,0,-1,"FENBENDAZ",COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+100-11-8,EPA1,1,-1,,[O-][N+](=O)c1ccc(CBr)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109380-46-3,CCRIS,1,-1,,CCOC(=O)C(C#N)c1snc2ccc(cc12)[N+](=O)[O-],"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+1608-51-1,CCRIS,0,-1,,Fc1ccc(\C=C\C(=O)c2ccccc2)cc1,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+830-96-6,EPA1,0,-1,"INDOLEPRO",OC(=O)CCc1c[nH]c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6281-32-9,EPA1,0,-1,,OCc1ccnc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3475-63-6,EPA1,1,-1,,CN(C)C(=O)N(C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7269-60-5,EPA1,1,-1,,Cn1cnc2c(NO)ncnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+85-44-9,VITIC,0,-1,"PHTHALICA",O=C1OC(=O)c2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+74518-94-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=C\c2ccc(cc2)C#N)cc1,"HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994"
+133550-91-1,CCRIS,0,-1,,OCc1ccc2cccc3c4ccccc4c1c23,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):291-302,1991"
+87638-04-8,CCRIS,0,-1,,NC(=O)OCC1C(NC(=O)\C(=N/OCC(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O,"NAGAYABU,O, YAMAMOTO,KS AND SAKAMOTO,Y, MUTAGENICITY TESTS ONCARUMONAM (1). REC-ASSAY AND REVERSION TEST IN BACTERIA, YAKURI TO CHIRYO14(6):3887-3891, 1986"
+133591-35-2,CCRIS,1,-1,,Cc1cc(c(C)c2c3cc(ccc3[nH]c12)[N+](=O)[O-])[N+](=O)[O-],"ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III. METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997"
+53330-03-3,CCRIS,1,-1,,NC(CSC(=O)NCCCl)C(=O)O,"STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GLUTATHIONE, MUTAT. RES.206(4): 459-465, 1988"
+3586-69-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2cc3ccccc3cc2c1,"FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986"
+112-56-1,VITIC,0,-1,,CCCCOCCOCCSC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+194-59-2,EPA1,1,-1,,c1ccc2c(c1)ccc3[nH]c4ccc5ccccc5c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109-73-9,VITIC,0,-1,"BUTYLAMIN",CCCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+33611-88-0,CCRIS,1,-1,,[O-][N+](=O)c1cc2cccc3c4ccccc4c(c1[N+](=O)[O-])c23,"SHANE,BS, SQUADRITO,GL, CHURCH,DF AND PRYOR,WA, COMPARATIVEMUTAGENICITY OF NITROFLUORANTHENES IN SALMONELLA TYPHIMURIUM TA98, TA98NR, ANDTA98/1,8DNP6,ENVIRON. MOL. MUTAGEN. 17(2):130-138, 1991"
+16495-13-9,CCRIS,1,-1,,C(OCc1ccccc1)C2CO2,"SINSHEIMER,JE, CHEN,R, DAS,SK, HOOBERMAN,BH, OSORIO,S AND YOU,Z, THEGENOTOXICITY OF ENANTIOMERIC ALIPHATIC EPOXIDES, MUTAT. RES. 298(3):197-206,1993"
+30235-27-9,CCRIS,0,-1,,Nc1nc(cs1)c2cccnc2,"JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. MED. CHEM. 28(7-8):547-553, 1993"
+102-16-9,VITIC,0,-1,,O=C(Cc1ccccc1)OCc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+64521-09-1,EPA3,1,-1,,CN(N=O)C(=O)Oc1ccc(C)c(C)c1C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+93793-83-0,EPA1,0,-1,"ACEROXATI,ACEROXHCL",CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+10353-99-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2C=Cc3cccc1c23,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
+6959-48-4,VITIC,1,-1,,ClCc1cccnc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+155-09-9,CCRIS,0,-1,,N[C@@H]1C[C@H]1c2ccccc2,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
+316-49-4,EPA1,1,-1,,Cc1cccc2c1ccc3cc4ccccc4cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+100-44-7,EPA1,1,-1,,ClCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+126370-97-6,CCRIS,1,-1,,FC(F)(F)c1cccc(CN2C3C2c4ccccc4c5ccccc35)c1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
+84736-60-7,CCRIS,1,-1,,ON(C=O)c1ccc(cc1)[N+](=O)[O-],"CORBETT,MD, WEI,CI AND CORBETT,BR, NITROREDUCTASE-DEPENDENTMUTAGENICITY OF P-NITROPHENYLHYDROXYLAMINE AND ITS N-ACETYL AND N-FORMYLHYDROXAMIC ACIDS, CARCINOGENESIS 6(5):727-732, 1985"
+77287-29-7,CCRIS,1,-1,,COC(=O)C(C)Cl,"YAGUCHI,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENIC ACTIVITIESOF CHIRAL EPOXIDES, HALLIDES, AND N-NITROSAMINES, BIOL. PHARM. BULL.16(9):942-944, 1993"
+1668-19-5,CCRIS,0,-1,"DOXEPIHCL",CN(C)CC\C=C\1/c2ccccc2COc3ccccc13,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
+NOCAS_M346,EPA1,0,-1,,C[C@H](CCc1ccccc1)NC[C@@H](O)c2ccc(O)c(c2)C(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54897-63-1,EPA3,1,-1,,CCN(CCCC(=O)O)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+21388-97-6,CCRIS,0,-1,,CC(=O)OCc1cccc(c1)[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
+100-27-6,VITIC,1,-1,,OCCc1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+107-11-9,VITIC,0,-1,"ALLYLAMIN",NCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+42028-27-3,EPA3,1,-1,,CCc1cc2C(=O)CCc2c3ccc4ccccc4c13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+517-66-8,CCRIS,1,-1,"DICENTRIN",COc1cc2CC3N(C)CCc4cc5OCOc5c(c34)c2cc1OC,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
+97467-07-7,EPA1,1,-1,,C[N+]1=CC=C(CC1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+134-31-6,VITIC,1,-1,"ALOXIN,HYDROXQBI,HYDROXHCL,INOQIN111,NSC158197,NSC165697,OXINE-CU,HOQUINSUL",Oc1cccc2cccnc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7417-67-6,EPA1,1,-1,,CN(N=O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+196-77-0,EPA1,1,-1,,C1=Cc2c3ccc4cccc5ccc(c6cccc1c26)c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+34244-14-9,EPA1,1,-1,,Clc1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+40321-98-0,CCRIS,0,-1,,CCC(CCC(=O)C)COC(=O)c1ccccc1C(=O)O,"DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991"
+134-62-3,VITIC,0,-1,"DIETHYLTO",CCN(CC)C(=O)c1cccc(C)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2379-74-0,EPA3,0,-1,,Cc1cc(Cl)cc2S\C(=C\3/Sc4cc(Cl)cc(C)c4C3=O)\C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+122033-85-6,CCRIS,1,-1,,Cc1ccc(C)c2c3C4OC4C(O)C(O)c3ccc12,"SINSHEIMER,JE, GIRI,AK, MESSERLY,EA, JUNG,KY AND KOREEDA,M,MUTAGENICITY IN SALMONELLA AND SISTER CHROMATID EXCHANGE IN MICE FOR THEBAY-REGION SYN- AND ANTI-DIOL EPOXIDES OF 1,4-DIMETHYLPHENANTHRENE,CARCINOGENESIS 10(6):1123-1126, 1989"
+2381-16-0,EPA1,1,-1,,Cc1ccc2cc3c(ccc4ccccc34)cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99-54-7,VITIC,1,-1,,[O-][N+](=O)c1ccc(Cl)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+68941-03-7,CCRIS,0,-1,,Nc1ccc(cc1)N(c2ccc3ccccc3c2)c4ccc5ccccc5c4,"YAMAGUCHI,T, YAMAUCHI,A, YAMAZAKI,H AND KAKIUCHI,Y, MUTAGENICITY OFRUBBER ADDITIVES IN TIRE, EISEI KAGAKU 37(1):6-13, 1991"
+118499-61-9,CCRIS,0,-1,,OC1C(O)c2cc3ccc4cccc5ccc(c2C(O)C1S(=O)(=O)O)c3c45,"GREEN,JL, PAN,YHL AND REED,GA, MUTAGENICITY OF BENZO[A]PYRENEBAY-REGION SULFONATES, CARCINOGENESIS 12(7):1359-1362, 1991"
+109143-16-0,EPA1,1,-1,,[O-][N+](=O)c1oc2ccc(cc2c1)N(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+124617-84-1,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccccc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+224-53-3,EPA1,1,-1,,c1ccc2c(c1)ccc3cc4ccc5ccccc5c4nc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4691-65-0,CCRIS,0,-1,,OC1C(O)C(OC1COP(=O)(O)O)n2cnc3c(O)ncnc23,"FUJITA,H, SUMI,C AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. VII,KENKYU NENPO - TOKYO-TORITSUEISEI KENKYUSHO 43:219-227, 1992"
+107-44-8,CCRIS,0,-1,"SARIN",CC(C)OP(=O)(C)F,"GOLDMAN,M, KLEIN,AK, KAWAKAMI,TG AND ROSENBLATT,LS, TOXICITY STUDIESON AGENTS GB (SARIN (TYPES I AND II) AND GD (SOMAN), GOV. REP. ANNOUNCE. INDEX(U.S.) 88(10):9-80, 1988"
+1794-84-9,CCRIS,1,-1,,[O-][N+](=O)CCl,"SCHNEIDER,M, QUISTAD,GB AND CASIDA,JE, GLUTATHIONE ACTIVATION OFCHLOROPICRIN IN THE SALMONELLA MUTAGENICITY TEST, MUTAT. RES. 439(2):233-238,1999"
+156215-58-6,EPA1,1,-1,,Cn1c(N)nc2nc3ccccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+136-77-6,VITIC,0,-1,"HEXYLRESO",CCCCCCc1ccc(O)cc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+102029-81-2,CCRIS,0,-1,,CC(N)C(=O)O,"FUJITA,H, SUMI,C AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. VII,KENKYU NENPO - TOKYO-TORITSUEISEI KENKYUSHO 43:219-227, 1992"
+2541-69-7,EPA1,1,-1,,Cc1c2ccccc2cc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+589-17-3,EPA1,0,-1,,ClCc1ccc(Br)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106-93-4,VITIC,1,-1,"ETHYLEDIB",BrCCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98-88-4,EPA1,1,-1,,ClC(=O)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+94-25-7,VITIC,0,-1,"BUTOFORM",CCCCOC(=O)c1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+87259-00-5,CCRIS,1,-1,,OC1C=Cc2cc3c(ccc4ccccc34)c(c2C1O)[N+](=O)[O-],"FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MUTAT. RES.143(3):173-181, 1985"
+89-69-0,VITIC,1,-1,,[O-][N+](=O)c1cc(Cl)c(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3018-12-0,VITIC,1,-1,,ClC(Cl)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+574-06-1,VITIC,0,-1,,CC(=O)OC(C(=O)c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+56-75-7,EPA2,0,-1,,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+528-53-0,CCRIS,0,-1,"DELPHINID,IDB-1056",Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O)c3,"FERGUSON,LR, VAN ZIJL,P, HOLLOWAY,WD AND JONES,WT, CONDENSED TANNINSINDUCE MICRONUCLEI IN CULTURED V79 CHINESE HAMSTER CELLS, MUTAT. RES.158(1-2):89-95, 1985"
+202345-21-9,CCRIS,1,-1,,Cc1cc2c3ccccc3[nH]c2nc1NO,"FRANDSEN,H, DAMKJAER,S, GRIVAS,S, ANDERSSON,R, BINDERUP,ML ANDLARSEN,JC, MICROSOMAL METABOLISM AND ACTIVATION OF THE ENVIRONMENTAL CARCINOGEN2-AMINO-3-METHYL-9H-PYRIDO[2,3-B]INDOLE, MUTAGENESIS 13(2):181-185,1998"
+NOCAS_M162,EPA1,1,-1,,O=C(OC[C@H]1CO1)c2cccc(c2)C(=O)OC[C@H]3CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+68268-00-8,CCRIS,0,-1,,CN(C(=O)CCCCl)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+63785-42-2,CCRIS,0,-1,,OS(=O)(=O)Oc1cccc2c3ccc4cccc5ccc(cc12)c3c45,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
+49562-28-9,EPA1,0,-1,"FENOFIBRA,FENOFIHCL",CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+634-66-2,VITIC,0,-1,,Clc1ccc(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98105-99-8,CCRIS,0,-1,"A-56620,SARAFLHCL",OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCNCC4)c(F)cc3C1=O,"SHEN,J SHEN,C XIAO,X LI,J LIU,J ZHANG,S ZHOU,Z AND FU,J, STUDY ONMUTAGENICITY AND TERATOGENICITY OF SARAFLOXACIN, ZHONGGUO NONGYE KEXUE (BEIJING)34(2):210-215, 2001"
+298-02-2,EPA1,0,-1,"PHORATE",CCOP(=S)(OCC)SCSCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107-70-0,VITIC,0,-1,,COC(C)(C)CC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+128350-00-5,CCRIS,1,-1,,CC(\C=C(/C#N)\c1ccc(Cl)c(Cl)c1)C(C(C#N)c2ccc(Cl)c(Cl)c2)c3ccccc3,"AL-ARAB,MM, GHANEM,BS AND MASLAT,AO, SYNTHESIS, SPECTROSCOPY, ANDMUTAGENICITY OF NOVEL HEPTENEDINITRILES, TOXICOL. ENVIRON. CHEM. 27(4):267-275,1990"
+84-15-1,EPA1,0,-1,,c1ccc(cc1)c2ccccc2c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50-45-3,VITIC,0,-1,,OC(=O)c1cccc(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+140-53-4,CCRIS,0,-1,,Clc1ccc(CC#N)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION  CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING  CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF  THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL),1997"
+548-62-9,EPA2,0,-1,"METHROSAN,MEROSANIL",CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+5802-60-8,EPA1,0,-1,,NN(Cc1ccccc1)Cc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106532-64-3,CCRIS,1,-1,,CC(C)C(=O)\N=C\1/SN(C(=O)C(C)C)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+611-09-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2NC(=O)C(=O)c2c1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y92"
+59-49-4,EPA1,0,-1,"BENZOXAZ2",Oc1oc2ccccc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2358-84-1,EPA1,0,-1,,CC(=C)C(=O)OCCOCCOC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98025-31-1,CCRIS,1,-1,,NC(CSC(=C(Cl)Cl)Cl)C(=O)O,"GREEN,T AND ODUM,J, STRUCTURE/ACTIVITY STUDIES OF THE NEPHROTOXIC ANDMUTAGENIC ACTION OF CYSTEINE CONJUGATES OF CHLORO AND FLUOROALKENES, CHEM. BIOL.INTERACT. 54(1):15-31, 1985"
+120812-51-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3CCCCc3c4c(ccc5ccc1c2c45)[N+](=O)[O-],"FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989"
+86-88-4,EPA2,1,-1,"NAPHTHIUR",NC(=S)Nc1cccc2ccccc12,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+20562-02-1,EPA1,0,1,,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]8O)[C@@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)N2C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+26049-69-4,CCRIS,1,-1,,CN(C)Nc1nc(cs1)c2oc(cc2)[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+872-05-9,EPA1,0,-1,,CCCCCCCCC=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+58658-11-0,EPA1,1,-1,,Nc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+74-11-3,VITIC,0,-1,"CLBZOATEP,CHLORBZNA",OC(=O)c1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+84174-20-9,EPA1,0,-1,,COc1ccc(CN(C)N=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+536-33-4,VITIC,0,-1,"ETHIONAMI,ETHIONHCL",CCc1cc(ccn1)C(=S)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1528-74-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)c2ccc(cc2)[N+](=O)[O-],"HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTITUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988"
+508-71-4,CCRIS,0,-1,,CC1(CCC2(C)C(C1)C(=O)CC3C4(C)CCCC23OC4=O)C=C,"HENGSTLER,JG, LOEFFLER,S, SCHAEFER,M, GLATT,HR, FUCHS,J, FLESCH,P ANDOESCH,F, DNA STRAND BREAK INDUCTION, MUTAGENICITY, AND CYTOTOXICITY OF THEMYCOTOXINS 11BETA-HYDROXY-7-DEOXYROSENONOLACTONE, ROSENONOLACTONE, ANDTRICHOTHECIN, MYCOTOXIN RES. 8(2):77-83, 1992"
+NOCAS_M261,EPA1,1,-1,,Cl[C@@H](Br)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97055-37-3,EPA1,1,-1,,OC(=O)C(=C(C(Cl)Cl)C(Cl)Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78967-07-4,EPA1,0,-1,"N-22",COc1ccc(cc1)c2noc(CC(=O)O)c2c3ccc(OC)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M195,EPA1,1,-1,,[O-][N+](=O)c1ccc2[C@H]3O[C@H]3c4cccc5ccc1c2c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+58071-32-2,CCRIS,1,-1,,C[C@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCNCCCNC(=N)CC7CCC(Cl)CC7,"UMEZAWA,K, HARESAKU,M, MURAMATSU,M AND MATSUSHIMA,T, MUTAGENICITY OFANTHRACYCLINE GLYCOSIDES AND BLEOMYCINS IN A SALMONELLA ASSAY SYSTEM, BIOMED.PHARMACOTHER. 41(5):214-218, 1987"
+NOCAS_M143,EPA1,1,-1,,Cc1c2[C@H]3N[C@H]3c4ccccc4c2cc5ccccc15,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1072-52-2,VITIC,1,-1,,OCCN1CC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5307-14-2,EPA2,1,-1,,Nc1ccc(N)c(c1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+75-69-4,VITIC,0,-1,"TCFMETHAN",FC(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7661-55-4,EPA3,1,-1,,Cc1cccc2ncccc12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+145569-98-8,CCRIS,1,-1,,COC(=O)\C(=C/CO)\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C(=O)C12OC1C(O)(CCO)NC2=O,"ZHU,B AND JEFFREY,AM, FUSARIN C: ISOLATION AND IDENTIFICATION OF TWOMICROSOMAL METABOLITES, CHEM. RES. TOXICOL. 6(1):97-101, 1993"
+NOCAS_M241,EPA1,1,-1,,C(Oc1ccccc1)[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+72917-35-2,EPA1,1,-1,,Cc1cc(c(C)c2c3cc(O)ccc3[nH]c12)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+100-74-3,EPA1,1,-1,,CCN1CCOCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+126983-61-7,EPA1,1,-1,,COC1=CC(=O)c2c(nc(C)c3c4c[nH]ccc4nc23)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+85-41-6,VITIC,0,-1,"PHTHALIMI",O=C1NC(=O)c2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13855-74-8,CCRIS,0,-1,,OCNC(=O)c1ccc(Cl)cc1,"OVERTON,M, THREADGILL,MD, CHIPMAN,JK, GESCHER,A AND HICKMAN,JA, THEFORMATION AND METABOLISM OF N-HYDROXYMETHYL COMPOUNDS. IX.N-(ACETOXYMETHYL)-4-CHLOROBENZAMIDE, AN ELECTROPHILE BUT NOT A MUTAGEN INSALMONELLA TYPHIMURIUM, BIOCHEM. PHARMACOL. 35(23):4161-4165, 1986"
+145627-69-6,CCRIS,1,-1,,Cc1cc2CCCc2c3ccc4C(O)C(O)C=Cc4c13,"PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOGENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993"
+NOCAS_M12,EPA1,1,-1,,C[C@H](COc1ccccc1)N(CCCl)Cc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+69231-25-0,CCRIS,0,-1,,COC(=O)C1=C(C(C)OC1=O)c2ccccc2,"KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992"
+75-88-7,EPA2,0,-1,,FC(F)(F)CCl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+135-68-2,EPA1,1,-1,,Nc1ccc(cc1)c2ccc(Cl)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+42978-43-8,EPA1,1,-1,,CC(=O)OCc1c2ccccc2c3ccc4cccc5ccc1c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+80-70-6,EPA1,0,-1,,CN(C)C(=N)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3682-19-7,VITIC,1,-1,,[O-][N+](=O)c1ccc2C(=O)NNC(=O)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+129-09-9,EPA1,0,-1,,O=C1c2ccc3nc(sc3c2C(=O)c4ccc5nc(sc5c14)c6ccccc6)c7ccccc7,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+37841-91-1,CCRIS,1,-1,,CC1(C)CC2C=C(C=O)C3(CC3(C)C2C1)C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
+85-86-9,EPA1,1,-1,"SUDAN-3",Oc1ccc2ccccc2c1N=Nc3ccc(cc3)N=Nc4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+951-78-0,CCRIS,0,-1,,OCC1OC(CC1O)N2C=CC(=O)NC2=O,"MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-FORSCH.38(12):1820-1824, 1988"
+104535-30-0,CCRIS,1,-1,,Nc1cc(CCO)c(N)c(c1)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
+527-85-5,VITIC,0,-1,,Cc1ccccc1C(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+17987-99-4,CCRIS,1,-1,,OC(=O)c1c[n+]([O-])c2ccccc2[n+]1[O-],"NUNOSHIBA,T AND NISHIOKA,H, GENOTOXICITY OF QUINOXALINE 1,4-DIOXIDEDERIVATIVES IN ESCHERICHIA COLI AND SALMONELLA TYPHIMURIUM, MUTAT. RES.217(3):203-209, 1989"
+142438-65-1,CCRIS,1,-1,,COC(=O)C1=C(C)C(OC1=O)C(C)C,"KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992"
+123-42-2,VITIC,0,-1,,CC(=O)CC(C)(C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3577-63-7,VITIC,0,-1,,Nc1ccc(cc1C(=O)O)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+95741-56-3,EPA1,1,-1,,Cc1c2c3cccc4cccc(c2c(C)c5ccccc15)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1397-89-3,EPA1,0,-1,,C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([C@@H](C[C@@H](O[C@H]3O[C@H](C)[C@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@H]1C)O2)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+952-97-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc(Sc2ccccc2)cc1,"JUNEJA,TR, KAUR,B AND GUPTA,RL, MUTAGENICITY OF 4-NITRODIPHENYLTHIOETHER- DERIVED PRODUCTS AND THEIR POTENTIAL METABOLITES, MUTAT. RES.263(1):13-19, 1991"
+35572-78-2,CCRIS,1,-1,,Cc1c(N)cc(cc1[N+](=O)[O-])[N+](=O)[O-],"GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001"
+2431-50-7,VITIC,1,-1,,ClCC(Cl)C(=C)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+614-95-9,EPA2,1,-1,,CCOC(=O)N(CC)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+55706-57-5,CCRIS,0,-1,,Cc1cc(C(=O)O)c2ncccc2c1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+2598-99-4,VITIC,0,-1,,CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+102-71-6,VITIC,0,-1,"MEDARSEN,SALICYLTR,TROLAMINE,TROLAMIHI",OCCN(CCO)CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1330-78-5,EPA3,0,-1,,Cc1ccc(O)cc1O[P@](=O)(Oc2ccc(O)cc2C)Oc3c(C)cccc3O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+79-15-2,EPA1,0,-1,,NC(=O)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+130040-14-1,EPA1,1,-1,,CC(=O)N(O)c1ccc(Sc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+118-52-5,VITIC,0,-1,"DAKTIN",CC1(C)N(Cl)C(=O)N(Cl)C1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+69655-05-6,EPA3,1,-1,,OC[C@H]1CC[C@H](O1)n2cnc3c(O)ncnc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+142382-11-4,CCRIS,0,-1,,OC(=O)c1ccc(\C=C\C(=O)CCC#N)cc1,"TATSUMI,K, KITAMURA,S, KATO,M AND HIRAOKA,K, METABOLISM OF SODIUMNIFURSTYRENATE, A VETERINARY ANTIMICROBIAL NITROFURAN IN ANIMALS AND FISH, DRUGMETAB. DISPOS. 20(2):226-233, 1992"
+30835-65-5,EPA3,1,-1,,Cc1cc2ccccc2c3ccc4C(=O)CCc4c13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+618-46-2,EPA1,1,-1,,ClC(=O)c1cccc(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+127045-41-4,CCRIS,0,-1,,CC1COc2c3N1C=C(C(=O)O)C(=O)c3cc(F)c2C4(N)CC4,"NAKAMURA,S, HAYASHI,T, NOJIMA,Y, NISHIDA,N, KAWAMURA,Y AND KODAMA,T,CYTOTOXICITY AND MUTAGENICITY STUDIES OF T-3761, JPN. J. ANTIBIOT. 48(6):868-877, 1995"
+4655-34-9,VITIC,0,-1,,CC(C)OC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+89-86-1,VITIC,0,-1,"RESORCYLB",OC(=O)c1ccc(O)cc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+371-40-4,EPA1,1,-1,,Nc1ccc(F)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111-15-9,VITIC,1,-1,,CCOCCOC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2322-45-4,EPA1,0,-1,,CC(C)(Br)C(=O)Nc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+79642-25-4,CCRIS,1,-1,,Nn1c2ccccc2c3cnccc13,"LIN,JK, WU,SS AND CHEN,JT, MUTAGENICITIES OF NITROSATED CARBOLINEDERIVATIVES, PROC. NATL. SCI. COUNC., REPUB. CHINA, PART B: LIFE SCI.10(4):280-286, 1986"
+185-72-8,EPA1,1,-1,,C1CC2(CCO1)CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+52253-69-7,VITIC,1,-1,"PHENTHIAZ",Nc1nc(cs1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+111712-50-6,CCRIS,1,-1,,CC(Br)C(Br)CCl,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
+6452-71-7,CCRIS,0,-1,"OXPRENOLO,OXPRENHCL",CC(C)NCC(O)COc1ccccc1OCC=C,"OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983"
+486-66-8,EPA1,0,-1,"DAIDZEIN",Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+79-34-5,VITIC,0,-1,"TECLETHAN",ClC(Cl)C(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+37878-54-9,CCRIS,1,-1,,CCCOc1ccc(N)cc1N,"SHAHIN,MM, CHOPY,C AND LEQUESNE,N, COMPARISONS OF MUTATION INDUCTIONBY SIX MONOCYCLIC AROMATIC AMINES IN SALMONELLA TYPHIMURIUM TESTER STRAINS TA97,TA1537, AND TA1538, ENVIRON. MUTAGEN. 7(4):535-546, 1985"
+88-72-2,VITIC,0,-1,,Cc1ccccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+106-47-8,VITIC,1,-1,"CLANILINP",Nc1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+91-84-9,VITIC,0,-1,"MEPYRACEF,MEPYRAMIN,PYRABROM",COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98601-01-5,CCRIS,1,-1,,Cc1cc2ccccc2c3cc4C(O)C(O)C=Cc4cc13,"MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985"
+546-88-3,EPA1,1,-1,"ACETOHYDR",CC(=O)NO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5447-11-0,CCRIS,0,-1,,CSCCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984"
+27208-37-3,EPA3,1,-1,,C1=Cc2cc3cccc4ccc5ccc1c2c5c34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+20643-71-4,CCRIS,0,-1,"CONFUSAME",COc1c2ccoc2nc3cc(O)ccc13,"KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999"
+7297-53-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=C\c2cccc(Cl)c2)cc1,"HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994"
+2373-51-5,CCRIS,1,-1,,CSCCl,"VITO,M, ESPOSITO,G, VICARI,L, LEMBO,S, IMPERATRICE,ML AND DEMARINIS,E,MUTAGENIC ACTIVITY OF CHLORODIMETHYL SULFIDE AND SOME OF ITS ANILINEDERIVATIVES, BOLL.- SOC. ITAL. BIOL. SPER. 61(6):917-923, 1985"
+3717-88-2,EPA1,0,-1,"FLAVOXATE",CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+61702-44-1,EPA2,1,-1,,Nc1ccc(NOS(=O)(=O)O)cc1Cl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+43192-07-0,EPA1,1,-1,,Cc1ccc(NO)cc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16664-45-2,EPA1,1,-1,,Cc1cc(C)c2ccc3ccccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+149573-80-8,EPA1,1,-1,,ONC(=O)Cc1cn(cn1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1187-42-4,EPA1,0,-1,,N\C(=C(\N)/C#N)\C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+299-75-2,EPA1,1,-1,,CS(=O)(=O)OC[C@@H](O)[C@H](O)COS(=O)(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+104-98-3,CCRIS,0,-1,"UROCANATE",OC(=O)\C=C\c1c[nH]cn1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y91"
+59-14-3,CCRIS,0,-1,,OCC1OC(CC1O)N2C=C(Br)C(=O)NC2=O,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+134514-27-5,EPA1,1,-1,,Nc1cc(c(N)cc1F)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+82389-38-6,EPA1,1,-1,,CC(=O)Nc1ccc(cc1)C(=O)[C@@H]2O[C@H]2c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91-17-8,VITIC,0,-1,"DECALIN",C1CC[C@@H]2CCCC[C@H]2C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3351-32-4,EPA1,1,-1,,Cc1ccc2c(ccc3c4ccccc4ccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+150446-01-8,CCRIS,0,-1,,Cc1c(\C=N\OCc2ccc(Cl)cc2Cl)c3cc(ccc3n1Cc4ccc(Cl)cc4)[N+](=O)[O-],"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
+215245-16-2,CCRIS,1,-1,,CCN(CCC#N)c1cc(NC(=O)C)c(cc1OC)n2nc3c(Br)cc(N)c(Cl)c3n2,"OHE,T, SHAUGHNESSY,DT, LANDI,S, TERAO,Y, SAWANISHI,H, NUKAYA,H,WAKABAYASHI,K AND DEMARINI,DM, MUTATION SPECTRA IN SALMONELLA TA98, TA100, ANDTA104 OF TWO PHENYLBENZOTRIAZOLE MUTAGENS (PBTA-1 AND PBTA-2) DETECTED IN THENISHITAKASE RIVER IN KYOTO, JAPAN, MUTAT. RES. 429(2):189-198, 1999"
+97483-08-4,CCRIS,0,-1,,COP(=O)(OC)Oc1c(Cl)cc(C)cc1Cl,"ONODERA,S, MAEDA,S AND SAITOH,T, MUTAGENIC AND MASS SPECTROMETRICCHARACTERIZATION OF OXYGEN ANALOGS (P=0) DERIVATIZED FROM ORGANOTHIOPHOSPHORUSPESTICIDES, KANKYO KAGAKU 5(3):617-624, 1995"
+527-62-8,EPA1,0,-1,,Nc1cc(Cl)cc(Cl)c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+96383-86-7,EPA1,1,-1,,O[C@@H]1C=Cc2c(ccc3c2ccc4ccc(O)cc34)[C@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+22603-58-3,CCRIS,1,-1,,Cc1c(cc(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"WHONG,WZ AND EDWARDS,GS, GENOTOXIC ACTIVITY OF NITROAROMATICEXPLOSIVES AND RELATED COMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES.136(3):209-215, 1984"
+86334-95-4,CCRIS,0,-1,,OC1CCC(O)(CN(CC(=O)O)N=O)C(O)C1O,"POOL,BL, ROEPER,H, ROEPER,S AND ROMRUEN,K, MUTAGENICITY STUDIES ONN-NITROSATED PRODUCTS OF THE MAILLARD BROWNING REACTION:N-NITROSO-FRUCTOSE-AMINO ACIDS, FOOD CHEM. TOXICOL. 22(10):797-801,1984"
+162022-92-6,CCRIS,0,-1,,Clc1nncc2cnccc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+52101-39-0,CCRIS,1,-1,,COC(=O)c1oc(c(c2ccccc2)c1c3ccccc3)[N+](=O)[O-],"SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991"
+610-49-1,EPA1,1,-1,"AMINOANT1",Nc1cccc2cc3ccccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1187-84-4,CCRIS,0,-1,,CSCC(N)C(=O)O,"VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FORMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988"
+5522-43-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
+NOCAS_M428,EPA1,0,-1,,C[C@@H](O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+512-04-9,CCRIS,0,1,,CC1CCC2(OC1)OC3CC4C5CC=C6CC(O)CCC6(C)C5CCC4(C)C3C2C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y95"
+121-91-5,CCRIS,0,-1,"ISOPHTHAL",OC(=O)c1cccc(c1)C(=O)O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+68140-48-7,CCRIS,0,-1,,CC(C)C1C(C)C(C)(C)c2cc(C)c(cc12)C(=O)C,"MERSCH-SUNDERMANNO,V, KEVEKORDESO,S AND JENTERO,C, LACK OFMUTAGENICITY OF POLYCYCLIC MUSK FRAGRANCES IN SALMONELLA TYPHIMURIUM, TOXICOL.IN VITRO 12(4):389-393, 1998"
+74-31-7,VITIC,1,-1,"DPPD",N(c1ccccc1)c2ccc(Nc3ccccc3)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+524-89-0,EPA1,1,-1,"MACULINE",COc1c2ccoc2nc3cc4OCOc4cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+202-03-9,EPA1,1,-1,,C1=Cc2c3ccccc3cc4cccc1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+155164-65-1,CCRIS,0,-1,,CCCCC(=O)N1N=CC(=C(Cl)C1=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
+830-07-9,CCRIS,1,-1,"NITROFURY",[O-][N+](=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+106532-66-5,CCRIS,1,-1,,CCCCC(=O)\N=C\1/SN(C(=O)CCCC)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+5307-00-6,EPA1,0,-1,,COc1cc(N)c(C)cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+36791-04-5,VITIC,0,-1,"RIBAVIRIN",NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+537-92-8,VITIC,0,-1,"ACETOTOLM",CC(=O)Nc1cccc(C)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+162022-90-4,CCRIS,0,-1,,COc1nncc2cnccc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+700-00-5,EPA1,1,-1,,Cn1cnc2c(N)ncnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+161697-04-7,EPA1,1,-1,,CN(C)c1ccc2nc(C)c(C)nc2c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+76113-31-0,CCRIS,1,-1,,[O-][N+](=O)c1cc2c3ccccc3sc2c4ccccc14,"KING,LC KOHAN,MJ BROOKS,L NELSON,GB ROSS,JA ALLISON,J ADAMS,L DESAI,DAMIN,S PADGETT,W LAMBERT,GR RICHARD,AM AND NESNOW,S, AN EVALUATION OF THEMUTAGENICITY, METABOLISM, AND DNA ADDUCT FORMATION OF5-NITROBENZO[B]NAPHTHO[2,1-D]THIOPHENE, CHEM. RES. TOXICOL. 14(6):661-671,2001"
+119613-69-3,CCRIS,0,-1,,CCCc1cc2ccccc2c3ccc4C(O)C(O)C5OC5c4c13,"AMIN,S, HUIE,K, BALANIKAS,G AND HECHT,SS, SYNTHESIS AND MUTAGENICITYOF 5-ALKYL-SUBSTITUTED CHRYSENE-1,2-DIOL-3,4-EPOXIDES,CARCINOGENESIS 9(12):2305-2308, 1988"
+15121-84-3,VITIC,1,-1,,OCCc1ccccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6138-79-0,VITIC,0,-1,"TRIPROLID,TRIPROHCL",Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3ccccn3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98447-35-9,CCRIS,0,-1,,CC(C)C(=O)Nc1snc2cc(Cl)ccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+NOCAS_M118,EPA1,1,-1,,C[C@H]1CN1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+611-36-9,EPA1,0,-1,"DR9807027,DR9501399",Oc1ccnc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+92072-10-1,EPA1,1,-1,,[O-][N+](=O)c1ccc2c3c1cccc3c4cccc5ccc(c2c45)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+89021-88-5,EPA1,1,-1,,N[C@@H](CCC(=O)N[C@@H](CS\C(=C(\Cl)/C(=C(Cl)Cl)Cl)\Cl)C(=O)NCC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+121-61-9,EPA1,0,-1,"ACSULFANI",CC(=O)Nc1ccc(cc1)S(=O)(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+67019-32-3,CCRIS,0,-1,,CC(=O)Nc1snc2c(Cl)cc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+110408-52-1,CCRIS,0,-1,,Oc1cccc2ccc3[nH]c4ccc5ccccc5c4c3c12,"SCHOENY,R AND WARSHAWSKY,D, MUTAGENICITY OF 7H-DIBENZO[C,G]CARBAZOLEAND METABOLITES IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 188(4):275-286,1987"
+67-97-0,EPA3,0,-1,,CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2\C(=C/C=C/3\C(CC[C@@H](C3)O)=C)\CCC[C@@]12C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+629-14-1,VITIC,1,-1,,CCOCCOCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+37962-27-9,EPA1,1,-1,,[O-][N+](=O)c1oc(\C=C\C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-])cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+128946-65-6,CCRIS,0,-1,"HONONENA4",CCCCCC(O)\C=C\C=O,"CHUNG,FL, CHEN,HJC, GUTTENPLAN,JB, NISHIKAWA,A AND HARD,GC,2,3-EPOXY-4- HYDROXYNONANAL AS A POTENTIAL TUMOR-INITIATING AGENT OF LIPIDPEROXIDATION, CARCINOGENESIS 14(10):2073-2077, 1993"
+2784-94-3,EPA2,1,-1,,CNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+38246-95-6,EPA1,1,-1,,CCOc1ccc(NO)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+129927-33-9,CCRIS,0,-1,"DR9702109,DR9714343",CCN(CC)CC#CC(C)(C)OC(=O)C(O)(C1CCCCC1)c2ccccc2,"OTSUKA,M, KAJIWARA,Y, AJIMI,S, SHIMAZAKI,H, KIKUNO,T, OGURA,S, INAI,T,KAKIMOTO,K, TAMURA,H, WATANABE,M AND SUMI,N, MUTAGENICITY STUDIES OF(+/-)-4-DIETHYLAMINO-1,1-DIMETHYLBUT-2-YN-1-YL2-CYCLOHEXYL-2-HYDROXY-2-PHENYLACETATE MONOHYDROCHLORIDE MONOHYDRATE (NS-21), ANOVEL DRUG FOR URINARY FREQUENCY AND INCONTINENCE, J. TOXICOL. SCI.22(SUPPL.1):251-261, 1997"
+464-49-3,EPA3,0,-1,,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+NOCAS_M124,EPA1,1,-1,,O=C(OC[C@H]1CO1)[C@H]2CCCC[C@@H]2C(=O)OC[C@H]3CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+82-86-0,EPA1,1,-1,,O=C1C(=O)c2cccc3cccc1c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+487-99-0,CCRIS,0,-1,,CC(C)C(O)(C(C)O)C(=O)OCC1CCN2CCCC12,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
+260-94-6,EPA1,1,-1,"ACRIDINE",c1ccc2nc3ccccc3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56183-24-5,CCRIS,0,-1,,OC1C(O)c2c(ccc3ccccc23)c4ccccc14,"GLATT,H, SEIDEL,A, BOCHNITSCHEK,W, MARQUARDT,H, MARQUARDT,H,HODGSON,RM, GROVER,PL AND OESCH,F, MUTAGENIC AND CELL-TRANSFORMING ACTIVITIES OFTRIOL-EPOXIDES AS COMPARED TO OTHER CHRYSENE METABOLITES, CANCER RES. 46(9):4556-4565, 1986"
+106532-62-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)CCCl)\c2c1)C(=O)CCCl,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+21802-46-0,CCRIS,1,-1,,Nc1ncnc2c1ncn2C(c3ccccc3)(c4ccccc4)c5ccccc5,"GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993"
+1214-32-0,CCRIS,1,-1,,Nc1ccc2c(Cc3cc(ccc23)[N+](=O)[O-])c1,"VANCE,WA, WANG,YY AND OKAMOTO,HS, BIFUNCTIONAL NITROFLUORENES:STRUCTURE-ACTIVITY RELATIONSHIPS IN SALMONELLA TYPHIMURIUM, MUTAT. RES.143(4):213-218, 1985"
+98897-14-4,CCRIS,1,-1,,OCNc1ncnc2c1ncn2C3OC(CO)C(O)C3O,"MCCARTNEY,M, MCCOY,EC, ROSENKRANZ,HS AND GINER-SOROLLA,A, CARCINOGENICN-HYDROXYLAMINOPURINE DERIVATIVES DO NOT ACT AS BASE ANALOG MUTAGENS INSALMONELLA TYPHIMURIUM, MUTAT. RES. 144(4):231-237, 1985"
+61-76-7,EPA3,0,-1,,CNC[C@@H](O)c1cccc(O)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+124076-67-1,CCRIS,0,-1,,NC(CSC(F)(F)C(Cl)Cl)C(=O)O,"FINKELSTEIN,MB, VAMVAKAS,S, BITTNER,D AND ANDERS,MW,STRUCTURE-MUTAGENICITY AND STRUCTURE-CYTOTOXICITY STUDIES ON BROMINE-CONTAININGCYSTEINE S-CONJUGATES AND RELATED COMPOUNDS, CHEM. RES. TOXICOL. 7(2):157-163,1994"
+82-68-8,EPA2,0,-1,"QUINTOZEN",[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+6232-91-3,CCRIS,0,-1,,COc1ccc2[nH]c(N)nc2c1,"SMITH,C, PAYNE,V, DOOLITTLE,DJ, DEBNATH,AK, LAWLOR,T AND HANSCH,C,MUTAGENIC ACTIVITY OF A SERIES OF SYNTHETIC AND NATURALLY OCCURRING HETEROCYCLICAMINES IN SALMONELLA, MUTAT. RES. 279(1):61-73, 1992"
+133830-97-4,CCRIS,0,-1,"DEMEINDEA",CCC1C(=C(C)c2cc(O)ccc12)c3ccc(O)cc3,"ISHIKAWA,S, ODA,T, SATO,Y AND MOCHIZUKI,M, LACK OF MUTAGENICITY OFDIETHYLSTILBESTROL METABOLITE AND ANALOG, (+/-)-INDENESTROLS A AND B, INBACTERIAL ASSAYS, MUTAT. RES. 368(3-4):261-265, 1996"
+92-93-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)c2ccccc2,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+23445-00-3,EPA1,1,-1,,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3C(=O)c4c(O)ccc(O)c4Oc3c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1146-04-9,CCRIS,1,-1,,CC1=C2C(O)C(C)(C)C=C2C(=O)C(C)(O)C13CC3,"NAGAO,T, SAITO,K, HIRAYAMA,E, UCHIKOSHI,K, KOYAMA,K, NATORI,S,MORISAKI,N, IWASAKI,S AND MATSUSHIMA,T, MUTAGENICITY OF PTAQUILOSIDE, THECARCINOGEN IN BRACKEN, AND ITS RELATED ILLUDANE-TYPE SESQUITERPENES. I.MUTAGENICITY IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 215(2):173-8,1989"
+106400-44-6,CCRIS,1,-1,,NC(CCS\C(=C\Cl)\Cl)C(=O)O,"VAMVAKAS,S, ELFARRA,AA, DEKANT,W, HENSCHLER,D AND ANDERS,MW,MUTAGENICITY OF AMINO ACID AND GLUTATHIONE S-CONJUGATES IN THE AMES TEST, MUTAT.RES. 206(1): 83-90, 1988"
+75584-89-3,CCRIS,0,-1,,CCOC(=O)C[n+]1csc2ccccc12,"VLCKOVA,V, VLCEK,D, PODSTAVKOVA,S, MIADOKOVA,E, KUNIKOVA,I ANDKIJOVSKA,L, TESTING OF MUTAGENIC EFFECT OF THE GROWTH REGULATOR3-ETHOXYCARBONYLMETHYLBENZOTHIAZOLIUM BROMIDE (H-66) ON PROKARYOTIC ANDEUKARYOTIC TEST"
+1163-05-9,EPA1,0,-1,,[O-][n+]1c2ccc3ccccc3c2cc4c5ccccc5ccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105-58-8,VITIC,0,-1,,CCOC(=O)OCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+153-98-0,EPA1,0,-1,"SEROTONIN,SEROCRESU",NCCc1c[nH]c2ccc(O)cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6533-68-2,EPA3,0,-1,,CN1[C@@H]2C[C@@H](C[C@H]1[C@H]3O[C@@H]23)OC(=O)[C@@H](CO)c4ccccc4,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+126222-34-2,CCRIS,0,-1,,CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CC3CCCCC3)C(O)C(O)C4CC4,"ALBERTINI,S AND GOCKE,E, RENIN INHIBITORS AS AN EXAMPLE OF PRESUMPTIVEIRRELEVANT POSITIVE FINDINGS IN THE SALMONELLA/MAMMALIAN MICROSOME ASSAY (AMESTEST), MUTAT. RES. 298(4):237-246, 1993"
+55557-00-1,EPA2,1,-1,,O=NN1CCCN(CC1)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+95050-14-9,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c3cc4cccc5ccc6ccc(c12)c3c6c45,"MINABE,M AND SHIBUYA,N, NITRATION OF INDENO[1,2,3-CD]PYRENE ANDMUTAGENIC ACTIVITIES OF RELATED COMPOUNDS, CHEM. RES. TOXICOL. 2(6):357-358,1989"
+4584-57-0,EPA1,1,-1,,CN(C)c1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+114607-46-4,EPA1,0,-1,"WP-871",OC(=O)C(=O)Nc1cccc(c1)c2nn[nH]n2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+30517-66-9,CCRIS,0,-1,,Oc1cccc2Oc3c4C5CCOC5Oc4cc(O)c3C(=O)c12,"MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOME ASSAY, MUTAT. RES.173(3):217-222, 1986"
+146795-28-0,CCRIS,1,-1,,COc1ccccc1NC(=O)c2csc(c2)[N+](=O)[O-],"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+202-33-5,EPA1,1,-1,,C1=Cc2c3ccc4ccccc4c3cc5cccc1c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+645-12-5,CCRIS,1,-1,,OC(=O)c1oc(cc1)[N+](=O)[O-],"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+NOCAS_M286,EPA1,1,-1,,C1O[C@H]1c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13365-37-2,EPA1,1,-1,,CN(C)CCCNc1c2ccccc2nc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1456-28-6,CCRIS,1,-1,,CC1CN(CC(C)O1)N=O,"MORI,Y, YAMAZAKI,H, TOYOSHI,K, DENDA,A AND KONISHI,Y, MUTAGENICACTIVATION OF CARCINOGENIC N-NITROSOPROPYLAMINES BY LIVER S9 FRACTIONS FROMMICE, RATS AND HAMSTERS. EVIDENCE FOR A CYTOCHROME P-450-DEPENDENT REACTION,CARCINOGENESIS 7(3):375-379, 1986"
+29128-23-2,CCRIS,1,-1,,[O-][N+](=O)c1cc(c(c2ccccc2)c(c1)[N+](=O)[O-])[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K"
+1613-37-2,CCRIS,0,-1,,[O-][n+]1cccc2ccccc12,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
+19770-52-6,EPA1,1,-1,,C1=Cc2c3ccccc3cc4cc5ccccc5c1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+76-14-2,VITIC,0,-1,"CRYOFLUOR",FC(F)(Cl)C(F)(F)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13849-08-6,CCRIS,1,-1,"MARMESIN",CC(C)(O)C1Cc2cc3C=CC(=O)Oc3cc2O1,"UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984"
+24245-99-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2nscc2c1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+120-40-1,VITIC,0,-1,"DR9606752",CCCCCCCCCCCC(=O)N(CCO)CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+145241-75-4,CCRIS,1,-1,,Fc1cc(F)c2ncccc2c1,"KATO,T, SAEKI,K, KAWAZOE,Y AND HAKURA,A, EFFECTS OF OLIGOFLUORINESUBSTITUTION ON THE MUTAGENICITY OF QUINOLINE: A STUDY WITH TWELVEFLUOROQUINOLINE DERIVATIVES, MUTAT. RES. 439(2):149-157, 1999"
+101821-44-7,CCRIS,0,-1,"314-44",NC(=N)c1cc2ccc(Br)cc2[nH]1,"STAUFFERT,I, PAULINI,H, STEINMANN,U, SIPPEL,H AND ESTLER,CJ,INVESTIGATIONS ON MUTAGENICITY AND GENOTOXICITY OF PENTAMIDINE AND SOME RELATEDTRYPANOCIDAL DIAMIDINES, MUTAT. RES. 245(2):93-98, 1990"
+621-31-8,VITIC,1,-1,,CCNc1cccc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5831-16-3,EPA3,1,-1,,C[C@@H]1CCc2c1cc(C)c3c2ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+128753-88-8,CCRIS,1,-1,,COc1cccc2c1OC3(C)OOC23C,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
+6691-68-5,EPA1,1,-1,"C-265",CN(C)CCCNc1c2ccccc2nc3c(cccc13)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M99,EPA1,1,-1,,CC[C@@]12O[C@]1(C(=O)OC)C(=O)N[C@]2(C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+77314-23-9,CCRIS,1,-1,,Cn1c(NO)nc2c3cccnc3ccc12,"SNYDERWINE,EG, WIRTH,PJ, ROLLER,PP, ADAMSON,RH, SATO,S ANDTHORGEIRSSON,SS, MUTAGENICITY AND IN VITRO COVALENT DNA BINDING OF2-HYDROXYAMINO-3-METHYLIMIDAZOLO[4,5-F]QUINOLINE, CARCINOGENESIS 9(3):411-418,1988"
+59-31-4,CCRIS,0,-1,,Oc1ccc2ccccc2n1,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
+67199-66-0,CCRIS,1,-1,"NSC320846",Nc1ccc2N=C3N(Cc2c1)C(=O)c4ccccc34,"STEVENS,GJ, LAVOIE,EJ AND MCQUEEN,CA, THE ROLE OF ACETYLATION IN THEMUTAGENICITY OF THE ANTITUMOR AGENT, BATRACYLIN, CARCINOGENESIS 17(1):115-119,1996"
+2835-98-5,EPA1,1,-1,,Cc1ccc(N)c(O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+73-24-5,EPA1,1,-1,"ADENINE,ADENINHCL,ADENINEPH,ADENINSUL",Nc1[nH]cnc2ncnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+496-72-0,VITIC,1,-1,,Cc1ccc(N)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M234,EPA1,1,-1,,O1[C@@H]2[C@H]1c3cc4c(ccc5ccccc45)cc3c6ccccc26,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1070-70-8,EPA1,0,-1,,C=CC(=O)OCCCCOC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13154-57-9,CCRIS,0,-1,,CC(C)(C)OOC1(C)C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,"YOSHIDA,Y, STUDY ON MUTAGENICITY AND ANTIMUTAGENICITY OF BHT AND ITSDERIVATIVES IN A BACTERIAL ASSAY, MUTAT. RES. 242(3):209-217, 1990"
+5208-87-7,EPA3,0,-1,,O[C@H](C=C)c1ccc2OCOc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+39013-93-9,EPA1,1,-1,,CCN(CCCl)CCCNc1c2ccccc2nc3c1ccc4cccnc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112077-92-6,CCRIS,0,-1,,CC(=O)ON(C(=O)C)c1ccccc1C,"GUPTA,RL, GUPTA,AK, PATHAK,DP AND JUNEJA,TR, MUTAGENIC STUDIES OFORTHO-TOLUIDINE AND ITS POTENTIAL METABOLITES, INDIAN J. EXP. BIOL.25(9):618-622, 1987"
+124-64-1,EPA1,0,-1,,OCP(CO)(CO)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+20562-03-2,CCRIS,0,1,,CC1CCC2C(C)C3C(CC4C5CC=C6CC(CCC6(C)C5CCC34C)OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(C)C(O)C(O)C9O)N2C1,"FRIEDMAN,M AND HENIKA,PR, ABSENCE OF GENOTOXICITY OF POTATO ALKALOIDSALPHA- CHACONINE, ALPHA-SOLANINE, AND SOLANIDINE IN THE AMES SALMONELLA ANDADULT AND FETAL ERYTHROCYTE MICRONUCLEUS ASSAYS, FOOD CHEM. TOXICOL.30(8):689-694, 1992"
+481-49-2,EPA1,1,-1,,COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc7CCN(C)[C@@H](Cc8ccc(Oc1c2)cc8)c57)cc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+462-60-2,EPA1,0,-1,,NC(=O)NCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109-83-1,VITIC,0,-1,"DR0040968",CNCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1709-39-3,EPA1,0,-1,,CCN(CC)S(=O)(=O)c1ccc(N)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54484-91-2,EPA3,1,-1,,CC[N+]([O-])(CC)CCn1nc2c3ccc(Cl)cc3Sc4c(CO)ccc1c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+97-54-1,EPA3,0,-1,,COc1cc(\C=C/C)ccc1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+616-40-0,CCRIS,0,-1,,CCN(N)CC,"AAGAARD NIELSEN,P, LAGERSTED,A, DANIELSEN,S, JENSEN,AA, HART,J ANDLARSEN,JC, MUTAGENIC ACTIVITY OF NINE N,N-DISUBSTITUTED HYDRAZINES IN THESALMONELLA/ MAMMALIAN MICROSOME ASSAY, MUTAT. RES. 278(4):215-226,1992"
+60262-87-5,CCRIS,0,-1,,OC1C(Oc2ccc3cc4ccc5cccc6ccc(c3c2)c4c56)OC(C(O)C1O)C(=O)O,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
+1633-83-6,EPA3,1,-1,,O=S1(=O)CCCCO1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+57309-38-3,CCRIS,0,-1,,CC1(N(O)c2ccccc2/C/1=N\c3ccccc3)c4ccccc4,"DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000"
+112653-29-9,EPA1,0,-1,,OCC(CO)N[C@@H]1C[C@](O)(CO)[C@H](O)[C@@H](O)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+120-78-5,VITIC,1,-1,,S(Sc1nc2ccccc2s1)c3nc4ccccc4s3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M120,EPA1,1,-1,,C[C@H]1C[C@H](OC(=O)C)O[C@H](C)O1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13088-34-1,EPA1,1,-1,,ClC(=C1OC(=O)C=C1)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51-30-9,CCRIS,0,-1,"ISOPRENAL,ISOPREBIT,ISOPREHCL,ISOPRENAS",CC(C)NCC(O)c1ccc(O)c(O)c1,"HAWORTH,S, LAWLOR,T MORTELMANS,K, SPECK,W AND ZEIGER,E, SALMONELLAMUTAGENICITY TEST RESULTS FOR 250 CHEMICALS, ENVIRON. MUTAGEN. 5(SUPPL. 1):3-142, 1983"
+17700-09-3,VITIC,1,-1,,[O-][N+](=O)c1ccc(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+29082-75-5,CCRIS,0,-1,,ClC(=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Cl,"TARKPEA,M, HAGEN,I, CARLBERG,GE, KOLSAKER,P AND STORFLOR,H,MUTAGENICITY, ACUTE TOXICITY, AND BIOACCUMULATION POTENTIAL OF SIX CHLORINATEDSTYRENES, BULL. ENVIRON. CONTAM. TOXICOL. 35(4):525-530, 1985"
+67-21-0,EPA1,0,-1,,CCSCC[C@H](N)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+36504-67-3,EPA3,1,-1,,C1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H]6O[C@H]16,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+97055-38-4,CCRIS,1,-1,,COC1OC(=O)C(=C1C(Cl)Cl)Cl,"ISHIGURO,Y, LALONDE,RT, DENCE,CW AND SANTODONATO,J, MUTAGENICITY OFCHLORINE-SUBSTITUTED FURANONES AND THEIR INACTIVATION BY REACTION WITHNUCLEOPHILES,ENVIRON. TOXICOL. CHEM. 6(12):935-946, 1987"
+65445-61-6,EPA3,1,-1,,ClC1CCN(CC1)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+118-96-7,CCRIS,1,-1,"TRINITROT",Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001"
+5667-20-9,EPA1,1,-1,,ONc1[nH]cnc2ncnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+84-66-2,VITIC,0,-1,"DIETPHTHA",CCOC(=O)c1ccccc1C(=O)OCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+116374-65-3,CCRIS,1,-1,,CN(C)CCCNc1c2ccccc2nc3c(Cl)ccc(c13)[N+](=O)[O-],"FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND PLASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989"
+24496-65-9,EPA1,1,-1,,c1ccc2c(c1)cc3ccc4cccc5ncc2c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3397-62-4,EPA1,0,-1,,Nc1nc(N)nc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+134-32-7,VITIC,1,-1,"NAPHTHYLA",Nc1cccc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+15110-74-4,VITIC,1,-1,,[O-][N+](=O)c1ccc2c(Cc3cccc(c23)[N+](=O)[O-])c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+501-53-1,EPA1,0,-1,,ClC(=O)OCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+605-94-7,EPA1,0,-1,"UBIQUIN-0",COC1=C(OC)C(=O)C(=CC1=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+157996-59-3,CCRIS,1,-1,,Nc1c2ccccc2nc3ccc(Br)cc13,"TOMOSAKA,H, OMATA,S, HASEGAWA,E AND ANZAI,K, THE EFFECTS OFSUBSTITUENTS INTRODUCED INTO 9-AMINOACRIDINE ON FRAMESHIFT MUTAGENICITY AND DNABINDING AFFINITY, BIOSCI., BIOTECHNOL., BIOCHEM. 61(7):1121-1125,1997"
+72-33-3,EPA2,0,1,,COc1ccc2C3CCC4(C)C(CCC4(O)C#C)C3CCc2c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+13177-29-2,CCRIS,1,-1,,[O-][N+](=O)c1cc2c3ccccc3c4cccc(c1)c24,"WATANABE,T, TAKASHIMA,M, KASAI,T AND HIRAYAMA,T, COMPARISON OF THEMUTATIONAL SPECIFICITY INDUCED BY ENVIRONMENTAL GENOTOXIN NITRATED POLYCYCLICAROMATIC HYDROCARBONS IN SALMONELLA TYPHIMURIUM HIS GENES, MUTAT. RES.394(1-3):103-112, 1997"
+29916-56-1,CCRIS,1,-1,,[O-][N+](=O)C1CCCC1,"CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSAY, MUTAT. RES.261(3):197-207, 1991"
+483-65-8,EPA1,0,-1,,CC(C)c1ccc2c(ccc3c(C)cccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+81424-67-1,EPA1,1,-1,"CARACEMID",CNC(=O)ON(C(=O)C)C(=O)NC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+434-13-9,EPA3,0,1,,C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+66-75-1,EPA1,1,-1,"URAMUSTIN",Oc1ncc(N(CCCl)CCCl)c(O)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112-70-9,CCRIS,0,-1,"TRIDECAOL",CCCCCCCCCCCCCO,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+162022-89-1,CCRIS,1,-1,,NNc1nncc2ccncc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+102-13-6,EPA1,0,-1,,CC(C)COC(=O)Cc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108171-26-2,VITIC,0,-1,,CCCCCCCCCCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+14191-22-1,EPA1,1,-1,,[O-][N+](=O)c1ccc2c(c1)[nH]c3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+26741-53-7,EPA1,0,-1,,CC(C)(C)c1ccc(OP2OCC3(COP(Oc4ccc(cc4C(C)(C)C)C(C)(C)C)OC3)CO2)c(c1)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+15386-58-0,CCRIS,0,-1,,Clc1ccc(cc1Cl)N2C(=O)CCC2=O,"RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987"
+75-36-5,VITIC,0,-1,,CC(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2402-77-9,EPA1,1,-1,,Clc1cccnc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+33229-34-4,EPA2,1,-1,,OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+518-82-1,VITIC,1,-1,"EMODIN",Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+523-66-0,EPA1,1,-1,"DR0007558",COc1ccc2c(OC)c3ccoc3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+22608-53-3,EPA1,0,-1,,COP(=O)(SC)SC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111-77-3,VITIC,0,-1,,COCCOCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+771-97-1,EPA1,1,-1,,Nc1cc2ccccc2cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56257-59-1,CCRIS,1,-1,,Oc1ccc2c3C(C4OC4C(=O)c13)C5(O)CCC(=O)c6c(O)ccc2c56,"STACK,ME AND PRIVAL,MJ, MUTAGENICITY OF THE ALTERNARIA METABOLITESALTERTOXINS I, II AND III, APPL. ENVIRON. MICROBIOL. 52(4):718-722,1986"
+77-81-6,CCRIS,0,-1,"TABUN",CCOP(=O)(C#N)N(C)C,"GOLDMAN,M, NASR,M, CONE,N, ROSENBLATT,LS AND WILSON,BW, TOXICITYSTUDIES ON AGENT GA. MUTAGENICITY OF TABUN (GA) IN THE AMES MUTAGENICITY ASSAY,U.S. ARMY MEDICAL RESEARCH AND DEVELOPMENT COMMAND, NTIS AD-A224672,1989"
+345667-02-9,CCRIS,1,-1,,CC(C)(C)c1ccc(cc1)c2ccc(NO)cc2,"HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001"
+115-86-6,VITIC,0,-1,,O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M201,EPA1,1,-1,,OC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+610-15-1,VITIC,1,-1,,NC(=O)c1ccccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+57011-48-0,CCRIS,1,-1,,OC(CN=N#N)CN=N#N,"JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIMILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991"
+194590-84-6,CCRIS,1,-1,,COCCN(CCOC)c1cc(NC(=O)C)c(cc1OC)n2nc3c(Br)cc(N)c(Cl)c3n2,"OHE,T, SHAUGHNESSY,DT, LANDI,S, TERAO,Y, SAWANISHI,H, NUKAYA,H,WAKABAYASHI,K AND DEMARINI,DM, MUTATION SPECTRA IN SALMONELLA TA98, TA100, ANDTA104 OF TWO PHENYLBENZOTRIAZOLE MUTAGENS (PBTA-1 AND PBTA-2) DETECTED IN THENISHITAKASE RIVER IN KYOTO, JAPAN, MUTAT. RES. 429(2):189-198, 1999"
+159092-84-9,CCRIS,1,-1,,[O-][N+](=O)c1ccc2cc(c3ccc(cc3c2c1)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+939-99-1,EPA1,0,-1,,FC(F)(F)c1ccc(CCl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+70-30-4,VITIC,0,-1,"HEXACLPHE",Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+28622-66-4,CCRIS,1,-1,,OC1C=Cc2c(ccc3ccccc23)C1O,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
+20268-52-4,EPA1,1,-1,,Clc1c2ccccc2cc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14064-58-5,CCRIS,1,-1,,COc1cccc(\C=C\c2ccc(cc2)[N+](=O)[O-])c1,"HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994"
+128349-98-4,CCRIS,0,-1,,CC(\C=C(\C#N)/c1ccc(Br)cc1)C(C(C#N)c2ccc(Br)cc2)c3ccccc3,"AL-ARAB,MM, GHANEM,BS AND MASLAT,AO, SYNTHESIS, SPECTROSCOPY, ANDMUTAGENICITY OF NOVEL HEPTENEDINITRILES, TOXICOL. ENVIRON. CHEM. 27(4):267-275,1990"
+5709-68-2,CCRIS,1,-1,,Cn1c(nc2ccccc12)[N+](=O)[O-],"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
+NOCAS_M283,EPA1,1,-1,,BrC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+68268-12-2,CCRIS,0,-1,,CCN(C(=O)CCCCl)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+98499-59-3,CCRIS,1,-1,,CSCNc1ccccc1,"VITO,M, ESPOSITO,G, VICARI,L, LEMBO,S, IMPERATRICE,ML AND DEMARINIS,E,MUTAGENIC ACTIVITY OF CHLORODIMETHYL SULFIDE AND SOME OF ITS ANILINEDERIVATIVES, BOLL.- SOC. ITAL. BIOL. SPER. 61(6):917-923, 1985"
+134998-77-9,CCRIS,1,-1,,[O-][N+](=O)c1cc2cccc3c4ccccc4c5cccc1c5c23,"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
+627-11-2,EPA3,0,-1,,ClCCOC(=O)Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+67019-22-1,CCRIS,0,-1,,CC(C)C(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+77376-01-3,CCRIS,0,-1,,CC(=O)OCc1ccccc1[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
+7227-91-0,EPA2,1,-1,,CN(C)N=Nc1ccccc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+2578-75-8,EPA2,1,-1,,CC(=O)Nc1nnc(s1)c2oc(cc2)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+82389-34-2,CCRIS,0,-1,,O=C(C1OC1c2ccc(cc2)c3ccccc3)c4ccccc4,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+6428-94-0,EPA1,0,-1,,Oc1ccc(N=Nc2ccc(cc2)[N+](=O)[O-])c(O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+38848-76-9,VITIC,0,-1,,CCCCCCCCCCCCCC(=O)[N-][N+](C)(C)CC(C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+115664-51-2,EPA1,1,-1,,Oc1ccc2ccc3ccc(c4c5ccccc5c1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55520-40-6,CCRIS,0,-1,"DR9900621",NC(Cc1ccc(O)cc1)C(=O)O,"DE VEER,I, MORISKE,HJ AND RUEDEN,H, PHOTOCHEMICAL DECOMPOSITION OFORGANIC COMPOUNDS IN WATER AFTER UV-IRRADIATION: INVESTIGATION OF POSITIVEMUTAGENIC EFFECTS, TOXICOL. LETT. 72(1-3):113-119, 1994"
+77109-49-0,CCRIS,1,-1,,COC(=O)C(CSCCBr)NC(=O)C,"ZOETEMELK,CEM, MOHN,GR, VAN DER GEN,A AND BREIMER,DD, 1,2-DIBROMOCOMPOUNDS. THEIR MUTAGENICITY IN SALMONELLA STRAINS DIFFERING IN GLUTATHIONECONTENT AND THEIR ALKYLATING POTENTIAL, BIOCHEM. PHARMACOL. 36(11):1829-1835,1987"
+135-73-9,EPA1,1,-1,,BrCC(=O)c1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+19213-10-6,CCRIS,0,-1,"HOACETOAC",CC(=O)CC(=O)Nc1ccc(O)cc1,"NOHMI,T, ISHIDATE,M,JR, HIRATSUKA,A AND WATABE,T, MECHANISM OFMETABOLIC ACTIVATION"
+86854-03-7,CCRIS,0,-1,,O=C1c2ccccc2c3ccc4ccc5ccccc5c4c13,"MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996"
+79748-81-5,EPA1,1,-1,,COC(=O)\C(=C\C)\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C(=O)[C@@]12O[C@@H]1[C@](O)(CCO)NC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+123098-37-3,CCRIS,0,-1,,CC(=O)N1CNC(=O)N(C(=O)C)C1=O,"EL-TERRAS,A, BRAUN,R, STENZ,E AND SCHUSTER,G, MUTAGENICITY OFANTIVIRAL SUBSTANCES OF NUCLEOBASE ANALOG TYPE IN SALMONELLA TYPHIMURIUMEMPLOYING METABOLIC"
+61477-94-9,CCRIS,0,-1,"PIRMENOL,PIRMENHCL",CC1CCCC(C)N1CCCC(O)(c2ccccc2)c3ccccn3,"CIARAVINO,V, KROPKO,ML, KRISHNA,G, MONTEITH,DK AND THEISS,JC,GENOTOXICITY ASSESSMENT OF PIRMENOL A NEW ANTIARRHYTHMIC DRUG, MUTAT. RES.280(3): 205-214, 1992"
+54567-09-8,CCRIS,1,-1,,OCCN(CCO)c1ccc(cc1)N=Nc2ccc(cc2C#N)[N+](=O)[O-],"ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994"
+1088-11-5,CCRIS,0,-1,"NORDAZEPA",Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
+13360-61-7,EPA1,0,-1,,CCCCCCCCCCCCCC=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+90745-27-0,CCRIS,1,-1,,Cc1cccc2cccc(c12)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
+142-46-1,VITIC,0,-1,"DTHIOBIUR",NC(=S)NNC(=S)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6530-27-4,EPA1,1,-1,,ONc1ccc(cc1)N=Nc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M259,EPA1,1,-1,,CC(C)(C)CCCCCC(=O)OC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+134-58-7,CCRIS,0,-1,"AZAGUANIN",Nc1nc(O)c2[nH]nnc2n1,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+59405-72-0,CCRIS,1,-1,,CCCCOc1ccc(cn1)N=Nc2ccc(cc2)N(CC)CC,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
+98447-34-8,CCRIS,0,-1,,CCCC(=O)Nc1snc2cc(Cl)ccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+115314-17-5,EPA1,1,-1,,[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7300-59-6,CCRIS,0,-1,,NC(CCC(=O)Nc1ccc(cc1)[N+](=O)[O-])C(=O)O,"KEREN,R AND STARK,AA, GAMMA-GLUTAMYL TRANSPEPTIDASE-DEPENDENTMUTAGENICITY AND CYTOTOXICITY OF GAMMA-GLUTAMYL DERIVATIVES: A MODEL FORBIOCHEMICAL TARGETING OF CHEMOTHERAPEUTIC AGENTS, ENVIRON. MOL. MUTAGEN.32(4):377-386, 1998"
+478-43-3,VITIC,1,-1,"RHEIN",OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+110-54-3,VITIC,0,-1,"HEXANE",CCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+58718-48-2,CCRIS,1,-1,,[O-][N+](=O)c1cccc2nc3cccc(c3nc12)[N+](=O)[O-],"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
+103393-72-2,EPA1,1,-1,,ClCc1ccc2c3cccc4cccc(c2c1)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+598-38-9,EPA3,1,-1,"DICLETHAN",OCC(Cl)Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+159714-86-0,CCRIS,1,-1,,CCc1c2C3NC3c4ccccc4c2cc5ccccc15,"GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994"
+92-31-9,EPA1,1,-1,"TOLONIUCL",CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108529-37-9,EPA1,1,-1,,CC(=O)Nc1nc2c3cccnc3ccc2n1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78-59-1,VITIC,0,-1,,CC1=CC(=O)CC(C)(C)C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6382-01-0,EPA1,0,-1,"GLUTAMATE",N[C@@H](CCC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+22089-22-1,CCRIS,1,-1,"TROFOSFAM",ClCCN(CCCl)P1(=O)OCCCN1CCCl,"OESCH-BARTLOMOWICZ,B, VOGEL,S, ARENS,HJ AND OESCH,F, MODULATION OF THECONTROL OF MUTAGENIC METABOLITES DERIVED FROM CYCLOPHOSPHAMIDE AND IFOSFAMIDE BYSTIMULATION OF PROTEIN KINASE A, MUTAT. RES. 232(2):305-312, 1990"
+18234-46-3,EPA1,1,-1,"BALDRINAL",CC(=O)OCc1cocc2c(C=O)ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111712-51-7,CCRIS,0,-1,,CC(C)(Br)C(Br)CCl,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
+32959-60-7,EPA1,0,-1,,Cc1ccccc1c2oc3ccccc3n2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+52-28-8,EPA1,0,-1,,COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@H]5Oc1c2[C@]45CCN3C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+937-40-6,EPA1,1,-1,,CN(Cc1ccccc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M173,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3cccc4[C@H]5O[C@H]5c1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+42794-87-6,EPA3,1,-1,,Nc1c(F)cc(cc1F)c2cc(F)c(N)c(F)c2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+85-82-5,EPA1,0,-1,,Cc1cc(C)cc(c1)N=Nc2c(O)ccc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+77191-36-7,EPA1,0,-1,"DM-9384",Cc1cccc(C)c1NC(=O)CN2CCCC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M381,EPA1,0,-1,,CC(=CCC[C@@](C)(O)C=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91575-28-9,EPA1,1,-1,,CC(=O)Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2221-41-2,EPA1,1,-1,"DR0032852",COc1ccc2nc3occc3c(OC)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+22008-60-2,CCRIS,0,-1,,CSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
+53-70-3,VITIC,1,-1,,c1ccc2c(c1)ccc3cc4c(ccc5ccccc45)cc23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+105708-79-0,CCRIS,1,-1,,CC(=O)OCc1ccc2ccc3cccc4ccc1c2c34,"SURH,YJ, BLOMQUIST,JC,"
+113163-23-8,CCRIS,0,-1,,C1Cc2c(ccc3cccnc23)C4OC14,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
+151-50-8,VITIC,0,-1,,[C-]#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+83-66-9,VITIC,0,-1,,COc1c(c(C)c(cc1C(C)(C)C)[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6473-13-8,EPA1,1,-1,,Nc1ccc(N=Nc2ccc3cc(c(N=Nc4ccc(Nc5ccc(cc5S(=O)(=O)O)N=Nc6c(O)c7cc(ccc7cc6S(=O)(=O)O)N=Nc8ccc(N)cc8N)cc4)c(O)c3c2)S(=O)(=O)O)c(N)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101126-65-2,CCRIS,1,-1,,[O-][N+](=O)c1c(Cl)c(Cl)c2Oc3c(Cl)c(Cl)ccc3Oc2c1Cl,"DONNELLY,KC, JONES,DH AND SAFE,S, THE BACTERIAL MUTAGENICITY OFNITROPOLYCHLORINATED DIBENZO-P-DIOXINS, MUTAT. RES. 169(1-2):17-22,1986"
+32534-81-9,EPA3,0,-1,,Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+612-22-6,CCRIS,0,-1,,CCc1ccccc1[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+2912-62-1,CCRIS,1,-1,,ClC(C(=O)Cl)c1ccccc1,"OHKUBO,T, GOTO,S, ENDO,O, HAYASHI,T, WATANABE,E AND ENDO,H,MUTAGENICITY OF CHLORINATED AROMATIC HYDROCARBONS CONTAINING OXYGEN, KANKYOKAGAKU 6(4):533-540, 1996"
+1197-55-3,EPA1,1,-1,,Nc1ccc(CC(=O)O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13889-92-4,VITIC,1,-1,,CCCSC(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4245-76-5,GENETOX,1,-1,,CNC(=N)N[N+](=O)[O-],"PROC NATL ACAD SCI USA 72:5135-5139,1975"
+1934-20-9,EPA1,0,-1,"DR0034249",Oc1ccc2cc(ccc2c1N=Nc3ccccc3)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24279-91-2,CCRIS,1,-1,"CARBOQUON",COC(COC(=O)N)C1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)C,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+128753-95-7,CCRIS,1,-1,,COCC12OOC1(C)c3ccccc3O2,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
+126420-93-7,CCRIS,1,-1,,Brc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
+110-88-3,VITIC,0,-1,"TRIOXANE",C1OCOCO1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7085-55-4,CCRIS,0,-1,,CC1OC(OCC2OC(OC3=C(Oc4cc(OCCO)cc(O)c4C3=O)c5ccc(OCCO)c(OCCO)c5)C(O)C(O)C2O)C(O)C(O)C1O,"MARZIN,D, VO PHI,H, OLIVIER,P AND SAUZIERES,J, STUDY OF MUTAGENICACTIVITY OF TROXERUTIN, A FLAVONOID DERIVATIVE, TOXICOL. LETT. 35(2-3):297-305,1987"
+63018-94-0,EPA1,1,-1,,Cc1ccc2c(C)c3ccccc3c(C)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14346-19-1,CCRIS,1,-1,,Nc1snc2ccc(cc12)[N+](=O)[O-],"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+81407-76-3,CCRIS,1,-1,,C\C=C\C1=CC(=O)C23CC2C(C)(C)OC3(O)C1=O,"STADLER,M, ANKE,H AND STERNER,O, METABOLITES WITH NEMATICIDAL ANDANTIMICROBIAL ACTIVITIES FROM THE ASCOMYCETE LACHNUM PAPYRACEUM (KARST.) KARST.V. PRODUCTION, ISOLATION AND BIOLOGICAL ACTIVITIES OF BROMINE-CONTAININGMYCORRHIZIN AND LACHNUMON DERIVATIVES AND FOUR ADDITIONAL NEW BIOACTIVEMETABOLITES, J. ANTIBIOT. 48(2):149-153, 1995"
+NOCAS_M470,EPA1,0,-1,,FC(F)(F)[C@H](Cl)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112-24-3,VITIC,1,-1,"TRIENTINE,TRIENTHCL",NCCNCCNCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+60-11-7,VITIC,1,-1,"DIMEAMINO",CN(C)c1ccc(cc1)N=Nc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5786-21-0,CCRIS,0,-1,"CLOZAPINE",CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
+NOCAS_M288,EPA1,1,-1,,C=CCCCC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109-76-2,VITIC,0,-1,"DIAMPRO13",NCCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+62690-96-4,CCRIS,1,-1,,C1CC=C2C(C1)CCc3ccccc23,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
+616-72-8,EPA1,1,-1,,Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+612-12-4,EPA1,0,-1,,ClCc1ccccc1CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111380-10-0,CCRIS,0,-1,,Cn1cnc(c1c2ccccc2)[N+](=O)[O-],"EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988"
+4612-63-9,CCRIS,0,-1,,Cc1cc2Cc3ccccc3c2cc1C,"LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985"
+2508-20-5,EPA1,1,-1,,O=Nc1ccc2c(Cc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4947-27-7,EPA1,1,-1,,Cc1ccc2C(=O)c3ccccc3C(=O)c2c1Nc4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101-80-4,VITIC,1,-1,,Nc1ccc(Oc2ccc(N)cc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+81-25-4,CCRIS,1,1,,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,"WATABE,J AND BERNSTEIN,H, THE MUTAGENICITY OF BILE ACIDS USING AFLUCTUATION TEST, MUTAT. RES. 158(1-2):45-51, 1985"
+13107-39-6,EPA3,1,-1,,Cc1ccc(cc1)[C@@H]2CO2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+81-63-0,EPA1,1,-1,,Oc1c2C(=N)CCC(=N)c2c(O)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6385-62-2,CCRIS,0,-1,"DIQUAT,DIQUADIBR",C1C[n+]2ccccc2c3cccc[n+]13,"WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTATION AMONG FOUR STRAINS, SALMONELLA TYPHIMURIUM TA102 AND TA2638, ANDESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY II, MUTAT.RES. 412(1):17-31, 1998"
+59-67-6,EPA1,0,-1,"BETAINNIC,DR9509392,CUNICOTIN,HISTAMNIC,LINICOTIN,NICOTALDE,NICOTINBI,NICOTINMG,NICOTINOL,NICOTINZN,NICOTINAT,NICOTOLNI,NICOTINNA",OC(=O)c1cccnc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2303-16-4,EPA1,1,-1,,CC(C)N(C(C)C)C(=O)SC\C(=C\Cl)\Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+37571-88-3,GENETOX,1,-1,,OC1C(O)c2cc3ccccc3c4ccc5cccc1c5c24,"MUTAT RES 168:69-240,1986"
+115453-71-9,CCRIS,1,-1,,NC(CS\C=C\Cl)C(=O)O,"VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FORMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988"
+37574-48-4,GENETOX,1,-1,,Oc1cc2cc3ccccc3c4ccc5cccc1c5c24,"MUTAT RES 168:69-240,1986"
+1445-69-8,EPA1,0,-1,,O=C1NNC(=O)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17024-18-9,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(ccc3ccccc23)c1,"WATANABE,T, TAKASHIMA,M, KASAI,T AND HIRAYAMA,T, COMPARISON OF THEMUTATIONAL SPECIFICITY INDUCED BY ENVIRONMENTAL GENOTOXIN NITRATED POLYCYCLICAROMATIC HYDROCARBONS IN SALMONELLA TYPHIMURIUM HIS GENES, MUTAT. RES.394(1-3):103-112, 1997"
+548-42-5,EPA1,1,-1,,CN1CC(=C[C@@H]2[C@H]1Cc3c[nH]c4cccc2c34)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99520-58-8,EPA1,1,-1,,Oc1ccc2c3ccc4ccc5cccc6cc(c2c1)c3c4c56,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51868-46-3,CCRIS,1,-1,,COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CC=C)CC=C,"UMBUZEIRO,GDA FREEMAN,HS WARREN,SH PALMA DE OLIVEIRA,D TEARO,YWATANABE,T AND CLAXTON,LD, THE CONTRIBUTION OF AZO DYES TO THE MUTAGENICACTIVITY OF THE CRISTAIS RIVER, CHEMOSPHERE 60(1):55-64, 2005"
+92-84-2,VITIC,0,-1,"PHENOTHIA",N1c2ccccc2Sc3ccccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+193-54-4,CCRIS,1,-1,,C1=Cc2ccc3c4ccccc4c5ccc1c2c35,"OTERO-LOBATO,MJ JENNESKENS,LW SEINEN,W,  CYCLOPENTA[CD]FLUORANTHENEAND ITS PRECURSORS IN COMBUSTION  EXHAUSTS: A SURVEY OF THEIR BACTERIALMUTAGENIC ACTIVITY,  ENVIRON. MOL. MUTAGEN. 44(4):304-312, 2004"
+53693-66-6,EPA1,1,-1,,CCN(CC)c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)N(CC)CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+224-42-0,EPA1,1,-1,,c1ccc2c(c1)ccc3nc4ccc5ccccc5c4cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+586-78-7,EPA1,1,-1,,[O-][N+](=O)c1ccc(Br)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107-06-2,VITIC,1,-1,"DR9800739",ClCCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+17070-45-0,EPA1,1,-1,"ICR-191",COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+43218-55-9,EPA3,1,-1,,CCN(CC)CCn1nc2ccc(C)c3c4ccc(Cl)cc4Sc1c23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+86640-16-6,CCRIS,1,-1,,COc1cc2nc3ccccc3c(O)c2cc1OC,"TANAKA,M, CSURI,K, MUCSI,I, MOLNAR,J, GALY,JP AND BARBE,J,MUTAGENICITY OF SYNTHETIC ACRIDINONES AND THIOACRIDINES IN DIRECT AMESSALMONELLA MUTAGENICITY ASSAY, HETEROCYCL. COMMUN. 2(5):463-467, 1996"
+215226-71-4,CCRIS,1,-1,,C\C(=C(\Cl)/C(=O)O)\C=O,"FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998"
+103-76-4,EPA1,0,-1,,OCCN1CCNCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+316-14-3,EPA1,1,-1,,Cc1cc2ccccc2c3cc4ccccc4cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+52748-34-2,CCRIS,0,-1,,O=CC1C=COC=C1,"STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE AND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996"
+758-17-8,EPA1,0,-1,,CN(N)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+619-80-7,EPA3,1,-1,,NC(=O)c1ccc(cc1)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+107-92-6,VITIC,0,-1,"BUTYRATE,JM-223,JM-229,JM-260,POLYVACCR",CCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+68-26-8,EPA3,1,-1,,C\C(=C\CO)\C=C/C=C(/C)\C=C/C1=C(C)CCCC1(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+2611-82-7,EPA1,0,-1,"NEWCOCCIN",Oc1ccc2cc(cc(c2c1N=Nc3ccc(c4ccccc34)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+61166-04-9,EPA1,1,-1,,Cn1c2ccccc2c3cc(N)ccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+123-77-3,VITIC,1,-1,"DR9604115",NC(=O)N=NC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+594-72-9,VITIC,1,-1,,CC(Cl)(Cl)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1955-45-9,VITIC,1,-1,,CC1(C)COC1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+59-30-3,EPA1,0,-1,"FOLATENA,FOLATE",Nc1nc(O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97-02-9,VITIC,1,-1,,Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+112-57-2,VITIC,1,-1,"COLESTIPO,COLESTHCL",NCCNCCNCCNCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+97284-34-9,CCRIS,0,-1,,Oc1ncc2ccc3cccc4ccc1c2c34,"TANGA,MJ, MIAO,RM AND REIST,EJ, BACTERIAL MUTAGENICITY ANDCARCINOGENIC POTENTIAL OF SOME AZAPYRENE DERIVATIVES, MUTAT. RES. 172(1):11-17,1986"
+4648-33-3,EPA1,1,-1,,COc1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+131862-21-0,CCRIS,1,-1,,CN(C)CCNC(=O)c1cccn2cc(nc12)c3ccccc3,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
+72273-04-2,EPA1,1,-1,,C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)OC(=O)COc5ccc(cc5)N(CCCl)CCCl)[C@@H]1CCC(=O)N2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+81-07-2,VITIC,0,-1,"SACCHARIN,SACCHANH4,SACCHARCA,SACCHARIK,SACCHARNA",O=C1NS(=O)(=O)c2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4426-50-0,EPA3,1,-1,,C[C@H]1CCOS(=O)(=O)O1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+146795-38-2,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccc(Cl)cc2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+NOCAS_M491,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)CCCCC(=O)OC[C@H](CC)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51576-10-4,CCRIS,0,-1,,CC(=O)OC12CCC3[C@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=C)C2,"PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) AND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986"
+613-65-0,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccc3ccccc3c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3031-73-0,CCRIS,1,-1,,COO,"BALL,JC, YOUNG,WC, WALLINGTON,TJ AND JAPAR,SM, MUTAGENIC PROPERTIES OFA SERIES OF ALKYL HYDROPEROXIDES, ENVIRON. SCI. TECHNOL. 26(2):397-399,1992"
+NOCAS_M317,EPA1,0,-1,,N[C@@H](CSCc1ccccc1)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+9006-42-2,CCRIS,0,-1,,SC(=N\C=C\N=C(S)S)S,"SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985"
+88266-67-5,EPA1,1,-1,,C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCN(C)CCC(N(C)c7ccc(OCc8ccccc8)c(OCc9ccccc9)c7)N(C)c%10ccc(OCc%11ccccc%11)c(OCc%12ccccc%12)c%10,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24325-70-0,EPA1,1,-1,,Cc1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+59820-43-8,EPA2,1,-1,,OCCN(CCO)c1ccc(cc1O)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+69657-88-1,EPA3,1,-1,,CN(C)c1ccc(N(C)C)c2C(=O)c3c(O)ccc(O)c3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+138805-31-9,CCRIS,0,-1,,CC(=O)Nc1cc(ccc1C)N=Nc2ccc(C)c(NC(=O)C)c2,"SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINITROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991"
+115781-41-4,CCRIS,0,-1,,Cn1c(NS(=O)(=O)O)nc2c3nc(CO)cnc3ccc12,"TURESKY,RJ, AESCHBACHER,HU, WUERZNER,HP, SKIPPER,PL ANDTANNENEBAUM,SR, MAJOR ROUTES OF METABOLISM OF THE FOOD-BORNE CARCINOGEN2-AMINO-3,8-DIMETHYLIMIDAZO [4,5-F]QUINOXALINE IN THE RAT CARCINOGENESIS9(6):1043-1048, 1988"
+16423-19-1,CCRIS,0,-1,,CC1CCCC2(C)CCCCC12O,"DIONIGI,CP, LAWLOR,TE, MCFARLAND,JE AND JOHNSEN,PB, EVALUATION OFGEOSMIN AND 2-METHYLISOBORNEOL ON THE HISTIDINE DEPENDENCE OF TA98 AND TA100SALMONELLA TYPHIMURIUM TESTER STRAINS, WATER RES. 27(11):1615-1618,1993"
+6041-94-7,EPA3,1,-1,,Oc1c(cc2ccccc2c1N=Nc3cc(Cl)ccc3Cl)C(=O)Nc4ccccc4,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+23045-12-7,EPA1,1,-1,,Cc1ccc2nc3ccccc3c(N)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+146177-63-1,CCRIS,0,-1,,Cn1c(N)nc2c1ccc3nc(c4ccccc4)c(nc23)c5ccccc5,"VIKSE,R, KNAPSTAD,A, KLUNGSOEYR,L AND GRIVAS,S, MUTAGENIC ACTIVITY OFTHE METHYL AND PHENYL DERIVATIVES OF THE FOOD MUTAGEN 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOXALINE (IQX) IN THE AMES TEST, MUTAT. RES. 298(3):207-214,1993"
+76-38-0,VITIC,0,-1,"METHOXYFL",COC(F)(F)C(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+97931-39-0,EPA1,1,-1,,[O-][N+](=O)c1c2CCc3cccc4ccc(c5ccccc15)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+298-12-4,CCRIS,1,-1,"GLYOXYLAT",OC(=O)C=O,"SAYATO,Y, NAKAMURO,K AND UENO,H, MUTAGENICITY OF PRODUCTS FORMED BYOZONATION OF NAPHTHORESORCINOL IN AQUEOUS SOLUTIONS, MUTAT. RES. 189(3):217-222,1987"
+14861-17-7,VITIC,1,-1,,Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1338-23-4,EPA3,0,-1,,CC(=O)CCOOCCC(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+519-73-3,EPA1,0,-1,,c1ccc(cc1)C(c2ccccc2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4097-22-7,EPA3,1,-1,,Nc1ncnc2c1ncn2[C@@H]3CC[C@H](CO)O3,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+72782-13-9,CCRIS,0,-1,,CN(Cc1ccc(cc1)C(=O)O)N=O,"SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986"
+18810-04-3,CCRIS,0,-1,,NC(CCCCNCC(N)C(=O)O)C(=O)O,"PINTAURO,SJ, PHILIPPSSIAN,G, FINOT,PA AND LEE,TC, LYSINOALANINE:ABSENCE OF MUTAGENIC RESPONSE IN THE SALMONELLA/MAMMALIAN-MICROSOME MUTAGENICITYASSAY, FOOD CHEM. TOXICOL. 23(8):763-765, 1985"
+96910-71-3,CCRIS,1,-1,,CC1(C)CC2C3(C)CC3(C=O)C(=CC2(O)C1)C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
+90-13-1,EPA1,1,-1,"CLNAPHTH1",Clc1cccc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+366-70-1,VITIC,0,-1,"PROCARBAZ,PROCARHCL",CNNCc1ccc(cc1)C(=O)NC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+59702-31-7,CCRIS,0,-1,"T-1982C",CCN1CCNC(=O)C1=O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+86-57-7,EPA2,1,-1,"DR9508017",[O-][N+](=O)c1cccc2ccccc12,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+555-68-0,EPA1,1,-1,"DR9806622",OC(=O)\C=C\c1cccc(c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+87812-99-5,CCRIS,1,-1,,[O-][N+](=O)c1cccc2oc3ccccc3c12,"WATANABE,T, KAJI,H, KASAI,T AND HIRAYAMA,T,MUTAGENICITY AND METABOLICACTIVATION OF NITRODIBENZOFURANS AND NITRODIBENZO-P-DIOXINS, HEN'IGENSEI SHIKEN2(4):226-233, 1993"
+58-55-9,EPA1,0,-1,"AMBUPHYLL,AMINOPHYL,AMIPHYHYD,THEOPCASA,CHOLTHEOP,THEOSODAN,THEOPHGLY,TPNAGLYCA,THEOSODSA,THEOCHOLI,THEOPHYLL,THEOPHEPH,THEOPIPRO,THEOPACNA,THEOPHYLN,THEOPHYOL,THEOPHLYS",CN1C(=O)N(C)c2[nH]cnc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+33685-60-8,CCRIS,0,-1,,[O-][N+](=O)c1c2ccccc2c(c3ccccc13)[N+](=O)[O-],"MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985"
+571-60-8,CCRIS,1,-1,,Oc1ccc(O)c2ccccc12,"HAKURA,A, TSUTSUI,Y, MOCHIDA,H, SUGIHARA,Y, MIKAMI,T AND SAGAMI,F,MUTAGENICITY OF DIHYDROXYBENZENES AND DIHYDROXYNAPHTHALENES FOR AMES SALMONELLATESTER STRAINS, MUTAT. RES. 371(3-4):293-299, 1996"
+62-73-7,VITIC,1,-1,"DICHLORVO,DICHLORCA",COP(=O)(OC)OC=C(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+121-54-0,VITIC,0,-1,"BENZETHON,USNATEBEN",CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+191-26-4,EPA1,1,-1,,c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+142184-78-9,CCRIS,0,-1,,O1C2C3OC3c4ncccc4C12,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
+94-13-3,VITIC,0,-1,"PROPYLPAR,PROPARANA",CCCOC(=O)c1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+50700-49-7,EPA1,0,-1,"ACIMIDOQU",CC(=O)N=C1C=CC(=O)C=C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+811-97-2,EPA1,0,-1,"NORFLURAN",FCC(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+116-71-2,EPA3,1,-1,,O=C1c2ccccc2c3ccc4c5ccc6c7ccccc7C(=O)c8ccc(c9ccc1c3c49)c5c68,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+626-43-7,EPA1,0,-1,"DR9807258",Nc1cc(Cl)cc(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14098-44-3,EPA1,0,-1,,C1COCCOc2ccccc2OCCOCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+59282-34-7,CCRIS,0,-1,,COc1cc(c(O)c(c1)C(C)(C)C)[N+](=O)[O-],"KALUS,WH, MUENZNER,R AND FILBY,WG, ISOLATION AND CHARACTERIZATION OFSOME PRODUCTS OF THE BHA-NITRITE REACTION: EXAMINATION OF THEIR MUTAGENICITY,FOOD ADDIT. CONTAM. 7(2):223-233, 1990"
+31430-15-6,CCRIS,0,-1,"FLUBENDAZ",COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccc(F)cc3,"SINSHEIMER,JE, GIRI,AK, OSORIO,S, WISE,DS AND TOWNSEND,LB, COMPARATIVEMUTAGENICITY AND GENOTOXICITY OF THE ANTIPARASITIC DRUGS, MEBENDAZOLE,FLUBENDAZOLE AND FLUBENDAZOLE OXIME, PROG. CLIN. BIOL. RES. 340E(MUTAT.ENVIRON., PT.E):225-234, 1990"
+29752-43-0,CCRIS,0,-1,,COc1cc(O)c2C(=O)OC3(C)CC(O)C(O)C=C3c2c1,"SCHRADER,TJ CHERRY,W SOPER,K LANGLOIS,I AND VIJAY,HM, EXAMINATION OFALTERNARIA ALTERNATA MUTAGENICITY AND EFFECTS OF NITROSYLATION USING THE AMESSALMONELLA TEST, TERATOG., CARCINOG., MUTAGEN. 21(4):261-274, 2001"
+117661-13-9,CCRIS,0,-1,,[O-][N+]1=C2C=CC(=O)C=C2\C(=N/c3ccccc3)\C1(c4ccccc4)c5ccccc5,"DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000"
+125974-06-3,CCRIS,1,-1,,OC1OC(=O)C=C1CCl,"LALONDE,RT, COOK,GP, PERAKYLA,H AND DENCE,CW, EFFECT ON MUTAGENICITYOF THE STEPWISE REMOVAL OF HYDROXYL GROUP AND CHLORINE ATOMS FROM 3-CHLORO-4-(DICHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE: CARBON-13 NMR CHEMICAL SHIFTS ASDETERMINANTS OF MUTAGENICITY, CHEM. RES. TOXICOL. 4(1):35-40, 1991"
+173216-43-8,CCRIS,1,-1,,CC(CCN=N#N)c1ccccc1,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
+19315-64-1,EPA1,1,-1,"HOPHENACN",CCOc1ccc(cc1)N(O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56355-17-0,CCRIS,0,-1,"480156-S",CC(C(=O)O)c1ccc(Oc2nccs2)cc1,"WAKISAKA,Y AND SHINOURA,Y, MUTAGENICITY STUDY ON A NEW ANALGESIC ANDANTI-INFLAMMATORY SUBSTANCE, 2-[4-(2-THIAZOLYLOXY)PHENYL]PROPIONIC ACID(480156-S), IN BACTERIA, IYAKUHIN KENKYU 18(1):21-24, 1987"
+79-09-4,VITIC,0,-1,"CAPROPION,POLYACRVA,AMMONPROP,PROPIONIC,PROPIONAT,ZNPROPION",CCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+73747-10-1,CCRIS,0,-1,,CCOC(=O)c1ccc(cc1)N(O)C=O,"WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985"
+542-85-8,EPA1,0,-1,"ETISOTHIO",CCN=C=S,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+233-88-5,CCRIS,0,-1,,c1cnc2c(c1)ccc3cc[nH]c23,"FERLIN,MG, CHIARELOTTO,G, BACCICHETTI,F, CARLASSARE,F, TONIOLO,L ANDBORDIN,F, 2-SUBSTITUTED 1H-PYRROLO[3,2-H]QUINOLINE DERIVATIVES: SYNTHESIS ANDASPECTS OF THEIR BIOLOGICAL ACTIVITY, FARMACO 47(12):1513-1528, 1992"
+NOCAS_M277,EPA1,1,-1,,OO[C@@H]1CCCc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+513-31-5,EPA1,1,-1,,BrCC(=C)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50-35-1,CCRIS,0,-1,"DR9608621",O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,"ASHBY,J, TINWELL,H, CALLANDER,RD, KIMBER,I, CLAY,P, GALLOWAY,SM,HILL,RB, GREENWOOD,SK, GAULDEN,ME, FERGUSON,MJ, VOGEL,E, NIVARD,M, PARRY,JM ANDWILLIAMSON,J, THALIDOMIDE: LACK OF MUTAGENIC ACTIVITY ACROSS PHYLA AND GENETICENDPOINTS, MUTAT. RES. 396(1-2):45-64, 1997"
+552-16-9,CCRIS,1,-1,"DR9802145",OC(=O)c1ccccc1[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+452-86-8,VITIC,0,-1,"DR9509347",Cc1ccc(O)c(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+26761-40-0,VITIC,0,-1,,CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+145-39-1,EPA1,0,-1,,Cc1c(C)c(c(c(c1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-42-9,VITIC,0,-1,,Nc1cccc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+139953-97-2,CCRIS,1,-1,,CC\C=C\C=C\C=C\C=C\C=C\OCC(C)O,"VERTEGAAL,LBJ, VOOGD,CE, MOHN,GR AND VAN DER GEN,A, FURTHER STUDIES ONTHE MUTAGENIC ACTIVITY OF FECAPENTAENE-12 ANALOGS AND CONCLUSIONS ABOUT THEIRMOLECULAR MODE OF ACTION, MUTAT. RES. 281(2):93-98, 1992"
+23246-96-0,EPA3,1,-1,,C\C=C/1\CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@@H]23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+116-83-6,EPA3,1,-1,,COc1ccc(N)c2C(=O)c3ccccc3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+101-59-7,CCRIS,1,-1,,Nc1ccc(Sc2ccc(cc2)[N+](=O)[O-])cc1,"JUNEJA,TR, KAUR,B AND GUPTA,RL, MUTAGENICITY OF 4-NITRODIPHENYLTHIOETHER- DERIVED PRODUCTS AND THEIR POTENTIAL METABOLITES, MUTAT. RES.263(1):13-19, 1991"
+21794-55-8,EPA1,1,-1,"DAUNORUBN",COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O)c4c(O)c3C(=O)c12)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4648-54-8,CCRIS,1,-1,,C[Si](C)(C)N=N#N,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
+20930-10-3,EPA1,1,-1,,CC#CC(OC(=O)NC1CCCCC1)(c2ccccc2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+603-35-0,VITIC,0,-1,"SKF-40738",c1ccc(cc1)P(c2ccccc2)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+10335-79-2,EPA3,1,-1,,ONC(=O)c1ccc2ccccc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+63655-40-3,EPA1,1,-1,,Nc1nc2cc(ccc2[nH]1)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+128753-83-3,CCRIS,1,-1,,CC12OOC1Oc3ccccc23,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
+15950-66-0,VITIC,0,-1,,Oc1ccc(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+481-74-3,EPA1,1,-1,"CHRYSOPHA",Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+150445-97-9,CCRIS,0,-1,,[O-][N+](=O)c1cccc(CO\N=C\c2nc3cc(ccc3n2Cc4ccc(Cl)cc4)[N+](=O)[O-])c1,"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
+112380-30-0,CCRIS,1,-1,,CCCCN(N=O)\C(=N\O)\C=O,"SUZUKI,E, OSABE,M, MOCHIZUKI,M, WAKABAYASHI,Y AND OKADA,M,CHARACTERIZATION OF DIRECTLY ACTING MUTAGENS PRODUCED FROMN-NITROSO-N-(FORMYLMETHYL)ALKYLAMINES. THEIR POSSIBLE INVOLVEMENT IN THECARCINOGENESIS OF N-NITROSAMINES HAVING A 2-HYDROXYETHYL GROUP,CHEM. PHARM.BULL. 35(10):4022-4030, 1987"
+100-15-2,VITIC,1,-1,,CNc1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M17,EPA1,1,-1,,C(CC[C@H]1CO1)C[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+590-86-3,EPA1,0,-1,,CC(C)CC=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+132832-27-0,CCRIS,1,-1,,OC1C2OC2c3c(ccc4c5ccccc5c6ccccc6c34)C1O,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
+60516-11-2,CCRIS,1,-1,,CC(=O)Nc1ccc(Nc2ccc(cc2)[N+](=O)[O-])cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, MUTAGENICITY OF THE ANTISCHISTOSOMALAGENT AMOSCANATE AND ITS HYDROLYTIC AND RELATED PARA SUBSTITUTED4-NITRODIPHENYLAMINE PRODUCTS, MED. SCI. RES. 20(10):365-368, 1992"
+67-63-0,VITIC,0,-1,"PROPANOL2",CC(C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+74-87-3,VITIC,1,-1,,CCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+461-72-3,EPA1,0,-1,"HYDANTOIN",O=C1CNC(=O)N1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+81-61-8,EPA1,1,-1,"QUINALIZA",Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M257,EPA1,1,-1,,COC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98982-99-1,CCRIS,0,-1,,COc1ccc(CN(CC[N+](C)(C)[O-])c2ccccn2)cc1,"HANSEN,EB, CERNIGLIA,CE, KORFMACHER,WA, MILLER,DW AND HEFLICH,RH,MICROBIAL TRANSFORMATION OF THE ANTIHISTAMINE PYRILAMINE MALEATE. FORMATION OFPOTENTIAL MAMMALIAN METABOLITES, DRUG METAB. DISPOS. 15(1):97:106,1987"
+27758-60-7,EPA1,1,-1,,Cc1ccc(cc1)N(N)c2ccc(C)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+168010-55-7,CCRIS,1,-1,,Cc1cc(cc(C)n1)c2cc3N(C4CC4)C5=CC(=O)NC(=O)N5c3cc2F,"ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC"
+79-11-8,VITIC,0,-1,"CLACETATE",OC(=O)CCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+51483-39-7,EPA1,1,-1,,ClCC(Br)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+117467-28-4,CCRIS,0,-1,,CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)\C=C\c3scnc3C)\c4csc(N)n4,"SHINDO,Y, HAYASHI,H, ANDO,M AND TATEBAYASHI,T, MUTAGENICITY STUDY OFTHE NEW CEPHALOSPORIN ANTIBIOTIC CEFDITOREN PIVOXIL, ARZNEIM.-FORSCH.46(8):815-821, 1996"
+145438-97-7,EPA1,1,-1,,CN(N=O)C(=O)c1c(ncn1C)N(C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+203-33-8,EPA1,1,-1,,c1ccc2c(c1)c3cccc4cc5ccccc5c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+146795-31-5,CCRIS,1,-1,,Cc1ccccc1NC(=O)c2csc(c2)[N+](=O)[O-],"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+62-55-5,VITIC,0,-1,"TIOACETAM",CC(=N)S,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+148193-33-3,EPA1,1,-1,,COc1nsc2cc(N)ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88-75-5,VITIC,0,-1,"NITROPHOO",Oc1ccccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+103139-94-2,EPA1,1,-1,,Cc1cnc2c(C)cc3c(nc(N)n3C)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4309-66-4,EPA1,1,-1,,Nc1ccc(\C=C\c2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24684-42-2,EPA3,1,-1,,Cc1cc2CCC(=O)c2c3ccc4ccccc4c13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+120014-85-9,CCRIS,1,-1,,OC1CCCc2c1cc3ccc4ccc(c5ccc2c3c45)[N+](=O)[O-],"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
+2984-50-1,CCRIS,0,-1,,CCCCCCC1CO1,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+226-36-8,EPA1,1,-1,,c1ccc2c(c1)ccc3nc4c(ccc5ccccc45)cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+563-41-7,VITIC,0,-1,"SEMICARBA",NNC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+129134-96-9,CCRIS,1,-1,,CC1CC2C(Cc3cn(C4CCCC4)c5cccc2c35)N(C)C1,"GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992"
+135086-97-4,CCRIS,1,-1,,Nn1nnc2c3ccccc3nc2c1O,"LOPEZ-DE-CERAIN,A, GARCIA,E AND GULLON,A, INFLUENCE OF THE TRIAZINERING ON THE MUTAGENICITY OF TRIAZINOINDOLES AND SOME CONGENERS, MUTAGENESIS7(1):37-39, 1992"
+138245-74-6,CCRIS,1,-1,,OCC(O)C(O)C(O)C(O)CN=N#N,"JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIMILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991"
+59-87-0,EPA2,1,-1,,NC(=O)N\N=C\c1oc(cc1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+139953-79-0,CCRIS,0,-1,,C1N(\N=C\c2ccc(Oc3ccccc3)cc2)N=Nc4c1[nH]c5ccccc45,"GARCIA,E, LOPEZ-DE-CERAIN,A, MARTINEZ-MERINO,V AND MONGE,A,QUANTITATIVE STRUCTURE-MUTAGENIC ACTIVITY RELATIONSHIPS OF TRIAZINOINDOLEDERIVATIVES, MUTAT. RES. 268(1):1-9, 1992 & GARCIA,E, LOPEZ-DE-CERAIN,A,GULLON,A, ARRARAS,JA AND MONGE,A, BACTERIAL MUTAGENIC EVALUATION OF A SERIES OF4'-SUBSTITUTED DERIVATIVES OF3-BENZYLIDENAMINO-5H-1,2,3-TRIAZIN[5,4-B]INDOL-4-ONE, MUTAGENESIS 7(1):31-35,1992"
+108618-28-6,EPA1,1,-1,,Nc1ccc(\C=C\c2cccc(c2)C#N)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106063-42-7,EPA1,1,-1,,COc1cc(O)ccc1Nc2c3ccccc3nc4ccccc24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+71382-46-2,CCRIS,1,-1,,Cc1c2C3NC3c4ccccc4c2c(C)c5ccccc15,"GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994"
+91-64-5,VITIC,1,-1,"CUMARIN",O=C1Oc2ccccc2C=C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+23590-58-1,CCRIS,0,-1,,Clc1nncc2ncccc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+50285-71-7,EPA1,1,-1,,CCN(N=O)C(=O)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+40580-89-0,EPA2,1,-1,,O=NN1CCCCCCCCCCCC1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+97629-28-2,CCRIS,1,-1,,Cc1c(C)c(N)c(cc1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
+62783-50-0,CCRIS,0,-1,,CN(Cc1ccc(C)cc1)N=O,"SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986"
+82414-02-6,CCRIS,1,-1,,Cc1ccc(cc1N=O)[N+](=O)[O-],"COUCH,DB, ABERNETHY,DJ AND ALLEN,PF, THE EFFECT OF BIOTRANSFORMATIONOF 2,4-DINITROTOLUENE ON ITS MUTAGENIC POTENTIAL, MUTAGENESIS 2(6):415-418,1987"
+87-62-7,EPA3,1,-1,"DR0006218",Cc1cccc(C)c1N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+99-52-5,VITIC,1,-1,,Cc1cc(ccc1N)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+42017-89-0,EPA1,0,-1,"PROCETOFE",CC(C)(Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2687-41-4,EPA1,1,-1,,CC(=O)Nc1ccc(Oc2ccc(N)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+100-63-0,VITIC,1,-1,"PHENYLHYD,PHHYDRHCL",NNc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1210-35-1,EPA1,0,-1,,O=C1c2ccccc2CCc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75-64-9,VITIC,0,-1,,CC(C)(C)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+108-31-6,VITIC,0,-1,"MALEICANH,MVE-4,PVM-MA,WSP-2",O=C1OC(=O)C=C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+96918-24-0,EPA1,1,-1,,o1ccc2c1cc3ccc4cccc5ccc2c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+611-32-5,VITIC,1,-1,,Cc1cccc2cccnc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+137-89-3,EPA3,0,-1,,CCCC[C@H](CC)COC(=O)c1cccc(c1)C(=O)OC[C@@H](CC)CCCC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+79526-11-7,CCRIS,1,-1,,C1OC1Oc2ccccc2,"PARK,KK, KIM,HW, PARK,MK AND AHN,YH, CARCINOGENICITY OF PHENYL VINYLETHER AND ITS EPOXIDE, ENVIRON. MUTAGENS CARCINOG. 17(2):109-119,1997"
+1948-33-0,VITIC,0,-1,"TENOXTBHQ",CC(C)(C)c1cc(O)ccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7224-61-5,CCRIS,0,-1,,COc1cc2c(CC3c4c(CC[N+]3(C)C)cc(OC)c(O)c24)cc1O,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
+108670-78-6,CCRIS,1,-1,,CC\C=C\C=C\C=C\C=C\OCC(O)CO,"GOVINDAN,SV, KINGSTON,DGI, GUNATILAKA,AAL, VAN TASSELL,RL, WILKINS,TD,DE WIT,PP, VAN DER STEEG,M AND VAN DER GEN,A, SYNTHESIS AND BIOLOGICAL ACTIVITYOF ANALOGS OF FECAPENTAENE-12, J. NAT. PROD. 50(1):75-83, 1987"
+105361-86-2,EPA1,1,-1,,O=Nc1cccc(c1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+68268-11-1,CCRIS,1,-1,,CCN(C(=O)CCCl)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+145679-85-2,CCRIS,1,-1,,Cc1cc2CCCc2c3ccc4C(O)C(O)C5OC5c4c13,"PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOGENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993"
+479-92-5,EPA1,0,-1,"PROPYPHEN",CC(C)C1=C(C)N(C)N(C1=O)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+150-60-7,EPA1,1,-1,,C(SSCc1ccccc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+135-49-9,EPA1,1,-1,"ACRIDINEY",Cc1cc2cc3cc(C)c(N)cc3nc2cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88598-56-5,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3cc4CCCCc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60784-46-5,EPA1,1,-1,"ELMUSTINE",OCCNC(=O)N(CCCl)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+18137-96-7,CCRIS,0,-1,,[CH2-][N+](=O)[O-],"DAYAL,R, GESCHER,A, HARPUR,ES, PRATT,I AND CHIPMAN,JK, COMPARISON OFTHE HEPATOTOXICITY IN MICE AND THE MUTAGENICITY OF THREE NITROALKANES, FUNDAM.APPL. TOXICOL. 13(2):341-348, 1989"
+5042-54-6,EPA1,1,-1,,Cc1cc(N=Nc2ccccc2)c(N)cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+125-31-5,VITIC,0,-1,,Cc1cc(c(C)cc1O)C2(OS(=O)(=O)c3ccccc23)c4cc(C)c(O)cc4C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2080-32-2,EPA1,0,-1,,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+65-61-2,EPA1,1,-1,"ACRORANGE",CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+117-05-5,EPA1,1,-1,,Clc1cccc2C(=O)c3c(NC(=O)c4ccccc4)cccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+69322-61-8,CCRIS,0,-1,,OC(=O)C1CC=C(OP2(NP(NP(N2)(Oc3ccc(cc3)C(=O)O)Oc4ccc(cc4)C(=O)O)(Oc5ccc(cc5)C(=O)O)Oc6ccc(cc6)C(=O)O)Oc7ccc(cc7)C(=O)O)C=C1,"ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992"
+9014-90-8,CCRIS,0,-1,,CCCCCCCCCc1ccccc1C(CO)OS(=O)(=O)O,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
+842-19-3,EPA1,0,-1,,Oc1ccc2cc(cc(c2c1)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75-47-8,VITIC,1,-1,"IODOFORM",IC(I)I,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+74-97-5,VITIC,1,-1,,ClCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2784-27-2,CCRIS,0,-1,"HOPHENYTO",Oc1ccc(cc1)C2(NC(=O)NC2=O)c3ccccc3,"LEONARD,A, DE MEESTER,C, FABRY,L, DE SAINT-GEORGES,L AND DUMONT,P,LACK OF MUTAGENICITY OF DIPHENYLHYDANTOIN IN IN VITRO SHORT-TERM TESTS, MUTAT.RES. 137(2-3):79-88, 1984"
+91991-22-9,CCRIS,0,-1,,CCCCC(=O)Nc1snc2ccc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+36840-85-4,EPA1,0,-1,,C=CC(=O)OCCCCCOC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+316-42-7,EPA1,0,-1,,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+120-37-6,VITIC,1,-1,,CCNc1cc(O)ccc1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+70644-19-8,EPA1,1,-1,,Cc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+120-72-9,EPA1,0,-1,"INDOLE",c1ccc2[nH]ccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+150-78-7,VITIC,0,-1,,COc1ccc(OC)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M256,EPA1,1,-1,,O=NN1CCC[C@@H]1c2cccnc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111-87-5,CCRIS,0,-1,"OCTANOL",CCCCCCCCO,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION  CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING  CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF  THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL),1997"
+3209-22-1,CCRIS,0,-1,,[O-][N+](=O)c1cccc(Cl)c1Cl,"HAWORTH,S, LAWLOR,T MORTELMANS,K, SPECK,W AND ZEIGER,E, SALMONELLAMUTAGENICITY TEST RESULTS FOR 250 CHEMICALS, ENVIRON. MUTAGEN. 5(SUPPL. 1):3-142, 1983"
+3675-13-6,CCRIS,1,-1,,O=C\C=C\C=O,"PETERSON,LA NARUKO,KC AND PREDECKI,DP, A REACTIVE METABOLITE OF FURAN,CIS-2-BUTENE-1,4-DIAL, IS MUTAGENIC IN THE AMES ASSAY, CHEM. RES. TOXICOL.13(7):531-534, 2000"
+95-54-5,VITIC,1,-1,"NSC170895,PHENYLENO",Nc1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+52171-92-3,EPA3,1,-1,,Cc1cccc2c1cc(C)c3c4ccccc4ccc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+132742-05-3,CCRIS,0,-1,,[O-][N+](=O)c1c2CCC=Cc2c3ccc4cccc5ccc1c3c45,"FU,PP, JUNG,H, VON TUNGELN,LS AND HEFLICH,RH, MUTAGENICITY OFMONONITRODIHYDROBENZO[A]PYRENES, MUTAT. RES. 245(4):277-285, 1990"
+21626-89-1,EPA1,0,-1,"DIFTALONE",O=C1N2Cc3ccccc3C(=O)N2Cc4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+38178-41-5,EPA1,1,-1,,[O-][N+](=O)c1ccc2Oc3ccccc3Oc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1072-43-1,CCRIS,0,-1,,CC1CS1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y88"
+36050-09-6,CCRIS,1,-1,,NC(=O)c1csc(c1)[N+](=O)[O-],"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+66-71-7,VITIC,0,-1,"PHENANTHR",c1cnc2c(c1)ccc3cccnc23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+16683-64-0,EPA1,1,-1,,C1=Cc2c3cc4ccccc4cc3cc5cccc1c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107-01-7,CCRIS,0,-1,,C\C=C\C,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+59901-91-6,EPA3,1,-1,,O[C@H]([C@@H]1CO1)c2ccc3OCOc3c2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+93673-31-5,CCRIS,1,-1,,O1C2C1c3c4ccc5ccccc5c4cc6cccc2c36,"BARTCZAK,AW, SANGAIAH,R, BALL,LM, WARREN,SH AND GOLD,A, SYNTHESIS ANDBACTERIAL MUTAGENICITY OF THE CYCLOPENTA OXIDES OF THE FOUR CYCLOPENTA-FUSEDISOMERS OF BENZANTHRACENE, MUTAGENESIS 2(2):101-105, 1987"
+24367-94-0,EPA1,0,-1,,CC(=O)Nc1ccc(Cc2ccc(N)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14088-71-2,EPA1,0,-1,"PROCLONOL",OC(C1CC1)(c2ccc(Cl)cc2)c3ccc(Cl)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+30747-87-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2snc(Cl)c2c1,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+94223-88-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2nc3c(cc2c1)c4cccc5cccc3c45,"RAY,JK AND KAR,GK, ASSESSMENT OF THE MUTAGENIC ACTIVITY OF SOMEACENAPHTHO(1,2-B)QUINOLINES, CANCER LETT. 71(1-3):1-3, 1993"
+90-44-8,EPA1,1,-1,"DR0032419",O=C1c2ccccc2Cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5131-60-2,VITIC,1,-1,,Nc1ccc(Cl)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+372-48-5,EPA1,1,-1,,Fc1ccccn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+577-33-3,EPA1,1,-1,"ANTHRAROB",Oc1ccc2c(O)c3ccccc3cc2c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3070-86-8,EPA1,0,-1,,CC(=O)Nc1ccc(Oc2ccc(NC(=O)C)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+137-05-3,VITIC,1,-1,"MECRYLATE",COC(=O)C(=C)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+52671-42-8,EPA1,1,-1,,O=Nc1ccc(Oc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98-95-3,VITIC,0,-1,"NITROBEN",[O-][N+](=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+463-58-1,EPA3,1,-1,"COS",O=C=S,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+142628-08-8,CCRIS,1,-1,,NC(CSC(F)(F)C(Cl)Br)C(=O)O,"FINKELSTEIN,MB, VAMVAKAS,S, BITTNER,D AND ANDERS,MW,STRUCTURE-MUTAGENICITY AND STRUCTURE-CYTOTOXICITY STUDIES ON BROMINE-CONTAININGCYSTEINE S-CONJUGATES AND RELATED COMPOUNDS, CHEM. RES. TOXICOL. 7(2):157-163,1994"
+NOCAS_M492,EPA1,0,-1,,C[C@@H](O)CN(C[C@@H](C)O)C[C@@H](C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2449-49-2,CCRIS,0,-1,,CC(N(C)C)c1ccccc1,"TAKAHASHI,A AND ONO,H, MUTAGENICITY ASSESSMENT IN 44 EPOXY RESINHARDENERS IN SALMONELLA TYPHIMURIUM TESTER STRAINS, CHEM. EXPRESS 8(9):785-788,1993"
+NOCAS_M192,EPA1,1,-1,,COC[C@@H](O)Cn1cc(nc1Cl)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+159092-85-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(cc3cccc(c3c2c1)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+33804-48-7,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccc(cc2)N(C)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107673-67-6,CCRIS,1,-1,,[O-][N+](=O)C1=Cc2cccc3c4cc5ccccc5cc4cc1c23,"GOLDRING,JM, BALL,LM, SANGAIAH,R AND GOLD,A, MUTAGENIC ACTIVITY OFNITRO-SUBSTITUTED CYCLOPENTA-FUSED POLYCYCLIC AROMATIC HYDROCARBONS TOWARDSSALMONELLA TYPHIMURIUM, MUTAT. RES. 187(2):67-77, 1987"
+NOCAS_M479,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+26049-71-8,CCRIS,1,-1,,NNc1nc(cs1)c2ccc(N)cc2,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+17683-09-9,EPA1,1,-1,,Cc1ccc(NN=NCc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78113-36-7,CCRIS,0,-1,,CCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC(C(O)C(O)CO)C(NC(=O)C)C=O)C(=O)N)C(=O)O,"SHIMADA,H, HATTORI,C AND SATO,T, MUTAGENICITY STUDIES OF MUROCTASIN,ARZNEIM.-FORSCH. 38(7A):1031-1033, 1988"
+NOCAS_M91,EPA1,1,-1,,C[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+220042-15-9,CCRIS,1,-1,,OC1=C\C(=N/c2ccc(cc2)[N+](=O)[O-])\C(=O)C=C1c3nnc(NC(=O)c4ccccc4)s3,"HASSAN,MA, MASLAT,AO, ABUSSAUD,M, AHMED,IC AND ALKOFAHI,AS, SYNTHESISOF 2,5-DISUBSTITUTED-1,4-BENZOQUINONE DERIVATIVES AS POTENTIAL ANTIMICROBIAL ANDCYTOTOXIC AGENTS, ARCH. PHARM. 331(12):385-388, 1998"
+606-20-2,CCRIS,1,-1,,Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+13098-39-0,VITIC,0,-1,,FC(F)(F)C(=O)C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2164-17-2,VITIC,0,-1,"FLUOMETUR",CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+37350-58-6,CCRIS,0,-1,"METOPROLO,METOPRBES,METOPRFUM,METOPRSUC,METOPRTRT",COCCc1ccc(OCC(O)CNC(C)C)cc1,"OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983"
+26651-23-0,EPA1,1,-1,,OS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64371-62-6,CCRIS,1,-1,,CC1(CO1)c2ccc(cc2)c3ccccc3,"ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986"
+87-56-9,EPA1,1,-1,,OC(=O)\C(=C(/Cl)\C=O)\Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+142-62-1,EPA1,0,-1,"CAPROATE,CAPRYLANA,JM-299",CCCCCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+33857-26-0,VITIC,0,-1,,Clc1ccc2Oc3cc(Cl)ccc3Oc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+99-30-9,EPA2,1,-1,"DICHLORON",Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+50-34-0,VITIC,0,-1,"PROPANTBR,PROPANTHE",CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+84-54-8,EPA1,0,-1,"DR9607166",Cc1ccc2C(=O)c3ccccc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54818-87-0,EPA1,1,-1,,CC(=O)Nc1ccc(Sc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+92887-88-2,CCRIS,1,-1,,CN(CCC#N)c1ccc(cc1)N=Nc2ccc3ncsc3c2,"ASHBY,J, CALLANDER,RD, LEFEVRE,PA, PATON,D AND FISHWICK,B,MUTAGENICITY TO SALMONELLA OF THE MONOMETHYLAMINO AND N-CYANOETHYL ANALOGS OF 4-DIMETHYLAMINOAZOBENZENE (DAB) AND 6-DIMETHYLAMINOPHENYLAZOBENZTHIAZOLE (6BT),MUTAT. RES. 128(1):11-16, 1984"
+72-55-9,VITIC,0,-1,"DDE",ClC(=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+55792-21-7,EPA1,0,-1,"HEPTACAIN",CCCCCCCOc1ccccc1NC(=O)OCCN2CCCCC2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2923-68-4,CCRIS,0,-1,,OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl,"GODIN,CS, MYHR,BC, LAWLOR,TE, YOUNG,RR, MURLI,H AND CIFONE,MA,ASSESSMENT OF THE POTENTIAL GENOTOXICITY OF PERFLUORODECANOIC ACID ANDCHLOROTRIFLUOROETHYLENE TRIMER AND TETRAMER ACIDS, FUNDAM. APPL. TOXICOL.18(4):557-569, 1992"
+1229-55-6,EPA1,1,-1,,COc1ccccc1N=Nc2c(O)ccc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1707-31-9,CCRIS,1,-1,,ON(C=O)c1ccc2ccccc2c1,"WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988"
+1192-62-7,EPA1,1,-1,,CC(=O)c1occc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13360-63-9,VITIC,0,-1,,CCCCNCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13177-28-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2cccc3c4ccccc4c1c23,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
+5381-78-2,CCRIS,0,-1,,Cn1cnc2cc(ccc12)[N+](=O)[O-],"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
+86-26-0,EPA3,0,-1,,COc1ccccc1c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+108-83-8,VITIC,0,-1,,CC(C)CC(=O)CC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1774-66-9,CCRIS,0,-1,,Brc1ccc(\C=C\C(=O)c2ccccc2)cc1,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+1635-63-8,CCRIS,0,-1,,CNP1(NC)NP(NC)(NC)NP(NC)(NC)N1,"ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992"
+13024-49-2,EPA1,1,-1,,Nc1ccc(CCc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+79642-33-4,CCRIS,0,-1,,CCOC(=O)Nc1cccc2c3c[nH]ccc3nc12,"LIN,JK, WU,SS AND CHEN,JT, MUTAGENICITIES OF NITROSATED CARBOLINEDERIVATIVES, PROC. NATL. SCI. COUNC., REPUB. CHINA, PART B: LIFE SCI.10(4):280-286, 1986"
+96563-11-0,CCRIS,1,-1,,CC1c2ccccc2c3ccc(F)cc13,"LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985"
+129-44-2,EPA1,1,-1,,Nc1cccc2C(=O)c3c(N)cccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6109-97-3,VITIC,1,-1,,CCn1c2ccccc2c3cc(N)ccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+125157-97-3,CCRIS,1,-1,,CC1C2C(=Nc3ccccc23)N(C)c4c(C)cccc14,"RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994"
+2475-46-9,EPA1,1,-1,,CNc1ccc(NCCO)c2C(=O)c3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51938-21-7,CCRIS,1,-1,,CCCCN(CCC(=O)OC)N=O,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+1635-61-6,CCRIS,1,-1,,Nc1cc(Cl)ccc1[N+](=O)[O-],"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+10312-83-1,EPA1,1,-1,,COCC=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+53757-29-2,EPA3,1,-1,,Cc1nc(cs1)c2oc(cc2)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+7227-92-1,CCRIS,1,-1,,CN(C)N=Nc1ccc(cc1)[N+](=O)[O-],"CERNA,M, LEPSI,P, ROSSNER,P AND POHLOVA,H, MUTAGENICITY OF SOMESUBSTITUTED 1-PHENYL-3,3-DIMETHYLTRIAZENES. I. THE SALMONELLA/MAMMALIANMICROSOME ASSAY AND REPAIR TEST, MUTAT. RES. 190(3):177-182, 1987"
+3096-64-8,EPA1,1,-1,,Cc1ccc(C)c(NO)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M281,EPA1,1,-1,,N1[C@@H]2[C@H]1c3c(ccc4ccccc34)c5ccccc25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101-25-7,CCRIS,1,-1,,O=NN1CN2CN(CN(C2)N=O)C1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+181256-48-4,CCRIS,1,-1,,NNc1nc2ccc3nc4ccccc4c(O)c3c2s1,"TANAKA,M, CSURI,K, MUCSI,I, MOLNAR,J, GALY,JP AND BARBE,J,MUTAGENICITY OF SYNTHETIC ACRIDINONES AND THIOACRIDINES IN DIRECT AMESSALMONELLA MUTAGENICITY ASSAY, HETEROCYCL. COMMUN. 2(5):463-467, 1996"
+NOCAS_M74,EPA1,1,-1,,OC(=O)[C@@H](Cl)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5694-00-8,CCRIS,1,-1,,NC(=O)C1CO1,"HASHIMOTO,K AND TANII,H, MUTAGENICITY OF ACRYLAMIDE AND ITS ANALOGUESIN SALMONELLA TYPHIMURIUM, MUTAT. RES. 158(3):129-133, 1985"
+21340-68-1,EPA1,0,-1,"CLOFENAPA",COC(=O)C(C)(C)Oc1ccc(cc1)c2ccc(Cl)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+581-64-6,EPA1,1,-1,"THIONINE",Nc1ccc2nc3ccc(N)cc3[s+]c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+31551-45-8,VITIC,1,-1,,[O-][N+](=O)c1ccc2c3ccc(cc3C(=O)c2c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+17413-41-1,CCRIS,0,-1,"ARISTOGLU",COc1cccc2c1cc3N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)c5cc6OCOc6c2c35,"PEZZUTO,JM, SWANSON,SM, MAR,W, CHE,CT, CORDELL,GA AND FONG,HHS,EVALUATION OF THE MUTAGENIC AND CYTOSTATIC POTENTIAL OF ARISTOLOCHIC ACID(3,4-METHYLENEDIOXY-8-METHYOXY-10-NITROPHENANTHRENE-1-CARBOXYLIC ACID) ANDSEVERAL OF ITS DERIVATIVES, MUTAT. RES. 206(4):447-454, 1988"
+616-91-1,EPA1,1,-1,"ACCYSTEIN",CC(=O)N[C@@H](CS)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+160637-29-6,CCRIS,1,-1,,CC1=Cc2nc3c(ccc4ccccc34)c(C)c2C(O)C1O,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
+544-16-1,EPA1,1,-1,,CCCCON=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1129-52-8,EPA3,1,-1,,ClC[C@@H]1O[C@H](CCl)O[C@H](CCl)O1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+580-21-2,CCRIS,0,-1,,Fc1ccc2ccccc2n1,"LAVOIE,EJ, DEFAUW,J, FEALY,M, WAY,BM AND MCQUEEN,CA, GENOTOXICITY OFFLUOROQUINOLINES AND METHYLQUINOLINES, CARCINOGENESIS 12(2):217-220,1991"
+92-54-6,EPA1,0,-1,"PHPIPERAZ",C1CN(CCN1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1634-04-4,VITIC,0,-1,"MTBE",COC(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+158729-31-8,CCRIS,0,-1,,CN(C)CCNS(=O)(=O)c1cccc2cccnc12,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+548-83-4,EPA1,0,-1,"GALANGIN",OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1806-29-7,EPA1,0,-1,,Oc1ccccc1c2ccccc2O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+120-14-9,VITIC,0,-1,"VERATRALD",COc1ccc(C=O)cc1OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+623-25-6,EPA1,0,-1,,ClCc1ccc(CCl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+130005-62-8,EPA1,1,-1,,Cc1cc(N)c(C)c2c3cc(O)ccc3[nH]c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+155164-58-2,CCRIS,0,-1,,Cc1ccc(cc1)S(=O)(=O)N2N=CC(=C(Cl)C2=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
+36239-01-7,CCRIS,1,-1,,CN(COC(=O)C)[N+](=O)[O-],"FREI,E, POOL,BL, PLESCH,W AND WIESSLER,M, BIOCHEMICAL AND BIOLOGICALPROPERTIES OF PROSPECTIVE N-NITRODIALKYLAMINE METABOLITES AND THEIR DERIVATIVES,IARC SCI. PUBL. 57(N-NITROSO COMPD: OCCURRENCE, BIOL. EFF. RELEVANCE HUM.CANCER):491-497, 1984"
+389104-57-8,CCRIS,1,-1,,CC(C)c1c(N)ccc2c1Cc3ccccc23,"GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTAT. RES. 498(1-2):19-37,2001"
+17057-98-6,CCRIS,1,-1,,CC1c2ccccc2c3cccc(C)c13,"LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985"
+55-63-0,EPA1,1,-1,"NITROGLYC",[O-][N+](=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+115-90-2,EPA3,0,-1,"FENSULFOT",CCOP(=S)(OCC)Oc1ccc(cc1)S(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+131229-60-2,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc(OC)cc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+NOCAS_M423,EPA1,0,-1,,Br[C@@H]1CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@@H](Br)CC[C@H]1Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6755-13-1,CCRIS,1,-1,,CN(C)C(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+4533-39-5,CCRIS,1,-1,"NITRACRIN,NITRACHCL",CN(C)CCCNc1c2ccccc2nc3cccc(c13)[N+](=O)[O-],"FERGUSON,LR, TURNER,PM AND DENNY,WA, MUTAGENICITY OF NITRACRINEANALOGUES IN SALMONELLA TYPHIMURIUM. MUTATIONAL SPECIFICITY AND ACTIVATION BYBACTERIAL ENZYMES AND RAT-LIVER S9 MUTAT. RES. 187(1):1-9, 1987"
+15131-84-7,CCRIS,1,-1,,O1C2C1c3c(ccc4ccccc34)c5ccccc25,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+13171-21-6,EPA1,1,-1,"PHOSPHAMI",CCN(CC)C(=O)\C(=C(\C)/OP(=O)(OC)OC)\Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+87619-82-7,CCRIS,1,-1,,NC(CS\C(=C(/Cl)\C(=C(Cl)Cl)Cl)\Cl)C(=O)O,"DEKANT,W, VAMVAKAS,S, BERTHOLD,K, SCHMIDT,S, WILD,D AND HENSCHLER,D,BACTERIAL BETA-LYASE-MEDIATED CLEAVAGE AND MUTAGENICITY OF CYSTEINE CONJUGATESDERIVED FROM THE NEPHROCARCINOGENIC ALKENES TRICHLOROETHYLENE,TETRACHLOROETHYLENE AND HEXACHLOROBUTADIENE, CHEM.-BIOL. INTERACT. 60(1):31-45,1986"
+114231-14-0,EPA1,0,-1,"DR9600627",COc1cc(OC)c(Cl)c(c1)N2C(=CC(=O)C(=C2c3ccc(F)cc3)C)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+194479-75-9,CCRIS,1,-1,,Cc1ccc2nc3ccc(C)cc3c(N)c2c1,"TOMOSAKA,H, OMATA,S, HASEGAWA,E AND ANZAI,K, THE EFFECTS OFSUBSTITUENTS INTRODUCED INTO 9-AMINOACRIDINE ON FRAMESHIFT MUTAGENICITY AND DNABINDING AFFINITY, BIOSCI., BIOTECHNOL., BIOCHEM. 61(7):1121-1125,1997"
+431-63-0,CCRIS,0,-1,,FC(F)C(F)C(F)(F)F,"BROCK,WJ KELLY,DP MUNLEY,SM BENTLEY,KS MCGOWN,KM AND VALENTIN,R,INHALATION TOXICITY AND GENOTOXICTY OF HYDROFLUOROCARBON (HFC)-236FA ANDHFC-236EA, INT. J. TOXICOL. 19(2):69-83, 2000"
+149396-91-8,CCRIS,0,-1,,Cc1ccc(c(O)c1C(O)c2ncc([N+](=O)[O-])n2C)C(C)(C)C,"DUBINI,F, RIVIERA,L, SCALTRITO,MM AND BELLOTTI,MG, SUSCEPTIBILITY OFHELICOBACTER PYLORI AND PHARMACOKINETIC PROPERTIES IN MICE OF NEW5-NITROIMIDAZOLE DERIVATIVES DEVOID OF MUTAGENIC ACTIVITY IN THE AMES TEST, J.CHEMOTHER. (FLORENCE) 5(3):168-173, 1993"
+7220-79-3,VITIC,1,-1,"METHTHION,METHIONUM",CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+127072-58-6,CCRIS,1,-1,,CC\C=C\C=C\C=C\C=C\C=C\C=C\OCC(O)CO,"VOOGD,CE, VERTEGAAL,LBJ, VAN DER STEEG,M, VAN DER GEN,A, MOHN,GR,STUCTURE, CHEMICAL REACTIVITY, AND IN VITRO MUTAGENIC ACTIVITY IN A SERIES OFFECAPENTAENE ANALOGS, MUTAT. RES. 243(3):195-9, 1990"
+143922-99-0,CCRIS,0,-1,,CC(=O)Nc1cccc(N=Nc2cccc(NC(=O)C)c2C)c1C,"SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUNDS, XENOBIOTICA 22(6):633-640, 1992"
+96-31-1,VITIC,0,-1,"DIMEUREA",CNC(=O)NC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M359,EPA1,0,-1,,CCCC[C@@H](CC)COCCC#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+173106-65-5,CCRIS,0,-1,,CC1(C)CC(C(=O)NCCCCCCCCCCCC(=O)O)C(C)(C)N1O,"GALLEZ,B, DE MEESTER,C, DEBUYST,R, DEJEHET,F AND DUMONT,P,MUTAGENICITY OF NITROXYL COMPOUNDS: STRUCTURE-ACTIVITY RELATIONSHIPS, TOXICOL.LETT. 63(1): 35-45, 1992"
+27343-29-9,EPA3,1,-1,,Cc1cc2C(=O)CCCc2c3ccc4ccccc4c13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+121-33-5,VITIC,0,-1,"VANILLIN",COc1cc(C=O)ccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+80-39-7,VITIC,0,-1,,CCNS(=O)(=O)c1ccc(C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4553-62-2,EPA3,1,-1,,C[C@H](CCC#N)C#N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+3340-94-1,EPA1,1,-1,,Cc1c2ccccc2nc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+80734-02-7,CCRIS,0,-1,,CC1=C(COC(=O)C2N3C(SC2(C)C)C(NC(=O)C(N)c4ccccc4)C3=O)OC(=O)O1,"IWATA,T, KOKUBA,S, ARIGA,F, HIRAMATSU,Y, NOSE,T AND AOYAMA,T,MUTAGENICITY OF LENAMPICILLIN HYDROCHLORIDE (KBT-1585)B AND ITS METABOLITES,CHEMOTHERAPY 32(SUPPL. 8):153-160, 1984"
+26091-73-6,CCRIS,0,-1,"OXYPEUCED",CC1(C)OC1COc2c3C=CC(=O)Oc3cc4occc24,"UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984"
+50-47-5,CCRIS,0,-1,"DESIPRAMI,DESIPRHCL",CNCCCN1c2ccccc2CCc3ccccc13,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
+20983-67-9,EPA1,1,-1,,[O-][N+](=O)c1ccc(Nc2ccc(Cl)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+103124-62-5,CCRIS,0,-1,,CCOC(=O)C(=NNc1ccc(cc1)c2ccc(NN=C(C(=O)OCC)C(=O)OCC)cc2)C(=O)OCC,"DE FRANCE,BF, CARTER,MH AND JOSEPHY,PD, COMPARATIVE METABOLISM ANDMUTAGENICITY OF AZO AND HYDRAZONE DYES IN THE AMES TEST, FOOD CHEM. TOXICOL.24(2):165-169, 1986"
+488-23-3,EPA1,0,-1,,Cc1ccc(C)c(C)c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112725-15-2,CCRIS,1,-1,,CN(N=O)C(OC(=O)C)C(=O)C,"NAGEL,DL, MIRVISH,SS, WALLCAVE,L AND WALKER,B, ALPHA-ACETOXYDERIVATIVES OF METHYL-2-OXOPROPYLNITROSAMINE. SYNTHESIS, HYDROLYSIS RATE ANDBACTERIAL MUTAGENICITY,CANCER LETT. 36(3):325-332, 1987"
+107673-66-5,EPA1,1,-1,,[O-][N+](=O)C1=Cc2cc3cc4ccccc4cc3c5cccc1c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+41267-76-9,EPA1,1,-1,,CC1=CC(=O)Oc2c3CCCN4CCCc(cc12)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3736-59-2,CCRIS,0,-1,"DR9507955",Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1C=O,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
+55028-70-1,CCRIS,0,-1,,CCCCCC(C)(O)\C=C\C1C(O)CC(=O)C1C\C=C\CCCC(=O)O,"INOUE,M, OHNO,M, SATO,T AND NIKI,R, MUTAGENICITY TEST ON15(R)-15-METHYLPROSTAGLANDIN E2 (ARAPROSTIL). REVERSION TEST IN BACTERIA, YAKURITO CHIRYO 16(SUPPL. 4):995-998, 1988"
+103-90-2,VITIC,0,-1,"PARACETAM",CC(=O)Nc1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+509-14-8,EPA2,1,-1,"DR9804702",[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+108283-48-3,CCRIS,1,-1,,CC(C)(C)OC(=O)NC(CN=N#N)C(=O)OC(C)(C)C,"LAVELLE,JM AND MANGOLD,JB, STRUCTURE-ACTIVITY RELATIONSHIPS OF THEAZIDE METABOLITE, AZIDOALANINE, IN S. TYPHIMURIUM, MUTAT. RES. 177(1):27-33,1987"
+123447-62-1,CCRIS,0,-1,"NM-441",CC1SC2=C(C(=O)O)C(=O)c3cc(F)c(cc3N12)N4CCN(CC5=C(C)OC(=O)O5)CC4,"IWAKURA,K, TAMURA,H, YAMASHITA,Y, WATANABE,M, SUMI,N, SHINDO,Y, ANDO,MAND KOJIMA,M, MUTAGENICITY STUDIES OF PRULIFLOXACIN (NM441) AND THE ACTIVEMETABOLITE (NM394), J. TOXICOL. SCI. 21(SUPPL. 1):241-257, 1996"
+1877-73-2,CCRIS,0,-1,,OC(=O)Cc1cccc(c1)[N+](=O)[O-],"SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986"
+527-53-7,VITIC,0,-1,,Cc1cc(C)c(C)c(C)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+60-35-5,VITIC,0,-1,"ACETAMIDE,PLATINUMR",CC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+215226-70-3,CCRIS,1,-1,,OC(=O)\C(=C(/CCl)\C=O)\Cl,"FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998"
+155164-63-9,CCRIS,0,-1,,CC(=O)N1N=CC(=C(Cl)C1=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
+98447-32-6,CCRIS,1,-1,,ClCC(=O)Nc1snc2cc(Cl)ccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+117-18-0,CCRIS,0,-1,"TECNAZENE",[O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl,"HAWORTH,S, LAWLOR,T MORTELMANS,K, SPECK,W AND ZEIGER,E, SALMONELLAMUTAGENICITY TEST RESULTS FOR 250 CHEMICALS, ENVIRON. MUTAGEN. 5(SUPPL. 1):3-142, 1983"
+NOCAS_M61,EPA1,1,-1,,CC(C)(C)c1ccc(OC[C@H]2CO2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+63408-86-6,EPA3,1,-1,,ONc1cc2ccccc2[nH]1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+146177-61-9,EPA1,1,-1,,Cc1cnc2c(n1)c(C)c(C)c3c2nc(N)n3C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+61034-40-0,EPA2,0,-1,,CC1CN(CC(C)N1C(=O)c2ccccc2)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+98-33-9,EPA1,0,-1,,Cc1cc(ccc1N)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+478-06-8,CCRIS,0,-1,,OC(=O)c1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
+97629-64-6,CCRIS,0,-1,,Cc1cc(N)c(c(C)c1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
+75-65-0,VITIC,0,-1,"BUTANOLTE",CC(C)(C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+91991-23-0,CCRIS,0,-1,,CC(C)CC(=O)Nc1snc2ccc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+NOCAS_M86,EPA1,1,-1,,CC(=C[C@H]1[C@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+57166-92-4,VITIC,1,-1,,NCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2550-75-6,CCRIS,0,-1,"CHLORBICY",ClCC1C(CCl)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl,"MERSCH-SUNDERMANN,V, DICKGIESSER,N, HABLIZEL,U AND GRUBER,B,EXAMINATION OF MUTAGENICITY OF ORGANIC MICROCONTAMINATIONS ON THE ENVIRONMENT.PART 1. THE MUTAGENICITY OF SELECTED HERBICIDES AND INSECTICIDES WITH THESALMONELLA-MICROSOME TEST (AMES TEST) IN CONSIDERATION OF THE PATHOGENICITY OFCONTAMINATED GROUND- AND DRINKING-WATER, ZENTRALBL. BAKTERIOL., MIKROBIOL. HYG.,SER. B 186(3):247-260, 1988"
+643-22-1,EPA1,0,-1,,CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112-34-5,VITIC,0,-1,,CCCCOCCOCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+32766-75-9,EPA3,1,-1,,CCCCCCCCCCCCCC(=O)N(O)c1ccc2c(Cc3ccccc23)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+5412-25-9,CCRIS,1,-1,,OP(=O)(OCC(Br)CBr)OCC(Br)CBr,"LYNN,RK, GARVIE-GOULD,C, WONG,K AND KENNISH,JM, METABOLISM,DISTRIBUTION, AND EXCRETION OF THE FLAME RETARDANT,TRIS(2,3-DIBROMOPROPYL)PHOSPHATE (TRIS-BP) IN THE RAT: IDENTIFICATION OFMUTAGENIC AND NEPHROTOXIC METABOLITES, TOXICOL. APPL. PHARMACOL. 63:105-119,1982"
+67-47-0,EPA1,1,-1,"HOMEFURFA",OCc1oc(C=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+114460-38-7,EPA1,1,-1,,Cn1ccc2ccc3ccc4ccc(O)cc4c3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6422-86-2,CCRIS,0,-1,,CCCCC(CC)COC(=O)c1ccc(cc1)C(=O)OCC(CC)CCCC,"BARBER,ED, GENETIC TOXICOLOGY TESTING OFDI(2-ETHYLHEXYL)TEREPHTHALATE, ENVIRON. MOL. MUTAGEN. 23(3):228-233,1994"
+NOCAS_M18,EPA1,1,-1,,C[C@@H](O)CN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+81593-15-9,CCRIS,1,-1,,ClN1C2C1c3ccccc3c4ccccc24,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
+146-59-8,EPA1,1,-1,"ICR-170",CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc3ccc(OC)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+957-52-8,EPA1,1,-1,,ClCc1ccc2c3ccccc3c4cccc1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+82017-48-9,CCRIS,0,-1,"SA-981",CC1(C)SSCC(NC1=O)C(=O)O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON N-(2-MERCAPTO-2-METHYLPROPIONYL)-L-CYSTEINE (SA96), IYAKUHIN KENKYU 16(4):784-792,1985"
+86607-81-0,EPA1,1,-1,,[O-][N+](=O)c1cccc2c1oc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7220-81-7,CCRIS,1,-1,"AFLATOXB2",COc1cc2OC3OCCC3c2c4OC(=O)C5=C(CCC5=O)c14,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+122-04-3,VITIC,1,-1,,[O-][N+](=O)c1ccc(cc1)C(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+57775-29-8,CCRIS,0,-1,"CARAZOLOL",CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
+143-50-0,VITIC,0,-1,"CHLORDECO",ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+90-02-8,EPA1,0,-1,"SALICYALD",Oc1ccccc1C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+53797-18-5,EPA3,1,-1,,OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4cccc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+621-33-0,EPA3,1,-1,"PHENETIDM",CCOc1cccc(N)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+NOCAS_M501,EPA1,0,-1,,CCOC[C@@H](O)COc1ccc(NC(=O)CC[S+](C)C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+117-39-5,VITIC,1,-1,"QUERCETIN",OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4513-36-4,EPA1,0,-1,,CC(C)(C)COC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60564-31-0,CCRIS,1,-1,,Nc1cc2c(cc1[N+](=O)[O-])[nH]c3ccccc23,"ANDRE,V, BOISSART,C, SICHEL,F, GAUDUCHON,P, LE TALAEER,JY,LANCELOT,JC, ROBBA,M, MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITYOF NITRO- AND AMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. II.ORTHO-AMINONITRO DERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 345(1,2):11-25,1995"
+129-15-7,EPA2,1,-1,,Cc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+95-77-2,VITIC,0,-1,,Oc1ccc(Cl)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+103-50-4,VITIC,0,-1,,C(OCc1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M266,EPA1,1,-1,,Cc1ccc(CC[C@H]2CO2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+132769-75-6,CCRIS,1,-1,,OC1C2OC2c3c(ccc4ccc5c6ccccc6ccc5c34)C1O,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
+552-30-7,VITIC,0,-1,,OC(=O)c1ccc2C(=O)OC(=O)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5776-38-5,EPA1,1,-1,,C[n+]1c2ccccc2c(N)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+117760-92-6,EPA1,1,-1,,O[C@@H]1C=Cc2c([C@H]1O)c3ccc4ccccc4c3cc2[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4450-68-4,CCRIS,1,-1,,Cc1ccc(cc1)S(=O)(=O)OCc2ccc(cc2)[N+](=O)[O-],"BALL,JC, FOXALL-VANAKEN,S AND JENSEN,TE, MUTAGENICITY STUDIES OFP-SUBSTITUTED BENZYL DERIVATIVES IN THE AMES SALMONELLA PLATE-INCORPORATIONASSAY, MUTAT. RES. 138(2-3):145-151, 1984"
+90811-87-3,CCRIS,0,-1,,O=C(\C=C\c1ccc(Oc2ccccc2)cc1)c3ccccc3,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+120-71-8,VITIC,1,-1,,COc1ccc(C)cc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+592-41-6,VITIC,0,-1,,CCCCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+841-18-9,EPA3,1,-1,,CC(=O)Nc1ccc(\C=C/c2ccccc2)cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+76-12-0,EPA3,1,-1,,FC(Cl)(Cl)C(F)(Cl)Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+557-48-2,CCRIS,0,-1,,CC\C=C\CC\C=C\C=O,"EDER,E, DEININGER,C, NEUDECKER,T AND DEININGER,D, MUTAGENICITY OFBETA-ALKYL SUBSTITUTED ACROLEIN CONGENERS IN THE SALMONELLA TYPHIMURIUM STRAINTA100 AND GENOTOXICTY TESTING IN THE SOS CHROMOTEST, ENVIRON. MOL. MUTAGEN.19(4):338-345, 1992"
+114416-29-4,CCRIS,0,-1,,OC1C=Cc2c(ccc3ncccc23)C1O,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
+NOCAS_M169,EPA1,1,-1,,CCCC[C@@H](CC)COC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+479-13-0,EPA1,0,-1,"COUMESTRO",Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+92-59-1,VITIC,0,-1,,CCN(Cc1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+72-43-5,VITIC,0,-1,"METHOXYCL",COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M171,EPA1,1,-1,,CCCCN(C[C@@H](O)C1=CC(=[N+]=[N-])C(=O)C=C1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+87-66-1,VITIC,1,-1,"PYROGALLO",Oc1cccc(O)c1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+77-78-1,VITIC,1,-1,"DIMESULFA",COS(=O)(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+18463-85-9,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccc3ncsc3c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+530-50-7,EPA1,0,-1,,NN(c1ccccc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+96337-40-5,CCRIS,0,-1,,CCN=[N+](C)[O-],"LIJINSKY,W, ANDREWS,AW, ELESPURU,RK AND FARRELLY,JG, LACK OF GENETICAND IN VITRO METABOLIC ACTIVITY OF POTENTLY CARCINOGENIC AZOXYALKANES, MUTAT.RES. 157(1):23-27, 1985"
+141511-30-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(CCc3cc4c(CCc5ccccc45)cc23)c1,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
+80-47-7,EPA3,1,-1,,C[C@@H]1CC[C@H](CC1)C(C)(C)OO,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+505-70-4,EPA1,0,-1,"MUCONATE",OC(=O)\C=C\C=C\C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109910-98-7,CCRIS,0,-1,,OC1C(O)c2cc3cc(ccc3cc2CC1=O)[N+](=O)[O-],"FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986"
+110-46-3,EPA1,1,-1,"AMYLNITRI",CC(C)CCON=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3081-61-6,CCRIS,0,-1,,CCNC(=O)CCC(N)C(=O)O,"FUJITA,H, AOKI,N AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. IX, TOKYO-TORITSU EISEI KENKYUSHOKENKYU NENPO 45:191-199, 1994"
+25152-84-5,EPA3,0,-1,,CCCCC\C=C/C=C\C=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+816-57-9,EPA1,1,-1,,CCCN(N=O)C(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112-62-9,VITIC,0,-1,"MEOLEATE",CCCCCCCC\C=C/CCCCCCCC(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+367-25-9,VITIC,1,-1,,Nc1ccc(F)cc1F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+393-75-9,VITIC,0,-1,"DR9603767",[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+81789-85-7,CCRIS,0,-1,"INDENOLOL,INDENOHCL",CC(C)NCC(O)COc1cccc2CC=Cc12,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
+218-19-9,EPA1,1,-1,,c1ccc2c(c1)ccc3c2ccc4cccnc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+68267-98-1,CCRIS,0,-1,,CN(C(=O)CCl)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+120-62-7,EPA3,0,-1,,CCCCCCCCS(=O)[C@H](C)Cc1ccc2OCOc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+1070-66-2,CCRIS,1,-1,,CCCCC(=C)C=O,"EDER,E AND DEININGER,C, MUTAGENICITY OF 2-ALKYLPROPENALS IN SALMONELLATYPHIMURIUM STRAIN TA 100:STRUCTURAL INFLUENCES, ENVIRON. MOL. MUTAGEN.37(4):324-328, 2001"
+139-65-1,VITIC,1,-1,,Nc1ccc(Sc2ccc(N)cc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+54150-69-5,VITIC,1,-1,,COc1ccc(N)c(OC)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+127-19-5,VITIC,0,-1,"DIMEACAMI",CN(C)C(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+58209-98-6,EPA3,1,-1,,COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C([C@@H](Cl)[C@@H](Cl)C5=O)c14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+114454-59-0,CCRIS,1,-1,,OC1C(O)c2ccc(c3c4ccccc4c5cccc1c5c23)[N+](=O)[O-],"FU,PP, HEFLICH,RH, VON TUNGELN,LS, MIRANDA,HZ AND EVANS,FE, MICROSOMALMETABOLISM OF 1-NITROBENZO[E]PYRENE TO A HIGHLY MUTAGENIC K-REGION DIHYDRODIOL,CARCINOGENESIS 9(6):951-958, 1988"
+82298-37-1,CCRIS,0,-1,,OC1C(Oc2cccc3c4ccc5cccc6ccc(cc23)c4c56)OC(C(O)C1O)C(=O)O,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
+27591-97-5,EPA3,1,-1,"IC-32,TILORDHCL",CCN(CC)CCOc1ccc2c(c1)C(=O)c3cc(OCCN(CC)CC)ccc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+17455-13-9,EPA1,0,-1,"18CROWN6",C1COCCOCCOCCOCCOCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1634-78-2,EPA3,0,-1,,CCOC(=O)C[C@@H](SP(=O)(OC)OC)C(=O)OCC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+8003-22-3,EPA1,1,-1,"QUINOLINY",O=C1C(C(=O)c2ccccc12)c3ccc4ccccc4n3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64-19-7,VITIC,0,-1,"ACETATE,ALACETATE,AMMONACET,CAACETATE,CUACETATE,RH2TETRAA,PBACETATE,LI-ACETAT,MGACETATE,K-ACETATE,AGACETATE,NAACETATE,TL-ACETAT,ZNACETATE",CC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+119631-00-4,EPA1,1,-1,,Cc1ccc(cc1N)N=Nc2ccc(C)c(N)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+77-47-4,VITIC,0,-1,,ClC1=C(Cl)C(Cl)(Cl)C(=C1Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+121-44-8,VITIC,0,-1,"TRIETAMIN",CCN(CC)CC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+77061-07-5,CCRIS,1,-1,,BrCc1cccc2c3cccc4cccc(c12)c34,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):291-302,1991"
+133762-79-5,CCRIS,1,-1,,Nc1nc(N)c2ncn(CC(O)CN=N#N)c2n1,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
+3173-53-3,VITIC,0,-1,"CYCHEXISO",O=C=NC1CCCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13048-33-4,VITIC,0,-1,"HXDIOLDAC",C=CC(=O)OCCCCCCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+148193-38-8,CCRIS,1,-1,,O=C1N(CC2CO2)Sc3cc(OCC4CO4)ccc13,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+94-20-2,VITIC,0,-1,"CLPROPAMI,CLPROPMET",CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+123-08-0,CCRIS,0,-1,"HOBENZALP",Oc1ccc(C=O)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+2179-59-1,VITIC,0,-1,,CCCSSCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+60905-56-8,CCRIS,0,-1,,OC(Nc1snc2ccccc12)C(Cl)(Cl)Cl,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+28860-95-9,CCRIS,1,-1,,CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,"KITAMURA,J, MORI,H, SUGIE,S AND KAWAI,K, GENETIC TOXICITY OF SEVERALANTIHYPERTENSIVE DRUGS POSSESSING A HYDRAZINE GROUP, RES. COMMUN. CHEM. PATHOL.PHARMACOL. 49(3):415-422, 1985"
+1163-19-5,VITIC,0,-1,,Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+88-23-3,VITIC,0,-1,,Nc1cc(Cl)cc(c1O)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+193-40-8,EPA1,0,-1,,c1ccc2c(c1)c3nc4ccccc4c5c6ccccc6nc2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+287-92-3,VITIC,0,-1,"CYCLOPENA",C1CCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+76-01-7,VITIC,0,-1,,ClC(Cl)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+70853-94-0,EPA1,1,-1,,Cc1ccc(NO)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+624-92-0,VITIC,0,-1,"DIMEDISUL",CSSC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+524-15-2,EPA1,1,-1,"FAGARINEG",COc1cccc2c(OC)c3ccoc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+526-73-8,EPA1,1,-1,,Cc1cccc(C)c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55256-49-0,CCRIS,0,-1,,Oc1cccc2Oc3cc4OC5OC=CC5c4c(O)c3C(=O)c12,"MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOME ASSAY, MUTAT. RES.173(3):217-222, 1986"
+NOCAS_M368,EPA1,0,-1,,N[C@H](Cc1ccc(F)cc1)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+126637-65-8,CCRIS,1,-1,,NC(CSC(F)(F)C(Br)Br)C(=O)O,"FINKELSTEIN,MB, VAMVAKAS,S, BITTNER,D AND ANDERS,MW,STRUCTURE-MUTAGENICITY AND STRUCTURE-CYTOTOXICITY STUDIES ON BROMINE-CONTAININGCYSTEINE S-CONJUGATES AND RELATED COMPOUNDS, CHEM. RES. TOXICOL. 7(2):157-163,1994"
+476-66-4,VITIC,0,-1,"ELLAGATE",Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+171866-15-2,EPA1,1,-1,,C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)[C@H](I)[C@H](O)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56525-94-1,CCRIS,0,-1,,COc1nncc2cccnc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+54779-53-2,EPA1,1,-1,"AMINOELLI",Cc1c2ccncc2c(C)c3c4cc(N)ccc4[nH]c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6449-35-0,EPA1,1,-1,,COc1cc(ccc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)O)c4ccc(N=Nc5c(O)c6ccc(N)cc6cc5S(=O)(=O)O)c(OC)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+133762-85-3,CCRIS,1,-1,,CSc1ncnc2c1ncn2CC(O)CN=N#N,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
+61-25-6,VITIC,0,-1,"PAPAVERIN,PAPAVADEN,PAPAVCODE,PAPAVERCR,PAPAVEHBR,PAPAVEHCL,PAPAVERMA,PAPAVENIC,PAPAVERNI,PAPAVERPH,PAPAVERSA,PAPAVERSU,PAPAVETEP",COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+54-91-1,EPA1,1,-1,"PIPOBROMA",BrCCC(=O)N1CCN(CC1)C(=O)CCBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1141-35-1,EPA1,0,-1,,Clc1ccc(cc1)c2oc3ccccc3n2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-93-0,VITIC,0,-1,"CYCLOHNOL",OC1CCCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+28166-06-5,CCRIS,1,-1,,[O-][N+](=O)c1cc(ccc1F)N=N#N,"SHUBBER,EK, JACOBSON-KRAM,D AND WILLIAMS,JR, COMPARISON OF THE AMESASSAY AND THE INDUCTION OF SISTER CHROMATID EXCHANGES: RESULTS WITH TENPHARMACEUTICALS AND FIVE SELECTED AGENTS, CELL BIOL. TOXICOL. 2(3):379-399,1986"
+475-80-9,EPA1,1,-1,"ARISTOLO2",OC(=O)c1cc2OCOc2c3c4ccccc4cc(c13)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4444-68-2,VITIC,0,-1,,CCCCN(CC)CC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+97-86-9,VITIC,0,-1,,CC(C)COC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13014-18-1,VITIC,1,-1,,Clc1ccc(c(Cl)c1)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+56892-33-2,EPA3,1,-1,,Oc1cc2c3ccccc3cc4ccc5cccc1c5c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+122088-20-4,EPA1,1,-1,,O[C@H]1C=Cc2ccc3nc4ccc5ccccc5c4cc3c2[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99152-10-0,CCRIS,1,-1,,CC(C)C(NC(=O)C)C(=O)N(CC(=O)O)N=O,"CHALLIS,BC, HOPKINS,AR, MILLIGAN,JR, MASSEY,RC, ANDERSON,D ANDBLOWERS,SD, THE MUTAGENIC PROPERTIES OF N-NITROSOPEPTIDES IN THE AMES TEST,TOXICOL. LETT. 26(2-3):89-93, 1985"
+119-75-5,VITIC,0,-1,,[O-][N+](=O)c1ccccc1Nc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+120-83-2,VITIC,0,-1,"DICLPHE24",Oc1ccc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+55556-88-2,EPA3,1,-1,,C[C@@H]1CN(N=O)[C@@H](C)CN1N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+122-01-0,CCRIS,0,-1,,ClC(=O)c1ccc(Cl)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+118-58-1,VITIC,0,-1,"BZSALICYL",Oc1ccccc1C(=O)OCc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+56120-28-6,CCRIS,0,-1,,OS(=O)(=O)c1ccc(NN=Nc2ccc(cc2)S(=O)(=O)O)cc1,"YAMADA,M, KATO,Y, NAKAMURA,M AND ITO,Y, MUTAGENICITY STUDY OF SUNSETYELLOW FCF AND IT'S IMPURITY, FOODS FOOD INGREDIENTS J. JPN. 164:93-99,1995"
+645-45-4,EPA1,1,-1,,ClC(=O)CCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+951-80-4,EPA1,1,-1,,Nc1ccc2c(N)c3ccccc3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7097-60-1,EPA1,0,-1,,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56600-58-9,EPA1,1,-1,,CCc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+431-89-0,CCRIS,0,-1,"DR9600302",FC(C(F)(F)F)C(F)(F)F,"DODD,DE, LEDBETTER,AD AND MITCHELL,AD, GENOTOXICITY TESTING OF THEHALON REPLACEMENT CANDIDATES TRIFLUOROIODOMETHANE (CF3I) AND1,1,1,2,3,3,3-HEPTAFLUOROPROPANE (HFC-227EA) USING THE SALMONELLA TYPHIMURIUMAND L5178Y MOUSE LYMPHOMA MUTATION ASSAYS AND THE MOUSE MICRONUCLEUS TEST,INHALATION TOXICOL. 9(2):111-131, 1997"
+10474-14-3,CCRIS,0,-1,,CC(Br)(CCl)CBr,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
+538-41-0,EPA1,1,-1,,Nc1ccc(cc1)N=Nc2ccc(N)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+102-01-2,VITIC,0,-1,,CC(=O)CC(=O)Nc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+193-39-5,EPA1,1,-1,,c1ccc2c(c1)c3ccc4ccc5cccc6cc2c3c4c56,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+146795-37-1,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2F,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+138835-33-3,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3c4c(ccc1c24)c5ccccc5[n+]3[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+146795-41-7,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccc(Br)cc2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+110-57-6,EPA1,1,-1,,ClC\C=C\CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+53-94-1,EPA1,1,-1,,ONc1ccc2c(Cc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95-46-5,VITIC,0,-1,,Cc1ccccc1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1517-05-1,CCRIS,1,-1,,OCCN=N#N,"JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIMILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991"
+624-18-0,VITIC,1,-1,"PHENDIAMP",Nc1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+37850-99-0,CCRIS,0,-1,,CC(=O)c1c(O)cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c12,"KRIVOBOK,S, SEIGLE-MURANDI,F, STEIMAN,R, MARZIN,DR AND BETINA,V,MUTAGENICITY OF SUBSTITUTED ANTHRAQUINONES IN THE AMES/SALMONELLA MICROSOMESYSTEM, MUTAT. RES. 279(1):1-8, 1992"
+885-82-5,CCRIS,0,-1,,Oc1ccc(cc1[N+](=O)[O-])c2ccccc2,"SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985"
+84174-24-3,EPA1,1,-1,,CN(Cc1ccc(cc1)[N+](=O)[O-])N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2475-45-8,VITIC,1,-1,"DR9600858",Nc1ccc(N)c2C(=O)c3c(N)ccc(N)c3C(=O)c12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+576-24-9,VITIC,0,-1,,Oc1cccc(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+610-14-0,VITIC,1,-1,,[O-][N+](=O)c1ccccc1C(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+57470-96-9,CCRIS,0,-1,,CCNC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C,"IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITIES OF CELIPROLOL, OYO YAKURI38(4):305-312, 1989"
+19952-47-7,EPA3,0,-1,,Nc1nc2c(Cl)cccc2s1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+82856-97-1,CCRIS,1,-1,,CC(C)c1cc(N)c(cc1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
+146795-40-6,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2Cl,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+99601-30-6,EPA1,1,-1,,CCn1c(N)nc2c3ncc(C)nc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+35089-70-4,CCRIS,1,-1,,CCCCCCN(N=O)C(=N)N[N+](=O)[O-],"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+4629-58-7,CCRIS,1,-1,,Nc1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,"YOU,Z, BREZZELL,MD, DAS,SK, HOOBERMAN,BH AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE IN VITRO AND IN VIVO GENOTOXICITY OF 4-AMINOBIPHENYLAND 4-AMINOSTILBENE DERIVATIVES, MUTAT. RES. 320(1-2):45-58, 1994"
+7040-57-5,CCRIS,0,-1,,CC(OP(=O)(C)Cl)C(C)(C)C,"IVANOVIC,V, RAPIC,V AND BOSKOVIC,B, PINACOLYLMETHYLPHOSPHONOCHLORIDATE: IN VITRO COVALENT BINDING TO DNA AND MUTAGENICITY INTHE AMES TEST, MUTAT. RES. 142(1-2):9-12, 1985"
+3602-55-9,EPA1,1,-1,,CC(C)(C)C1=CC(=O)C=CC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+131229-63-5,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc(Br)cc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+96563-08-5,CCRIS,1,-1,,CC1c2ccccc2c3c(C)cccc13,"LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985"
+86827-66-9,CCRIS,1,-1,,Cc1cc2ccccc2c3ccc4C(=O)C(=O)C=Cc4c13,"FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3):55-72, 1995"
+105-59-9,VITIC,0,-1,"DR9700887",CN(CCO)CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+110-44-1,EPA3,0,-1,,C\C=C/C=C\C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+549-38-2,EPA3,1,-1,,C[C@@H]1CCc2c1ccc3c2ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+583-39-1,EPA3,0,-1,"MERBENZIM",Sc1nc2ccccc2[nH]1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+136196-46-8,CCRIS,0,-1,,[O-][N+](=O)c1ccc(N\N=C(\N=Nc2ccc(I)cc2)/c3ccccc3)cc1,"CATALLO,WJ, GALE,RJ, WONG,RL AND BENDER,ME,REDUCIBLE DYE2-(P-IODOPHENYL)-3- (P-NITROPHENYL)-5-(PHENYL)-2H-TETRAZOLIUM CHLORIDE (INT) FORUSE IN AQUATIC TOXICOLOGY: NOTES ON CHEMICAL STRUCTURE, ELECTROCHEMISTRY, ANDTOXICITY, ASTM SPEC. TECH. PUBL. 1096(AQUAT. TOXICOL. RISK ASSESS.: 13 THVOL.):222-236, 1990"
+142044-39-1,CCRIS,0,-1,,[O-][n+]1cccc2C=CC3OC3c12,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
+57309-30-5,CCRIS,0,-1,,ON1c2ccccc2\C(=N/c3ccccc3)\C1(c4ccccc4)c5ccccc5,"DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000"
+139493-54-2,CCRIS,1,-1,,Cc1ccc2cc(C)c3c4C5OC5C(O)C(O)c4ccc3c2c1,"MISRA,B, AMIN,S AND HECHT,SS, DIMETHYLCHRYSENEDIOL EPOXIDES:MUTAGENICITY IN SALMONELLA TYPHIMURIUM, TUMORIGENICITY IN NEWBORN MICE, ANDREACTIVITY WITH DEOXYADENOSINE IN DNA, CHEM. RES. TOXICOL. 5(2):248-254,1992"
+76144-81-5,EPA1,0,-1,"MILDRONAT",C[N+](C)(C)NCCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105052-38-8,EPA1,1,-1,"R-7780",[O-][N+](=O)C1=Cc2cccc3cccc(O1)c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+23511-78-6,CCRIS,1,-1,,BrCCC(Br)Br,"BELITSKY,GA, LYTCHEVA,TA, KHITROVO,IA, SAFAEV,RD, ZHURKOV,VS,VYSKUBENKO,IF, SYTSHOVA,LP, SALAMATOVA,OG, FOLDT,EG, KHUDOLEY,VV, MIZGIREV,IV,KHOVANOVA,EM, UGNIVENKO,EG, TANIRBERGENOV,TB, MALINOVSKAYA,KI, REVAZOVA,YA,INGEL,FI, BRATSLAVSKY,VA, TERENTYEV,AB, SHAPIRO,AA AND WILLIAMS,GM, GENOTOXICITYAND CARCINOGENICITY TESTING OF 1,2-DIBROMOPROPANE AND 1,1,3-TRIBROMOPROPANE INCOMPARISON TO 1,2-DIBROMO-3-CHLOROPROPANE, CELL BIOL. TOXICOL. 10(4):265-279,1994"
+137-18-8,EPA1,0,-1,"DR9601111",CC1=CC(=O)C(=CC1=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3054-60-2,CCRIS,1,-1,,Cc1ccc(NC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
+127923-99-3,CCRIS,1,-1,,OC(CC(=O)OCCBr)C(=O)OCCBr,"MIN,S, CHAIGNEAU,M, CALLAIS,F AND FESTY,B, MUTAGENIC ACTIVITY OFORGANIC ESTERS LIKELY TO BE FORMED FROM THE 2-BROMOETHANOL GENERATED DURINGFUMIGATION WITH ETHYLENE OXIDE, ANN. PHARM. FR. 47(5):266-275, 1990"
+2564-64-9,CCRIS,1,-1,,CC(=O)OCc1c2ccccc2c(C)c3ccc4ccccc4c13,"ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTERACT. 58(3):253-275,1986"
+2941-64-2,VITIC,0,-1,,CCSC(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+91-66-7,VITIC,0,-1,,CCN(CC)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+485-47-2,VITIC,0,-1,"NINHYDRIN",OC1(O)C(=O)c2ccccc2C1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+869-01-2,EPA1,1,-1,"NITROSOBU",CCCCN(N=O)C(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+28289-54-5,EPA1,0,-1,"MPTP",CN1CCC(=CC1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109143-17-1,CCRIS,1,-1,,[O-][N+](=O)c1oc2cc(ccc2c1)N(CCCl)CCCl,"CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES.280(1):9-15, 1992"
+33089-61-1,EPA1,0,-1,,CN(\C=N\C=N\c1ccc(C)cc1C)c2ccc(C)cc2C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60504-57-6,CCRIS,1,-1,,CCC1(O)CC(OC2CC(C(O)C(C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3C1C(=O)OC,"THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURIUM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986"
+6358-31-2,EPA3,0,-1,,COc1ccccc1NC(=O)[C@H](N=Nc2ccc(cc2OC)[N+](=O)[O-])C(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+109897-78-1,CCRIS,1,-1,,OC1C=Cc2cc3ccc(cc3cc2C1O)[N+](=O)[O-],"FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986"
+89837-94-5,EPA1,1,-1,,CC(=O)CN(COC(=O)C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+21739-91-3,EPA1,1,-1,,COc1ccc(cc1)\C(=C/C(=O)O)\Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-60-1,EPA3,1,-1,,C[C@H](CCl)O[C@H](C)CCl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+98809-36-0,CCRIS,0,-1,,Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+99-75-2,VITIC,0,-1,,COC(=O)c1ccc(C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+623-17-6,VITIC,1,-1,,CC(=O)OCc1occc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+25155-25-3,EPA1,0,-1,,CC(C)(C)OOC(C)(C)c1cccc(c1)C(C)(C)OOC(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1709-52-0,EPA1,0,-1,,CNS(=O)(=O)c1ccc(N)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+32740-01-5,EPA1,1,-1,,Cc1cccc2c(C)c3ccc4ccccc4c3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+578-54-1,EPA1,0,-1,,CCc1ccccc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+132172-56-6,CCRIS,1,-1,,O1C=CC=Cc2c1c3ccccc3c4cc5ccccc5cc24,"KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990"
+17573-23-8,EPA1,1,-1,,C1Cc2cc3ccc4cccc5ccc(c2C=C1)c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2491-52-3,EPA3,1,-1,,[O-][N+](=O)c1ccc(cc1)N=Nc2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+123-35-3,VITIC,0,-1,"MYRCENEB",CC(=CCCC(=C)C=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+99-12-7,VITIC,1,-1,,Cc1cc(C)cc(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+81-54-9,EPA1,1,-1,"PURPURIN",Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+121-79-9,VITIC,0,-1,"GALLATEPR",CCCOC(=O)c1cc(O)c(O)c(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+494-03-1,EPA1,1,-1,"CHLORNAPH",ClCCN(CCCl)c1ccc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111858-68-5,CCRIS,1,-1,,Cc1ccc(cc1)N(CC2(O)OCC(O)C(O)C2O)N=O,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
+584-84-9,VITIC,1,-1,,Cc1ccc(cc1N=C=O)N=C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+920-37-6,EPA1,0,-1,,ClC(=C)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6027-98-1,EPA1,0,-1,"HARMALINE",COc1ccc2c3CCN=C(C)c3[nH]c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+154028-32-7,EPA1,1,-1,,COc1cccc(\C=C\c2ccc(N)cc2)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13147-25-6,EPA3,1,-1,,CCN(CCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+103748-25-0,EPA1,1,-1,,Cn1c(N)nc2cc(Cl)ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1975-50-4,VITIC,1,-1,,Cc1c(cccc1[N+](=O)[O-])C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+118995-83-8,CCRIS,1,-1,,NC(CCC(=O)NC(CSC(=O)NCCCCl)C(=O)NCC(=O)O)C(=O)O,"STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GLUTATHIONE, MUTAT. RES.206(4): 459-465, 1988"
+106449-56-3,CCRIS,0,-1,,Nc1nc(O)nc2c1ncn2C3CC(O)C(CO)O3,"ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998"
+491-36-1,CCRIS,0,-1,,Oc1ncnc2ccccc12,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y95"
+14129-84-1,EPA1,1,-1,,ClC(Cl)C(=C(Cl)Cl)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+326-61-4,VITIC,0,-1,,CC(=O)OCc1ccc2OCOc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+126572-79-0,CCRIS,1,-1,,OC(=O)\C(=C(\C(Cl)Cl)/C(=O)O)\Cl,"CHRISTMAN,RF, KRONBERG,K, SINGH,R, BALL,LM AND JOHNSON,JD,IDENTIFICATION OF MUTAGENIC BY-PRODUCTS FROM AQUATIC HUMIC CHLORINATION, WATERRESOURCES RESEARCH INSTITUTE, RALEIGH, N.C., REPORT NO. 259, NTIS PB92-183755,1991"
+481-72-1,EPA1,1,-1,"ALOEEMODI",OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+53473-85-1,EPA1,1,-1,,Nc1ccc2sncc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109875-50-5,CCRIS,1,-1,,Nc1[nH]c(nc2ncnc12)c3ccc(cc3)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
+149-30-4,VITIC,0,-1,"MERCAPBEN",Sc1nc2ccccc2s1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+35691-65-7,EPA3,0,-1,,BrC[C@](Br)(CCC#N)C#N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+1562-94-3,EPA3,1,-1,,COc1ccc(cc1)N=[N+]([O-])c2ccc(OC)cc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+122-14-5,CCRIS,1,-1,"FENITROTH",COP(=S)(OC)Oc1ccc(c(C)c1)[N+](=O)[O-],"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
+100-29-8,VITIC,1,-1,"NITROPHEP",CCOc1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+76547-98-3,EPA1,0,-1,"LISINOPRI",NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+15721-02-5,EPA2,1,-1,,Nc1cc(Cl)c(cc1Cl)c2cc(Cl)c(N)cc2Cl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+13010-47-4,EPA1,1,-1,"LOMUSTINE",ClCCN(N=O)C(=O)NC1CCCCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3731-39-3,EPA1,0,-1,,CN(C)c1ccc(cc1)N=Nc2ccccc2C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+128714-75-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3c(c4ccccc4c5ccc1c2c35)[N+](=O)[O-],"FUKUHARA,K, HAKURA,A, SERA,N, TOKIWA,H AND MIYATA,N, 1- AND 3-NITRO-6-AZABENZO[A]PYRENES AND THEIR N-OXIDES: HIGHLY MUTAGENIC NITRATED AZAARENES,CHEM. RES. TOXICOL. 5(2):149-153, 1992"
+71400-34-5,EPA1,1,-1,,[O-][N+](=O)c1ccc2Oc3ccc(cc3Oc2c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+151378-34-6,EPA1,1,-1,,O[C@@H]1[C@@H]2O[C@@H]2c3c(ccc4c5cccc6cccc(c34)c56)[C@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+84-68-4,EPA1,1,-1,,Nc1ccc(c(Cl)c1)c2ccc(N)cc2Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+471-80-7,CCRIS,1,-1,,CC12CCCC(C)(C1CCC34CC(=C)C(O)(CCC23)C4)C(=O)O,"PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) AND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986"
+13676-54-5,EPA1,0,-1,,O=C1C=CC(=O)N1c2ccc(Cc3ccc(cc3)N4C(=O)C=CC4=O)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M549,EPA1,0,-1,,CCCC[C@H](CC)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+25155-23-1,EPA1,0,-1,,Cc1ccc(OP(=O)(Oc2ccc(C)cc2C)Oc3ccc(C)cc3C)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+69458-17-9,CCRIS,0,-1,,CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
+1571-08-0,VITIC,0,-1,,COC(=O)c1ccc(C=O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+122547-49-3,CCRIS,0,-1,,CC(O)C1C2SC(=C(N2C1=O)C(=O)O)C3CCCO3,"NAKANISHI,Y, OHNISHI,S AND OTAKA,T, MUTAGENICITY STUDY OF FROPENEMSODIUM (SY5555), OYO YAKURI 47(2):133-137, 1994"
+88552-47-0,CCRIS,1,-1,,ClC1=CC(=O)C(Cl)(Cl)C1=O,"SMEDS,A, FRANZEN,R AND KRONBERG,L, OCCURRENCE OF SOME CHLORINATED ENOLLACTONES AND CYCLOPENTENE-1,3-DIONES IN CHLORINE-TREATED WATERS, ENVIRON. SCI.TECHNOL. 29(9):1839-1844, 1995"
+84807-61-4,CCRIS,0,-1,,CC1(C)CCCC2(C)C1CCC3(C)C2CC=C(C=O)C3C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
+1516-73-0,CCRIS,1,-1,,Cn1c(N=N#N)nc2ccccc12,"WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989"
+57830-29-2,CCRIS,0,-1,,CN(C)CCN(Cc1ccc(O)cc1)c2ccccn2,"HANSEN,EB, CERNIGLIA,CE, KORFMACHER,WA, MILLER,DW AND HEFLICH,RH,MICROBIAL TRANSFORMATION OF THE ANTIHISTAMINE PYRILAMINE MALEATE. FORMATION OFPOTENTIAL MAMMALIAN METABOLITES, DRUG METAB. DISPOS. 15(1):97:106,1987"
+4825-86-9,CCRIS,0,-1,,CC1Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,"WUERGLER,FE, FRIEDERICH,U AND SCHLATTER,J, LACK OF MUTAGENICITY OFOCHRATOXIN A AND B, CITRININ, PATULIN AND CNESTINE IN SALMONELLA TYPHIMURIUMTA102, MUTAT. RES. 261(3):209-216, 1991"
+77-92-9,EPA1,0,-1,"ALCITRATE,NH4CITRAT,BENZALKCI,BETAINECI,BICITRATE,CACITRATE,CANCNCITR,CHOLIDHCL,CITRABIAM,CITRATDNA,CITRAMGNA,CITRATE,DE-NOL,ERCITRATE,FE-CITRAT,FERROCHOL,CITRACAFE,FECITRATE,FECITFE59,GD-CITRAT,GACITRATE,FEAMMCITR,ISOMETHCI,CITRATELI,LYCAMED,MGCITRATE,METHENCIT,PIPERAZCI,PUCITRATE,KMGCITRAT,DR0004090,SANUMGERM,CITRATEAG,NAK-CITRA,KCITRATE,TROMETACI,ZNCITRATE",OC(=O)CC(O)(CC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+58139-52-9,EPA3,1,-1,,[O-][N+](=O)c1csc(c1)c2csc(NC=O)n2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+7779-30-8,VITIC,0,-1,,CCC(=O)\C=C\C1C(=CCCC1(C)C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+122-66-7,VITIC,1,-1,"DR9900752",N(Nc1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+104485-01-0,CCRIS,0,-1,,CCCCCOc1cccc(NC(=O)OC2CCCCC2N3CCCC3)c1,"SIEKEL,P, A GENOTOXICOLOGICAL STUDY OF THE NEW LOCAL ANESTHETICCARBAMATE DERIVATIVES CARBISOCAINE, HEPTACAINE AND PENTACAINE, J. APPL. TOXICOL.10(4):239-243, 1990"
+102-69-2,VITIC,0,-1,,CCCN(CCC)CCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+170660-62-5,CCRIS,1,-1,,ClC(=C1CC(=O)NC1=O)Cl,"HADDON,WF, BINDER,RG, WONG,RY, HARDEN,LA, WILSON,RE, BENSON,M ANDSTEVENS KL, POTENT BACTERIAL MUTAGENS PRODUCED BY CHLORINATION OF SIMULATEDPOULTRY CHILLER WATER, J. AGRIC. FOOD CHEM. 44(1):256-263, 1996"
+516-06-3,CCRIS,0,-1,,CC(C)C(N)C(=O)O,"WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997"
+123-68-2,EPA1,0,-1,,CCCCCC(=O)OCC=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98-16-8,VITIC,0,-1,,Nc1cccc(c1)C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+93-27-6,EPA1,1,-1,,COc1cc(ccc1NC(=O)C)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+133331-34-7,EPA1,1,1,,CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC4([C@@H]5C[C@@H](Br)CC[C@]5(C)[C@@H]3CC[C@]12C)S(=O)(=O)CCS4(=O)=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6884-87-3,EPA1,0,-1,,CNS(=O)(=O)c1ccc(NC(=O)C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+30516-87-1,EPA1,1,-1,,CC1=CN([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+120812-50-2,CCRIS,1,-1,,[O-][N+](=O)c1cc(c2c3CCCCc3c4cccc5ccc1c2c45)[N+](=O)[O-],"FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989"
+16219-99-1,EPA2,0,-1,,CN(N=O)c1ccncc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+115-53-7,EPA1,0,-1,,COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+116-06-3,EPA3,0,-1,,CNC(=O)O\N=C/C(C)(C)SC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+34250-70-9,CCRIS,1,-1,,CC(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+106686-68-4,CCRIS,0,-1,,C=CCN(CC=C)C1C(N2C3C2c4ccccc4c5ccccc35)c6ccccc6c7ccccc17,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
+122587-20-6,CCRIS,1,-1,,CC(=O)c1oc(c(Cl)c1Cl)[N+](=O)[O-],"HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995"
+62960-69-4,CCRIS,1,-1,,CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(=O)N)NCC(N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCc7c[nH]cn7,"UMEZAWA,K, HARESAKU,M, MURAMATSU,M AND MATSUSHIMA,T, MUTAGENICITY OFANTHRACYCLINE GLYCOSIDES AND BLEOMYCINS IN A SALMONELLA ASSAY SYSTEM, BIOMED.PHARMACOTHER. 41(5):214-218, 1987"
+146795-35-9,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccc(F)cc2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+215226-74-7,CCRIS,0,-1,,OC(=O)\C(=C(/CCl)\C(=O)O)\Cl,"FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998"
+708-42-9,CCRIS,0,-1,,CCCNc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+141691-41-0,EPA1,1,-1,,Cn1c(N)nc2cc(ccc12)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105427-02-9,CCRIS,1,-1,,O=C(NCc1ccccc1)C2CO2,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+3034-42-2,EPA3,1,-1,,Cn1cncc1[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+1073-05-8,EPA3,1,-1,,O=S1(=O)OCCCO1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+1878-66-6,EPA1,0,-1,"DR9504575",OC(=O)Cc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99-07-0,VITIC,1,-1,,CN(C)c1cccc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+779-03-3,EPA1,1,-1,,Nc1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98-74-8,VITIC,1,-1,,[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+579-66-8,EPA1,1,-1,,CCc1cccc(CC)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1204-72-4,CCRIS,0,-1,,Cc1cc2ccccc2cc1[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
+109527-10-8,CCRIS,1,-1,,CC(=O)OC1COC(Nc2ccc(cc2)[N+](=O)[O-])C(OC(=O)C)C1OC(=O)C,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
+38966-21-1,CCRIS,0,-1,,CC1(CO)C(O)CCC2(C)C1CCC3CC4CC23CCC4(O)CO,"SUTER,W AND ROMAGNA,F, DNA REPAIR INDUCED BY VARIOUS MUTAGENS IN RATHEPATOCYTE PRIMARY CULTURES MEASURED IN THE PRESENCE OF HYDROXYUREA, GUANAZOLEOR APHIDICOLIN, MUTAT. RES. 231(2):251-64, 1990"
+10264-12-7,CCRIS,0,-1,,CCC(=O)NCc1ccccc1,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992"
+NOCAS_M87,EPA1,1,-1,,C[C@@H](Cl)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M343,EPA1,0,-1,,OC(=O)[C@H]1[C@@H](C(=O)O)[C@@]2(Cl)C(=C(Cl)[C@]1(Cl)C2(Cl)Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101328-96-5,CCRIS,1,-1,,ClC1(Cl)C(=O)C=CC1=O,"SMEDS,A, FRANZEN,R AND KRONBERG,L, OCCURRENCE OF SOME CHLORINATED ENOLLACTONES AND CYCLOPENTENE-1,3-DIONES IN CHLORINE-TREATED WATERS, ENVIRON. SCI.TECHNOL. 29(9):1839-1844, 1995"
+24966-35-6,CCRIS,0,-1,,CNC(=O)N(O)C(=O)NC,"LEE,MS, LIN,DP AND WANG,CY, MUTAGENICITY OF THE ANTICANCER DRUG,CARACEMIDE, AND RELATED COMPOUNDS FOR SALMONELLA, MUTAT. RES. 172(3):199-209,1986"
+590-17-0,VITIC,0,-1,,BrCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+58139-48-3,EPA2,1,-1,,[O-][N+](=O)c1ccc(s1)c2nc(N3CCOCC3)c4ccccc4n2,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+107-29-9,EPA3,1,-1,,C\C=N/O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+126420-92-6,CCRIS,1,-1,,Fc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
+2224-15-9,CCRIS,1,-1,"DR9900305",C(COCC1CO1)OCC2CO2,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+3567-66-6,EPA1,0,-1,"DR9607817",Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+836-30-6,CCRIS,0,-1,,[O-][N+](=O)c1ccc(Nc2ccccc2)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, MUTAGENICITY OF THE ANTISCHISTOSOMALAGENT AMOSCANATE AND ITS HYDROLYTIC AND RELATED PARA SUBSTITUTED4-NITRODIPHENYLAMINE PRODUCTS, MED. SCI. RES. 20(10):365-368, 1992"
+2304-83-8,EPA1,0,-1,,O=C1C=Cc2c(ccc3c2ccc4ccccc34)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6098-45-9,EPA1,1,-1,,CC(=O)N(OC(=O)c1ccccc1)c2ccc3c(Cc4ccccc34)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+82085-94-7,EPA1,0,-1,"ROTRAXHCL,TEI-5103",NC[C@@H]1CC[C@H](CC1)C(=O)c2ccc(CCC(=O)O)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+92557-61-4,CCRIS,1,-1,,Cn1cc(CC2(O)C(=O)CC3C(O)COC23O)c4ccccc14,"MUSK,SRR, PREOBRAZHENSKAYA,MN, BELITSKY,GA, KOROLEV,AM, LYTCHEVA,TA,KHITROVO, IA AND JOHNSON,IT, THE CLASTOGENIC AND MUTAGENIC EFFECTS OF ASCORBIGENAND 1'-METHYLASCORBIGEN, MUTAT. RES. 323(1-2):69-74, 1994"
+4437-51-8,EPA1,1,-1,,CCC(=O)C(=O)CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+505-60-2,EPA1,1,-1,"SULFURMUS",ClCCSCCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110021-94-8,CCRIS,1,-1,,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc4ccc(cc24)N=N#N)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
+13593-03-8,EPA1,0,-1,"QUINALPHO",CCOP(=S)(OCC)Oc1cnc2ccccc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+93-79-8,VITIC,0,-1,,CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M315,EPA1,0,-1,,CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(c1)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51042-51-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=C\c2cccc(c2)[N+](=O)[O-])cc1,"HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994"
+54992-23-3,CCRIS,1,-1,"NIFURSTNA",OC(=O)c1ccc(\C=C\c2oc(cc2)[N+](=O)[O-])cc1,"TATSUMI,K, KITAMURA,S, KATO,M AND HIRAOKA,K, METABOLISM OF SODIUMNIFURSTYRENATE, A VETERINARY ANTIMICROBIAL NITROFURAN IN ANIMALS AND FISH, DRUGMETAB. DISPOS. 20(2):226-233, 1992"
+132-86-5,EPA1,1,-1,,Oc1cc(O)c2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101-39-3,EPA3,0,-1,,C\C(=C\c1ccccc1)\C=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+114460-40-1,CCRIS,1,-1,,Cc1cc2[nH]c(C)nc2c3c1ccc4ccc(O)cc34,"FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A ANDBARTSCH,H, SUBSTITUTED HYDROXYPHENANTHRENES IN OPIUM PYROLYSATES IMPLICATED INOESOPHAGEAL CANCER"
+476-43-7,EPA3,1,-1,,Cc1cc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+22204-53-1,CCRIS,0,-1,"NAPROXEN,NAPROAMBU,DR9703651,NAPROXPIP,NAPROXENA,NAPROXLYS",COc1ccc2cc(ccc2c1)C(C)C(=O)O,"KUBOYAMA,N AND FUJII,A, MUTAGENICITY OF ANALGESICS, THEIR DERIVATIVES,AND ANTI-INFLAMMATORY DRUGS WITH S9 MIX OF SEVERAL ANIMAL SPECIES, J. NIHONUNIV. SCH. DENT. 34(3):183-195, 1992"
+118-08-1,VITIC,0,-1,"HYDRASTIE",COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+161708-24-3,CCRIS,0,-1,,C\C(=C(\Cl)/C(=O)O)\C(=O)O,"FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998"
+1570-64-5,VITIC,0,-1,,Cc1cc(Cl)ccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+570-74-1,CCRIS,0,1,,CC(C)CCCC(C)C1CCC2C3CC=C4CCCCC4(C)C3CCC12C,"ISLAM,S AND AHMAD,M, MUTAGENIC ACTIVITY OF AZIRIDINYL STEROIDS ANDTHEIR MECHANISM OF ACTION IN BIOLOGICAL SYSTEMS, MUTAGENESIS 6(4):271-278,1991"
+31272-21-6,EPA1,1,-1,,Cc1nn(C)c(N)c1C(=O)c2ccccc2F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+943-93-1,CCRIS,0,-1,,C1C\C=C\CCC2OC2CC\C=C/1,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+700-02-7,EPA1,1,-1,,Nc1c2[nH]cnc2nc[n+]1[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+565-20-8,EPA1,0,-1,"MONOACDAP",CC(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60223-52-1,EPA3,1,-1,,COc1ccc2c(c1)c3cc(OC)ccc3c4c5ccc(OC)cc5c6cc(OC)ccc6c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+554-00-7,EPA3,1,-1,,Nc1ccc(Cl)cc1Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+557-61-9,VITIC,0,-1,"DR9509941",CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+126-98-7,VITIC,0,-1,,CC(=C)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+74-89-5,VITIC,0,-1,"JM-3,METHYLAM",CN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+343-94-2,EPA1,0,-1,"TRYPTAMIN",NCCc1c[nH]c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1640-39-7,EPA1,0,-1,,CC1=Nc2ccccc2C1(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64894-90-2,CCRIS,1,-1,,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc4cc(ccc24)N=N#N)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
+821-06-7,EPA3,1,-1,,BrC\C=C/CBr,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+64188-66-5,CCRIS,1,-1,,CCCCN1C2C1c3ccccc3c4ccccc24,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
+700-86-7,CCRIS,1,-1,,Nc1snc2cc(Cl)ccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+113359-04-9,CCRIS,0,-1,,CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccn4ncccc34)\c5nsc(N)n5,"SAKAMOTO,Y, YAMAMOTO,KS AND MAKINO,T, MUTAGENICITY STUDY OF SCE-2787(HYDROCHLORIDE). REVERSION TEST IN BACTERIA, YAKURI TO CHIRYO 20(SUPPL. 11):S2765-S2770, 1992"
+NOCAS_M1,EPA1,1,-1,,CC[C@@H](C)ON=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4406-41-1,EPA1,0,-1,,CC(C)C(=O)Nc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+235760-36-8,VITIC,1,-1,,Cc1cc(C)c2nsnc2c1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+95-82-9,VITIC,0,-1,,Nc1cc(Cl)ccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+50385-24-5,VITIC,1,-1,,[O-][N+](=O)c1ccccc1\C=C\c2ccccn2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98033-25-1,EPA1,1,-1,,Cc1nc2c(ccc3ccc4ccc(O)cc4c23)n1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+46817-91-8,CCRIS,0,-1,"ICI115338,VILOXAHCL",CCOc1ccccc1OCC2CNCCO2,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
+119525-97-2,CCRIS,1,-1,,CCC\C=C\C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C34CC23C(=O)OC4O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
+61740-00-9,EPA1,1,-1,,COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CC[C@@H]5O)c14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+35281-25-5,EPA3,1,-1,,C1c2ccccc2Cc3c1c4ccccc4c5ccccc35,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+104527-49-3,CCRIS,1,-1,,OCC12COC(N1C(OC2)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)[N+](=O)[O-],"VANELLE,P, DE MEO,MP, MALDONADO,J, NOUGUIER,R, CROZET,MP, LAGET,M ANDDUMENIL,G, GENOTOXICITY IN OXAZOLIDINE DERIVATIVES: INFLUENCE OF THE NITROGROUP, EUR. J. MED. CHEM. 25(3):241-250, 1990"
+85068-73-1,EPA1,1,-1,,CCN(CCO[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+528-74-5,VITIC,0,-1,"DICLMETHO",CN(Cc1cnc2nc(N)nc(N)c2n1)c3c(Cl)cc(cc3Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+62625-14-3,VITIC,1,-1,,Nc1cc(cc(Cl)c1O)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+641-90-7,EPA1,1,-1,,Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2381-31-9,EPA1,1,-1,,Cc1cccc2cc3c(ccc4ccccc34)cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24684-41-1,EPA1,0,-1,,Cc1cc2CCCc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3060-89-7,EPA1,0,-1,"METOBROMU",CON(C)C(=O)Nc1ccc(Br)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+125579-40-0,CCRIS,0,-1,,CC(=O)c1cc(NC(=O)Nc2ccc(OCC(O)CNC(C)(C)C)c(c2)C(=O)C)ccc1OCC(O)CNC(C)(C)C,"IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITIES OF CELIPROLOL, OYO YAKURI38(4):305-312, 1989"
+121-87-9,EPA1,1,-1,,Nc1ccc(cc1Cl)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+27093-62-5,EPA1,1,-1,,Cn1c2ccc3ccccc3c2c4c5ccccc5ccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+612-59-9,EPA1,0,-1,,Clc1cnc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+298-00-0,EPA2,1,-1,"PARATHIOM",COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+7125-53-3,CCRIS,0,-1,,C1CCC2CC3(CCC2C1)CO3,"SINSHEIMER,JE, CHAKRABORTY,PK, MESSERLY,EA AND GADDAMIDI,V,MUTAGENICITY OF OXASPIRO COMPOUNDS WITH SALMONELLA, MUTAT. RES. 224(2):171-5,1989"
+71461-13-7,CCRIS,1,-1,,Oc1ccc(cc1)C2Oc3ccc4cc3C2C(=O)N5CCCCNCCCNC4CC(=O)NCCC5,"AHMAD,VU AND SULTANA,V, SPERMINE ALKALOIDS FROM SCHWEINFURTHIAPAPILIONACEA, J. NAT. PROD. 53(5):1162-1167, 1990"
+932-53-6,EPA1,0,-1,,Cc1nnc(O)nc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+134959-57-2,CCRIS,0,-1,,Clc1ccc(COC(=O)c2cccc3cccnc23)c(Cl)c1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+50-99-7,CCRIS,0,-1,,OCC(O)C(O)C(O)C(O)C=O,"WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997"
+484-17-3,EPA1,1,-1,,Oc1cc2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2855-13-2,CCRIS,0,-1,,CC1(C)CC(N)CC(C)(CN)C1,"TAKAHASHI,A AND ONO,H, MUTAGENICITY ASSESSMENT IN 44 EPOXY RESINHARDENERS IN SALMONELLA TYPHIMURIUM TESTER STRAINS, CHEM. EXPRESS 8(9):785-788,1993"
+111-20-6,EPA1,0,-1,"PIPERASEB,DR9801946",OC(=O)CCCCCCCCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+137-09-7,VITIC,1,-1,,Nc1ccc(O)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+94470-50-5,CCRIS,0,-1,,OC1CCC(O)(CN(N=O)C(C(=O)O)C(=O)O)C(O)C1O,"POOL,BL, ROEPER,H, ROEPER,S AND ROMRUEN,K, MUTAGENICITY STUDIES ONN-NITROSATED PRODUCTS OF THE MAILLARD BROWNING REACTION:N-NITROSO-FRUCTOSE-AMINO ACIDS, FOOD CHEM. TOXICOL. 22(10):797-801,1984"
+87480-50-0,CCRIS,0,-1,,OC1C(O)c2c(Br)c3ccccc3cc2c4ccccc14,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
+91549-70-1,CCRIS,0,-1,,CN(C)CCNC(=O)c1ccc2nc3ccccc3c(N)c2c1,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
+6285-68-3,EPA1,1,-1,,Cc1ccc2[nH]c(N)nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60719-84-8,EPA1,0,-1,"AMRINLACT,AMRINONE",Nc1cc(cnc1O)c2ccncc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+309-00-2,EPA1,0,-1,,ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@H](C=C4)[C@@H]3[C@]1(Cl)C2(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17096-47-8,EPA1,1,-1,,CN(CCO[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+59230-81-8,EPA1,1,-1,,Cc1c2ccccc2c(CBr)c3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+22349-59-3,EPA1,1,-1,,Cc1ccc(C)c2c1ccc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105467-77-4,EPA1,1,-1,,C1CCc2c(C1)ccc3nc4ccc5ccccc5c4cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M540,EPA1,0,-1,,CC(=O)[C@@H](N=Nc1ccc(cc1Cl)c2ccc(N=N[C@H](C(=O)C)C(=O)Nc3ccccc3)c(Cl)c2)C(=O)Nc4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+18691-97-9,VITIC,0,-1,"MEBENZTHI",CNC(=O)N(C)c1nc2ccccc2s1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1728-32-1,EPA1,1,-1,,COC1=CC=CC=CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+25057-89-0,EPA1,0,-1,,CC(C)N1C(=O)c2ccccc2NS1(=O)=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+74669-74-2,CCRIS,1,-1,,CC(CN=N#N)c1ccccc1,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
+10159-53-2,EPA1,1,-1,"PHOSPHORA",NP(=O)(O)N(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55610-00-9,EPA1,1,-1,"ARISTOLA2",O=C1Nc2cc3ccccc3c4c5OCOc5cc1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6237-24-7,EPA1,1,-1,"C-257",CN(C)CCCNc1c2ccccc2nc3cc(ccc13)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+115066-03-0,CCRIS,0,-1,,CCc1cccc2c3CCOC(C)(CC)c3[nH]c12,"IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITY OF ETODOLAC, OYO YAKURI40(6):747-757, 1990"
+529-20-4,VITIC,0,-1,,Cc1ccccc1C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+90-33-5,VITIC,0,-1,"HYMECROMO,HYMECRONA",CC1=CC(=O)Oc2cc(O)ccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+67-71-0,EPA1,0,-1,"DIMESULFN",CS(=O)(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7090-25-7,EPA3,1,-1,,CN(N=O)C(=O)Oc1cccc2ccccc12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+51461-16-6,EPA3,1,-1,,Cc1ccc2C(=O)c3c(cccc3[N+](=O)[O-])C(=O)c2c1[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+28657-80-9,EPA1,1,-1,"CINOXACIN",CCN1N=C(C(=O)O)C(=O)c2cc3OCOc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6219-89-2,EPA1,1,-1,,Cc1cc(N)ccc1c2ccc(O)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+134959-56-1,CCRIS,0,-1,,Clc1ccc(COC(=O)c2cccc3cccnc23)cc1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+25148-26-9,EPA1,1,-1,,Cc1c2ccccc2c(CCl)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+27975-19-5,CCRIS,0,-1,"ISOSTEVIO",C[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2,"PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985"
+5385-75-1,CCRIS,1,-1,,c1ccc2c(c1)c3cc4ccccc4c5cc6ccccc6c2c35,"MALAVEILLE,C, HAUTEFEUILLE,A, PERIN-ROUSSEL,O, SAGUEM,S,CROISY-DELCEY,M, ZAJDELA,F AND BARTSCH,H, POSSIBLE INVOLVEMENT OF A VICINAL,NON-BAY-REGION DIHYDRODIOL EPOXIDE IN THE ACTIVATION OF DIBENZO[A,E]FLUORANTHENEINTO BACTERIAL MUTAGENS, CARCINOGENESIS 5(10):1263-1266, 1984"
+143922-98-9,CCRIS,0,-1,,CC(=O)Nc1cccc(N=[N+]([O-])c2cccc(NC(=O)C)c2C)c1C,"SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUNDS, XENOBIOTICA 22(6):633-640, 1992"
+97136-66-8,CCRIS,1,-1,,Cc1ccc(\C=C\c2ccc(N)cc2)cc1,"YOU,Z, BREZZELL,MD, DAS,SK, HOOBERMAN,BH AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE IN VITRO AND IN VIVO GENOTOXICITY OF 4-AMINOBIPHENYLAND 4-AMINOSTILBENE DERIVATIVES, MUTAT. RES. 320(1-2):45-58, 1994"
+619-15-8,CCRIS,1,-1,,Cc1cc(ccc1[N+](=O)[O-])[N+](=O)[O-],"DELLARCO,VL AND PRIVAL,MJ, MUTAGENICITY OF NITRO COMPOUNDS INSALMONELLA TYPHIMURIUM IN THE PRESENCE OF FLAVIN MONONUCLEOTIDE IN APREINCUBATION ASSAY, ENVIRON. MOL. MUTAGEN. 13(2):116-127, 1989"
+116-29-0,EPA1,0,-1,"TETRADIFO",Clc1ccc(cc1)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105837-00-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2nc3ccc(cc3nc2c1)[N+](=O)[O-],"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
+506-77-4,VITIC,0,-1,,ClC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+214-17-5,EPA1,0,-1,,c1ccc2cc3c(ccc4c5ccccc5ccc34)cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+70140-82-8,CCRIS,0,-1,,CC(C)COP(=S)(OCC(C)C)SCCl,"VLCEK,D, PODSTAVKOVA,S, MIADOKOVA,E AND SISKOVA,A, TESTING OF THEPOTENTIAL MUTAGENIC EFFECT OF CHLORIZOFOS ON BACTERIA, ACTA FAC. RERUM NAT.UNIV. COMENIANAE, GENET. 17:31-36, 1986"
+96918-17-1,CCRIS,1,-1,,[O-][N+](=O)c1oc2c(c1)cc3ccc4cccc5ccc2c3c45,"QUILLARDET,P, JENEK,J, DEMERSEMAN,P, ROYER,R AND HOFNUNG,M, GENOTOXICACTIVITY OF TWO FURAN ANALOGS OF BENZO[A]PYRENE AND THEIR 2-NITRO DERIVATIVES,MUTAT. RES. 172(3):223-230, 1986"
+680-31-9,VITIC,0,-1,"HEMPA",CN(C)P(=O)(N(C)C)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+88598-60-1,CCRIS,1,-1,,OC1C=Cc2cc3ccc4ccc(c5ccc(c2C1O)c3c45)[N+](=O)[O-],"CHOU,MW, HEFLICH,RH AND FU,PP, METABOLISM OF 1-NITROBENZO[A]PYRENE BYRAT LIVER MICROSOMES TO POTENT MUTAGENIC METABOLITES,CARCINOGENESIS7(11):1837-1844, 1986"
+17573-21-6,EPA3,1,-1,,Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+623-15-4,EPA1,0,-1,,CC(=O)\C=C\c1occc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2489-77-2,VITIC,0,-1,,CNC(=S)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+83621-06-1,EPA1,0,-1,,C\C(=C(\OCCOc1ccc(Cl)cc1)/c2ccc(Cl)cc2Cl)\n3ccnc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+160637-30-9,CCRIS,1,-1,,Cc1ccc2c(C)c3ccc4C(O)C(O)C=Cc4c3nc2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
+84-61-7,VITIC,0,-1,,O=C(OC1CCCCC1)c2ccccc2C(=O)OC3CCCCC3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+82389-37-5,CCRIS,0,-1,,O=C(C1OC1c2ccccc2)c3ccc(cc3)c4ccccc4,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+61166-05-0,CCRIS,1,-1,,Cn1c2ccccc2c3cc(ccc13)[N+](=O)[O-],"ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III. METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997"
+1818-71-9,CCRIS,0,-1,,Nc1nc(O)nc2c1ncn2C3OC(CO)C(O)C3O,"ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998"
+612-60-2,VITIC,1,-1,,Cc1ccc2cccnc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+104-03-0,EPA1,1,-1,,OC(=O)Cc1ccc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+134523-00-5,CCRIS,0,-1,,CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccccc3)c(c4ccc(F)cc4)n1CCC(O)CC(O)CC(=O)O,"CIARAVINO,V, KROPKO,ML, ROTHWELL,CE, HOVEY,CA AND THEISS,JC, THEGENOTOXICITY PROFILE OF ATORVASTATIN, A NEW DRUG IN THE TREATMENT OFHYPERCHOLESTEROLEMIA, MUTAT. RES. 343(2-3):95-107, 1995"
+135086-96-3,EPA1,1,-1,,CC(=O)Nc1ccc(\C=N\n2nnc3ccnc3c2O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M113,EPA1,1,-1,,CC(=O)c1cc(NC(=O)N)ccc1OC[C@H](O)CNC(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111858-64-1,CCRIS,1,-1,,OC1COC(C(O)C1O)N(N=O)c2ccc(cc2)C(=O)O,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
+56362-05-1,CCRIS,0,-1,,CCOP(=O)(NC(C)CC)Oc1cc(C)ccc1[N+](=O)[O-],"ONODERA,S, MAEDA,S AND SAITOH,T, MUTAGENIC AND MASS SPECTROMETRICCHARACTERIZATION OF OXYGEN ANALOGS (P=0) DERIVATIZED FROM ORGANOTHIOPHOSPHORUSPESTICIDES, KANKYO KAGAKU 5(3):617-624, 1995"
+1199-18-4,EPA1,1,-1,"OXIDOPAMI",NCCc1cc(O)c(O)cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+122-59-8,VITIC,0,-1,"PHENOXYAC",OC(=O)COc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+591-87-7,VITIC,1,-1,"ALLYLACET",CC(=O)OCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+577-19-5,EPA1,1,-1,,[O-][N+](=O)c1ccccc1Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2212-67-1,EPA1,0,-1,"MOLINATE",CCSC(=O)N1CCCCCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+21829-25-4,CCRIS,0,-1,,COC(=C1C(C(=C(C)N=C1C)C(=O)OC)c2ccccc2[N+](=O)[O-])O,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992"
+109875-45-8,CCRIS,1,-1,,Nc1nc(nc2c1ncn2C3CC(O)C(CO)O3)c4ccc(cc4)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
+874-86-2,EPA1,0,-1,,ClCc1ccc(cc1)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+140-08-9,EPA1,1,-1,,ClCCOP(OCCCl)OCCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+90-94-8,VITIC,1,-1,,CN(C)c1ccc(cc1)C(=O)c2ccc(cc2)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+139953-76-7,CCRIS,1,-1,,Oc1ccc(\C=N\n2nnc3c4ccccc4nc3c2O)cc1,"GARCIA,E, LOPEZ-DE-CERAIN,A, MARTINEZ-MERINO,V AND MONGE,A,QUANTITATIVE STRUCTURE-MUTAGENIC ACTIVITY RELATIONSHIPS OF TRIAZINOINDOLEDERIVATIVES, MUTAT. RES. 268(1):1-9, 1992 & GARCIA,E, LOPEZ-DE-CERAIN,A,GULLON,A, ARRARAS,JA AND MONGE,A, BACTERIAL MUTAGENIC EVALUATION OF A SERIES OF4'-SUBSTITUTED DERIVATIVES OF3-BENZYLIDENAMINO-5H-1,2,3-TRIAZIN[5,4-B]INDOL-4-ONE, MUTAGENESIS 7(1):31-35,1992"
+2118-39-0,CCRIS,0,-1,,Nc1cc2c(O)c(N=Nc3ccc(N=Nc4ccc(cc4)S(=O)(=O)O)c5ccc(cc35)S(=O)(=O)O)c(cc2cc1S(=O)(=O)O)S(=O)(=O)O,"JOACHIM,F, BURRELL,A AND ANDERSON,J, MUTAGENICITY OF AZO DYES IN THESALMONELLA/MICROSOME ASSAY USING IN VITRO AND IN VIVO ACTIVATION, MUTAT. RES.156(3):131-138, 1985"
+301-12-2,VITIC,1,-1,"OXYDEMEME",CCS(=O)CCSP(=O)(OC)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2540-82-1,CCRIS,0,-1,"FORMOTHIO",COP(=S)(OC)SCC(=O)N(C)C=O,"GROVER,IS, DHINGRA,AK, ADHIKARI,N AND LADHAR,SS, GENOTOXICITY OFPESTICIDES AND PLANT SYSTEMS, PROG. CLIN. BIOL. RES. 340E(MUTAT. ENVIRON.,PT.E):91-106, 1990"
+520-36-5,EPA1,0,-1,"APIGENIN",Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1975-52-6,VITIC,1,-1,,Cc1ccc(cc1C(=O)O)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+109897-79-2,CCRIS,1,-1,,OC1C=Cc2cc3cc(ccc3cc2C1O)[N+](=O)[O-],"FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986"
+13306-69-9,EPA1,1,-1,,COP(=S)(OC)Oc1ccc(N)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+25590-58-3,CCRIS,0,-1,,C[CH-][N+](=O)[O-],"DAYAL,R, GESCHER,A, HARPUR,ES, PRATT,I AND CHIPMAN,JK, COMPARISON OFTHE HEPATOTOXICITY IN MICE AND THE MUTAGENICITY OF THREE NITROALKANES, FUNDAM.APPL. TOXICOL. 13(2):341-348, 1989"
+97461-39-7,CCRIS,1,-1,,CC(C)(C)OC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+123-11-5,EPA1,0,-1,"ANISALDEP",COc1ccc(C=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+313-80-4,EPA1,1,-1,,c1cc2ccc3ccnc4ccc(c1)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+961-11-5,EPA2,0,-1,,COP(=O)(OC)O\C(=C/Cl)\c1cc(Cl)c(Cl)cc1Cl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+612-58-8,EPA1,1,-1,,Cc1cnc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3544-23-8,EPA1,1,-1,,COc1cc(ccc1N)N=Nc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+881-03-8,VITIC,1,-1,,Cc1ccc2ccccc2c1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+52-51-7,VITIC,0,-1,"BRONOPOL",OCC(Br)(CO)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6281-23-8,EPA1,1,-1,,OC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+90-00-6,VITIC,0,-1,"DR0005498",CCc1ccccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+52559-52-1,CCRIS,1,-1,,CCc1cccc(CC)c1NC(=O)CO,"TESSIER,DM AND CLARK,JM, QUANTITATIVE ASSESSMENT OF THE MUTAGENICPOTENTIAL OF ENVIRONMENTAL DEGRADATIVE PRODUCTS OF ALACHLOR, J. AGRIC. FOODCHEM. 43(9): 2504-2512, 1995"
+90421-79-7,CCRIS,1,-1,,C(Oc1nsc2ccccc12)C3CO3,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+89213-87-6,EPA1,0,-1,,CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+503-30-0,VITIC,1,-1,,C1COC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+50283-78-8,EPA3,1,-1,,CCN(CC)CCNc1ccc(COC(=O)c2occc2)c3Sc4ccccc4C(=O)c13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+78-88-6,VITIC,1,-1,,ClCC(=C)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+87633-43-0,CCRIS,1,-1,,COCC1CN(C)C2Cc3cn(C)c4cccc(C2=C1)c34,"GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992"
+NOCAS_M358,EPA1,0,-1,,C[C@@H](CCN(C)C)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+53219-95-7,CCRIS,0,-1,,OC(=O)CCC(=O)Nc1cc(Cl)cc(Cl)c1,"RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987"
+6164-98-3,CCRIS,0,-1,"CLPHENAMD",CN(C)\C=N\c1ccc(Cl)cc1C,"SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985"
+143922-95-6,CCRIS,0,-1,,Cc1c(cccc1[N+](=O)[O-])N=O,"SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUNDS, XENOBIOTICA 22(6):633-640, 1992"
+6271-79-0,EPA1,1,-1,,Nc1ccc(cc1[N+](=O)[O-])c2ccc(N)c(c2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+57576-44-0,CCRIS,1,-1,,CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5C1C(=O)OC,"THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURIUM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986"
+1455-77-2,VITIC,0,-1,"GUANAZOLE",Nc1n[nH]c(N)n1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+581-29-3,EPA1,1,-1,,Nc1ccc2cc3ccccc3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14698-29-4,EPA1,1,-1,"OXOLINHCL,OXOLINATE",CCN1C=C(C(=O)O)C(=O)c2cc3OCOc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+135086-90-7,CCRIS,0,-1,,Oc1c2nc3ccccc3c2nnn1\N=C\c4ccc(cc4)c5ccccc5,"GARCIA,E, LOPEZ-DE-CERAIN,A, MARTINEZ-MERINO,V AND MONGE,A,QUANTITATIVE STRUCTURE-MUTAGENIC ACTIVITY RELATIONSHIPS OF TRIAZINOINDOLEDERIVATIVES, MUTAT. RES. 268(1):1-9, 1992 & GARCIA,E, LOPEZ-DE-CERAIN,A,GULLON,A, ARRARAS,JA AND MONGE,A, BACTERIAL MUTAGENIC EVALUATION OF A SERIES OF4'-SUBSTITUTED DERIVATIVES OF3-BENZYLIDENAMINO-5H-1,2,3-TRIAZIN[5,4-B]INDOL-4-ONE, MUTAGENESIS 7(1):31-35,1992"
+124-18-5,VITIC,0,-1,"DR9503830",CCCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6237-22-5,CCRIS,1,-1,"C-264",CN(C)CCCNc1c2ccccc2nc3ccc(cc13)[N+](=O)[O-],"FERGUSON,LR, TURNER,PM AND DENNY,WA, MUTAGENICITY OF NITRACRINEANALOGUES IN SALMONELLA TYPHIMURIUM. MUTATIONAL SPECIFICITY AND ACTIVATION BYBACTERIAL ENZYMES AND RAT-LIVER S9 MUTAT. RES. 187(1):1-9, 1987"
+NOCAS_M71,EPA1,1,-1,,COc1cc(N[C@H](C)CCCN)c2ncccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+74550-97-3,EPA1,1,-1,"BIMOLANE",O=C1CN(CCN2CC(=O)N(CN3CCOCC3)C(=O)C2)CC(=O)N1CN4CCOCC4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+87-84-3,CCRIS,0,-1,,ClC1C(Br)C(Br)C(Br)C(Br)C1Br,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992"
+4067-16-7,VITIC,1,-1,,NCCNCCNCCNCCNCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+502-44-3,VITIC,0,-1,"DR0036971,POLYLACCA",O=C1CCCCCO1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+108-43-0,VITIC,0,-1,,Oc1cccc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+39834-38-3,CCRIS,1,-1,,Cc1c2C3OC3c4ccccc4c2c(C)c5ccccc15,"GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994"
+73077-95-9,CCRIS,1,-1,,Oc1cc2OCOc2cc1N=O,"KIKUGAWA,K, HIRAMOTO,K, OJIMA,N, NI-IYAMA,H AND KATO,T, MUTAGENICITYAND DNA STRAND BREAKING ACTIVITY OF NITROSOSESAMOL DERIVED FROM SESAMOL,YUKAGAKU 44(12):1041-1049, 1995"
+103-85-5,VITIC,0,-1,"PHENYLTHU",NC(=S)Nc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1477-55-0,EPA1,0,-1,,NCc1cccc(CN)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+539-48-0,VITIC,0,-1,,NCc1ccc(CN)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+122-40-7,CCRIS,0,-1,,CCCCC\C(=C\c1ccccc1)\C=O,"FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987"
+80556-89-4,EPA1,1,-1,,OCCN(CC(=O)O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+129286-37-9,CCRIS,1,-1,,Fc1cccc2c3c(ccc12)c4cccc5cccc3c45,"WEYLAND,EH, HE,ZM, GHODRATI,F, WU,Y, MARSHALL,MV AND LAVOIE,EJ, EFFECTOF FLUORINE SUBSTITUTION ON BENZO[J]FLUORANTHENE GENOTOXICITY, CHEM.- BIOL.INTERACT. 84(1):37-53, 1992"
+113-92-8,VITIC,0,-1,"CLPHENAMN,CHLOROPMA",CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+65089-17-0,EPA1,0,-1,,Cc1cccc(C)c1Nc2cc(Cl)nc(SCC(=O)NCCO)n2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1126-61-0,CCRIS,1,-1,"HOCHAVICO",Oc1ccc(CC=C)cc1O,"LEE-CHEN,SF, CHEN,CL, HO,LY, HSU,PC, CHANG,JT, SUN,CM, CHI,CW ANDLIU,TY, ROLE OF OXIDATIVE DNA DAMAGE IN HYDROXYCHAVICOL-INDUCED GENOTOXICITY,MUTAGENESIS 11(5):519-523, 1996"
+105-48-6,EPA1,0,-1,,CC(C)OC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2818-69-1,VITIC,1,-1,,Cc1nc2cc(Cl)ccc2[nH]1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+108-95-2,VITIC,0,-1,"PHENOL,PHENOLANA",Oc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M489,EPA1,0,-1,,CC[C@@H]([C@@H](C)O)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3296-90-0,VITIC,1,-1,,OCC(CO)(CBr)CBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6285-57-0,VITIC,1,-1,,Nc1nc2ccc(cc2s1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+19387-91-8,CCRIS,1,-1,"TINIDAZOL",CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],"ESPINOSA-AGUIRRE,JJ, DE LA TORRE,RA, LARES-ASSEFF,I, RUBIO,J,DORADO,V, WONG,M AND HERNANDEZ,JM, BACTERIAL MUTAGENS IN THE URINE OF PATIENTSUNDER TINIDAZOLE TREATMENT, MUTAT. RES. 359(2):133-140, 1996"
+58152-03-7,CCRIS,0,-1,,CNC1C(O)C(CCC1(C)O)OC2C(O)C(OC3CC(CN)C(O)C(O)C3O)C(N)CC2NC(=O)C(O)CN,"OYAIDE,K, SONO,A, KOBAYASHI,Y AND YAMAMOTO,H, MUTATION FREQUENCY TESTFOR ISEPAMICIN (HAPA-B), JPN. J. ANTIBIOT. 39(12):3349-3352, 1986"
+36712-34-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K"
+5857-92-1,EPA1,1,-1,,Cc1ccc(cc1N)N=[N+]([O-])c2ccc(C)c(N)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+874-89-5,CCRIS,0,-1,,OCc1ccc(cc1)C#N,"BALL,JC, FOXALL-VANAKEN,S AND JENSEN,TE, MUTAGENICITY STUDIES OFP-SUBSTITUTED BENZYL DERIVATIVES IN THE AMES SALMONELLA PLATE-INCORPORATIONASSAY, MUTAT. RES. 138(2-3):145-151, 1984"
+104-90-5,EPA3,0,-1,,CCc1ccc(C)nc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+60877-99-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=N\c2snc3ccccc23)cc1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+159092-70-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)cc(c3ccccc23)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+477-84-9,CCRIS,0,-1,"DAMNACANT",COc1c(C=O)c(O)cc2C(=O)c3ccccc3C(=O)c12,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
+102-96-5,EPA1,1,-1,,[O-][N+](=O)\C=C\c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2244-16-8,EPA1,0,-1,,CC(=C)[C@@H]1CC=C(C)C(=O)C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+522-40-7,CCRIS,0,-1,"FOSFESTRO,FOSFESTET",CC\C(=C(\CC)/c1ccc(OP(=O)(O)O)cc1)\c2ccc(OP(=O)(O)O)cc2,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+568-75-2,EPA1,1,-1,,Cc1c2ccccc2c(CO)c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+163275-57-8,CCRIS,0,-1,,Fc1cnc2c(ccc3ccccc23)c1,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+1874-12-0,CCRIS,1,-1,,CCOC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+114480-41-0,EPA1,1,-1,,CC(=O)Nc1nc2c3cccnc3cc(C)c2n1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+96-23-1,VITIC,1,-1,,OC(CCl)CCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+100490-36-6,CCRIS,1,-1,"A-60969,PROTOSUFL,TOSYFTOSY",NC1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4F,"MAMBER,SW, KOLEK,B, BROOKSHIRE,KW, BONNER,DP AND FUNG-TOMC,J, ACTIVITYOF QUINOLONES IN THE AMES SALMONELLA TA102 MUTAGENICITY TEST AND OTHER BACTERIALGENOTOXICITY ASSAYS, ANTIMICROB. AGENTS CHEMOTHER. 37(2):213-217,1993"
+5002-47-1,EPA1,0,-1,"FLUPHEDEC",CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+141-75-3,VITIC,1,-1,,CCCC(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1456-55-9,CCRIS,0,-1,,COc1c(Cl)cc2c(N(C)C3N4C(=O)C5(C)SSC4(C(O)C23O)C(=O)N5C)c1OC,"FERGUSON,LR, BERRIMAN,J, PEARSON,A, MUNDAY,R, FOWKE,EA AND TOWERS,NR,IN VITRO AND IN VIVO MUTAGENICITY STUDIES ON SPORIDESMIN, THE TOXIN ASSOCIATEDWITH FACIAL ECZEMA IN RUMINANTS, MUTAT. RES. 268(2):199-210, 1992"
+1928-43-4,CCRIS,0,-1,,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl,"CHARLES,JM CUNNY,HC WILSON,RD BUS,JS LAWLOR,TE CIFONE,MA FELLOWS,M ANDGOLAPUDI,B, AMES ASSAYS AND UNSCHEDULED DNA SYNTHESIS ASSAYS ON2,4-DICHLOROPHENOXYACETIC ACID AND ITS DERIVATIVES, MUTAT. RES. 444(1):207-216,1999"
+2349-67-9,CCRIS,0,-1,,Nc1nnc(S)s1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y95"
+70634-28-5,CCRIS,0,-1,,CC(C)(C)c1cc(ccc1[N+](=O)[O-])c2ccccc2,"HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001"
+83-07-8,EPA3,0,-1,"AMINOANTI,AMINOPHEB",CN1N(C(=O)C(=C1C)N)c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+302-17-0,VITIC,1,-1,"CHLORALHY",OC(O)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+73-31-4,EPA1,0,-1,"MELATONIN",COc1ccc2[nH]cc(CCNC(=O)C)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60599-38-4,EPA1,1,-1,,CC(=O)CN(CC(=O)C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+126371-00-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
+91991-19-4,CCRIS,1,-1,,ClCC(=O)Nc1snc2ccc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+60-56-0,EPA2,0,-1,"THIAMAZOL",Cn1ccnc1S,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+120302-30-9,EPA1,1,-1,,OCCc1c[nH]c2cc(ccc12)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-65-6,VITIC,0,-1,,OCC#CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+501-52-0,EPA1,0,-1,"HYDROCINN",OC(=O)CCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+86674-51-3,EPA1,1,-1,,O=Nc1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+90866-04-9,CCRIS,0,-1,,Cc1ccc(NCC2(O)OCC(O)C(O)C2O)cc1,"PIGNATELLI,B, MALAVEILLE,C, FRIESEN,M, HAUTEFEUILLE,A AND BARTSCH,H,SYNTHESIS, STRUCTURE-ACTIVITY RELATIONSHIPS AND A REACTION MECHANISM FORMUTAGENIC N-NITROSO DERIVATIVES OF GLYCOSYLAMINES AND AMADORI COMPOUNDS - MODELSUBSTANCES FOR N-NITROSATED EARLY MAILLARD REACTION PRODUCTS, FOOD CHEM.TOXICOL. 25(9):669-680, 1987"
+10595-95-6,EPA1,1,-1,,CCN(C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+141-04-8,EPA1,0,-1,,CC(C)COC(=O)CCCCC(=O)OCC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+65-86-1,EPA3,0,-1,"CAOROTATE,CHOLINEOR,DEANOOROT,FERROUSOR,LIOROTATE,LYSINOROT,MGOROTATE,ORAZAMIDE,OROTATE,OROTATEME,K-OROTATE,ZNOROTATE",OC(=O)c1cc(O)nc(O)n1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+NOCAS_M70,EPA1,1,-1,,C(CCOC[C@H]1CO1)COC[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+148193-34-4,CCRIS,1,-1,,COc1nsc2ccc(OCC3CO3)cc12,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+16301-26-1,CCRIS,0,-1,,CCN=[N+]([O-])CC,"LIJINSKY,W, ANDREWS,AW, ELESPURU,RK AND FARRELLY,JG, LACK OF GENETICAND IN VITRO METABOLIC ACTIVITY OF POTENTLY CARCINOGENIC AZOXYALKANES, MUTAT.RES. 157(1):23-27, 1985"
+91991-21-8,CCRIS,0,-1,,CCCC(=O)Nc1snc2ccc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+98-15-7,VITIC,0,-1,,FC(F)(F)c1cccc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+155379-81-0,CCRIS,0,-1,,CC(C)c1cc(N)cc(c1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
+121-90-4,VITIC,1,-1,,[O-][N+](=O)c1cccc(c1)C(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+607-91-0,VITIC,0,-1,"MYRISTICI",COc1cc(CC=C)cc2OCOc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+57491-68-6,EPA1,1,-1,,Nc1ccccc1SCSc2ccccc2N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16219-98-0,EPA2,1,-1,,CN(N=O)c1ccccn1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+6344-66-7,EPA1,1,-1,"AMINFLUO2",Nc1ccc2Cc3ccccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+136587-13-8,EPA1,1,-1,,NCCCNCCCCN(CCCN)N(O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4003-94-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=C\c2ccccc2)cc1,"MULLEN,CA, RASHID,KA AND MUMMA,RO, MUTAGENIC POTENCY OF SOMECONJUGATED NITROAROMATIC COMPOUNDS AND ITS RELATIONSHIP TO STRUCTURE, MUTAT.RES. 188(4): 267-274, 1987"
+513-37-1,VITIC,1,-1,,CC(=CCl)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+78914-74-6,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccccc2COC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+462-95-3,EPA1,0,-1,,CCOCOCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M366,EPA1,0,1,,C[C@@H]1CC[C@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@H]5CC=C6C[C@H](CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]7O)N2C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+59865-13-3,VITIC,0,-1,"CICLOSPOR,DR9602620",CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+101-02-0,VITIC,0,-1,,O(P(Oc1ccccc1)Oc2ccccc2)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+123-28-4,EPA1,0,-1,,CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+92-55-7,CCRIS,1,-1,,CC(=O)OC(OC(=O)C)c1oc(cc1)[N+](=O)[O-],"NI,Y, HEFLICH,RH, KADLUBAR,FF AND FU,PP, MUTAGENICITY OF NITROFURANSIN SALMONELLA TYPHIMURIUM TA98, TA98NR AND TA98/1,8DNP, MUTAT. RES.192(1):15-22, 1987"
+2160-93-2,EPA1,0,-1,,CC(C)(C)N(CCO)CCO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+199536-64-6,CCRIS,1,-1,,OC1OC(=O)C(=C1CBr)Br,"LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENTS,CHEM. RES. TOXICOL.10(12):1427-1436, 1997"
+220168-41-2,CCRIS,1,-1,,COc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+85-60-9,EPA1,0,-1,,CCCC(c1cc(c(O)cc1C)C(C)(C)C)c2cc(c(O)cc2C)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+120693-41-6,CCRIS,1,-1,,CCc1c2ccccc2cc3c4C5OC5C(O)C(O)c4ccc13,"GLATT,H, HARVEY,RG, PHILLIPS,DH, HEWER,A AND GROVER,PL, INFLUENCE OFTHE ALKYL SUBSTITUENT ON MUTAGENICITY AND COVALENT DNA BINDING OF BAY REGIONDIOL-EPOXIDES OF 7-METHYL- AND 7-ETHYLBENZ[A]ANTHRACENE IN SALMONELLA AND V79CHINESE HAMSTER CELLS, CANCER RES. 49(7):1778-1782, 1989"
+125-33-7,VITIC,1,-1,"PRIMIDONE",CCC1(C(=O)NCNC1=O)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+138835-34-4,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3c4ccccc4[n+]([O-])c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+89786-04-9,CCRIS,0,-1,,CC1(Cn2ccnn2)C(N3C(CC3=O)S1(=O)=O)C(=O)O,"OHUCHIDA,A, TANIGUTI,A, KOUCHI,Y, MAEDA,Y, KASHIHARA,A AND OMAE,S,MUTAGENICITY TESTS OF TAZOBACTAM/PIPERACILLIN, TAZOBACTAM AND PIPERACILLIN, J.TOXICOL. SCI. 19(SUPPL. 2):263-280, 1994"
+13603-07-1,EPA3,1,-1,,C[C@H]1CCCN(C1)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+1947-37-1,CCRIS,0,-1,,CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(Cc3ccccc3)C(=O)N,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
+637-92-3,VITIC,0,-1,,CCOC(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+33372-39-3,CCRIS,1,-1,,OCCN(CCO)c1nc(nc2ccccc12)c3ccc(s3)[N+](=O)[O-],"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+103-80-0,EPA1,1,-1,,ClC(=O)Cc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101901-08-0,CCRIS,0,-1,,CCC1(CC(=O)O)OCCc2c1[nH]c3c(cccc23)C(C)O,"IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITY OF ETODOLAC, OYO YAKURI40(6):747-757, 1990"
+70-11-1,EPA1,0,-1,,BrCC(=O)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54755-21-4,CCRIS,1,-1,,Cc1ccc2cccc(c2c1)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
+611-22-3,EPA1,1,-1,,Cc1ccccc1NO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1135-24-6,CCRIS,0,-1,"FERULATMG",COc1cc(\C=C\C(=O)O)ccc1O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y96"
+21416-67-1,CCRIS,0,-1,"ICRF-186",CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,"ALBANESE,R AND WATKINS,PA, THE MUTAGENIC ACTIVITY OF RAZOXANE (ICRF159): AN ANTICANCER AGENT, BR. J. CANCER 52(5):725-731, 1985"
+77996-03-3,CCRIS,1,-1,,CN1c2ccccc2C(=O)c3c(O)cc4OC(Cc4c13)C5(C)CO5,"PAULINI,H AND SCHIMMER,O, MUTAGENICITY TESTING OF RUTACRIDONE EPOXIDEAND RUTACRIDONE, ALKALOIDS IN RUTAGRAVEOLENS L., USING THE SALMONELLA/MICROSOMEASSAY, MUTAGENESIS 4(1):45-50, 1989"
+112575-91-4,EPA1,1,-1,,O=C1C=C2c3cc4ccccc4cc3c5cccc(C1=O)c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+57-63-6,CCRIS,0,1,,CC12CCC3C(CCc4cc(O)ccc34)C1CCC2(O)C#C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
+75-83-2,VITIC,0,-1,,CCC(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+213-46-7,EPA1,1,-1,"PICENE",c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+159092-76-9,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c1cc(c3cccc(c23)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+NOCAS_M21,EPA1,1,-1,,C[C@@H](O)CN(C[C@H](O)CO)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7779-77-3,VITIC,0,-1,,CC(C)COC(=O)c1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+357204-49-0,CCRIS,1,-1,,COc1cccc(c1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+509-93-3,CCRIS,0,-1,,CC1CCC2C(OC(=O)C2=C)C3(C)C1C=CC3=O,"ALARD,F, STIEVENART,C, VANPARYS,P, THILEMANS,L AND GREERTS,S, TOXICITYAND MUTAGENICITY OF THE MOLLUSCICIDAL PLANT AMBROSIA MARITIMA L., DRUG CHEM.TOXICOL. 14(4):353-373, 1991"
+70021-98-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3c4ccccc4cc5ccc1c2c35,"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
+139347-89-0,CCRIS,1,-1,,Cc1c(C)c2c3C4OC4C(O)C(O)c3ccc2c5ccccc15,"MISRA,B, AMIN,S AND HECHT,SS, DIMETHYLCHRYSENEDIOL EPOXIDES:MUTAGENICITY IN SALMONELLA TYPHIMURIUM, TUMORIGENICITY IN NEWBORN MICE, ANDREACTIVITY WITH DEOXYADENOSINE IN DNA, CHEM. RES. TOXICOL. 5(2):248-254,1992"
+120812-48-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3ccccc3c4c(ccc5ccc1c2c45)[N+](=O)[O-],"FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989"
+23434-96-0,CCRIS,0,-1,"FENCLONME",COC(=O)C(N)Cc1ccc(Cl)cc1,"STRAUKAS,J AND CHAUSTOVA,L, EVALUATION OF GENOTOXITY AND MUTAGENICITYOF DL-P-CHLOROPHENYLALANINE, ITS METHYL ESTER AND SOME N-ACYL DERIVATIVES, ACTABIOL. HUNG. 52(1):171-178, 2001"
+NOCAS_M290,EPA1,1,-1,,N1[C@@H]2[C@H]1c3c(c4ccccc24)c5ccccc5c6ccccc36,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+61434-48-8,CCRIS,0,-1,,COc1cc2C(=O)c3ccccc3C(=O)c2c(OC)c1CO,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
+114460-39-8,EPA1,1,-1,,Cc1nc2ccc3ccc4ccc(O)cc4c3c2n1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+42924-53-8,EPA1,0,-1,"BRL-18725",COc1ccc2cc(CCC(=O)C)ccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16156-53-9,CCRIS,1,-1,,CC(C)COS(=O)(=O)C,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
+528-45-0,EPA1,1,-1,,OC(=O)c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+89784-39-4,EPA1,1,-1,,CC(=O)N[C@@H](CS\C(=C(/Cl)\C(=C(Cl)Cl)Cl)\Cl)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2381-21-7,VITIC,1,-1,,Cc1ccc2ccc3cccc4ccc1c2c34,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4164-28-7,EPA1,1,-1,,CN(C)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101-14-4,VITIC,1,-1,,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+88847-41-0,CCRIS,1,-1,,OC1C2OC2c3c(ccc4c3ccc5ccc(O)cc45)C1O,"GLATT,H, SEIDEL,A, BOCHNITSCHEK,W, MARQUARDT,H, MARQUARDT,H,HODGSON,RM, GROVER,PL AND OESCH,F, MUTAGENIC AND CELL-TRANSFORMING ACTIVITIES OFTRIOL-EPOXIDES AS COMPARED TO OTHER CHRYSENE METABOLITES, CANCER RES. 46(9):4556-4565, 1986"
+153117-10-3,CCRIS,1,-1,,CCCCN(CC(CO)OCc1ccccc1)N=O,"YAGUCHI,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENIC ACTIVITIESOF CHIRAL EPOXIDES, HALLIDES, AND N-NITROSAMINES, BIOL. PHARM. BULL.16(9):942-944, 1993"
+146795-29-1,CCRIS,1,-1,,Cc1ccc(NC(=O)c2csc(c2)[N+](=O)[O-])cc1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+64920-31-6,EPA1,1,-1,,O[C@@H]1C=Cc2c(ccc3c2ccc4ccccc34)[C@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2892-51-5,EPA1,0,-1,"SQUARATE",OC1=C(O)C(=O)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107534-94-1,EPA1,1,-1,,C[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCCc5ccc(cc5)N(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+20846-00-8,EPA1,1,-1,,CC(=[N+]([O-])[O-])C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60883-97-8,CCRIS,1,-1,,Cc1ccc(cc1)S(=O)(=O)N2C3C2c4ccccc4c5ccccc35,"STARK,AA, ZEIGER,E, SHTELZER,S, SHERADSKY,T, LIFSHITZ,Y AND BLUM,J,STRUCTURE-ACTIVITY RELATIONSHIPS IN THE MUTAGENICITY OF N-SUBSTITUTEDDERIVATIVES OF PHENANTHRENE-9,10-IMINE, MUTAGENESIS 1(1):35-39, 1986"
+4637-56-3,EPA3,1,-1,"HOAMINQUI",ONc1cc[n+]([O-])c2ccccc12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+138580-46-8,CCRIS,1,-1,,CC1=CC(=O)c2[nH]c(C)c3c4ccccc4nc3c2C1=O,"MIN,S, HELISSEY,P, CALLAIS,F, GIORGI-RENAULT,S AND FESTY,B, STRUCTURE-MUTAGENICITY RELATIONSHIPS IN A SERIES OF INDOLO[3,2-C]QUINOLINE-1,4-DIONES THATHAVE SHOWN CYTOTOXIC PROPERTIES ON LEUKEMIA CELLS, MUTAT. RES. 280(4):225-231,1992"
+159092-72-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3cccc(c3c2c1)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+510-15-6,VITIC,0,-1,"CHLOROBEN",CCOC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+109380-31-6,CCRIS,1,-1,,CCOC(=O)C(C#N)c1snc2c(cccc12)[N+](=O)[O-],"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+66789-80-8,CCRIS,0,-1,,OC(=O)CC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984"
+4251-89-2,EPA1,1,-1,"ICR-292",CCN(CCCl)CCCNc1c2ccccc2nc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1194-65-6,EPA1,0,-1,,Clc1cccc(Cl)c1C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+57835-92-4,CCRIS,1,-1,,[O-][N+](=O)c1cc2cccc3ccc4cccc1c4c23,"WATANABE,T, TAKASHIMA,M, KASAI,T AND HIRAYAMA,T, COMPARISON OF THEMUTATIONAL SPECIFICITY INDUCED BY ENVIRONMENTAL GENOTOXIN NITRATED POLYCYCLICAROMATIC HYDROCARBONS IN SALMONELLA TYPHIMURIUM HIS GENES, MUTAT. RES.394(1-3):103-112, 1997"
+65445-60-5,EPA3,1,-1,,Cl[C@H]1CCCN(C1)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+30489-67-9,CCRIS,1,-1,,Cn1c(N)nc2cc3ccccc3cc12,"VIKSE,R, HATCH,FT, WINTER,NW, KNIZE,MG, GRIVA,S AND FELTON,JS,STRUCTURE-MUTAGENICITY RELATIONSHIPS OF FOUR AMINO-IMIDAZONAPHTHYRIDINES ANDIMIDAZOQUINOLINES, ENVIRON. MOL. MUTAGEN. 26(1):79-85, 1995"
+192705-54-7,CCRIS,1,-1,,CC(=O)Nc1ccc2c3cc(O)ccc3c4cccc1c24,"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
+13195-64-7,CCRIS,0,-1,,CC(C)OC(=O)CC(=O)OC(C)C,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+1193-24-4,EPA3,0,-1,,Oc1cc(O)ncn1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+84434-45-7,EPA1,1,-1,,Cc1ccccc1N=Nc2ccc(N)c(C)c2N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+35203-91-9,EPA1,0,-1,,NS(=O)(=O)c1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+349-95-1,EPA1,0,-1,,OCc1ccc(cc1)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+634-90-2,VITIC,0,-1,,Clc1cc(Cl)c(Cl)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6112-76-1,EPA1,1,-1,"MERCAPURI,MERCAPTNA",Sc1[nH]cnc2ncnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+139627-44-4,CCRIS,1,-1,,Cc1cccc2c1cc(C)c3c4C5OC5C(O)C(O)c4ccc23,"MISRA,B, AMIN,S AND HECHT,SS, DIMETHYLCHRYSENEDIOL EPOXIDES:MUTAGENICITY IN SALMONELLA TYPHIMURIUM, TUMORIGENICITY IN NEWBORN MICE, ANDREACTIVITY WITH DEOXYADENOSINE IN DNA, CHEM. RES. TOXICOL. 5(2):248-254,1992"
+645-00-1,VITIC,0,-1,,[O-][N+](=O)c1cccc(I)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+120-61-6,VITIC,0,-1,,COC(=O)c1ccc(cc1)C(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+20970-16-5,CCRIS,1,-1,,NNc1nncc2ncccc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+860-22-0,EPA2,0,-1,"INDIGO-CA,METHEINDI",Oc1c([nH]c2ccc(cc12)S(=O)(=O)O)C3=Nc4ccc(cc4C3=O)S(=O)(=O)O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+56413-75-3,CCRIS,1,-1,,NNc1ccccc1[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+87-60-5,VITIC,0,-1,,Cc1c(N)cccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+107-87-9,VITIC,0,-1,,CCCC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+160543-02-2,CCRIS,1,-1,,Cc1c2ccc3ccccc3c2nc4ccc(CO)cc14,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
+1195-92-2,CCRIS,0,-1,"LIMONENOX",CC(=C)C1CCC2(C)OC2C1,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+51-12-7,EPA3,1,-1,"NIALAMIDE",O=C(CCNNC(=O)c1ccncc1)NCc2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+134874-62-7,CCRIS,1,-1,,[O-][N+](=O)c1cc(c2c3ccccc3c4cccc5ccc1c2c45)[N+](=O)[O-],"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
+120-58-1,EPA2,0,-1,"ISOSAFROL",C\C=C\c1ccc2OCOc2c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+80984-67-4,CCRIS,1,-1,,N1C2C1c3cc4c(cc3c5ccccc25)C6NC6c7ccccc47,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+80-56-8,EPA1,0,-1,,CC1=CC[C@H]2C[C@@H]1C2(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+119143-41-8,CCRIS,0,-1,,OC1C=Cc2ccc3ncccc3c2C1O,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
+18708-70-8,VITIC,0,-1,,[O-][N+](=O)c1c(Cl)cc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+16069-36-6,CCRIS,0,-1,"DICY18CR6",C1CCC2OCCOCCOC3CCCCC3OCCOCCOC2C1,"ARENAZ,P, BITTICKS,L, PANNELL,K AND GARCIA,S, GENOTOXIC POTENTIAL OFCROWN ETHERS IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 4(6), 437-8, 1989"
+136911-37-0,CCRIS,1,-1,,CN1CCN=N1,"SMITH,RH,JR, WLADKOWSKI,BD, TAYLOR,JE, THOMPSON,EJ, PRUSKI,B,KLOSE,JR, ANDREWS,AW AND MICHEJDA,CJ, ACID-CATALYZED DECOMPOSITION OF1-ALKYLTRIAZOLINES: A MECHANISTIC STUDY, J. ORG. CHEM. 58(8):2097-2103,1993"
+5332-73-0,EPA1,0,-1,,COCCCN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+612-62-4,EPA1,0,-1,,Clc1ccc2ccccc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105777-13-7,CCRIS,1,-1,,OC1C=CC2=C(C1O)c3cccc4cccc2c34,"BABSON,JR, RUSSO-RODRIGUEZ,SE, WATTLEY,RV, BERGSTEIN,PL, RASTETTER,WH,LIBER,HL, ANDON,BM, THILLY,WG AND WOGAN,GN, MICROSOMAL ACTIVATION OFFLUORANTHENE TO MUTAGENIC METABOLITES, TOXICOL. APPL. PHARMACOL. 85(3):355-366,1986"
+67019-21-0,CCRIS,0,-1,,CCCC(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+5989-27-5,EPA1,0,-1,,CC(=C)[C@H]1CCC(=CC1)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+134-81-6,EPA1,0,-1,"BENZIL",O=C(C(=O)c1ccccc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13177-27-0,EPA1,1,-1,,Nc1cccc2c3cccc4cccc(c12)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+139259-96-4,CCRIS,1,-1,,CC(=O)ON(OCc1ccc(Cl)cc1)C(=O)c2ccccc2,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+120-23-0,EPA1,0,-1,,OC(=O)COc1ccc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2177-18-6,EPA1,0,-1,,C=COC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+119-64-2,VITIC,0,-1,"TETRALIN",C1CCc2ccccc2C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7235-40-7,VITIC,1,-1,"CAROTENEB",C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+24602-86-6,VITIC,0,-1,"TRIDEMORP",CCCCCCCCCCCCCN1CC(C)OC(C)C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+580-19-8,EPA1,1,-1,,Nc1ccc2cccnc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+772-43-0,CCRIS,1,-1,,N\C(=N/O)\c1oc(cc1)[N+](=O)[O-],"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+191-24-2,EPA1,1,-1,,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+126831-76-3,CCRIS,1,-1,,BrCc1ccc2c3cccc4cccc(c2c1)c34,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):291-302,1991"
+106-94-5,CCRIS,0,-1,,CCCBr,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+61-57-4,CCRIS,1,-1,"NIRIDAZOL",[O-][N+](=O)c1cnc(s1)N2CCNC2=O,"SHUBBER,EK, JACOBSON-KRAM,D AND WILLIAMS,JR, COMPARISON OF THE AMESASSAY AND THE INDUCTION OF SISTER CHROMATID EXCHANGES: RESULTS WITH TENPHARMACEUTICALS AND FIVE SELECTED AGENTS, CELL BIOL. TOXICOL. 2(3):379-399,1986"
+633-96-5,EPA1,0,-1,"ACIDORANG",Oc1ccc2ccccc2c1N=Nc3ccc(cc3)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M587,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)OC[C@H](CC)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+141-43-5,VITIC,0,-1,"ETHANOLAM",NCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+143-27-1,VITIC,0,-1,"HETAFLUR,HEXADECYL",CCCCCCCCCCCCCCCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+16169-17-8,EPA1,1,-1,,ONc1ccccc1c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+125239-65-8,EPA1,1,-1,,COc1cc2nc3cc(N)ccc3nc2cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16757-82-7,EPA1,1,-1,,Cc1cc2ccc3cc4ccccc4c5ccc(c1)c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50474-48-1,CCRIS,1,-1,,ONc1ncnc2c1ncn2Cc3ccccc3,"GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993"
+141890-75-7,CCRIS,1,-1,,Nc1nc2c(ccc3ncccc23)s1,"KROPKO,ML, JAEN,JC, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,CHEMICAL PURITY AND MUTAGENICITY: CASE STUDY OF A DRUG IN DEVELOPMENT, MUTAT.RES. 281(4):233-238, 1992"
+220168-56-9,CCRIS,1,-1,,CC(C)(C)c1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+125276-71-3,CCRIS,0,-1,,OC1C2OC2c3c(ccc4nc5c(ccc6ccccc56)cc34)C1O,"WOOD,AW, CHANG,RL, KATZ,M, CONNEY,AH, JERINA,DM, SIKKA,HC, LEVIN,W ANDKUMAR,S, MUTAGENICITY OF DIHYDRODIOLS AND DIOL EXPOXIDES OF DIBENZ[A,H]ACRIDINEIN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 49(24, PT.1):6981-4,1989"
+476-57-3,EPA1,1,-1,,COc1cc(O)c2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+84-75-3,VITIC,0,-1,,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3351-31-3,EPA1,1,-1,,Cc1ccc2ccc3c4ccccc4ccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+113163-22-7,CCRIS,1,-1,,OC1C2OC2c3c(ccc4cccnc34)C1O,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
+126572-78-9,EPA1,1,-1,,OC\C(=C(\Cl)/C(=O)O)\C(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51-18-3,VITIC,1,-1,"TRETAMINE",C1CN1c2nc(nc(n2)N3CC3)N4CC4,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+146795-48-4,CCRIS,1,-1,,CN(C(=O)c1csc(c1)[N+](=O)[O-])c2ccccc2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+111-14-8,VITIC,0,-1,"HEPTANOAT,JM-300",CCCCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3468-63-1,EPA3,1,-1,,Oc1ccc2ccccc2c1N=Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+102421-85-2,CCRIS,0,-1,,OC1=C(O)C23CCCCC2(O3)c4cc5ccc6ccccc6c5nc14,"WOOD,AW, CHANG,RL, KATZ,M, CONNEY,AH, JERINA,DM, SIKKA,HC, LEVIN,W ANDKUMAR,S, MUTAGENICITY OF DIHYDRODIOLS AND DIOL EXPOXIDES OF DIBENZ[A,H]ACRIDINEIN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 49(24, PT.1):6981-4,1989"
+90-46-0,EPA1,1,-1,"XANTHYDRO",OC1c2ccccc2Oc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+25953-06-4,VITIC,0,-1,,CCN(CC)c1ccc(N=O)c(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+64099-25-8,CCRIS,1,-1,,COc1nsc2c(cccc12)[N+](=O)[O-],"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+115688-97-6,CCRIS,1,-1,"PD-128483",CN1CCC=C2C1CCc3sc(N)nc23,"KROPKO,ML, JAEN,JC, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,CHEMICAL PURITY AND MUTAGENICITY: CASE STUDY OF A DRUG IN DEVELOPMENT, MUTAT.RES. 281(4):233-238, 1992"
+NOCAS_M487,EPA1,0,-1,,CC(C)(N)[C@@H]1CC[C@](C)(N)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+132742-03-1,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3cc4CCC=Cc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+29964-84-9,VITIC,0,-1,,CC(C)CCCCCCCOC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+129-03-3,EPA1,0,-1,"CYPROHEPT,CYPROHCYC,CYPROHHCL,CYPROHPYP,CYRROHACE",CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99-57-0,EPA2,1,-1,,Nc1cc(ccc1O)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+106626-55-5,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2nc3ccccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75-12-7,VITIC,0,-1,"FORMAMIDE",NC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3025-42-1,CCRIS,1,-1,,CCN(CC)c1ccc(cc1)N=Nc2ccc(cc2Cl)[N+](=O)[O-],"ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994"
+52-52-8,VITIC,0,-1,"CYCLOLEUC",NC1(CCCC1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+207-08-9,VITIC,1,-1,,c1ccc2cc3c(cc2c1)c4cccc5cccc3c45,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5737-13-3,EPA1,1,-1,,O=C1c2cccc3ccc4cccc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+19727-83-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2CCNc2c1,"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
+135086-94-1,EPA1,1,-1,,COc1ccc(\C=N\n2nnc3c4ccccc4nc3c2O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109-99-9,VITIC,0,-1,"TETRAHYFU",C1CCOC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+72755-25-0,CCRIS,0,-1,,CC1C(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC(=O)C1=C)C23,"RUBIOLO,P, PIETERS,L, CALOMME,M, BICCHI,C, VLIETINCK,A AND VANDENBERGHE,D, MUTAGENICITY OF PYRROLIZIDINE ALKALOIDS IN THE SALMONELLATYPHIMURIUM/MAMMALIAN MICROSOME SYSTEM, MUTAT. RES. 281(2):143-147,1992"
+104226-21-3,CCRIS,0,-1,,Cc1cc(ccc1N=Nc2ccc(N)cc2)N(CCO)CCO,"SHAHIN,MM, EVALUATION OF THE MUTAGENICITY OF AZO DYES IN SALMONELLATYPHIMURIUM: A STUDY OF STRUCTURE-ACTIVITY RELATIONSHIPS, MUTAGENESIS 4(2):115-125, 1989"
+99-73-0,EPA1,0,-1,"BRPHENBRP",BrCC(=O)c1ccc(Br)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99523-61-2,CCRIS,0,-1,,CCCC(=O)Nc1snc2ccc(C)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+33956-49-9,CCRIS,0,-1,,C\C=C\C=C\CCCCCCCO,"ABDEL-GHANI,SB, MARTINEZ-LOPEZ,E, PEREZ-PERTEJO,Y, BAYOUMI,AE,GARCIA-FERNANDEZ,A, BALANA-FOUCE,R AND ORDONEZ,D, CYTOTOXICITY AND MUTAGENICITYOF FOUR INSECT PHEROMONES IN CHO-K1 CELLS, BULL. ENVIRON. CONTAMIN. TOXICOL.73(6):963-970, 2004"
+111712-48-2,CCRIS,0,-1,,CC(C)(Br)C(Br)COP(=O)(OCC(Br)C(C)(C)Br)OCC(Br)C(C)(C)Br,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
+62966-21-6,CCRIS,0,-1,,CC(=O)CC(=O)\C=C\C(=O)O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y85"
+19900-72-2,CCRIS,0,-1,,CCc1cc(Cc2cc(C)c(N)c(CC)c2)cc(C)c1N,"KUGLER-STEIGMEIER,ME, FRIEDERICH,U, GRAF,U, LUTZ,WK, MAIER,P ANDSCHLATTER,CH, GENOTOXICITY OF ANILINE DERIVATIVES IN VARIOUS SHORT-TERM TESTS,MUTAT. RES. 211(2):279-289, 1989"
+NOCAS_M267,EPA1,1,-1,,CC(=C[C@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(=C2C)CC=C)C1(C)C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95-50-1,VITIC,0,-1,"DICLBENZO",Clc1ccccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+94-62-2,CCRIS,0,-1,"PIPERINE",O=C(\C=C\C=C\c1ccc2OCOc2c1)N3CCCCC3,"KAREKAR,VR, MUJUMDAR,AM, JOSHI,SS, DHULEY,J, SHINDE,SL ANDGHASKADBI,S, ASSESSMENT OF GENOTOXIC EFFECT OF PIPERINE USING SALMONELLATYPHIMURIUM AND SOMATIC AND GERM CELLS OF SWISS ALBINO MICE, ARZNEIM.-FORSCH.46(1):972-975, 1996"
+67019-19-6,CCRIS,1,-1,,ClCC(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+107-99-3,EPA1,1,-1,,CN(C)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109-77-3,VITIC,0,-1,,N#CCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+99585-29-2,CCRIS,1,-1,,Oc1cccc2Cc3cc(ccc3c12)[N+](=O)[O-],"CUI,XS, BERGMAN,J AND MOLLER,L, PRENEOPLASTIC LESIONS, DNA ADDUCTFORMATION AND MUTAGENICITY OF 5-,7- AND 9-HYDROXY-2-NITROFLUORENE, METABOLITESOF THE AIR POLLUTANT 2-NITROFLUORENE, MUTAT. RES. 369(3-4):147-156,1996"
+3671-71-4,EPA1,1,-1,,ON(C(=O)c1ccccc1)c2ccc3c(Cc4ccccc34)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111-46-6,VITIC,0,-1,"DIETGLYCO",OCCOCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+64-77-7,VITIC,0,-1,"TOLBUTAMI,TOLBUTPHE,TOLBUTANA",CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+462-06-6,VITIC,1,-1,,Fc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2371-42-8,CCRIS,0,-1,"MEISOBNOR",CC1(C)C2CCC1(C)C(C)(O)C2,"DIONIGI,CP, LAWLOR,TE, MCFARLAND,JE AND JOHNSEN,PB, EVALUATION OFGEOSMIN AND 2-METHYLISOBORNEOL ON THE HISTIDINE DEPENDENCE OF TA98 AND TA100SALMONELLA TYPHIMURIUM TESTER STRAINS, WATER RES. 27(11):1615-1618,1993"
+115781-40-3,CCRIS,0,-1,,Cc1cnc2ccc3c(nc(NS(=O)(=O)O)n3C)c2n1,"TURESKY,RJ, AESCHBACHER,HU, WUERZNER,HP, SKIPPER,PL ANDTANNENEBAUM,SR, MAJOR ROUTES OF METABOLISM OF THE FOOD-BORNE CARCINOGEN2-AMINO-3,8-DIMETHYLIMIDAZO [4,5-F]QUINOXALINE IN THE RAT CARCINOGENESIS9(6):1043-1048, 1988"
+4074-88-8,VITIC,0,-1,,C=CC(=O)OCCOCCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+122-97-4,EPA1,0,-1,"PHEPROOL3",OCCCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+70249-46-6,EPA1,0,-1,,OCc1ccc2c3ccccc3c4cccc1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+610-88-8,CCRIS,0,-1,"TENUAZONA,TENUAZONN",CCC(C)C1NC(=O)C(=C1O)C(=O)C,"SCHRADER,TJ CHERRY,W SOPER,K LANGLOIS,I AND VIJAY,HM, EXAMINATION OFALTERNARIA ALTERNATA MUTAGENICITY AND EFFECTS OF NITROSYLATION USING THE AMESSALMONELLA TEST, TERATOG., CARCINOG., MUTAGEN. 21(4):261-274, 2001"
+16757-80-5,EPA1,1,-1,,Cc1cc2cccc3ccc4cc5ccccc5c1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+759-94-4,VITIC,0,-1,,CCCN(CCC)C(=O)SCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+684-93-5,EPA1,1,-1,"MENOSOURE",CN(N=O)C(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M142,EPA1,1,-1,,C=CC(=O)N(C[C@H]1CO1)C[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M285,EPA1,1,-1,,C[C@@H]1CNC[C@@H](C)O1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+100-47-0,VITIC,0,-1,,N#Cc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+106636-50-4,CCRIS,1,-1,,Cc1ccc(cc1)c2nc3SCCn3c2[N+](=O)[O-],"HRELIA,P, PAOLINI,M, BIAGI,GL AND CANTELLI-FORTI,G, THE DIRECT-ACTINGMUTAGENICITY OF NITROIMIDAZO[2,1-B]THIAZOLES IN SALMONELLA TYPHIMURIUM,TERATOG., CARCINOG., MUTAGEN. 6(6):511-519, 1986"
+159092-78-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(cc3c(cccc3c2c1)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+123-30-8,VITIC,0,-1,"AMINOPHEL",Nc1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+104-83-6,EPA1,0,-1,,ClCc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+79455-30-4,CCRIS,0,-1,"NICARAVEN",CC(CNC(=O)c1cccnc1)NC(=O)c2cccnc2,"INOUE,M, HORIUCHI,K, FUKUDA,T, FUKUDA,A AND MARUTANI,K, MUTAGENICITYSTUDY ON AVS, YAKURI TO CHIRYO 23(SUPPL. 1):207-212, 1995"
+1070-11-7,EPA1,0,-1,,CC[C@H](CO)NCCN[C@H](CC)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7467-29-0,EPA1,1,-1,,Cc1ccccc1N=Nc2cc(C)c(N)cc2N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+122-19-0,VITIC,0,-1,"BENDMAMCL",CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+36508-80-2,CCRIS,0,-1,,CN1C(CCC1=O)c2ccc[n+]([O-])c2,"DOOLITTLE,DJ, WINEGAR,R, LEE,CK, CALDWELL,WS, HAYES,AW ANDDEBETHIZY,JD, THE GENOTOXIC POTENTIAL OF NICOTINE AND ITS MAJOR METABOLITES,MUTAT. RES. 344(3,4):95-102, 1995"
+2997-92-4,EPA1,1,-1,,CC(C)(N=NC(C)(C)C(=N)N)C(=N)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+155164-66-2,CCRIS,0,-1,,ClC1=C(Cl)C(=O)N(N=C1)C(=O)c2ccccc2,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
+2608-48-2,VITIC,1,-1,,[O-][N+](=O)c1ccc(\C=C\C=C\C=O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+880-93-3,CCRIS,1,-1,,Cc1ccc(c2ccccc12)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
+93-15-2,VITIC,0,-1,"MEEUGENOL",COc1ccc(CC=C)cc1OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+23045-35-4,CCRIS,1,-1,,Nc1c2ccccc2nc3ccc(cc13)[N+](=O)[O-],"TOMOSAKA,H, OMATA,S, HASEGAWA,E AND ANZAI,K, THE EFFECTS OFSUBSTITUENTS INTRODUCED INTO 9-AMINOACRIDINE ON FRAMESHIFT MUTAGENICITY AND DNABINDING AFFINITY, BIOSCI., BIOTECHNOL., BIOCHEM. 61(7):1121-1125,1997"
+86-73-7,VITIC,0,-1,"FLUORENE",C1c2ccccc2c3ccccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+151455-09-3,CCRIS,0,-1,,COc1cc(OC)c2cc(c3c(cc4OCOc4c3c2c1)C(=O)O)[N+](=O)[O-],"PISTELLI,L, NIERI,E, BILIA,AR, MARSILI,A AND SCARPATO,R, CHEMICALCONSTITUENTS OF ARISTOLOCHIA RIGIDA AND MUTAGENIC ACTIVITY OF ARISTOLOCHIC ACIDIV, J. NAT. PROD. 56(9):1605-1608, 1993"
+2782-57-2,EPA1,0,-1,,Oc1nc(Cl)nc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+22338-69-8,CCRIS,0,-1,,CC12CCCC(C)(C1CCC34CC(CCC23)C(=C)C4O)C(=O)O,"PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) AND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986"
+28564-83-2,CCRIS,1,-1,,CC1=C(O)C(=O)C(O)CO1,"HIRAMOTO,K, NASUHARA,A, MICHIKOSHI,K, KATO,T AND KIKUGAWA,K, DNASTRAND-BREAKING ACTIVITY AND MUTAGENICITY OF2,3-DIHYDRO-3,5-DIHYDROXY-6-METHYL-4H-PYRAN-4-ONE (DDMP), A MAILLARD REACTIONPRODUCT OF GLUCOSE AND GLYCINE, MUTAT. RES. 395(1):47-56, 1997"
+95-78-3,VITIC,1,-1,,Cc1ccc(C)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13558-31-1,CCRIS,0,-1,,Nc1ccc2c(c3ccccc3C(=O)O)c4ccc(N)cc4[o+]c2c1,"WUEBBLES,BJY AND FELTON,JS, EVALUATION OF LASER DYE MUTAGENICITY USINGTHE AMES/ SALMONELLA MICROSOME TEST, ENVIRON. MUTAGEN. 7(4):511-522,1985"
+38914-96-4,EPA1,1,-1,,ClCCNCCCNc1c2ccccc2nc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+155164-57-1,CCRIS,0,-1,,ClC1=C(Cl)C(=O)N(N=C1)S(=O)(=O)c2ccccc2,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
+74407-28-6,CCRIS,0,-1,"SA-672",CSCC(NC(=O)C(C)(C)SC)C(=O)O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON N-(2-MERCAPTO-2-METHYLPROPIONYL)-L-CYSTEINE (SA96), IYAKUHIN KENKYU 16(4):784-792,1985"
+68688-87-9,EPA3,1,-1,,Cc1ccc2cc3c4C=C[C@@H](O)[C@H](O)c4ccc3c5CCc1c25,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+77121-90-5,CCRIS,1,-1,,COC1C(N)CC(OC2CC(O)(Cc3c(O)c4C(=O)c5cccc(OC)c5C(=O)c4c(O)c23)C(=O)CO)OC1C,"THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURIUM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986"
+33069-62-4,EPA1,0,-1,,CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+35212-22-7,EPA1,0,-1,"IPRIFLAVO",CC(C)Oc1ccc2C(=O)C(=COc2c1)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16156-54-0,CCRIS,1,-1,,CCC(C)OS(=O)(=O)C,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
+594-42-3,VITIC,1,-1,,ClSC(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+581-47-5,EPA1,1,-1,,c1ccc(nc1)c2ccncc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+94-36-0,VITIC,0,-1,"BENZOYLPE",O=C(OOC(=O)c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+99-61-6,EPA1,1,-1,"NITROBZAL",[O-][N+](=O)c1cccc(C=O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98-51-1,VITIC,0,-1,,Cc1ccc(cc1)C(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M237,EPA1,1,-1,,C[C@@H]1CCCCN1CCCNCC(=O)Nc2c(C(=O)c3ccccc3F)c(C)nn2C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64-86-8,EPA3,0,-1,,COC1=CC=C2C(=CC1=O)[C@@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+70403-81-5,EPA1,1,-1,,COc1ccc2c(c1)C(=O)c3nccc4cc(OC)c(OC)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+52517-34-7,CCRIS,1,-1,,CN1CC(CBr)CC2C1Cc3c[nH]c4cccc2c34,"GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992"
+81316-80-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3cc4ccccc4cc3c5cccc1c25,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
+145531-24-4,CCRIS,1,-1,,COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccc(cc24)N=N#N,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
+NOCAS_M273,EPA1,1,-1,,C[C@@H](O)c1cc2ccc3cccc4ccc(c1)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+839-90-7,VITIC,0,-1,,OCCN1C(=O)N(CCO)C(=O)N(CCO)C1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+78-95-5,EPA1,0,-1,,CC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101-20-2,VITIC,0,-1,"TRICLOCAR",Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+99-08-1,VITIC,0,-1,,Cc1cccc(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+50-48-6,CCRIS,0,-1,"AMITRIPTY,AMITRYHCL",CN(C)CCC=C1c2ccccc2CCc3ccccc13,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
+105836-99-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2nc3c(cccc3nc2c1)[N+](=O)[O-],"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
+199536-62-4,CCRIS,1,-1,,BrCC1=C(Br)C(=O)OC1,"LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENTS,CHEM. RES. TOXICOL.10(12):1427-1436, 1997"
+98046-73-2,EPA1,1,-1,,ONc1cnc2c(c1)nc3ccccn23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+38514-71-5,EPA2,1,-1,,Nc1nc(cs1)c2oc(cc2)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+16529-56-9,CCRIS,0,-1,,CC(C=C)C#N,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992"
+72-48-0,EPA1,1,-1,"ALIZARIN",Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111574-85-7,EPA1,1,-1,,N[C@@H](CCC(=O)N[C@@H](CSC(=C(Cl)Cl)Cl)C(=O)NCC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17423-48-2,CCRIS,0,-1,,Nc1cccc2ccc3ccccc3c12,"LATER,DW, PELROY,RA, STEWART,DL, MCFALL,T, BOOTH,GM, LEE,ML,TEDJAMULIA,M AND CASTLE,RN, MICROBIAL MUTAGENICITY OF ISOMERIC TWO-, THREE-, ANDFOUR-RING AMINO POLYCYCLIC AROMATIC HYDROCARBONS, ENVIRON. MUTAGEN.6(4):497-515, 1984"
+523-44-4,EPA3,0,-1,,Oc1ccc(N=Nc2ccc(cc2)S(=O)(=O)O)c3ccccc13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+303-34-4,VITIC,1,-1,,CO[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(=C/C)\C)[C@@H]12)C(C)(C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+92072-09-8,EPA1,1,-1,,[O-][N+](=O)c1ccc2c3cccc4ccc(c(c5cccc1c25)c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+118174-26-8,CCRIS,1,-1,,CC(C)(C)OC(=O)N\N=C\C1=CN(O)c2ccccc2N1O,"NUNOSHIBA,T AND NISHIOKA,H, GENOTOXICITY OF QUINOXALINE 1,4-DIOXIDEDERIVATIVES IN ESCHERICHIA COLI AND SALMONELLA TYPHIMURIUM, MUTAT. RES.217(3):203-209, 1989"
+119-47-1,EPA1,0,-1,"DR9601912",Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(O)c(c1)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95933-72-5,CCRIS,1,-1,"AMIDOX",N\C(=N/O)\c1ccc(O)c(O)c1,"MIADOKOVA,E, MACAKOVA,K, PODSTAVKOVA,S AND VLECK,D, GENOTOXICPROPERTIES OF THE NEWLY SYNTHESIZED ANTINEOPLASTIC AGENTS AMIDOX, DIDOX ANDTRIMIDOX, PHARMAZIE 52(7):540-544, 1997"
+81-77-6,VITIC,0,-1,,Oc1c2ccccc2c(O)c3c1ccc4nc5c6C(=O)c7ccccc7C(=O)c6ccc5nc34,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6375-16-2,EPA1,1,-1,,CC(=O)Nc1ccc(C)c(N)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+130536-46-8,CCRIS,0,-1,,C1Cc2cccnc2C3OC13,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
+70140-81-7,CCRIS,0,-1,,CCOP(=S)(OCC(C)C)SCCl,"VLCEK,D, PODSTAVKOVA,S, MIADOKOVA,E AND SISKOVA,A, TESTING OF THEPOTENTIAL MUTAGENIC EFFECT OF CHLORIZOFOS ON BACTERIA, ACTA FAC. RERUM NAT.UNIV. COMENIANAE, GENET. 17:31-36, 1986"
+1071-83-6,VITIC,0,-1,"GLYPHOSAT",OC(=O)CNCP(=O)(O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1126-76-7,CCRIS,1,-1,,C(Cc1ccccc1)C2CO2,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
+99-94-5,VITIC,0,-1,"TOLUATEPA",Cc1ccc(cc1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+50935-04-1,CCRIS,1,-1,,CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)C,"VASIL'EVA,SV, MAKHOVA,EV, EFREMENKOVA,OV AND BARTOSHEVICH,YE:GENOTOXIC AND MUTAGENIC EFFECTS OF ANTITUMOR ANTHRACYCLINES AND AGLYCONES:STUDIES WITH"
+108963-23-1,CCRIS,0,-1,,ClCCC(Br)CBr,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
+64432-06-0,CCRIS,0,-1,,CC1OC(OC2C(O)C(O)C(CO)OC2OC34CCC5C6(C)CCCC(C)(C6CCC5(CC3=C)C4)C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)C(O)C1O,"PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985"
+68162-38-9,CCRIS,0,-1,,COC(=O)\C(=C\c1oc(Br)cc1)\[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+3420-97-1,EPA1,1,-1,"NOPHENETP",CCOc1ccc(cc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+128879-32-3,CCRIS,0,-1,,CN(C)CCN1C=CN(C)C1\C=N\O,"ORNER,G, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF1-(2'-N,N-DIMETHYLAMMONIUMETHYL)-2-HYDROXYIMINOMETHYL-3-METHYLIMIDAZOLIUMDICHLORIDE IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST,LETTERMAN ARMY INSTITUTE OF RESEARCH, LAIR-IR-385:TOXICOLOGYSER-241, JULY1989"
+NOCAS_M300,EPA1,1,-1,,ClC[C@H](Cl)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+585-71-7,CCRIS,0,-1,,CC(Br)c1ccccc1,"BALL,JC AND YOUNG,WC, MUTAGENICITY STUDIES OFALPHA,ALPHA'-DIHALOMETHYLBENZENES, ALPHA-METHYLBENZYL HALIDES, AND1-CHLOROMETHYLPYRENE IN THE AMES ASSAY, MUTAT. RES. 191(2):79-84,1987"
+89-98-5,VITIC,0,-1,,Clc1ccccc1C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+55090-44-3,EPA2,1,-1,,CCCCCCCCCCCCN(C)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+18434-08-7,CCRIS,0,-1,,CCCCCCC(CCCC)COc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(OCC(CCCC)CCCCCC)cc4,"WUEBBLES,BJY AND FELTON,JS, EVALUATION OF LASER DYE MUTAGENICITY USINGTHE AMES/ SALMONELLA MICROSOME TEST, ENVIRON. MUTAGEN. 7(4):511-522,1985"
+119-32-4,VITIC,1,-1,,Cc1ccc(N)cc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M268,EPA1,1,-1,,ClC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1326-03-0,VITIC,0,-1,,CCN(CC)c1ccc2C(=C3C=CC(=[N+](CC)CC)C=C3Oc2c1)c4ccccc4C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+150366-18-0,CCRIS,0,-1,,COCC1CN(C(=O)O1)c2ccc3nc(sc3c2)C(O)CCC#N,"SATO,G ASAKURA,S HAKURA,A TSUTSUI-HIYOSHI,Y KOBAYASHI,N ANDTSUKIDATE,K, ASSESSMENT OF POTENTIAL MUTAGENIC ACTIVITIES OF A NOVELBENZOTHIAZOLE MAO-A INHIBITOR E2011 USING SALMONELLA TYPHIMURIUM YG1029, MUTAT.RES. 472(1-2):163-169, 2000"
+80-63-7,VITIC,1,-1,,COC(=O)C(=C)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+24954-53-8,CCRIS,0,-1,,CNC(=O)ON(C(=O)NC)C(=O)NC,"LEE,MS, LIN,DP AND WANG,CY, MUTAGENICITY OF THE ANTICANCER DRUG,CARACEMIDE, AND RELATED COMPOUNDS FOR SALMONELLA, MUTAT. RES. 172(3):199-209,1986"
+133740-20-2,CCRIS,1,-1,"DR9709873",COc1cc(O)c2c(O)c3C(=O)OC(=Cc3c(OC)c2c1)C,"VARANDA,EA, RADDI,MSG, DE LUZ,DF, ARAUJO,MCP, GIBRAN,SCA, TAKAHASHI,CSAND VILEGAS,W, MUTAGENIC AND CYTOTOXIC ACTIVITY OF AN ISOCOUMARIN (PAEPALANTINE)ISOLATED FROM PAEPALANTHUS VELLOZIOIDES, TERATOG., CARCINOG., MUTAGEN.17(2):85-95, 1997"
+2564-83-2,EPA1,0,-1,,CC1(C)CCCC(C)(C)N1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+119143-42-9,CCRIS,0,-1,,C1Cc2c(ccc3ncccc23)C4OC14,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
+789-47-9,EPA1,1,-1,,Nc1ccc2c(ccc3c4ccccc4ccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111-76-2,VITIC,0,-1,,CCCCOCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+103124-59-0,CCRIS,0,-1,,CCOC(=O)C(=NNc1ccc(cc1OC)c2ccc(NN=C(C(=O)OCC)C(=O)OCC)c(OC)c2)C(=O)OCC,"DE FRANCE,BF, CARTER,MH AND JOSEPHY,PD, COMPARATIVE METABOLISM ANDMUTAGENICITY OF AZO AND HYDRAZONE DYES IN THE AMES TEST, FOOD CHEM. TOXICOL.24(2):165-169, 1986"
+1248-18-6,EPA1,0,-1,,Oc1ccc2ccccc2c1N=Nc3ccc4ccccc4c3S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+86-59-9,EPA1,0,-1,,OC(=O)c1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+83-95-4,EPA1,1,-1,,COc1ccc2c(OC)c3CCOc3nc2c1OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+303-45-7,EPA1,0,-1,"AC-1,GOSSYPOAC,GOSSYPOFO",CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+41934-47-8,EPA1,0,-1,,CCN(CC)c1ccc2C(=CC(=O)Oc2c1)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+192705-53-6,CCRIS,1,-1,,CC(=O)Nc1ccc2c3ccc(O)cc3c4cccc1c24,"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
+106636-49-1,EPA1,1,-1,,[O-][N+](=O)c1c(nc2SCCn12)c3ccc(Cl)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+34801-16-6,EPA3,1,-1,,Nc1nc(cs1)c2ccc(s2)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+66-97-7,EPA1,0,-1,"PSORALEN",O=C1Oc2cc3occc3cc2C=C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+122587-22-8,CCRIS,1,-1,,COC(=O)c1oc(c(Cl)c1Cl)[N+](=O)[O-],"HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995"
+14064-55-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=C\c2ccc(Cl)cc2)cc1,"HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994"
+NOCAS_M110,EPA1,1,-1,,COC(=O)[C@]12O[C@@]1(C)[C@@](C)(O)OC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+924-16-3,EPA1,1,-1,,CCCCN(CCCC)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+74494-65-8,CCRIS,0,-1,,COc1cc(O)c2C(=O)c3c(OC)cc4OC5OCCC5c4c3Oc2c1OC,"MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOME ASSAY, MUTAT. RES.173(3):217-222, 1986"
+9005-65-6,VITIC,0,-1,,CCCCCCCC\C=C\CCCCCCCC(=O)OCCOCC1(OCCOC)OCC(OCCOC)C1OCCOC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+101-61-1,VITIC,1,-1,,CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+584-48-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc(Br)c(c1)[N+](=O)[O-],"KERKLAAN,PRM, BOUTER,S, TE KOPPELE,JM, VERMEULEN,NPE, VAN BLADEREN,PJAND MOHN,GR,MUTAGENICITY OF HALOGENATED AND OTHER SUBSTITUTED DINITROBENZENES INSALMONELLA TYPHIMURIUM TA100 AND DERIVATIVES DEFICIENT IN GLUTATHIONE(TA100/GSH-) AND NITROREDUCTASE (TA100NR), MUTAT. RES. 176(2):171-180,1987"
+32861-85-1,EPA1,0,-1,,COc1cc(Oc2ccc(Cl)cc2Cl)cc(c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2185-92-4,VITIC,1,-1,,Nc1ccccc1c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+622-96-8,EPA1,0,-1,,CCc1ccc(C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+188970-83-4,CCRIS,1,-1,,Oc1cccc2c1c(cc3[nH]c4ccc5ccccc5c4c23)[N+](=O)[O-],"XUE,W, LADOW,K AND WARSHAWSKY,D, SYNTHESIS, CHARACTERIZATION, ANDMUTAGENICITY OF NITRATED 7H-DIBENZO[C,G]CARBAZOLE AND ITS PHENOLIC DERIVATIVES,CHEM. RES. TOXICOL. 10(4):432-438, 1997"
+163275-61-4,CCRIS,1,-1,,Fc1ccc2ccc3cccnc3c2c1,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+145627-68-5,CCRIS,1,-1,,OC1C=Cc2c(ccc3c4CCCc4ccc23)C1O,"PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOGENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993"
+106323-85-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc(c2ccc(c(c2)[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K"
+NOCAS_M64,EPA1,1,-1,,CC(=C[C@H]1[C@H](C(=O)OCc2oc(CC#C)cc2)C1(C)C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+133762-81-9,CCRIS,1,-1,,Nc1nc(Cl)c2ncn(CC(O)CN=N#N)c2n1,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
+86-95-3,EPA3,1,-1,,Oc1cc(O)c2ccccc2n1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+102-07-8,EPA1,0,-1,"CARBANILI",O=C(Nc1ccccc1)Nc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+39860-12-3,EPA1,1,-1,,Cc1ccc2c(c1)nc(N)n2C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+121-39-1,EPA3,0,-1,,CCOC(=O)[C@@H]1O[C@H]1c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+79-08-3,VITIC,1,-1,,OC(=O)CBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+158729-29-4,CCRIS,0,-1,,Clc1cc(Cl)cc(NS(=O)(=O)c2cccc3cccnc23)c1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+109-78-4,VITIC,0,-1,,OCCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+159092-67-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3c(cccc3c2c1)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+79-44-7,VITIC,1,-1,,CN(C)C(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+166546-19-6,CCRIS,0,-1,,CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6)N(CCCl)CCCl,"FERGUSON,LR AND DENNY,WA, MICROBIAL MUTAGENIC EFFECTS OF THE DNA MINORGROOVE BINDER PIBENZIMOL (HOECHST 33258) AND A SERIES OF MUSTARD ANALOGS, MUTAT.RES. 329(1):19-27, 1995"
+52-86-8,EPA1,0,-1,"HALOPERID",OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+70458-92-3,EPA1,1,-1,"PEFLOXACI,PEFLOXMES",CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+18636-89-0,CCRIS,0,-1,,[O-][n+]1cc2ccccc2cn1,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+77-65-6,VITIC,0,-1,"CARBROMAL",CCC(Br)(CC)C(=O)NC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+69658-14-6,EPA3,1,-1,,CCOC(=O)CSc1ccc2c3ccccc3C(=O)c4cccc1c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+NOCAS_M33,EPA1,1,-1,,CC(=O)Nc1ccc(cc1)[C@H]2O[C@H]2C(=O)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+61734-88-1,EPA3,1,-1,,CCN(CCCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+133762-86-4,CCRIS,1,-1,,NC1=NC(=O)N(CC(O)CN=N#N)C=C1,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
+25013-15-4,VITIC,0,-1,,Cc1ccc(C=C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+108893-54-5,CCRIS,0,-1,,CC(=O)OC1C2CC(C)(C)CC2=C(C=O)C3(CC13C)C=O,"ANKE,H, STERNER,O AND STEGLICH,W, STRUCTURE-ACTIVITY RELATIONSHIPS FORUNSATURATED DIALDEHYDES. 3. MUTAGENIC, ANTIMICROBIAL, CYTOTOXIC, AND PHYTOTOXICACTIVITIES OF MERULIDIAL DERIVATIVES, J. ANTIBIOT. 42(5):738-744,1989"
+3989-90-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(ccc3c4ccccc4ccc23)c1,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
+7704-40-7,EPA1,1,-1,,Nc1ccc2nc3ccc(N)cc3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M79,EPA1,1,-1,,C[C@@H]1c2ccccc2c3ccc(C)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+26946-33-8,CCRIS,1,-1,,Nc1ccc(Cc2ccc(N)cc2[N+](=O)[O-])c(c1)[N+](=O)[O-],"MESSERLY,EA, FEKETE,JE, WADE,DR AND SINSHEIMER,JE,STRUCTURE-MUTAGENICITY RELATIONSHIP OF BENZIDINE ANALOGUES, ENVIRON. MOL.MUTAGEN. 10:263-274, 1987"
+53-86-1,VITIC,0,-1,"CHINO-137,INDOMEARG,INDOMEMEG,INDOMETNA,IMDOMETIA,INDOMELYS",COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+69533-68-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(CCc3cc(ccc23)[N+](=O)[O-])c1,"HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTITUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988"
+150446-04-1,CCRIS,1,-1,,Cc1c(Cn2ccnc2)c3cc(ccc3n1Cc4ccccc4)[N+](=O)[O-],"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
+146795-45-1,CCRIS,1,-1,,[O-][N+](=O)c1cccc(NC(=O)c2csc(c2)[N+](=O)[O-])c1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+627-18-9,VITIC,1,-1,,OCCCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2210-28-8,VITIC,0,-1,,CCCOC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+105467-67-2,EPA1,0,-1,,Oc1cccc2c1ccc3nc4ccc5ccccc5c4cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M390,EPA1,0,-1,,CCCC[C@@H](CC)COP(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+117929-12-1,CCRIS,1,-1,,[O-][N+](=O)c1cc2CCc3cc(cc4ccc(c1)c2c34)[N+](=O)[O-],"HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTITUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988"
+80-46-6,VITIC,0,-1,,CCC(C)(C)c1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+127-18-4,VITIC,0,-1,"TETRACETH",ClC(=C(Cl)Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+114717-14-5,CCRIS,1,-1,,NC(Cn1ccnc1)C(=O)O,"ZOEHRER,E, ALBERTINI,S, GOCKE,E AND KNASMUELLER,S, MUTATION INDUCTIONAND MUTATION SPECTRA OF S. TYPHIMURIUM TA100 AFTER EXPOSURE TO ISOHISTIDINES,MUTAT. RES. 356(2):155-161, 1996"
+28108-99-8,VITIC,0,-1,,CC(C)c1ccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+37574-47-3,CCRIS,1,-1,,O1C2C1c3cc4ccccc4c5ccc6cccc2c6c35,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+779-02-2,EPA1,1,-1,,Cc1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109-43-3,EPA1,0,-1,"DIBUTSEBA",CCCCOC(=O)CCCCCCCCC(=O)OCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50648-96-9,CCRIS,0,-1,,CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 1984"
+35281-34-6,EPA3,1,-1,,C1Cc2ccc3cc4CCCc5ccc6cc(C1)c2c3c6c45,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+27113-22-0,EPA1,0,-1,"DR0027235",CCCCCCCC(=O)CCc1ccc(O)c(OC)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3311-98-6,CCRIS,1,-1,"BA-30515",[O-][N+](=O)c1cnc(NC(=O)NCCCl)s1,"HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985"
+84-64-0,VITIC,0,-1,,CCCCOC(=O)c1ccccc1C(=O)OC2CCCCC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+114460-41-2,CCRIS,1,-1,,CCc1nc2c(ccc3ccc4ccc(O)cc4c23)[nH]1,"FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A ANDBARTSCH,H, SUBSTITUTED HYDROXYPHENANTHRENES IN OPIUM PYROLYSATES IMPLICATED INOESOPHAGEAL CANCER"
+88-95-9,EPA1,1,-1,,ClC(=O)c1ccccc1C(=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+19655-56-2,CCRIS,1,-1,,CCc1cccc2cccnc12,"SMITH,CJ, HANSCH,C AND MORTON,MJ, QSAR TREATMENT OF MULTIPLETOXICITIES: THE MUTAGENICITY AND CYTOTOXICITY OF QUINOLINES, MUTAT. RES.379(2):167-175, 1997"
+330-54-1,EPA1,1,-1,"DIURON",CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95-74-9,EPA3,1,-1,,Cc1ccc(N)cc1Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+602-87-9,EPA2,1,-1,,[O-][N+](=O)c1ccc2CCc3cccc1c23,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+952-23-8,VITIC,1,-1,"PROFLAVIN,PROFLAHCL,PROFLAVSU",Nc1ccc2cc3ccc(N)cc3nc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+24143-08-6,CCRIS,1,-1,,CC(=O)NC1=NC(=NOC1)c2oc(cc2)[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+2255-50-7,CCRIS,1,-1,"ROBUSTINE",COc1c2ccoc2nc3c(O)cccc13,"KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999"
+75453-80-4,CCRIS,1,-1,,OC1C=CC=CC1O,"STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE AND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996"
+599-64-4,CCRIS,0,-1,,CC(C)(c1ccccc1)c2ccc(O)cc2,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+138835-36-6,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3c4ccccc4nc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+130-26-7,VITIC,0,-1,"CLIOQUINO",Oc1c(I)cc(Cl)c2cccnc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1513-65-1,EPA1,0,-1,,Fc1cccc(F)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+149022-16-2,CCRIS,1,-1,"HARMOL",Cc1nccc2c3ccc(O)cc3[nH]c12,"PICADA,JN, DA SILVA,KVCL, ERDTMANN,B, HENRIQUES,AT AND HENRIQUES,JAP,GENOTOXIC EFFECTS OF STRUCTURALLY RELATED BETA-CARBOLINE ALKALOIDS, MUTAT. RES.379(2):135-149, 1997"
+59-50-7,VITIC,0,-1,"CHLOROCRE",Cc1cc(O)ccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+61734-90-5,EPA3,1,-1,,CCCCN(CC(=O)CC)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+92-88-6,EPA1,0,-1,"DR9712871",Oc1ccc(cc1)c2ccc(O)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7144-65-2,CCRIS,1,-1,,C(Oc1ccccc1c2ccccc2)C3CO3,"ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988"
+24280-93-1,GENETOX,1,-1,"MYCOPHENO",COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)O,"J PHARMACOL EXP THER 200:1-9,1977"
+873-75-6,EPA1,0,-1,"BRBENZALP",OCc1ccc(Br)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54292-59-0,CCRIS,0,-1,,OCCN(CCO)c1ccc(cc1)N=Nc2cccnc2,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
+129541-01-1,CCRIS,1,-1,,COC(=O)CNC(=O)C(CSCCCl)NC(=O)CCC(N)C(=O)O,"HUMPHREYS,WG, KIM,DH, CMARIK,JL, SHIMADA,T AND GUENGERICH,FP,COMPARISON OF THE DNA-ALKYLATING PROPERTIES AND MUTAGENIC RESPONSES OF A SERIESOF S-(2-HALOETHYL)-SUBSTITUTED CYSTEINE AND GLUTATHIONE DERIVATIVES,BIOCHEMISTRY 29(45):10342-10350, 1990"
+86-40-8,EPA1,1,-1,"ACRIFLAVI",C[n+]1c2cc(N)ccc2cc3ccc(N)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98033-24-0,CCRIS,1,-1,,Cc1oc2c(ccc3ccc4ccc(O)cc4c23)n1,"FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A ANDBARTSCH,H, SUBSTITUTED HYDROXYPHENANTHRENES IN OPIUM PYROLYSATES IMPLICATED INOESOPHAGEAL CANCER"
+72848-48-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2nc3cc(ccc3nc2c1)[N+](=O)[O-],"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
+83504-80-7,EPA1,1,-1,,O=Nc1ccc(Sc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+92-24-0,EPA1,1,-1,"NAPHTHACE",c1ccc2cc3cc4ccccc4cc3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+115-77-5,EPA1,0,-1,"PENTAEROL",OCC(CO)(CO)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+63166-73-4,CCRIS,0,-1,,CC1COC2(CC1OC(=O)\C=C\c3ccccc3)OC4CC(CCC4C25CO5)C(=O)OC6OC(C)C(O)C(OC(=O)C)C6OC7OC(C)C(O)C(OC(=O)C)C7O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y86"
+108-11-2,CCRIS,0,-1,,CC(C)CC(C)O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+126420-95-9,CCRIS,1,-1,,Cc1cc(C)c(CN2C3C2c4ccccc4c5ccccc35)c(C)c1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
+188107-71-3,CCRIS,1,-1,,Cc1cc(c(C)c2c3ccccc3n(C)c12)[N+](=O)[O-],"ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III. METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997"
+484-08-2,EPA1,1,-1,"KOKUSAGIN",COc1cc2nc3occc3c(OC)c2cc1OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6068-96-8,CCRIS,1,-1,,CCCOO,"BALL,JC, YOUNG,WC, WALLINGTON,TJ AND JAPAR,SM, MUTAGENIC PROPERTIES OFA SERIES OF ALKYL HYDROPEROXIDES, ENVIRON. SCI. TECHNOL. 26(2):397-399,1992"
+24099-25-0,CCRIS,0,-1,,COc1c(OCC2OC2(C)C)ccc3c(OC)c4ccoc4nc13,"PAULINI,H, WAIBEL,R AND SCHIMMER,O, MUTAGENICITY ANDSTRUCTURE-MUTAGENICITY RELATIONSHIPS OF FUROQUINOLINES, NATURALLY OCCURRINGALKALOIDS OF THE RUTACEAE, MUTAT. RES. 227(3):179-86, 1989"
+51938-16-0,GENETOX,1,-1,,CN(CCCCO)N=O,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+112022-09-0,EPA1,1,-1,,CN(C)CCNC(=O)C1=CC=CN2C(=O)c3ccccc3N=C12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+38965-71-8,EPA1,1,-1,"ARISTOL1A",OC(=O)c1cc2OCOc2c3c4cccc(O)c4cc(c13)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+89-83-8,EPA1,0,-1,"THYMOL",CC(C)c1ccc(C)cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17479-19-5,CCRIS,0,-1,,CC(C)C1(NC(=O)C2CC3C(Cc4c[nH]c5cccc3c45)N(C)C2)OC6(O)C7CCCN7C(=O)C(Cc8ccccc8)N6C1=O,"DUBINI,F, BIGNAMI,P, ZANOTTI,A AND COPPI,G,MUTAGENICITY STUDIES ONDIHYDRO- ERGOCRISTINE, DRUGS EXP. CLIN. RES. 16(6):255-261, 1990"
+92911-19-8,CCRIS,1,-1,,CNc1ccc(cc1)N=Nc2ccc3ncsc3c2,"ASHBY,J, CALLANDER,RD, LEFEVRE,PA, PATON,D AND FISHWICK,B,MUTAGENICITY TO SALMONELLA OF THE MONOMETHYLAMINO AND N-CYANOETHYL ANALOGS OF 4-DIMETHYLAMINOAZOBENZENE (DAB) AND 6-DIMETHYLAMINOPHENYLAZOBENZTHIAZOLE (6BT),MUTAT. RES. 128(1):11-16, 1984"
+91642-47-6,CCRIS,1,-1,,CCCCCOC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+304-20-1,CCRIS,1,-1,"HYDRALAZI,HYDRALHCL,HYDRALAZS",NNc1nncc2ccccc12,"KITAMURA,J, MORI,H, SUGIE,S AND KAWAI,K, GENETIC TOXICITY OF SEVERALANTIHYPERTENSIVE DRUGS POSSESSING A HYDRAZINE GROUP, RES. COMMUN. CHEM. PATHOL.PHARMACOL. 49(3):415-422, 1985"
+2206-89-5,VITIC,1,-1,,ClCCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5910-89-4,EPA1,0,-1,,Cc1nccnc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+25148-68-9,VITIC,1,-1,,CNc1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+141511-29-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(CCc3c4CCCCc4ccc23)c1,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
+127924-00-9,CCRIS,1,-1,,OC(CC(=O)OCCBr)(CC(=O)OCCBr)C(=O)OCCBr,"MIN,S, CHAIGNEAU,M, CALLAIS,F AND FESTY,B, MUTAGENIC ACTIVITY OFORGANIC ESTERS LIKELY TO BE FORMED FROM THE 2-BROMOETHANOL GENERATED DURINGFUMIGATION WITH ETHYLENE OXIDE, ANN. PHARM. FR. 47(5):266-275, 1990"
+3778-73-2,EPA1,1,-1,,ClCCN[P@]1(=O)OCCCN1CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+15088-70-7,EPA1,0,-1,,CCOC(=O)CNC(=O)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+526-75-0,VITIC,0,-1,,Cc1cccc(O)c1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M354,EPA1,0,-1,,CC[C@H](O)CN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+36519-91-2,CCRIS,1,-1,,Clc1ccc(CC2CO2)cc1,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
+105-45-3,EPA1,0,-1,,COC(=O)CC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17886-23-6,CCRIS,1,-1,,CCN1CCN=N1,"SMITH,RH,JR, WLADKOWSKI,BD, TAYLOR,JE, THOMPSON,EJ, PRUSKI,B,KLOSE,JR, ANDREWS,AW AND MICHEJDA,CJ, ACID-CATALYZED DECOMPOSITION OF1-ALKYLTRIAZOLINES: A MECHANISTIC STUDY, J. ORG. CHEM. 58(8):2097-2103,1993"
+16048-37-6,EPA1,1,-1,,O=C1c2ccccc2C(=O)c3c(cccc13)[N+]#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99520-64-6,CCRIS,1,-1,,O1C2C1c3ccc4c5ccccc5c6cc7cccc2c7c3c46,"RICE,JE, COLEMAN,DT, HOSTED,TJ JR, LAVOIE,EJ, MCCAUSTLAND,DJ ANDWILEY,JC JR, IDENTIFICATION OF MUTAGENIC METABOLITES OF INDENO[1,2,3-CD]PYRENEFORMED IN VITRO WITH RAT LIVER ENZYMES, CANCER RES. 45(11, PT. 1):5421-5425,1985"
+94-82-6,EPA1,0,-1,"24-DB",OC(=O)CCCOc1ccc(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+59-02-9,CCRIS,0,-1,,CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1,"PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991"
+1748-81-8,CCRIS,0,-1,,CC(=O)CCC1C2CC3C(CC12C)OC(=O)C3=C,"STUPPNER,H, STUPPNER,H AND RODRIGUEZ,E, A NOVEL ENOL-PSEUDOGUAIANOLIDEFROM PSILOSTROPHE COOPERI, PHYTOCHEMISTRY 27(8):2681-2684, 1988"
+148-65-2,EPA1,0,-1,"CLPYRILEN,CLPYRILCI",CN(C)CCN(Cc1ccc(Cl)s1)c2ccccn2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+594-71-8,EPA1,1,-1,,CC(C)(Cl)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4457-41-4,EPA1,1,-1,,[O-][N+](=O)c1ccc(COC(=O)c2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+555-66-8,EPA1,1,-1,"SHOGAOL6",CCCCC\C=C\C(=O)CCc1ccc(O)c(OC)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+63-74-1,EPA1,0,-1,"ACETYLMBS,SULFANLNA,SULFANILA,SULFANIAL,SULFANIBZ,SULFANMAN",Nc1ccc(cc1)S(=O)(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+504-29-0,VITIC,0,-1,"AMINOPYR2",Nc1ccccn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+24549-06-2,VITIC,1,-1,,CCc1cccc(C)c1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+619-89-6,CCRIS,1,-1,,OC(=O)\C=C\c1ccc(cc1)[N+](=O)[O-],"SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986"
+6795-23-9,CCRIS,1,-1,"AFLATOXM1",COc1cc2OC3OC=CC3(O)c2c4OC(=O)C5=C(CCC5=O)c14,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+38915-14-9,EPA1,1,-1,,CCN(CCCl)CCCNc1c2ccccc2nc3c(OC)cccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+612-64-6,VITIC,0,-1,,CCN(N=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+39208-00-9,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccc(C=O)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75607-61-3,CCRIS,1,-1,,NC(CCC(=O)NC(CSCCCl)NC(=O)CC(=O)O)C(=O)O,"HUMPHREYS,WG, KIM,DH, CMARIK,JL, SHIMADA,T AND GUENGERICH,FP,COMPARISON OF THE DNA-ALKYLATING PROPERTIES AND MUTAGENIC RESPONSES OF A SERIESOF S-(2-HALOETHYL)-SUBSTITUTED CYSTEINE AND GLUTATHIONE DERIVATIVES,BIOCHEMISTRY 29(45):10342-10350, 1990"
+47165-04-8,EPA1,0,-1,"102-198",NC(=N)c1ccc(cc1)c2cc3ccc(cc3[nH]2)C(=N)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97-24-5,VITIC,0,-1,"FENTICLOR",Oc1ccc(Cl)cc1Sc2cc(Cl)ccc2O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+78914-75-7,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccc(COC(=O)C)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55676-18-1,CCRIS,0,-1,,CC(=O)Nc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1,"LEFRANCOIS,M, LESCOT,E, PSAUME,B, MALVY,C, GANSSER,C, VIRLIZIER,H,BOISSART,C AND GAUDUCHON,P, ON 9-AMINO DERIVATIVES OF ELLIPTICINE AND ACOMPARATIVE STUDY ON DNA APURINIC SITE CLEAVAGE AND MUTAGENICITY, FARMACO47(9):1197-1206, 1992"
+106532-60-9,CCRIS,1,-1,,CC(=O)\N=C\1/SN(C(=O)C)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+148749-29-5,CCRIS,0,1,,CC(=O)OC1(CCC2C3C(CCC12C)C4(C)C5CC5C(=O)C=C4C6(Cl)CC36)C(=O)C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
+100924-64-9,EPA1,1,-1,,OS(=O)(=O)OCc1cc2ccccc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+31297-82-2,EPA3,1,-1,,OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc3C(=O)c4ccccc4C(=O)c3c2O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+139259-91-9,CCRIS,1,-1,,COc1ccc(CON(OC(=O)C)C(=O)c2ccccc2)cc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+33703-08-1,EPA1,0,-1,,CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+533-30-2,CCRIS,1,-1,,Nc1ccc2ncsc2c1,"SATO,G ASAKURA,S HAKURA,A TSUTSUI-HIYOSHI,Y KOBAYASHI,N ANDTSUKIDATE,K, ASSESSMENT OF POTENTIAL MUTAGENIC ACTIVITIES OF A NOVELBENZOTHIAZOLE MAO-A INHIBITOR E2011 USING SALMONELLA TYPHIMURIUM YG1029, MUTAT.RES. 472(1-2):163-169, 2000"
+311-45-5,EPA1,1,-1,"PARAOXON",CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+135294-99-4,CCRIS,0,-1,,OCc1cccc2c3cccc4cccc(c12)c34,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):291-302,1991"
+108278-72-4,CCRIS,1,-1,,NC(=O)N(CCCC(=O)O)N=O,"JANZOWSKI,C, JACOB,D, HENN,I, ZANKL,H, POOL-ZOBEL,BL, WIESSLER,M ANDEISENBRAND,G,MECHANISM OF ACTION OF THE URINARY BLADDER CARCINOGENN-NITROSOBUTYL-3-CARBOXYPROPYLAMINE, IARC SCI. PUBL. 105(RELEVANCE HUM. CANCERN-NITROSO COMPD., TOB. MYCOTOXINS):332-338, 1991"
+272-16-2,CCRIS,0,-1,,c1ccc2sncc2c1,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+118745-11-2,CCRIS,1,-1,,ON(C=O)c1ccc(\C=C\c2ccccc2)cc1,"WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988"
+NOCAS_M324,EPA1,0,-1,,CN1CC[C@@H](CN2c3ccccc3Sc4ccccc24)C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+33953-73-0,EPA3,1,-1,,Oc1c2ccccc2c3ccc4cccc5ccc1c3c45,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+51938-15-9,EPA3,1,-1,,CCCCN(CC(=O)C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+56-40-6,VITIC,0,-1,"GLYCINECA,CUGLYCINA,DIOHALUMI,FERROGLYS,FEGLYCSUL,GLYCINEMG,DR9600995",NCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+593-08-8,VITIC,0,-1,,CCCCCCCCCCCC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+151910-74-6,CCRIS,0,-1,,OC1C=Cc2c(ccc3cc4c5C=CC(O)C(O)c5ccc4cc23)C1O,"PLATT,KL AND SCHOLLMEIER,M, BISDIHYDRODIOLS, RATHER THAN DIHYDRODIOLOXIDES, ARE THE PRINCIPAL MICROSOMAL METABOLITES OF TUMORIGENICTRANS-3,4-DIHYDROXY-3,4-DIHYDRODIBENZ[A,H]ANTHRACENE,CHEM. RES. TOXICOL.7(1):89-97, 1994"
+4273-73-8,CCRIS,0,-1,,COC(=O)\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)\C)\C,"AZUINE,MA, GOSWAMI,UC, KAYAL,JJ AND BHIDE,SV, ANTIMUTAGENIC ANDANTICARCINOGENIC EFFECTS OF CAROTENOIDS AND DIETARY PALM OIL, NUTR. CANCER17(3):287-295, 1992"
+108354-48-9,EPA1,1,-1,,Cc1cc2nccnc2c3nc(N)n(C)c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+89-25-8,VITIC,0,-1,"NORPHENAZ",CC1=NN(C(=O)C1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M102,EPA1,1,-1,,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)c(C(=O)O)c4C(=O)C=CN1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51-98-9,CCRIS,0,1,,CC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C#C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
+32425-83-5,EPA3,1,-1,,O=C1CCc2ccc3c(ccc4ccccc34)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+131862-17-4,CCRIS,1,-1,,CN(C)CCNC(=O)c1cc2ccccc2c3cccnc13,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
+138805-30-8,CCRIS,1,-1,,Cc1ccc(N)cc1N=[N+]([O-])c2cc(N)ccc2C,"SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINITROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991"
+110-83-8,CCRIS,0,-1,,C1CCC=CC1,"SYCHEVA,LP ZHOLDAKOVA,ZI POLYAKOVA,EE LUKMANOVA,NE AKHAL'TSEVA,LV ANDZHURKOV,VS,MUTAGENIC ACITIVITY OF CYCLOHEXENE AND PRODUCTS OF ITS CHLORINATION,BULL. EXP. BIOL. MED. 129(6):581-583, 2000"
+105427-00-7,CCRIS,1,-1,,CC1(CO1)C(=O)NCc2ccccc2,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+129286-36-8,CCRIS,1,-1,,Fc1ccc2c3c(ccc4ccccc34)c5cccc1c25,"WEYLAND,EH, HE,ZM, GHODRATI,F, WU,Y, MARSHALL,MV AND LAVOIE,EJ, EFFECTOF FLUORINE SUBSTITUTION ON BENZO[J]FLUORANTHENE GENOTOXICITY, CHEM.- BIOL.INTERACT. 84(1):37-53, 1992"
+2415-85-2,EPA1,0,-1,,CC(=O)CC(=O)Nc1ccc(C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+35287-69-5,CCRIS,0,-1,"ERGOCHROM",COC(=O)C12Oc3ccc(c(O)c3C(=C1C(=O)CC(C)C2O)O)c4ccc5OC6(C(O)C(C)CC(=O)C6=C(O)c5c4O)C(=O)OC,"TAKAHASHI,H, OSADA,K, YAZAKI,H AND KIMURA,S, DETECTION OF MUTAGENICACTIVITY OF MYCOTOXINS BY SALMONELLA TYPHIMURIUM/MICROSOME ASSAY AND ULTRA-WEAKCHEMILUMINESCENCE, 45(2):169-173, 1992"
+NOCAS_M569,EPA1,0,-1,,C[C@H]1C[C@H](CC(C)(C)C1)OC(=O)c2ccccc2O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+999-55-3,VITIC,0,-1,,C=CCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+393-52-2,VITIC,1,-1,,Fc1ccccc1C(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1025-15-6,VITIC,0,-1,,C=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+127183-64-6,VITIC,1,-1,,Nc1ccc2c(no[n+]2[O-])n1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+150445-99-1,CCRIS,0,-1,,[O-][N+](=O)c1cccc(CO\N=C\c2nc3cc(ccc3n2Cc4ccc(F)cc4)[N+](=O)[O-])c1,"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
+94223-87-7,CCRIS,0,-1,,Cc1ccc2nc3c(cc2c1)c4cccc5cccc3c45,"RAY,JK AND KAR,GK, ASSESSMENT OF THE MUTAGENIC ACTIVITY OF SOMEACENAPHTHO(1,2-B)QUINOLINES, CANCER LETT. 71(1-3):1-3, 1993"
+NOCAS_M538,EPA1,0,-1,,CCC[C@](C)(COC(=O)N)COC(=O)NC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+27354-18-3,EPA3,1,-1,,CC(C)Nc1cccc2C(=O)c3ccccc3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+68-12-2,VITIC,0,-1,"DIMEFORMA",CN(C)C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+26328-53-0,CCRIS,0,-1,"AMOSCANAT",[O-][N+](=O)c1ccc(Nc2ccc(cc2)N=C=S)cc1,"SHUBBER,EK, JACOBSON-KRAM,D AND WILLIAMS,JR, COMPARISON OF THE AMESASSAY AND THE INDUCTION OF SISTER CHROMATID EXCHANGES: RESULTS WITH TENPHARMACEUTICALS AND FIVE SELECTED AGENTS, CELL BIOL. TOXICOL. 2(3):379-399,1986"
+91254-97-6,CCRIS,1,-1,,Oc1cc2ccc(c3ccc4cccc1c4c23)[N+](=O)[O-],"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
+133960-21-1,CCRIS,0,-1,,COC(=O)c1oc(NOC(=O)C)c(c2ccccc2)c1c3ccccc3,"SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991"
+149996-82-7,EPA1,1,-1,,CCN(C=O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+80-13-7,VITIC,1,-1,"HALAZONE,HALAZONNA",OC(=O)c1ccc(cc1)S(=O)(=O)N(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3333-62-8,VITIC,0,-1,,O=C1Oc2cc(ccc2C=C1c3ccccc3)n4nc5ccc6ccccc6c5n4,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+50649-06-4,CCRIS,0,-1,,OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc3ccc(Cl)cc3Cl,"RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 1984"
+98-83-9,VITIC,0,-1,"DR0027316",CC(=C)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1010-93-1,CCRIS,1,-1,"METRONAC1",Cc1ncc([N+](=O)[O-])n1CC(=O)O,"CHACKO,M, NAGABHUSHAN,M, SARKAR,S AND BHIDE,SV, STUDIES ON THEPOSSIBLE MUTAGENIC ACTION OF METRONIDAZOLE, INDIAN J. EXP. BIOL. 25(4):240-243,1987"
+19077-98-6,EPA1,0,-1,"ACSULFAPY",CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97-88-1,VITIC,0,-1,"DR0008872",CCCCOC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7241-98-7,CCRIS,0,-1,"AFLATOXG",COc1cc2OC3OCCC3c2c4OC(=O)C5=C(CCOC5=O)c14,"TAKAHASHI,H, OSADA,K, YAZAKI,H AND KIMURA,S, DETECTION OF MUTAGENICACTIVITY OF MYCOTOXINS BY SALMONELLA TYPHIMURIUM/MICROSOME ASSAY AND ULTRA-WEAKCHEMILUMINESCENCE, 45(2):169-173, 1992"
+553-97-9,EPA1,0,-1,,CC1=CC(=O)C=CC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M63,EPA1,1,-1,,O[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+130-01-8,CCRIS,0,-1,,C\C=C\1/CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
+507-70-0,CCRIS,0,-1,,CC1(C)C2CCC1(C)C(O)C2,"AZIZAN,A AND BLEVINS,RD, MUTAGENICITY AND ANTIMUTAGENICITY TESTING OFSIX CHEMICALS ASSOCIATED WITH THE PUNGENT PROPERTIES OF SPECIFIC SPICES ASREVEALED BY THE AMES SALMONELLA/MICROSOMAL ASSAY, ARCH. ENVIRON. CONTAM.TOXICOL. 28(2): 248-258, 1995"
+99523-57-6,CCRIS,1,-1,,Cc1ccc2nsc(NC(=O)CCl)c2c1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+166546-18-5,CCRIS,0,-1,,CCN(CCCl)c1ccc(cc1)c2nc3cc(ccc3[nH]2)c4nc5cc(ccc5[nH]4)N6CCN(C)CC6,"FERGUSON,LR AND DENNY,WA, MICROBIAL MUTAGENIC EFFECTS OF THE DNA MINORGROOVE BINDER PIBENZIMOL (HOECHST 33258) AND A SERIES OF MUSTARD ANALOGS, MUTAT.RES. 329(1):19-27, 1995"
+141899-13-0,CCRIS,0,-1,,COc1cc2OC3(C)OC4OC4C3(C)c2c5OC(=O)C6=C(CCC6=O)c15,"IYER,RS, COLES,BF, RANEY,KD, THIER,R, GUENGERICH,FP AND HARRIS,TM, DNAADDUCTION BY THE POTENT CARCINOGEN AFLATOXIN B1: MECHANISTIC STUDIES, J. AM.CHEM. SOC. 116(5):1603-1609, 1994"
+NOCAS_M551,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)c1ccc(C(=O)OC[C@H](CC)CCCC)c(c1)C(=O)OC[C@H](CC)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+69658-16-8,EPA3,1,-1,,OS(=O)(=O)c1ccc(Oc2ccc3c4ccccc4C(=O)c5cccc2c35)cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+131-12-4,CCRIS,0,-1,"PIMPINELL",COc1c(OC)c2occc2c3OC(=O)C=Cc13,"SCHIMMER,O, KIEFER,J AND PAULINI,H, INHIBITORY EFFECTS OFFUROCOUMARINS IN SALMONELLA TYPHIMURIUM TA98 ON THE MUTAGENICITY OF DICTAMNINEAND RUTACRIDONE, PROMUTAGENS FROM RUTA GRAVEOLENS L, MUTAGENESIS 6(6):501-506,1991"
+51330-27-9,CCRIS,0,-1,,CC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(OC3OC4CCC5(C)C(CCC6(C)C5CC=C7C8CC(C)(C)CC(O)C8(C)CCC67C)C4(C)CO)C(=O)O)C(O)C(O)C1O,"CZECZOT,H, RAHDEN-STARON,I, OLESZEK,W AND JURZYSTA,M, LACK OFMUTAGENIC ACTIVITY OF SAPONINS IN THE AMES TEST, ACTA BIOCHIM. POL. 40(1):74-76,1993"
+4671-93-6,CCRIS,1,-1,"BENZYSECN",N#C[Se]Cc1ccccc1,"MASLAT,AO AND KHALIL,AM, MUTAGENIC EFFECTS OF TWO SUSPECTEDANTICARCINOGENIC ORGANOSELENIUM COMPOUNDS IN SALMONELLA TYPHIMURIUM, TOXICOL.ENVIRON. CHEM. 33(1-2):23-29, 1991"
+940-14-7,EPA1,1,-1,,[O-][N+](=O)c1ccc(OC=C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+118745-13-4,CCRIS,1,-1,,CCC(=O)N(O)c1ccc2ccccc2c1,"WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988"
+107-31-3,VITIC,0,-1,,COC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+33779-70-3,EPA3,1,-1,"150C47",C[n+]1c(c2ccc(N)cc2)c3cc(N)ccc3c4ccc(N)cc14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+60768-66-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2sncc2c1,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+687-47-8,VITIC,0,-1,,CCOC(=O)[C@H](C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1162-65-8,VITIC,1,-1,,COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+557-11-9,VITIC,1,-1,,NC(=O)NCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+64532-97-4,CCRIS,0,-1,,CCCCCCCCCc1ccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc1,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS: IV. RESULTS FROM THE TESTING OF 300 CHEMICALS, ENVIRON. MOL.MUTAGEN. 11(SUPPL.12):1-158, 1988"
+98-87-3,VITIC,1,-1,,ClC(Cl)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+111990-50-2,CCRIS,1,-1,,C(Cc1cccc2ccccc12)C3CO3,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
+55556-91-7,EPA3,1,-1,,O=NN1CCC(=O)CC1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+491-35-0,EPA1,1,-1,"LEPIDINE",Cc1ccnc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+138835-35-5,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3nc4ccccc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+140-64-7,VITIC,0,-1,"P-1266,P-1457,P-1511,P-1512,P-1513,P-1995,PENTAMIDI,PENTADMES,PENTAMISE",NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+989-38-8,EPA2,0,-1,,CCNc1cc2OC3=CC(=NCC)C(=CC3=C(c4ccccc4C(=O)OCC)c2cc1C)C,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+23165-19-7,EPA1,0,-1,,C[N+]1(C)CCOCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2650-18-2,CCRIS,1,-1,"BRIBLUFCF",CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)O)C=C3)c5ccccc5S(=O)(=O)O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
+141-46-8,EPA1,0,-1,"GLYCOLALD",OCC=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+66212-60-0,EPA3,1,-1,,O[C@@H]1[C@H]2O[C@H]2c3cc4ccc5cccc6ccc(c3[C@@H]1O)c4c56,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+98911-23-0,EPA1,1,-1,,CC(=O)N(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2ccc(Oc3ccc(Cl)cc3)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+41037-13-2,CCRIS,1,-1,,Cc1cc(cc2ccccc12)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
+1107-26-2,CCRIS,0,-1,"APOCARB8-",C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)\C=O,"AZUINE,MA, GOSWAMI,UC, KAYAL,JJ AND BHIDE,SV, ANTIMUTAGENIC ANDANTICARCINOGENIC EFFECTS OF CAROTENOIDS AND DIETARY PALM OIL, NUTR. CANCER17(3):287-295, 1992"
+102822-04-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2C(=O)C(=O)c3cccc4ccc1c2c34,"EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986"
+72869-86-4,CCRIS,0,-1,,CC(CCNC(=O)OCCOC(=O)C(=C)C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)C,"SCHWEIKL,H, SCHMALZ,G AND RACKEBRANDT,K, THE MUTAGENIC ACTIVITY OFUNPOLYMERIZED RESIN MONOMERS IN SALMONELLA TYPHIMURIUM AND V79 CELLS, MUTAT.RES. 415(1-2):119-130, 1998"
+598-78-7,VITIC,0,-1,"CLPROPIO2",CC(Cl)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2397-76-4,EPA1,0,-1,,CC(=C)C(=O)OCC(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+120812-47-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3CCCCc3c4cccc5ccc1c2c45,"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
+188699-17-4,VITIC,1,-1,,COc1nc2cc(cc(CBr)c2nc1OC)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+60872-63-1,CCRIS,1,-1,,C\C=C/1\CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(C)CCC(OC1=O)C2=O,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
+1669-70-1,CCRIS,1,-1,,CC1(CO1)c2ccc(Cl)cc2,"ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986"
+84-17-3,CCRIS,0,-1,"DIENESTRB",C\C=C(\C(=C\C)\c1ccc(O)cc1)/c2ccc(O)cc2,"INGEROWSKI,GH, SCHEUTWINKEL-REICH,M AND STAN,HJ, MUTAGENICITY STUDIESON VETERINARY ANABOLIC DRUGS WITH THE SALMONELLA/MICROSOME TEST, MUTAT. RES.91(2):93-98, 1981"
+746-53-2,CCRIS,1,-1,,[O-][N+](=O)c1cc2C(=O)c3cc(cc(c3c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"KITCHIN,RM, BECHTOLD,WE AND BROOKS,AL, THE STRUCTURE-FUNCTIONRELATIONSHIPS OF NITROFLUORENES AND NITROFLUORENONES IN THE SALMONELLAMUTAGENICITY AND CHO SISTER-CHROMATID EXCHANGE ASSAYS, MUTAT. RES.206(3):367-377, 1988"
+NOCAS_M561,EPA1,0,-1,,CCCC[C@@H](CC)CNC[C@H](CC)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M403,EPA1,0,-1,,CCOC(=O)[C@@H]1O[C@]1(C)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+61756-39-6,CCRIS,0,-1,,CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,"YOSHIDA,Y, STUDY ON MUTAGENICITY AND ANTIMUTAGENICITY OF BHT AND ITSDERIVATIVES IN A BACTERIAL ASSAY, MUTAT. RES. 242(3):209-217, 1990"
+99333-90-1,CCRIS,1,-1,,Oc1c(cc2ccc3cccc4ccc1c2c34)[N+](=O)[O-],"MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985"
+9002-92-0,EPA1,0,-1,"G-3707",CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+18640-74-9,VITIC,1,-1,,CC(C)Cc1nccs1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+109415-89-6,CCRIS,1,-1,,CCOC(=O)C(C)(C#N)c1snc2ccc(cc12)[N+](=O)[O-],"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+5326-87-4,EPA1,0,-1,,BrCC(=O)Nc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+452-06-2,EPA1,0,-1,"AMINOPUR2",Nc1nc2ncnc2c[nH]1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1565-94-2,CCRIS,0,-1,,CC(=C)C(=O)OCC(O)COc1ccc(cc1)C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2,"SCHWEIKL,H, SCHMALZ,G AND RACKEBRANDT,K, THE MUTAGENIC ACTIVITY OFUNPOLYMERIZED RESIN MONOMERS IN SALMONELLA TYPHIMURIUM AND V79 CELLS, MUTAT.RES. 415(1-2):119-130, 1998"
+61421-82-7,EPA1,1,-1,,COc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+68299-98-9,EPA1,0,-1,,OCC(=O)N(O)c1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1874-22-2,CCRIS,1,-1,,[O-][N+](=O)c1oc(\C=C\C=O)cc1,"EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991"
+28361-96-8,CCRIS,1,-1,,NC(CSCCCl)C(=O)O,"VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FORMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988"
+98151-92-9,EPA1,1,-1,,Nc1ccc2ccc3c4ccccc4cc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16053-71-7,GENETOX,1,-1,,Cc1c2C(O)C(O)c3ccccc3c2cc4ccccc14,"CHEM BIOL INTERACT 11:469-472,1975"
+22056-82-2,CCRIS,0,-1,,CCOCC=O,"HOFLACK,JC, LAMBOLEZ,L, ELIAS,Z AND VASSEUR,P, MUTAGENICITY OFETHYLENE GLYCOL ETHERS AND OF THEIR METABOLITES IN SALMONELLA TYPHIMURIUM HIS-,MUTAT. RES. 341(4):281-287, 1994"
+540-49-8,EPA1,1,-1,,Br\C=C\Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2113-57-7,VITIC,0,-1,,Brc1cccc(c1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+36504-66-2,EPA3,1,-1,,O1[C@@H]2C=Cc3cc4ccc5cccc6ccc(c3[C@H]12)c4c56,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+NOCAS_M517,EPA1,0,-1,"ISOIDIDMO",O[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1734-79-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=C\C=O)cc1,"EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991"
+106671-90-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)c2nc3sccn3c2N=O,"HRELIA,P, PAOLINI,M, BIAGI,GL AND CANTELLI-FORTI,G, THE DIRECT-ACTINGMUTAGENICITY OF NITROIMIDAZO[2,1-B]THIAZOLES IN SALMONELLA TYPHIMURIUM,TERATOG., CARCINOG., MUTAGEN. 6(6):511-519, 1986"
+10061-01-5,CCRIS,1,-1,,ClC\C=C/Cl,"DE LORENZO,F, DEGL'INNOCENT,IS, RUOCCO,A, SILENGO,L AND CORTESE,R,MUTAGENICITY OF PESTICIDES CONTAINING 1,3-DICHLOROPROPENE, CANCER RES.37:1915-1917, 1977"
+64224-21-1,EPA1,0,-1,"OLTIPRAZ",CC1=C(SSC1=S)c2cnccn2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+125372-28-3,CCRIS,1,-1,,Cn1c(N=N#N)nc2ccc3ncccc3c12,"WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989"
+126-07-8,VITIC,0,-1,"GRISEOFUL",COC1=CC(=O)C[C@@H](C)[C@]12Oc3c(Cl)c(OC)cc(OC)c3C2=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+28995-89-3,CCRIS,1,-1,,[O-][N+](=O)c1cc(c2c(cc(cc2c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"WHONG,WZ AND EDWARDS,GS, GENOTOXIC ACTIVITY OF NITROAROMATICEXPLOSIVES AND RELATED COMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES.136(3):209-215, 1984"
+NOCAS_M394,EPA1,0,-1,,CCC[C@@H](C)C[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+134998-72-4,CCRIS,0,-1,,CCC(CCC(=O)C)COC(=O)CCCCC(=O)O,"DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991"
+5598-53-8,CCRIS,0,-1,"ASPARTMHB,ASPAMGHCL,BETAINASP,LI-ASPART,MGASPARTA,KASPARTAT",NC(CC(=O)O)C(=O)O,"FUJITA,H, SUMI,C AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. VII,KENKYU NENPO - TOKYO-TORITSUEISEI KENKYUSHO 43:219-227, 1992"
+109-64-8,EPA1,0,-1,,BrCCCBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78-94-4,VITIC,1,-1,"POLETPOLV",CC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+591-12-8,EPA1,0,-1,"ANGELICAA",CC1=CCC(=O)O1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+26049-70-7,CCRIS,1,-1,,NNc1nc(cs1)c2ccc(cc2)[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+99-55-8,EPA2,1,-1,,Cc1ccc(cc1N)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+302-84-1,CCRIS,0,-1,,NC(CO)C(=O)O,"WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997"
+79-14-1,VITIC,0,-1,"GLYCOLACA,GLYCOLATE,S-245",OCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2429-71-2,EPA1,0,-1,,COc1cc(ccc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)O)c4ccc(N=Nc5cc(c6ccccc6c5O)S(=O)(=O)O)c(OC)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+505-22-6,EPA3,1,-1,,C1COCOC1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+123-32-0,EPA1,0,-1,"DIMEPZN25",Cc1cnc(C)cn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+947-72-8,EPA1,1,-1,,Clc1cc2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M56,EPA1,1,-1,,N1[C@@H]2[C@H]1c3ccccc3c4c2ccc5ccccc45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+104-46-1,EPA2,0,-1,"ANETHOLE",COc1ccc(\C=C\C)cc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+54235-20-0,CCRIS,1,-1,,Oc1cc2c3ccccc3c4cccc(c1[N+](=O)[O-])c24,"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
+478-45-5,EPA1,0,-1,"DR9600392",OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+102408-27-5,CCRIS,1,-1,,CN(C)c1nc2c3cccnc3ccc2n1C,"SMITH,C, PAYNE,V, DOOLITTLE,DJ, DEBNATH,AK, LAWLOR,T AND HANSCH,C,MUTAGENIC ACTIVITY OF A SERIES OF SYNTHETIC AND NATURALLY OCCURRING HETEROCYCLICAMINES IN SALMONELLA, MUTAT. RES. 279(1):61-73, 1992"
+50-49-7,CCRIS,0,-1,"BI-2,IMIPRAHCL",CN(C)CCCN1c2ccccc2CCc3ccccc13,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
+13436-58-3,CCRIS,1,-1,,Cn1cc2cccc(c2n1)[N+](=O)[O-],"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
+192-97-2,VITIC,1,-1,"BENZOEPYR",c1ccc2c(c1)c3cccc4ccc5cccc2c5c34,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13171-00-1,EPA1,0,-1,,CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+29590-42-9,EPA1,0,-1,,CC(C)CCCCCOC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+89-40-7,VITIC,1,-1,,[O-][N+](=O)c1ccc2C(=O)NC(=O)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2531-84-2,VITIC,1,-1,,Cc1ccc2c(ccc3ccccc23)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+78468-34-5,CCRIS,1,-1,,Nc1cc(ccc1CO)[N+](=O)[O-],"MORI,M, MIYAHARA,T, MOTO-O,K, FUKUKAWA,M, KOZUKA,H, MIYAGOSHI,M ANDNAGAYAMA,T, MUTAGENICITY OF URINARY METABOLITES OF 2,4-DINITROTOLUENE TOSALMONELLA TYPHIMURIUM, CHEM. PHARM. BULL. 33(10):4556-4563, 1985"
+1649-18-9,EPA1,0,-1,"AZAPERONE",Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+143343-83-3,CCRIS,0,-1,"OPC-18790",COc1ccc(CNCC(O)COc2ccc3nc(O)ccc3c2)cc1OC,"ADAMS,K, JONES,E AND TAKAHASHI,N, IN VITRO MUTAGENICITY STUDIES WITHTOBORINONE (OPC-18790), YAKURI TO CHIRYO 24(11):2339-2346, 1996"
+9002-86-2,VITIC,0,-1,,CCC(Cl)CC(Cl)CC(C)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+64507-38-6,CCRIS,0,-1,,OC(=O)c1cc(Br)cc2cccnc12,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+13010-10-1,CCRIS,1,-1,,CCCCCN(N=O)C(=N)N[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+116374-67-5,CCRIS,1,-1,,CN(C)CCCNc1c2ccccc2nc3c(ccc(c13)[N+](=O)[O-])N(C)C,"FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND PLASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989"
+18774-09-9,EPA1,1,-1,,CC1(OO)c2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2213-63-0,VITIC,0,-1,,Clc1nc2ccccc2nc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+64920-33-8,CCRIS,1,-1,,OC1C(O)c2ccc3c(ccc4ccccc34)c2C5OC15,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
+5405-53-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(Cc3cc(ccc23)[N+](=O)[O-])c1,"HIRAYAMA,T, IGUCHI,K"
+610-28-6,EPA1,1,-1,,OC(=O)c1cc(ccc1[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2400-17-1,CCRIS,0,-1,"CI-624",CNc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+121808-62-6,CCRIS,0,-1,,OC(=O)C1CSCN1C(=O)C2CCC(=O)N2,"ADAMS,K, ALLEN,JA, BROOKER,PC, HENDERSON,L, JONES,E, PROUDLOCK,RJ,MAILLAND, F AND COPPI,G, GENOTOXICITY TESTING OF PIDOTIMOD IN VITRO AND IN VIVO,ARZNEIM.-FORSCH. 44(12A):1454-1459, 1994"
+55691-69-5,EPA1,1,-1,,[O-][N+](=O)c1ccc2c3ccccc3c4ccc(c1c24)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+83053-58-1,CCRIS,0,-1,,CCCOc1cc2C(=O)CCc2c3ccc4ccccc4c13,"BOYD,GW, COOMBS,MM AND IOANNIDES,C, CYP1 INDUCTION, BINDING TO THEHEPATIC AROMATIC HYDROCARBON RECEPTOR AND MUTAGENICITY OF A SERIES OF 11-ALKOXYCYCLOPENTA[A]PHENANTHREN-17-ONES: A STRUCTURE ACTIVITY RELATIONSHIP, TOXICOLOGY95(1-3):27-35, 1995"
+145438-96-6,CCRIS,0,-1,,CNC(=O)c1c(ncn1C)N(C)N=O,"ERDINGER,L, SCHMEZER,P, RAZDAN,R, KUMAR,R, SPIEGELHALDER,B,PREUSSMANN,R AND SIDDIQI,M, CAFFEINE-DERIVED N-NITROSO COMPOUNDS. III:MUTAGENICITY IN S. TYPHIMURIUM AND IN VITRO INDUCTION OF DNA SINGLE-STRANDBREAKS IN RAT HEPATOCYTES BY MONONITROSOCAFFEIDINE AND DINITROSOCAFFEIDINE,MUTAT. RES. 292(1):41-49, 1993"
+33419-42-0,CCRIS,0,-1,,COc1cc(cc(OC)c1O)C2C3C(COC3=O)C(OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26,"GUPTA,RS, BROMKE,A, BRYANT,DW, GUPTA,R, SINGH,B AND MCCALLA,DR,ETOPOSIDE (VP16) AND TENIPOSIDE (VM26) NOVEL ANTICANCER DRUGS, STRONGLYMUTAGENIC IN"
+499-12-7,CCRIS,0,-1,"ACONITATT",OC(=O)C\C(=C\C(=O)O)\C(=O)O,"ANDERSEN,PH AND JENSEN,NJ, MUTAGENIC INVESTIGATION OF FLAVORINGS:DIMETHYL SUCCINATE, ETHYL PYRUVATE AND ACONITIC ACID ARE NEGATIVE IN THESALMONELLA/ MAMMALIAN-MICROSOME TEST, FOOD. ADDIT. CONTAM. 1(3):283-288,1984"
+130536-40-2,CCRIS,0,-1,,OC1C=Cc2cccnc2C1O,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
+95840-05-4,CCRIS,1,-1,,OC1C=CC2OC2C1O,"GLATT,H, PADYKULA,R, BERCHTOLD,GA, LUDEWIG,G, PLATT,KL, KLEIN,J ANDOESCH,F, MULTIPLE ACTIVATION PATHWAYS OF BENZENE LEADING TO PRODUCTS WITHVARYING GENOTOXIC CHARACTERISTICS, ENVIRON. HEALTH PERSPECT. 82:81-89,1989"
+10373-78-1,CCRIS,0,-1,,CC1(C)C2CCC1(C)C(=O)C2=O,"GOMES-CARNEIRO,MR, FELZENSZWALB,I AND PAUMGARTTEN,FJR, MUTAGENICITYTESTING OF (+/-)-CAMPHOR, 1,8-CINEOLE, CITRAL, CITRONELLAL, (-)-MENTHOL ANDTERPINEOL WITH THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES. 416(1,2):129-136,1998"
+135086-93-0,EPA1,1,-1,,Oc1c2nc3ccccc3c2nnn1\N=C\c4ccc(Cl)cc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+147151-61-9,CCRIS,1,-1,,CC12CCC3C(CCC4CC(CCC34C)OC(=O)\C=C\c5cccc(c5)N(CCCl)CCCl)C1CCC(=O)N2,"VOUTSINAS,G, KAPPAS,A, DEMOPOULOS,NA AND CAMOUTSIS,C, MUTAGENICITY OFFOUR HOMO-AZA-STEROIDAL ESTERS OF M-N,N-BIS(2-CHLOROETHYL)AMINOCINNAMIC ACID INTHE AMES TEST, MUTAT. RES. 319(4):325-329, 1993"
+513-88-2,EPA1,1,-1,,CC(=O)C(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M35,EPA1,1,-1,,C[C@@H](O)CN(C[C@@H](C)O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+80789-74-8,EPA3,1,-1,,OS(=O)(=O)c1ccc2NC(=O)C(=O)c2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+119613-13-7,CCRIS,0,-1,,CCCC(=O)OCc1cccc(c1)[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
+112022-05-6,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2cc3ccccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112309-61-2,CCRIS,1,-1,,CC1=C(Cl)C(=O)OC1O,"LALONDE,RT, COOK,GP, PERAKYLA,H AND BU,L, STRUCTURE-ACTIVITYRELATIONSHIPS OF BACTERIAL MUTAGENS RELATED TO3-CHLORO-4-(DICHLOROMETHYL)-5-HYDROXY-2(5H)- FURANONE: AN EMPHASIS ON THE EFFECTOF STEPWISE REMOVAL OF CHLORINE FROM THE DICHLOROMETHYL GROUP, CHEM. RES.TOXICOL. 4(5):540-545, 1991"
+244-63-3,EPA2,1,-1,"NORHARMAN",c1ccc2c(c1)[nH]c3cnccc23,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+NOCAS_M270,EPA1,1,-1,,N[C@H](CS)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+619-23-8,VITIC,1,-1,,[O-][N+](=O)c1cccc(CCl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M157,EPA1,1,-1,,CCN(CC)CCC[C@@H](C)Nc1cc(OC)cc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+80-54-6,VITIC,0,-1,,CC(CC=O)c1ccc(cc1)C(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+120388-69-4,EPA1,1,-1,,O=Nc1ccc2ccc3c4ccccc4cc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+58-14-0,VITIC,0,-1,"PYRIMETHA,PYRIMESUD,PYRITHTAR",CCc1nc(N)nc(N)c1c2ccc(Cl)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5443-49-2,EPA1,1,-1,"ALPHABROC",Br\C(=C/c1ccccc1)\C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+627-93-0,VITIC,0,-1,,COC(=O)CCCCC(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+61996-71-2,CCRIS,0,-1,,OS(=O)(=O)Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
+2465-27-2,VITIC,1,-1,"BENZOPHEN",CN(C)c1ccc(cc1)C(=N)c2ccc(cc2)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4097-53-4,CCRIS,1,-1,,Oc1c(cc(cc1[N+](=O)[O-])c2ccccc2)[N+](=O)[O-],"SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985"
+65945-06-4,EPA1,1,-1,,Oc1ccc2c(ccc3c4ccccc4ccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+279242-17-0,CCRIS,1,-1,,CC(C)(C)c1ccc(cc1)c2ccc(cc2)N=O,"HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001"
+77094-11-2,EPA1,1,-1,,Cc1cc2ncccc2c3nc(N)n(C)c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3764-01-0,EPA1,0,-1,,Clc1cc(Cl)nc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1064-48-8,EPA1,1,-1,"DR0002925",Nc1c(N=Nc2ccc(cc2)[N+](=O)[O-])c(cc3cc(c(N=Nc4ccccc4)c(O)c13)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+610-67-3,CCRIS,1,-1,,CCOc1ccccc1[N+](=O)[O-],"SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986"
+71382-44-0,CCRIS,1,-1,,N1C2C1c3cc4ccccc4cc3c5ccccc25,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+NOCAS_M159,EPA1,1,-1,,C=C[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1212-29-9,VITIC,0,-1,,S=C(NC1CCCCC1)NC2CCCCC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5633-20-5,CCRIS,0,-1,"OXYBUTYNI,OXYBUTHCL",CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2,"IWATA,T, KUNIBA,S, YAMAGUCHI,K, ARIGA,F AND HIRAMATSU,Y, MUTAGENICITYTESTS ON OXYBUTYNIN HYDROCHLORIDE, YAKURI TO CHIRYO 13(11):6637-6643,1985"
+106532-61-0,CCRIS,1,-1,,CCC(=O)\N=C\1/SN(C(=O)CC)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+98-37-3,VITIC,0,-1,,Nc1cc(ccc1O)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2082-79-3,VITIC,0,-1,,CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+35001-52-6,CCRIS,0,-1,,CCOc1ccc(cc1NC(=O)C(=O)Nc2ccccc2CC)C(C)(C)C,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
+75-17-2,EPA1,0,-1,,ON=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+773-76-2,EPA1,0,-1,"CHLOROXIN",Oc1c(Cl)cc(Cl)c2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95186-19-9,CCRIS,0,-1,"SC-36741",Nc1nc(c(CCO)c2ncnn12)c3ccccc3,"OSHIRO,Y, PIPER,CE, GARRIOTT,ML, BALWIERZ,PS, SOELTER,SG ANDROHRBACHER,E, GENETIC TOXICOLOGY STUDIES WITH A TUMOR PROMOTER, J. APPL.TOXICOL. 13(2): 91-101, 1993"
+37853-59-1,VITIC,0,-1,,Brc1cc(Br)c(OCCOc2c(Br)cc(Br)cc2Br)c(Br)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+142534-71-2,CCRIS,0,-1,,CC1(C(Cl)Cl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl,"STEINBERG,M, KINOSHITA,FK AND BALLANTYNE,M,MUTAGENICITY STUDIES WITHTOXAPHENE CONGENERS, ORGANOHALOGEN COMPD. 35(ANALYSIS, CHLORINATED BORNANES,CHIRAL CONTAMINANTS, POLYMER ADDITIVES AND MONOMERS):243-246, 1998"
+67410-22-4,EPA3,1,-1,,Nc1ccc2ccc3ccccc3c2n1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+31555-54-1,CCRIS,1,-1,,ClC(=C1OC(=O)C(=C1Cl)Cl)Cl,"SMEDS,A, FRANZEN,R AND KRONBERG,L, OCCURRENCE OF SOME CHLORINATED ENOLLACTONES AND CYCLOPENTENE-1,3-DIONES IN CHLORINE-TREATED WATERS, ENVIRON. SCI.TECHNOL. 29(9):1839-1844, 1995"
+6730-83-2,CCRIS,0,-1,,CC12CCCC(C)(C1CCC34CC(CCC23)C(=C)C4)C(=O)O,"PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) AND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986"
+141691-42-1,EPA1,1,-1,,Cn1c(N)nc2ccc(cc12)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1689-84-5,EPA1,0,-1,"BROMINAL",Oc1c(Br)cc(cc1Br)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+921-14-2,EPA1,1,-1,,CC(C)N(N)C(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+119914-60-2,CCRIS,0,-1,"OPC-17116",CC1CN(CCN1)c2cc3N(C=C(C(=O)O)C(=O)c3c(C)c2F)C4CC4,"TAKAHASHI,N, SHIBAHARA,T, KANEKO,E, ITOH,T, SHIRAGIKU,T, AWOGI,T ANDSHIBUYA, T, GENOTOXICITY STUDIES OF GREPAFLOXACIN, YAKURI TO CHIRYO22(11):4567-4577, 1994"
+674-82-8,CCRIS,0,-1,,C=C1CC(=O)O1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+172374-58-2,CCRIS,1,-1,,CC(=O)Nc1ccc(Oc2ccc(cc2)N(O)C(=O)C)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
+NOCAS_M452,EPA1,0,-1,,CCCC[C@@H](CC)COCCCN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M299,EPA1,1,-1,,Cn1c(ncc1[N+](=O)[O-])[C@H]2NC(CO)(CO)CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+145439-03-8,EPA1,1,-1,,CNc1ncn(C)c1C(=O)N(C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1066-40-6,CCRIS,0,-1,,C[Si](C)(C)O,"ISQUITH,A, MATHESON,D AND SLESINSKI,R, GENOTOXICITY STUDIES ONSELECTED ORGANOSILICON COMPOUNDS. IN VITRO ASSAYS, FOOD CHEM. TOXICOL.26(3):255-261, 1988"
+329-71-5,CCRIS,1,-1,"DR0001214",Oc1cc(ccc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+119-90-4,VITIC,1,-1,"DIANISIDI",COc1cc(ccc1N)c2ccc(N)c(OC)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5862-77-1,EPA1,1,-1,,CCOc1ccc(N)cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+159092-68-9,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c3ccccc3cc(c12)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+106428-28-8,CCRIS,1,-1,,CC12CCCC(C)(C1CCC34CC(O)(CCC23)C(=C)C4=O)C(=O)O,"COMPADRE,CM, HUSSAIN,RA, NANAYAKKARA,NPD, PEZZUTO,JM AND KINGHORN,AD,MASS SPECTRAL ANALYSIS OF SOME DERIVATIVES AND IN VITRO METABOLITES OF STEVIOL,THE AGLYCONE OF THE NATURAL SWEETENERS, STEVIOSIDE, REBAUDIOSIDE A, ANDRUBUSOSIDE, BIOMED. ENVIRON. MASS SPECTROM. 15(4):211-222, 1988"
+157730-36-4,EPA1,0,-1,,Cn1c(N)nc2nc3ccncc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+581-50-0,EPA1,1,-1,,c1ccc(nc1)c2cccnc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88133-11-3,EPA1,0,-1,"BEMITRADI",CCOCCc1c(nc(N)n2ncnc12)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98736-51-7,CCRIS,0,-1,,COC(=O)c1ccc(CN(C)N=O)cc1,"SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986"
+107759-11-5,CCRIS,1,-1,,CCOC(=O)N(N=O)C(CCC=O)c1cccnc1,"HECHT,SS AND LIN,D, COMPARATIVE MUTAGENICITY OF4-(CARBETHOXYNITROSAMINO)-4- (3-PYRIDYL)BUTANAL AND4-(CARBETHOXYNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE, MODEL COMPOUNDS FORALPHA-HYDROXYLATION OF N'-NITROSONORNICOTINE, CARCINOGENESIS 7(4):611-614,1986"
+486-56-6,CCRIS,0,-1,,CN1C(CCC1=O)c2cccnc2,"DOOLITTLE,DJ, WINEGAR,R, LEE,CK, CALDWELL,WS, HAYES,AW ANDDEBETHIZY,JD, THE GENOTOXIC POTENTIAL OF NICOTINE AND ITS MAJOR METABOLITES,MUTAT. RES. 344(3,4):95-102, 1995"
+14170-43-5,CCRIS,0,-1,,Nc1cc(c2cccc(c2c1)S(=O)(=O)O)S(=O)(=O)O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+150-90-3,EPA1,0,-1,"AMINOTSUC,DR9501565,BERNAMINE,SUCCINCAL,FESUCCINA,LISUCCINA,SUCCINANA,SUCCINABI,SUCCINATE",OC(=O)CCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+634-91-3,EPA1,0,-1,,Nc1cc(Cl)c(Cl)c(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+129927-37-3,CCRIS,0,-1,"DR9702110",CCNCC#CC(C)(C)OC(=O)C(O)(C1CCCCC1)c2ccccc2,"TAMURA,H, YAMASHITA,Y, KITAYAMA,E, IWAKURA,K, WATANABE,M AND SUMI,N,MUTAGENICITY STUDIES OF RCC-36, THE ACTIVE METABOLITE OF(+/-)-4-DIETHYLAMINO-1,1-DIMETHYLBUT-2-YN-1-YL2-CYCLOHEXYL-2-HYDROXY-2-PHENYLACETATE MONOHYDROCHLORIDE MONOHYDRATE (NS-21), ANOVEL DRUG FOR URINARY FREQUENCY AND INCONTINENCE, J. TOXICOL. SCI.22(SUPPL.1):263-274, 1997"
+106-58-1,EPA1,0,-1,,CN1CCN(C)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95933-74-7,CCRIS,1,-1,,N\C(=N/O)\c1cc(O)c(O)c(O)c1,"MIADOKOVA,E, MACAKOVA,K, PODSTAVKOVA,S AND VLECK,D, GENOTOXICPROPERTIES OF THE NEWLY SYNTHESIZED ANTINEOPLASTIC AGENTS AMIDOX, DIDOX ANDTRIMIDOX, PHARMAZIE 52(7):540-544, 1997"
+124-40-3,VITIC,0,-1,"DIMEAMINE",CNC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+87-83-2,VITIC,0,-1,,Cc1c(Br)c(Br)c(Br)c(Br)c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M44,EPA1,1,-1,,O[C@@H]1c2ccccc2c3ccc(cc13)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98114-61-5,CCRIS,1,-1,,OCCCN=N,"UKAWA-ISHIKAWA,S, SAWADA,A, KASUYA,A AND MOCHIZUKI,M, MUTAGENICITY OFISOMERIC ALKANEDIAZOTATES, PRECURSORS FOR ULTIMATE ALKYLATING SPECIES OFCARCINOGENIC N-NITROSO COMPOUNDS, MUTAT. RES. 412(1):99-107, 1998"
+75-07-0,VITIC,0,-1,"ACETALDEH",CC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+335-76-2,EPA1,0,-1,"PERFLDETE",OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+93673-34-8,CCRIS,1,-1,,O1C2C1c3cc4cc5ccccc5cc4c6cccc2c36,"BARTCZAK,AW, SANGAIAH,R, BALL,LM, WARREN,SH AND GOLD,A, SYNTHESIS ANDBACTERIAL MUTAGENICITY OF THE CYCLOPENTA OXIDES OF THE FOUR CYCLOPENTA-FUSEDISOMERS OF BENZANTHRACENE, MUTAGENESIS 2(2):101-105, 1987"
+107-19-7,VITIC,1,-1,,OCC#C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+117929-13-2,CCRIS,1,-1,,[O-][N+](=O)c1cc2CCc3cc(cc4CCc(c1)c2c34)[N+](=O)[O-],"HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTITUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988"
+62018-89-7,EPA3,1,-1,,OCCCCN(CCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+60878-02-6,CCRIS,1,-1,,[O-][N+](=O)c1oc(\C=N\c2snc3ccccc23)cc1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+173216-45-0,CCRIS,1,-1,,OCC(CN=N#N)Cc1ccccc1,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
+118326-90-2,CCRIS,0,-1,,Brc1ccc2C3CCCCC3C=Cc2c1,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
+52547-00-9,EPA1,1,-1,,Cc1cc(N)sn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+330-55-2,GENETOX,1,-1,"LINURON",CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,"CANCER RES 36:4525-4529,1976"
+87009-12-9,CCRIS,1,-1,,OC(CN=N#N)CN1C=CC(=O)NC1=O,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
+86-30-6,VITIC,0,-1,"NITROSPHA",O=NN(c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+33813-20-6,EPA1,0,-1,,S=C1SSC2=NCCN12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M347,EPA1,0,-1,,COC(=O)[C@H]([C@H]1CCCCN1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+18458-01-0,CCRIS,1,-1,,Cc1ccc(CC2CO2)cc1,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
+105-60-2,VITIC,0,-1,"CAPROLACT",O=C1CCCCCN1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+76180-96-6,EPA1,1,-1,,Cn1c(N)nc2c3cccnc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M16,EPA1,1,-1,,C[C@@H](O)CN(C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91254-96-5,CCRIS,1,-1,,Oc1cc2cccc3ccc4c(ccc1c4c23)[N+](=O)[O-],"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
+115085-17-1,CCRIS,1,-1,,O1C=CC=Cc2c1c3cc4ccccc4cc3c5ccccc25,"KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990"
+82789-18-2,CCRIS,0,-1,,OC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4,"PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992"
+91575-29-0,EPA1,1,-1,,CC(=O)Nc1ccc(Cc2ccc(NC(=O)C)c(Cl)c2)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+84987-77-9,EPA1,1,-1,,ClCCOC\C(=C/Cl)\Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1204-60-0,EPA1,0,-1,,O=Cc1cccc(c1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+104535-31-1,CCRIS,0,-1,,CC(O)Cc1cc(N)cc(c1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
+23564-05-8,EPA1,1,-1,"THIOPHAME",COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-59-8,CCRIS,0,-1,"MEMALONAT",COC(=O)CC(=O)OC,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
+95-85-2,EPA1,1,-1,,Nc1cc(Cl)ccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+29927-08-0,VITIC,1,-1,,Cc1cc2nc(N)sc2cc1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+65002-17-7,CCRIS,0,-1,"THIOBUTAR",CC(C)(S)C(=O)NC(CS)C(=O)O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON N-(2-MERCAPTO-2-METHYLPROPIONYL)-L-CYSTEINE (SA96), IYAKUHIN KENKYU 16(4):784-792,1985"
+194-69-4,EPA1,1,-1,,c1ccc2c(c1)ccc3c2ccc4ccc5ccccc5c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+158729-28-3,CCRIS,0,-1,,Clc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+92180-79-5,EPA1,1,-1,,Cc1nc2ccc3c(nc(N)n3C)c2nc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88-74-4,VITIC,0,-1,,Nc1ccccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+109-97-7,EPA1,0,-1,,c1cc[nH]c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2314-97-8,CCRIS,1,-1,,FC(F)(F)I,"DODD,DE, LEDBETTER,AD AND MITCHELL,AD, GENOTOXICITY TESTING OF THEHALON REPLACEMENT CANDIDATES TRIFLUOROIODOMETHANE (CF3I) AND1,1,1,2,3,3,3-HEPTAFLUOROPROPANE (HFC-227EA) USING THE SALMONELLA TYPHIMURIUMAND L5178Y MOUSE LYMPHOMA MUTATION ASSAYS AND THE MOUSE MICRONUCLEUS TEST,INHALATION TOXICOL. 9(2):111-131, 1997"
+161697-03-6,EPA1,1,-1,,Cc1nc2ccc(N)c(C)c2nc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2940-63-8,EPA1,0,-1,,COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+59229-75-3,CCRIS,1,-1,,Cc1c(N)cc(cc1N)[N+](=O)[O-],"GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001"
+68107-25-5,EPA3,1,-1,,C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2C[C@@]3(C)[C@H](O)C[C@H](O)C[C@H]13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+78415-72-2,EPA1,0,-1,"MILRINONE",Cc1nc(O)c(cc1c2ccncc2)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75321-20-9,EPA1,1,-1,,[O-][N+](=O)c1cc(c2ccc3cccc4ccc1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+65734-38-5,EPA1,1,-1,,CC(=O)NNc1ccc(CO)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2234-13-1,VITIC,0,-1,,Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+105708-67-6,CCRIS,1,-1,,CC(=O)OC1Cc2cc3cccc4ccc5ccc1c2c5c34,"ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTERACT. 58(3):253-275,1986"
+6637-88-3,EPA1,1,-1,,Cc1cc(c(N)c(N=Nc2ccc(cc2C)c3ccc(N=Nc4ccc(O)c(c4)C(=O)O)c(C)c3)c1N)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+100-16-3,CCRIS,1,-1,,NNc1ccc(cc1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+NOCAS_M397,EPA1,0,-1,,CC[C@@H](C)[C@H](C)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+19866-61-6,CCRIS,0,-1,,[O-][n+]1cc2cccnc2cn1,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+63390-12-5,EPA1,1,-1,,Nc1ccc(cc1Cl)c2cc(Cl)c(N)c(Cl)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+142044-38-0,CCRIS,0,-1,,[O-][n+]1cccc2C3OC3C=Cc12,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
+156-59-2,VITIC,0,-1,,Cl\C=C/Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+621-42-1,VITIC,0,-1,"ACAMPHEN3",CC(=O)Nc1cccc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+24305-27-9,CCRIS,0,-1,,NC(=O)C1CCCN1C(=O)C(Cc2c[nH]cn2)NC(=O)C3CCC(=O)N3,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
+60877-92-1,CCRIS,1,-1,,Oc1ccc(\C=N\c2snc3ccccc23)cc1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+31125-05-0,CCRIS,1,-1,,CC(=O)c1ccc(cc1)N=O,"GUPTA,RL, SINGH,M AND JUNEJA,TR, MUTAGENICITY OF CERTAIN PARASUBSTITUTED NITROSOBENZENES - A STRUCTURE ACTIVITY RELATIONSHIP, INDIAN J. EXP.BIOL. 25(7):445-449, 1987"
+NOCAS_M280,EPA1,1,-1,,CC(C)NC[C@@H]1CCc2cc(CO)c(cc2N1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+80-15-9,VITIC,1,-1,"CUMENHPER",CC(C)(OO)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+82-33-7,EPA1,1,-1,,Nc1ccc(N)c2C(=O)c3c(cccc3[N+](=O)[O-])C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+139-13-9,VITIC,0,-1,"BINATRIGL,FENITRTAC,DR9506050,NITRILOTR",OC(=O)CN(CC(=O)O)CC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+303-98-0,CCRIS,0,-1,"UBIDECARE",COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C,"IKEDA,K SUZUKI,Y AND YOSHIMURA,I, MUTAGENICITY OF COENZYME Q10, J.NUTR. SCI. VITAMINOL. 51(1):45-47, 2004."
+9003-53-6,EPA3,0,-1,,C[C@H](CCc1ccccc1)c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+119631-01-5,EPA1,1,-1,,Cc1ccc2nc3cc(C)c(N)cc3nc2c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+67-68-5,VITIC,0,-1,"DIMESULFO",CS(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+613-93-4,VITIC,0,-1,,CNC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3570-75-0,CCRIS,1,-1,"NIFURTHIA",[O-][N+](=O)c1oc(cc1)c2csc(NNC=O)n2,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+110-71-4,VITIC,1,-1,,COCCOC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+78448-09-6,EPA1,1,-1,,Oc1cccc2c1ccc3[nH]c4ccc5ccccc5c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+812-00-0,VITIC,0,-1,,COP(=O)(O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+123-86-4,VITIC,0,-1,"BUACETATE",CCCCOC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2227-17-0,CCRIS,1,-1,,ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
+88598-57-6,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3c4CCCCc4cc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+530-78-9,EPA1,0,-1,"FLUFENAAL,FLUFENAMA",OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+824-94-2,EPA1,0,-1,,COc1ccc(CCl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+632-21-3,EPA1,1,-1,,ClC(Cl)C(=O)C(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109897-80-5,CCRIS,0,-1,,OC1C(O)c2cc3ccc(cc3cc2CC1=O)[N+](=O)[O-],"FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986"
+NOCAS_M112,EPA1,1,-1,,CC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+146177-62-0,EPA1,1,-1,,Cc1nc2c(C)c(C)c3c(nc(N)n3C)c2nc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16783-47-4,VITIC,1,-1,,C=CN=Nc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M328,EPA1,0,-1,,CN1C[C@@H](c2ccccc2)c3cccc(N)c3C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55804-66-5,EPA1,0,-1,,CCOC(=O)C1=Cc2cc3CCCN4CCCc(c2OC1=O)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+20426-12-4,CCRIS,0,-1,"DR9800115",Oc1ccc(\C=C\C(=O)c2ccccc2)cc1,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+35144-55-9,CCRIS,0,-1,,OC(=O)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 1984"
+533-73-3,EPA1,1,-1,,Oc1ccc(O)c(O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+123-39-7,VITIC,0,-1,"MEFORMAMI",CNC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+163275-60-3,CCRIS,1,-1,,Fc1cccc2c1ccc3cccnc23,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+52278-77-0,CCRIS,0,-1,,NC1=NC(=O)N(C=C1O)C2CC(O)C(CO)O2,"ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998"
+102791-34-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3cccc4C(=O)Oc1c2c34,"EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986"
+142713-67-5,CCRIS,0,-1,,CC(NCc1ccccc1)C(=O)NCc2ccccc2,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992"
+83-26-1,VITIC,0,-1,"PINDONE",CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+99-51-4,VITIC,1,-1,,Cc1ccc(cc1C)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4803-27-4,GENETOX,1,-1,"ANTRAMYCI",Cc1ccc2C(=O)N3C=C(CC3C(O)Nc2c1O)\C=C\C(=O)N,"PROC NATL ACAD SCI USA 70:782-786,1973"
+NOCAS_M451,EPA1,0,-1,,COC(=C1[C@H](C(=C(C)N=C1C)C(=O)OCC(=O)C)c2ccccc2[N+](=O)[O-])O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110004-65-4,CCRIS,1,-1,,CS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4cc(ccc24)N=N#N)N=N#N)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
+606-31-5,EPA1,1,-1,,[O-][N+](=O)c1cccc(c1C=O)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88488-97-5,EPA1,1,-1,,Oc1ccc2c(c1)c3ccccc3c4cc5ccccc5cc24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60032-80-6,EPA1,1,-1,,C1CCc2c(C1)cc3c4ccccc4cc5c6ccccc6c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+117549-85-6,CCRIS,0,-1,,N\C(=N/OC1OC(C(O)C(O)C1O)C(=O)O)\c2ccccc2,"CLEMENT,B CHRISTIANSEN,K AND GIRRESER,U, PHASE 2 METABOLITES OFN-HYDROXYLATED AMIDINES (AMIDOXIMES): SYNTHESIS, IN VITRO FORMATION BY PIGHEPATOCYTES, AND MUTAGENICITY TESTING, CHEM. RES. TOXICOL. 14(3):319-326,2000"
+66357-59-3,EPA1,0,-1,"RANTBICIT",CN\C(=C\[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+118745-15-6,EPA1,1,-1,,O=Nc1c2ccccc2c3ccc4cccc5ccc1c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50-79-3,VITIC,0,-1,,OC(=O)c1cc(Cl)ccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+83435-67-0,EPA1,0,-1,"DELAPRIL,CV-3317",CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C2Cc3ccccc3C2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13177-31-6,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c3cccc4cccc(c12)c34,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
+39720-27-9,EPA1,1,-1,,CC(=O)Oc1ccc(CCl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+315-30-0,VITIC,0,-1,"ALLOPURIN",Oc1[nH]cnc2nncc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+95-55-6,VITIC,1,-1,"AMINOPHEO",Nc1ccccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+26541-51-5,EPA2,1,-1,,O=NN1CCSCC1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+1838-94-4,CCRIS,0,-1,,CC1(CO1)C=C,"GERVASI,PG, CITTI,L, DEL MONTE,M, LONGO,V AND BENETTI,D, MUTAGENICITYAND CHEMICAL REACTIVITY OF EPOXIDIC INTERMEDIATES OF THE ISOPRENE METABOLISM ANDOTHER STRUCTURALLY RELATED COMPOUNDS, MUTAT. RES. 156(1-2):77-82,1985"
+33448-26-9,EPA1,1,-1,,CNC1Cc2cccc3cccc(C1)c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75586-69-5,EPA1,1,-1,,C[n+]1c2ccccc2cc3cc(N)ccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+84498-34-0,EPA1,0,-1,,Oc1cc2ccccc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91897-48-2,EPA1,1,-1,,CN1CC(=C[C@@H]2[C@H]1Cc3cn(CC=C)c4cccc2c34)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4261-14-7,EPA1,1,-1,"BZADENINE",Nc1ncnc2c1ncn2Cc3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+25834-80-4,VITIC,1,-1,,Nc1ccc(Cc2ccc(N)c(Cc3ccc(N)cc3)c2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+542-56-3,VITIC,1,-1,"IBUNITRIT",CC(C)CON=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+106871-13-0,EPA1,1,-1,,Cc1ccc(cc1N(CCCl)CCCl)C(O)(P(=O)(O)O)P(=O)(O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7492-66-2,EPA3,0,-1,,CCOC(OCC)\C=C(\C)/CCC=C(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+94-58-6,EPA2,0,-1,,CCCc1ccc2OCOc2c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+93957-55-2,EPA1,0,-1,,CC(C)n1c(\C=C\[C@H](O)C[C@@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+53340-16-2,EPA1,1,-1,"DR9800521",CC[N+](=C1C=CC2=Nc3c(OC2=C1)cc(N)c4ccccc34)CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2243-61-0,VITIC,1,-1,,Nc1ccc(N)c2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+20589-85-9,CCRIS,1,-1,,Cl\C=C(/Cl)\C(Cl)Cl,"NESTMANN,ER, LEE,EGH, MATULA,TI, DOUGLAS,GR AND MUELLER,JC,MUTAGENICITY OF CONSTITUENTS IDENTIFIED IN PULP AND PAPER MILL EFFLUENTS USINGTHE SALMONELLA/MAMMALIAN-MICROSOME ASSAY, MUTAT. RES. 79:203-212,1980"
+637-07-0,EPA1,0,-1,"CLOFIBRAT",CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54749-90-5,EPA2,1,-1,,OCC(O)C(O)C(O)C(NC(=O)N(CCCl)N=O)C=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+20324-66-7,CCRIS,1,-1,,Cc1cc(O)c2C(=O)c3c(O)cc(O)c(O)c3C(=O)c2c1,"MOROOKA,N, NAKANO,S, ITOI,N AND UENO,Y, THE CHEMICAL STRUCTURE AND THEMUTAGENICITY OF EMODIN METABOLITES, AGRIC. BIOL. CHEM. 54(5):1247-1252,1990"
+108-46-3,VITIC,0,-1,"RESORCINO",Oc1cccc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+17526-24-8,EPA1,1,-1,,CC(=O)OCc1c2ccccc2cc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54827-17-7,VITIC,0,-1,,Cc1cc(cc(C)c1N)c2cc(C)c(N)c(C)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+85-33-6,EPA1,1,-1,"LACTAROVI",CC(=C)c1ccc(C)c2ccc(C=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+144425-09-2,CCRIS,1,-1,,COc1ccc2cc(c3C=CC(=O)Oc3c2c1)[N+](=O)[O-],"SCHIMMER,O AND DREWELLO,U, 9-METHOXYTARIACURIPYRONE, A NATURALLYOCCURRING NITRO-AROMATIC COMPOUND WITH STRONG MUTAGENICITY IN SALMONELLATYPHIMURIUM, MUTAGENESIS 9(6):547-551, 1994"
+109237-00-5,CCRIS,0,-1,,CC(=O)C1=CCC2C3=CCC4=CC(O)C(O)CC4(C)C3CC(O)C12C,"DUH,CY, KINGHORN,AD AND PEZZUTO,JM, CELL-CYCLE SPECIFIC CYTOTOXICITYMEDIATED BY STIZOPHYLLIN(2ALPHA,3BETA,12BETA-TRIHYDROXYPREGNA-4,7,16-TRIEN-20-ONE), A NOVELELECTROPHILIC PREGNANE ISOLATED FROM STIZOPHYLLUM RIPARIUM, CHEM.-BIOL.INTERACT. 80(1):43-56, 1991"
+50-30-6,VITIC,0,-1,,OC(=O)c1c(Cl)cccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+118995-84-9,CCRIS,0,-1,,CC(C)(C)NC(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,"STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GLUTATHIONE, MUTAT. RES.206(4): 459-465, 1988"
+556-08-1,VITIC,0,-1,"ACEDOBEN,DEANOACDB",CC(=O)Nc1ccc(cc1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+78-11-5,EPA2,0,-1,"PENTAERTN",[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+699-18-3,CCRIS,0,-1,,[O-][N+](=O)\C=C\c1occc1,"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+2880-58-2,EPA1,0,-1,,COC1=CC(=O)C=CC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+115459-65-9,EPA1,1,-1,,[O-][N+](=O)c1ccc(cc1)C(=O)OC[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55936-77-1,EPA3,1,-1,,CN(OC(=O)C)c1ccc(cc1)N=Nc2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+17627-75-7,CCRIS,0,-1,,COc1ccc(\C=C\C)c(OC)c1,"RAMOS-OCAMPO,VE AND HSIA,MTS, MUTAGENICITY AND DNA-DAMAGING ACTIVITYOF CALAMUS OIL, ASARONE ISOMERS, AND DIMETHOXYPROPENYLBENZENE ANALOGUES,PHILLIP. ENTOMOL. 7(3):275-291, 1988"
+199536-65-7,CCRIS,1,-1,,ClC1=C(CBr)COC1=O,"LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENTS,CHEM. RES. TOXICOL.10(12):1427-1436, 1997"
+116530-07-5,CCRIS,1,-1,,Cc1cccc2ccc(cc12)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
+NOCAS_M172,EPA1,1,-1,,O[C@@H]1CCO[P@](=O)(N1)N(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+931-97-5,VITIC,0,-1,,OC1(CCCCC1)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+69839-83-4,EPA1,1,-1,"DIDOX,VF-147",ONC(=O)c1ccc(O)c(O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5845-67-0,CCRIS,0,-1,"CYCLEUGLY",CC(C)CC1NC(=O)CNC1=O,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
+103-30-0,VITIC,0,-1,,C(=C\c1ccccc1)/c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+51857-25-1,CCRIS,1,-1,,Cc1c(cc(cc1[N+](=O)[O-])N=[N+]([O-])c2cc(c(C)c(c2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001"
+136112-70-4,CCRIS,1,-1,,Nc1nc(nc2c1ncn2c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
+608-71-9,VITIC,0,-1,,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+57018-52-7,EPA3,1,-1,,C[C@@H](O)COC(C)(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+50-76-0,EPA1,0,-1,,CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)C2=C(N)C(=O)C(=C3Oc4c(C)ccc(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@@H](NC5=O)C(C)C)c4N=C23)C)[C@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]7CCCN7C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+20917-49-1,EPA2,1,-1,,O=NN1CCCCCCC1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+80-09-1,EPA1,0,-1,,Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3237-50-1,VITIC,0,-1,,OC1(O)C(=O)NC(=O)NC1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+53716-49-7,CCRIS,0,-1,"CARPROFEN",CC(C(=O)O)c1ccc2c(c1)[nH]c3ccc(Cl)cc23,"KADOTANI,S, ARISAWA,M AND MARUYAMA,HB, MUTAGENICITY EXAMINATION OFSEVERAL NON- STEROIDAL ANTI-INFLAMMATORY DRUGS IN BACTERIAL SYSTEMS, MUTAT. RES.138(2-3): 133-136, 1984"
+NOCAS_M557,EPA1,0,-1,,CC[C@@H](CO)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+116505-53-4,CCRIS,1,-1,,OC(=O)CCCc1ccc(NCCCl)cc1,"FERGUSON,LR, PALMER,BD AND DENNY,WA, MICROBIAL MUTAGENICITY OFCHLORAMBUCIL, ITS HALF-MUSTARD AND MITOMYCIN C. A MODIFIED SCREENING STRATEGYFOR GENETIC TOXICOLOGY OF BIS-ALKYLATING ANTI-TUMOUR DRUGS, ANTI-CANCER DRUGDES. 3(1): 67-76, 1988"
+106-43-4,VITIC,0,-1,,Cc1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+15826-37-6,EPA1,0,-1,"CROMOLYNN,CROMOLYN",OC(COc1cccc2OC(=CC(=O)c12)C(=O)O)COc3cccc4OC(=CC(=O)c34)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+191861-19-5,CCRIS,1,-1,,Fc1cc2cccnc2c3ncccc13,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+235760-37-9,VITIC,1,-1,,Cc1cc(C)c2nsnc2c1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+105361-85-1,CCRIS,0,-1,,ONc1cccc(c1)c2ccccc2,"IOANNIDES,C, LEWIS,DFV, TRINICK,J, NEVILLE,S, SERTKAYA,NN, KAJBAF,MAND GORROD,JW, A RATIONALE FOR THE NON-MUTAGENICITY OF 2- AND 3-AMINOBIPHENYLS,CARCINOGENESIS 10(8):1403-1407, 1989"
+81-16-3,VITIC,1,-1,,Nc1ccc2ccccc2c1S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+15307-79-6,EPA1,0,-1,"DICLOFENC,DICLOFDEA,DICLOFDIE,DICLDIOLA,DICLHOETP,DICLOFENK,DICLOFENA",OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+133-32-4,EPA1,0,-1,"INDOLEBUT",OC(=O)CCCc1c[nH]c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106589-49-5,EPA1,1,-1,,C1Cc2ccc3nc4ccc5ccccc5c4cc3c2C=C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91254-93-2,CCRIS,1,-1,,Oc1cc2c(ccc3ccc4cccc1c4c23)[N+](=O)[O-],"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
+88-06-2,VITIC,0,-1,,Oc1c(Cl)cc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+534-22-5,VITIC,0,-1,,Cc1occc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+124-02-7,VITIC,0,-1,,C=CCNCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+534-52-1,CCRIS,0,-1,"DNOC",Cc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],"HRELIA,P, VIGAGNI,F, MAFFEI,F, MOROTTI,M, COLACCI,A, PEROCCO,P,GRILLI,S AND CANTELLI-FORTI,G, GENETIC SAFETY EVALUATION OF PESTICIDES INDIFFERENT SHORT-TERM TESTS, MUTAT. RES. 321(4):219-228, 1994"
+10396-68-6,CCRIS,0,-1,,OC1COC(Nc2ccc(cc2)C(=O)O)C(O)C1O,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
+129833-03-0,CCRIS,0,-1,,CC(=O)C1(C)OC12C(=O)C=Cc3ccccc23,"ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. (12):1227-1236,1990"
+16354-52-2,EPA1,0,-1,,CCc1c2ccccc2c(CC)c3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1072-83-9,EPA1,1,-1,"ACPYRROL2",CC(=O)c1ccc[nH]1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17626-02-7,CCRIS,1,-1,,COc1cc(N)c(OC)cc1N,"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
+262-20-4,VITIC,0,-1,,O1c2ccccc2Sc3ccccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+257948-44-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)c3nc4ccccc4c5c6ccccc6nc2c35,"UPTON,M AND UPTON,C, NOVEL NITRATED DERIVATIVES OF5,8-DIAZABENZO[C]-PHENANTHRENE AND 9,14-DIAZADIBENZ[A,E]ACEPHENANTHRYLENE:NEWCLASSES OF POTENT MUTAGENIC COMPOUNDS, MUTAGENESIS 14(6):587-593,1999"
+7213-59-4,EPA3,1,-1,,COc1cc2C(=O)c3cc(C)cc(O)c3C(=O)c2c(O)c1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+1121-55-7,CCRIS,0,-1,,C=Cc1cccnc1,"BRUNNEMANN,KD, RIVENSON,A, CHENG,SC, SAA,V AND HOFFMANN,D, A STUDY OFTOBACCO CARCINOGENESIS XLVII. BIOASSAYS OF VINYLPYRIDINES FOR GENOTOXICITY ANDFOR TUMORIGENICITY IN A/J MICE, CANCER LETT. 65(2):107-113, 1992"
+113-98-4,EPA3,0,-1,,CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+1606-67-3,EPA1,1,-1,,Nc1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5323-95-5,EPA1,0,-1,,CCCCCC[C@H](O)C\C=C/CCCCCCCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+67616-44-8,CCRIS,1,-1,,OCCSN=O,"CARTER,MH AND JOSEPHY,PD, MUTAGENICITY OF THIONITRITES IN THE AMESTEST. THE BIOLOGICAL ACTIVITY OF THIYL FREE RADICALS,BIOCHEM. PHARMACOL.35(21):3847-3851, 1986"
+3844-63-1,EPA3,1,-1,,O=NN1CCNC1=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+41340-25-4,CCRIS,0,-1,"ETODOLAC",CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12,"IWAKURA,K, TAMURA,H, KITAYAMA,E, HAMASU,Y, NAGASAWA,H, SUMI,N ANDNOMURA,A, MUTAGENICITY STUDIES OF ETODOLAC. (1). REVERSE MUTATION TEST ONBACTERIA, OYO YAKURI 40(6):723-726, 1990"
+590-21-6,CCRIS,1,-1,,C\C=C\Cl,"SIMMON,VF, KAUHANEN,K AND TARDIFF,RG, MUTAGENIC ACTIVITY OF CHEMICALSIDENTIFIED IN DRINKING WATER, DEV. TOXICOL. ENVIRON. SCI. 2:249-258,1977"
+573-58-0,EPA1,1,-1,"CONGORED",Nc1c(cc(c2ccccc12)S(=O)(=O)O)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M253,EPA1,1,-1,,[O-][N+](=O)c1ccc(OC[C@H]2CO2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+239-35-0,EPA1,1,-1,,c1ccc2c(c1)ccc3c4ccccc4sc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6358-23-2,VITIC,1,-1,,Oc1ccccc1Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+61695-74-7,EPA3,1,-1,,C1O[C@@H]1c2ccc3ccc4cccc5ccc2c3c45,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+79-46-9,EPA2,1,-1,"NITROPR-2",CC(C)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+1319-69-3,CCRIS,0,-1,"GLYCEROCA,GLYCEROFE,GLYCEROMG,GLYCEROMN,GLYCERPHO,GLYCEROPH",OCC(O)COP(=O)(O)O,"PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991"
+1401-55-4,CCRIS,0,-1,,Oc1cc(cc(O)c1O)C(=O)OCC2OC(OC(=O)c3cc(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c(O)c3)C(OC(=O)c5cc(O)c(O)c(O)c5)C(OC(=O)c6cc(O)c(O)c(O)c6)C2OC(=O)c7cc(O)c(O)c(O)c7,"WATANABE,K, SASAKI,T AND KAWAKAMI,K, COMPARISONS OF CHEMICALLY-INDUCEDMUTATION AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 AND TA2638,AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY III ANDEVALUATION OF THE USEFULNESS OF THESE STRAINS, MUTAT. RES. 416(3):169-181,1998"
+55-18-5,VITIC,1,-1,"NITROSODI",CCN(CC)N=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+100-19-6,VITIC,1,-1,"DR9510451",CC(=O)c1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+69866-21-3,CCRIS,0,-1,"CC-1065",COc1c(O)c2N(CCc2c3cc([nH]c13)C(=O)N4CCc5c4c(O)c(OC)c6[nH]c(cc56)C(=O)N7CC8CC89C7=CC(=O)c%10[nH]cc(C)c9%10)C(=O)N,"HARBACH,PR, TRZOS,RJ, MAZUREK,JH, ZIMMER,DM, PETZOLD,GL AND BHUYAN,BK,GENOTOXICITY OF THE ANTITUMOR ANTIBIOTIC CC-1065, MUTAGENESIS 1(6):407-410,1986"
+128753-82-2,CCRIS,1,-1,,COC12OOC1(C)Oc3ccccc23,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
+2208-41-5,EPA1,0,-1,"OHMELATO6",COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+39482-21-8,CCRIS,1,-1,,C[Si](C)(C)CN(N=O)C(=O)N,"HAKURA,A, KOHDA,K AND KAWAZOE,Y, STUDIES ON CHEMICAL CARCINOGENS ANDMUTAGENS. XXXIX. MUTAGENIC N-TRIMETHYLSILYLMETHYL-N-NITROSOUREA AS A BIOLOGICALALKYLATING AGENT EQUIVALENT TO N-METHYL-N-NITROSOUREA (MNU), MUTAT. RES.157(1):87-93, 1985"
+51483-40-0,EPA1,1,-1,,ClC(CBr)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+620-89-3,CCRIS,1,-1,,Cc1ccc(Nc2ccc(cc2)[N+](=O)[O-])cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, MUTAGENICITY OF THE ANTISCHISTOSOMALAGENT AMOSCANATE AND ITS HYDROLYTIC AND RELATED PARA SUBSTITUTED4-NITRODIPHENYLAMINE PRODUCTS, MED. SCI. RES. 20(10):365-368, 1992"
+NOCAS_M555,EPA1,0,-1,,CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+134-03-2,EPA1,0,-1,"ASCORBATE,ASCORBBIS,ASCORBACA,FE2ASCORB,MAGNESACS,ASCORBAMN,ASCORBATK,ASCORBANA",OC[C@H](O)[C@H]1OC(=C(O)C1=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M27,EPA1,1,-1,,O[C@H]1C=C2c3ccc4ccccc4c3c5cccc([C@@H]1O)c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55738-54-0,EPA2,1,-1,,CN(C)CNc1oc(\C=C\c2oc(cc2)[N+](=O)[O-])nn1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+57-57-8,VITIC,1,-1,"PROPIOLAC",O=C1CCO1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+65-45-2,VITIC,0,-1,"SALICYLAM",NC(=O)c1ccccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+15104-03-7,EPA3,1,-1,,CC1CCN(CC1)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+18715-54-3,CCRIS,1,-1,,C[Si](C)(CCCOCC1CO1)c2ccc(cc2)[Si](C)(C)CCCOCC3CO3,"SCHWEIKL,H SCHMALZ,G AND WEINMANN,W MUTAGENIC ACTIVITY OF STRUCTURALLYRELATED OXIRANES AND SILORANES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.521(1-2):19-27, 2002"
+NOCAS_M205,EPA1,1,-1,,CC(C)(C)OC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+89-75-8,EPA1,1,-1,,ClC(=O)c1ccc(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105-67-9,EPA3,1,-1,"DR0003885",Cc1ccc(O)c(C)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+6098-44-8,EPA1,1,-1,,CC(=O)ON(C(=O)C)c1ccc2c(Cc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2432-99-7,VITIC,0,-1,,NCCCCCCCCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+689-98-5,CCRIS,1,-1,"DR9602185",NCCCl,"STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GLUTATHIONE, MUTAT. RES.206(4): 459-465, 1988"
+1127-45-3,CCRIS,0,-1,,Oc1cccc2ccc[n+]([O-])c12,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
+26227-73-6,EPA3,1,-1,,CCCCc1ccc(cc1)\N=C/c2ccc(OC)cc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+83-67-0,VITIC,0,-1,"THEOBSANA,THEOBROMI,THEOBSACA",CN1C(=O)NC(=O)c2c1ncn2C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+19213-09-3,CCRIS,0,-1,"DEETBUCET",CC(O)CC(=O)Nc1ccc(O)cc1,"NOHMI,T, ISHIDATE,M,JR, HIRATSUKA,A AND WATABE,T, MECHANISM OFMETABOLIC ACTIVATION"
+62-23-7,CCRIS,1,-1,"JM-290,NITROBEZP",OC(=O)c1ccc(cc1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+5711-16-0,CCRIS,0,-1,,CC1CC23CCC4C(C)(CCCC4(C)C(=O)O)C2CCC1(O)C3,"PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985"
+765-87-7,EPA1,1,-1,"CYCLOHE12",O=C1CCCCC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6728-26-3,CCRIS,1,-1,"DR9604934",CCC\C=C\C=O,"EDER,E, DEININGER,C, NEUDECKER,T AND DEININGER,D, MUTAGENICITY OFBETA-ALKYL SUBSTITUTED ACROLEIN CONGENERS IN THE SALMONELLA TYPHIMURIUM STRAINTA100 AND GENOTOXICTY TESTING IN THE SOS CHROMOTEST, ENVIRON. MOL. MUTAGEN.19(4):338-345, 1992"
+158729-25-0,CCRIS,0,-1,,[O-][N+](=O)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+565-64-0,CCRIS,0,-1,,OC(=O)C(Cl)CCl,"WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996"
+107-02-8,EPA1,1,-1,"ACROLEIN",C=CC=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+146795-43-9,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2Br,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
+137-66-6,CCRIS,0,-1,"ISOASCPAL",CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=C(O)C1=O)O,"PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991"
+107793-72-6,CCRIS,0,-1,"IOXILAN",CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,"MISHIMA,M, HORIUCHI,K, FUKUDA,T, HASEGAWA,T AND INOUE,M, A REVERSEMUTATION TEST OF IOXILAN IN BACTERIA, YAKURI TO CHIRYO 21(SUPPL. 6):S1571-S1574,1993"
+68641-49-6,EPA1,1,-1,,ClP(=O)(N1CCOC1=O)N2CCOC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+62674-12-8,EPA1,1,-1,,ClC1=C(Cl)C(=O)OC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+71721-78-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2Oc3cc(Cl)c(Cl)cc3Oc2c1,"DONNELLY,KC, JONES,DH AND SAFE,S, THE BACTERIAL MUTAGENICITY OFNITROPOLYCHLORINATED DIBENZO-P-DIOXINS, MUTAT. RES. 169(1-2):17-22,1986"
+98640-41-6,CCRIS,0,-1,,NC(CSC(F)(F)C(F)(F)C(F)F)C(=O)O,"GREEN,T AND ODUM,J, STRUCTURE/ACTIVITY STUDIES OF THE NEPHROTOXIC ANDMUTAGENIC ACTION OF CYSTEINE CONJUGATES OF CHLORO AND FLUOROALKENES, CHEM. BIOL.INTERACT. 54(1):15-31, 1985"
+7700-17-6,EPA3,0,-1,,COP(=O)(OC)O\C(=C/C(=O)O[C@@H](C)c1ccccc1)\C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+611-13-2,EPA1,0,-1,,COC(=O)c1occc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+623-05-2,EPA1,0,-1,"DR9600341",OCc1ccc(O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M542,EPA1,0,-1,,CCCC[C@@H](CC)COP(=O)(Oc1ccccc1)Oc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1148-79-4,EPA1,1,-1,,c1ccc(nc1)c2cccc(n2)c3ccccn3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+93535-04-7,EPA1,1,-1,,Nc1ccc(\C=C\c2cccc(Cl)c2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98-57-7,EPA1,0,-1,,CS(=O)(=O)c1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101-26-8,VITIC,0,-1,"PYRIDOSTG,PYRIDOSTI",CN(C)C(=O)Oc1ccc[n+](C)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+500-38-9,CCRIS,0,-1,"NORDIHGUA",CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y85"
+195-27-7,CCRIS,0,-1,,c1ccc2c(c1)ncc3cnc4ccccc4c23,"UPTON,M AND UPTON,C, NOVEL NITRATED DERIVATIVES OF5,8-DIAZABENZO[C]-PHENANTHRENE AND 9,14-DIAZADIBENZ[A,E]ACEPHENANTHRYLENE:NEWCLASSES OF POTENT MUTAGENIC COMPOUNDS, MUTAGENESIS 14(6):587-593,1999"
+107-13-1,VITIC,1,-1,"ACRYLONIT",C=CC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+22769-68-2,CCRIS,0,-1,"DR9604502",COC(=O)Nc1nc2cc(O)ccc2[nH]1,"SARRIF,AM, ARCE,GT, KRAHN,DF, O'NEIL,RM AND REYNOLDS,VL, EVALUATION OFCARBENDAZIM FOR GENE MUTATIONS IN THE SALMONELLA/AMES PLATE-INCORPORATION ASSAY:THE ROLE OF AMINOPHENAZINE IMPURITIES, MUTAT. RES. 321(1-2):43-56,1994"
+3414-62-8,EPA1,1,-1,,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NO)ncnc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2481-94-9,EPA1,0,-1,,CCN(CC)c1ccc(cc1)N=Nc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+104-28-9,EPA3,0,-1,,CCOCCOC(=O)\C=C/c1ccc(OC)cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+934-32-7,EPA3,0,-1,"DR0005832",Nc1nc2ccccc2[nH]1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+73-22-3,EPA3,0,-1,,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+6367-36-8,CCRIS,1,-1,,CC(C)(C)OC(=O)CN=N#N,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
+3442-62-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2nc3ccccc3nc2c1,"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
+3694-52-8,CCRIS,1,-1,,Nc1cccc(c1N)[N+](=O)[O-],"CHUNG,KT, MURDOCK,CA, ZHOU,Y, STEVENS,SE, LI,YS, WEI,CI, FERNANDO,SYAND CHOU,MW, EFFECTS OF THE NITRO GROUP ON THE MUTAGENICITY AND TOXICITY OF SOMEBENZAMINES, ENVIRON. MOL. MUTAGEN. 27(1):67-74, 1996"
+99240-66-1,CCRIS,1,-1,,CCN(C(=O)C)c1ccc2c(Cc3ccccc23)c1,"CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985"
+NOCAS_M303,EPA1,1,-1,,C[C@H](I)[C@@H]1OC[C@@H](CO)O1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+133591-33-0,EPA1,1,-1,,Cc1cc(c(C)c2c3ccccc3[nH]c12)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105579-74-6,CCRIS,1,-1,,Oc1ccc2C3C4OC4C(=O)c5c(O)ccc(C6C7OC7C(=O)c1c26)c35,"STACK,ME AND PRIVAL,MJ, MUTAGENICITY OF THE ALTERNARIA METABOLITESALTERTOXINS I, II AND III, APPL. ENVIRON. MICROBIOL. 52(4):718-722,1986"
+142-09-6,VITIC,0,-1,,CCCCCCOC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+61439-60-9,VITIC,1,-1,,CS(=O)(=O)OCCc1ccc(OCc2ccccc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5956-39-8,CCRIS,0,-1,"EPIPOLYGO",CC1(C)CCCC2(C)C1CC=C(C=O)C2C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
+106-40-1,VITIC,0,-1,,Nc1ccc(Br)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1718-34-9,EPA3,1,-1,"ALIZARIYR",OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+160543-16-8,CCRIS,0,-1,,Cc1ccc2nc3c4ccccc4C(O)C(O)c3c(C)c2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
+2642-98-0,EPA1,1,-1,"CHRYSENAM",Nc1cc2c3ccccc3ccc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+131229-64-6,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc(cc1)[N+](=O)[O-],"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+75005-80-0,CCRIS,0,-1,,NC(CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(=O)O,"VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FORMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988"
+109-06-8,EPA1,0,-1,"PICOLINAL,DR9604326",Cc1ccccn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+158729-27-2,CCRIS,0,-1,,Clc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(Cl)c1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+31566-31-1,VITIC,0,-1,"MONOSTEAR",CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+105650-23-5,EPA1,1,-1,,Cn1c(N)nc2ncc(cc12)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7230-71-9,EPA1,1,-1,,Cc1ccc2cc3ccc4ccccc4c3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1119-48-8,CCRIS,0,-1,,CNCCCC(=O)O,"WELLS,DA, THOMAS,HF AND DIGENIS,GA, MUTAGENICITY AND CYTOTOXICITY OFN-METHYL-2-PYRROLIDINONE AND 4-(METHYLAMINO)BUTANOIC ACID IN THESALMONELLA/MICROSOME ASSAY, J. APPL. TOXICOL. 8(2):135-139, 1988"
+14371-10-9,EPA3,1,-1,,O=C\C=C/c1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+56-23-5,VITIC,0,-1,"TETRA",ClC(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+104-54-1,CCRIS,0,-1,"CINNAMALC",OC\C=C\c1ccccc1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
+96-48-0,VITIC,0,-1,"BUTYROLAC",O=C1CCCO1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+66291-31-4,EPA1,0,-1,,Cc1ccc2ccc3ccccc3c2c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+42200-33-9,CCRIS,0,-1,,CC(C)(C)NCC(O)COc1cccc2CC(O)C(O)Cc12,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
+133762-84-2,CCRIS,1,-1,,COC1=NC(=O)N(CC(O)CN=N#N)C=C1C,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
+598-57-2,CCRIS,0,-1,,CN[N+](=O)[O-],"FREI,E, POOL,BL, PLESCH,W AND WIESSLER,M, BIOCHEMICAL AND BIOLOGICALPROPERTIES OF PROSPECTIVE N-NITRODIALKYLAMINE METABOLITES AND THEIR DERIVATIVES,IARC SCI. PUBL. 57(N-NITROSO COMPD: OCCURRENCE, BIOL. EFF. RELEVANCE HUM.CANCER):491-497, 1984"
+2520-60-7,VITIC,0,-1,,CC(=CCC1CCCC1=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+225366-91-6,CCRIS,1,-1,,Fc1ccc2ncccc2c1F,"KATO,T, SAEKI,K, KAWAZOE,Y AND HAKURA,A, EFFECTS OF OLIGOFLUORINESUBSTITUTION ON THE MUTAGENICITY OF QUINOLINE: A STUDY WITH TWELVEFLUOROQUINOLINE DERIVATIVES, MUTAT. RES. 439(2):149-157, 1999"
+6201-87-2,VITIC,0,-1,,Nc1cc(C(=O)O)c(O)c(c1)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+80-05-7,VITIC,0,-1,"BISPHENOA",CC(C)(c1ccc(O)cc1)c2ccc(O)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+71711-58-5,EPA1,1,-1,,Cc1c(C)c2c(N)c3ccccc3nc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+53527-28-9,CCRIS,0,-1,,CC(=O)OC1CC2C3(C)CCCC(C)(C)C3CCC2(C)C4CC=C(C=O)C(C=O)C14C,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
+4332-51-8,EPA1,1,-1,,ClCCSCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+68395-77-7,EPA1,1,-1,,Cc1cc(C)cc(NO)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+155014-05-4,CCRIS,1,-1,,Nc1cccc2ncc(F)cc12,"SAEKI,K, KAMIYA,M, SENGOKU,Y, TAKAHASHI,K AND KAWAZOE,Y, MUTAGENICITYOF FLUORINE-SUBSTITUTED AMINOQUINOLINES, HEN'IGENSEI SHIKEN 2(4):234-238,1993"
+125486-24-0,EPA1,1,-1,,CCN(CCCl)c1ccc(CCCNc2c3ccccc3nc4ccccc24)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-91-8,VITIC,0,-1,"MORPHOLIN",C1COCCN1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+6756-41-8,EPA1,0,-1,,Cc1ccc(cc1)N=Nc2c(O)ccc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+113202-71-4,CCRIS,1,-1,,O=Nc1cc2c3ccccc3ccc2c4ccccc14,"EL-BAYOUMY,K, DELCLOS,KB, HEFLICH,RH, WALKER,R, SHIUE,GH AND HECHT,SS,MUTAGENICITY, METABOLISM AND DNA ADDUCT FORMATION OF 6-NITROCHRYSENE INSALMONELLA TYPHIMURIUM, MUTAGENESIS 4(3):235-240, 1989"
+551-06-4,VITIC,1,-1,"NAPHISOTH",S=C=Nc1cccc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+109032-48-6,CCRIS,1,-1,,CNC(=O)Oc1cc2ccccc2c3ccccc13,"NARBONNE,JF, CASSAND,P, ALZIEU,P, GROLIER,P, MRLINA,G AND CALMON,JP,STRUCTURE-ACTIVITY RELATIONSHIPS OF THE N-METHYLCARBAMATE SERIES IN SALMONELLATYPHIMURIUM, MUTAT. RES. 191(1):21-27, 1987"
+517-28-2,EPA1,0,-1,,Oc1cc2C[C@@]3(O)COc4c(O)c(O)ccc4[C@@H]3c2cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+215-58-7,EPA1,1,-1,,c1ccc2cc3c4ccccc4c5ccccc5c3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+155164-62-8,CCRIS,0,-1,,ClC1=C(Cl)C(=O)N(N=C1)S(=O)(=O)c2ccc(Cl)cc2Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
+6673-35-4,CCRIS,0,-1,"PRACTOLOL,PRACTOHCL",CC(C)NCC(O)COc1ccc(NC(=O)C)cc1,"OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983"
+1985-51-9,EPA1,0,-1,,CC(=C)C(=O)OCC(C)(C)COC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+125761-28-6,CCRIS,1,-1,,CC(=O)OC1C(O)C(OC(=O)\C=C\c2ccc(O)cc2)C(CO)OC1OC34CC(C)(C)C(=O)C3C(C)(O)C5(CC5)C(=C4)C,"NAGAO,T, SAITO,K, HIRAYAMA,E, UCHIKOSHI,K, KOYAMA,K, NATORI,S,MORISAKI,N, IWASAKI,S AND MATSUSHIMA,T, MUTAGENICITY OF PTAQUILOSIDE, THECARCINOGEN IN BRACKEN, AND ITS RELATED ILLUDANE-TYPE SESQUITERPENES. I.MUTAGENICITY IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 215(2):173-8,1989"
+90-65-3,GENETOX,1,-1,,CO\C(=C/C(=O)O)\C(=O)C(=C)C,"MUTAT RES 31:347-364,1975"
+110336-19-1,CCRIS,0,-1,,O=C1CCc2ccc3ccc4ccccc4c3c12,"MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996"
+142-96-1,VITIC,0,-1,,CCCCOCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+63885-23-4,CCRIS,1,-1,,CCNC(=N)N(N=O)[N+](=O)[O-],"YAMADA,M, MATSUI,K, SOFUNI,T AND NOHMI,T, NEW TESTER STRAINS OFSALMONELLA TYPHIMURIUM LACKING O6-METHYLTRANSFERASES AND HIGHLY SENSITIVE TOMUTAGENIC ALKYLATING AGENTS, MUTAT. RES. 381(1):15-24, 1997"
+161697-02-5,EPA1,1,-1,,CNc1ccc2ncc(nc2c1C)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78-51-3,VITIC,0,-1,,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+58-08-2,VITIC,0,-1,"CAFFEINE,CAFFEINHI,CAFNABENZ,DR9504023,CAFFEINSA,CAFFEINCI,CAFNAPHNA",CN1C(=O)N(C)c2ncn(C)c2C1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3175-89-1,CCRIS,1,-1,,CN1CCc2cc3OCOc3c4c5ccccc5C(O)C1c24,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
+115-11-7,VITIC,0,-1,,CC(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+129833-00-7,CCRIS,1,-1,,CC1=CC(=O)Oc2c3OC4(C)OOC4(C)c3ccc12,"ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. (12):1227-1236,1990"
+104-88-1,VITIC,0,-1,,Clc1ccc(C=O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+35300-54-0,EPA1,1,-1,,CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+142713-66-4,CCRIS,0,-1,,CC(Br)C(=O)NC(C)(C)C,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992"
+80-78-4,CCRIS,0,1,,CC1CCC2C(C)C3C(CC4C5CC=C6CC(O)CCC6(C)C5CCC34C)N2C1,"FRIEDMAN,M AND HENIKA,PR, ABSENCE OF GENOTOXICITY OF POTATO ALKALOIDSALPHA- CHACONINE, ALPHA-SOLANINE, AND SOLANIDINE IN THE AMES SALMONELLA ANDADULT AND FETAL ERYTHROCYTE MICRONUCLEUS ASSAYS, FOOD CHEM. TOXICOL.30(8):689-694, 1992"
+188970-84-5,CCRIS,1,-1,,Oc1cccc2c1ccc3[nH]c4cc(c5ccccc5c4c23)[N+](=O)[O-],"XUE,W, LADOW,K AND WARSHAWSKY,D, SYNTHESIS, CHARACTERIZATION, ANDMUTAGENICITY OF NITRATED 7H-DIBENZO[C,G]CARBAZOLE AND ITS PHENOLIC DERIVATIVES,CHEM. RES. TOXICOL. 10(4):432-438, 1997"
+74339-98-3,CCRIS,1,-1,,OC1C=Cc2c(cc3c4ccccc4cc5c6ccccc6c2c35)C1O,"MALAVEILLE,C, HAUTEFEUILLE,A, PERIN-ROUSSEL,O, SAGUEM,S,CROISY-DELCEY,M, ZAJDELA,F AND BARTSCH,H, POSSIBLE INVOLVEMENT OF A VICINAL,NON-BAY-REGION DIHYDRODIOL EPOXIDE IN THE ACTIVATION OF DIBENZO[A,E]FLUORANTHENEINTO BACTERIAL MUTAGENS, CARCINOGENESIS 5(10):1263-1266, 1984"
+56892-30-9,EPA3,1,-1,,Oc1cc2ccc3cc4ccccc4c5ccc(c1)c2c35,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+99520-67-9,CCRIS,0,-1,,Oc1c2c3ccccc3c4ccc5ccc6cccc1c6c5c24,"RICE,JE, COLEMAN,DT, HOSTED,TJ JR, LAVOIE,EJ, MCCAUSTLAND,DJ ANDWILEY,JC JR, IDENTIFICATION OF MUTAGENIC METABOLITES OF INDENO[1,2,3-CD]PYRENEFORMED IN VITRO WITH RAT LIVER ENZYMES, CANCER RES. 45(11, PT. 1):5421-5425,1985"
+110963-29-6,CCRIS,1,-1,,NNC(=O)c1[nH]c2ccccc2c1N,"LOPEZ-DE-CERAIN,A, GARCIA,E AND GULLON,A, INFLUENCE OF THE TRIAZINERING ON THE MUTAGENICITY OF TRIAZINOINDOLES AND SOME CONGENERS, MUTAGENESIS7(1):37-39, 1992"
+138154-39-9,CCRIS,1,-1,"DR9602740",CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4C(=O)c1c23,"BERGER,B, MARQUARDT,H AND WESTENDORF,J, PHARMACOLOGICAL ANDTOXICOLOGICAL ASPECTS OF NEW IMIDAZOACRIDINONE ANTITUMOR AGENTS, CANCER RES.56(9):2094-2104, 1996"
+17928-28-8,VITIC,0,-1,,C[Si](C)(C)O[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+56548-64-2,CCRIS,1,-1,,CCN(CC)c1cc(NC(=O)C)c(cc1OC)N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-],"UMBUZEIRO,GDA FREEMAN,H WARREN,SH KUMMROW,F AND CLAXTON,LD,MUTAGENICITY EVALUATION OF THE COMMERICAL PRODUCT CI DISPERSE BLUE 291 USINGDIFFFERENT PROTOCOLS OF THE SALMONELLA ASSAY, FOOD CHEM. TOXICOL. 43(1):49-56,2004"
+2270-40-8,CCRIS,0,-1,,CC(=O)OCC12CCC(=CC1OC3C(O)C(OC(=O)C)C2(C)C34CO4)C,"LAFONT,J, ROMAND,A AND LAFONT,P, EFFECTS OF MYCOTOXINS ON BACTERIALGENETICS, MICROBIOL., ALIMENTS, NUTR. 1(3):251-258, 1983"
+33237-74-0,EPA1,0,-1,"APRINDINE,APRINDHCL",CCN(CC)CCCN(C1Cc2ccccc2C1)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56-72-4,VITIC,0,-1,"COUMAFOS",CCOP(=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+95-94-3,VITIC,0,-1,,Clc1cc(Cl)c(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4539-51-9,EPA1,1,-1,,Nc1ccc2c(c1)[nH]c3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7177-48-2,EPA3,0,-1,,CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+141511-31-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(ccc3cc4c(ccc5ccccc45)cc23)c1,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
+7437-61-8,CCRIS,0,-1,,CC(=C)C1CO1,"GERVASI,PG, CITTI,L, DEL MONTE,M, LONGO,V AND BENETTI,D, MUTAGENICITYAND CHEMICAL REACTIVITY OF EPOXIDIC INTERMEDIATES OF THE ISOPRENE METABOLISM ANDOTHER STRUCTURALLY RELATED COMPOUNDS, MUTAT. RES. 156(1-2):77-82,1985"
+74011-58-8,EPA1,1,-1,"ENOXACIN",CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+479-79-8,CCRIS,0,-1,,O=C1c2ccccc2c3ccc4ccccc4c13,"MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985"
+470-82-6,EPA1,0,-1,,C[C@@]12CC[C@@H](CC1)C(C)(C)O2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97-77-8,VITIC,0,-1,"DISULFIRA",CCN(CC)C(=S)SSC(=S)N(CC)CC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1622-62-4,CCRIS,1,-1,"FLUNITRAZ",CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+](=O)[O-],"STAIANO,N, BELISARIO,MA, DELLA MORTE,R, FARINA,C, REMONDELLI,P ANDMUSCETTOLA,G, MUTAGENIC EFFECTS OF FLUNITRAZEPAM, BOLL. SOC. ITAL. BIOL. SPER.60(12): 2247-2253, 1984"
+162050-09-1,CCRIS,1,-1,,[O-][N+](=O)c1oc(C(=O)CBr)c(Cl)c1Cl,"HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995"
+641-38-3,EPA1,0,-1,,Cc1cc(O)cc2OC(=O)c3c(O)cc(O)cc3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+938-55-6,CCRIS,1,-1,,CN(C)c1[nH]cnc2ncnc12,"KATOH,M ARAKI,A OGURA,T AND VALDIVIA,RPA,  6-DIMETHYLAMINOPURINE(6-DMAP), WHICH IS USED TO PRODUCE  MOST CLONED ANIMALS, IS MUTAGENIC INSALMONELLA TYPHIMURIUM  TA1535, MUTAT. RES. 560(2):199-201, 2004"
+422-56-0,EPA1,0,-1,,FC(F)(F)C(F)(F)C(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1156-19-0,EPA2,0,-1,"TOLAZAMID",Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+16582-03-9,EPA1,1,-1,,Nc1cccc2nc3c(N)cccc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+42471-28-3,EPA1,1,-1,"ACNU,NIMUSTINE",Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+22755-15-3,EPA1,1,-1,,CC(=O)Nc1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M330,EPA1,0,-1,,C1C=C[C@@H]2[C@@H]3C[C@@H](C=C3)[C@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112-49-2,VITIC,1,-1,,COCCOCCOCCOC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+54522-52-0,CCRIS,0,1,,COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C1C)OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(C)C(O)C(O)C9O,"KIM,SW, SON,KH AND CHUNG,KC, MUTAGENIC EFFECT OF STEROIDAL SAPONINSFROM SMILAX CHINA RHIZOMES, YAKHAK HOECHI 33(5):285-289, 1989"
+88169-60-2,CCRIS,1,-1,,COC(=O)C(N)CSCCCl,"HUMPHREYS,WG, KIM,DH, CMARIK,JL, SHIMADA,T AND GUENGERICH,FP,COMPARISON OF THE DNA-ALKYLATING PROPERTIES AND MUTAGENIC RESPONSES OF A SERIESOF S-(2-HALOETHYL)-SUBSTITUTED CYSTEINE AND GLUTATHIONE DERIVATIVES,BIOCHEMISTRY 29(45):10342-10350, 1990"
+103-33-3,VITIC,1,-1,"AZOBENZEN",c1ccc(cc1)N=Nc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+95-51-2,VITIC,0,-1,,Nc1ccccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+115-96-8,VITIC,0,-1,,ClCCOP(=O)(OCCCl)OCCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+77-06-5,EPA1,0,-1,,C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4914-30-1,CCRIS,0,-1,,CCC1=C(CC2NCCc3cc(OC)c(OC)cc23)CC4N(CCc5cc(OC)c(OC)cc45)C1,"SHUBBER,EK, JACOBSON-KRAM,D AND WILLIAMS,JR, COMPARISON OF THE AMESASSAY AND THE INDUCTION OF SISTER CHROMATID EXCHANGES: RESULTS WITH TENPHARMACEUTICALS AND FIVE SELECTED AGENTS, CELL BIOL. TOXICOL. 2(3):379-399,1986"
+51230-49-0,EPA1,1,-1,,Clc1ccc2oc3ccccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+94-75-7,VITIC,0,-1,"24-D",OC(=O)COc1ccc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+389-08-2,EPA2,0,-1,"NALIDIXNA,NALIDIXAT",CCN1C=C(C(=O)O)C(=O)c2ccc(C)nc12,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+2493-84-7,VITIC,0,-1,,CCCCCCCCOc1ccc(cc1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+75-09-2,VITIC,1,-1,"DICLOMETH",ClCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+159714-84-8,CCRIS,1,-1,,Cc1cccc2C3NC3c4cc5ccccc5cc4c12,"GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994"
+97672-08-7,EPA1,1,-1,,O=Nn1cc(CC#N)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-10-1,VITIC,0,-1,"MEIBUKETO",CC(C)CC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+122-88-3,EPA1,0,-1,"CH-100,CLOFAMINO,METFOCLPH,CLPHOACEP",OC(=O)COc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1728-96-7,CCRIS,1,-1,,COc1ccc(cc1)c2nc(c3ccc(OC)cc3)c([nH]2)c4ccc(OC)cc4,"MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000"
+100-20-9,EPA1,1,-1,"TEREPHTCL",ClC(=O)c1ccc(cc1)C(=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7493-72-3,VITIC,0,-1,,CCCCCCCCC(=O)OCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+106532-73-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3cccc(Cl)c3)\c2c1)C(=O)c4cccc(Cl)c4,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+548-93-6,EPA1,0,-1,"HOANTHRA3",Nc1c(O)cccc1C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+149922-82-7,CCRIS,1,-1,,ClC1c2cccc3ccc4c5ccccc5cc1c4c23,"GLATT,H, HENSCHLER,R, FRANK,H, SEIDEL,A, YANG,C, ABU-SHQARA,E ANDHARVEY,RG, SULFOTRANSFERASE-MEDIATED MUTAGENICITY OF 1-HYDROXYMETHYLPYRENE AND4H- CYCLOPENTA[DEF]CHRYSEN-4-OL AND ITS ENHANCEMENT BY CHLORIDE ANIONS,CARCINOGENESIS 14(4):599-602, 1993"
+104145-44-0,EPA1,1,-1,,COC(=O)c1cc2c3ccccc3[nH]c2c(n1)c4ccc5C(=O)C=CC(=O)c5n4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+85-02-9,VITIC,1,-1,,c1ccc2c(c1)ccc3ncccc23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+38915-28-5,EPA1,1,-1,,CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc3ccc(OC)nc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M582,EPA1,0,-1,,C[C@@H](O)C[N+](C)(C)NC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13674-87-8,VITIC,1,-1,,ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+85-81-4,EPA3,1,-1,,COc1cc(c2ncccc2c1)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+129251-09-8,CCRIS,0,-1,,CCC(CCOCN1C=CN(C)C1\C=N\O)[N+](=O)[O-],"SEBASTIAN,SE AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL-3-METHYL-1-[2-(3-NITROPENTYLOXYMETHYL)]IMIDAZOLIUM CHLORIDE(WR#255,128) IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST,LETTERMAN ARMY INSTITUTE OF RESEARCH, LAIR-IR-363:TOXICOLOGYSER-208, MAY1989"
+958-93-0,VITIC,0,-1,"THENYLDIA,THDIAMHCL",CN(C)CCN(Cc1ccsc1)c2ccccn2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+617-35-6,EPA1,0,-1,,CCOC(=O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106-39-8,EPA3,0,-1,,Clc1ccc(Br)cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+78-93-3,VITIC,0,-1,"BUTANONE",CCC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+63710-10-1,CCRIS,1,-1,,CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)ccc(O)c7C(=O)c6cc5C1C(=O)OC,"THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURIUM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986"
+119-84-6,VITIC,0,-1,"DIHCOUMAR",O=C1CCc2ccccc2O1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+764-42-1,EPA3,0,-1,,N#C\C=C/C#N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+32157-71-4,CCRIS,0,-1,,Brc1ccc(cc1)C(=O)C2OC2c3ccccc3,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+NOCAS_M265,EPA1,1,-1,,OC[C@H](O)CI,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M342,EPA1,0,-1,,CCCCC[C@@H](CC)OC(=O)c1cccc(c1)C(=O)O[C@H](CC)CCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M304,EPA1,1,-1,,COC(=O)[C@@]1(O[C@@]1(C)[C@H](O)C(C)C)C(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+158729-21-6,CCRIS,0,-1,,Cc1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+262-12-4,EPA2,0,-1,,O1c2ccccc2Oc3ccccc13,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+99-35-4,CCRIS,1,-1,,[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+832-69-9,VITIC,1,-1,,Cc1cccc2c1ccc3ccccc23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3761-53-3,EPA1,1,-1,,Cc1ccc(N=Nc2c(O)c(cc3cc(ccc23)S(=O)(=O)O)S(=O)(=O)O)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+38716-10-8,CCRIS,1,-1,,OCC1OC(CC1O)N2C=C(COO)C(=O)NC2=O,"PATEL,U, BHIMANI,R AND FRENKEL,K, MECHANISM OF MUTAGENICITY BY5-HYDROPEROXYMETHYL-2'-DEOXYURIDINE, AN INTERMEDIATE PRODUCT OF IONIZINGRADIATION, IN BACTERIA. HPMDU BACTERIAL MUTAGENICITY AND OXIDATION OF DNA BASES,MUTAT. RES. 283(2):145-156, 1992"
+160543-00-0,CCRIS,1,-1,,Cc1ccc2nc3c(ccc4ccccc34)c(CO)c2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
+118-92-3,VITIC,0,-1,"ANTHRANIL",Nc1ccccc1C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+63521-85-7,CCRIS,1,-1,,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)CC(C)O5)c4c(O)c3C(=O)c12)C(=O)CO,"COLE,JA AND THOMAS,HF, IMPACT OF A POINT MUTATION IN THE MUC REGION OFPLASMID PKM101 ON ANTHRACYCLINE-INDUCED MUTAGENESIS IN SALMONELLA TYPHIMURIUM,ENVIRON. MUTAGEN. 7(1):129-133, 1985"
+603-87-2,CCRIS,0,-1,,Nc1cccc(c1O)[N+](=O)[O-],"SHAHIN,MM, MUTAGENICITY EVALUATION OF NITROANILINES ANDNITROAMINOPHENOLS IN SALMONELLA TYPHIMURIUM, INT. J. COSMET. SCI. 7(6):277-289,1985"
+3153-55-7,CCRIS,1,-1,,COc1c(O)cc2CCN(C)C3Cc4ccccc4c1c23,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
+1686-14-2,CCRIS,0,-1,"PINENEOXA",CC1(C)C2CC3OC3(C)C1C2,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+188107-70-2,CCRIS,1,-1,,Cn1c2ccccc2c3ccc(cc13)[N+](=O)[O-],"ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III. METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997"
+22433-76-7,EPA1,1,-1,,CC(=O)Nc1ccc2ncccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+117-12-4,EPA1,1,-1,"ANTHRARUF",Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2154-68-9,CCRIS,0,-1,,CC1(C)CC(C(=O)O)C(C)(C)N1O,"SOSNOVSKY,G, A CRITICAL EVALUATION OF THE PRESENT STATUS OF TOXICITYOF AMINOXYL RADICALS, J. PHARM. SCI. 81(6):496-499, 1992"
+150147-09-4,CCRIS,0,-1,,OCCN(CCO)c1ccc(cc1)N=Nc2ccc(nc2)N(CCO)CCO,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
+621-77-2,VITIC,0,-1,,CCCCCN(CCCCC)CCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+135105-90-7,CCRIS,1,-1,,COc1cc(OC)c2C3C(OC4OC34)Oc2c1,"TURMO,E, SANCHEZ-BAEZA,F, BUJONS,J, CAMPS,F, CASELLAS,M, SOLANAS,AMAND MESSEGUER,A, SYNTHESIS AND MUTAGENICITY OF THE AFLATOXIN B1 MODEL 3A,8A-DIHYDRO-4,6-DIMETHOXYFURO[2,3-B]BENZOFURAN AND ITS 2,3-EPOXY DERIVATIVE, J.AGRIC. FOOD CHEM. 39(10):1723-1728, 1991"
+23590-59-2,CCRIS,1,-1,,Clc1nncc2cccnc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+27554-26-3,VITIC,0,-1,,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+108-38-3,VITIC,0,-1,,Cc1cccc(C)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+525-66-6,CCRIS,0,-1,"PROPRANOL,PROPRAHCL,PROPRAPBA,PROPRANOC,PROPRALAU",CC(C)NC[C@@H](O)COc1cccc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+160543-10-2,CCRIS,0,-1,,OCc1ccc2c(CO)c3ccc4ccccc4c3nc2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
+89-63-4,CCRIS,1,-1,,Nc1ccc(Cl)cc1[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+97461-42-2,CCRIS,1,-1,,CCCCCNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+623-24-5,EPA1,0,-1,,BrCc1ccc(CBr)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+53552-01-5,CCRIS,1,-1,,Clc1ccc(Oc2ccc(NC=O)cc2)c(Cl)c1,"MIYAUCHI,M, ENDOH,Y AND UEMATSU,T, MUTAGENIC ACTIVITY OF THE AMIDODERIVATIVES AND THEIR HYDROXAMIC ACIDS OF NITROBIPHENYL ETHERS, BULL. ENVIRON.CONTAM. TOXICOL. 55(3):446-452, 1995"
+50-02-2,CCRIS,0,1,,C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,"SINGH,H, SINGH,JR, DHILLON,VS, BALI,D AND PAUL,H, IN VITRO AND IN VIVOGENOTOXICITY EVALUATION OF HORMONAL DRUGS II. DEXAMETHASONE, MUTAT. RES. 308(1):89-97, 1994"
+2062-78-4,CCRIS,0,-1,"PIMOZIDE",Oc1nc2ccccc2n1C3CCN(CCCC(c4ccc(F)cc4)c5ccc(F)cc5)CC3,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
+162022-93-7,CCRIS,0,-1,,Clc1nncc2ccncc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+108-98-5,CCRIS,0,-1,"THIOPHENL",Sc1ccccc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+626-60-8,EPA1,0,-1,,Clc1cccnc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+103-17-3,EPA1,0,-1,"CHLORBENS",Clc1ccc(CSc2ccc(Cl)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+57-71-6,EPA3,0,-1,,CC(=O)\C(=N/O)\C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+74-95-3,EPA1,1,-1,,BrCBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+104-78-9,EPA1,0,-1,,CCN(CC)CCCN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+128350-04-9,CCRIS,0,-1,,CC(\C=C(/C#N)\c1ccc(F)cc1)C(C(C#N)c2ccc(F)cc2)c3ccccc3,"AL-ARAB,MM, GHANEM,BS AND MASLAT,AO, SYNTHESIS, SPECTROSCOPY, ANDMUTAGENICITY OF NOVEL HEPTENEDINITRILES, TOXICOL. ENVIRON. CHEM. 27(4):267-275,1990"
+2438-88-2,EPA2,0,-1,,COc1c(Cl)c(Cl)c(c(Cl)c1Cl)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+114656-96-1,EPA1,1,-1,,Cc1[nH]c2C(=O)C=C(N3CC3)C(=O)c2c4nc5ccccc5c14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+97166-13-7,CCRIS,1,-1,,CC(Cl)C(Br)CBr,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
+82-71-3,CCRIS,0,-1,,Oc1c(cc(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+645-05-6,VITIC,0,-1,"ALTRETAMI",CN(C)c1nc(nc(n1)N(C)C)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+110-82-7,VITIC,0,-1,,C1CCCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+92134-94-6,CCRIS,0,-1,,OCC(O)C(O)C(O)C1SCCN1N=O,"UMANO,K, SHIBAMOTO,T, FERNANDO,SY AND WEI,CI, MUTAGENICITY OF2-HYDROXYALKYL-N- NITROSOTHIAZOLIDINES, FOOD CHEM. TOXICOL. 22(4):253-259,1984"
+NOCAS_M327,EPA1,0,-1,,CN(C)CCO[C@@](C)(c1ccccc1)c2ccccn2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+67976-98-1,CCRIS,1,-1,,O1C2C1c3nc4ccc5ccccc5c4cc3c6ccccc26,"BONIN,AM, ROSARIO,CA, DUKE,CC, BAKER,RSU, RYAN,AJ AND HOLDER,GM, THEMUTAGENICITY OF DIBENZ[A,J]ACRIDINE, SOME METABOLITES AND OTHER DERIVATIVES INBACTERIA AND MAMMALIAN CELLS, CARCINOGENESIS 10(6):1079-1084, 1989"
+7203-89-6,EPA1,1,-1,,CN(C)N=Nc1ccc(C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M384,EPA1,0,-1,,CC(=CCC[C@](C)(OC(=O)c1ccccc1N)C=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1767-28-8,EPA1,1,-1,,Oc1ccc2ccc3c(ccc4ccc1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98736-49-3,EPA1,1,-1,,CN(Cc1cccc(c1)C#N)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+288-47-1,EPA1,1,-1,"THIAZOLE",c1cscn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95741-57-4,EPA1,1,-1,,Cc1cc2c3cc4ccccc4cc3c5cccc(c1)c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7379-35-3,EPA1,0,-1,,Clc1ccncc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M369,EPA1,0,-1,,C[C@@H](O)COC[C@@H](C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99240-67-2,CCRIS,0,-1,,CC(=O)Nc1ccc2c(Cc3ccccc23)c1OC(=O)c4ccccc4,"CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985"
+894-52-0,EPA3,1,-1,,Cc1c(C)c2c(ccc3ccccc23)c4CCC(=O)c14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+NOCAS_M457,EPA1,0,-1,,C[C@@H](N)CN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+58-54-8,VITIC,0,-1,"ETACRYNNA,ETACRYNAT",CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+87425-69-2,CCRIS,0,-1,,OC1C=Cc2cc3c(ccc4ccccc34)c(Br)c2C1O,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
+54-31-9,VITIC,0,-1,"FUROSEMID,FUROSEMNA",NS(=O)(=O)c1cc(C(=O)O)c(NCc2occc2)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+115165-01-0,CCRIS,0,-1,,Oc1cccc2c3ccccc3c4cc5ccccc5cc4c12,"KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990"
+69227-45-8,CCRIS,1,-1,,CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CNCC(N)C(=O)N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCN(C)CCCNC(=N)CC7CCC(Cl)CC7,"UMEZAWA,K, HARESAKU,M, MURAMATSU,M AND MATSUSHIMA,T, MUTAGENICITY OFANTHRACYCLINE GLYCOSIDES AND BLEOMYCINS IN A SALMONELLA ASSAY SYSTEM, BIOMED.PHARMACOTHER. 41(5):214-218, 1987"
+2353-45-9,EPA2,0,-1,"FASTGRFCF",CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)O)C=C3)c5ccc(O)cc5S(=O)(=O)O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+394-69-4,EPA1,1,-1,,Fc1cccc2ncccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95-79-4,VITIC,0,-1,,Cc1ccc(Cl)cc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+33089-36-0,EPA1,0,-1,,C1COCCOCCOCCOCCOCCOCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+38363-41-6,CCRIS,1,-1,"ISOPENBUT",CC(C)(C)NCC(O)COc1ccccc1C2CCCC2,"HUSSAIN,SS, ABOUL-ENEIN,HY, AL-DAKAN,A AND HANNAN,MA, MUTAGENICITY OFENANTIOMERS OF PENBUTOLOL, DRUG CHEM. TOXICOL. 12(1):77-83, 1989"
+420-12-2,EPA1,1,-1,,C1CS1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+497-23-4,EPA1,0,-1,"CROTONLAC",O=C1OCC=C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111858-66-3,CCRIS,1,-1,,OC1COC(C(O)C1O)N(CCc2c[nH]c3ccccc23)N=O,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
+100850-37-1,CCRIS,0,-1,,CN(CC(=O)NN)c1ccc2ccccc2c1,"RAMAMURTHY,B, PAI,SB AND RAMAKRISHNAN,T, EVALUATION OF MUTAGENICITY OFTHE ANTITUBERCULAR NAPHTHYLGLYCINE HYDRAZIDES IN SALMONELLA TYPHIMURIUM, J.BIOSCI. 9(1-2):47-52, 1985"
+148193-32-2,CCRIS,1,-1,,COc1nsc2cc(ccc12)[N+](=O)[O-],"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+115767-74-3,CCRIS,0,-1,"TAT-59",CC\C(=C(\c1ccc(OCCN(C)C)cc1)/c2ccc(OP(=O)(O)O)cc2)\c3ccc(cc3)C(C)C,"OHUCHIDA,A, TANIGUCHI,A, MAEDA,Y, KASHIHARA,A, OHMAE,S AND MIZUMOTO,T,MUTAGENICITY TESTS OF MIPROXIFENE PHOSPHATE (TAT-59), YAKURI TO CHIRYO25(SUPPL.2):S447-S456, 1997"
+15961-88-3,CCRIS,0,-1,,[O-][N+](=Nc1ccc2c(Cc3ccccc23)c1)c4ccc5c(Cc6ccccc56)c4,"CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985"
+600-14-6,EPA1,0,-1,,CCC(=O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-59-8,VITIC,0,-1,,CCCCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+67274-48-0,CCRIS,0,-1,,CC(=O)N(O)c1ccc(Br)cc1,"WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985"
+3096-63-7,EPA1,1,-1,,Cc1cccc(C)c1NO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4418-26-2,EPA1,0,-1,,CC(=O)C1=C(O)C=C(C)OC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M140,EPA1,1,-1,,O1[C@@H]2[C@H]1c3ccccc3c4c2ccc5ccccc45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M458,EPA1,0,-1,,CC(C)C[C@@H](C)Nc1ccc(Nc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24961-39-5,EPA1,1,-1,,BrCc1c2ccccc2cc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+482-66-6,CCRIS,0,-1,,C1Cc2ccc3c(ccc4ccccc34)c2C1,"PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOGENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993"
+2815-45-4,CCRIS,0,-1,,CC(C)(C)C1CCC2(CC1)CO2,"SINSHEIMER,JE, CHAKRABORTY,PK, MESSERLY,EA AND GADDAMIDI,V,MUTAGENICITY OF OXASPIRO COMPOUNDS WITH SALMONELLA, MUTAT. RES. 224(2):171-5,1989"
+105752-67-8,CCRIS,1,-1,,Cc1cccc2cc(ccc12)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
+13060-14-5,CCRIS,0,-1,,COc1cc(cc(OC)c1OC)C2OCC3C2COC3c4cc(OC)c(OC)c(OC)c4,"MARQUES,RCP BATISTUZZO DE MEDEIROS,SR DIAS,CDS BARBOSA-FILHO,JM ANDAGNEZ-LIMA,LF, EVALUATION OF THE MUTAGENIC POTENTIAL OF YANGAMBIN AND OF THEHYDROALCOHOLIC EXTRACT OF OCOTEA DUCKEI BY THE AMES TEST, MUTAT. RES. 536(1-2):117-120, 2003"
+40321-99-1,CCRIS,0,-1,,CCC(CCC(C)O)COC(=O)c1ccccc1C(=O)O,"DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991"
+96563-06-3,CCRIS,1,-1,,CC1c2ccccc2c3cc(C)c(C)cc13,"LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985"
+781-43-1,EPA1,1,-1,,Cc1c2ccccc2c(C)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54-16-0,EPA1,0,-1,"HIAA5",OC(=O)Cc1c[nH]c2ccc(O)cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6317-18-6,VITIC,0,-1,,N#CSCSC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+62450-06-0,EPA1,1,-1,,Cc1nc(N)c(C)c2[nH]c3ccccc3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+36848-41-6,CCRIS,0,-1,,[O-][N+](=O)c1cccc2nc3c(cccc3nc12)[N+](=O)[O-],"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
+NOCAS_M59,EPA1,1,-1,,Nc1ncnc2c1ncn2C[C@H](O)CN=[N+]=[N-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7570-37-8,CCRIS,1,-1,,COc1ccc(\C=C\c2ccc(N)cc2)cc1,"YOU,Z, BREZZELL,MD, DAS,SK, HOOBERMAN,BH AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE IN VITRO AND IN VIVO GENOTOXICITY OF 4-AMINOBIPHENYLAND 4-AMINOSTILBENE DERIVATIVES, MUTAT. RES. 320(1-2):45-58, 1994"
+60262-85-3,CCRIS,0,-1,,OC1C(Oc2c3ccccc3c4ccc5cccc6ccc2c4c56)OC(C(O)C1O)C(=O)O,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
+188970-88-9,CCRIS,1,-1,,Oc1ccc2ccc3[nH]c4cc(c5ccccc5c4c3c2c1)[N+](=O)[O-],"XUE,W, LADOW,K AND WARSHAWSKY,D, SYNTHESIS, CHARACTERIZATION, ANDMUTAGENICITY OF NITRATED 7H-DIBENZO[C,G]CARBAZOLE AND ITS PHENOLIC DERIVATIVES,CHEM. RES. TOXICOL. 10(4):432-438, 1997"
+120-52-5,CCRIS,1,-1,,O=C(ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1)c3ccccc3,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+475-75-2,EPA1,1,-1,"LIRIODENI",O=C1c2ccccc2c3c4OCOc4cc5ccnc1c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106-96-7,VITIC,1,-1,,BrCC#C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+108-89-4,EPA1,0,-1,,Cc1ccncc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+590-88-5,CCRIS,0,-1,,CC(N)CCN,"TAKAHASHI,A AND ONO,H, MUTAGENICITY ASSESSMENT IN 44 EPOXY RESINHARDENERS IN SALMONELLA TYPHIMURIUM TESTER STRAINS, CHEM. EXPRESS 8(9):785-788,1993"
+99-66-1,VITIC,0,-1,"DR9508797,VALPROABI,VALPROATC,VALPROAMG,VALSEMINA",CCCC(CCC)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+99217-04-6,EPA1,1,-1,,CC(=O)Oc1cc(c2ccc3cccc4ccc1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+8022-00-2,EPA1,0,-1,"DEMETONME",CCSCCOP(=S)(OC)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24698-43-9,CCRIS,1,-1,,CC(C)COS(=O)(=O)c1ccccc1,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
+173216-44-9,CCRIS,1,-1,,N#N=NCCC(c1ccccc1)c2ccccc2,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
+581-89-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccccc2c1,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+115550-35-1,EPA1,1,-1,"MARBOFLOX",CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN4N(C)COc2c34)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105-55-5,VITIC,0,-1,,CCNC(=S)NCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M382,EPA1,0,-1,,CCCC[C@@H](CC)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+23788-22-9,CCRIS,0,-1,,Oc1ccc(OP2(NP(NP(N2)(Oc3ccc(O)cc3)Oc4ccc(O)cc4)(Oc5ccc(O)cc5)Oc6ccc(O)cc6)Oc7ccc(O)cc7)cc1,"ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992"
+104789-46-0,EPA1,1,-1,"CLOTURIN",ClCCNC(=O)Sc1[nH]cnc2ncnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1120-36-1,EPA1,0,-1,,CCCCCCCCCCCCC=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51325-91-8,EPA1,1,-1,,CN(C)c1ccc(\C=C\C2=CC(=C(C#N)C#N)C=C(C)O2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+135086-99-6,CCRIS,0,-1,,Nc1c([nH]c2ccccc12)C(=O)N\N=C\c3ccccc3,"LOPEZ-DE-CERAIN,A, GARCIA,E AND GULLON,A, INFLUENCE OF THE TRIAZINERING ON THE MUTAGENICITY OF TRIAZINOINDOLES AND SOME CONGENERS, MUTAGENESIS7(1):37-39, 1992"
+61845-52-1,CCRIS,0,-1,,CCOC1=CC(N(O)c2ccccc12)(c3ccccc3)c4ccccc4,"DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000"
+24400-01-9,CCRIS,1,-1,,CN(C)CCCNc1c2ccccc2nc3c(C)ccc(c13)[N+](=O)[O-],"FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND PLASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989"
+31438-22-9,EPA1,1,-1,,[O-][N+](=O)c1cccc2c3ccccc3[nH]c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+124617-83-0,CCRIS,1,-1,,CCON(OC(=O)C)C(=O)c1ccccc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+578-06-3,EPA1,1,-1,,Nc1cccc2nc3ccccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+71432-00-3,EPA1,1,-1,,O=C1Oc2cccc3ccc4c5ccccc5cc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+87-10-5,VITIC,0,-1,"TRIBROMSA",Oc1c(Br)cc(Br)cc1C(=O)Nc2ccc(Br)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+100-52-7,VITIC,0,-1,"BENZALDEH",O=Cc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2437-56-1,EPA1,0,-1,,CCCCCCCCCCCC=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+102-60-3,CCRIS,0,-1,"EDETOL",CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
+68302-57-8,EPA1,0,-1,"AMOXANOX",CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+140-11-4,VITIC,0,-1,,CC(=O)OCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+120404-26-4,EPA1,1,-1,,OCCNc1ccc(cc1)N=Nc2ccc(NCCO)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3009-50-5,CCRIS,1,-1,,COc1ccc(cc1)N=Nc2ccc(cc2)N(C)C,"BARNI,E BAROLO,C QUAGLIOTTO,P VALLDEPARAS,J AND VISCARDI,G, NOVELAZOBENZENE DERIVATIVES CONTAINING A GLUCOPYRANOSIDE MOIETY. PART I: SYNTHESIS,CHARCTERISATION AND MUTAGENIC PROPERTIES, DYES PIGM. 46(1):29-36,2000"
+131-11-3,VITIC,0,-1,"DIMEPHTHA",COC(=O)c1ccccc1C(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+626-15-3,EPA1,0,-1,,BrCc1cccc(CBr)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1666-13-3,CCRIS,1,-1,,[Se]([Se]c1ccccc1)c2ccccc2,"ROSA,RM SULZBACHER,K PICADA,JN ROESLER,R SAFFI,J BRENDEL,M ANDHENRIQUES,JAP GENOTOXICITY OF DIPHENYL DISELENIDE IN BACTERIA AND YEAST, MUTAT.RES. 563(2): 107-115, 2004"
+87-65-0,VITIC,0,-1,,Oc1c(Cl)cccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2319-96-2,EPA1,1,-1,,Cc1cc2cc3ccccc3cc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+92569-05-6,CCRIS,1,-1,"BA-40922",[O-][N+](=O)c1cnc(s1)N2CCN(C(=O)C(Cl)Cl)C2=O,"HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985"
+73018-98-1,CCRIS,1,-1,,OCC(O)CN=N#N,"JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIMILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991"
+19406-51-0,CCRIS,1,-1,,Cc1c(cc(N)cc1[N+](=O)[O-])[N+](=O)[O-],"GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001"
+20496-16-6,CCRIS,0,-1,,CCc1ccc2c3ccccc3c4cccc1c24,"OTERO-LOBATO,MJ JENNESKENS,LW SEINEN,W,  CYCLOPENTA[CD]FLUORANTHENEAND ITS PRECURSORS IN COMBUSTION  EXHAUSTS: A SURVEY OF THEIR BACTERIALMUTAGENIC ACTIVITY,  ENVIRON. MOL. MUTAGEN. 44(4):304-312, 2004"
+144730-01-8,CCRIS,1,-1,,FC(F)(F)c1cc2C(=O)CCc2c3ccc4ccccc4c13,"BOYD,GW, ZEPIK,HH, KING,LM, IOANNIDES,C AND COOMBS,M, THE IN VITROMETABOLIC ACTIVATION"
+NOCAS_M543,EPA1,0,-1,,O=C1NC(=O)[C@H]2CC=CC[C@@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54-11-5,VITIC,0,-1,,CN1CCC[C@@H]1c2cccnc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+529-49-7,EPA1,1,-1,,Oc1ccc2Oc3cc(O)cc(O)c3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1918-13-4,EPA1,1,-1,,NC(=S)c1c(Cl)cccc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+67019-30-1,CCRIS,0,-1,,CN(C(=O)C)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+60877-86-3,CCRIS,0,-1,,C(=N\c1snc2ccccc12)/c3ccccc3,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+148193-29-7,CCRIS,1,-1,,C(Oc1cccc2cnsc12)C3CO3,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+140-95-4,VITIC,1,-1,"OXYMETAMI",OCNC(=O)NCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+111955-19-2,CCRIS,1,-1,,Cc1ccc(cc1)N(N=O)C2OCC(O)C(O)C2O,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
+479-45-8,CCRIS,1,-1,,CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+109-89-7,VITIC,0,-1,"DIETAMINE",CCNCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M62,EPA1,1,-1,,O=C[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51837-64-0,CCRIS,0,-1,,COc1cc(NC(=O)C)ccc1NC(=O)C,"KOOVI,DG, MAMANE,R, CALLAIS,F, FESTY,B AND LICH,NP, STUDY ON THEGENOTOXICITY OF 2-AMINO-5-NITROANISOLE (ANA) AND ITS METABOLITES, ANN. FALSIF.EXPERT. CHIM. TOXICOL. 80(854):25-39, 1987"
+NOCAS_M194,EPA1,1,-1,,CC(C)(c1ccc(OC[C@H]2CO2)cc1)c3ccc(OC[C@H]4CO4)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107673-64-3,EPA1,1,-1,,[O-][N+](=O)c1ccc2c(c1)c3cc4ccccc4c5cccc2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M321,EPA1,0,-1,,CN(C)[C@@H]1[C@@H]2[C@H](O)[C@H]3C(=C(O)[C@@]2(O)C(=C(C(=O)N)C1=O)O)C(=O)c4c(O)cccc4[C@]3(C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6341-85-1,CCRIS,1,-1,,CC1(CO1)C2CO2,"GERVASI,PG, CITTI,L, DEL MONTE,M, LONGO,V AND BENETTI,D, MUTAGENICITYAND CHEMICAL REACTIVITY OF EPOXIDIC INTERMEDIATES OF THE ISOPRENE METABOLISM ANDOTHER STRUCTURALLY RELATED COMPOUNDS, MUTAT. RES. 156(1-2):77-82,1985"
+104-82-5,EPA1,0,-1,,Cc1ccc(CCl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+90625-53-9,CCRIS,0,-1,,COC1=CC(=O)C=C/C/1=N\c2c3ccccc3nc4ccccc24,"IWAMOTO,Y, FERGUSON,LR, PEARSON,A AND BAGULEY,B, PHOTOENHANCEMENT OFTHE MUTAGENICITY OF 9-ANILINOACRIDINE DERIVATIVES RELATED TO THE ANTITUMOR AGENTAMSACRINE, MUTAT. RES. 268(1):35-41, 1992"
+60102-37-6,CCRIS,1,-1,,CC1CC2(OC2C)C(=O)OC3CCN(C)CC=C(COC(=O)C1(C)O)C3=O,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
+80-43-3,VITIC,0,-1,,CC(C)(OOC(C)(C)c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M20,EPA1,1,-1,,OC[C@H](Br)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16292-86-7,CCRIS,1,-1,,Nc1ccc(c(O)c1)[N+](=O)[O-],"SHAHIN,MM, MUTAGENICITY EVALUATION OF NITROANILINES ANDNITROAMINOPHENOLS IN SALMONELLA TYPHIMURIUM, INT. J. COSMET. SCI. 7(6):277-289,1985"
+103395-25-1,EPA1,1,-1,,ClCc1ccc2cccc3c4ccccc4c1c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3626-28-6,EPA1,1,-1,,Nc1c(N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(O)cc4)c(cc5cc(c(N=Nc6ccccc6)c(O)c15)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2876-23-5,EPA1,1,-1,,Nc1ccc2nc3ccccc3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+119-53-9,EPA3,0,-1,,O[C@H](C(=O)c1ccccc1)c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+818-61-1,EPA1,0,-1,"HOETACRYL",OCCOC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-13-4,EPA1,0,-1,"ACETONYLA",CC(=O)CCC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91137-27-8,CCRIS,1,-1,,Cc1cccc2c(cccc12)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
+16830-15-2,CCRIS,0,-1,,C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O,"KWON,J LEE,M CHA,K KIM,JC AND HAN,J, GENOTOXICITY STUDY OF  AS6, ATRITERPENOID DERIVATIVES, J. APPL. PHARMACOL.  11(3):190-195, 2003"
+5336-53-8,EPA3,0,-1,,O=NN(Cc1ccccc1)Cc2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+39156-41-7,EPA2,1,-1,,COc1ccc(NOS(=O)(=O)O)cc1N,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+102-77-2,VITIC,0,-1,,C1CN(CCO1)Sc2nc3ccccc3s2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M388,EPA1,0,-1,,CC[C@@]1(CC(=O)O)OCCc2c1n(C)c3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+52-67-5,CCRIS,1,-1,,CC(C)(S)C(N)C(=O)O,"GLATT,H AND OESCH,F, MUTAGENICITY OF CYSTEINE AND PENICILLAMINE ANDITS ENANTIOMERIC SELECTIVITY, BIOCHEM. PHARMACOL. 34(20):3725-3728,1985"
+NOCAS_M413,EPA1,0,-1,,CC(C)NC[C@@H](O)COc1cccc2C[C@@H](COc12)O[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-94-1,VITIC,0,-1,"CYCLHEXON",O=C1CCCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+154-93-8,EPA1,1,-1,"CARMUSTIN",ClCCNC(=O)N(CCCl)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+153260-27-6,CCRIS,0,-1,,C1Cc2scnc2c3cccnc13,"JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. MED. CHEM. 28(7-8):547-553, 1993"
+56719-41-6,CCRIS,0,-1,,COC(=O)\C(=C(/OP(=O)(OC)OC)\c1ccc(Cl)cc1Cl)\Br,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
+3671-78-1,EPA1,1,-1,,O=C(Nc1ccc2c(Cc3ccccc23)c1)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+38661-82-4,CCRIS,0,-1,,CC(Cl)c1ccccc1,"BALL,JC AND YOUNG,WC, MUTAGENICITY STUDIES OFALPHA,ALPHA'-DIHALOMETHYLBENZENES, ALPHA-METHYLBENZYL HALIDES, AND1-CHLOROMETHYLPYRENE IN THE AMES ASSAY, MUTAT. RES. 191(2):79-84,1987"
+112022-13-6,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2Oc3ccccc3Nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91-21-4,VITIC,0,-1,"TEHIQUINO",C1Cc2ccccc2CN1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+720-39-8,CCRIS,0,-1,,CCCCc1cc(C)cc(CCCC)c1O,"KARAMOVA,NS, IL'INSKAYA,ON, IVANCHENKO,OB, ERMOLAEV,AI,GIL'MUTDINOV,GZ, GERSHANOV,FB AND KHAMITOV,BR, STUDY OF GENOTOXIC EFFECTS OFTONAROL, RUSS. J. GENET. 33(9):1120-1122, 1997"
+20480-67-5,CCRIS,0,-1,,C1CCC2C(C1)CCc3ccccc23,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
+28540-82-1,CCRIS,0,-1,,CC(C)CC1NC(=O)C(C)N(C)C(=O)CNC(=O)\C(=C/c2ccccc2)\N(C)C1=O,"SCHRADER,TJ CHERRY,W SOPER,K LANGLOIS,I AND VIJAY,HM, EXAMINATION OFALTERNARIA ALTERNATA MUTAGENICITY AND EFFECTS OF NITROSYLATION USING THE AMESSALMONELLA TEST, TERATOG., CARCINOG., MUTAGEN. 21(4):261-274, 2001"
+109621-20-7,CCRIS,1,-1,,COC(=O)C(CSCC(C)Br)NC(=O)C,"ZOETEMELK,CEM, MOHN,GR, VAN DER GEN,A AND BREIMER,DD, 1,2-DIBROMOCOMPOUNDS. THEIR MUTAGENICITY IN SALMONELLA STRAINS DIFFERING IN GLUTATHIONECONTENT AND THEIR ALKYLATING POTENTIAL, BIOCHEM. PHARMACOL. 36(11):1829-1835,1987"
+54292-61-4,CCRIS,0,-1,,Cc1cc(ccc1N=Nc2cccnc2)N(CCO)CCO,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
+89459-43-8,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+43192-03-6,EPA1,0,-1,,Cc1ccc(NO)cc1[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7786-61-0,EPA1,0,-1,,COc1cc(C=C)ccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M385,EPA1,0,-1,,CCc1cccc2cc(oc12)[C@H](O)CNC(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+122021-01-6,CCRIS,0,-1,,CCCCC(CC)COC(=O)c1ccc(cc1)N(C)N=O,"DUNKEL,VC, SAN,RHC, HARBELL,JW, SEIFRIED,HE AND CAMERON,TP, EVALUATIONOF THE MUTAGENICITY OF AN N-NITROSO CONTAMINANT OF THE SUNSCREEN PADIMATE O:N-NITROSO- N-METHYL-P-AMINOBENZOIC ACID, 2-ETHYLHEXYL ESTER (NPABAO), ENVIRON.MOL. MUTAGEN. 20(3):188-198, 1992"
+813-78-5,VITIC,0,-1,,COP(=O)(O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+577-59-3,VITIC,0,-1,,CC(=O)c1ccccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+92-36-4,VITIC,1,-1,,Cc1ccc2nc(sc2c1)c3ccc(N)cc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+13506-76-8,VITIC,1,-1,,Cc1cccc(c1C(O)O)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+439-14-5,VITIC,0,-1,"DIAZEPAM,DIAZEPCHH,DIAZEPAMK",CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7364-25-2,EPA1,0,-1,,Oc1[nH]nc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+109-01-3,EPA1,0,-1,,CN1CCNCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4424-06-0,VITIC,1,-1,,O=C1c2ccc3c4nc5ccccc5n4C(=O)c6ccc(c7nc8ccccc8n17)c2c36,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+218-02-0,EPA1,1,-1,,c1ccc2c(c1)ccc3c4ccncc4ccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+131-73-7,EPA1,1,-1,"DIPICRYLA",[O-][N+](=O)c1cc(c(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1321-94-4,VITIC,0,-1,,Cc1ccc2ccccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5329-87-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(CCc3ccccc23)c1,"HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTITUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988"
+63224-44-2,GENETOX,1,-1,,CCCCCCCCCCCCCC(=O)ON(C(=O)C)c1ccc2c(Cc3ccccc23)c1,"MUTAT RES 168:69-240,1986"
+85-68-7,VITIC,0,-1,,CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98114-62-6,CCRIS,1,-1,,OCN=N,"UKAWA-ISHIKAWA,S, SAWADA,A, KASUYA,A AND MOCHIZUKI,M, MUTAGENICITY OFISOMERIC ALKANEDIAZOTATES, PRECURSORS FOR ULTIMATE ALKYLATING SPECIES OFCARCINOGENIC N-NITROSO COMPOUNDS, MUTAT. RES. 412(1):99-107, 1998"
+75-50-3,VITIC,0,-1,"TRIMEAMIN",CN(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+108-91-8,VITIC,0,-1,"CYCHEXAMI,JM-118,JM-149,JM-221,JM-231,JM-251,JM-256,JM-262,JM-272,JM-291,JM-334,DR9504566,DR9604517,NSC170899,JM-216",NC1CCCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+72-56-0,VITIC,1,-1,,CCc1ccc(cc1)C(C(Cl)Cl)c2ccc(CC)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+128505-52-2,CCRIS,0,-1,,CCN(CC)C(=S)SSCC(NC(=O)C)C(=O)O,"LEE,BH, LEE,S, KIM,YS, BERTRAM,B AND WIESSLER,M, MIXED DISULFIDES FROMDISULFIRAM INHIBIT THE BENZO[A]PYRENE INDUCED MUTAGENESIS, MUTAT. RES.371(3-4):215-220, 1996"
+738-70-5,VITIC,0,-1,"TRIMETHOP,TRIMELACT,TRIMESDIA,TRIMESDID,TRIMESDOX,TRIMESFUR,TRIMESLEN,TRIMESMER,TRIMESMAZ,TRIMESMPY,TRIMESMET,TRIMESMOX,TRIMESULF,TRIMESTRO",COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+131-92-0,VITIC,0,-1,,O=C(Nc1cccc2C(=O)c3c(ccc4c5cc(NC(=O)c6ccccc6)c7C(=O)c8ccccc8C(=O)c7c5[nH]c34)C(=O)c12)c9ccccc9,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1888-89-7,CCRIS,1,-1,,C(CC1CO1)C2CO2,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+61734-86-9,EPA3,1,-1,,CCCCCN(CCCCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+104-04-1,CCRIS,0,-1,,CC(=O)Nc1ccc(cc1)[N+](=O)[O-],"CORBETT,MD, WEI,CI AND CORBETT,BR, NITROREDUCTASE-DEPENDENTMUTAGENICITY OF P-NITROPHENYLHYDROXYLAMINE AND ITS N-ACETYL AND N-FORMYLHYDROXAMIC ACIDS, CARCINOGENESIS 6(5):727-732, 1985"
+17135-78-3,EPA1,1,-1,,Clc1ccc2cc3ccccc3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+34430-26-7,CCRIS,0,-1,,CCCC[CH-][N+](=O)[O-],"CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSAY, MUTAT. RES.261(3):197-207, 1991"
+68006-83-7,EPA1,1,-1,,Cc1cc2c3ccccc3[nH]c2nc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+63-56-9,VITIC,0,-1,"THONZYLAM,THONZYHCL",COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5875-25-2,CCRIS,1,-1,,CC(Br)C(=O)N,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+1732-23-6,EPA1,1,-1,,Nc1cc2ccc3cccc4ccc(c1)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50-01-1,CCRIS,0,-1,"GUANIDINE,GUANIDHCL",NC(=N)N,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+88598-59-8,CCRIS,1,-1,,OC1C=Cc2c(cc3ccc4ccc(c5ccc2c3c45)[N+](=O)[O-])C1O,"CHOU,MW, HEFLICH,RH AND FU,PP, METABOLISM OF 1-NITROBENZO[A]PYRENE BYRAT LIVER MICROSOMES TO POTENT MUTAGENIC METABOLITES,CARCINOGENESIS7(11):1837-1844, 1986"
+144-48-9,EPA1,0,-1,"IODACETAM",NC(=O)CI,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6629-29-4,EPA1,1,-1,,Cc1c(N)cc(N)cc1[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+89811-25-6,CCRIS,1,-1,,CC(C)CNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+98931-06-7,CCRIS,1,-1,,CCCn1cc2CC3C(CC(C)CN3C#N)c4cccc1c24,"GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992"
+620-26-8,CCRIS,0,-1,,Cc1cccc(c1)N=O,"GUPTA,RL, KAUR,IP, GUPTA,AK, PATHAK,DP AND JUNEJA,TR, EFFECT OFNORHARMAN ON THE MUTAGENICITY OF TOLUIDINE METABOLITES, TOXICOL. LETT.48(1):75-81, 1989"
+31431-39-7,EPA1,1,-1,"MEBENDAZO,NSC184849",COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+96910-70-2,EPA1,1,-1,,CC1(C)C[C@H]2C=C(CO)[C@]3(C[C@@]3(C)[C@@H]2C1)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54607-64-6,CCRIS,0,-1,,OC(=O)c1occ(c2ccccc2)c1c3ccccc3,"ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986"
+67019-28-7,CCRIS,1,-1,,O=C(Nc1snc2ccccc12)c3ccccc3,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+620-88-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc(Oc2ccccc2)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
+93-72-1,CCRIS,0,-1,"FENOPROP",CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O,"MERSCH-SUNDERMANN,V, DICKGIESSER,N, HABLIZEL,U AND GRUBER,B,EXAMINATION OF MUTAGENICITY OF ORGANIC MICROCONTAMINATIONS ON THE ENVIRONMENT.PART 1. THE MUTAGENICITY OF SELECTED HERBICIDES AND INSECTICIDES WITH THESALMONELLA-MICROSOME TEST (AMES TEST) IN CONSIDERATION OF THE PATHOGENICITY OFCONTAMINATED GROUND- AND DRINKING-WATER, ZENTRALBL. BAKTERIOL., MIKROBIOL. HYG.,SER. B 186(3):247-260, 1988"
+41840-28-2,EPA1,0,-1,,Cc1cc(C)nc(SC(=O)OC(C)(C)C)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+163275-64-7,CCRIS,1,-1,,Fc1ccc(F)c2c1ccc3cccnc23,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+105-36-2,VITIC,1,-1,,CCOC(=O)CBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+106-44-5,VITIC,0,-1,"CRESOL-P",Cc1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+606-35-9,EPA1,1,-1,,COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2498-77-3,EPA1,1,-1,,Cc1cccc2ccc3cc4ccccc4cc3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+136112-73-7,CCRIS,1,-1,,Nc1ncnc2c1ncn2c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
+66842-42-0,EPA3,1,-1,,Cc1c2ccccc2c([C@@H]3CO3)c4ccccc14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+99-98-9,VITIC,1,-1,,CN(C)c1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+25125-72-8,CCRIS,1,-1,,N1[C@@H]([C@H]1c2ccccc2)c3ccccc3,"GLATT,HR, ROBERTSON,LW, ARAND,M, RAUCH,P, SCHRAMM,H, SETIABUDI,F,POECHLAUER,P, MUELLER,EP AND OESCH,F, CIS- AND TRANS-1,2-DIPHENYLAZIRIDINES.INDUCTION OF XENOBIOTIC-METABOLIZING ENZYMES IN RAT LIVER AND MUTAGENICITY INSALMONELLA TYPHIMURIUM, ARCH. TOXICOL. 59(4):242-248, 1986"
+25799-70-6,EPA1,1,-1,,COc1ccc(c2c(NCCCN(C)C)c3ccccc3nc12)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+96014-36-7,EPA1,1,-1,,Nc1ccc2[nH]c3ccccc3c2c1[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51938-14-8,EPA3,1,-1,,CCCCN(CCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+107-22-2,VITIC,1,-1,"GLYOXAL",O=CC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+74877-25-1,CCRIS,0,-1,,O=C1C=Cc2c(ccc3cc4ccccc4cc23)C1=O,"FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3):55-72, 1995"
+144-62-7,VITIC,0,-1,"CERIUMOXA,GDOXALATE,GLISULFAZ,FEOXALATE",OC(=O)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M450,EPA1,0,-1,,CC[C@@H](C)Nc1ccc(N[C@H](C)CC)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+892-17-1,EPA1,1,-1,,Cc1cc2C(=O)CCc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111-30-8,EPA1,1,-1,"GLUTARAL",O=CCCCC=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+64314-52-9,EPA1,1,-1,,C[C@@H]1O[C@H](C[C@H](N)[C@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7681-76-7,EPA3,1,-1,"RONIDAZOL",Cn1c(COC(=O)N)ncc1[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+85431-61-4,CCRIS,1,-1,,CC1C(O)CCC2=CC(=O)C3(OC3C12C)C4(CO)CO4,"BHATTACHARYA,G, DHAR,TK, BHATTACHARYYA,FK AND SIDDIQUI,KAI, MUTAGENICACTION OF A PHASEOLINONE, A MYCOTOXIN ISOLATED FROM MACROPHOMINA PHASEOLINA,AUST. J. BIOL. SCI. 40(4):349-353, 1987"
+55-86-7,VITIC,1,-1,"CLMETHINE,CHLORMHCL",CN(CCCl)CCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+130-15-4,EPA1,1,-1,"DR9605273",O=C1C=CC(=O)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+86-87-3,EPA2,0,-1,"REGENASOL,REGENASNA",OC(=O)Cc1cccc2ccccc12,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+67392-87-4,CCRIS,0,1,,CC12CCC(=O)C=C1C3CC3C4C2CCC5(C)C4C6CC6C57CCC(=O)O7,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
+92116-67-1,CCRIS,0,-1,,CNc1ccc2ncc(C)nc2c1N,"GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984"
+137-26-8,VITIC,1,-1,"THIRAM",CN(C)C(=S)SSC(=S)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+100-51-6,VITIC,0,-1,"BENZYLALC",OCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+184582-58-9,CCRIS,1,-1,,Oc1c2ccccc2nc3ccc4OCCOc4c13,"TANAKA,M, CSURI,K, MUCSI,I, MOLNAR,J, GALY,JP AND BARBE,J,MUTAGENICITY OF SYNTHETIC ACRIDINONES AND THIOACRIDINES IN DIRECT AMESSALMONELLA MUTAGENICITY ASSAY, HETEROCYCL. COMMUN. 2(5):463-467, 1996"
+81-13-0,CCRIS,0,-1,"PANTHENOL",CC(C)(CO)C(O)C(=O)NCCCO,"PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991"
+630-17-1,EPA1,0,-1,,CC(C)(C)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56986-35-7,EPA3,1,-1,,CCCCN(N=O)[C@@H](CCC)OC(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+142078-76-0,CCRIS,0,-1,,OC1C(O)c2cccnc2C3OC13,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
+68884-32-2,CCRIS,1,-1,,C(C1CO1)c2cccc3ccccc23,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
+5417-50-5,EPA1,0,-1,,CC(=O)Nc1cnc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+155164-64-0,CCRIS,0,-1,,CCC(=O)N1N=CC(=C(Cl)C1=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
+5784-45-2,EPA1,0,-1,,Clc1nncc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+89-62-3,VITIC,1,-1,,Cc1ccc(N)c(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+93-05-0,VITIC,1,-1,"CD-1",CCN(CC)c1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+96-37-7,VITIC,0,-1,,CC1CCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+28164-57-0,EPA1,0,-1,"DIOSPYRIN",Cc1cc(O)c2C(=O)C=C(C(=O)c2c1)c3c(C)cc4C(=O)C=CC(=O)c4c3O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98151-91-8,EPA1,1,-1,,O[C@H]1C=Cc2cc3ccc4c(ccc5ccc(c2[C@@H]1O)c3c45)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+205-82-3,EPA1,1,-1,,c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+127072-59-7,CCRIS,0,-1,,CC\C=C\C=C\C=C\C=C\C=C\SCC(O)CO,"VOOGD,CE, VERTEGAAL,LBJ, VAN DER STEEG,M, VAN DER GEN,A, MOHN,GR,STUCTURE, CHEMICAL REACTIVITY, AND IN VITRO MUTAGENIC ACTIVITY IN A SERIES OFFECAPENTAENE ANALOGS, MUTAT. RES. 243(3):195-9, 1990"
+5496-41-3,CCRIS,1,-1,,COc1ccc(cc1OC)c2nc(c3ccccc3)c([nH]2)c4ccccc4,"MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000"
+92134-95-7,CCRIS,0,-1,,CC(O)C(O)C(O)C(O)C1SCCN1N=O,"UMANO,K, SHIBAMOTO,T, FERNANDO,SY AND WEI,CI, MUTAGENICITY OF2-HYDROXYALKYL-N- NITROSOTHIAZOLIDINES, FOOD CHEM. TOXICOL. 22(4):253-259,1984"
+1929-73-3,EPA1,0,-1,,CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+10453-89-1,CCRIS,0,-1,,CC(=CC1C(C(=O)O)C1(C)C)C,"SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985"
+935-95-5,VITIC,0,-1,,Oc1c(Cl)c(Cl)cc(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+30560-19-1,CCRIS,0,-1,,COP(=O)(NC(=O)C)SC,"HOUR,TC, CHEN,L AND LIN,JK, COMPARATIVE INVESTIGATION ON THEMUTAGENICITIES OF ORGANOPHOSPHATE, PHTHALIMIDE, PYRETHROID AND CARBAMATEINSECTICIDES BY THE AMES AND LACTAM TESTS, MUTAGENESIS 13(2):157-166,1998"
+230-46-6,CCRIS,1,-1,"DR9803632",c1cnc2c(c1)ccc3ncccc23,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+1928-38-7,EPA1,0,-1,,COC(=O)COc1ccc(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+480-22-8,EPA1,0,-1,,Oc1cccc2cc3cccc(O)c3c(O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4394-00-7,EPA1,0,-1,"DR9506388,NIFLUMAAL,NIFLUMATE,PYRIDONIF",OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5632-47-3,EPA2,1,-1,"NITROSOPN",O=NN1CCNCC1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+135294-98-3,CCRIS,1,-1,,BrCc1ccc2c3ccccc3c4cccc1c24,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):291-302,1991"
+75-34-3,VITIC,0,-1,,CC(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+75888-03-8,EPA1,1,-1,"FURAPYRIM",[O-][N+](=O)c1oc(\C=N\N2CCCNC2=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1504-74-1,EPA3,1,-1,,COc1ccccc1\C=C/C=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+703-83-3,CCRIS,0,-1,,CCNc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+70092-13-6,CCRIS,0,-1,,Cc1c2ccccc2c(C)c3c4C=CC(=O)C(=O)c4ccc13,"FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3):55-72, 1995"
+3930-20-9,CCRIS,0,-1,"SOTALOL,SOTALOHCL",CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1,"OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983"
+75996-85-9,CCRIS,0,-1,,CCOC(=O)Cc1c(C(=O)O)c2ccccc2n1C,"LOPEZ DE CERAIN,A, GARCIA,E, GULLON,A, IGNACIO,RJ AND MONGE,A,MUTAGENIC EVALUATION OF SOME TRIAZINO INDOLES USING THE SALMONELLA/MAMMALIANMICROSOME ASSAY, MUTAGENESIS 5(4):307-311, 1990"
+61691-82-5,EPA3,1,-1,,COc1ccc(cc1)[C@H](OC(=O)C)C=C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+10088-95-6,CCRIS,0,-1,,C\C=C\C1=CC2=C(C(=O)O1)C(=O)C(O)C(C)O2,"SCHRADER,TJ CHERRY,W SOPER,K LANGLOIS,I AND VIJAY,HM, EXAMINATION OFALTERNARIA ALTERNATA MUTAGENICITY AND EFFECTS OF NITROSYLATION USING THE AMESSALMONELLA TEST, TERATOG., CARCINOG., MUTAGEN. 21(4):261-274, 2001"
+431-03-8,EPA1,1,-1,,CC(=O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+92433-40-4,EPA1,1,-1,,CC(=O)Nc1cc2Cc3ccccc3c2cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-16-7,VITIC,0,-1,"DEANOLMAL,MALEATE",OC(=O)\C=C/C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+33704-61-9,CCRIS,0,-1,,CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C,"MERSCH-SUNDERMANNO,V, KEVEKORDESO,S AND JENTERO,C, LACK OFMUTAGENICITY OF POLYCYCLIC MUSK FRAGRANCES IN SALMONELLA TYPHIMURIUM, TOXICOL.IN VITRO 12(4):389-393, 1998"
+109-70-6,EPA1,1,-1,,ClCCCBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60-80-0,EPA1,0,-1,"DICHLORAL,PHENAZONE,PHENAZOAS,PHENAZOBZ,PHENAZMAN,PHENZMEGL,PHECAFCIT,SALIPHENA",CN1N(C(=O)C=C1C)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+68688-84-6,GENETOX,1,-1,,CC1(O)C=Cc2cc3c(ccc4ccccc34)c5CCC1(O)c25,"TOXICOL APPL PHARMACOL 45:629-633,1978"
+108-68-9,VITIC,0,-1,"DR0030105",Cc1cc(C)cc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+91626-52-7,CCRIS,1,-1,,CS(=O)(=O)N1N=CC(=C(Cl)C1=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
+95-33-0,VITIC,0,-1,,C1CCC(CC1)NSc2nc3ccccc3s2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+73198-02-4,CCRIS,0,-1,,OCC1NC(Cc2c1[nH]c3ccccc23)C(=O)O,"PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992"
+60971-98-4,CCRIS,0,-1,,COC(=O)C1=C(C)C(C)(O)OC1=O,"KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992"
+16239-84-2,EPA3,1,-1,,Nc1nc(\C=C/c2oc(cc2)[N+](=O)[O-])cs1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+89459-25-6,EPA1,1,-1,"NSC601316",CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-70-3,VITIC,0,-1,,Clc1cc(Cl)cc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+24934-91-6,EPA1,0,-1,,CCOP(=S)(OCC)SCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+580-18-7,EPA1,0,-1,,Oc1cnc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+71-41-0,VITIC,0,-1,"PENTANOL",CCCCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+160543-14-6,CCRIS,1,-1,,Cc1c2ccc3C(O)C(O)C=Cc3c2nc4ccc(CO)cc14,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
+1953-54-4,EPA1,0,-1,"DR9712873",Oc1ccc2[nH]ccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+15012-61-0,CCRIS,0,-1,,CCC1=C(OC)C(=O)c2c(O)c(OC)c(OC)c(O)c2C1=O,"LEBEDEV,AV LEVITSKAYA,EL TIKHONOVA,EV AND IVANOVA,MV, ANTIOXIDANTPROPERTIES, AUTOOXIDATION, AND MUTAGENIC ACTIVITY OF ECHINOCHROME A COMPAREDWITH ITS ETHERIFIED DERIVATIVE, BIOCHEMISTRY (MOSCOW, RUSS. FED.) 66(8):885-893,2001"
+144-80-9,VITIC,0,-1,"AGSULFACE,SULFACETA,SULFACENA",CC(=O)NS(=O)(=O)c1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+24085-03-8,CCRIS,1,-1,,CC(C)(C)N(CC(O)c1ccc(O)c(CO)c1)Cc2ccccc2,"LITTLE,CA, TWEATS,DJ AND PINNEY,RJ, RELEVANCE OF PLASMIDPKM101-MEDIATED MUTAGENICITY IN BACTERIA TO GENOTOXICITY IN MAMMALIAN CELLS,MUTAGENESIS 4(5): 371-376, 1989"
+1769-41-1,CCRIS,0,-1,,O\N=C\C(=O)Nc1ccccc1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y86"
+6653-71-0,CCRIS,1,-1,,CC(Br)C(=O)NCc1ccccc1,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+198-55-0,EPA1,1,-1,,c1cc2cccc3c4cccc5cccc(c(c1)c23)c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+578-95-0,EPA1,0,-1,,Oc1c2ccccc2nc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+138805-33-1,CCRIS,0,-1,,CC(=O)Nc1ccc(C)c(c1)N=Nc2cc(NC(=O)C)ccc2C,"SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINITROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991"
+24684-56-8,EPA3,1,-1,,Cc1cc2C(=O)[C@@H](O)Cc2c3ccc4ccccc4c13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+119-34-6,EPA2,1,-1,,Nc1ccc(O)c(c1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+75-05-8,VITIC,0,-1,"ACETONTRL",CC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2304-85-0,EPA1,1,-1,,O=C1C=Cc2ccc3C=CC(=O)c4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+84-88-8,EPA1,1,-1,"CUPROXANE,HYDROXYSP",Oc1ccc(c2cccnc12)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110417-88-4,CCRIS,0,-1,,CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc2ccccc2)c3nccs3)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y96"
+112368-27-1,CCRIS,0,-1,,Clc1ccc(N2C(=O)CCC2=O)c(Cl)c1Cl,"RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987"
+29975-16-4,CCRIS,0,-1,"ESTAZOLAM",Clc1ccc2c(c1)C(=NCc3nncn23)c4ccccc4,"WAKISAKA,Y AND NISHIMOTO,Y, MUTAGENICITY STUDY ON A NEW SLEEP INDUCER,A 1H-1,2,4-TRIAZOLYLBENZOPHENONE DERIVATIVE (450191-S), AND ITS METABOLITE INBACTERIA, IYAKUHIN KENKYU 18(1):12-20, 1987"
+96614-59-4,CCRIS,1,-1,,NC(CCC(=O)NC(CS\C(=C\Cl)\Cl)C(=O)NCC(=O)O)C(=O)O,"VAMVAKAS,S, ELFARRA,AA, DEKANT,W, HENSCHLER,D AND ANDERS,MW,MUTAGENICITY OF AMINO ACID AND GLUTATHIONE S-CONJUGATES IN THE AMES TEST, MUTAT.RES. 206(1): 83-90, 1988"
+25168-26-7,EPA3,0,-1,,CC(C)CCCCCOC(=O)Cc1ccc(Cl)cc1Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+4436-24-2,CCRIS,1,-1,,C(C1CO1)c2ccccc2,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
+NOCAS_M123,EPA1,1,-1,,N[C@@H](CS\C(=C\Cl)\Cl)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+131-17-9,VITIC,0,-1,,C=CCOC(=O)c1ccccc1C(=O)OCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+709-98-8,EPA1,0,-1,"PROPANIL",CCC(=O)Nc1ccc(Cl)c(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3351-30-2,EPA1,1,-1,,Cc1cccc2ccc3c4ccccc4ccc3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7350-43-8,EPA3,1,-1,,CC(=O)Nc1nc(\C=C/c2oc(cc2)[N+](=O)[O-])cs1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+86-86-2,EPA2,1,-1,,NC(=O)Cc1cccc2ccccc12,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+21314-05-6,CCRIS,1,-1,,Nc1ncnc2c1ncn2c3ccc(cc3)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
+146177-57-3,EPA1,1,-1,,Cc1cc2c(nc(N)n2C)c3nccnc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+15545-48-9,CCRIS,0,-1,"CHLORTOLU",CN(C)C(=O)Nc1ccc(C)c(Cl)c1,"RAMLJAK,S HACKENBERGER,BK SMITAL,T AND BRITVIC,S, EVALUATION OF THEGENOTOXIC AND CYTOCHROME P450 MONOOXYGENASE-INHIBITORY POTENTIAL OF DICURAN ONPROCARYOTIC AND"
+NOCAS_M219,EPA1,1,-1,,O[C@H]1C=Cc2cc3c(cc2[C@@H]1O)c4cccc5cccc3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16709-86-7,CCRIS,0,-1,,C[Si](C)(CCl)C=C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y90"
+60448-19-3,EPA3,1,-1,,O1[C@@H]2[C@H]1c3cccc4ccc5cc6ccccc6c2c5c34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+620-25-7,EPA1,1,-1,,Cc1cccc(NO)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+122-34-9,EPA1,0,-1,"SIMAZINE",CCNc1nc(Cl)nc(NCC)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+121958-18-7,CCRIS,0,-1,,C1CC2CCc3ccccc3C24OC4C1,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
+1943-79-9,EPA1,0,-1,,CNC(=O)Oc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+77-09-8,VITIC,0,-1,"PHENOLPHT",Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1198-61-4,EPA1,0,-1,,Fc1c(F)c(Cl)c(F)c(Cl)c1F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1520-21-4,EPA1,1,-1,,Nc1ccc(C=C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50-55-5,EPA1,0,-1,,CO[C@H]1[C@@H](C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+920-66-1,VITIC,0,-1,"HEXFISOPR",OC(C(F)(F)F)C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+136112-72-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc(Nc2ncnc3c2ncn3c4ccc(cc4)[N+](=O)[O-])cc1,"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
+3032-55-1,CCRIS,0,-1,,CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],"SANO,SK AND KORTE,DW, MUTAGENIC POTENTIAL OF TRIMETHYLOLETHANETRINITRATE IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST, GOV.REP. ANNOUNCE. INDEX (U.S) 89(6):ABSTR. NO. 914,197, 1989"
+27969-93-3,CCRIS,0,-1,,Cc1cccc(C)c1N=Nc2c(O)ccc3ccccc23,"HAYAKAWA,Y, MIYAGOSHI,M AND NAGAYAMA,T, HYGIENIC STUDIES OF COAL TARDYES USED IN DRUGS AND COSMETICS. II. STRUCTURAL ISOMERS OF RED NO. 505, EISEIKAGAKU 30(4):211-215, 1984"
+28921-94-0,CCRIS,0,-1,,C\C=C\C1OC(=O)C=CC1O,"KRIVOBOK,S, THOMASSON,F, SEIGLE-MURANDI,F, STEIMAN,R ANDBOTTEX-GAUTHIER,C, 6-ALLYL-5,6-DIHYDRO-5-HYDROXYPYRAN-2-ONE, A LACTONE PRODUCEDBY A NEW DRECHSLERA SPECIES: SPECIFIED 1H AND 13C NMR ASSIGNMENTS, MUTAGENIC ANDIMMUNOMODULATING TESTINGS, PHARMAZIE 49(8):605-607, 1994"
+610-30-0,EPA1,1,-1,,OC(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+505-23-7,EPA1,1,-1,,C1CSCSC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1552-42-7,VITIC,0,-1,,CN(C)c1ccc(cc1)C2(OC(=O)c3cc(ccc23)N(C)C)c4ccc(cc4)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+530-52-9,CCRIS,0,-1,,Oc1c2ccoc2nc3ccccc13,"KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999"
+107027-12-3,EPA1,1,-1,"NSC608506",CN(C)CCNC(=O)c1cccc2ccc(nc12)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+158321-20-1,CCRIS,1,-1,,Nc1ccc2c3ccccc3[nH]c2c1[N+](=O)[O-],"ANDRE,V, BOISSART,C, SICHEL,F, GAUDUCHON,P, LE TALAEER,JY,LANCELOT,JC, ROBBA,M, MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITYOF NITRO- AND AMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. II.ORTHO-AMINONITRO DERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 345(1,2):11-25,1995"
+622-20-8,VITIC,0,-1,,C(CSc1ccccc1)Sc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+723-46-6,VITIC,0,-1,"SULFAMXNA,SULMETOXA",Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+50880-65-4,CCRIS,1,-1,,Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c3ccc(cc3cc1S(=O)(=O)O)S(=O)(=O)O,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
+5401-94-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2[nH]ncc2c1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y92"
+28920-43-6,EPA1,1,-1,,ClC(=O)OCC1c2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+81851-68-5,CCRIS,1,-1,,Cc1cc2ccccc2c3ccc4C(O)C(O)C5OC5c4c13,"AMIN,S, HUIE,K, HECHT,SS AND HARVEY,RG, SYNTHESIS OF6-METHYLCHRYSENE-1,2-DIOL-3,4-EPOXIDES AND COMPARISON OF THEIR MUTAGENICITY TO5-METHYLCHRYSENE-1,2-DIOL-3,4-EPOXIDES, CARCINOGENESIS 7(12):2067-2070,1986"
+76014-81-8,CCRIS,1,-1,,CN(CCCC(O)c1cccnc1)N=O,"BROWN,B AVALOS,J LEE,C AND DOOLITTLE,D, THE EFFECT OF TOBACCO SMOKE,NICOTINE, AND COTININE ON THE MUTAGENICITY OF4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANOL (NNAL), MUTAT. RES.494(1-2):21-29, 2001"
+32588-76-4,VITIC,0,-1,,Brc1c(Br)c(Br)c2C(=O)N(CCN3C(=O)c4c(Br)c(Br)c(Br)c(Br)c4C3=O)C(=O)c2c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+60129-60-4,CCRIS,1,-1,,CC12CCCC(C)(C1CCC34CC(=C)C(CCC23)(C4)OC5OC(CO)C(O)C(O)C5O)C(=O)O,"PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) AND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986"
+55556-94-0,EPA3,1,-1,,C[C@H]1CN(CCN1N=O)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+110-86-1,VITIC,0,-1,"PK-104P,DR9802432,SKF-40539",c1ccncc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+107-04-0,VITIC,1,-1,,ClCCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+191-07-1,EPA1,1,-1,,c1cc2ccc3ccc4ccc5ccc6ccc1c7c6c5c4c3c27,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99-33-2,CCRIS,1,-1,,[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Cl,"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+610-66-2,VITIC,1,-1,,[O-][N+](=O)c1ccccc1CC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+34866-46-1,CCRIS,0,-1,"CARBUTERO,CARBUTHCL",CC(C)(C)NCC(O)c1ccc(O)c(NC(=O)N)c1,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
+106-22-9,CCRIS,0,-1,"CITRONEOL",CC(CCO)CCC=C(C)C,"KONO,M, YOSHIDA,Y, ITAYA,Y, SHIMOBO,K, YOSHIKAWA,K, TERASHITA,T ANDSHISHIYAMA,J, ANTIMICROBIAL ACTIVITY AND MUTAGENICITY OF ALLYL ISOTHIOCYANATESAND SEVERAL ESSENTIAL OILS FROM SPICES, KINKI DAIGAKU NOGAKUBU KIYO 28:11-19,1995"
+478-08-0,EPA1,1,-1,"LUCIDIN",OCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+141-78-6,VITIC,0,-1,"ETACETATE",CCOC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5461-85-8,CCRIS,1,-1,,CC(C)CN(N=O)C(=N)N[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+87-51-4,EPA1,0,-1,"INDOLEACE",OC(=O)Cc1c[nH]c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+695-99-8,EPA1,0,-1,,ClC1=CC(=O)C=CC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+100-14-1,VITIC,1,-1,,[O-][N+](=O)c1ccc(CCl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+107-12-0,VITIC,0,-1,"PROPIONIT",CCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+153260-26-5,CCRIS,0,-1,,CC(=O)Nc1nc2C3=CCCN(CC=C)C3CCc2s1,"JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. MED. CHEM. 28(7-8):547-553, 1993"
+52748-31-9,CCRIS,0,-1,,O1C=CC2OC2C=C1,"STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE AND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996"
+147293-13-8,EPA1,1,-1,,Cn1c(N)nc2c3ncccc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24815-24-5,EPA1,0,-1,,CO[C@H]1[C@@H](C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\c6cc(OC)c(OC)c(OC)c6,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56211-40-6,EPA1,0,-1,"C-3534",CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4741-24-6,CCRIS,0,-1,,O1OC2c3ccccc3C1c4ccccc24,"MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985"
+94500-46-6,EPA1,1,-1,,ClCc1cc2cc3ccccc3c4ccc5cccc1c5c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-69-0,EPA3,1,-1,,CCC\C=N/O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+15403-45-9,EPA1,1,-1,,COC(=O)c1cc(ccc1N)c2ccc(N)c(c2)C(=O)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1646-75-9,EPA3,0,-1,,CSC(C)(C)\C=N/O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+16400-63-8,EPA1,1,-1,,ClCC(=C)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+216-48-8,EPA1,1,-1,,C1=Cc2cc3c4ccccc4ccc3c5cccc1c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M367,EPA1,0,-1,,BrC[C@@H](Br)[C@@H]1CC[C@@H](Br)[C@@H](Br)C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+95-16-9,VITIC,0,-1,"CGI-16343",c1ccc2scnc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+117-82-8,VITIC,1,-1,,COCCOC(=O)c1ccccc1C(=O)OCCOC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+26196-04-3,CCRIS,1,-1,,COC1OC1(C)C,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+85048-96-0,CCRIS,0,-1,,OCC1OC(O)C(O)C(Op2(OC3C(O)C(O)OC(CO)C3O)np(OC4C(O)C(O)OC(CO)C4O)(OC5C(O)C(O)OC(CO)C5O)np(OC6C(O)C(O)OC(CO)C6O)(OC7C(O)C(O)OC(CO)C7O)n2)C1O,"ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992"
+98640-42-7,CCRIS,0,-1,,CC(=O)NC(CS\C(=C(/F)\C(F)(F)F)\F)C(=O)O,"GREEN,T AND ODUM,J, STRUCTURE/ACTIVITY STUDIES OF THE NEPHROTOXIC ANDMUTAGENIC ACTION OF CYSTEINE CONJUGATES OF CHLORO AND FLUOROALKENES, CHEM. BIOL.INTERACT. 54(1):15-31, 1985"
+29814-12-8,CCRIS,1,-1,,CC(C)OC1OC(=O)C(=C1Cl)Cl,"LALONDE,RT AND XIE,S, GLUTATHIONE AND N-ACETYLCYSTEINE INACTIVATIONSOF MUTAGENIC 2(5H)-FURANONES FROM THE CHLORINATION OF HUMICS IN WATER, CHEM.RES. TOXICOL. 6(4):445-451, 1993"
+1874-24-4,CCRIS,1,-1,,COC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+88652-48-6,CCRIS,0,-1,,CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(C)O,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
+21232-47-3,EPA3,0,-1,,[O-][N+](=Nc1ccc(Cl)c(Cl)c1)c2ccc(Cl)c(Cl)c2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+NOCAS_M395,EPA1,0,-1,,O[C@@H]1CO[C@@](O)(CN(CC(=O)O)N=O)[C@H](O)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+127-69-5,VITIC,0,-1,"SULFAFURA,SULFAFDOL,SULFAFUNA",Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3958-57-4,CCRIS,0,-1,,[O-][N+](=O)c1cccc(CBr)c1,"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
+20861-99-8,EPA3,1,-1,,C1O[C@@H]1c2ccc3ccccc3c2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+40297-54-9,CCRIS,1,-1,,OCC1OC(C(O)C1O)n2cnc3c(NCc4ccc(cc4)[N+](=O)[O-])ncnc23,"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
+78865-83-5,EPA1,1,-1,,CCCCCCCCCCSCn1cc[n+](C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+142741-10-4,CCRIS,1,-1,,Cc1nc(cc2c3cc(cc(c3[nH]c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"SALVI,NA, CHOUGHULEY,ASU, SHETTY,TK AND BHATTACHARYA,RK,NITROPYRIDOINDOLES. FORMATION, CHARACTERIZATION AND MUTAGENICITY, TOXICOL.ENVIRON. CHEM. 34(2-4): 123-131, 1992"
+131-14-6,EPA1,1,-1,,Nc1ccc2C(=O)c3cc(N)ccc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108043-88-5,EPA1,1,-1,,Cn1c(N)nc2c3ccc(O)nc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5598-13-0,EPA1,0,-1,"CHLORPYME",COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+507-19-7,CCRIS,1,-1,,CC(C)(C)Br,"SIMMON,VF, KAUHANEN,K AND TARDIFF,RG, MUTAGENIC ACTIVITY OF CHEMICALSIDENTIFIED IN DRINKING WATER, DEV. TOXICOL. ENVIRON. SCI. 2:249-258,1977"
+124340-47-2,CCRIS,1,-1,,CN(C)CCNC(=O)c1cccc2[nH]c(nc12)c3ccccc3,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
+129833-02-9,CCRIS,0,-1,,CC(=O)C1(C)OC12C=Cc3ccccc3C2=O,"ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. (12):1227-1236,1990"
+959-33-1,CCRIS,0,-1,,COc1ccc(\C=C\C(=O)c2ccccc2)cc1,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+100772-18-7,CCRIS,0,1,,CC(CCC(=O)O)C1CCC2C3CCc4cc(O)ccc4C3CCC12C,"NAMBA,T, TAKASHI,H AND HAYAKAWA,S, SYNTHESIS AND MUTAGENICITY OF ARING-A-AROMATIZED BILE ACID, 3-HYDROXY-19-NOR-1,3,5(10)-CHOLATRIEN-24-OIC ACID,J. LIPID RES. 29(6):809-814, 1988"
+109-55-7,VITIC,0,-1,,CN(C)CCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+31688-71-8,EPA1,1,-1,,CC(=O)OCc1c2ccccc2c(C)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60262-82-0,CCRIS,0,-1,,OC1C(Oc2ccc3ccc4cc5ccccc5c6ccc2c3c46)OC(C(O)C1O)C(=O)O,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
+41044-12-6,EPA1,0,-1,,CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4ccccc4n3C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+20153-98-4,EPA1,0,-1,"DILAZEP,DILAZDHCL",COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24424-99-5,EPA1,0,-1,,CC(C)(C)OC(=O)OC(=O)OC(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24554-26-5,EPA2,1,-1,,[O-][N+](=O)c1oc(cc1)c2csc(NC=O)n2,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+23452-05-3,EPA1,0,-1,,COc1cc(O)c2C(=O)Oc3cc(O)cc(C)c3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+125-46-2,CCRIS,0,-1,"USNATE,USNATENA",CC(=O)C1C(=O)C=C2Oc3c(C(=O)C)c(O)c(C)c(O)c3C2(C)C1=O,"SHIBAMOTO,T AND WEI,CI, MUTAGENICITY OF LICHEN CONSTITUENTS, ENVIRON.MUTAGEN. 6(5):757-762, 1984"
+25635-22-7,CCRIS,0,-1,,CCOC(=O)c1cccc2cccnc12,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+120-22-9,CCRIS,1,-1,,CCN(CC)c1ccc(cc1)N=O,"GOODALL,CM, MOORE,CM AND STEPHENS,OB, MUTAGENICITY OFPARA-NITROSO-DIMETHYL- AND DIETHYL-ANILINES, XENOBIOTICA 16(6):587-593,1986"
+52101-40-3,EPA1,1,-1,,OC(=O)c1oc(c(c2ccccc2)c1c3ccccc3)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+528-29-0,EPA1,1,-1,,[O-][N+](=O)c1ccccc1[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4337-65-9,EPA3,0,-1,,CCCC[C@@H](CC)COC(=O)CCCCC(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+9003-39-8,VITIC,0,-1,"NA-5,KOLLIVA64,POLYVIDON,POVIDONEI,SOVIAL",C=CN1CCCC1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+118-71-8,EPA3,1,-1,"IRONMALTO,MALTOL",CC1=C(O)C(=O)C=CO1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+580-22-3,EPA1,1,-1,,Nc1ccc2ccccc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+94-59-7,VITIC,0,-1,"SAFROLE",C=CCc1ccc2OCOc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+123-91-1,VITIC,0,-1,"DR9800443",C1COCCO1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+110933-34-1,CCRIS,1,-1,,Cc1c2ccccc2c(COS(=O)(=O)O)c3ccc4ccccc4c13,"SURH,YJ, LIEM,A, MILLER,EC AND MILLER,JA,7-SULFOOXYMETHYL-12-METHYLBENZ[A] ANTHRACENE IS AN ELECTROPHILIC MUTAGEN, BUTDOES NOT APPEAR TO PLAY A ROLE IN CARCINOGENESIS BY7,12-DIMETHYLBENZ[A]ANTHRACENE OR 7-HYDROXYMETHYL-12- METHYLBENZ[A]ANTHRACENE,CARCINOGENESIS 12(2):339-347, 1991"
+120-36-5,CCRIS,0,-1,,CC(Oc1ccc(Cl)cc1Cl)C(=O)O,"MERSCH-SUNDERMANN,V, DICKGIESSER,N, HABLIZEL,U AND GRUBER,B,EXAMINATION OF MUTAGENICITY OF ORGANIC MICROCONTAMINATIONS ON THE ENVIRONMENT.PART 1. THE MUTAGENICITY OF SELECTED HERBICIDES AND INSECTICIDES WITH THESALMONELLA-MICROSOME TEST (AMES TEST) IN CONSIDERATION OF THE PATHOGENICITY OFCONTAMINATED GROUND- AND DRINKING-WATER, ZENTRALBL. BAKTERIOL., MIKROBIOL. HYG.,SER. B 186(3):247-260, 1988"
+76215-00-4,CCRIS,1,-1,,CC(=O)OCN(CCCl)N=O,"ISHIKAWA,S SAITOH,N AND MOCHIZUKI,M, SYNTHESIS AND PROPERTIES OF NOVELBIFUNCTIONAL NITROSAMINES WITH OMEGA-CHLOROALKYL GROUPS, CHEM. PHARM. BULL.48(10):1500-1503, 2000"
+35483-50-2,GENETOX,0,-1,,COC(=O)CC1Cc2cc3cc(OC)c(c(O)c3c(O)c2C(=O)O1)c4c(O)c5c(O)c6C(=O)OC(CC(=O)OC)Cc6cc5cc4OC,"MUTAT RES 168:69-240,1986"
+33942-93-7,EPA1,1,-1,,Cc1ccc2nc3c(ccc4ccccc34)cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+612-83-9,VITIC,1,-1,,Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+79243-67-7,CCRIS,0,1,,CCCC1(O)CCC2C3CCC4CC(=O)CC(C)C4(C)C3CCC12C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
+80-40-0,EPA1,1,-1,,CCOS(=O)(=O)c1ccc(C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108-24-7,VITIC,0,-1,"ACETICANH",CC(=O)OC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7132-67-4,EPA1,1,-1,,Nc1c2ccccc2nc3ccc(O)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+15176-29-1,CCRIS,0,-1,,CCC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O,"MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-FORSCH.38(12):1820-1824, 1988"
+2453-44-3,CCRIS,0,-1,,O=C(\C=C\c1ccccc1)c2ccc(cc2)c3ccccc3,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+24684-49-9,EPA3,1,-1,,COc1cc2c3CCC(=O)c3cc(C)c2c4ccccc14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+533-31-3,EPA1,0,-1,"SESAMOL",Oc1ccc2OCOc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91-22-5,VITIC,1,-1,"AVS-1018,MK-0591,DR9802434",c1ccc2ncccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+21919-05-1,EPA1,1,-1,"CB-1954",NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M209,EPA1,1,-1,,CC(=C)C(=O)OC[C@H](Br)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M425,EPA1,0,-1,,CC\C=C\[C@@H](CC)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+49852-84-8,EPA1,0,-1,,ClCc1c2ccccc2c3ccc4cccc5ccc1c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+101-83-7,VITIC,0,-1,"DICYCLOHA",C1CCC(CC1)NC2CCCCC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+99026-65-0,EPA1,1,-1,,CC(=O)Nc1cc(O)c2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+619-67-0,CCRIS,0,-1,,NNc1ccc(cc1)C(=O)O,"WALTON,K, COOMBS,MM, WALKER,R AND IOANNIDES,C, BIOACTIVATION OFMUSHROOM HYDRAZINES TO MUTAGENIC PRODUCTS BY MAMMALIAN AND FUNGAL ENZYMES,MUTAT. RES. 381(1):131-139, 1997"
+81593-13-7,CCRIS,1,-1,,CCOP(=O)(OCC)N1C2C1c3ccccc3c4ccccc24,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
+2363-23-7,CCRIS,1,-1,,CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"KERKLAAN,PRM, BOUTER,S, TE KOPPELE,JM, VERMEULEN,NPE, VAN BLADEREN,PJAND MOHN,GR,MUTAGENICITY OF HALOGENATED AND OTHER SUBSTITUTED DINITROBENZENES INSALMONELLA TYPHIMURIUM TA100 AND DERIVATIVES DEFICIENT IN GLUTATHIONE(TA100/GSH-) AND NITROREDUCTASE (TA100NR), MUTAT. RES. 176(2):171-180,1987"
+29122-68-7,CCRIS,0,-1,"ATENOLOL",CC(C)NCC(O)COc1ccc(CC(=O)N)cc1,"OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983"
+620-22-4,VITIC,0,-1,,Cc1cccc(c1)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+506-21-8,CCRIS,0,-1,"LINOLELAI",CCCCC\C=C\C\C=C\CCCCCCCC(=O)O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y85"
+96-34-4,EPA1,0,-1,,COC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+535-80-8,VITIC,0,-1,"CLBZOATEM",OC(=O)c1cccc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+106-46-7,VITIC,0,-1,"DICLBENZP",Clc1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+146724-31-4,CCRIS,0,-1,,OCc1cc2ccc3cccnc3c2[nH]1,"FERLIN,MG, CHIARELOTTO,G, BACCICHETTI,F, CARLASSARE,F, TONIOLO,L ANDBORDIN,F, 2-SUBSTITUTED 1H-PYRROLO[3,2-H]QUINOLINE DERIVATIVES: SYNTHESIS ANDASPECTS OF THEIR BIOLOGICAL ACTIVITY, FARMACO 47(12):1513-1528, 1992"
+23255-93-8,EPA3,1,-1,,CCN(CC)CCNc1ccc(COS(=O)(=O)C)c2Sc3ccccc3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+153654-35-4,CCRIS,0,-1,,Oc1ccc2c3ccccc3[nH]c2c1[N+](=O)[O-],"HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993"
+874-42-0,VITIC,0,-1,,Clc1ccc(C=O)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+74339-99-4,EPA1,1,-1,,Oc1ccc2c(c1)c3cc4ccccc4c5cc6ccccc6c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+609-65-4,EPA1,1,-1,,ClC(=O)c1ccccc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+312304-87-3,CCRIS,1,-1,,CC(=O)OCN(CCCCl)N=O,"ISHIKAWA,S SAITOH,N AND MOCHIZUKI,M, SYNTHESIS AND PROPERTIES OF NOVELBIFUNCTIONAL NITROSAMINES WITH OMEGA-CHLOROALKYL GROUPS, CHEM. PHARM. BULL.48(10):1500-1503, 2000"
+NOCAS_M38,EPA1,1,-1,,COc1cc(O)c2C(=O)c3c(OC)cc4O[C@@H]5OC=C[C@H]5c4c3Oc2c1OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+77784-21-5,EPA1,1,-1,,COc1ccc2c(cc3N(C)C(=O)C(=O)c4cc5OCOc5c2c34)c1OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56803-37-3,VITIC,0,-1,,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M236,EPA1,1,-1,,C[C@@H](Br)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4569-77-1,EPA1,1,-1,,Nc1cc2nc3ccccc3nc2cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+6111-78-0,EPA1,1,-1,,Cc1cccc2cc3ccc4ccccc4c3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+34549-30-9,VITIC,1,-1,,OCC(CO)(CCBr)CCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+76-03-9,VITIC,0,-1,"TRICLOROA",OC(=O)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+130965-73-0,CCRIS,1,-1,,OS(=O)(=O)OCc1ccc2ccc3cccc4ccc1c2c34,"SURH,YJ, BLOMQUIST,JC,"
+7473-93-0,CCRIS,0,-1,,[O-][N+](=O)c1ccccc1\C=C\C(=O)c2ccccc2,"MULLEN,CA, RASHID,KA AND MUMMA,RO, MUTAGENIC POTENCY OF SOMECONJUGATED NITROAROMATIC COMPOUNDS AND ITS RELATIONSHIP TO STRUCTURE, MUTAT.RES. 188(4): 267-274, 1987"
+2429-73-4,EPA1,1,-1,,Nc1ccc2cc(c(N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5c(O)c6c(N)cc(cc6cc5S(=O)(=O)O)S(=O)(=O)O)c(O)c2c1)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M563,EPA1,0,-1,,CCCCCCCCCC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+129176-04-1,CCRIS,1,-1,,ClC1OC1CBr,"PEARSON,PG, OMICHINSKI,JG, MYERS,TG, SOEDERLUND,EJ, DYBING,E ANDNELSON,SD, METABOLIC"
+28804-88-8,VITIC,0,-1,,Cc1ccc2ccccc2c1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+119-93-7,VITIC,1,-1,"TOLIDINE",Cc1cc(ccc1N)c2ccc(N)c(C)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+50-06-6,EPA1,1,-1,"BARBEXACL,PHENOBACA,PHENOBAMG,PHENOBARB,PHENOBAAM,PHENOBDIE,PHENOETDA,PHENOBARN,PHENOBASP,PHENOTEAM,PHENOBNMG",CCC1(C(=O)NC(=O)NC1=O)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5397-37-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2Cc3ccccc3c2c1,"WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION"
+4809-35-2,CCRIS,0,-1,,CC(C)(c1ccc(OCC(O)CCl)cc1)c2ccc(OCC(O)CCl)cc2,"SUEIRO,RA ARAUJO,M SUAREZ,S AND GARRIDO,MJ,MUTAGENIC POTENTIAL OFBISPHENOL A DIGLYCIDYL ETHER (BADGE) AND ITS HYDROLYSIS-DERIVED PRODUCTS IN THEAMES SALMONELLA ASSAY, MUTAGENESIS 16(4):303-307, 2001"
+786-66-3,EPA3,1,-1,,O=C1CCc2c1ccc3c2ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+484-47-9,EPA1,1,-1,,c1ccc(cc1)c2nc(c3ccccc3)c([nH]2)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111380-09-7,CCRIS,1,-1,,Cn1cnc(N=O)c1c2ccccc2,"EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988"
+95307-47-4,CCRIS,0,-1,,CC12CCCC(C)(C1CCC34CC(O)(CCC23)C(=C)C4O)C(=O)O,"COMPADRE,CM, HUSSAIN,RA, NANAYAKKARA,NPD, PEZZUTO,JM AND KINGHORN,AD,MASS SPECTRAL ANALYSIS OF SOME DERIVATIVES AND IN VITRO METABOLITES OF STEVIOL,THE AGLYCONE OF THE NATURAL SWEETENERS, STEVIOSIDE, REBAUDIOSIDE A, ANDRUBUSOSIDE, BIOMED. ENVIRON. MASS SPECTROM. 15(4):211-222, 1988"
+18031-40-8,CCRIS,0,-1,"PERILLALD",CC(=C)C1CCC(=CC1)C=O,"FUJITA,H, AOKI,N AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. IX, TOKYO-TORITSU EISEI KENKYUSHOKENKYU NENPO 45:191-199, 1994"
+87-86-5,VITIC,0,-1,"PENTACHLO",Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+139953-96-1,CCRIS,1,-1,,CC\C=C\C=C\C=C\C=C\C=C\OCCCO,"VERTEGAAL,LBJ, VOOGD,CE, MOHN,GR AND VAN DER GEN,A, FURTHER STUDIES ONTHE MUTAGENIC ACTIVITY OF FECAPENTAENE-12 ANALOGS AND CONCLUSIONS ABOUT THEIRMOLECULAR MODE OF ACTION, MUTAT. RES. 281(2):93-98, 1992"
+774-15-2,CCRIS,0,-1,,CC(C)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+51410-45-8,CCRIS,1,-1,,COc1ccc(CC2CO2)cc1,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
+23590-73-0,CCRIS,1,-1,,NNc1nncc2cccnc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+91-68-9,VITIC,1,-1,,CCN(CC)c1cccc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+924-42-5,VITIC,0,-1,,OCNC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+125239-64-7,EPA1,1,-1,,COc1cc2nc3cc(N)c(OC)cc3nc2cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98046-74-3,CCRIS,1,-1,,Cc1cccn2c1nc3c(C)c(cnc23)[N+](=O)[O-],"N'GOY,K, SAINT-RUF,G AND DE MEESTER,C, MUTAGENICITY OF SOMEDERIVATIVES OF DIPYRIDO[1,2-A:3',2'-D]IMIDAZOLES IN SALMONELLA TYPHIMURIUM WITHMETABOLIC ACTIVATION"
+4291-30-9,CCRIS,0,-1,,Oc1c(cccc1[N+](=O)[O-])c2ccccc2,"SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985"
+619-73-8,CCRIS,0,-1,,OCc1ccc(cc1)[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
+68906-23-0,CCRIS,1,-1,,Clc1cc(Cl)c(Oc2ccc(NC=O)cc2)c(Cl)c1,"MIYAUCHI,M, ENDOH,Y AND UEMATSU,T, MUTAGENIC ACTIVITY OF THE AMIDODERIVATIVES AND THEIR HYDROXAMIC ACIDS OF NITROBIPHENYL ETHERS, BULL. ENVIRON.CONTAM. TOXICOL. 55(3):446-452, 1995"
+113124-69-9,EPA1,1,-1,,COC1=CC(=O)c2c([nH]cc3c4CCCCc4nc23)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+90147-18-5,CCRIS,1,-1,,CCCOC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+1070-13-9,EPA1,1,-1,,CCCC(=C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75-31-0,VITIC,0,-1,"IPROPLATI,ISOPROAMI,JM-147,JM-6",CC(C)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+82486-82-6,EPA1,1,-1,,CCCCN(CCO[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4698-96-8,CCRIS,1,-1,,C(Oc1ccc(cc1)c2ccccc2)C3CO3,"ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988"
+1477-42-5,EPA3,0,-1,,Cc1cccc2sc(N)nc12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+14625-58-2,CCRIS,0,-1,,Cc1cccc(c1)c2oc3ccccc3n2,"UCUCU,U, ISIKDAG,I, GUENDOGDU,N AND MERCANGOZ,A, SYNTHESIS OF SOME2-ARYL-BENZOXAZOLE DERIVATIVES AND INVESTIGATION OF THEIR MUTAGENICITY, J. FAC.PHARM. GAZI UNIV. 12(2):165-172, 1995"
+99601-31-7,EPA1,1,-1,,CCn1c(N)nc2c3nc(C)cnc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M108,EPA1,1,-1,,O=C1N(C[C@H]2CO2)C(=O)N(C[C@H]3CO3)C(=O)N1C[C@H]4CO4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+86853-91-0,EPA1,1,-1,,O=C1c2cccc3ccc4c5ccccc5cc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7059-24-7,CCRIS,0,-1,,COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(=O)C)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC6CC(OC7CC(OC8CC(C)(O)C(OC(=O)C)C(C)O8)C(O)C(C)O7)C(O)C(C)O6)C(=O)C(O)C(C)O,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
+99601-33-9,CCRIS,1,-1,,CCn1c(N)nc2c3cccnc3ccc12,"JAEGERSTAD,M AND GRIVAS,S, THE SYNTHESIS AND MUTAGENICITY OF THE3-ETHYL ANALOGUES OF THE POTENT MUTAGENS IQ, MEIQ, MEIQX AND ITS 3,7-DIMETHYLISOMER, MUTAT. RES. 144(3):131-136, 1985"
+13838-16-9,EPA2,0,-1,"ENFLURANE",FC(F)OC(F)(F)C(F)Cl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+29086-39-3,CCRIS,0,-1,,Cl\C=C(/Cl)\c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"TARKPEA,M, HAGEN,I, CARLBERG,GE, KOLSAKER,P AND STORFLOR,H,MUTAGENICITY, ACUTE TOXICITY, AND BIOACCUMULATION POTENTIAL OF SIX CHLORINATEDSTYRENES, BULL. ENVIRON. CONTAM. TOXICOL. 35(4):525-530, 1985"
+90509-02-7,CCRIS,0,-1,"LUXABENDA",COC(=O)Nc1nc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2[nH]1,"ORTIZ,AI, POLLASTRINI,MT, BAREA,M AND ORDONEZ,D, BACTERIAL MUTAGENICEVALUATION OF LUXABENDAZOLE, A NEW BROAD SPECTRUM ANTHELMINTIC, WITH THESALMONELLA TYPHIMURIUM HIS- AND THE ESCHERICHIA COLI TRYP- REVERSION TESTS,MUTAGENESIS 11(1):27-31, 1996"
+110783-84-1,CCRIS,0,-1,,COc1cc(N)cc(OC)c1N,"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
+148174-24-7,CCRIS,0,-1,,ClCCCC(=O)\N=C\1/SN(C(=O)CCCCl)c2ccccc12,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+594-20-7,CCRIS,0,-1,,CC(C)(Cl)Cl,"TORNERO-VELEZ,R ROSS,MK GRANVILLE,C LASKEY,J JONES,JP DEMARINI,DM ANDEVANS,MV, METABOLISM AND MUTAGENICITY OF SOURCE WATER CONTAMINANTS1,3-DICHLOROPROPANE AND 2,2-DICHLOROPROPANE, DRUG METABOL. DISPOS. 32(1):123-131, 2004"
+NOCAS_M15,EPA1,1,-1,,CCOC(=O)[C@@H](C)C[C@](C)(C[C@H](C[C@@](C)(C[C@@H](C[C@](C)(CC)C(=O)O)C(=O)OCC)C(=O)O)C(=O)OCC)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13014-24-9,VITIC,1,-1,,Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+540-80-7,EPA1,1,-1,,CC(C)(C)ON=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+104-91-6,EPA1,1,-1,,Oc1ccc(cc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+62450-07-1,EPA3,1,-1,,CC1=NC(=C[C@H]2[C@@H]1Nc3ccccc23)N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+2318-18-5,CCRIS,1,-1,,C\C=C\1/CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C)CCC(OC1=O)C23O,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
+84-79-7,EPA1,0,-1,"LAPACHOL",CC(=CCC1=C(O)C(=O)c2ccccc2C1=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+481-73-2,CCRIS,1,-1,,OCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1,"MOROOKA,N, NAKANO,S, ITOI,N AND UENO,Y, THE CHEMICAL STRUCTURE AND THEMUTAGENICITY OF EMODIN METABOLITES, AGRIC. BIOL. CHEM. 54(5):1247-1252,1990"
+26306-61-6,EPA1,1,-1,,Nc1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+132898-07-8,EPA1,1,-1,,Cc1cc2nc(C)c(C)nc2c3nc(N)n(C)c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99240-68-3,CCRIS,0,-1,,CC(=O)Nc1cc2Cc3ccccc3c2cc1OC(=O)c4ccccc4,"CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985"
+26078-25-1,EPA1,0,-1,,CCNc1cc2OC(=O)C=C(C)c2cc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88381-44-6,CCRIS,0,-1,,OC(=O)C1CSCN1N=O,"UMANO,K, SHIBAMOTO,T, FERNANDO,SY AND WEI,CI, MUTAGENICITY OF2-HYDROXYALKYL-N- NITROSOTHIAZOLIDINES, FOOD CHEM. TOXICOL. 22(4):253-259,1984"
+1122-58-3,EPA1,0,-1,"DIMEAMIP4",CN(C)c1ccncc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+61421-83-8,EPA1,1,-1,,Oc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50330-59-1,CCRIS,0,-1,"450247",CN(C)C(=O)c1nc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n2n1,"WAKISAKA,Y AND NISHIMOTO,Y, MUTAGENICITY STUDY ON A NEW SLEEP INDUCER,A 1H-1,2,4-TRIAZOLYLBENZOPHENONE DERIVATIVE (450191-S), AND ITS METABOLITE INBACTERIA, IYAKUHIN KENKYU 18(1):12-20, 1987"
+68-11-1,VITIC,0,-1,"THIOGSBNA,AUROGLYCA,THIOGBINA,THIOGCTCA,THIOGCTSR,THIOGLYCO",OC(=O)CS,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+538-23-8,VITIC,1,-1,"SEFSOL668",CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5466-84-2,VITIC,1,-1,,[O-][N+](=O)c1ccc2C(=O)OC(=O)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M2,EPA1,1,-1,,NC(=O)C[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+19408-84-5,EPA1,1,-1,"DIHCAPSAI",COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M496,EPA1,0,-1,,O[C@H](C#N)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50502-17-5,CCRIS,0,-1,,CC(=O)Nc1ccc2ccccc2n1,"JORDAN,VC, LABABIDI,MK AND LANGAN-FAHEY,S, SUPPRESSION OF MOUSEMAMMARY TUMORIGENESIS BY LONG-TERM TAMOXIFEN THERAPY, J. NATL. CANCER INST.83:492-496, 1991"
+80-71-7,EPA1,0,-1,,CC1=C(O)C(=O)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-30-5,EPA1,0,-1,,CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56-05-3,EPA1,0,-1,"PY-11",Nc1nc(Cl)cc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+41533-75-9,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c(Cl)nsc12,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+173450-37-8,CCRIS,0,-1,,CCN(CC)C(=O)c1cc(Cc2ccc(N)c(c2)C(=O)N(CC)CC)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
+24752-66-7,CCRIS,0,-1,,CC(Cl)C(=O)NCc1ccccc1,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+67-99-2,CCRIS,0,-1,"GLIOTOXIN",CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3,"NIEMINEN,SM MAKI-PAAKKANEN,J HIRVONEN,MR ROPONEN,M AND VON WRIGHT,A,GENOTOXICITY OF GLIOTOXIN, A SECONDARY METABOLITE OF ASPERGILLUS FUMIGATUS, IN ABATTERY OF"
+632-99-5,EPA3,1,-1,,Cc1cc(ccc1N)C(=C2C=CC(N)C=C2)c3ccc(N)cc3,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+7330-46-3,CCRIS,0,-1,,Nc1ccc(Cc2ccc(N)c(c2)C(=O)O)cc1C(=O)O,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
+34627-78-6,EPA3,1,-1,,CC(=O)O[C@H](C=C)c1ccc2OCOc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+100527-20-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3ccc(cc3c2c1)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
+119169-78-7,CCRIS,0,1,,CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(CCC4(C)C3CCC12C)C(=O)O,"WANG,XL, ZHEN,WJ, WU,HY, FENG,J AND TU,ZH, MUTAGENICITY TESTS ONEPRISTERIDE IN VITRO AND IN VIVO, ZHONGGUO YAOLI XUEBAO 19(6):569-572,1998"
+100325-51-7,EPA1,0,-1,"CP-67015",CCN1C=C(C(=O)O)C(=O)c2cc(F)c(c(F)c12)c3ccncc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+94500-43-3,CCRIS,0,-1,,OCc1cc2c3ccccc3cc4ccc5cccc1c5c24,"BALL,JC, FOXALL-VANAKEN,S, LEON,AA, DAUB,GH AND JAGT,DLV, 11-AND 12-CHLOROMETHYLBENZO[A]PYRENE ARE POTENT DIRECT-ACTING MUTAGENS IN THE AMES ASSAY,MUTAT. RES. 142(4):141-144, 1985"
+583-78-8,VITIC,0,-1,,Oc1cc(Cl)ccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+16311-38-9,EPA1,1,-1,,[O-][N+](=O)c1ccc(cc1)c2nc3sccn3c2[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+16561-29-8,EPA3,0,-1,,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H](C=C(CO)C[C@]3(O)[C@H]2C=C(C)C3=O)[C@H]4C(C)(C)[C@@]14OC(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+136379-59-4,CCRIS,0,-1,,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCCCC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O,"GELDERBLOM,WC AND SNYMAN,SD, MUTAGENICITY OF POTENTIALLY CARCINOGENICMYCOTOXINS PRODUCED BY FUSARIUM MONILIFORME, MYCOTOXIN RES. 7(2):46-52,1991"
+19057-60-4,CCRIS,0,1,,CC1CCC2(OC1)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C2C)OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(C)C(O)C(O)C9O,"KIM,SW, SON,KH AND CHUNG,KC, MUTAGENIC EFFECT OF STEROIDAL SAPONINSFROM SMILAX CHINA RHIZOMES, YAKHAK HOECHI 33(5):285-289, 1989"
+286-75-9,CCRIS,0,-1,,C1CC2OC2CCC3OC13,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
+38707-70-9,CCRIS,1,-1,,O=Cc1cccc2cccnc12,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+1817-73-8,VITIC,1,-1,,Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3387-36-8,CCRIS,0,-1,,OC1C(O)C(OC1COP(=O)(O)O)N2C=CC(=O)NC2=O,"FUJITA,H, SUMI,C AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. VII,KENKYU NENPO - TOKYO-TORITSUEISEI KENKYUSHO 43:219-227, 1992"
+4568-36-9,CCRIS,0,-1,"BITHIONSU",Oc1c(Cl)cc(Cl)cc1S(=O)(=O)c2cc(Cl)cc(Cl)c2O,"MOUROT,D AND MOUROT,A, MUTAGENICITY OF BITHIONOL SULFOXIDE AND ITSMETABOLITES IN THE SALMONELLA/MAMMALIAN MICROSOME TEST, MUTAT. RES.188(1):53-55, 1987"
+133762-80-8,CCRIS,1,-1,,CC1=CN(CC(O)CN=N#N)C(=O)NC1=O,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
+95-64-7,VITIC,1,-1,,Cc1ccc(N)cc1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+71-58-9,CCRIS,0,1,,CC1CC2C(CCC3(C)C2CCC3(OC(=O)C)C(=O)C)C4(C)CCC(=O)C=C14,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992"
+492-27-3,EPA1,0,-1,"KYNURENAT,DR9802354",OC(=O)c1cc(O)c2ccccc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+138245-73-5,CCRIS,1,-1,,OC(CN=N#N)C(O)C(O)C(O)C(=O)O,"JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIMILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991"
+117135-59-8,CCRIS,1,-1,,CCCCN=NC(C)(C)OO,"MOCHIZUKI,M, MICHIHIRO,K, SHIOMI,K, ITOH,K, TANGE,Y AND HIZATATE,S,AUTOOXIDATION OF ALKYLHYDRAZONES AND MUTAGENICITY OF THE RESULTINGHYDROPEROXIDES, BIOL. PHARM. BULL. 16(1):96-98, 1993"
+304-81-4,CCRIS,1,-1,,[O-][n+]1c2ccccc2nc3ccccc13,"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
+110419-21-1,CCRIS,1,-1,,[O-][N+](=O)c1cc(c2cccc3c4ccccc4c1c23)[N+](=O)[O-],"SHANE,BS, SQUADRITO,GL, CHURCH,DF AND PRYOR,WA, COMPARATIVEMUTAGENICITY OF NITROFLUORANTHENES IN SALMONELLA TYPHIMURIUM TA98, TA98NR, ANDTA98/1,8DNP6,ENVIRON. MOL. MUTAGEN. 17(2):130-138, 1991"
+NOCAS_M262,EPA1,1,-1,,CN1c2ccccc2C(=O)c3c(O)cc4O[C@H](Cc4c13)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3930-19-6,EPA1,1,-1,"RUFOCROMO",COC1=C(N)C(=O)c2nc(ccc2C1=O)c3nc(C(=O)O)c(C)c(c3N)c4ccc(OC)c(OC)c4O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17233-93-1,CCRIS,0,-1,,CC(C)[C@@](O)([C@@H](C)O)C(=O)O,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
+NOCAS_M322,EPA1,0,-1,,OC(=O)C1=NN(C(=O)[C@H]1N=Nc2ccc(cc2)S(=O)(=O)O)c3ccc(cc3)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+142438-61-7,CCRIS,0,-1,,NC(=O)C12OC1C(O)(NC2=O)c3ccccc3,"KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992"
+2814-77-9,EPA3,1,-1,,Oc1ccc2ccccc2c1N=Nc3ccc(cc3Cl)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+91598-92-4,CCRIS,1,-1,,CC(=O)Nc1ccc2ccc3ccc(O)c4ccc1c2c34,"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
+92-94-4,EPA1,0,-1,,c1ccc(cc1)c2ccc(cc2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M348,EPA1,0,-1,,CCCC[C@@H](CC)COS(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+110-00-9,EPA2,0,-1,,o1cccc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+71382-50-8,CCRIS,1,-1,,N1C2C1c3cc4ccccc4c5ccc6cccc2c6c35,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+123392-56-3,CCRIS,0,-1,,NC(CCC(=O)NC(CSC(=O)NCCO)C(=O)NCC(=O)O)C(=O)O,"STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GLUTATHIONE, MUTAT. RES.206(4): 459-465, 1988"
+68743-68-0,EPA1,1,-1,,CCOC(=O)N(CCCC(=O)c1cccnc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7213-98-1,CCRIS,0,-1,,CC(=O)Nc1cc2Cc3ccccc3c2cc1OC(=O)C,"CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985"
+89930-59-6,CCRIS,1,-1,,CCCn1cc2CC3C(C=C(C)CN3C)c4cccc1c24,"GLATT,H, EICH,E, PERTZ,H, BECKER,C AND OESCH,F, MUTAGENICITYEXPERIMENTS ON AGROCLAVINES, NEW NATURAL ANTINEOPLASTIC COMPOUNDS, CANCER RES.47(7):1811-1814, 1987"
+2980-32-7,EPA1,1,-1,,Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+631-64-1,VITIC,1,-1,,OC(=O)C(Br)Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+38412-38-3,CCRIS,0,-1,,Cc1ccc(cc1S(=O)(=O)O)N=Nc2c(O)c(cc3ccccc23)C(=O)O,"MIYAGOSHI,M, HAYAKAWA,Y, NAGATA,M AND NAGAYAMA,T, ANALYSIS OF THESUBSIDIARY DYES OF LITHOL RUBINE B AND THEIR MUTAGENICITIES, EISEI KAGAKU36(2):133-138, 1990"
+38915-49-0,EPA3,1,-1,,NCCN(CCCl)c1c2ccccc2nc3c1ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+62641-66-1,EPA3,1,-1,,O=NN1CCCNC1=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+102-08-9,VITIC,0,-1,,S=C(Nc1ccccc1)Nc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1421-63-2,VITIC,1,-1,,CCCC(=O)c1cc(O)c(O)cc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+112022-08-9,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3Oc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+604-35-3,CCRIS,0,1,,CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)C,"ISLAM,S AND AHMAD,M, MUTAGENIC ACTIVITY OF AZIRIDINYL STEROIDS ANDTHEIR MECHANISM OF ACTION IN BIOLOGICAL SYSTEMS, MUTAGENESIS 6(4):271-278,1991"
+79-81-2,EPA1,0,-1,"RETINOLPA",CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111238-10-9,CCRIS,1,-1,,Cc1c2ccccc2cc3ccc4C(=O)C(=O)C=Cc4c13,"FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3):55-72, 1995"
+121111-61-3,CCRIS,1,-1,,COc1ccc(cc1OC)c2nc(c3ccc(C)cc3)c([nH]2)c4ccc(C)cc4,"MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000"
+66931-57-5,CCRIS,1,-1,,C(OCc1cccc2ccccc12)C3CO3,"ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988"
+504-88-1,EPA2,1,-1,"NITRPRAT3",OC(=O)CC[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+63041-90-7,CCRIS,1,-1,,[O-][N+](=O)c1c2ccccc2c3ccc4cccc5ccc1c3c45,"ANDERSON,JG, MCCALLA,DR, BRYANT,DW, MCCARRY,BE AND BROMKE,AM,METABOLIC ACTIVATION"
+90421-84-4,CCRIS,0,-1,,O=C1N(CC2CO2)Sc3ccccc13,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
+6957-71-7,EPA1,1,-1,,O=CNc1ccc2c(Cc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+133502-50-8,EPA1,0,-1,,CN(C)c1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccc(cc3)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+25917-89-9,CCRIS,1,-1,,Cc1cc(N)c(cc1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
+1198-27-2,EPA1,0,-1,,Nc1c(O)ccc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+35142-05-3,EPA1,1,-1,"ARISTOLAT",COc1cccc2c1ccc3c(cc4OCOc4c23)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+87919-37-7,CCRIS,0,-1,,CN(CCO)C(=O)Nc1ccc(Cl)c(Cl)c1,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
+99601-32-8,CCRIS,1,-1,,CCn1c(N)nc2c3cccnc3cc(C)c12,"JAEGERSTAD,M AND GRIVAS,S, THE SYNTHESIS AND MUTAGENICITY OF THE3-ETHYL ANALOGUES OF THE POTENT MUTAGENS IQ, MEIQ, MEIQX AND ITS 3,7-DIMETHYLISOMER, MUTAT. RES. 144(3):131-136, 1985"
+75605-59-3,EPA1,1,-1,,C[n+]1c2ccccc2cc3c(N)cccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+147151-67-5,EPA1,1,-1,,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC(=O)\C=C\c5cccc(c5)N(CCCl)CCCl)[C@@H]1CCC(=O)N2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+131862-18-5,CCRIS,1,-1,,CN(C)CCNC(=O)c1ccc2ccc3cccnc3c2n1,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
+85-48-3,EPA1,0,-1,,OS(=O)(=O)c1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24903-46-6,EPA1,1,-1,,c1ccc2c(c1)ccc3cc4ccc5ccncc5c4cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+70-54-2,CCRIS,1,-1,"CULYSINAT,FOSFOMLYS,LYSINECU,LYSINE-ZN,VAL-781",NCCCCC(N)C(=O)O,"WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997"
+10549-22-1,CCRIS,1,-1,,[O-][N+](=O)c1cc2CCc3cccc4CCc(c1)c2c34,"HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTITUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988"
+18873-03-5,CCRIS,0,-1,,COc1ccc(cc1)C(=O)C2OC2c3ccccc3,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+507-55-1,CCRIS,0,-1,,FC(Cl)C(F)(F)C(F)(F)Cl,"BROCK,WJ, SHIN-YA,S, RUSCH,GM, HARDY,CJ AND TROCHIMOWICZ,HJ,INHALATION TOXICITY AND GENOTOXICITY OF HYDROCHLOROFLUOROCARBON (HCFC)-225CA ANDHCFC-225CB, J. APPL. TOXICOL. 19(2):101-112, 1999"
+52819-96-2,CCRIS,1,-1,,COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(C(O)CC5=O)c14,"YOURTEE,DM AND KIRK-YOURTEE,CL, THE MUTAGENICITY OF AFLATOXIN Q1 TOSALMONELLA TYPHIMURIUM TA 100 WITH OR WITHOUT RAT OR HUMAN LIVER MICROSOMALPREPARATIONS, RES. COMMUN. CHEM. PATHOL. PHARMACOL. 54(1):101-113,1986"
+56299-00-4,CCRIS,1,-1,,CC1C(OC(=O)C)C2OC2C3=CC(=O)C4(CC13C)OC4(C)C=O,"LAFONT,J, ROMAND,A AND LAFONT,P, EFFECTS OF MYCOTOXINS ON BACTERIALGENETICS, MICROBIOL., ALIMENTS, NUTR. 1(3):251-258, 1983"
+121111-59-9,CCRIS,1,-1,,Cc1ccc(cc1)c2nc([nH]c2c3ccc(C)cc3)c4ccc(C)cc4C,"MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000"
+86674-49-9,CCRIS,1,-1,,Oc1cc(c2ccc3cccc4ccc1c2c34)[N+](=O)[O-],"CONSOLO,MC, ANDERS,M AND HOWARD,PC, MUTAGENICITY OF THE PHENOLICMICROSOMAL METABOLITES OF 3-NITROFLUORANTHENE AND 1-NITROPYRENE IN STRAINS OFSALMONELLA TYPHIMURIUM, MUTAT. RES. 210(2):263-269, 1989"
+7068-83-9,EPA3,1,-1,,CCCCN(C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+39093-14-6,CCRIS,0,-1,"DIOSPDIME",COc1cc(C)cc2C(=O)C(=CC(=O)c12)c3c(C)cc4C(=O)C=CC(=O)c4c3OC,"HAZRA,B, PAL,S, SHETTY,TK AND BHATTACHARYA,RK, AN INVESTIGATION ON THEMUTAGENIC ACTIVITY OF DIOSPYRIN AND ITS SEMISYNTHETIC DERIVATIVES, MED. SCI.RES. 23(7):449-450, 1995"
+98-01-1,EPA1,1,-1,"FURFURAL",O=Cc1occc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4245-77-6,CCRIS,1,-1,,CCN(N=O)C(=N)N[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+90301-92-1,CCRIS,0,-1,,Cl\C=C\c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"TARKPEA,M, HAGEN,I, CARLBERG,GE, KOLSAKER,P AND STORFLOR,H,MUTAGENICITY, ACUTE TOXICITY, AND BIOACCUMULATION POTENTIAL OF SIX CHLORINATEDSTYRENES, BULL. ENVIRON. CONTAM. TOXICOL. 35(4):525-530, 1985"
+609-19-8,VITIC,0,-1,,Oc1cc(Cl)c(Cl)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+23184-66-9,CCRIS,1,-1,,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
+2244-21-5,EPA1,0,-1,,ON1CN(Cl)CN(Cl)C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M509,EPA1,0,-1,,CCCC[C@@H](CC)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+55557-02-3,EPA1,1,-1,,COC(=O)C1=CCCN(C1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+36097-31-1,CCRIS,0,-1,,CN(CCO)C(=O)Nc1ccccc1,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
+640-15-3,EPA1,0,-1,,CCSCCSP(=S)(OC)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+71989-02-1,CCRIS,1,-1,,Cc1c2ccccc2cc3c4C=CC(=O)C(=O)c4ccc13,"FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3):55-72, 1995"
+13523-86-9,CCRIS,0,-1,"PINDOLOL",CC(C)NCC(O)COc1cccc2[nH]ccc12,"OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983"
+60657-25-2,CCRIS,1,-1,,OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O,"CHIU,PL AND YANG,SK, METABOLISM OF 7,8-DIHYDROBENZO[A]PYRENE BY RATLIVER MICROSOMAL ENZYMES AND MUTAGENICITY OF METABOLITES, CANCER RES. 46(10):5084-5094, 1986"
+10540-29-1,CCRIS,0,-1,,CC\C(=C(\c1ccccc1)/c2ccc(OCCN(C)C)cc2)\c3ccccc3,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y96"
+548-39-0,EPA1,1,-1,,O=C1C=Cc2cccc3cccc1c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+18774-85-1,EPA2,1,-1,,CCCCCCN(N=O)C(=O)N,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+97-63-2,VITIC,0,-1,,CCOC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+26780-96-1,VITIC,0,-1,,CC1C(C)(C)Nc2ccccc2C1(C)C3C(C)(C)Nc4ccccc4C3(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2687-40-3,CCRIS,1,-1,,CC(=O)Nc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
+57-47-6,CCRIS,0,-1,,CNC(=O)Oc1ccc2N(C)C3N(C)CCC3(C)c2c1,"ORNER,GA, SEBASTIAN,SE AND KORTE,DW, MUTAGENIC POTENTIAL OFPHYSOSTIGMINE FREE BASE IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITYTEST, LETTERMAN ARMY INSTITUTE OF RESEARCH, LAIR-IR-389:TOXICOLOGYSER-243, JULY1989"
+619-72-7,CCRIS,0,-1,,[O-][N+](=O)c1ccc(cc1)C#N,"SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986"
+768-52-5,EPA1,0,-1,,CC(C)Nc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+113698-23-0,EPA1,1,-1,,Cc1nc2C(=O)C(=CC(=O)c2c3[nH]c4ccccc4c13)N5CC5,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2466-76-4,EPA1,0,-1,"ACIMIDAZ1",CC(=O)n1ccnc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M573,EPA1,0,-1,,CC1(C)C[C@H](C[C@](C)(CN=C=O)C1)N=C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+147293-15-0,EPA1,1,-1,,Cn1c(N)nc2c3ccncc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5392-40-5,EPA3,0,-1,"CITRAL",CC(=CCC\C(=C/C=O)\C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+114899-77-3,EPA1,1,-1,,COc1cc2c(CCN[C@]23CSC4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+962-32-3,CCRIS,1,-1,,O1C2C1c3cc4ccccc4cc3c5ccccc25,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+199536-79-3,CCRIS,1,-1,,BrC(Br)C1=C(Br)C(=O)OC1,"LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENTS,CHEM. RES. TOXICOL.10(12):1427-1436, 1997"
+89925-00-8,CCRIS,1,-1,,CC1(CO1)C(=O)N,"HASHIMOTO,K AND TANII,H, MUTAGENICITY OF ACRYLAMIDE AND ITS ANALOGUESIN SALMONELLA TYPHIMURIUM, MUTAT. RES. 158(3):129-133, 1985"
+122-39-4,VITIC,0,-1,"DIPHENYLA",N(c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+105708-80-3,EPA1,1,-1,,OCc1c2ccccc2cc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+67151-57-9,EPA1,0,-1,,Cc1ccc(cc1N=[N+]([O-])c2cc(ccc2C)[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M132,EPA1,1,-1,,C[C@@H]1CNC(=O)N1c2ncc(s2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M571,EPA1,0,-1,,CCCC[C@@H](CC)COP(=O)(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+105-11-3,VITIC,1,-1,,ONc1ccc(cc1)N=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+51489-62-4,CCRIS,1,-1,,Clc1ccc(Oc2ccc(NC=O)cc2)cc1,"MIYAUCHI,M, ENDOH,Y AND UEMATSU,T, MUTAGENIC ACTIVITY OF THE AMIDODERIVATIVES AND THEIR HYDROXAMIC ACIDS OF NITROBIPHENYL ETHERS, BULL. ENVIRON.CONTAM. TOXICOL. 55(3):446-452, 1995"
+125974-08-5,CCRIS,1,-1,,OC1OC(=O)C(=C1CCl)Cl,"LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENTS,CHEM. RES. TOXICOL.10(12):1427-1436, 1997"
+82-62-2,VITIC,0,-1,,Oc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+550-60-7,CCRIS,1,-1,,Oc1ccc2ccccc2c1[N+](=O)[O-],"SUZUKI,J, WATANABE,T AND SUZUKI,S, FORMATION OF MUTAGENS BYPHOTOCHEMICAL REACTION OF 2-NAPHTHOL IN AQUEOUS NITRITE SOLUTION, CHEM. PHARM.BULL. 36(6): 2204-2211, 1988"
+56-38-2,EPA2,0,-1,"PARATHION",CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+79642-27-6,CCRIS,1,-1,,Nc1[nH]ccc2nc3ccccc3c12,"LIN,JK, WU,SS AND CHEN,JT, MUTAGENICITIES OF NITROSATED CARBOLINEDERIVATIVES, PROC. NATL. SCI. COUNC., REPUB. CHINA, PART B: LIFE SCI.10(4):280-286, 1986"
+64091-91-4,EPA1,1,-1,,CN(CCCC(=O)c1cccnc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+609-15-4,CCRIS,0,-1,"A-21960",CCOC(=O)C(Cl)C(=O)C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y95"
+129812-26-6,CCRIS,1,-1,,CC1=CC(=O)Oc2ccc3OC4(C)OOC4(C)c3c12,"ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. (12):1227-1236,1990"
+538-75-0,VITIC,0,-1,"DCCD",C1CCC(CC1)N=C=NC2CCCCC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+473-55-2,VITIC,0,-1,,CC1CCC2CC1C2(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+132934-48-6,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c1ncc3cnc4ccccc4c23,"UPTON,M AND UPTON,C, NOVEL NITRATED DERIVATIVES OF5,8-DIAZABENZO[C]-PHENANTHRENE AND 9,14-DIAZADIBENZ[A,E]ACEPHENANTHRYLENE:NEWCLASSES OF POTENT MUTAGENIC COMPOUNDS, MUTAGENESIS 14(6):587-593,1999"
+91-53-2,VITIC,0,-1,"ETHOXYQUI",CCOc1ccc2NC(C)(C)C=C(C)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+42373-04-6,EPA1,1,-1,,C[n+]1ccsc1N=Nc2c(c3ccccc3)n(C)c4ccccc24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50-33-9,VITIC,0,-1,"AMINOPPHE,CLOFEZONE,PHENYLBUT,PHBUTDIET,PHENYBUGE,PHENYLBUP,PHENYLBQU,PHEBUTHIA",CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+34237-98-4,EPA1,1,-1,,Nc1ccc(cc1Br)c2ccc(N)c(Br)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+15687-27-1,CCRIS,0,-1,"IBUPROFEN,IBUPROFAL,DR9603131,IBUPRGUAI,IBUPROLYS,IBUPROMEG,IBUPROFNA,IBUPROFZN",CC(C)Cc1ccc(cc1)C(C)C(=O)O,"OLDHAM,JW, PRESTON,RF AND PAULSON,JD, MUTAGENICITY TESTING OF SELECTEDANALGESICS IN AMES SALMONELLA STRAINS, J. APPL. TOXICOL. 6(4):237-243,1986"
+16354-55-5,EPA1,0,-1,,CCc1c2ccccc2c(C)c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1836-75-5,EPA2,1,-1,"NITROFEN",[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+51-43-4,CCRIS,0,-1,"RACEPINEP,RACEPIHCL",CNCC(O)c1ccc(O)c(O)c1,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,SALMONELLA MUTAGENICITY TESTS: III. RESULTS FROM THE TESTING OF 255 CHEMICALS,ENVIRON. MOL. MUTAGEN. 9(SUPPL.9):1-110, 1987"
+109-08-0,EPA1,0,-1,,Cc1cnccn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+61695-73-6,EPA3,1,-1,,C1O[C@@H]1c2c3ccccc3cc4ccccc24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+230-27-3,EPA1,1,-1,,c1ccc2c(c1)ccc3cccnc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+135-88-6,VITIC,0,-1,"NEOZONED",N(c1ccccc1)c2ccc3ccccc3c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+58329-89-8,CCRIS,0,-1,,Cc1ccc(cc1)N=Nc2ccc(cc2)N(CCO)CCO,"SHAHIN,MM, EVALUATION OF THE MUTAGENICITY OF AZO DYES IN SALMONELLATYPHIMURIUM: A STUDY OF STRUCTURE-ACTIVITY RELATIONSHIPS, MUTAGENESIS 4(2):115-125, 1989"
+106807-80-1,EPA1,1,-1,,CNC(=O)N(O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+50-27-1,CCRIS,0,1,,CC12CCC3C(CCc4cc(O)ccc34)C1CC(O)C2O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y96"
+994-05-8,VITIC,0,-1,,CCC(C)(C)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1576-87-0,EPA1,1,-1,,CC\C=C\C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+589-18-4,VITIC,0,-1,,Cc1ccc(CO)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+131229-62-4,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc(Cl)cc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+155603-50-2,CCRIS,0,-1,,CCCCC(CC)COC(=O)c1ccc(cc1)C(=O)O,"BARBER,ED, GENETIC TOXICOLOGY TESTING OFDI(2-ETHYLHEXYL)TEREPHTHALATE, ENVIRON. MOL. MUTAGEN. 23(3):228-233,1994"
+NOCAS_M305,EPA1,1,-1,,CO[C@@H]1C[C@](C)(O)Cc2cc3C(=O)c4c5O[C@@H]6O[C@@](C)([C@H](O)[C@H]([C@H]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+121-32-4,VITIC,0,-1,"ETHYLVANI",CCOc1cc(C=O)ccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+62902-12-9,CCRIS,0,-1,,CNc1ccc(cc1)C(=C2C=CC(=NC)C=C2)c3ccc(cc3)N(C)C,"AIDOO,A, GAO,N, NEFT,RE, SCHOL,HM, HASS,BS, MINOR,TY AND HEFLICH,RH,EVALUATION OF THE GENOTOXICITY OF GENTIAN VIOLET IN BACTERIAL AND MAMMALIAN CELLSYSTEMS, TERATOG., CARCINOG., MUTAGEN. 10(6):449-462, 1990"
+103554-58-1,CCRIS,1,-1,,CN(C)CCNC(=O)c1cccc2c(O)c3ccccc3nc12,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
+42579-28-2,EPA2,1,-1,,O=NN1CC(=O)NC1=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+95152-79-7,CCRIS,1,-1,,Cc1cn2c(c(nc2s1)c3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-],"HRELIA,P, PAOLINI,M, BIAGI,GL AND CANTELLI-FORTI,G, THE DIRECT-ACTINGMUTAGENICITY OF NITROIMIDAZO[2,1-B]THIAZOLES IN SALMONELLA TYPHIMURIUM,TERATOG., CARCINOG., MUTAGEN. 6(6):511-519, 1986"
+124-04-9,VITIC,0,-1,"ADIPATEBI,ADIPATELI,ADIPATPOT,ADIPATE,PIPERAZAD",OC(=O)CCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+57-06-7,EPA1,1,-1,"ALLYLISOT",C=CCN=C=S,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+518-28-5,CCRIS,0,-1,,COc1cc(cc(OC)c1OC)C2C3C(COC3=O)C(O)c4cc5OCOc5cc24,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y86"
+106-65-0,VITIC,0,-1,"MESUCCINA",COC(=O)CCC(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+959-23-9,CCRIS,0,-1,,COc1ccc(cc1)C(=O)\C=C\c2ccccc2,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+28911-01-5,EPA1,0,-1,"TRIAZOLAM",Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+149127-56-0,CCRIS,1,-1,,CN=NC(C)(C)OO,"MOCHIZUKI,M, MICHIHIRO,K, SHIOMI,K, ITOH,K, TANGE,Y AND HIZATATE,S,AUTOOXIDATION OF ALKYLHYDRAZONES AND MUTAGENICITY OF THE RESULTINGHYDROPEROXIDES, BIOL. PHARM. BULL. 16(1):96-98, 1993"
+93-68-5,EPA1,0,-1,,CC(=O)CC(=O)Nc1ccccc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+155506-70-0,CCRIS,0,-1,,CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC2COC3(CCCC3)O2)C1c4cccc(Cl)c4,"MUCKOVA,M AND LAZOVA,J, EVALUATION OF VULM 993 MUTAGENICITY IN VITRO,FARM. OBZ. 66(6-7):177-181, 1997"
+158470-95-2,CCRIS,1,-1,,CC1C2C(=Nc3ccc(C)cc23)N(C)c4ccc(C)cc14,"RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994"
+139953-98-3,CCRIS,1,-1,,CC\C=C\C=C\C=C\C=C\C=C\OCC(O)c1ccccc1,"VERTEGAAL,LBJ, VOOGD,CE, MOHN,GR AND VAN DER GEN,A, FURTHER STUDIES ONTHE MUTAGENIC ACTIVITY OF FECAPENTAENE-12 ANALOGS AND CONCLUSIONS ABOUT THEIRMOLECULAR MODE OF ACTION, MUTAT. RES. 281(2):93-98, 1992"
+77-90-7,EPA1,0,-1,"TRIBUACCI",CCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)C)C(=O)OCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+389104-62-5,CCRIS,0,-1,,CC(C)c1cc(cc(C(C)C)c1N)c2ccccc2,"GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTAT. RES. 498(1-2):19-37,2001"
+142022-84-2,EPA1,1,-1,,O=S1(=O)c2cccc3ccc4c5ccccc5cc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+220168-47-8,CCRIS,1,-1,,O=Cc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
+108893-58-9,CCRIS,1,-1,,CC1(C)CC2=C(C=O)C3(CC3(C)C(O)C2(O)C1)C=O,"ANKE,H, STERNER,O AND STEGLICH,W, STRUCTURE-ACTIVITY RELATIONSHIPS FORUNSATURATED DIALDEHYDES. 3. MUTAGENIC, ANTIMICROBIAL, CYTOTOXIC, AND PHYTOTOXICACTIVITIES OF MERULIDIAL DERIVATIVES, J. ANTIBIOT. 42(5):738-744,1989"
+585-79-5,EPA1,1,-1,,[O-][N+](=O)c1cccc(Br)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+155144-64-2,CCRIS,1,-1,"RO-473359",Cc1cc(cc(C)n1)c2cc3N(C4CC4)C5=CC(=O)N(O)C(=O)N5c3cc2F,"ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC"
+166546-23-2,CCRIS,0,-1,,CN1CCN(CC1)c2ccc3[nH]c(CCCCCCc4ccc5[nH]c(nc5c4)c6ccc(cc6)N(CCCl)CCCl)nc3c2,"FERGUSON,LR AND DENNY,WA, MICROBIAL MUTAGENIC EFFECTS OF THE DNA MINORGROOVE BINDER PIBENZIMOL (HOECHST 33258) AND A SERIES OF MUSTARD ANALOGS, MUTAT.RES. 329(1):19-27, 1995"
+157730-37-5,EPA1,0,-1,,Cn1c(N)nc2nc3cccnc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+25990-37-8,CCRIS,0,-1,,COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C[C@H](C(=C23)C)c4cocc4)[C@@H]5OC(=O)[C@]6(C)C=CC(=O)[C@@]1(C)C56,"UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984"
+52315-07-8,CCRIS,0,-1,"CYPERMETH",CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,"SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985"
+94339-55-6,CCRIS,1,-1,,OC1CC=Cc2c1cc3ccc4cccc5ccc2c3c45,"CHIU,PL AND YANG,SK, METABOLISM OF 7,8-DIHYDROBENZO[A]PYRENE BY RATLIVER MICROSOMAL ENZYMES AND MUTAGENICITY OF METABOLITES, CANCER RES. 46(10):5084-5094, 1986"
+51410-44-7,EPA2,0,-1,,COc1ccc(cc1)C(O)C=C,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+73391-96-5,CCRIS,0,-1,,CN(Cc1ccccc1)C(=O)CBr,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+580-16-5,EPA1,0,-1,"DR0003887",Oc1ccc2ncccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+75-15-0,VITIC,0,-1,"CS2",S=C=S,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2031-67-6,CCRIS,0,-1,,CCO[Si](C)(OCC)OCC,"ISQUITH,A, MATHESON,D AND SLESINSKI,R, GENOTOXICITY STUDIES ONSELECTED ORGANOSILICON COMPOUNDS. IN VITRO ASSAYS, FOOD CHEM. TOXICOL.26(3):255-261, 1988"
+78281-06-8,EPA1,1,-1,,ON(C=O)c1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+480-85-3,CCRIS,0,-1,"RETRONECI",OCC1=CCN2CC[C@@H](O)[C@@H]12,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
+143603-72-9,CCRIS,1,-1,,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3ccc(cc3)[N+](=O)[O-],"LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICOL. 10(3):151-154,1993"
+111955-24-9,CCRIS,0,-1,,CC(=O)OC1COC(Nc2ccc(cc2)C(=O)O)C(OC(=O)C)C1OC(=O)C,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
+759-73-9,VITIC,1,-1,"ETHYLNITR",CCN(N=O)C(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+188970-77-6,CCRIS,1,-1,,[O-][N+](=O)c1cc2[nH]c3cc(c4ccccc4c3c2c5ccccc15)[N+](=O)[O-],"XUE,W, LADOW,K AND WARSHAWSKY,D, SYNTHESIS, CHARACTERIZATION, ANDMUTAGENICITY OF NITRATED 7H-DIBENZO[C,G]CARBAZOLE AND ITS PHENOLIC DERIVATIVES,CHEM. RES. TOXICOL. 10(4):432-438, 1997"
+13911-90-5,CCRIS,1,-1,,Cc1cccc2nc3c(ccc4ccccc34)cc12,"TANAKA,M, CSURI,K, MOLNAR,J AND MOTOHASHI,N, DIVERSE MUTAGENICITY OFMETHYLBENZ[C]ACRIDINES IN THE DIRECT AMES' SALMONELLA MUTAGENICITY ASSAY,ANTICANCER RES. 16(5A):2837-2842, 1996"
+55400-87-8,CCRIS,1,-1,,O1C2C1c3cc4c(cc3c5ccccc25)C6OC6c7ccccc47,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+464-10-8,EPA1,1,-1,,[O-][N+](=O)C(Br)(Br)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+68498-25-9,CCRIS,0,-1,,OCC1OC(CC1O)n2cnc3c2ncn4ccnc34,"NEGISHI,K, OOHARA,K, URUSHIDANI,H, OHARA,Y AND HAYATSU,H, EVALUATIONOF THE MUTAGENICITY OF 1,N6-ETHENOADENINE- AND 3,N4-ETHENOCYTOSINE-NUCLEOSIDESIN SALMONELLA TYPHIMURIUM, IN: SINGER,B AND BARTSCH,H (EDS.), IARC SCIENTIFICPUBLICATIONS NO. 70, THE ROLE OF CYCLIC NUCLEIC ACID ADDUCTS IN CARCINOGENESISAND MUTAGENESIS, INTERNATIONAL AGENCY FOR RESEARCH ON CANCER, LYON, FRANCE,1986, PP. 293-297"
+109-16-0,EPA1,0,-1,,CC(=C)C(=O)OCCOCCOCCOC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+82617-23-0,CCRIS,1,-1,,NC(=O)OC1CO1,"PARK,KK, SURH,YJ, STEWART,BC AND MILLER,JA,SYNTHESIS AND PROPERTIES OFVINYL CARBAMATE EPOXIDE, A POSSIBLE ULTIMATE ELECTROPHILIC AND CARCINOGENICMETABOLITE OF VINYL CARBAMATE AND ETHYL CARBAMATE, BIOCHEM. BIOPHYS. RES.COMMUN. 169(3):1094-1098, 1990"
+158729-23-8,CCRIS,0,-1,,Clc1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+551-92-8,CCRIS,1,-1,"DIMETRIDA,DIMETRIME",Cc1ncc([N+](=O)[O-])n1C,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+17026-81-2,VITIC,1,-1,,CCOc1ccc(NC(=O)C)cc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+103-83-3,EPA1,0,-1,"DR0029640",CN(C)Cc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+518-75-2,EPA1,0,-1,,C[C@H]1OC=C2C(=C(C(=O)O)C(=O)C(=C2[C@@H]1C)C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M441,EPA1,0,-1,,CCCCCCCCCC\C=C\[C@H]1CC(=O)OC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+27032-78-6,EPA1,1,-1,,O=C1NCNC(=O)N1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+60-57-1,EPA1,0,-1,,ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@H]([C@H]5O[C@@H]45)[C@@H]3[C@]1(Cl)C2(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+161697-00-3,EPA1,1,-1,,CNc1ccc2nc(C)c(C)nc2c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111205-70-0,CCRIS,0,-1,,COC(=O)c1oc(NO)c(c2ccccc2)c1c3ccccc3,"SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991"
+143924-52-1,CCRIS,1,-1,,OC1c2cccc3ccc4c5ccccc5cc1c4c23,"GLATT,H, HENSCHLER,R, FRANK,H, SEIDEL,A, YANG,C, ABU-SHQARA,E ANDHARVEY,RG, SULFOTRANSFERASE-MEDIATED MUTAGENICITY OF 1-HYDROXYMETHYLPYRENE AND4H- CYCLOPENTA[DEF]CHRYSEN-4-OL AND ITS ENHANCEMENT BY CHLORIDE ANIONS,CARCINOGENESIS 14(4):599-602, 1993"
+122587-23-9,CCRIS,0,-1,,COC(=O)c1oc(N)c(Cl)c1Cl,"HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995"
+67902-33-4,CCRIS,0,-1,,C1CC2=CC3OC3C=C(C1)O2,"STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE AND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996"
+97869-39-1,CCRIS,0,-1,,CC[N+](=NC)[O-],"LIJINSKY,W, ANDREWS,AW, ELESPURU,RK AND FARRELLY,JG, LACK OF GENETICAND IN VITRO METABOLIC ACTIVITY OF POTENTLY CARCINOGENIC AZOXYALKANES, MUTAT.RES. 157(1):23-27, 1985"
+97534-21-9,EPA1,0,-1,,O=C(Nc1ccccc1)C2C(=O)NC(=S)NC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+99346-51-7,CCRIS,0,-1,,CCCNc1c(C(=O)O)c(Cl)ccc1[N+](=O)[O-],"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
+217-59-4,EPA1,1,-1,,c1ccc2c3ccccc3c4ccccc4c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+74014-51-0,CCRIS,0,-1,,CCCC(=O)OC1C(C)OC(CC1(C)OC(=O)CC)OC2C(C)OC(OC3C(CC=O)CC(C)C(O)\C=C/C=C\CC(C)OC(=O)CC(O)C3OC)C(O)C2N(C)C,"SONO,A, OYAIDE,K, KOBAYASHI,Y AND YAMAMOTO,H, MUTAGENICITY TESTS ONTMS-19-Q,CHEMOTHERAPHY (TOKYO) 32(SUPPL. 6):222-227, 1984"
+98451-51-5,CCRIS,0,-1,,Nc1cccc(c1CO)[N+](=O)[O-],"SAYAMA,M, MORI,M, SHIROKAWA,T, INOUE,M, MIYAHARA,T AND KOZUKA,H,MUTAGENICITY OF 2,6-DINITROTOLUENE AND ITS METABOLITES, AND THEIR RELATEDCOMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 226(3):181-184, 1989"
+66-56-8,CCRIS,1,-1,,Oc1cccc(c1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+111-44-4,EPA2,1,-1,,ClCCOCCCl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+64201-68-9,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)c2csc(NC=O)n2,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+2381-40-0,EPA1,1,-1,,Cc1ccc2c(C)c3ccc4ccccc4c3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+24246-00-2,CCRIS,1,-1,,[O-][N+](=O)c1cccc2csnc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
+616-69-3,CCRIS,0,-1,,Cc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+78-89-7,CCRIS,1,-1,,CC(Cl)CO,"ROSENKRANZ,HS, WLODKOWSKI,TJ AND BODINE,SR,CHLOROPROPANOL, A MUTAGENICRESIDUE RESULTING FROM PROPYLENE OXIDE STERILIZATION, MUTAT. RES. 30(2):303-304,1975"
+111467-88-0,CCRIS,1,-1,,CC\C=C\C=C\C=C\C=C\C=C\OC,"PETERS,JH, RICCIO,ES, STEWART,KR AND REIST,EJ, MUTAGENIC ACTIVITIES OFFECAPENTAENE DERIVATIVES"
+91540-29-3,CCRIS,1,-1,,CCCCCN1C2C1c3ccccc3c4ccccc24,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
+61734-89-2,EPA3,1,-1,,CCCCN(CCC(=O)C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+40568-90-9,EPA1,1,-1,,Cc1ccc2ccc3cc4ccccc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+114656-95-0,EPA1,1,-1,,COC1=CC(=O)c2[nH]c(C)c3c4ccccc4nc3c2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+102859-52-9,CCRIS,1,-1,,[O-][N+](=O)C1=Cc2ccc3ccc4cccc5cc1c2c3c45,"GOLDRING,JM, BALL,LM, SANGAIAH,R AND GOLD,A, MUTAGENIC ACTIVITY OFNITRO-SUBSTITUTED CYCLOPENTA-FUSED POLYCYCLIC AROMATIC HYDROCARBONS TOWARDSSALMONELLA TYPHIMURIUM, MUTAT. RES. 187(2):67-77, 1987"
+158729-32-9,CCRIS,0,-1,,ONS(=O)(=O)c1cccc2cccnc12,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+55256-55-8,EPA1,1,-1,,COc1c2[C@@H]3C=CO[C@H]3Oc2cc4Oc5c(CCC(C)(C)O)ccc(O)c5C(=O)c14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1758-68-5,EPA1,1,-1,,Nc1ccc2C(=O)c3ccccc3C(=O)c2c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7247-89-4,EPA3,1,-1,,C[C@@H]1CCCCN1N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+50-65-7,EPA1,1,-1,"NICLOSAMI,NICLOSAMO,NICLOSAPI",Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+39007-51-7,CCRIS,0,-1,,OCC1OC(C(O)C1O)n2cnc3c2ncn4ccnc34,"NEGISHI,K, OOHARA,K, URUSHIDANI,H, OHARA,Y AND HAYATSU,H, EVALUATIONOF THE MUTAGENICITY OF 1,N6-ETHENOADENINE- AND 3,N4-ETHENOCYTOSINE-NUCLEOSIDESIN SALMONELLA TYPHIMURIUM, IN: SINGER,B AND BARTSCH,H (EDS.), IARC SCIENTIFICPUBLICATIONS NO. 70, THE ROLE OF CYCLIC NUCLEIC ACID ADDUCTS IN CARCINOGENESISAND MUTAGENESIS, INTERNATIONAL AGENCY FOR RESEARCH ON CANCER, LYON, FRANCE,1986, PP. 293-297"
+95860-07-4,EPA1,0,-1,,Cc1ccc(cc1NO)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+29385-43-1,CCRIS,0,-1,,Cc1cccc2[nH]nnc12,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS: IV. RESULTS FROM THE TESTING OF 300 CHEMICALS, ENVIRON. MOL.MUTAGEN. 11(SUPPL.12):1-158, 1988"
+85060-01-1,CCRIS,0,-1,,CC(O)C(C)[N+](=O)[O-],"CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSAY, MUTAT. RES.261(3):197-207, 1991"
+108-22-5,EPA1,0,-1,,CC(=C)OC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+103878-84-8,CCRIS,0,-1,"RO-196327",NCCNC(=O)c1ccc(Cl)cn1,"GOCKE,E, STROBEL,R, SHINDOH,H AND HORII,I, MUTAGENICITY STUDIES OFLAZABEMIDE, YAKURI TO CHIRYO 22(SUPPL. 11):S2825-S2847, 1994"
+64-75-5,EPA1,0,-1,,CN(C)[C@H]1[C@H]2C[C@H]3C(=C(O)[C@]2(O)C(=C(C(=O)N)C1=O)O)C(=O)c4c(O)cccc4[C@@]3(C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+211-91-6,EPA1,1,-1,,C1=Cc2c3c1cccc3cc4ccc5ccccc5c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+28322-02-3,VITIC,1,-1,,CC(=O)Nc1cccc2Cc3ccccc3c12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+36059-21-9,VITIC,0,-1,,Cc1c(C)c(Br)c(Br)c(Br)c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+109143-18-2,CCRIS,1,-1,,COc1ccc(N(CCCl)CCCl)c2oc(cc12)[N+](=O)[O-],"CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES.280(1):9-15, 1992"
+172374-57-1,CCRIS,1,-1,,CC(=O)Nc1ccc(Oc2ccc(NO)cc2)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
+19200-30-7,CCRIS,0,-1,,CCN(CC)C(=S)SC1OC(CO)C(O)C(O)C1O,"LEE,BH, RYU,EK, LEE,S, KIM,KR, SHIM,SK, PARK,J AND RYU,JC,MUTAGENICITY STUDY OF DISULFIRAM DERIVATIVES IN SHORT TERM TESTS,KOREAN J.TOXICOL. 10(2):351-358, 1994"
+31335-69-0,EPA1,0,-1,,ON(C=O)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1191-41-9,EPA3,1,-1,"ETLINOLEN",CCOC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+22316-47-8,EPA1,0,-1,"CLOBAZAM",CN1C(=O)CC(=O)N(c2ccccc2)c3cc(Cl)ccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+57781-14-3,EPA1,0,1,,CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)Br)OC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+868-77-9,EPA1,0,-1,"HOETMETHA,DR9510529",CC(=C)C(=O)OCCO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+86247-86-1,CCRIS,0,-1,"DENITRONI",CC(C)NCC(O)COc1cccc2CC(O)COc12,"HATTORI,Y, NAGOYA,T, KOSHI,T AND ODA,T, MUTAGENICITY TESTS OFNIPRADILOL (K-351), OYO YAKURI 30(2):293-298, 1985"
+7481-89-2,EPA3,1,-1,,NC1=NC(=O)N(C=C1)[C@@H]2CC[C@H](CO)O2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+22868-29-7,CCRIS,0,-1,,Clc1cccc(c1)c2oc3ccccc3n2,"UCUCU,U, ISIKDAG,I, GUENDOGDU,N AND MERCANGOZ,A, SYNTHESIS OF SOME2-ARYL-BENZOXAZOLE DERIVATIVES AND INVESTIGATION OF THEIR MUTAGENICITY, J. FAC.PHARM. GAZI UNIV. 12(2):165-172, 1995"
+591-27-5,VITIC,1,-1,"AMINOPHEM",Nc1cccc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+515-46-8,CCRIS,1,-1,,CCOS(=O)(=O)c1ccccc1,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
+6471-49-4,EPA2,1,-1,,COc1ccc(cc1N=Nc2c(O)c(cc3ccccc23)C(=O)Nc4cccc(c4)[N+](=O)[O-])[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+163275-59-0,CCRIS,1,-1,,Fc1cc2cccnc2c3ccccc13,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
+NOCAS_M5,EPA1,1,-1,,N\N=C\1/N=NC=C2C=CC=C[C@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+88-88-0,VITIC,1,-1,,[O-][N+](=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+78-78-4,VITIC,0,-1,,CCC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+120143-20-6,CCRIS,1,-1,,NC(CCN=[N+]=[N-])C(=O)O,"MANGOLD,JB, MISCHKE,MR AND LAVELLE,JM, AZIDOALANINE MUTAGENICITY INSALMONELLA: EFFECT OF HOMOLOGATION AND ALPHA-METHYL SUBSTITUTION, MUTAT. RES.216(1):27-33, 1989"
+53956-04-0,CCRIS,0,-1,,CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(=O)O)OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(=O)O)C(=O)O,"PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991"
+162022-88-0,CCRIS,1,-1,,NNc1nncc2cnccc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
+99-65-0,VITIC,1,-1,,[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+82-45-1,VITIC,1,-1,,Nc1cccc2C(=O)c3ccccc3C(=O)c12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+106532-76-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccccc3[N+](=O)[O-])\c2c1)C(=O)c4ccccc4[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
+21466-07-9,EPA1,0,-1,"BROMOPHEN",Oc1c(Br)cc(Br)cc1c2cc(Br)cc(Br)c2OP(=O)(O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51787-42-9,EPA1,1,-1,,Cc1cc(C)c2nc3c(ccc4ccccc34)c(C)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+NOCAS_M512,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)C(=C(c1ccccc1)c2ccccc2)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+59405-70-8,CCRIS,1,-1,,COc1ccc(cn1)N=Nc2ccc(cc2)N(C)C,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
+23702-49-0,EPA1,0,-1,,O=C1Oc2cccc3ccc4cccc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2150-55-2,EPA3,0,-1,,NC1=N[C@@H](CS1)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+709-49-9,CCRIS,1,-1,,[O-][N+](=O)c1ccc(I)c(c1)[N+](=O)[O-],"GUPTA,RL, SAINI,BHK AND JUNEJA,TR, NITROREDUCTASE INDEPENDENTMUTAGENICITY OF 1-HALOGENATED-2,4-DINITROBENZENES, MUTAT. RES. 381(1):41-47,1997"
+115689-52-6,CCRIS,1,-1,,Nc1nc2c(CCc3ncccc23)s1,"KROPKO,ML, JAEN,JC, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,CHEMICAL PURITY AND MUTAGENICITY: CASE STUDY OF A DRUG IN DEVELOPMENT, MUTAT.RES. 281(4):233-238, 1992"
+2835-97-4,EPA1,0,-1,,Cc1cccc(O)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+92758-43-5,EPA1,1,-1,,Nc1ccc2ccc3cc4ccccc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+142741-09-1,CCRIS,1,-1,,[O-][N+](=O)c1cc(c2[nH]c3cnc(cc3c2c1)[N+](=O)[O-])[N+](=O)[O-],"SALVI,NA, CHOUGHULEY,ASU, SHETTY,TK AND BHATTACHARYA,RK,NITROPYRIDOINDOLES. FORMATION, CHARACTERIZATION AND MUTAGENICITY, TOXICOL.ENVIRON. CHEM. 34(2-4): 123-131, 1992"
+112-27-6,VITIC,1,-1,"TRIETHGLY",OCCOCCOCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1806-54-8,VITIC,0,-1,,CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+119-06-2,VITIC,0,-1,,CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+142-78-9,VITIC,0,-1,,CCCCCCCCCCCC(=O)NCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+514-10-3,CCRIS,0,-1,,CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(=O)O)C2CC1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
+63104-32-5,EPA1,1,-1,,Cc1cccc2cc3ccc4cccc5ccc(c12)c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+621-90-9,EPA1,1,-1,,CNc1ccc(cc1)N=Nc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+155379-83-2,CCRIS,1,-1,,Cc1cc(N)c(C)c(c1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
+150-68-5,VITIC,0,-1,"MONURON",CN(C)C(=O)Nc1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M329,EPA1,0,-1,"ISOSORBDI",[O-][N+](=O)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+87679-37-6,CCRIS,0,-1,,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O,"ARUGA,F, NAGASAWA,Y, TANAKA,R AND ISHIHARA,R, REVERSE MUTATION TEST OFTRANDOLAPRIL (RU44570) WITH BACTERIA, J. TOXICOL. SCI. 18(SUPPL. 1):177-181,1993"
+72-54-8,VITIC,0,-1,"DDD",ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M431,EPA1,0,-1,,C(C(C1CCCCC1)C2CCCCC2)[C@H]3CCCCN3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+15743-13-2,EPA1,0,-1,,ClC1=C(Cl)C(=O)C(Cl)(Cl)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+103124-60-3,CCRIS,0,-1,,CCOC(=O)C(=NNc1ccc(cc1Cl)c2ccc(NN=C(C(=O)OCC)C(=O)OCC)c(Cl)c2)C(=O)OCC,"DE FRANCE,BF, CARTER,MH AND JOSEPHY,PD, COMPARATIVE METABOLISM ANDMUTAGENICITY OF AZO AND HYDRAZONE DYES IN THE AMES TEST, FOOD CHEM. TOXICOL.24(2):165-169, 1986"
+838-95-9,CCRIS,1,-1,,CN(C)c1ccc(\C=C\c2ccccc2)cc1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
+118430-74-3,VITIC,1,-1,,Cn1nc(cc1N)C2CC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7085-19-0,EPA1,0,-1,,C[C@@H](Oc1ccc(Cl)cc1C)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+54897-62-0,CCRIS,1,-1,,CCN(CCCCO)N=O,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
+968-81-0,VITIC,0,-1,"ACETOHEXA",CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+NOCAS_M203,EPA1,1,-1,,[O-][N+](=O)c1ccc2[C@H]3O[C@H]3c4cccc5c6ccccc6c1c2c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7085-85-0,VITIC,0,-1,"POLYETCYA",CCOC(=O)C(=C)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+33389-36-5,CCRIS,1,-1,,OCCNc1nc(nc2ccccc12)c3ccc(s3)[N+](=O)[O-],"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
+60259-80-5,CCRIS,1,-1,,Cc1ccc(NN=NCc2ccc(cc2)[N+](=O)[O-])cc1,"AZUMA,S, KISHINO,S, KATAYAMA,S, AKAHORI,Y AND MATSUSHITA,H,MUTAGENICITY OF 12 HPLC LABELING REAGENTS FOR ANALYZING CARBOXYL COMPOUNDS,KANKYO KAGAKU 7(2):249-255, 1997"
+693-13-0,VITIC,0,-1,,CC(C)N=C=NC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7570-36-7,EPA1,1,-1,,Nc1ccc(\C=C\c2ccc(Cl)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+90-30-2,VITIC,0,-1,,N(c1ccccc1)c2cccc3ccccc23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+24316-91-4,EPA3,1,-1,,NC(=O)c1[nH]cnc1[N+]#N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+2461-42-9,CCRIS,1,-1,,C(Oc1cccc2ccccc12)C3CO3,"ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988"
+99007-32-6,CCRIS,0,-1,,Cc1ccc(cc1S(=O)(=O)O)N=Nc2c(O)ccc3ccccc23,"MIYAGOSHI,M, HAYAKAWA,Y, NAGATA,M AND NAGAYAMA,T, ANALYSIS OF THESUBSIDIARY DYES OF LITHOL RUBINE B AND THEIR MUTAGENICITIES, EISEI KAGAKU36(2):133-138, 1990"
+102234-07-1,EPA1,1,-1,,O=C1NC2(CCCCC2)C(=O)N1CCN3CC3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+119239-63-3,CCRIS,0,-1,,OC1C2OC2c3c(ccc4ncccc34)C1O,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
+NOCAS_M210,EPA1,1,-1,,OC[C@H](O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+18296-44-1,EPA1,1,-1,"VALTRATE",CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)C)C2=C[C@H](OC(=O)CC(C)C)[C@]3(CO3)[C@@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+13608-87-2,VITIC,1,-1,,CC(=O)c1ccc(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+1622-57-7,EPA1,1,-1,,Cn1c(N)nc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+26676-89-1,CCRIS,0,-1,,OC1COC2(O)C1OC(=O)C2(O)Cc3c[nH]c4ccccc34,"MUSK,SRR, PREOBRAZHENSKAYA,MN, BELITSKY,GA, KOROLEV,AM, LYTCHEVA,TA,KHITROVO, IA AND JOHNSON,IT, THE CLASTOGENIC AND MUTAGENIC EFFECTS OF ASCORBIGENAND 1'-METHYLASCORBIGEN, MUTAT. RES. 323(1-2):69-74, 1994"
+201-06-9,EPA1,1,-1,,C1=Cc2cc3ccccc3c4cccc1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+120-57-0,VITIC,0,-1,"PIPERONAL",O=Cc1ccc2OCOc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+23740-25-2,EPA1,1,-1,"LANUGINOS",COc1ccc2c(c1)C(=O)c3nccc4cc5OCOc5c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+59405-62-8,CCRIS,0,-1,,CN(C)c1ccc(N=Nc2cccnc2)c(NC(=O)C)c1,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
+1172-18-5,VITIC,0,-1,"FLURAZEPA,FAZEPAHCL",CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+17696-11-6,VITIC,1,-1,,OC(=O)CCCCCCCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+448-97-5,EPA1,1,-1,,Nc1ccc(cc1F)c2ccc(N)c(F)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+133-18-6,VITIC,0,-1,,Nc1ccccc1C(=O)OCCc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+17418-58-5,VITIC,1,-1,,Nc1c(Oc2ccccc2)cc(O)c3C(=O)c4ccccc4C(=O)c13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3118-97-6,EPA1,1,-1,"SUDAN-2",Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+21247-98-3,EPA1,1,-1,,OCc1c2ccccc2c3ccc4cccc5ccc1c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98601-00-4,CCRIS,1,-1,,Cc1cc2ccccc2c3cc4C=CC(O)C(O)c4cc13,"MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985"
+4559-64-2,EPA1,1,-1,,Nc1cc2nc3ccc(Cl)cc3nc2cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+14047-09-7,CCRIS,0,-1,,Clc1ccc(cc1Cl)N=Nc2ccc(Cl)c(Cl)c2,"MCMILLAN,DC, SHADDOCK,JG, HEFLICH,RH, CASCIANO,DA AND HINSON,JA,EVALUATION OF PROPANIL AND ITS N-OXIDIZED DERIVATIVES FOR GENOTOXICITY IN THESALMONELLA TYPHIMURIUM REVERSION, CHINESE HAMSTER OVARY/HYPOXANTHINE GUANINEPHOSPHORIBOSYL TRANSFERASE, AND RAT HEPATOCYTE/DNA REPAIR ASSAYS, FUNDAM. APPL.TOXICOL. 11(3): 429-439, 1988"
+148193-31-1,EPA1,1,-1,,Nc1cccc2c(Cl)nsc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5234-06-0,CCRIS,1,-1,,C(Oc1ccc2ccccc2c1)C3CO3,"ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988"
+23834-30-2,CCRIS,1,-1,,CN(C)CCN(C)N=O,"LIJINSKY,W, KOVATCH,RM AND SAAVEDRA,JE, CARCINOGENESIS AND MUTAGENESISBY N- NITROSO COMPOUNDS HAVING A BASIC CENTER, CANCER LETT. 63(2):101-107,1992"
+2851-80-1,EPA1,0,-1,,Cc1ccc2c(Cc3cc(C)ccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+93-58-3,VITIC,0,-1,"MEBENZOAT",COC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+98736-48-2,CCRIS,1,-1,,CN(Cc1cccc(c1)C(F)(F)F)N=O,"SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986"
+6334-18-5,EPA1,0,-1,,Clc1cccc(C=O)c1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+150-69-6,VITIC,0,-1,"DULCIN",CCOc1ccc(NC(=O)N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+22996-17-4,CCRIS,1,-1,,Nc1ccc(CO)c(c1)[N+](=O)[O-],"MORI,M, MIYAHARA,T, MOTO-O,K, FUKUKAWA,M, KOZUKA,H, MIYAGOSHI,M ANDNAGAYAMA,T, MUTAGENICITY OF URINARY METABOLITES OF 2,4-DINITROTOLUENE TOSALMONELLA TYPHIMURIUM, CHEM. PHARM. BULL. 33(10):4556-4563, 1985"
+53950-62-2,CCRIS,0,-1,,ON(C=O)c1ccc(Cl)c(Cl)c1,"MCMILLAN,DC, SHADDOCK,JG, HEFLICH,RH, CASCIANO,DA AND HINSON,JA,EVALUATION OF PROPANIL AND ITS N-OXIDIZED DERIVATIVES FOR GENOTOXICITY IN THESALMONELLA TYPHIMURIUM REVERSION, CHINESE HAMSTER OVARY/HYPOXANTHINE GUANINEPHOSPHORIBOSYL TRANSFERASE, AND RAT HEPATOCYTE/DNA REPAIR ASSAYS, FUNDAM. APPL.TOXICOL. 11(3): 429-439, 1988"
+4403-90-1,EPA3,1,-1,,Cc1ccc(Nc2ccc(N)c3C(=O)c4ccccc4C(=O)c23)c(c1)S(=O)(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+1732-29-2,EPA1,1,-1,,Oc1ccc2ccc3ccc(c4ccc1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+96301-34-7,CCRIS,0,1,,CC1=CC(=O)C=C2CCC3C4CCC(=O)C4(C)CCC3C12C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
+133762-83-1,CCRIS,1,-1,,OC(CN=N#N)Cn1cnc2c(Cl)ncnc12,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
+128-66-5,VITIC,0,-1,,O=C1c2ccccc2c3ccc4C(=O)c5ccccc5c6ccc1c3c46,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+160543-08-8,CCRIS,1,-1,,Cc1c2ccc(CO)cc2nc3c1ccc4ccccc34,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
+133591-38-5,EPA1,1,-1,,Cc1ccc(C)c2c3cc(ccc3[nH]c12)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+155164-68-4,CCRIS,0,-1,,COc1ccc(cc1)C(=O)N2N=CC(=C(Cl)C2=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
+69140-51-8,CCRIS,0,-1,,CCC1OC1c2ccccc2,"KRAEMER,A, PUDIL,J, FRANK,H, OESCH,F AND GLATT,H, SOME SUBSTRATES ANDINHIBITORS OF CYTOSOLIC EPOXIDE HYDROLASE INDUCE SISTER-CHROMATID EXCHANGES INMAMMALIAN CELLS, BUT DO NOT INDUCE GENE MUTATIONS IN SALMONELLA TYPHIMURIUM ANDV79 CELLS, MUTAT. RES. 290(2):165-174, 1993"
+101-73-5,VITIC,0,-1,,CC(C)Oc1ccc(Nc2ccccc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+111070-55-4,CCRIS,1,-1,,[O-][N+](=O)c1oc(\C=N\n2cccn2)cc1,"ALEJANDRE-DURAN,E, CLARAMUNT,RM, SANZ,D, VILAPLANA,MJ, MOLINA,P ANDPUEYO,C, STUDY ON THE MUTAGENICITY OF NIFURTIMOX AND EIGHT DERIVATIVES WITH THEL-ARABINOSE RESISTANCE TEST OF SALMONELLA TYPHIMURIUM, MUTAT. RES. 206(2):193-200, 1988"
+NOCAS_M163,EPA1,1,-1,,O[C@@H]1CC(=O)c2c(O)ccc3c4ccc(O)c5C(=O)CC[C@H](c45)[C@@]1(O)c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+107673-63-2,EPA1,1,-1,,[O-][N+](=O)C1=Cc2c3ccc4ccccc4c3cc5cccc1c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+102-32-9,EPA1,1,-1,"DOPAC",OC(=O)Cc1ccc(O)c(O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1499-54-3,EPA3,1,-1,,ONC(=O)CNC(=O)c1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+6792-33-2,CCRIS,0,-1,"ACLAR",FC(=C(F)Cl)F,"GODIN,CS, MYHR,C, LAWLOR,TE, YOUNG,RR AND MURLI,H, GENOTOXICITYASSESSMENT OF CHLOROTRIFLUOROETHYLENE TETRAMER ACID USING A BATTERY OF IN VITROAND IN VIVO/IN VITRO ASSAYS, ARMSTRONG AEROSPACE MEDICAL RESEARCH LABORATORY,WRIGHT- PATTERSON AIR FORCE BASE, REPORT NO. AAMRL-TR-90-069, NTIS AD-A240492,1990"
+NOCAS_M567,EPA1,0,-1,,CN1[C@@H](CSCC(F)(F)F)Nc2cc(Cl)c(cc2S1(=O)=O)S(=O)(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91828-72-7,EPA1,1,-1,,O[C@@H]1C=Cc2c(ccc3c4ccccc4c(cc23)[N+](=O)[O-])[C@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+103-34-4,CCRIS,0,-1,"DR0008045",C1CN(CCO1)SSN2CCOCC2,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+14385-22-9,CCRIS,1,-1,,CC(C)C(=O)N(O)c1ccc(Cl)cc1,"WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985"
+58139-47-2,EPA2,0,-1,,OCCN(CCO)c1nc(nc2ccccc12)c3cccs3,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+148317-76-4,CCRIS,0,-1,"ORACINE",OCCNCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O,"MARHAN,J, MUTAGENICITY OF CYTOSTATIC DRUGS IN A BACTERIAL SYSTEM. I.AMES TEST, FOLIA MICROBIOL. 40(5):457-461, 1995"
+999-29-1,EPA1,1,-1,,CCOC(=O)CNC(=O)C=[N+]=[N-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3366-65-2,EPA1,1,-1,,Nc1ccc2c(ccc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2386-90-5,EPA3,0,-1,,C1C[C@@H]2O[C@@H]2[C@H]1O[C@H]3CC[C@@H]4O[C@H]34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+139-59-3,EPA1,1,-1,,Nc1ccc(Oc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7209-38-3,CCRIS,0,-1,,NCCCN1CCN(CCCN)CC1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
+687-48-9,EPA1,1,-1,,CCOC(=O)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+554-14-3,EPA1,0,-1,"METHIOPH2",Cc1cccs1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+10026-04-7,CCRIS,0,-1,,Cl[Si](Cl)(Cl)Cl,"ISQUITH,A, MATHESON,D AND SLESINSKI,R, GENOTOXICITY STUDIES ONSELECTED ORGANOSILICON COMPOUNDS. IN VITRO ASSAYS, FOOD CHEM. TOXICOL.26(3):255-261, 1988"
+67-56-1,VITIC,0,-1,"METHANOL",CO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+320-51-4,EPA1,0,-1,,Nc1ccc(Cl)c(c1)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+115-07-1,VITIC,1,-1,,CC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+5343-65-7,EPA1,0,-1,,Cc1ccc(NC(=O)CBr)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1951-56-0,EPA3,1,-1,,CC(C)NC(=O)\C=C/c1oc(cc1)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+142713-65-3,CCRIS,1,-1,,COc1ccc(CNC(=O)C(C)Br)cc1OC,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992"
+93673-39-3,EPA1,1,-1,,Oc1cccc2c1ccc3c4C=Cc5cccc(cc23)c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+108342-09-2,EPA1,1,-1,,N[C@H](CN=[N+]=[N-])C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+78859-43-5,CCRIS,1,-1,"BUDRALAZI",CC(=C\C(=N\Nc1nncc2ccccc12)\C)C,"KITAMURA,J, MORI,H, SUGIE,S AND KAWAI,K, GENETIC TOXICITY OF SEVERALANTIHYPERTENSIVE DRUGS POSSESSING A HYDRAZINE GROUP, RES. COMMUN. CHEM. PATHOL.PHARMACOL. 49(3):415-422, 1985"
+58337-49-8,CCRIS,1,-1,,CC(=O)NC(CSCCCl)C(=O)O,"HUMPHREYS,WG, KIM,DH, CMARIK,JL, SHIMADA,T AND GUENGERICH,FP,COMPARISON OF THE DNA-ALKYLATING PROPERTIES AND MUTAGENIC RESPONSES OF A SERIESOF S-(2-HALOETHYL)-SUBSTITUTED CYSTEINE AND GLUTATHIONE DERIVATIVES,BIOCHEMISTRY 29(45):10342-10350, 1990"
+22506-53-2,EPA1,1,-1,,[O-][N+](=O)c1ccc2c(c1)c3ccc(c4cccc2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+4568-28-9,VITIC,0,-1,"ALSTEARAT,CASTEARAT,CHOLINSTE,CHOLISSAL,CUSTEARAT,MGSTEARAT,DR9500288,NASTEARAT,STEARATE,STEARTROL,ZNSTEARAT",CCCCCCCCCCCCCCCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+100-32-3,EPA3,1,-1,,[O-][N+](=O)c1ccc(SSc2ccc(cc2)[N+](=O)[O-])cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+3208-16-0,EPA1,0,-1,,CCc1occc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+111959-96-7,CCRIS,1,-1,,ClC(=C(Cl)\C(=C(/Cl)\SCc1ccccc1)\Cl)Cl,"VAMVAKAS,S, DEKANT,W AND ANDERS,MW, MUTAGENICITY OF BENZYL S-HALOALKYLAND S-HALOALKENYL SULFIDES IN THE AMES TEST, BIOCHEM. PHARMACOL. 38(6):935-939,1989"
+10285-07-1,CCRIS,0,-1,,CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C12,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
+93-46-9,VITIC,1,-1,,N(c1ccc(Nc2ccc3ccccc3c2)cc1)c4ccc5ccccc5c4,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2698-41-1,EPA2,1,-1,"CSGAS",Clc1ccccc1C=C(C#N)C#N,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+27730-00-3,CCRIS,0,-1,,Brc1ccc(cc1)C2OC2C(=O)c3ccccc3,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+27046-19-1,CCRIS,1,-1,"KETOCYCL4",ClCCN(CCCl)P1(=O)NC(=O)CCO1,"WINCKLER,K, OBE,G, MADLE,S AND NAU,H, MUTAGENIC ACTIVITIES OFCYCLOPHOSPHAMIDE (NSC-26271) AND ITS MAIN METABOLITES IN SALMONELLA TYPHIMURIUM,HUMAN PERIPHERAL LYMPHOCYTES AND CHINESE HAMSTER OVARY CELLS, MUTAT. RES.129(1):47-55, 1984"
+93-52-7,CCRIS,1,-1,,BrCC(Br)c1ccccc1,"ZOETEMELK,CEM, MOHN,GR, VAN DER GEN,A AND BREIMER,DD, 1,2-DIBROMOCOMPOUNDS. THEIR MUTAGENICITY IN SALMONELLA STRAINS DIFFERING IN GLUTATHIONECONTENT AND THEIR ALKYLATING POTENTIAL, BIOCHEM. PHARMACOL. 36(11):1829-1835,1987"
+17455-21-9,CCRIS,0,-1,,C1CCC2OCCOCCOC3CCCCC3OCCOCCOCCOC2C1,"ARENAZ,P, BITTICKS,L, PANNELL,K AND GARCIA,S, GENOTOXIC POTENTIAL OFCROWN ETHERS IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 4(6), 437-8, 1989"
+81-15-2,CCRIS,0,-1,,Cc1c(c(C)c(c(c1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])[N+](=O)[O-],"NAIR,J, OHSHIMA,H, MALAVEILLE,C, FRIESEN,M, O'NEILL,IK, HAUTEFEUILLE,AAND BARTSCH,H, IDENTIFICATION, OCCURRENCE AND MUTAGENICITY IN SALMONELLATYPHIMURIUM OF TWO SYNTHETIC NITROARENES, MUSK AMBRETTE AND MUSK XYLENE, ININDIAN CHEWING TOBACCO AND BETEL QUID, FOOD CHEM. TOXICOL. 24(1):27-31,1986"
+3102-87-2,EPA1,0,-1,"DIAMDUROL",Cc1c(C)c(N)c(C)c(C)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+288-32-4,EPA1,0,-1,"ACIZOLE,COBAZOLE,IMIDAZOLE,KP-418",c1c[nH]cn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+158729-20-5,CCRIS,0,-1,,Cc1ccccc1NS(=O)(=O)c2cccc3cccnc23,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
+2564-65-0,EPA1,1,-1,,OCc1c2ccccc2c(CO)c3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+5000-65-7,EPA1,0,-1,,COc1cccc(c1)C(=O)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+68688-86-8,EPA3,1,-1,,Cc1ccc2cc3c4[C@H](O)[C@H](O)C=Cc4ccc3c5CCc1c25,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+155014-06-5,CCRIS,1,-1,,CC(=O)Nc1cccc2cc(F)cnc12,"SAEKI,K, KAMIYA,M, SENGOKU,Y, TAKAHASHI,K AND KAWAZOE,Y, MUTAGENICITYOF FLUORINE-SUBSTITUTED AMINOQUINOLINES, HEN'IGENSEI SHIKEN 2(4):234-238,1993"
+79305-82-1,EPA1,1,-1,,Nc1ccc(\C=C\c2cccc(N)c2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+90147-21-0,CCRIS,1,-1,,CC(C)OC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+83-72-7,VITIC,1,-1,"LANSONENA,LAWSONE",OC1=CC(=O)C(=O)c2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+4080-31-3,EPA3,1,-1,,Cl\C=C/C[N+]12CN3CN(CN(C3)C1)C2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+96-98-0,VITIC,1,-1,,Cc1ccc(cc1[N+](=O)[O-])C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+43000-65-3,EPA1,1,-1,,C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)OC(=O)Cc5ccc(cc5)N(CCCl)CCCl)[C@@H]1CCC(=O)N2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+2592-95-2,EPA1,0,-1,"DR9808199",On1nnc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+85-22-3,VITIC,0,-1,,CCc1c(Br)c(Br)c(Br)c(Br)c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+106-51-4,VITIC,0,-1,"BENZOQUIN",O=C1C=CC(=O)C=C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7782-50-5,EPA2,0,-1,"CHLORINE",ClCl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+90-15-3,EPA3,0,-1,"NAPHTHOLA",Oc1cccc2ccccc12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+2589-39-1,EPA1,1,-1,,Cc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+67910-07-0,EPA1,1,-1,"HOMOBALDR",CC(C)CC(=O)OCc1cocc2c(C=O)ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+151378-32-4,EPA1,1,-1,,O[C@@H]1[C@@H](O)c2cccc3c4c(ccc5ccccc45)[C@]6(O[C@H]16)c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51-03-6,VITIC,0,-1,"PIPERONYL",CCCCOCCOCCOCc1cc2OCOc2cc1CCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+563-04-2,VITIC,0,-1,,Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc3cccc(C)c3)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3228-99-7,EPA1,0,-1,,ClCC(CCl)(CCl)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+125847-45-2,CCRIS,0,-1,,OC1C=Cc2ccc3c4ccccc4sc3c2C1O,"MISRA,B AND AMIN,S, SYNTHESIS AND MUTAGENICITY OF TRANS-DIHYDRODIOLMETABOLITES OF BENZO[B]NAPHTHO[2,1-D]THIOPHENE, CHEM. RES. TOXICOL. 3(2):93-97,1990"
+100-43-6,EPA1,0,-1,,C=Cc1ccncc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+26638-28-8,VITIC,0,-1,,CCCCCCCCC(Cl)CCC(Cl)CC(Cl)C(Cl)C(Cl)CC(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+2255-17-6,EPA1,1,-1,,COP(=O)(OC)Oc1ccc(c(C)c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51-02-5,EPA2,0,-1,"PRONETALO,PRONETHCL",CC(C)NCC(O)c1ccc2ccccc2c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+3114-70-3,CCRIS,0,-1,,N[C@@H]1CC[C@@H](N)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+7269-57-0,EPA1,1,-1,,Nc1nc(NO)c2[nH]cnc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51640-90-5,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c1OC(=O)c3ccccc23,"WATANABE,T, KOHAN,MJ, WALSH,D, BALL,LM, DEMARINI,DM AND LEWTAS,J,MUTAGENICITY OF NITRODIBENZOPYRANONES IN THE SALMONELLA PLATE-INCORPORATION ANDMICROSUSPENSION ASSAYS, MUTAT. RES. 345(1,2):1-9, 1995"
+2385-85-5,EPA1,0,-1,,ClC1(Cl)[C@@]2(Cl)[C@]3(Cl)[C@@]4(Cl)C(Cl)(Cl)[C@]5(Cl)[C@@](Cl)([C@@]1(Cl)[C@]35Cl)[C@@]24Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+19246-18-5,CCRIS,1,-1,,NC(CS)C(=O)NCC(=O)O,"STARK,AA, ARAD,A, SISKINDOVICH,S, PAGANO,DA AND ZEIGER,E, EFFECT OF PHON MUTAGENESIS BY THIOLS IN SALMONELLA TYPHIMURIUM TA102, MUTAT. RES.224(1):89-94, 1989"
+104671-59-2,EPA1,1,-1,,CNC(=O)ONC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+578-46-1,VITIC,0,-1,,Cc1ccc(c(N)c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+78400-41-6,CCRIS,1,-1,,Cc1ccc2cc3c4ccccc4C5NC5c3c6CCc1c26,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
+394-70-7,EPA1,1,-1,,Fc1ccnc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+479-50-5,EPA1,1,-1,"LUCANTHON,LUCANTHCL",CCN(CC)CCNc1ccc(C)c2Sc3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+576-26-1,VITIC,0,-1,"DIMEPHE26",Cc1cccc(C)c1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+109-87-5,VITIC,0,-1,"METHYLAL",COCOC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+145531-23-3,CCRIS,1,-1,,NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4cc(ccc24)N=N#N)N=N#N)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
+105427-04-1,CCRIS,0,-1,,CCOC(=O)CNC(=O)C(C)(C)Br,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
+123-33-1,EPA2,0,-1,,Oc1ccc(O)nn1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
+87-59-2,VITIC,1,-1,,Cc1cccc(N)c1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+577-71-9,EPA1,1,-1,,Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+529-19-1,VITIC,0,-1,,Cc1ccccc1C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+140-67-0,VITIC,0,-1,"ESTRAGOLE",COc1ccc(CC=C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+54083-22-6,EPA1,1,-1,,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)\C(=N\NC(=O)c6ccccc6)\C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+3778-76-5,EPA1,1,-1,"KB-1,TODRALHCL",CCOC(=O)NNc1nncc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+91182-09-1,CCRIS,1,-1,,CCCCNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
+427-51-0,CCRIS,0,1,,CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC12C)C(=O)C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
+56-81-5,VITIC,0,-1,"CAPMMCM90,DR0002026,GLYCEROBI,TAGAT-S,ZNMONOGLY",OCC(O)CO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+99803-60-8,EPA1,1,-1,,COP(=S)(OC)Oc1ccc(N=O)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+128233-25-0,CCRIS,0,-1,,CN1C=CN(COCCC(C)(C)[N+](=O)[O-])C1\C=N\O,"SEBASTIAN,SE AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL-3-METHYL-1-[2-(3-METHYL-3-NITROBUTYLOXYMETHYL)]-IMIDAZOLIUM CHLORIDE (WR#255,737)IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST, LETTERMAN ARMYINSTITUTE OF RESEARCH, LAIR-IR-361:TOXICOLOGYSER-206, MAY 1989"
+86711-50-4,CCRIS,0,-1,,O=C(C1OC1c2ccc(Oc3ccccc3)cc2)c4ccccc4,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
+7203-90-9,EPA1,1,-1,,CN(C)N=Nc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+112-95-8,VITIC,0,-1,,CCCCCCCCCCCCCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+118-91-2,VITIC,0,-1,"DR9802146",OC(=O)c1ccccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+85815-37-8,EPA1,0,-1,"450191-S,RILMAZHCL",CN(C)C(=O)c1nc(CNC(=O)CN)n(n1)c2ccc(Cl)cc2C(=O)c3ccccc3Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+115091-98-0,CCRIS,1,-1,,CCCC\C=C\C=C\C=C\C=C\C=C\OC,"PETERS,JH, RICCIO,ES, STEWART,KR AND REIST,EJ, MUTAGENIC ACTIVITIES OFFECAPENTAENE DERIVATIVES"
+1912-32-9,CCRIS,1,-1,"BUTYLMESI",CCCCOS(=O)(=O)C,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
+3807-77-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2cccc3CCc1c23,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
+142-04-1,VITIC,0,-1,"ANILINE",Nc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+69658-17-9,EPA3,1,-1,,Oc1ccc2C(=O)c3cccc4c(O)ccc(c2c1)c34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+84-58-2,EPA1,0,-1,,ClC1=C(Cl)C(=O)C(=C(C#N)C1=O)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51-79-6,EPA1,1,-1,"BIOMER,POLYURETH",CCOC(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+17886-25-8,CCRIS,1,-1,,C(N1CCN=N1)c2ccccc2,"SMITH,RH,JR, WLADKOWSKI,BD, TAYLOR,JE, THOMPSON,EJ, PRUSKI,B,KLOSE,JR, ANDREWS,AW AND MICHEJDA,CJ, ACID-CATALYZED DECOMPOSITION OF1-ALKYLTRIAZOLINES: A MECHANISTIC STUDY, J. ORG. CHEM. 58(8):2097-2103,1993"
+131431-60-2,CCRIS,0,-1,,CN1C=CN(CCS(=O)(=O)C)C1\C=N\O,"ORNER,G, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL- 3-METHYL-1-(2-METHYLSULFONYLETHYL)IMIDAZOLIUM CHLORIDE INTHE AMES SALMONELLA/ MAMMALIAN MICROSOME MUTAGENICITY TEST, U.S. ARMY MEDICALRESEARCH AND DEVELOPMENT COMMAND, NTIS AD-A214317, 1989"
+320-67-2,EPA3,1,-1,"AZACYTIDI",NC1=NC(=O)N(C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+3252-43-5,EPA3,1,-1,,BrC(Br)C#N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+106671-89-0,EPA1,1,-1,,[O-][N+](=O)c1c(nc2sccn12)c3ccc(Cl)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+51940-44-4,EPA1,1,-1,"PIPEMIDAT",CCN1C=C(C(=O)O)C(=O)c2cnc(nc12)N3CCNCC3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+932-83-2,EPA1,1,-1,,O=NN1CCCCCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+30269-02-4,EPA1,1,-1,,Nc1ccc2ccc3ccc(c4ccc1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+98-56-6,VITIC,0,-1,,FC(F)(F)c1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+78-98-8,EPA1,1,-1,"METHYLGLY",CC(=O)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+611-06-3,VITIC,1,-1,,[O-][N+](=O)c1ccc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+3087-16-9,EPA1,0,-1,,CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3c(O)c(cc4cc(ccc34)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+134998-78-0,CCRIS,1,-1,,CC(=O)Oc1c(OC(=O)C)c2c(ccc3c4ccccc4c5cccc1c5c23)[N+](=O)[O-],"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
+123-01-3,EPA1,0,-1,,CCCCCCCCCCCCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+56681-55-1,CCRIS,0,-1,,CCc1cccc(CC)c1N(COC)C(=O)CO,"TESSIER,DM AND CLARK,JM, QUANTITATIVE ASSESSMENT OF THE MUTAGENICPOTENTIAL OF ENVIRONMENTAL DEGRADATIVE PRODUCTS OF ALACHLOR, J. AGRIC. FOODCHEM. 43(9): 2504-2512, 1995"
+103667-52-3,CCRIS,0,-1,,CC1CC2=C(C3C(C=C(C)C2=O)C(CCC3=C)C(=C)C)C1=O,"ROJANAPO,W, PIMBUA,J, GLINSUKON,T, NAENGCHOMNONG,W ANDTHEBTARANONTH,Y, FAILURE OF DITERPENES FROM JATROPHA CURCAS TO INDUCE MUTATIONIN SALMONELLA TYPHIMURIUM TA98 AND TA100, RES. COMMUN. CHEM. PATHOL. PHARMACOL.58(3):397-400, 1987"
+121-73-3,CCRIS,0,-1,,[O-][N+](=O)c1cccc(Cl)c1,"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
+501-30-4,EPA1,1,-1,,OCC1=CC(=O)C(=CO1)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+106-48-9,VITIC,0,-1,"CLPHENOLP",Oc1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+7570-86-7,EPA1,1,-1,,O=C([C@H]1O[C@@H]1c2ccccc2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+823-86-9,EPA1,0,-1,,ONc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+1982-49-6,EPA3,0,-1,,C[C@@H]1CCCC[C@H]1NC(=O)Nc2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+74992-96-4,CCRIS,0,-1,,Clc1cccc2c1oc3ccccc23,"MATSUMOTO,M, ANDO,M AND OHTA,Y, MUTAGENICITY OFMONOCHLORODIBENZOFURANS DETECTED IN THE ENVIRONMENT, TOXICOL. LETT. 40(1):21-28,1988"
+20098-48-0,VITIC,1,-1,,[O-][N+](=O)c1cc(Cl)c(Cl)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+363-49-5,EPA3,1,-1,,CC(=O)Nc1ccc2c(Cc3cc(O)ccc23)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
+37319-17-8,CCRIS,0,-1,,COC1COC(COCC2COC(OC)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O,"NCI/NTP CARCINOGENESIS TECHNICAL REPORT SERIES, NATIONAL CANCERINSTITUTE/NATIONAL TOXICOLOGY PROGRAM, U.S. DEPARTMENT OF HEALTH AND HUMANSERVICES, TR-512 Y02"
+117333-21-8,CCRIS,1,-1,,OC(Cc1cn(N=O)c2ccccc12)C(=O)O,"OHARA,H, MIZUNO,M, DANNO,G, KANAZAWA,K, YOSHIOKA,T AND NATAKE,M,MUTAGEN FORMED FROM TRYPTOPHAN REACTED WITH SODIUM NITRITE IN ACIDIC SOLUTION,MUTAT. RES. 206(1):65-71, 1988"
+10605-21-7,VITIC,1,-1,"CARBENDAZ",COC(=O)Nc1nc2ccccc2[nH]1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
+103393-71-1,EPA1,1,-1,,ClCc1cccc2c3cccc4cccc(c12)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
+621-64-7,EPA1,1,-1,,CCCN(CCC)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
diff --git a/data/parts/hansen.csv b/data/parts/hansen.csv
new file mode 100644
index 0000000..7a80d06
--- /dev/null
+++ b/data/parts/hansen.csv
@@ -0,0 +1,6513 @@
+ID,SMILES,Mutagenicity
+2475-33-4,O=C1c2ccccc2C(=O)c3c1ccc4c3[nH]c5c6C(=O)c7ccccc7C(=O)c6c8[nH]c9c%10C(=O)c%11ccccc%11C(=O)c%10ccc9c8c45,non-mutagenic
+820-75-7,NNC(=O)CNC(=O)\C=N\#N,mutagenic
+2435-76-9,O=C1NC(=O)\C(=N/#N)\C=N1,mutagenic
+817-99-2,NC(=O)CNC(=O)\C=N\#N,mutagenic
+116539-70-9,CCCCN(CC(O)C1=C\C(=N/#N)\C(=O)C=C1)N=O,mutagenic
+115-02-6,NC(COC(=O)\C=N/#N)C(=O)O,mutagenic
+122341-55-3,CCN(CC(O)C1=CC(=O)\C(=N\#N)\C=C1)N=O,mutagenic
+105149-00-6,CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)OCC4(C)C3CCC12C)C(=O)C,non-mutagenic
+108-78-1,Nc1nc(N)nc(N)n1,non-mutagenic
+2425-85-6,Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(c1)[N+](=O)[O-],mutagenic
+67019-24-3,CC(C)CC(=O)Nc1snc2ccccc12,non-mutagenic
+83-41-0,Cc1cccc(c1C)[N+](=O)[O-],mutagenic
+3836-23-5,CCCCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12C)C#C,non-mutagenic
+108-03-2,CCC[N+](=O)[O-],non-mutagenic
+70585-52-3,OC(=O)c1cc(cc2cccnc12)[N+](=O)[O-],mutagenic
+87425-68-1,OC1C=Cc2c(ccc3c(Br)c4ccccc4cc23)C1O,mutagenic
+24370-25-0,NC(=O)Nc1nc2ccccc2[nH]1,mutagenic
+NOCAS_M453,C[C@@H](O)CCC(=O)c1cocc1,non-mutagenic
+4106-66-5,Nc1ccc2c(oc3ccccc23)c1,mutagenic
+1576-67-6,Cc1ccc2ccc3ccc(C)cc3c2c1,mutagenic
+146177-65-3,Cc1cc2c(nc(N)n2C)c3ncc(nc13)c4ccccc4,mutagenic
+112380-29-7,CCN(N=O)\C(=N\O)\C=O,mutagenic
+484-23-1,NNc1nnc(NN)c2ccccc12,mutagenic
+110-26-9,C=CC(=O)NCNC(=O)C=C,mutagenic
+88020-91-1,OCc1cc2c3ccccc3c4cccc(c1)c24,non-mutagenic
+28652-72-4,Cc1ccccc1c2ccccc2,non-mutagenic
+67278-88-0,CC1C2C3C(C)C4C(=O)C56C(=O)c7c(O)cc(C)cc7C(=O)C35C1C(=O)C68C(=O)c9c(O)cc(C)cc9C(=O)C248,non-mutagenic
+542-02-9,Cc1nc(N)nc(N)n1,non-mutagenic
+1007-28-9,CCNc1nc(N)nc(Cl)n1,non-mutagenic
+64188-65-4,C1CCC(CC1)N2C3C2c4ccccc4c5ccccc35,mutagenic
+122-56-5,CCCCB(CCCC)CCCC,mutagenic
+111348-61-9,CC(=O)NC(CSC(=C(Cl)Cl)Cl)C(=O)O,mutagenic
+29350-73-0,CC(C)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](C)C[C@@H]12,mutagenic
+63980-20-1,CCNN=NCC,mutagenic
+554-84-7,Oc1cccc(c1)[N+](=O)[O-],mutagenic
+13177-32-7,[O-][N+](=O)c1ccc2c(c1)c3cccc4cccc2c34,mutagenic
+98-00-0,OCc1occc1,non-mutagenic
+NOCAS_M204,C(Cc1ccc(cc1)c2ccccc2)[C@H]3CO3,mutagenic
+37515-51-8,Oc1cc2c3ccccc3ccc2c4ccccc14,mutagenic
+842-07-9,Oc1ccc2ccccc2c1N=Nc3ccccc3,mutagenic
+NOCAS_M566,N[C@@H]1CC[C@@H](C[C@@H]2CC[C@@H](N)CC2)CC1,non-mutagenic
+2213-00-5,COC(=O)C12CC1(C=O)C(=CC3CC(C)(C)CC23)C=O,mutagenic
+535-11-5,CCOC(=O)C(C)Br,mutagenic
+21362-69-6,COC1(CCCC1)OC2CCC3C4CCC5CC6SC6CC5(C)C4CCC23C,non-mutagenic
+92280-01-8,CCN(CCCl)CCCNc1c2CCCCc2nc3ccccc13,mutagenic
+145763-35-5,C\C(=C/C(=C/C1=CCOC1=O)/C)\C=C\C=C(/C)\C(=O)C23OC2C(O)(CCO)NC3=O,mutagenic
+944-22-9,CCO[P@](=S)(CC)Sc1ccccc1,non-mutagenic
+5131-58-8,Nc1ccc(c(N)c1)[N+](=O)[O-],mutagenic
+919-86-8,CCSCCSP(=O)(OC)OC,non-mutagenic
+118-90-1,Cc1ccccc1C(=O)O,non-mutagenic
+26002-80-2,CC(=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C)C,mutagenic
+108-86-1,Brc1ccccc1,non-mutagenic
+88-53-9,Cc1cc(N)c(cc1Cl)S(=O)(=O)O,non-mutagenic
+6088-51-3,Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,non-mutagenic
+112022-06-7,CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3C(=O)c12,mutagenic
+60877-79-4,Nc1snc2c(Cl)cc(Cl)cc12,mutagenic
+154159-06-5,ClCC1(C(Cl)Cl)C2CC(Cl)(Cl)C1(CC2(Cl)Cl)C(Cl)Cl,non-mutagenic
+602-06-2,Cc1cc(O)c2C(=O)c3c(O)cc(O)c(c3C(=O)c2c1)c4c(O)cc(O)c5C(=O)c6c(O)cc(C)cc6C(=O)c45,non-mutagenic
+107-30-2,COCCl,non-mutagenic
+59-89-2,O=NN1CCOCC1,mutagenic
+2479-46-1,Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1,mutagenic
+101-54-2,Nc1ccc(Nc2ccccc2)cc1,non-mutagenic
+2849-98-1,CCCCCOC(=O)C(=C)C,non-mutagenic
+65-85-0,OC(=O)c1ccccc1,non-mutagenic
+5134-49-6,Nc1ncnc2c1ncn2Cc3ccc(cc3)[N+](=O)[O-],mutagenic
+203-64-5,C1c2cccc3ccc4cccc1c4c23,mutagenic
+321-60-8,Fc1ccccc1c2ccccc2,non-mutagenic
+11097-69-1,Clc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2Cl,non-mutagenic
+58775-50-1,CC(=CCc1ccc(O)c2C(=O)c3c(O)c4c(OC5OC=CC45O)cc3Oc12)C,mutagenic
+1222-05-5,CC1COCc2cc3c(cc12)C(C)(C)C(C)C3(C)C,non-mutagenic
+50892-23-4,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,non-mutagenic
+3025-77-2,Nc1ccc2ccccc2c1N=Nc3ccc(cc3)[N+](=O)[O-],mutagenic
+25316-40-9,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO,mutagenic
+2467-03-0,Oc1ccc(Cc2ccccc2O)cc1,non-mutagenic
+2517-43-3,COC(C)CCO,non-mutagenic
+71708-92-4,CC(=O)N(O)c1ccc(Oc2ccccc2)cc1,mutagenic
+25058-17-7,CC(C)(c1ccc(OP(O)O)cc1)c2ccc(OP(O)O)cc2,non-mutagenic
+111-64-8,CCCCCCCC(=O)Cl,mutagenic
+5344-87-6,CC(C)(C)C(Br)C(=O)Nc1ccccc1,non-mutagenic
+138154-40-2,CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4C(=O)c1c23,mutagenic
+139-94-6,CCNC(=O)Nc1ncc(s1)[N+](=O)[O-],mutagenic
+22897-08-1,COc1ccc(O)c2C(=O)c3c(OC)cc4O[C@@H]5OC=C[C@H]5c4c3Oc12,mutagenic
+71712-70-4,[O-][N+](=O)c1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,mutagenic
+80-62-6,COC(=O)C(=C)C,non-mutagenic
+102694-32-6,Oc1ccc2c3ccc(O)c4C(=O)C=C[C@@](O)([C@@H]5[C@H]6O[C@H]6C(=O)c1c25)c34,mutagenic
+598-55-0,COC(=O)N,non-mutagenic
+135561-93-2,Cc1cc(C)n(n1)c2[nH]nc(NN)c3c4ccccc4nc23,non-mutagenic
+191861-17-3,Fc1cnc2ccc3cccnc3c2c1,mutagenic
+64216-20-2,SC(NC(=O)NC(S)c1nc2ccccc2s1)c3nc4ccccc4s3,mutagenic
+34331-95-8,Cc1c2ccccc2c(CBr)c3ccccc13,mutagenic
+3198-41-2,Nc1cccc2cc3CCCCc3nc12,mutagenic
+96-33-3,COC(=O)C=C,non-mutagenic
+192705-52-5,CC(=O)Nc1c(O)cc2c3ccccc3c4cccc1c24,mutagenic
+94339-56-7,OC1Cc2cc3ccc4cccc5ccc(c2C=C1)c3c45,mutagenic
+115664-59-0,Oc1ccc2c(c1)c3ccc(c4cccc2c34)[N+](=O)[O-],mutagenic
+97509-29-0,OC1C=Cc2cc3ccccc3c(c2C1O)[N+](=O)[O-],non-mutagenic
+5858-81-1,Cc1ccc(N=Nc2c(O)c(cc3ccccc23)C(=O)O)c(c1)S(=O)(=O)O,non-mutagenic
+1733-13-7,CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C)C=C1,non-mutagenic
+56986-36-8,CCCCN(COC(=O)C)N=O,mutagenic
+93285-74-6,C1CCC2=C(C1)c3cc4ccccc4c5cc6ccccc6c2c35,mutagenic
+22788-18-7,NP(=O)(OCCC(=O)O)N(CCCl)CCCl,mutagenic
+94887-71-5,Nc1c(O)cc(Cc2cc(Cl)c(N)c(OS(=O)(=O)O)c2)cc1Cl,non-mutagenic
+15980-15-1,C1CSCCO1,non-mutagenic
+636-21-5,Cc1ccccc1N,mutagenic
+486-25-9,O=C1c2ccccc2c3ccccc13,non-mutagenic
+286-62-4,C1CCCC2OC2CC1,non-mutagenic
+106589-50-8,C1Cc2c(C=C1)ccc3nc4ccc5ccccc5c4cc23,mutagenic
+110004-96-1,CS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4ccc(cc24)N=N#N)N=N#N)cc1,non-mutagenic
+154-69-8,CN(C)CCN(Cc1ccccc1)c2ccccn2,non-mutagenic
+64356-85-0,C\C=C(/Cl)\C1=CC(=O)C23CC2C(C)(C)OC3(O)C1=O,mutagenic
+59-05-2,CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O,non-mutagenic
+103-69-5,CCNc1ccccc1,non-mutagenic
+52411-33-3,Nc1ccccc1SCCSc2ccccc2N,mutagenic
+89-73-6,ONC(=O)c1ccccc1O,mutagenic
+603-85-0,Nc1c(O)cccc1[N+](=O)[O-],non-mutagenic
+74518-99-3,CC(C)(C)c1ccc(\C=C\c2ccc(N)cc2)cc1,non-mutagenic
+1703-58-8,OC(=O)C[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O,mutagenic
+83-32-9,C1Cc2cccc3cccc1c23,non-mutagenic
+107210-40-2,CN(C)CCCNc1c2ccccc2nc3c(ccc(c13)[N+](=O)[O-])N(CCO)CCO,mutagenic
+7696-62-0,CCCCOc1ccc(cc1)N=O,mutagenic
+88-51-7,Cc1cc(c(N)cc1Cl)S(=O)(=O)O,mutagenic
+63-75-2,COC(=O)C1=CCCN(C)C1,mutagenic
+27108-42-5,CNC(=O)ON,mutagenic
+79-10-7,OC(=O)C=C,non-mutagenic
+141-82-2,OC(=O)CC(=O)O,non-mutagenic
+110-62-3,CCCCC=O,non-mutagenic
+21711-71-7,O=Nc1ccccc1c2ccccc2,mutagenic
+108612-45-9,CN(C1CCN(CC1)c2nc3ccccc3n2Cc4ccc(F)cc4)c5nccc(O)n5,non-mutagenic
+74407-29-7,CSC(C)(C)C(=O)NC(CS)C(=O)O,non-mutagenic
+4685-14-7,C[n+]1ccc(cc1)c2cc[n+](C)cc2,non-mutagenic
+66927-03-5,OC(CN=N#N)C(O)C(O)C(O)C=O,mutagenic
+149862-56-6,CCCCCNc1snc2ccccc12,non-mutagenic
+105-74-8,CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,non-mutagenic
+1325-37-7,Cc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-],non-mutagenic
+98-47-5,OS(=O)(=O)c1cccc(c1)[N+](=O)[O-],non-mutagenic
+121-00-6,COc1ccc(O)c(c1)C(C)(C)C,non-mutagenic
+54455-37-7,[O-][N+](=O)c1ccc2C(=O)N(CCl)C(=O)c2c1,mutagenic
+21145-77-7,CC1CC(C)(C)c2cc(C(=O)C)c(C)cc2C1(C)C,non-mutagenic
+24471-48-5,OCc1cc2ccc3cccc4ccc(c1)c2c34,mutagenic
+145142-70-7,CCCCON(OC(=O)C)C(=O)c1ccc(cc1)c2ccccc2,mutagenic
+68-23-5,C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@H]1CC[C@@]2(O)C#C,non-mutagenic
+91-15-6,N#Cc1ccccc1C#N,non-mutagenic
+142783-37-7,CC(=O)Nc1cc(ccc1C)N=[N+]([O-])c2ccc(C)c(NC(=O)C)c2,non-mutagenic
+123524-52-7,CC(C)OC(=O)C1=C(C)N=C(N)C(=C(O)OC2CN(C2)C(c3ccccc3)c4ccccc4)C1c5cccc(c5)[N+](=O)[O-],non-mutagenic
+64431-93-2,C1CN=C(N1)c2ccc(cc2)c3cc4ccc(cc4[nH]3)C5=NCCN5,non-mutagenic
+569-26-6,CC1CC2C(Cc3c[nH]c4cccc2c34)N(C)C1,mutagenic
+2499-95-8,CCCCCCOC(=O)C=C,non-mutagenic
+70055-49-1,CN(C)N=Nc1ccc(cc1)C(=O)O,non-mutagenic
+98-07-7,ClC(Cl)(Cl)c1ccccc1,mutagenic
+10094-45-8,CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC\C=C\CCCCCCCC,non-mutagenic
+2880-49-1,CC1(C)OC1COc2c3OC(=O)C=Cc3cc4ccoc24,non-mutagenic
+551-88-2,CCC(CC)[N+](=O)[O-],non-mutagenic
+106532-63-2,CCCC(=O)\N=C\1/SN(C(=O)CCC)c2ccc(cc12)[N+](=O)[O-],mutagenic
+104-85-8,Cc1ccc(cc1)C#N,non-mutagenic
+120812-49-9,[O-][N+](=O)c1ccc2ccc3ccc(c4c5ccccc5c1c2c34)[N+](=O)[O-],non-mutagenic
+148193-35-5,COc1nsc2cc(OCC3CO3)ccc12,mutagenic
+21811-73-4,OC(=O)c1c(Cl)c(Cl)c(Cl)c2Oc3c(Br)c(O)c(Br)cc3C(=O)c12,non-mutagenic
+13010-08-7,CCCCN(N=O)C(=N)N[N+](=O)[O-],mutagenic
+543-67-9,CCCON=O,mutagenic
+1085-98-9,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,non-mutagenic
+151378-33-5,OC1C2OC2C3=C(C=CC4C3c5cccc6cccc4c56)C1O,mutagenic
+117-08-8,Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl,non-mutagenic
+7258-52-8,C1Cc2ccc3ccc4ccccc4c3c2C1,mutagenic
+151-18-8,NCCC#N,non-mutagenic
+84761-86-4,Clc1cccc2oc3ccccc3c12,non-mutagenic
+3353-08-0,C[C@@H]1C=Cc2c1ccc3c2ccc4ccccc34,mutagenic
+109-66-0,CCCCC,non-mutagenic
+108-39-4,Cc1cccc(O)c1,non-mutagenic
+119979-38-3,CCCC(=O)OCc1ccccc1[N+](=O)[O-],non-mutagenic
+100-39-0,BrCc1ccccc1,mutagenic
+120042-14-0,NC(CCN=N#N)C(=O)O,mutagenic
+109143-19-3,COc1ccc2oc(cc2c1N(CCCl)CCCl)[N+](=O)[O-],mutagenic
+7779-65-9,CC(C)CCOC(=O)\C=C/c1ccccc1,non-mutagenic
+88-16-4,FC(F)(F)c1ccccc1Cl,non-mutagenic
+1576-35-8,Cc1ccc(cc1)S(=O)(=O)NN,mutagenic
+354-33-6,FC(F)C(F)(F)F,non-mutagenic
+88-19-7,Cc1ccccc1S(=O)(=O)N,non-mutagenic
+636-26-0,Cc1cnc(S)nc1O,non-mutagenic
+97-00-7,[O-][N+](=O)c1ccc(Cl)c(c1)[N+](=O)[O-],mutagenic
+193-98-6,c1cc2ccc3cncc4ccc(c1)c2c34,mutagenic
+165606-93-9,ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl,mutagenic
+84-56-0,c1ccc2cc3c(ccc4cccnc34)cc2c1,mutagenic
+2303-17-5,CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl,mutagenic
+95-68-1,Cc1ccc(N)c(C)c1,mutagenic
+NOCAS_M243,CN(C[C@H](O)CO)N=O,mutagenic
+56341-08-3,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(c1)C(F)(F)F,non-mutagenic
+118-75-2,ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)Cl,mutagenic
+15625-89-5,CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,mutagenic
+114488-79-8,CC12CCCC(C)(C1CCC34CC(O)(CCC23)C5(CO5)C4)C(=O)O,non-mutagenic
+NOCAS_M25,O[C@H]1C=Cc2c(ccc3c4cccc5cccc(c23)c45)[C@@H]1O,mutagenic
+125157-96-2,CC1C2C(=Nc3ccccc23)N(C)c4ccc(C)cc14,mutagenic
+1615-02-7,OC(=O)\C=C\c1ccc(Cl)cc1,non-mutagenic
+100-12-9,CCc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+628-94-4,NC(=O)CCCCC(=O)N,non-mutagenic
+159092-66-7,[O-][N+](=O)c1cccc2c1ccc3cccc(c23)[N+](=O)[O-],mutagenic
+84-74-2,CCCCOC(=O)c1ccccc1C(=O)OCCCC,non-mutagenic
+6052-68-2,OC(=O)C1Cc2c(CN1)[nH]c3ccccc23,non-mutagenic
+60254-83-3,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O,non-mutagenic
+115453-72-0,NC(CS\C(=C(/Cl)\C(Cl)(Cl)Cl)\Cl)C(=O)O,mutagenic
+220168-55-8,[O-][N+](=O)c1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,mutagenic
+536-90-3,COc1cccc(N)c1,mutagenic
+90147-31-2,CCCNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+4081-23-6,O=P1(Oc2ccccc2)OCc3ccccc3O1,mutagenic
+2150-54-1,Cc1cc(ccc1N=Nc2c(O)c3c(O)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5c(O)c6c(O)cc(cc6cc5S(=O)(=O)O)S(=O)(=O)O)c(C)c4,non-mutagenic
+138-89-6,CN(C)c1ccc(cc1)N=O,mutagenic
+7239-21-6,CN(C)N=Nc1ccc(Br)cc1,mutagenic
+585-07-9,CC(=C)C(=O)OC(C)(C)C,non-mutagenic
+100-41-4,CCc1ccccc1,non-mutagenic
+3868-31-3,Nc1nc(O)c2nc(O)n(C3OC(CO)C(O)C3O)c2n1,non-mutagenic
+2693-46-1,Nc1ccc2c3ccccc3c4cccc1c24,mutagenic
+NOCAS_M387,CNCc1oc(CSCCN=C(NC[C@H](O)c2ccc(O)cc2)NS(=O)(=O)C)cc1,non-mutagenic
+17420-30-3,Nc1ccc(cc1C#N)[N+](=O)[O-],mutagenic
+2687-25-4,Cc1cccc(N)c1N,mutagenic
+NOCAS_M514,CCOC(=O)C[C@H](SP(=S)(OC)OC)C(=O)OCC,non-mutagenic
+578-66-5,Nc1cccc2cccnc12,mutagenic
+5102-83-0,CC(=O)C(N=Nc1ccc(cc1Cl)c2ccc(N=NC(C(=O)C)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)C(=O)Nc4ccc(C)cc4C,non-mutagenic
+111-94-4,N#CCCNCCC#N,non-mutagenic
+78-84-2,CC(C)C=O,non-mutagenic
+24072-75-1,Nc1nc2cc(Cl)c(Cl)cc2s1,non-mutagenic
+637-69-4,COc1ccc(C=C)cc1,non-mutagenic
+66734-13-2,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC12C,non-mutagenic
+611-35-8,Clc1ccnc2ccccc12,mutagenic
+126983-60-6,COC1=CC(=O)c2c([nH]cc3c4cnccc4nc23)C1=O,mutagenic
+199536-84-0,ClCC1=C(Br)C(=O)OC1,mutagenic
+27833-64-3,CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24,non-mutagenic
+518-34-3,COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@@H]6N(C)CCc7cc(OC)c(OC)c(Oc(c1)c23)c67)ccc5OC)cc4,mutagenic
+23491-44-3,CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(O)cc6,non-mutagenic
+5908-27-0,OS(=O)(=O)C1=CC(=O)C(=O)c2ccccc12,mutagenic
+92569-06-7,Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ncc(s2)[N+](=O)[O-],non-mutagenic
+1758-73-2,NC(=N)S(=O)O,non-mutagenic
+63017-87-8,Cc1c(ccc2ccccc12)[N+](=O)[O-],mutagenic
+139259-97-5,CC(=O)ON(OCc1ccc(Br)cc1)C(=O)c2ccccc2,mutagenic
+6607-30-3,CP1(C)NP(C)(C)NP(C)(C)N1,non-mutagenic
+67634-00-8,CC(C)CCOCC(=O)OCC=C,non-mutagenic
+NOCAS_M498,Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H]1Cl,non-mutagenic
+93780-95-1,OC1C2OC2c3c(ccc4cc5ccc6ccccc6c5nc34)C1O,mutagenic
+50-28-2,C[C@]12CC[C@@H]3[C@@H](CCc4cc(O)ccc34)[C@H]1CC[C@@H]2O,non-mutagenic
+139-40-2,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,non-mutagenic
+60-51-5,CNC(=O)CSP(=S)(OC)OC,mutagenic
+54484-90-1,CC[N+]([O-])(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12,mutagenic
+30835-61-1,COc1cc2C(=O)CCc2c3c(C)cc4ccccc4c13,mutagenic
+938-73-8,CCOc1ccccc1C(=O)N,non-mutagenic
+61551-82-4,OS(=O)(=O)c1ccc2cc(Oc3ccc4cc(ccc4c3)S(=O)(=O)O)ccc2c1,non-mutagenic
+934-73-6,CS(=O)c1ccc(Cl)cc1,non-mutagenic
+99400-75-6,CCCCCCCC\C=C/CCCCCCCCN,mutagenic
+56-18-8,NCCCNCCCN,non-mutagenic
+111-41-1,NCCNCCO,mutagenic
+NOCAS_M134,COC(=O)[C@]12O[C@@]1(C)[C@@](O)(NC2=O)C(C)C,mutagenic
+64-67-5,CCOS(=O)(=O)OCC,mutagenic
+3571-31-1,COc1cc(O)c2C(=O)c3c(O)cc(C)cc3Cc2c1,mutagenic
+NOCAS_M488,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@]2(O)C#C,non-mutagenic
+NOCAS_M133,Cc1ccc(OC[C@H]2CO2)cc1,mutagenic
+159092-71-4,[O-][N+](=O)c1ccc2c3ccccc3cc(c2c1)[N+](=O)[O-],mutagenic
+58-27-5,CC1=CC(=O)c2ccccc2C1=O,mutagenic
+101-67-7,CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1,non-mutagenic
+89-59-8,Cc1ccc(Cl)cc1[N+](=O)[O-],non-mutagenic
+59901-89-2,O=C([C@@H]1CO1)c2ccc3OCOc3c2,mutagenic
+1551-44-6,CCCC(=O)OC1CCCCC1,non-mutagenic
+71424-66-3,CC1Cc2c(O)c(C)c3C4C(CCC(=C)c3c2C1=O)C4(C)C,non-mutagenic
+63710-09-8,CCC1(O)CC(OC2CC(C(OC3CC(O)C(O)C(C)O3)C(C)O2)N(C)C)c4c(O)c5C(=O)c6c(O)ccc(O)c6C(=O)c5cc4C1C(=O)OC,mutagenic
+124-19-6,CCCCCCCCC=O,non-mutagenic
+1982-67-8,CS(=N)(=O)CCC(N)C(=O)O,non-mutagenic
+98499-60-6,COc1ccccc1NCSC,mutagenic
+587-04-2,Clc1cccc(C=O)c1,non-mutagenic
+115217-02-2,CCC1=C(C(C)c2cc(O)ccc12)c3ccc(O)cc3,non-mutagenic
+26530-20-1,CCCCCCCCN1SC=CC1=O,non-mutagenic
+58-95-7,CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1,non-mutagenic
+20702-77-6,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc2O)cc1O,non-mutagenic
+253-52-1,c1ccc2cnncc2c1,non-mutagenic
+68041-18-9,OS(=O)(=O)OCc1c2ccccc2c3ccc4cccc5ccc1c3c45,mutagenic
+1074-12-0,O=CC(=O)c1ccccc1,mutagenic
+66041-61-0,Oc1ccc(cc1[N+](=O)[O-])c2ccc(O)c(c2)[N+](=O)[O-],non-mutagenic
+38612-16-7,[O-][N+](=O)c1cccc(COC(=O)c2ccccc2)c1,non-mutagenic
+109460-96-0,COC(=O)\C(=C\c1ccccc1Br)\C#N,non-mutagenic
+5408-55-9,[O-][N+](=O)c1ccc2c(oc3ccc(cc23)[N+](=O)[O-])c1,mutagenic
+35212-01-2,Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])N=[N+]([O-])c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+504-78-9,C1CSCN1,mutagenic
+120314-14-9,OCCc1cn(N=O)c2ccccc12,mutagenic
+62783-49-7,CN(Cc1cccc(C)c1)N=O,mutagenic
+126-30-7,CC(C)(CO)CO,non-mutagenic
+2893-78-9,ClN1C(=O)NC(=O)N(Cl)C1=O,non-mutagenic
+3695-86-1,COC(=O)\C(=C\c1occc1)\C#N,non-mutagenic
+14078-41-2,COc1cc(c(O)c(c1)C(C)(C)C)c2cc(OC)cc(c2O)C(C)(C)C,non-mutagenic
+150-13-0,Nc1ccc(cc1)C(=O)O,non-mutagenic
+13684-63-4,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,mutagenic
+140-10-3,OC(=O)\C=C\c1ccccc1,non-mutagenic
+619-24-9,[O-][N+](=O)c1cccc(c1)C#N,mutagenic
+55898-15-2,COc1cc2CCN(C)c3cc4cc5OCOc5cc4c(c1OC)c23,non-mutagenic
+51630-58-1,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3,non-mutagenic
+2216-15-1,CCN(CC)c1ccc(cc1)[N+](=O)[O-],mutagenic
+145142-71-8,CCCCON(OC(=O)C)C(=O)c1ccc(cc1)C(C)(C)C,mutagenic
+13417-43-1,C\C=C(/C)\CCl,mutagenic
+53940-49-1,COc1cc(CC2CO2)ccc1O,mutagenic
+64625-66-7,Cc1c2ccccc2cc3c4C5OC5C(O)C(O)c4ccc13,mutagenic
+109-86-4,COCCO,non-mutagenic
+163275-58-9,Fc1cc2ccccc2c3ncccc13,mutagenic
+56-49-5,Cc1ccc2cc3c(ccc4ccccc34)c5CCc1c25,mutagenic
+104953-00-6,CC1(CO1)c2ccc(cc2)C#N,mutagenic
+55302-96-0,Cc1ccc(NCCO)cc1O,non-mutagenic
+496-14-0,C1OCc2ccccc12,mutagenic
+125369-82-6,Fc1ccc(cc1)\C(=C\C=C\c2ccccc2)\C#N,mutagenic
+133762-82-0,COC1=NC(=O)N(CC(O)CN=N#N)C=C1,mutagenic
+19881-18-6,[O-][N+](=O)c1ccc(Oc2ccc(cc2)N=C=S)cc1,mutagenic
+79-29-8,CC(C)C(C)C,non-mutagenic
+215-62-3,c1ccc2nc3c4ccccc4c5ccccc5c3cc2c1,mutagenic
+70-00-8,OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(=O)NC2=O)C(F)(F)F,mutagenic
+100-61-8,CNc1ccccc1,non-mutagenic
+473-90-5,OC(=O)C(=O)C(=O)O,non-mutagenic
+202-98-2,C1c2cccc3ccc4c5ccccc5cc1c4c23,mutagenic
+128753-90-2,CC(=O)Oc1ccc2c(OC3(C)OOC23C)c1,mutagenic
+1777-84-0,CCOc1ccc(NC(=O)C)cc1[N+](=O)[O-],mutagenic
+16219-75-3,C\C=C\1/C[C@H]2C[C@@H]1C=C2,non-mutagenic
+132742-01-9,[O-][N+](=O)c1ccc2ccc3c4CCC=Cc4cc5ccc1c2c35,mutagenic
+136112-71-5,Nc1ncnc2c1nc(c3ccc(cc3)[N+](=O)[O-])n2c4ccc(cc4)[N+](=O)[O-],mutagenic
+100-64-1,ON=C1CCCCC1,mutagenic
+113124-70-2,COC1=CC(=O)c2c([nH]cc3c4ccccc4nc23)C1=O,mutagenic
+539-21-9,NC(=N)NNc1ccc(cc1)N=NC(=S)N,mutagenic
+3697-30-1,CCc1c2ccccc2cc3c1ccc4ccccc34,mutagenic
+78411-56-0,Cc1cnc2c(ccc3c2nc(N)n3C)n1,mutagenic
+14925-39-4,BrC(=C)C=O,mutagenic
+3741-15-9,[O-][N+](=O)c1ccnc2ccccc12,mutagenic
+166664-83-1,Cn1c(N)nc2nc3ncccc3cc12,non-mutagenic
+57-27-2,CN1CCC23C4Oc5c(O)ccc(CC1C2C=CC4O)c35,non-mutagenic
+78448-08-5,Oc1ccc2ccc3[nH]c4ccc5ccccc5c4c3c2c1,mutagenic
+112-30-1,CCCCCCCCCCO,non-mutagenic
+36712-35-3,[O-][N+](=O)c1ccc(c2ccccc2[N+](=O)[O-])c(c1)[N+](=O)[O-],mutagenic
+1711-06-4,Cc1cccc(c1)C(=O)Cl,mutagenic
+90301-59-0,OCC1OC(CC1O)N2C=C(CCCl)C(=O)NC2=O,mutagenic
+89795-79-9,Nc1cccc2cnsc12,mutagenic
+226237-61-2,COc1c2ccoc2[n+]([O-])c3ccccc13,non-mutagenic
+NOCAS_M104,COc1cc2O[C@@H]3OC=C[C@H]3c2c4Oc5cccc(O)c5C(=O)c14,mutagenic
+107-64-2,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC,non-mutagenic
+49792-23-6,CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(=O)O)C2C1)C(=O)O,non-mutagenic
+17722-52-0,OC(=O)CCC(=O)Nc1ccc(Cl)cc1,non-mutagenic
+73931-96-1,OC(Cn1ccnc1)c2ccc(CCc3ccccc3)cc2,non-mutagenic
+126-73-8,CCCCOP(=O)(OCCCC)OCCCC,non-mutagenic
+56656-97-4,COC(=O)\C(=C\c1oc(Br)cc1)\C#N,non-mutagenic
+137-08-6,CC(C)(CO)C(O)C(=O)NCCC(=O)O,non-mutagenic
+1086-00-6,ClCc1ccc2ccc3cccc4ccc1c2c34,mutagenic
+97576-08-4,O[C@@H]1C=Cc2c(cc3ccc4c(ccc5ccc2c3c45)[N+](=O)[O-])[C@H]1O,mutagenic
+91-19-0,c1ccc2nccnc2c1,mutagenic
+39653-72-0,N#CC1=Cc2cccc3cccc1c23,mutagenic
+548-08-3,CN1CCc2cc3OCOc3c4c5ccccc5CC1c24,mutagenic
+18172-67-3,CC1(C)C2CCC(=C)C1C2,non-mutagenic
+57-67-0,NC(=N)NS(=O)(=O)c1ccc(N)cc1,non-mutagenic
+6257-64-3,CN(C)c1ccc(cc1)N=Nc2ccc(cc2)N(C)C,non-mutagenic
+1250-95-9,CC(C)CCCC(C)C1CCC2C3CC4OC45CC(O)CCC5(C)C3CCC12C,mutagenic
+136861-00-2,Nc1cc(c(c2ccccc2)c(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+540-51-2,OCCBr,mutagenic
+2846-29-9,CC(C)CCCC(C)C1CCC2C3C(OO)C=C4CC(O)CCC4(C)C3CCC12C,mutagenic
+NOCAS_M36,C[C@@H](O)CN(C)c1ccc(NN)nn1,mutagenic
+92-69-3,Oc1ccc(cc1)c2ccccc2,mutagenic
+14901-07-6,CC(=O)\C=C/C1=C(C)CCCC1(C)C,non-mutagenic
+67508-87-6,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@@H](O)[C@H](C)O5)N(C)C)c4c(O)c3C(=O)c12)C(=O)C,mutagenic
+97-52-9,COc1cc(ccc1N)[N+](=O)[O-],mutagenic
+NOCAS_M411,C\C=C/1\C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([O-])CC[C@@H](OC1=O)[C@@H]23,non-mutagenic
+84305-41-9,COC1(NC(=O)CSCC(N)C(=O)O)C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C,non-mutagenic
+131206-89-8,CN(C)CCCN1C=CN(C)C1\C=N\O,non-mutagenic
+129812-29-9,CC12OOC1(C)c3c(O2)ccc4ccccc34,non-mutagenic
+131862-19-6,CN(C)CCNC(=O)c1cccc2nc(oc12)c3ccccc3,non-mutagenic
+627-30-5,OCCCCl,mutagenic
+40180-04-9,OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,non-mutagenic
+26446-35-5,CC(=O)OC[C@H](O)CO,mutagenic
+625-45-6,COCC(=O)O,non-mutagenic
+131-91-9,Oc1ccc2ccccc2c1N=O,non-mutagenic
+143922-97-8,Cc1c(N)cccc1N=Nc2cccc(N)c2C,mutagenic
+51-28-5,Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+5216-25-1,Clc1ccc(cc1)C(Cl)(Cl)Cl,mutagenic
+32116-25-9,CC(=O)c1ccc([nH]1)[N+](=O)[O-],mutagenic
+133762-78-4,Nc1ncnc2c1cnn2CC(O)CN=N#N,mutagenic
+98-96-4,NC(=O)c1cnccn1,non-mutagenic
+67737-62-6,OC1C2OC2c3c(ccc4ccccc34)C1O,mutagenic
+17831-71-9,C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,non-mutagenic
+27746-63-0,Clc1cc(cc(Cl)c1Cl)N2C(=O)CCC2=O,non-mutagenic
+106264-79-3,CSc1cc(SC)c(N)c(C)c1N,mutagenic
+644-21-3,CCN(N)c1ccccc1,mutagenic
+112-36-7,CCOCCOCCOCC,non-mutagenic
+99675-03-3,COP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,non-mutagenic
+110-05-4,CC(C)(C)OOC(C)(C)C,non-mutagenic
+77-46-3,CC(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(NC(=O)C)cc2,non-mutagenic
+117760-93-7,Nc1cc2c3C=C[C@@H](O)[C@H](O)c3ccc2c4ccccc14,mutagenic
+332397-22-5,N\C(=N/OS(=O)(=O)O)\c1ccccc1,non-mutagenic
+29852-26-4,ClCc1cc2cccc3ccc4c5ccccc5cc1c4c23,mutagenic
+138-59-0,O[C@H]1CC(=C[C@@H](O)[C@@H]1O)C(=O)O,non-mutagenic
+96563-09-6,CC1c2cc(C)ccc2c3ccc(C)cc13,non-mutagenic
+105708-68-7,CC(=O)OC1Cc2ccc3ccc4cccc5cc1c2c3c45,mutagenic
+2832-40-8,CC(=O)Nc1ccc(cc1)N=Nc2cc(C)ccc2O,mutagenic
+4543-63-9,CNC(=O)NOC(=O)NC,mutagenic
+1120-71-4,O=S1(=O)CCCO1,mutagenic
+147293-14-9,Cn1c(N)nc2c3cnccc3ccc12,mutagenic
+132059-51-9,OC1OC(=O)C(=C1C(Cl)Br)Cl,mutagenic
+126420-94-8,Cc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,mutagenic
+1135-14-4,Nc1ccc(Sc2ccccc2)cc1,mutagenic
+2508-23-8,CC(=O)N(O)c1ccc2ccccc2c1,mutagenic
+14308-65-7,CNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+128714-76-1,[O-][N+](=O)c1ccc2ccc3c4ccccc4c(c5ccc1c2c35)[N+](=O)[O-],mutagenic
+5410-97-9,[O-][N+](=O)c1ccc2c(oc3ccccc23)c1,mutagenic
+628-02-4,CCCCCC(=O)N,non-mutagenic
+161696-98-6,CNc1ccc2nccnc2c1C,mutagenic
+2403-28-3,O=C(\C=C\c1ccc(cc1)c2ccccc2)c3ccccc3,non-mutagenic
+56961-79-6,Cc1c(Cl)cnc2ccccc12,non-mutagenic
+42011-48-3,[O-][N+](=O)c1oc(cc1)c2csc(NC(=O)C(F)(F)F)n2,mutagenic
+55-98-1,CS(=O)(=O)OCCCCOS(=O)(=O)C,mutagenic
+39965-42-9,CC(C)(C)NC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+NOCAS_M229,CCOC[C@H]1CO1,mutagenic
+36504-65-1,O1[C@@H]2C=Cc3c(cc4ccc5cccc6ccc3c4c56)[C@H]12,mutagenic
+80-07-9,Clc1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2,non-mutagenic
+512-56-1,COP(=O)(OC)OC,mutagenic
+3308-64-3,Cc1ccc2cc3c(ccc4ccccc34)c5CC(O)c1c25,non-mutagenic
+99523-58-7,Cc1ccc2nsc(NC(=O)C(Cl)Cl)c2c1,mutagenic
+626-16-4,ClCc1cccc(CCl)c1,non-mutagenic
+67019-29-8,O=C(Nc1ccccc1)Nc2snc3ccccc23,non-mutagenic
+25973-55-1,CCC(C)(C)c1cc(c(O)c(c1)C(C)(C)CC)n2nc3ccccc3n2,non-mutagenic
+17455-26-4,C1CCC2OCCOCCOCCOCCOC3CCCCC3OCCOCCOCCOCCOC2C1,non-mutagenic
+19785-01-4,COc1ccc(OC)c(\C=C\C)c1,non-mutagenic
+599-79-1,OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3,non-mutagenic
+253-53-2,c1cc2cnncc2cn1,non-mutagenic
+25377-72-4,CC\C=C\C,non-mutagenic
+13345-23-8,Oc1ccc2ccc3cc4ccccc4c5ccc1c2c35,mutagenic
+6606-59-3,CC(=C)C(=O)OCCCCCCOC(=O)C(=C)C,non-mutagenic
+93-08-3,CC(=O)c1ccc2ccccc2c1,non-mutagenic
+532-27-4,ClCC(=O)c1ccccc1,non-mutagenic
+105735-71-5,[O-][N+](=O)c1cccc2c3ccc(c4cccc(c12)c34)[N+](=O)[O-],mutagenic
+115340-67-5,OC(=O)\C(=C(/C=O)\C(Cl)Cl)\Cl,mutagenic
+521-31-3,Nc1cccc2c(O)nnc(O)c12,non-mutagenic
+99523-60-1,CCC(=O)Nc1snc2ccc(C)cc12,non-mutagenic
+39638-73-8,NC1=NC(=O)N(C=C1O)C2OC(CO)C(O)C2O,non-mutagenic
+81-11-8,Nc1ccc(\C=C/c2ccc(N)cc2S(=O)(=O)O)c(c1)S(=O)(=O)O,non-mutagenic
+569-57-3,COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl,non-mutagenic
+38777-13-8,CC(C)Oc1ccccc1OC(=O)N(C)N=O,mutagenic
+115664-55-6,Oc1ccc2c(ccc3c4ccccc4c1c23)[N+](=O)[O-],mutagenic
+NOCAS_M493,CC(C)[C@@H]1CC=C(C)[C@H]2CC=C(C)C[C@H]12,non-mutagenic
+614-00-6,CN(N=O)c1ccccc1,mutagenic
+131862-20-9,CN(C)CCNC(=O)c1cccc2oc(nc12)c3ccccc3,non-mutagenic
+NOCAS_M103,CCCC[C@@H](CC)COC(=O)c1ccc(N(C)C)c(c1)[N+](=O)[O-],mutagenic
+35367-38-5,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,non-mutagenic
+38134-58-6,NC(CCC(=O)NC(CSC(=O)NCCCl)C(=O)NCC(=O)O)C(=O)O,mutagenic
+96918-15-9,o1ccc2cc3ccc4cccc5ccc(c12)c3c45,mutagenic
+3365-85-3,Nc1ccc(cc1)c2ccc(cc2)c3ccc(N)cc3,mutagenic
+480-19-3,COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2,non-mutagenic
+107-46-0,C[Si](C)(C)O[Si](C)(C)C,non-mutagenic
+124-26-5,CCCCCCCCCCCCCCCCCC(=O)N,non-mutagenic
+115781-42-5,Cc1cnc2ccc3c(nc(NC4OC(C(O)C(O)C4O)C(=O)O)n3C)c2n1,non-mutagenic
+1719-53-5,CC[Si](Cl)(Cl)CC,non-mutagenic
+1024-41-5,Cc1ccc(cc1)S(=O)(=O)OCc2ccccc2,non-mutagenic
+497-56-3,Cc1c(O)cc(cc1[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+5003-48-5,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(=O)C)cc1,non-mutagenic
+1165-39-5,COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(CCOC5=O)c14,mutagenic
+118517-21-8,CC(C)CCCC(C)C1CCC2C3CC4N(N5C(=O)c6ccccc6C5=O)C47CC(Cl)CCC7(C)C3CCC12C,non-mutagenic
+111017-06-2,COc1cc2CCN(C=O)c3cc4ccccc4c(c1OC)c23,mutagenic
+286-99-7,C1CCCCCC2OC2CCCC1,non-mutagenic
+50438-75-0,CN(C)c1ccc(CCO)cc1,mutagenic
+101489-26-3,Oc1cccc2Oc3cc4OC5OCCC5c4c(O)c3C(=O)c12,non-mutagenic
+155798-37-1,CCN(CCCl)c1ccc(OCCCCCNc2c3ccccc3nc4ccccc24)cc1,mutagenic
+17526-33-9,CC(=O)OCc1c2ccccc2cc3ccc4ccccc4c13,mutagenic
+59-00-7,OC(=O)c1cc(O)c2cccc(O)c2n1,non-mutagenic
+872-50-4,CN1CCCC1=O,non-mutagenic
+573-56-8,Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+75-86-5,CC(C)(O)C#N,non-mutagenic
+NOCAS_M481,CC(C)C[C@@H](C)N,non-mutagenic
+51-45-6,NCCc1c[nH]cn1,non-mutagenic
+1596-84-5,CN(C)NC(=O)CCC(=O)O,non-mutagenic
+575-44-0,Oc1ccc2c(O)cccc2c1,mutagenic
+314-13-6,Cc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)O)S(=O)(=O)O)c(C)c4,mutagenic
+151751-83-6,CCOC(=O)N(CCC=O)N=O,mutagenic
+27762-78-3,CCOC(C)C(=O)C(O)O,mutagenic
+25584-83-2,CC(O)COC(=O)C=C,non-mutagenic
+87436-71-3,OC1C=Cc2c(Br)c3ccc4ccccc4c3cc2C1O,non-mutagenic
+93-45-8,Oc1ccc(Nc2ccc3ccccc3c2)cc1,non-mutagenic
+6358-53-8,COc1ccc(OC)c(c1)N=Nc2c(O)ccc3ccccc23,mutagenic
+26538-44-3,C[C@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,non-mutagenic
+602-38-0,[O-][N+](=O)c1cccc2cccc(c12)[N+](=O)[O-],mutagenic
+309-36-4,CCC#C[C@@H](C)[C@@]1(CC=C)C(=O)NC(=O)N(C)C1=O,non-mutagenic
+139259-94-2,CC(=O)ON(OCc1ccc(C)cc1)C(=O)c2ccccc2,mutagenic
+114451-08-0,Cn1c(nc2c3cccnc3ccc12)[N+](=O)[O-],mutagenic
+2784-86-3,CC(=O)Nc1ccc2c(Cc3ccccc23)c1O,non-mutagenic
+50834-39-4,CSCCC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,non-mutagenic
+111753-73-2,COc1ccc(cc1)C(=C(CCC(=O)O)C#N)c2ccc(OC)cc2,non-mutagenic
+27602-80-8,COc1ccc(CC2CO2)cc1OC,mutagenic
+117760-95-9,[O-][N+](=O)c1ccccc1SS\C(=C(/Cl)\C(=C(Cl)Cl)Cl)\Cl,mutagenic
+173428-76-7,CC(=O)c1ccc2N=C3N(Cc2c1)C(=O)c4ccccc34,mutagenic
+NOCAS_M528,O=C(C1CCCCC1)N2C[C@H]3N(CCc4ccccc34)C(=O)C2,non-mutagenic
+96563-10-9,CC1c2cc(F)ccc2c3ccc(F)cc13,mutagenic
+1892-54-2,Nc1ccc2ccc3ccccc3c2c1,mutagenic
+139259-95-3,CC(=O)ON(OCc1ccc(cc1)c2ccccc2)C(=O)c3ccccc3,mutagenic
+1174-72-7,O(c1ccccc1)[Si](Oc2ccccc2)(Oc3ccccc3)Oc4ccccc4,non-mutagenic
+187585-43-9,COc1ccc(cc1[N+](=O)[O-])C2=C(C(=O)c3ccccc3O2)[N+](=O)[O-],mutagenic
+1912-31-8,CCCOS(=O)(=O)C,mutagenic
+603-83-8,Cc1c(N)cccc1[N+](=O)[O-],mutagenic
+580-17-6,Nc1cnc2ccccc2c1,mutagenic
+58-85-5,OC(=O)CCCCC1SCC2NC(=O)NC12,non-mutagenic
+614-45-9,CC(C)(C)OOC(=O)c1ccccc1,mutagenic
+34798-80-6,CC(=O)C1(CCNCC1)c2ccccc2,non-mutagenic
+38579-27-0,NCCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)O,non-mutagenic
+87-90-1,ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O,non-mutagenic
+122367-97-9,CC1CC2C(Cc3cn(CC4CC4)c5cc(Br)cc2c35)N(C)C1,non-mutagenic
+14692-41-2,Cn1cnc2c3cccnc3ccc12,mutagenic
+126370-96-5,Clc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,mutagenic
+51787-75-8,Nc1cc(ccc1c2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+74-85-1,C=C,non-mutagenic
+130-17-6,Cc1ccc2nc(sc2c1S(=O)(=O)O)c3ccc(N)cc3,mutagenic
+NOCAS_M137,OCN1[C@H](O)[C@@H](O)N(CO)C1=O,mutagenic
+97851-14-4,Oc1ccc(cc1[N+](=O)[O-])c2cccc(c2)[N+](=O)[O-],mutagenic
+102000-59-9,Nc1cccc(N)c1C(=O)O,mutagenic
+113058-38-1,Oc1ccc2c3ccccc3c4cc5ccccc5cc4c2c1,mutagenic
+106-38-7,Cc1ccc(Br)cc1,non-mutagenic
+3375-84-6,CC(O)CN1CC(C)OC1=O,non-mutagenic
+8047-99-2,CCNS(=O)(=O)c1ccccc1C,mutagenic
+85-84-7,Nc1ccc2ccccc2c1N=Nc3ccccc3,non-mutagenic
+612-57-7,Clc1ccc2ncccc2c1,mutagenic
+59901-90-5,CC(=O)O[C@H]([C@@H]1CO1)c2ccc3OCOc3c2,mutagenic
+141-32-2,CCCCOC(=O)C=C,non-mutagenic
+2921-88-2,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,non-mutagenic
+2107-76-8,CC1=CC(=O)Oc2cc(O)cc(O)c12,non-mutagenic
+117-02-2,Cc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,mutagenic
+122365-36-0,Nc1c2ncn(c2nc[n+]1[O-])C(c3ccccc3)(c4ccccc4)c5ccccc5,mutagenic
+1672-88-4,[O-][N+](=O)c1oc(\C=C\C=N\N2CC(=O)NC2=O)cc1,mutagenic
+21229-99-2,ONc1ccc(Sc2ccccc2)cc1,mutagenic
+294-93-9,C1COCCOCCOCCO1,non-mutagenic
+2417-77-8,BrCc1c2ccccc2cc3ccccc13,mutagenic
+42397-65-9,[O-][N+](=O)c1ccc2ccc3ccc(c4ccc1c2c34)[N+](=O)[O-],mutagenic
+3845-76-9,CN(C)CCCNC(=O)C=C,non-mutagenic
+23043-60-9,Nc1cccc2nc3ccccc3c(N)c12,mutagenic
+101043-65-6,[O-][N+](=O)c1ccc2ccc3c(ccc4ccc1c2c34)N=O,mutagenic
+100-01-6,Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+4531-49-1,COc1ccccc1NC(=O)C(N=Nc2ccc(cc2Cl)c3ccc(N=NC(C(=O)C)C(=O)Nc4ccccc4OC)c(Cl)c3)C(=O)C,non-mutagenic
+541-73-1,Clc1cccc(Cl)c1,non-mutagenic
+18868-66-1,CCc1c2ccccc2cc3ccc4ccccc4c13,non-mutagenic
+60687-93-6,CC(=O)NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(=O)O)c(C(=O)O)c4C(=O)c3c2O,non-mutagenic
+2373-98-0,Nc1ccc(cc1O)c2ccc(N)c(O)c2,mutagenic
+33301-41-6,CS(=O)(=O)OC1CN(C1)C(c2ccccc2)c3ccccc3,mutagenic
+60-23-1,NCCS,non-mutagenic
+35077-51-1,CN(C(=O)C)c1ccc(cc1)N=Nc2ccc(cc2)N(C)C(=O)C,non-mutagenic
+299-11-6,C[n+]1c2ccccc2nc3ccccc13,mutagenic
+5275-46-7,CC(C)(N=O)[N+](=O)[O-],mutagenic
+111-49-9,C1CCCNCC1,non-mutagenic
+591-17-3,Cc1cccc(Br)c1,non-mutagenic
+120-32-1,Oc1ccc(Cl)cc1Cc2ccccc2,non-mutagenic
+104-94-9,COc1ccc(N)cc1,mutagenic
+NOCAS_M122,CCOP(=O)(OCC)[C@@H](C)NC(=O)N(CCCl)N=O,mutagenic
+3062-57-5,[O-][N+](=O)c1ccc2[nH]c3c(cccc3c2c1)[N+](=O)[O-],mutagenic
+NOCAS_M440,C[C@@H](O)C(=O)O,non-mutagenic
+139953-77-8,OC(=O)c1ccc(\C=N\n2nnc3c4ccccc4nc3c2O)cc1,mutagenic
+95-19-2,CCCCCCCCCCCCCCCCCC1=NCCN1CCO,non-mutagenic
+2243-47-2,Nc1cccc(c1)c2ccccc2,mutagenic
+495-18-1,ONC(=O)c1ccccc1,mutagenic
+140-31-8,NCCN1CCNCC1,non-mutagenic
+1204-68-8,Cc1ccc(cc1)N(CCCl)CCCl,non-mutagenic
+132172-58-8,OC1C=Cc2c(C1O)c3ccccc3c4cc5ccccc5cc24,mutagenic
+146724-32-5,COC(=O)c1cc2ccc3cccnc3c2[nH]1,non-mutagenic
+120812-46-6,[O-][N+](=O)c1ccc2ccc3cccc4c5CCCCc5c1c2c34,mutagenic
+608-93-5,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,non-mutagenic
+965-52-6,Oc1ccc(cc1)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-],mutagenic
+138805-32-0,CC(=O)Nc1ccc(C)c(c1)N=[N+]([O-])c2cc(NC(=O)C)ccc2C,non-mutagenic
+315-22-0,C[C@H]1C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,non-mutagenic
+135673-14-2,CC(=O)Nc1ccc(Oc2ccc(cc2)N=O)cc1,mutagenic
+302-70-5,C[N+]([O-])(CCCl)CCCl,mutagenic
+136-85-6,Cc1ccc2[nH]nnc2c1,non-mutagenic
+185376-54-9,Cc1c(NO)cc(NO)cc1[N+](=O)[O-],mutagenic
+143603-81-0,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3ccc(C)cc3,non-mutagenic
+71382-49-5,N1C2C1c3cc4c(ccc5ccccc45)cc3c6ccccc26,mutagenic
+19190-80-8,COC(=O)C1OC1c2ccccc2,mutagenic
+98-94-2,CN(C)C1CCCCC1,non-mutagenic
+42308-20-3,CC(Br)C(=O)Nc1ccccc1,mutagenic
+96687-77-3,OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N2C(CSC2c3ccccc3O)C(=O)O)c4ccccc4O,non-mutagenic
+NOCAS_M314,CN1C[C@@H](C=C2[C@@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@@]5(C)O[C@]6(O)[C@H]7CCCN7C(=O)[C@@H](Cc8ccccc8)N6C5=O,non-mutagenic
+607-57-8,[O-][N+](=O)c1ccc2c(Cc3ccccc23)c1,mutagenic
+34834-67-8,CN1C(CC(O)C1=O)c2cccnc2,non-mutagenic
+19337-19-0,CC(=O)Nc1ccc(cc1)C(=O)\C=C\c2ccccc2,non-mutagenic
+892-21-7,[O-][N+](=O)c1ccc2c3ccccc3c4cccc1c24,mutagenic
+111-84-2,CCCCCCCCC,non-mutagenic
+128531-59-9,CCN(CC)C(=S)SSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,non-mutagenic
+603-50-9,CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3,non-mutagenic
+5850-89-5,Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(c1)S(=O)(=O)O,non-mutagenic
+104499-47-0,CNCCN(Cc1ccc(OC)cc1)c2ccccn2,non-mutagenic
+139953-95-0,CCCO\C=C\C=C\C=C\C=C\C=C\CC,mutagenic
+13551-87-6,COC[C@H](O)Cn1ccnc1[N+](=O)[O-],mutagenic
+3648-20-2,CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,non-mutagenic
+89300-15-2,CC\C=C\C=C\C=C\C=C\C=C\OCC(O)CO,mutagenic
+5166-35-8,CC(Cl)C(=C)C,mutagenic
+523-61-5,COc1c(C(=O)O)c(O)nc2ccccc12,non-mutagenic
+60-13-9,CC(N)Cc1ccccc1,non-mutagenic
+108-30-5,O=C1CCC(=O)O1,non-mutagenic
+495-48-7,[O-][N+](=Nc1ccccc1)c2ccccc2,mutagenic
+69245-38-1,CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=CC4=N)O)[C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)ccc(O)c7C(=O)c6cc5[C@H]1C(=O)OC,mutagenic
+97461-41-1,CC(C)(C)CNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+90-12-0,Cc1cccc2ccccc12,non-mutagenic
+3411-58-3,CCOC(=O)C(N)CS,mutagenic
+53737-95-4,O1C=C[C@H]2[C@@H]1Oc3ccccc23,mutagenic
+50-29-3,Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,non-mutagenic
+53478-38-9,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,mutagenic
+62-56-6,NC(=S)N,non-mutagenic
+95-83-0,Nc1ccc(Cl)cc1N,mutagenic
+77784-22-6,COc1ccc2c(cc3N(C)CCc4cc5OCOc5c2c34)c1OC,mutagenic
+23077-88-5,OCCOc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(OCCO)c(OCCO)c3)O,non-mutagenic
+10125-76-5,O=Nc1ccc(cc1)c2ccccc2,mutagenic
+102-70-5,C=CCN(CC=C)CC=C,non-mutagenic
+79-36-7,ClC(Cl)C(=O)Cl,mutagenic
+3722-54-1,COc1ccc2Oc3cc(OC)cc(OC)c3C(=O)c2c1,mutagenic
+1122-62-9,CC(=O)c1ccccn1,non-mutagenic
+139259-98-6,CC(=O)ON(OCc1ccc(cc1)[N+](=O)[O-])C(=O)c2ccccc2,mutagenic
+8062-14-4,Nc1cc(N)c(cc1N=Nc2ccc(cc2)S(=O)(=O)N)N=Nc3ccc(cc3)S(=O)(=O)N,mutagenic
+84506-41-2,COC(=O)C(C)CN=N#N,mutagenic
+66842-41-9,C1O[C@@H]1c2cc3c4ccccc4ccc3c5ccccc25,mutagenic
+100-75-4,O=NN1CCCCC1,mutagenic
+83473-93-2,CSCCC(=O)N1C(CSC1c2ccccc2O)C(=O)O,non-mutagenic
+101688-02-2,[O-][N+](=O)c1oc2ccc3cc(ccc3c2c1)N(CCCl)CCCl,mutagenic
+138331-98-3,OC1OC(CN=N#N)C(O)C(O)C1O,mutagenic
+26675-46-7,FC(F)OC(Cl)C(F)(F)F,non-mutagenic
+121-57-3,Nc1ccc(cc1)S(=O)(=O)O,non-mutagenic
+155164-60-6,ClC1=C(Cl)C(=O)N(N=C1)S(=O)(=O)c2ccc(Cl)cc2,non-mutagenic
+104-40-5,CCCCCCCCCc1ccc(O)cc1,non-mutagenic
+37597-20-9,COc1cc2CCN(Cc2cc1OC)N=O,mutagenic
+6379-69-7,C\C=C\C(=O)OC1CC2OC3C=C(C)C(=O)CC3(C)C1(C)C24CO4,non-mutagenic
+52101-49-2,CC(=O)c1oc(c(c2ccccc2)c1c3ccccc3)[N+](=O)[O-],mutagenic
+599-07-5,CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(=O)O)C2C1)C(=O)O,non-mutagenic
+491-64-5,COc1ccc2Oc3cc(O)cc(O)c3C(=O)c2c1,mutagenic
+130-80-3,CCC(=O)Oc1ccc(cc1)\C(=C(/CC)\c2ccc(OC(=O)CC)cc2)\CC,non-mutagenic
+710-25-8,NC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+124858-35-1,CC1CCc2c(N3CCC(O)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O,non-mutagenic
+111-02-4,CC(=CCC\C(=C/CC\C(=C/CC\C=C(\C)/CC\C=C(\C)/CCC=C(C)C)\C)\C)C,non-mutagenic
+58-15-1,CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2,mutagenic
+96-29-7,CC\C(=N/O)\C,mutagenic
+136-95-8,Nc1nc2ccccc2s1,non-mutagenic
+4813-50-7,CCCCOO,mutagenic
+24777-14-8,COc1cc(ccc1O)c2nc(c3ccccc3)c([nH]2)c4ccccc4,mutagenic
+396-01-0,Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3,non-mutagenic
+585-08-0,O1C2C1c3ccccc3c4ccccc24,mutagenic
+NOCAS_M94,C[C@@H]1[C@H](O)CCC2=CC(=O)[C@]3(O[C@H]3[C@@]12C)[C@H]4O[C@H]4CO,mutagenic
+89415-69-0,BrCCOC(=O)C(=O)OCCBr,mutagenic
+30461-65-5,Oc1cccc2Oc3c4[C@@H]5C=CO[C@H]5Oc4cc(O)c3C(=O)c12,mutagenic
+48134-75-4,C[n+]1ccc(cc1)c2ccccc2,non-mutagenic
+118-79-6,Oc1c(Br)cc(Br)cc1Br,non-mutagenic
+73536-69-3,COC(=O)c1cc(OC)c2OCOc2c1c3c4OCOc4c(OC)cc3C(=O)OC,non-mutagenic
+150446-00-7,Cc1c(\C=N\OCc2cccc(c2)[N+](=O)[O-])c3cc(ccc3n1Cc4ccccc4)[N+](=O)[O-],mutagenic
+4514-19-6,Cc1cc2c3ccccc3cc4ccc5cccc1c5c24,mutagenic
+280-57-9,C1CN2CCN1CC2,non-mutagenic
+458-37-7,COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O,non-mutagenic
+7576-88-7,Cc1nc2ccc(N)cc2nc1C,mutagenic
+NOCAS_M376,Cl[C@H]1C=C[C@@H]2[C@@H]1[C@@]3(Cl)C(=C(Cl)[C@]2(Cl)C3(Cl)Cl)Cl,non-mutagenic
+106532-77-8,[O-][N+](=O)c1cccc(c1)C(=O)\N=C\2/SN(C(=O)c3cccc(c3)[N+](=O)[O-])c4ccc(cc24)[N+](=O)[O-],mutagenic
+532-82-1,Nc1ccc(N=Nc2ccccc2)c(N)c1,mutagenic
+NOCAS_M326,C[C@@H](O)CO,non-mutagenic
+40809-41-4,CCC(CCCC(=O)O)COC(=O)c1ccccc1C(=O)O,non-mutagenic
+2148-31-4,CC(=O)NC(CS\C(=C\Cl)\Cl)C(=O)O,mutagenic
+106-63-8,CC(C)COC(=O)C=C,non-mutagenic
+345667-60-9,CCc1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+606-22-4,Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+75-99-0,CC(Cl)(Cl)C(=O)O,non-mutagenic
+133-07-3,ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O,mutagenic
+147-24-0,CN(C)CCOC(c1ccccc1)c2ccccc2,non-mutagenic
+219-08-9,C1C=Cc2c1ccc3c2ccc4ccccc34,mutagenic
+16430-32-3,CC(=O)OCc1c2ccccc2cc3ccccc13,mutagenic
+3121-61-7,COCCOC(=O)C=C,non-mutagenic
+35282-68-9,CN(C)c1ccc(cc1)N=Nc2ccccc2CO,mutagenic
+107-18-6,OCC=C,non-mutagenic
+4901-51-3,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,non-mutagenic
+121-60-8,CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,non-mutagenic
+84434-42-4,Cc1c(N)ccc(N=Nc2ccccc2)c1N,mutagenic
+111-24-0,BrCCCCCBr,mutagenic
+75-04-7,CCN,non-mutagenic
+107-07-3,OCCCl,mutagenic
+112-53-8,CCCCCCCCCCCCO,non-mutagenic
+1785-51-9,O=C1C=Cc2ccc3C(=O)C=Cc4ccc1c2c34,mutagenic
+149418-41-7,BrC1=C(Br)C(=O)OC1,mutagenic
+634-93-5,Nc1c(Cl)cc(Cl)cc1Cl,non-mutagenic
+191-30-0,c1ccc2c(c1)cc3ccc4cccc5c6ccccc6c2c3c45,mutagenic
+110-96-3,CC(C)CNCC(C)C,non-mutagenic
+88741-67-7,COc1ccc2C(=O)c3c(O)c(OC)cc4ccnc(c2c1)c34,mutagenic
+61-82-5,Nc1nc[nH]n1,non-mutagenic
+25413-02-9,CCOC(=O)CNC(=O)C(C)Br,mutagenic
+145531-22-2,NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4ccc(cc24)N=N#N)N=N#N)cc1,mutagenic
+74367-78-5,[O-][N+](=O)c1cc(CCl)cc(c1)[N+](=O)[O-],mutagenic
+NOCAS_M188,C[C@@H](O)[C@H](NC(=O)[C@H](C)[C@H](O)[C@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCN[C@H](C)c7ccccc7,mutagenic
+7756-96-9,CCCCOC(=O)c1ccccc1N,non-mutagenic
+16354-50-0,CCc1c2ccccc2c(C)c3c1ccc4ccccc34,non-mutagenic
+93673-32-6,C1C2=C3C=CC=CC3=CC4=C5OC5=C(C24)c6ccccc16,mutagenic
+2998-23-4,CCCCCOC(=O)C=C,non-mutagenic
+926-06-7,CC(C)OS(=O)(=O)C,mutagenic
+2422-79-9,Cc1c2ccccc2cc3ccc4ccccc4c13,mutagenic
+86853-97-6,O=C1c2ccc3ccccc3c2c4c1ccc5ccccc45,mutagenic
+59405-31-1,OS(=O)(=O)CNc1ccc(cc1)N=Nc2cccnc2,non-mutagenic
+477-73-6,Cc1cc2nc3cc(C)c(N)cc3[n+](c4ccccc4)c2cc1N,mutagenic
+69-09-0,CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13,non-mutagenic
+NOCAS_M393,COC(=C1[C@@H](C(=C(COC(=O)N)N=C1C)C(=O)OC(C)C)c2cccc(Cl)c2Cl)O,non-mutagenic
+16238-56-5,Cc1c2ccccc2c(CBr)c3ccc4ccccc4c13,mutagenic
+61788-44-1,C(=C\c1cccc(\C=C\c2ccccc2)c1)/c3ccccc3,non-mutagenic
+17024-19-0,[O-][N+](=O)c1ccc2ccc3ccccc3c2c1,mutagenic
+96287-03-5,Cc1cccn2c1nc3c(C)c(N)cnc23,mutagenic
+71422-67-8,Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c(Cl)c2,non-mutagenic
+NOCAS_M419,CCCCCCCCCCCCOC[C@H]1CO1,non-mutagenic
+114414-79-8,CC1C2C(=Nc3ccccc23)N(C)c4ccccc14,mutagenic
+3697-24-3,Cc1cc2ccccc2c3ccc4ccccc4c13,mutagenic
+844-26-8,Oc1c(Cl)cc(Cl)cc1S(=O)c2cc(Cl)cc(Cl)c2O,mutagenic
+14160-38-4,CC(C)(C)C1=CC(=O)C=C(C1=O)C2=CC(=O)C=C(C2=O)C(C)(C)C,mutagenic
+2444-36-2,OC(=O)Cc1ccccc1Cl,non-mutagenic
+26266-68-2,CCC(CCC=C)C=O,non-mutagenic
+1698-60-8,NC1=C(Cl)C(=O)N(N=C1)c2ccccc2,non-mutagenic
+20830-81-3,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C,mutagenic
+67464-46-4,N1C2C1c3ccccc3c4ccccc24,mutagenic
+NOCAS_M125,O1[C@@H]2[C@H]1c3c4ccccc4cc5c6ccccc6cc2c35,mutagenic
+60-93-5,COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1,non-mutagenic
+91687-67-1,CC(Br)C(=O)NCc1ccc(Cl)cc1,mutagenic
+70955-02-1,NNC(=O)CNc1ccc2ccccc2c1,non-mutagenic
+138542-40-2,[O-][N+](=O)c1cc2ccc3cc4ccccc4c5ccc(c1)c2c35,mutagenic
+105427-01-8,CC1(CO1)C(=O)Nc2ccccc2,mutagenic
+66-22-8,Oc1ccnc(O)n1,non-mutagenic
+162050-11-5,COC(=O)C1O\C(=N/O)\C(=C1Cl)Cl,non-mutagenic
+97546-74-2,CC1(C)CC(C(=O)NC(CO)C(O)CO)C(C)(C)[N+]1=O,non-mutagenic
+88492-34-6,Nc1ncnc2c1ncn2CC(O)CN=N#N,mutagenic
+17528-53-9,OC(=O)COc1ccc(cc1)N(CCCl)CCCl,mutagenic
+103616-17-7,OC(=O)C1=C(O)C(=O)C=CO1,non-mutagenic
+602-01-7,Cc1cccc(c1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+128753-91-3,CC(=O)Oc1ccc2OC3(C)OOC3(C)c2c1,mutagenic
+107097-80-3,CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,non-mutagenic
+30418-53-2,C=CC(=O)c1ccc2OCOc2c1,non-mutagenic
+469-83-0,C[C@@]12CCc3occc3C1CC[C@@]45CC(CCC24)C(O)(CO)C5,non-mutagenic
+65847-03-2,COc1c2ccoc2nc3c(O)c4OCOc4c(CC=C(C)C)c13,non-mutagenic
+696-54-8,O\N=C\c1ccncc1,non-mutagenic
+33979-15-6,CC1\C=C(\C=C)/C(=O)OC2CC[N+]3(C)CC=C(COC(=O)C1(C)OC(=O)C)C23O,mutagenic
+142-84-7,CCCNCCC,non-mutagenic
+NOCAS_M37,N[C@H](CCC(=O)N[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O,mutagenic
+33203-82-6,CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC,mutagenic
+109143-20-6,COc1ccc(N(CCCl)CCCl)c2cc(oc12)[N+](=O)[O-],mutagenic
+124617-85-2,CCCCCCCCON(OC(=O)C)C(=O)c1ccccc1,mutagenic
+6795-16-0,COc1cc2OC3OCCC3c2c4Oc5cccc(O)c5C(=O)c14,non-mutagenic
+531-85-1,Nc1ccc(cc1)c2ccc(N)cc2,mutagenic
+625-86-5,Cc1oc(C)cc1,non-mutagenic
+16339-05-2,CCCCCN(CCCC)N=O,mutagenic
+98046-72-1,Cc1cccn2c1nc3c(C)c(NO)cnc23,mutagenic
+303-47-9,C[C@H]1Cc2c(Cl)cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,non-mutagenic
+97606-15-0,N1C2C1c3cscc3c4cscc24,mutagenic
+NOCAS_M191,Clc1ccc(CC[C@H]2CO2)cc1,mutagenic
+134959-60-7,Cc1ccc(\N=C\c2cccc3cccnc23)c(c1)C(=O)O,non-mutagenic
+121-69-7,CN(C)c1ccccc1,non-mutagenic
+253-73-6,c1cnc2cnncc2c1,non-mutagenic
+96-26-4,OCC(=O)CO,mutagenic
+100-21-0,OC(=O)c1ccc(cc1)C(=O)O,non-mutagenic
+20927-95-1,[O-][N+](=O)c1ccc2oc3ccccc3c2c1,mutagenic
+553-24-2,CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1,mutagenic
+114020-51-8,COc1cccc2c1CC(c3ccc4OCOc4c23)[N+](=O)[O-],mutagenic
+528-75-6,[O-][N+](=O)c1ccc(C=O)c(c1)[N+](=O)[O-],mutagenic
+6217-19-2,CCN(CC)c1ccc(cc1)[N+]#N,mutagenic
+121-14-2,Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+1912-24-9,CCNc1nc(Cl)nc(NC(C)C)n1,non-mutagenic
+162022-91-5,COc1nncc2ccncc12,non-mutagenic
+NOCAS_M308,N[C@@H](Cc1ccc(O)c(c1)[N+](=O)[O-])C(=O)O,non-mutagenic
+69658-91-9,CN(N=O)c1cccnc1,non-mutagenic
+101-72-4,CC(C)Nc1ccc(Nc2ccccc2)cc1,non-mutagenic
+151910-75-7,OC1C=Cc2c(ccc3cc4c(cc23)C(O)C(O)c5ccccc45)C1O,non-mutagenic
+4399-80-8,CC1(C)CC(C(=O)N)C(C)(C)N1O,non-mutagenic
+159092-69-0,[O-][N+](=O)c1ccc2c(ccc3ccc(cc23)[N+](=O)[O-])c1,mutagenic
+127-90-2,ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,mutagenic
+1222-98-6,[O-][N+](=O)c1ccc(\C=C\C(=O)c2ccccc2)cc1,mutagenic
+194-03-6,c1cc2ccc3cccc4ncc(c1)c2c34,mutagenic
+67411-86-3,OCc1cc2ccccc2c3ccc4ccccc4c13,mutagenic
+150446-03-0,Cc1c(\C=N\OCc2ccccc2)c3cc(ccc3n1Cc4cccc(c4)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+92-06-8,c1ccc(cc1)c2cccc(c2)c3ccccc3,non-mutagenic
+110-72-5,CCNCCN,non-mutagenic
+130942-88-0,Cc1c2ccccc2c(COS(=O)(=O)O)c3ccccc13,mutagenic
+113163-24-9,C1Cc2ccc3cccnc3c2C4OC14,mutagenic
+2045-52-5,CN(C)CCN(Cc1ccccc1)c2ccccc2,non-mutagenic
+112-92-5,CCCCCCCCCCCCCCCCCCO,non-mutagenic
+187585-11-1,COc1ccc(cc1N)C2=C(N)C(=O)c3ccccc3O2,mutagenic
+6807-96-1,Oc1cc(O)c2C(=O)c3c(O)c4[C@@H]5C=CO[C@@H]5Oc4cc3C(=O)c2c1,mutagenic
+98499-61-7,CSCNc1ccccc1C(=O)C,non-mutagenic
+531-75-9,OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O,non-mutagenic
+117-79-3,Nc1ccc2C(=O)c3ccccc3C(=O)c2c1,mutagenic
+98-30-6,CS(=O)(=O)c1ccc(O)c(N)c1,non-mutagenic
+118244-44-3,CC(=CCC\C(=C\CC\C(=C\C(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)\C)\C)C,non-mutagenic
+27729-95-9,COc1ccc(cc1)[C@H]2O[C@@H]2C(=O)c3ccccc3,mutagenic
+384-22-5,[O-][N+](=O)c1ccccc1C(F)(F)F,non-mutagenic
+16650-32-1,Fc1ccc(F)c2ncccc12,mutagenic
+24167-40-6,CCN(CC)CCn1nc2c3ccc(Cl)cc3Sc4c(CO)ccc1c24,mutagenic
+129665-16-3,[O-][n+]1c2ccccc2c3ccc4cccc5ccc1c3c45,mutagenic
+128669-18-1,CN1C=CN(CCOCC#C)C1\C=N\O,non-mutagenic
+105708-73-4,CC(=O)OCc1c2cccc3ccc4cc5cccc6ccc1c(c56)c4c23,mutagenic
+6795-27-3,CC(=O)N\N=C\C1=CN(O)c2ccccc2N1O,mutagenic
+NOCAS_M153,Cl[C@@H]1CN(C[C@H]1Cl)N=O,mutagenic
+2243-62-1,Nc1cccc2c(N)cccc12,mutagenic
+14919-77-8,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,mutagenic
+611-23-4,Cc1ccccc1N=O,mutagenic
+60877-91-0,Oc1cccc(\C=N\c2snc3ccccc23)c1,mutagenic
+835-71-2,Cc1ccc(cc1)c2oc3ccccc3n2,non-mutagenic
+14204-98-9,CNc1ccc2ncccc2c1N,non-mutagenic
+16169-16-7,ONc1ccc(cc1)[N+](=O)[O-],mutagenic
+122-80-5,CC(=O)Nc1ccc(N)cc1,mutagenic
+716-53-0,Clc1c2ccccc2cc3ccccc13,mutagenic
+NOCAS_M295,CCCCOC[C@H]1CO1,mutagenic
+85-98-3,CCN(C(=O)N(CC)c1ccccc1)c2ccccc2,non-mutagenic
+128-37-0,Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,non-mutagenic
+58-19-5,CC1CC2(C)C(CCC3C4CCC(O)C4(C)CCC23)CC1=O,non-mutagenic
+NOCAS_M559,CC[C@@H](C)N,non-mutagenic
+62573-57-3,CCC(CC)c1cccc(OC(=O)N(C)N=O)c1,mutagenic
+147974-61-6,CC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)C)ccc1N,mutagenic
+97-18-7,Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O,non-mutagenic
+25413-64-3,CCCCN(CCC)N=O,mutagenic
+116169-87-0,Cn1ccnc1N=O,mutagenic
+130536-37-7,O1C2C=Cc3ncccc3C12,non-mutagenic
+3688-79-7,COc1ccc2c3ccccc3C(=O)c4cccc1c24,mutagenic
+35945-34-7,CCN(CC)c1ccc(cc1)N=Nc2ccc(cc2C#N)[N+](=O)[O-],mutagenic
+57-92-1,CNC1C(O)C(O)C(CO)OC1OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O,mutagenic
+26093-31-2,CC1=CC(=O)Oc2cc(N)ccc12,non-mutagenic
+95331-48-9,CC(=O)N(O)c1ccc2ccc3cccc4ccc1c2c34,mutagenic
+90243-66-6,CC1SCC(NC1=O)C(=O)NC(Cc2c[nH]cn2)C(=O)N3CCCC3C(=O)N,non-mutagenic
+3366-61-8,CC(=O)Nc1ccc(cc1)c2ccc(N)cc2,mutagenic
+834-28-6,NC(=N)N=C(N)NCCc1ccccc1,non-mutagenic
+1155-38-0,Cc1c2C3OC3c4ccccc4c2cc5ccccc15,mutagenic
+132172-57-7,OC1C=Cc2c(C1O)c3cc4ccccc4cc3c5ccccc25,mutagenic
+NOCAS_M486,CCCC[C@@H](CC)COC(=O)CCCCCCCCC(=O)OC[C@H](CC)CCCC,non-mutagenic
+18024-11-8,Cc1ccc(C)c2c1c3ccccc3n2C,mutagenic
+36099-26-0,C1O[C@@H]1c2ccc(cc2)c3ccccc3,mutagenic
+527-17-3,CC1=C(C)C(=O)C(=C(C)C1=O)C,non-mutagenic
+106-42-3,Cc1ccc(C)cc1,non-mutagenic
+146-22-5,[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1,non-mutagenic
+6325-54-8,ClCc1c2ccccc2cc3c1ccc4ccccc34,mutagenic
+498-02-2,COc1cc(ccc1O)C(=O)C,non-mutagenic
+95-87-4,Cc1ccc(C)c(O)c1,non-mutagenic
+13345-62-5,Cc1c2ccccc2c(CCl)c3ccc4ccccc4c13,mutagenic
+314084-63-4,CCc1cc(cc(CC)c1N)c2ccccc2,non-mutagenic
+121625-58-9,CC1=CC2CCCCC2c3ccccc13,mutagenic
+110044-40-1,Cc1cc2c3C4OC4C(O)C(O)c3ccc2c5ccccc15,non-mutagenic
+71-23-8,CCCO,non-mutagenic
+2798-25-6,COc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1,mutagenic
+99-09-2,Nc1cccc(c1)[N+](=O)[O-],mutagenic
+16757-81-6,Cc1ccc2ccc3c4ccccc4cc5ccc1c2c35,mutagenic
+11042-64-1,COc1cc(\C=C\C(=O)OC2CCC34CC35CCC6(C)C(CCC6(C)C5CCC4C2(C)C)C(C)CCC=C(C)C)ccc1O,non-mutagenic
+7319-59-7,CC(=O)OC1Cc2c(C)ccc3cc4c(ccc5ccccc45)c1c23,mutagenic
+NOCAS_M186,C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@@H](O)[C@@H](C)NC(=O)[C@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@@H](N)C(=O)N)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCCN=C(N)N,mutagenic
+22181-94-8,CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2ncnc12,non-mutagenic
+NOCAS_M412,CCCCCCCCCCCCCC[C@H]1CO1,non-mutagenic
+70-34-8,[O-][N+](=O)c1ccc(F)c(c1)[N+](=O)[O-],mutagenic
+5381-79-3,Cn1cnc2ccc(cc12)[N+](=O)[O-],mutagenic
+57541-73-8,Br[C@H]1CCN(C[C@@H]1Br)N=O,mutagenic
+67019-20-9,CCC(=O)Nc1snc2ccccc12,non-mutagenic
+86-42-0,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,non-mutagenic
+69686-05-1,C[C@H]1O[C@@H](Oc2cc(O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,mutagenic
+67-66-3,ClC(Cl)Cl,non-mutagenic
+142713-63-1,COc1ccc(CNC(=O)C(C)Br)cc1,mutagenic
+477-30-5,CNC1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13,non-mutagenic
+118-74-1,Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,non-mutagenic
+67587-52-4,OC1CN(CCO1)N=O,mutagenic
+6943-00-6,Clc1ccc(cc1)N2C(=O)CCC2=O,non-mutagenic
+220168-45-6,Clc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,mutagenic
+6483-86-9,OS(=O)(=O)c1ccc2C(=O)c3c(cccc3[N+](=O)[O-])C(=O)c2c1,mutagenic
+10087-89-5,O=C(NC1CCCCC1)OC(C#C)(c2ccccc2)c3ccccc3,mutagenic
+10387-13-0,ClCc1c2ccccc2c(CCl)c3ccccc13,mutagenic
+55380-34-2,C[C@@H]1CN(C[C@H](C)N1N=O)N=O,mutagenic
+98-46-4,[O-][N+](=O)c1cccc(c1)C(F)(F)F,non-mutagenic
+111955-22-7,OC1COC(NCCc2c[nH]c3ccccc23)C(O)C1O,mutagenic
+327-97-9,O[C@H]1C[C@](O)(C[C@@H](OC(=O)\C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O,non-mutagenic
+116-66-5,Cc1c(cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C)[N+](=O)[O-],non-mutagenic
+133960-22-2,COC(=O)c1oc(N(O)C(=O)C)c(c2ccccc2)c1c3ccccc3,non-mutagenic
+NOCAS_M235,O[C@H]1CO[C@H]([C@H](O)[C@@H]1O)N(N=O)c2ccc(cc2)[N+](=O)[O-],mutagenic
+484-78-6,NC(CC(=O)c1cccc(O)c1N)C(=O)O,non-mutagenic
+50-00-0,C=O,mutagenic
+56222-35-6,O[C@@H]1CCN(C1)N=O,mutagenic
+132-27-4,Oc1ccccc1c2ccccc2,non-mutagenic
+18172-33-3,CC(=O)C1=C(O)C2C3C(Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O,mutagenic
+107673-65-4,[O-][N+](=O)C1=Cc2c3c1cccc3cc4ccc5ccccc5c24,mutagenic
+24930-41-4,c1ccc2c(c1)nc3ccc4cccc5ccc2c3c45,mutagenic
+52021-61-1,CC(=O)OCC[C@@H](C=O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O,mutagenic
+146795-26-8,COc1ccc(NC(=O)c2csc(c2)[N+](=O)[O-])cc1,mutagenic
+116-31-4,C\C(=C\C=O)\C=C/C=C(/C)\C=C/C1=C(C)CCCC1(C)C,mutagenic
+115655-93-1,CC(=CCC[C@@](C)(O)[C@H]1CCC=CC1=O)C,mutagenic
+43047-59-2,CCN(CC)CCn1nc2ccc(CO)c3c4ccc(Cl)cc4Sc1c23,mutagenic
+94-45-1,CCOc1ccc2nc(N)sc2c1,mutagenic
+1260-17-9,Cc1c(C(=O)O)c(O)cc2C(=O)c3c(O)c(O)c([C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)c3C(=O)c12,mutagenic
+1918-00-9,COc1c(Cl)ccc(Cl)c1C(=O)O,non-mutagenic
+56980-94-0,CC(=O)c1cc(N)ccc1OCC(O)CNC(C)(C)C,non-mutagenic
+16423-68-0,Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C24OC(=O)c5ccccc45)c1I,non-mutagenic
+1468-95-7,OCc1c2ccccc2cc3ccccc13,mutagenic
+75-75-2,CS(=O)(=O)O,non-mutagenic
+2050-92-2,CCCCCNCCCCC,non-mutagenic
+146-56-5,OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,non-mutagenic
+23043-62-1,Nc1ccc2nc3ccccc3c(N)c2c1,mutagenic
+7790-98-9,[O-]Cl(=O)(=O)=O,non-mutagenic
+98-55-5,CC1=CCC(CC1)C(C)(C)O,non-mutagenic
+2226-96-2,CC1(C)CC(O)CC(C)(C)N1O,mutagenic
+126370-99-8,COc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,mutagenic
+154-41-6,C[C@@H](N)[C@@H](O)c1ccccc1,non-mutagenic
+106-23-0,CC(CCC=C(C)C)CC=O,non-mutagenic
+6850-22-2,Cn1cc2ccc(cc2n1)[N+](=O)[O-],mutagenic
+73936-27-3,Fc1ccc(cc1)C(=O)[C@H]2O[C@@H]2c3ccccc3,mutagenic
+117-84-0,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,non-mutagenic
+17924-92-4,C[C@H]1CCCC(=O)CCC\C=C/c2cc(O)cc(O)c2C(=O)O1,non-mutagenic
+135-51-3,Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+89641-97-4,[O-][N+](=O)c1cccc2cnsc12,mutagenic
+852-20-0,Oc1c(Sc2cc(Cl)cc(c2O)[N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],non-mutagenic
+70021-99-7,[O-][N+](=O)c1ccc2ccc3cc4ccccc4c5ccc1c2c35,mutagenic
+139953-78-9,COC(=O)c1ccc(\C=N\n2nnc3c4ccccc4nc3c2O)cc1,mutagenic
+2746-81-8,CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,non-mutagenic
+96918-27-3,[O-][N+](=O)c1oc2cc3ccc4cccc5ccc(c2c1)c3c45,mutagenic
+86831-65-4,CCN(CC)N(O)N=O,mutagenic
+6287-38-3,Clc1ccc(C=O)cc1Cl,non-mutagenic
+75965-74-1,COc1ccc2c(ccc3oc(cc23)[N+](=O)[O-])c1,mutagenic
+16339-07-4,CN1CCN(CC1)N=O,mutagenic
+34049-50-8,CNc1ccc(cc1)N=Nc2ccc(NC)cc2,non-mutagenic
+6149-34-4,Nc1ccc(Nc2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+94-81-5,Cc1cc(Cl)ccc1OCCCC(=O)O,non-mutagenic
+110-80-5,CCOCCO,non-mutagenic
+632-79-1,Brc1c(Br)c(Br)c2C(=O)OC(=O)c2c1Br,non-mutagenic
+94-52-0,[O-][N+](=O)c1ccc2[nH]cnc2c1,mutagenic
+552-89-6,[O-][N+](=O)c1ccccc1C=O,mutagenic
+99-96-7,OC(=O)c1ccc(O)cc1,non-mutagenic
+68-22-4,CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C,non-mutagenic
+99-34-3,OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+24938-64-5,Nc1ccc(NC(=O)c2ccc(cc2)C(=O)O)cc1,non-mutagenic
+6029-82-9,C\C=C(/C)\C(=O)OC1CCN2CC=C(CO)C12,non-mutagenic
+79-01-6,ClC=C(Cl)Cl,non-mutagenic
+23245-64-9,[O-][N+](=O)c1cccc2c(cccc12)C#N,mutagenic
+41069-00-5,[O-][N+](=O)c1ccc(cc1)C(=O)[C@H]2O[C@@H]2c3ccccc3,mutagenic
+67-48-1,C[N+](C)(C)CCO,non-mutagenic
+130796-74-6,OCC1OC(C(O)C1O)n2cnc3c(NCC(O)COc4cccc5ccccc45)ncnc23,non-mutagenic
+58430-01-6,Cc1cc2nc3c(ccc4ccccc34)c(C)c2cc1C,mutagenic
+107-86-8,CC(=CC=O)C,non-mutagenic
+2648-51-3,ClC(=CC=O)Cl,mutagenic
+23703-14-2,C(C1CO1)c2ccc(cc2)c3ccccc3,mutagenic
+NOCAS_M539,CCCCCCCCCCCCCCCC[C@H]1CO1,non-mutagenic
+11012-59-2,C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)\C=C\C=C(\C)/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O,non-mutagenic
+118517-20-7,CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4N(N5C(=O)c6ccccc6C5=O)[C@@]47C[C@H](CC[C@]7(C)[C@H]3CC[C@]12C)OC(=O)C,mutagenic
+89-57-6,Nc1ccc(O)c(c1)C(=O)O,non-mutagenic
+603-34-9,c1ccc(cc1)N(c2ccccc2)c3ccccc3,non-mutagenic
+57333-96-7,CC(C)C(O)CCC(C)C1CCC2\C(=C\C=C\3/CC(O)CC(O)C3=C)\CCCC12C,non-mutagenic
+824-69-1,Oc1cc(Cl)c(O)cc1Cl,non-mutagenic
+77-99-6,CCC(CO)(CO)CO,non-mutagenic
+4861-85-2,CC(C)OC(=O)Cc1ccccc1,non-mutagenic
+104010-37-9,CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)\c4csc(N)n4,non-mutagenic
+7119-89-3,[O-][N+](=O)C(Cl)Cl,mutagenic
+87-25-2,CCOC(=O)c1ccccc1N,non-mutagenic
+38915-58-1,ClCCNCCCNc1c2ccccc2nc3c1ccc4cccnc34,mutagenic
+123442-39-7,COc1cc2OC(=C(O)C(=O)c2cc1OC)c3ccc(O)cc3,non-mutagenic
+120-66-1,CC(=O)Nc1ccccc1C,mutagenic
+143-67-9,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7C(O)(C(OC(=O)C)C8(CC)C=CCN9CCC67C89)C(=O)OC)C1,non-mutagenic
+110004-69-8,COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccc(cc3nc4c(C)cccc24)N=N#N,mutagenic
+17902-23-7,FC1=CN(C2CCCO2)C(=O)NC1=O,non-mutagenic
+151-56-4,C1CN1,mutagenic
+116355-84-1,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O,non-mutagenic
+92116-66-0,Cc1cnc2ccc3c(ncn3C)c2n1,non-mutagenic
+134109-02-7,OC1C=Cc2cc3c(ccc4ccccc34)c(Cl)c2C1O,non-mutagenic
+132-64-9,o1c2ccccc2c3ccccc13,non-mutagenic
+874-60-2,Cc1ccc(cc1)C(=O)Cl,mutagenic
+123-75-1,C1CCNC1,non-mutagenic
+4075-79-0,CC(=O)Nc1ccc(cc1)c2ccccc2,mutagenic
+2085-88-3,CC1(CO1)c2ccccc2,mutagenic
+1516-71-8,Cn1c(N=N#N)nc2c3ccccc3ccc12,mutagenic
+101821-43-6,NC(=N)c1ccc2c(N)c([nH]c2c1)C(=N)N,non-mutagenic
+NOCAS_M475,O[C@H]1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O,non-mutagenic
+64099-27-0,COc1nsc2c(N)cccc12,mutagenic
+592-62-1,CC(=O)OCN=[N+](C)[O-],non-mutagenic
+187537-22-0,CC(=O)NCC(O)COc1cccc2ccccc12,non-mutagenic
+17075-03-5,Nc1cc2cccc3ccc4cccc1c4c23,mutagenic
+463-04-7,CCCCCON=O,mutagenic
+109-21-7,CCCCOC(=O)CCC,non-mutagenic
+25013-16-5,COc1ccc(O)cc1C(C)(C)C,non-mutagenic
+87185-24-8,[O-][N+](=O)c1cc2cccc(c2cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+57409-54-8,CC(Br)(CO)CBr,non-mutagenic
+3033-77-0,C[N+](C)(C)CC1CO1,mutagenic
+128753-99-1,CC12OOC1(COC(=O)Nc3ccc(Cl)cc3)Oc4ccccc24,mutagenic
+109-02-4,CN1CCOCC1,non-mutagenic
+39781-21-0,Cc1ccc(cc1C)N=Nc2c(O)ccc3ccccc23,non-mutagenic
+58336-35-9,O=C1Oc2c3CCCN4CCCc(cc2C=C1)c34,mutagenic
+541-59-3,O=C1NC(=O)C=C1,mutagenic
+103393-70-0,ClCc1cc2c3ccccc3c4cccc(c1)c24,mutagenic
+125369-79-1,Clc1ccc(cc1)\C(=C\C=C\c2ccccc2)\C#N,mutagenic
+2586-60-9,Nc1ccc2cc(cc(O)c2c1N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5c(N)ccc6cc(cc(O)c56)S(=O)(=O)O)S(=O)(=O)O,mutagenic
+534-07-6,ClCC(=O)CCl,mutagenic
+134308-13-7,Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+](=O)[O-],non-mutagenic
+1239-45-8,CC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14,mutagenic
+159092-74-7,[O-][N+](=O)c1cccc2cc(c3ccccc3c12)[N+](=O)[O-],mutagenic
+502-65-8,CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)\C)C,non-mutagenic
+64808-48-6,OC(=O)c1ccccc1Nc2cc(Cl)ccc2C(=O)O,non-mutagenic
+108-73-6,Oc1cc(O)cc(O)c1,non-mutagenic
+72-14-0,Nc1ccc(cc1)S(=O)(=O)Nc2nccs2,non-mutagenic
+13164-04-0,CC(C)(O)C1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C,mutagenic
+2457-47-8,Clc1cncc(Cl)c1,non-mutagenic
+100129-07-5,CC(Br)C(=O)N(C)Cc1ccccc1,non-mutagenic
+756-79-6,COP(=O)(C)OC,non-mutagenic
+67-64-1,CC(=O)C,non-mutagenic
+31698-14-3,OC[C@H]1O[C@H]2[C@@H](OC3=NC(=N)C=CN23)[C@@H]1O,non-mutagenic
+60-24-2,OCCS,non-mutagenic
+736-31-2,[O-][N+](=O)c1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+70786-65-1,CC(=O)N(O)c1ccccc1C,mutagenic
+64810-99-7,OS(=O)(=O)Oc1ccc2ccc3cc4ccccc4c5ccc1c2c35,mutagenic
+NOCAS_M247,CC(C)(C)OC(=O)[C@H](N)CN=[N+]=[N-],mutagenic
+16452-01-0,COc1cc(N)ccc1C,mutagenic
+110520-17-7,c1ccc2c(c1)c3ccccc3c4cc5cnccc5cc24,mutagenic
+132663-51-5,CCC(=O)OCc1ccccc1[N+](=O)[O-],non-mutagenic
+158729-22-7,Clc1ccccc1NS(=O)(=O)c2cccc3cccnc23,non-mutagenic
+148193-30-0,Nc1ccc2snc(Cl)c2c1,mutagenic
+26921-17-5,CC(C)(C)NCC(O)COc1nsnc1N2CCOCC2,non-mutagenic
+106671-91-4,Clc1ccc(cc1)c2nc3sccn3c2N=O,mutagenic
+128753-94-6,OCC12OOC1(CO)c3ccccc3O2,non-mutagenic
+NOCAS_M136,CC[C@@H](C)NC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+84-65-1,O=C1c2ccccc2C(=O)c3ccccc13,mutagenic
+64201-63-4,O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)C(=O)O)N(O)c2ccc(cc2)c3ccccc3,mutagenic
+484-29-7,COc1c2ccoc2nc3ccccc13,mutagenic
+121010-10-4,CC(C)(C)NCC(O)COc1ccccc1C2=CCCC2,non-mutagenic
+4635-87-4,C\C=C\CC#N,non-mutagenic
+41093-60-1,C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)O,non-mutagenic
+74-96-4,CCBr,mutagenic
+10228-40-7,Cc1cc(O)c2C(=O)c3c(O)c(O)c(O)cc3C(=O)c2c1,non-mutagenic
+NOCAS_M168,C[C@@H](O)CBr,mutagenic
+109875-47-0,Nc1nc(nc2c1ncn2C3OC(CO)C(O)C3O)c4cccc(c4)[N+](=O)[O-],mutagenic
+188699-57-2,COc1nc2cccc(CBr)c2nc1OC,mutagenic
+51938-12-6,CCCN(CCCCO)N=O,mutagenic
+32066-79-8,Cc1ccc(cc1)[N+]#N,mutagenic
+23282-20-4,CC1=CC2OC3C(O)C(O)C(C)(C34CO4)C2(CO)C(O)C1=O,non-mutagenic
+612-23-7,[O-][N+](=O)c1ccccc1CCl,mutagenic
+24385-10-2,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(O)c4c(O)c3C(=O)c12)C(=O)CO,mutagenic
+166546-20-9,CN1CCN(CC1)c2ccc3[nH]c(Cc4ccc5[nH]c(nc5c4)c6ccc(cc6)N(CCCl)CCCl)nc3c2,non-mutagenic
+624-83-9,CN=C=O,non-mutagenic
+64-69-7,OC(=O)CI,mutagenic
+13345-21-6,Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35,mutagenic
+106-97-8,CCCC,non-mutagenic
+161696-99-7,CNc1ccc2nc(C)cnc2c1C,mutagenic
+1488-21-7,C1CC23OC2(C1)C=CC=C3,mutagenic
+135086-91-8,Oc1c2nc3ccccc3c2nnn1\N=C\c4ccc(cc4)[N+](=O)[O-],mutagenic
+83-44-3,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,mutagenic
+92-66-0,Brc1ccc(cc1)c2ccccc2,non-mutagenic
+19331-27-2,[O-][N+](=O)c1ccc2c(Cl)nsc2c1,mutagenic
+4298-16-2,CN[C@@H](C)Cc1ccccc1,non-mutagenic
+99-99-0,Cc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+173450-39-0,CCOCCOC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OCCOCC)ccc1N,non-mutagenic
+25917-90-2,COc1cc(N)c(cc1N)[N+](=O)[O-],mutagenic
+2580-78-1,Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4cccc(c4)S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O,mutagenic
+78-97-7,CC(O)C#N,non-mutagenic
+98931-07-8,CC1CC2C(Cc3cn(CC=C)c4cccc2c34)N(C1)C#N,mutagenic
+56183-12-1,OC1C(O)c2cccc3ccc4cccc1c4c23,non-mutagenic
+3688-53-7,NC(=O)\C(=C/c1oc(cc1)[N+](=O)[O-])\c2occc2,mutagenic
+127923-98-2,OC(C(O)C(=O)OCCBr)C(=O)OCCBr,mutagenic
+50-70-4,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,non-mutagenic
+119143-43-0,C1Cc2ccc3ncccc3c2C4OC14,mutagenic
+61203-01-8,CC(=O)C(=C)Br,mutagenic
+538-74-9,C(SCc1ccccc1)c2ccccc2,non-mutagenic
+163275-62-5,Fc1cnc2c(c1)cc(F)c3ccccc23,non-mutagenic
+34424-65-2,CC(O)\C=C\C=O,mutagenic
+150446-02-9,Cc1c(\C=N\OCc2ccc(Cl)cc2)c3cc(ccc3n1Cc4ccccc4)[N+](=O)[O-],non-mutagenic
+63019-40-9,Oc1cccc2ccc3c4ccccc4ccc3c12,mutagenic
+50-18-0,ClCCN(CCCl)[P@]1(=O)NCCCO1,mutagenic
+108670-79-7,CC\C=C\C=C\C=C\C=C\C=O,non-mutagenic
+134-29-2,COc1ccccc1N,mutagenic
+NOCAS_M93,C[C@H]1CS(=O)(=O)CCN1\N=C\c2oc(cc2)[N+](=O)[O-],mutagenic
+145-49-3,Nc1ccc(O)c2C(=O)c3c(N)ccc(O)c3C(=O)c12,mutagenic
+30095-63-7,CCC1(C)CO1,non-mutagenic
+922-63-4,CCC(=C)C=O,mutagenic
+60877-83-0,Oc1ccc(\C=N\c2snc3c(Cl)cc(Cl)cc23)cc1,mutagenic
+87-29-6,Nc1ccccc1C(=O)OC\C=C\c2ccccc2,non-mutagenic
+91-63-4,Cc1ccc2ccccc2n1,mutagenic
+124-48-1,ClC(Br)Br,non-mutagenic
+91137-28-9,Cc1ccc2ccc(cc2c1)[N+](=O)[O-],mutagenic
+80909-78-0,CC1(CO1)c2ccc(Br)cc2,non-mutagenic
+548-04-9,Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6C(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56,non-mutagenic
+108-18-9,CC(C)NC(C)C,non-mutagenic
+2016-88-8,NC(=N)NC(=O)c1nc(Cl)c(N)nc1N,mutagenic
+4403-61-6,C\C=C(\C)/C#N,non-mutagenic
+27776-01-8,Cc1ccc(Cc2ccccc2)cc1,non-mutagenic
+98736-47-1,CN(Cc1cccc(Br)c1)N=O,mutagenic
+116505-02-3,CC(=O)ON(C(=O)C)c1ccc(Sc2ccccc2)cc1,mutagenic
+NOCAS_M464,CCC[C@@H](O)[C@@H](CC)CO,non-mutagenic
+13114-72-2,CNC(=O)N(c1ccccc1)c2ccccc2,non-mutagenic
+NOCAS_M139,C1C[C@@H]2O[C@@H]2C[C@@H]1[C@H]3CO3,mutagenic
+108-90-7,Clc1ccccc1,non-mutagenic
+97-32-5,COc1ccc(cc1[N+](=O)[O-])C(=O)Nc2ccccc2,mutagenic
+81-20-9,Cc1cccc(C)c1[N+](=O)[O-],non-mutagenic
+133831-60-4,[O-][N+](=O)c1ccccc1SSC(=C(Cl)Cl)Cl,mutagenic
+6369-59-1,Cc1cc(NOS(=O)(=O)O)ccc1N,mutagenic
+69-74-9,NC1=NC(=O)N(C=C1)C2OC(CO)C(O)C2O,non-mutagenic
+4873-56-7,CC(C)COS(=O)(=O)c1ccc(C)cc1,non-mutagenic
+112022-07-8,CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3Sc12,mutagenic
+55256-53-6,CC(C)(O)CCc1ccc(O)c2C(=O)c3c(O)c4c(OC5OC=CC45O)cc3Oc12,mutagenic
+91-13-4,BrCc1ccccc1CBr,non-mutagenic
+119-36-8,COC(=O)c1ccccc1O,mutagenic
+110-52-1,BrCCCCBr,mutagenic
+4238-71-5,C(c1ccccc1)n2ccnc2,mutagenic
+1464-53-5,CCC12OC1O2,mutagenic
+67-03-8,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,non-mutagenic
+50-89-5,CC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O,non-mutagenic
+105802-11-7,Cc1c(c2ccccc2c3ccc4ccccc4c13)[N+](=O)[O-],mutagenic
+494-90-6,CC1CCc2c(C)coc2C1,non-mutagenic
+32828-84-5,CN(C)C1Cc2cccc3cccc(C1)c23,mutagenic
+131841-09-3,COCCOCCOP1(NP(NP(N1)(OCCOCCOC)OCCOCCOC)(OCCOCCOC)OCCOCCOC)OCCOCCOC,non-mutagenic
+99766-47-9,CCc1cccc(CC)c1N=O,mutagenic
+118-55-8,Oc1ccccc1C(=O)Oc2ccccc2,non-mutagenic
+118354-50-0,COc1ccc2C3OC3C4CCCCC4c2c1,non-mutagenic
+NOCAS_M156,CC[C@@H](O)\C=C\C=C\C=C\C=C\C=O,mutagenic
+581-28-2,Nc1ccc2nc3ccccc3cc2c1,mutagenic
+10184-51-7,Cn1cnc2C(=N)[N+](=O)[CH-]Nc12,mutagenic
+394-68-3,Fc1cccc2cccnc12,mutagenic
+142044-41-5,OC1CC=Cc2cccnc12,non-mutagenic
+115664-50-1,Oc1ccc2c3ccccc3c4c(ccc5ccc1c2c45)[N+](=O)[O-],mutagenic
+119584-53-1,O=C(CN1C(=O)Sc2ccccc12)OCc3ccccc3,non-mutagenic
+1795-83-1,CC(=O)N(O)c1ccccc1,non-mutagenic
+20020-02-4,Clc1c(Cl)c(Cl)c2ccccc2c1Cl,non-mutagenic
+1805-02-3,COc1ccc2c(c1)nc(N)n2C,mutagenic
+110207-65-3,CCOC(=O)c1c2c(nn[n+]1[O-])c3ccccc3n2C,mutagenic
+64188-64-3,C(N1C2C1c3ccccc3c4ccccc24)c5ccccc5,mutagenic
+6051-98-5,O=C1c2ccccc2c3c1ccc4ccccc34,mutagenic
+1120-21-4,CCCCCCCCCCC,non-mutagenic
+611-53-0,NC1=NC(=O)N(C=C1I)C2CC(O)C(CO)O2,non-mutagenic
+56719-24-5,COC(=O)\C(=C(/OP(=O)(OC)OC)\c1cc(Cl)ccc1Cl)\Cl,non-mutagenic
+73-03-0,Nc1ncnc2c1ncn2C3OC(CO)CC3O,mutagenic
+93943-58-9,CC(CC1=C(COC1O)C=O)C2=CCC(C)(C)C2,non-mutagenic
+NOCAS_M264,OC[C@H](Cl)CCl,mutagenic
+1609-47-8,CCOC(=O)OC(=O)OCC,non-mutagenic
+4816-14-2,NC(=N)c1ccc(cc1)c2cc3ccc(cc3s2)C(=N)N,non-mutagenic
+6926-47-2,N#N=NC(c1ccccc1)c2ccccc2,mutagenic
+108-50-9,Cc1cncc(C)n1,mutagenic
+106532-70-1,CCCCCCCCCC(=O)\N=C\1/SN(C(=O)CCCCCCCCC)c2ccc(cc12)[N+](=O)[O-],mutagenic
+NOCAS_M294,FC[C@H]1CO1,mutagenic
+17372-87-1,OC(=O)c1ccccc1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c(O)c(Br)cc24)Br,mutagenic
+108319-06-8,CC1CN(CCN1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4F,mutagenic
+163275-66-9,Fc1cccc2c1ccc3ncccc23,mutagenic
+51-52-5,CCCc1cc(O)nc(S)n1,non-mutagenic
+134998-79-1,[O-][N+](=O)c1cc2cccc3c4CCCCc4c5cccc1c5c23,mutagenic
+2416-94-6,Cc1ccc(C)c(O)c1C,non-mutagenic
+125701-97-5,COc1ccc(cc1)c2nc([nH]c2c3ccc(OC)cc3)c4ccc(C)cc4C,mutagenic
+125974-01-8,ClCC1=C(Cl)C(=O)OC1,mutagenic
+2277-92-1,Oc1c(Cl)cc(Cl)cc1NC(=O)c2c(O)c(Cl)cc(Cl)c2Cl,non-mutagenic
+98-92-0,NC(=O)c1cccnc1,non-mutagenic
+151109-62-5,O[C@H]1C=Cc2c(ccc3c4CCC(=O)c4cc(c23)C(F)(F)F)[C@@H]1O,mutagenic
+140-03-4,CCCCCCC(C\C=C\CCCCCCCC(=O)OC)OC(=O)C,non-mutagenic
+563-12-2,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,non-mutagenic
+111-83-1,CCCCCCCCBr,non-mutagenic
+57074-49-4,CCO[C@@H]1C[C@@H]2[C@@H](C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@@]2(C)[C@H](OCC)O1,mutagenic
+3031-74-1,CCOO,mutagenic
+575-43-9,Cc1ccc2c(C)cccc2c1,non-mutagenic
+1152-48-3,[O-][N+](=O)c1ccc(cc1)C(=O)\C=C\c2ccccc2,mutagenic
+96-64-0,CC(OP(=O)(C)F)C(C)(C)C,non-mutagenic
+NOCAS_M345,C[C@@H](CN1c2ccccc2Sc3ccccc13)N(C)C,non-mutagenic
+16306-16-4,Oc1ccc2c3ccccc3C(=O)c4cccc1c24,mutagenic
+60991-01-7,[O-][N+](=O)c1cccc(\C=N\c2snc3ccccc23)c1,mutagenic
+139259-92-0,CC(=O)ON(OCc1ccc(Oc2ccccc2)cc1)C(=O)c3ccccc3,mutagenic
+76-15-3,FC(F)(F)C(F)(F)Cl,non-mutagenic
+97389-17-8,Cc1cnc2c(cc(C)c3c2nc(N)n3C)n1,mutagenic
+86854-01-5,O=C1c2c(ccc3ccccc23)c4ccc5ccccc5c14,non-mutagenic
+92279-99-7,COc1cccc2c(NCCCNCCCl)c3ccccc3nc12,mutagenic
+480-81-9,C\C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@@H]23,mutagenic
+6638-64-8,[O-][N+](=O)c1ccc2c(OC(=O)c3ccccc23)c1,mutagenic
+298-81-7,COc1c2OC(=O)C=Cc2cc3ccoc13,mutagenic
+70-18-8,NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O,mutagenic
+933-75-5,Oc1c(Cl)ccc(Cl)c1Cl,non-mutagenic
+63785-41-1,OS(=O)(=O)Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45,non-mutagenic
+NOCAS_M282,C(Oc1cccc(OC[C@H]2CO2)c1)[C@H]3CO3,mutagenic
+133-49-3,Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,non-mutagenic
+NOCAS_M19,O1[C@H]2C=Cc3cccnc3[C@@H]12,mutagenic
+530-75-6,CC(=O)Oc1ccccc1C(=O)Oc2ccccc2C(=O)O,non-mutagenic
+78-38-6,CCOP(=O)(CC)OCC,non-mutagenic
+140-66-9,CC(C)(C)CC(C)(C)c1ccc(O)cc1,non-mutagenic
+13104-21-7,COP(=O)(OC)O\C(=C/Br)\c1ccc(Cl)cc1Cl,non-mutagenic
+137-17-7,Cc1cc(C)c(N)cc1C,mutagenic
+81-49-2,Nc1c(Br)cc(Br)c2C(=O)c3ccccc3C(=O)c12,mutagenic
+NOCAS_M500,CCCCCCCC[C@H]1CO1,non-mutagenic
+126-33-0,O=S1(=O)CCCC1,non-mutagenic
+119613-62-6,CCc1cc2ccccc2c3ccc4C(O)C(O)C5OC5c4c13,mutagenic
+94574-56-8,CC(=O)OCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,mutagenic
+69657-89-2,CCc1ccccc1Nc2ccc(Nc3ccccc3CC)c4C(=O)c5c(O)ccc(O)c5C(=O)c24,mutagenic
+28352-32-1,C1CCC2C(C1)C3OC3c4ccccc24,non-mutagenic
+522-19-0,COc1cc(OC)c2nc3occc3c(OC)c2c1,mutagenic
+18028-56-3,Cc1ccc2[nH]c3c(C)ccc(C)c3c2c1,mutagenic
+6441-91-4,Nc1ccc2cc(cc(O)c2c1N=Nc3ccc(cc3S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O,non-mutagenic
+3058-37-5,CN=NO,mutagenic
+159092-79-2,[O-][N+](=O)c1ccc2c3cccc(c3cc(c2c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+101-77-9,Nc1ccc(Cc2ccc(N)cc2)cc1,mutagenic
+124-09-4,NCCCCCCN,non-mutagenic
+3029-19-4,O=Cc1ccc2ccc3cccc4ccc1c2c34,mutagenic
+109-57-9,NC(=S)NCC=C,non-mutagenic
+55256-57-0,CC(C)(O)CCc1ccc(O)c2C(=O)c3c(O)c4C5C=COC5Oc4cc3Oc12,mutagenic
+1030-27-9,CN(C)c1ccc(\C=C\C(=O)c2ccccc2)cc1,non-mutagenic
+17526-17-9,CCOCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,mutagenic
+NOCAS_M533,CCO[P@](=O)(NC(C)C)Oc1ccc(SC)c(C)c1,non-mutagenic
+98601-02-6,Cc1cc2c(O)cccc2c3cc4C(O)C(O)C=Cc4cc13,mutagenic
+885-11-0,CN1N(C(=O)C(=C1C)N=O)c2ccccc2,mutagenic
+5234-68-4,CC1=C(SCCO1)C(=O)Nc2ccccc2,non-mutagenic
+823-40-5,Cc1c(N)cccc1N,mutagenic
+120042-13-9,CC(N)(CN=[N+]=[N-])C(=O)O,mutagenic
+66552-77-0,Cc1cc2c(C)c3ccccc3c(C)c2cc1C,mutagenic
+5557-27-7,COc1cc(OC)c2C(=O)c3c(O)ccc(OC)c3Oc2c1,mutagenic
+434-07-1,C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CC(=C(C[C@]4(C)[C@H]3CC[C@]12C)C=O)O,non-mutagenic
+3179-90-6,OCCNc1ccc(NCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12,mutagenic
+117929-14-3,[O-][N+](=O)c1cc2CCc3cccc4ccc(c1)c2c34,mutagenic
+56856-83-8,CN(COC(=O)C)N=O,mutagenic
+68162-37-8,COC(=O)\C(=C\c1oc(cc1)[N+](=O)[O-])\[N+](=O)[O-],mutagenic
+13810-83-8,OC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O,non-mutagenic
+134959-55-0,O=C(OCc1ccccc1)c2cccc3cccnc23,non-mutagenic
+138580-48-0,CN1CCN(CC1)C2=CC(=O)c3[nH]c(C)c4c5ccccc5nc4c3C2=O,mutagenic
+NOCAS_M30,O1[C@@H]2C=CC=C[C@H]12,mutagenic
+2922-83-0,NC(CC(=O)c1ccccc1N)C(=O)O,non-mutagenic
+57-68-1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,non-mutagenic
+212-54-4,C1c2ccccc2c3ccc4ccc5ccccc5c4c13,mutagenic
+91-59-8,Nc1ccc2ccccc2c1,mutagenic
+613-47-8,ONc1ccc2ccccc2c1,mutagenic
+199536-82-8,ClC1=C(COC1=O)C(Br)Br,mutagenic
+99-76-3,COC(=O)c1ccc(O)cc1,non-mutagenic
+27451-21-4,CC(=O)N(O)c1ccc(C)cc1,non-mutagenic
+111-92-2,CCCCNCCCC,non-mutagenic
+62641-68-3,CCOC(=O)N(CCO)N=O,mutagenic
+173450-36-7,CCCOC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OCCC)ccc1N,non-mutagenic
+135-19-3,Oc1ccc2ccccc2c1,non-mutagenic
+87-82-1,Brc1c(Br)c(Br)c(Br)c(Br)c1Br,non-mutagenic
+91549-71-2,CN(C)CCNC(=O)c1ccc2c(N)c3ccccc3nc2c1,non-mutagenic
+57471-01-9,CC(=O)c1cc(NC(=O)NC(C)(C)C)ccc1OCC(O)CNC(C)(C)C,non-mutagenic
+19111-89-8,CN(C)C(N(C)C)(c1ccccc1)c2ccccc2,non-mutagenic
+144-82-1,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,non-mutagenic
+580-20-1,Oc1ccc2cccnc2c1,non-mutagenic
+NOCAS_M467,CC(C)(Oc1ccc(cc1)[C@H]2CCCc3ccccc23)C(=O)O,non-mutagenic
+91379-15-6,CCCC\C=C\C=C\C=C\C=C\C=C\OCC(O)CO,mutagenic
+6217-22-7,O=C1C(=O)c2cccc3ccc4cccc1c4c23,non-mutagenic
+55984-51-5,CN(CC(=O)C)N=O,mutagenic
+26444-49-5,Cc1cccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)c1,non-mutagenic
+6926-44-9,[N-]=[N+]=NCCc1ccccc1,mutagenic
+1211-40-1,Nc1ccc(cc1)c2ccc(cc2)[N+](=O)[O-],mutagenic
+112022-10-3,CN(C)CCNC(=O)c1cccc2Oc3ccccc3Oc12,mutagenic
+144-83-2,Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2,non-mutagenic
+2122-77-2,OCCOc1cc(Cl)c(Cl)cc1Cl,non-mutagenic
+75-21-8,C1CO1,mutagenic
+84174-22-1,CN(Cc1ccc(Cl)cc1)N=O,mutagenic
+152-18-1,COP(=S)(OC)OC,non-mutagenic
+83-46-5,CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,non-mutagenic
+94740-40-6,CC(=O)N1CCC[C@H]1C(=O)N(CC(=O)O)N=O,mutagenic
+50656-61-6,CC1C=C(C=O)C(=CC2CC(C)(C)CC12)C=O,non-mutagenic
+124390-37-0,Cc1cc2ccccc2c3cc(c4ccccc4c13)[N+](=O)[O-],mutagenic
+126370-98-7,COc1cccc(CN2C3C2c4ccccc4c5ccccc35)c1,mutagenic
+128-39-2,CC(C)(C)c1cccc(c1O)C(C)(C)C,non-mutagenic
+14628-90-1,COC1=CC=C(C=CC1=O)[N+](=O)[O-],mutagenic
+23355-97-7,C[C@@H]1O[C@H]1c2ccccc2,non-mutagenic
+1214-39-7,C(Nc1[nH]cnc2ncnc12)c3ccccc3,non-mutagenic
+38861-78-8,CC(C)Cc1ccc(cc1)C(=O)C,non-mutagenic
+61477-96-1,CCN1CCN(C(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O,non-mutagenic
+98911-08-1,CC(=O)N(O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1,mutagenic
+525-64-4,Nc1ccc2c(Cc3cc(N)ccc23)c1,mutagenic
+53693-68-8,CCN(CC)c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(cc4)N(CC)CC,non-mutagenic
+80115-73-7,CCC(=O)N(O)c1ccc(cc1)c2ccccc2,mutagenic
+79560-36-4,COCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,mutagenic
+36193-75-6,Nc1cnc2ccc3ccccc3c2c1,mutagenic
+55-55-0,CNc1ccc(O)cc1,mutagenic
+142-83-6,C\C=C/C=C\C=O,mutagenic
+524-42-5,O=C1C=Cc2ccccc2C1=O,mutagenic
+132832-26-9,OC1C2OC2c3cc4c5ccccc5c6ccccc6c4cc3C1O,mutagenic
+NOCAS_M535,CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@H]1NC(=O)C)C(=O)N)C(=O)O,non-mutagenic
+2314-61-6,S=C1SC=C(S1)c2ccccc2,non-mutagenic
+71-43-2,c1ccccc1,non-mutagenic
+4938-72-1,CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,non-mutagenic
+933-78-8,Oc1cc(Cl)cc(Cl)c1Cl,non-mutagenic
+105553-32-0,CN(N=O)N(C(=O)\C(=N/O)\C(=O)C)c1ccccc1,mutagenic
+55-38-9,COP(=S)(OC)Oc1ccc(SC)c(C)c1,non-mutagenic
+7493-63-2,Nc1ccccc1C(=O)OCC=C,non-mutagenic
+520-26-3,COc1ccc(cc1O)C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2,non-mutagenic
+NOCAS_M392,C=C[C@H]1CCC=CC1,non-mutagenic
+16804-85-6,C1CCC2C(C1)C=Cc3ccccc23,mutagenic
+1088-56-8,CN1C2=NC(=O)NC(=O)C2=Nc3cc(C)c(C)cc13,mutagenic
+NOCAS_M472,NC(=O)CN1C[C@H](O)CC1=O,non-mutagenic
+110-94-1,OC(=O)CCCC(=O)O,non-mutagenic
+97-53-0,COc1cc(CC=C)ccc1O,non-mutagenic
+95791-46-1,Clc1cc2c3ccccc3ccc2c4ccccc14,mutagenic
+96-17-3,CCC(C)C=O,non-mutagenic
+13071-79-9,CCOP(=S)(OCC)SCSC(C)(C)C,non-mutagenic
+1300-72-7,Cc1ccc(cc1C)S(=O)(=O)O,non-mutagenic
+102059-18-7,CC(=O)Nc1ccc(\C=C\C(=O)c2ccccc2)cc1,mutagenic
+3524-68-3,OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,non-mutagenic
+120-80-9,Oc1ccccc1O,non-mutagenic
+107817-59-4,NC(CSC\C=C\Cl)C(=O)O,non-mutagenic
+NOCAS_M111,CC(=O)O[C@@H]1Cc2c3ccc4ccccc4c3cc5ccc(C)c1c25,mutagenic
+32795-84-9,Brc1c2ccccc2cc3c1ccc4ccccc34,mutagenic
+879-39-0,[O-][N+](=O)c1cc(Cl)c(Cl)c(Cl)c1Cl,non-mutagenic
+5296-38-8,C(Oc1ccc(Cc2ccccc2)cc1)C3CO3,mutagenic
+55556-92-8,O=NN1CCC=CC1,mutagenic
+275795-16-9,CC(C)(C)c1cc(ccc1N=O)c2ccccc2,mutagenic
+26471-62-5,Cc1cc(cc(c1)C#N=O)C#N=O,mutagenic
+60967-89-7,O[C@@H]1C=Cc2c(ccc3cc4ccccc4cc23)[C@H]1O,mutagenic
+19996-03-3,ClCc1c2ccccc2c(Cl)c3ccccc13,mutagenic
+42713-66-6,N[C@H](CCCN(N=O)C(=O)N)C(=O)O,mutagenic
+96018-75-6,ON(C=O)c1cccc(Cl)c1,non-mutagenic
+17455-23-1,C1CCC2OCCOCCOCCOC3CCCCC3OCCOCCOCCOC2C1,non-mutagenic
+3290-92-4,CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,mutagenic
+78658-61-4,CCCCN(CC(O)c1ccc(O)cc1)N=O,non-mutagenic
+53499-68-6,CNc1ccc(cc1)N=Nc2ccc(cc2)N(C)C(=O)C,mutagenic
+6755-16-4,CCNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+84-69-5,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,non-mutagenic
+129117-54-0,COc1ccc2[nH]c3c(C)cc(N)c(C)c3c2c1,mutagenic
+55-80-1,CN(C)c1ccc(cc1)N=Nc2cccc(C)c2,mutagenic
+24085-06-1,CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,mutagenic
+57470-78-7,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C,non-mutagenic
+1684-40-8,Nc1c2CCCCc2nc3ccccc13,mutagenic
+535-83-1,C[n+]1cccc(c1)C(=O)O,non-mutagenic
+86-00-0,[O-][N+](=O)c1ccccc1c2ccccc2,non-mutagenic
+NOCAS_M334,CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C,non-mutagenic
+88847-89-6,Nc1nc(O)c2nc(O)n(C3CC(O)C(CO)O3)c2n1,non-mutagenic
+35509-27-4,N#Cc1cccc2cccnc12,mutagenic
+25870-67-1,[O-][N+](=O)c1ccc(\C=C\C(=O)c2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+1768-31-6,ClC(Cl)C(=O)C(Cl)(Cl)Cl,mutagenic
+108278-71-3,NC(=O)N(CCC(=O)O)N=O,mutagenic
+105-13-5,COc1ccc(CO)cc1,non-mutagenic
+39147-43-8,Oc1ccc2cc3c4ccccc4c5ccccc5c3cc2c1,mutagenic
+2403-27-2,Brc1ccc(cc1)C(=O)\C=C\c2ccccc2,non-mutagenic
+1849-36-1,[O-][N+](=O)c1ccc(S)cc1,mutagenic
+108618-29-7,Nc1ccc(\C=C\c2ccc(cc2)C#N)cc1,mutagenic
+99-59-2,COc1ccc(cc1N)[N+](=O)[O-],mutagenic
+77-95-2,O[C@@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(=O)O,non-mutagenic
+10443-65-9,OC(=O)C(=C)Br,non-mutagenic
+24191-98-8,CN1CC(O)c2cc3OCOc3c4c5ccccc5CC1c24,mutagenic
+59405-51-5,Cc1cc(N=Nc2cccnc2)c(N)cc1N,mutagenic
+2528-36-1,CCCCOP(=O)(OCCCC)Oc1ccccc1,non-mutagenic
+123-51-3,CC(C)CCO,non-mutagenic
+60-09-3,Nc1ccc(cc1)N=Nc2ccccc2,mutagenic
+69658-13-5,OC(=O)CSc1ccc2c3ccccc3C(=O)c4cccc1c24,mutagenic
+1904-98-9,Nc1nc(N)c2[nH]cnc2n1,non-mutagenic
+612-24-8,[O-][N+](=O)c1ccccc1C#N,non-mutagenic
+64896-26-0,OC(=O)c1ccc(cc1)N=Nc2ccc(O)c(c2)C(=O)O,non-mutagenic
+612-41-9,OC(=O)\C=C\c1ccccc1[N+](=O)[O-],non-mutagenic
+130-13-2,Nc1ccc(c2ccccc12)S(=O)(=O)O,non-mutagenic
+83-75-0,CCOC(=O)OC(C1CC2CCN1CC2C=C)c3ccnc4ccc(OC)cc34,non-mutagenic
+32306-29-9,CCOP(=O)(OCC)Oc1cc(on1)c2ccccc2,non-mutagenic
+131229-61-3,CCCCON(OC(=O)C)C(=O)c1ccc(C)cc1,mutagenic
+53175-28-3,C\C=C(/Cl)\C=O,mutagenic
+112368-25-9,OC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1Cl,non-mutagenic
+51568-18-4,CC(=O)CC(=O)CCC(=O)O,non-mutagenic
+122551-89-7,ClC(Cl)C1=C(Cl)C(=O)OC1,mutagenic
+2082-81-7,CC(=C)C(=O)OCCCCOC(=O)C(=C)C,non-mutagenic
+5598-15-2,CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,non-mutagenic
+633-03-4,CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccccc3,mutagenic
+111-40-0,NCCNCCN,non-mutagenic
+155164-59-3,COc1ccc(cc1)S(=O)(=O)N2N=CC(=C(Cl)C2=O)Cl,non-mutagenic
+569-61-9,Nc1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccc(N)cc3,mutagenic
+95-14-7,c1ccc2[nH]nnc2c1,mutagenic
+3160-37-0,CC(=O)\C=C/c1ccc2OCOc2c1,non-mutagenic
+145439-00-5,CN(N=O)C(=O)c1c(ncn1C)N(C)C(=O)OC(C)(C)C,mutagenic
+2498-76-2,Cc1ccc2ccc3cc4ccccc4cc3c2c1,mutagenic
+399-10-0,Fc1ccc(cc1)C(=O)\C=C\c2ccccc2,non-mutagenic
+3342-98-1,Cc1ccc2cc3c(ccc4ccccc34)c5[C@@H](O)Cc1c25,mutagenic
+NOCAS_M271,CC[C@]1(O)C[C@@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@@H]1C(=O)OC,mutagenic
+14992-81-5,Clc1c(Cl)c(Cl)c(C=C)c(Cl)c1Cl,non-mutagenic
+60-12-8,OCCc1ccccc1,non-mutagenic
+123-38-6,CCC=O,non-mutagenic
+2386-87-0,O=C(OCC1CCC2OC2C1)C3CCC4OC4C3,mutagenic
+105453-64-3,OC1C=Cc2c(ccc3cc4c(ccc5ccccc45)cc23)C1O,mutagenic
+999-81-5,C[N+](C)(C)CCCl,non-mutagenic
+85-91-6,CNc1ccccc1C(=O)OC,non-mutagenic
+621-52-3,CCOc1cccc(c1)[N+](=O)[O-],non-mutagenic
+79660-72-3,CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(=O)O,mutagenic
+25703-79-1,CC(O)COC(=O)C(=C)C,non-mutagenic
+73341-53-4,Cc1cccn2c1nc3ccc(NO)nc23,mutagenic
+4460-86-0,COc1cc(OC)c(C=O)cc1OC,non-mutagenic
+148193-36-6,COc1nsc2c(OCC3CO3)cccc12,mutagenic
+58-93-5,NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl,non-mutagenic
+105453-63-2,OC1C=Cc2ccc3cc4c(ccc5ccccc45)cc3c2C1O,mutagenic
+616-44-4,Cc1ccsc1,non-mutagenic
+1467-79-4,CN(C)C#N,non-mutagenic
+61422-45-5,CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O,non-mutagenic
+35142-06-4,COC(=O)c1cc2OCOc2c3c1ccc4c(OC)cccc34,mutagenic
+24260-08-0,CCOC1=CC(=O)C(=CC1=O)NC(=O)C,mutagenic
+75-95-6,BrC(Br)C(Br)(Br)Br,non-mutagenic
+1007-36-9,CNC(=O)Nc1ccccc1,non-mutagenic
+3102-70-3,Cc1cc(C)c(N)c(C)c1N,mutagenic
+2163-68-0,CCNc1nc(O)nc(NC(C)C)n1,non-mutagenic
+127-00-4,C[C@@H](O)CCl,mutagenic
+5869-25-0,Nc1ccc2c3cccc4cccc(c2c1)c34,mutagenic
+625-48-9,OCC[N+](=O)[O-],mutagenic
+131-57-7,COc1ccc(C(=O)c2ccccc2)c(O)c1,non-mutagenic
+88-99-3,OC(=O)c1ccccc1C(=O)O,non-mutagenic
+116374-66-4,CN(C)CCCNc1c2ccccc2nc3c(F)ccc(c13)[N+](=O)[O-],mutagenic
+132929-89-6,[O-][N+](=O)c1ccc2ccc3cc4C=CCCc4c5ccc1c2c35,mutagenic
+153260-28-7,CC1(C)Cc2ncccc2c3nc(N)sc13,mutagenic
+NOCAS_M377,CCCC[C@@H](CC)COC(=O)C=C,non-mutagenic
+60877-90-9,Oc1ccccc1\C=N\c2snc3ccccc23,non-mutagenic
+53-95-2,CC(=O)N(O)c1ccc2c(Cc3ccccc23)c1,mutagenic
+101-18-8,Oc1cccc(Nc2ccccc2)c1,non-mutagenic
+95-06-7,CCN(CC)C(=S)SCC(=C)Cl,mutagenic
+115-39-9,Oc1c(Br)cc(cc1Br)C2(OS(=O)(=O)c3ccccc23)c4cc(Br)c(O)c(Br)c4,non-mutagenic
+38434-77-4,CCN(N=O)C#N,mutagenic
+762-75-4,CC(C)(C)OCO,non-mutagenic
+111712-46-0,CC(Br)(CBr)COP(=O)(OCC(C)(Br)CBr)OCC(C)(Br)CBr,non-mutagenic
+50-07-7,CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@@H]2COC(=O)N)C(=O)C(=C(C)C4=O)N,mutagenic
+124-07-2,CCCCCCCC(=O)O,non-mutagenic
+98033-21-7,Cn1ccc2c1ccc3ccc4ccc(O)cc4c23,mutagenic
+2517-98-8,CC(=O)OCc1c2ccccc2c(C)c3c1ccc4ccccc34,mutagenic
+14703-71-0,Nc1cccc(O)c1[N+](=O)[O-],non-mutagenic
+218-34-8,c1cnc2c(c1)ccc3c2ccc4cccnc34,mutagenic
+8003-03-0,NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(=O)(O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,non-mutagenic
+205-99-2,c1ccc2c(c1)c3cccc4c5ccccc5cc2c34,mutagenic
+NOCAS_M312,Cc1cccc(OC[C@@H](O)CNC(C)(C)C)c1C,non-mutagenic
+113202-60-1,CC(=O)Oc1cc(C=O)cc2N3CC4C(N4C(=O)C)C(OC(=O)C)(O3)C(COC(=O)N)c12,mutagenic
+119239-65-5,OC1C2OC2c3ccc4ncccc4c3C1O,non-mutagenic
+100-22-1,CN(C)c1ccc(cc1)N(C)C,mutagenic
+68268-20-2,CCCN(C(=O)CCCl)c1snc2ccccc12,mutagenic
+4213-45-0,COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1,mutagenic
+121-66-4,Nc1ncc(s1)[N+](=O)[O-],mutagenic
+141511-28-6,[O-][N+](=O)c1cc2CCc3cc4CCCCc4c5CCc(c1)c2c35,mutagenic
+124-30-1,CCCCCCCCCCCCCCCCCCN,non-mutagenic
+96-67-3,Nc1cc(cc(c1O)S(=O)(=O)O)[N+](=O)[O-],non-mutagenic
+61695-72-5,C1O[C@@H]1c2c3ccccc3cc4c2ccc5ccccc45,mutagenic
+60-82-2,Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1,non-mutagenic
+111-71-7,CCCCCCC=O,non-mutagenic
+NOCAS_M6,COc1cc(cc(OC)c1O)[C@H]2[C@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C@@H]4O)c6cccs6)c7cc8OCOc8cc27,mutagenic
+75-62-7,ClC(Cl)(Cl)Br,mutagenic
+NOCAS_M508,CC[C@@H]1NC(=O)c2cc(c(Cl)cc2N1)S(=O)(=O)N,non-mutagenic
+61875-33-0,Cc1cccc2nc(O)c(O)nc12,mutagenic
+2876-24-6,[O-][N+](=O)c1cccc2nc3ccccc3nc12,mutagenic
+102873-32-5,[O-][N+](=O)c1cccc(c1)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-],mutagenic
+98736-50-6,CN(Cc1ccc(Br)cc1)N=O,mutagenic
+630125-99-4,CNc1cc(Oc2ccc(N)cc2)ncn1,mutagenic
+613-35-4,CC(=O)Nc1ccc(cc1)c2ccc(NC(=O)C)cc2,mutagenic
+6312-87-4,CC(=O)Nc1ccc(Oc2ccccc2)cc1,mutagenic
+3244-54-0,[O-][N+](=O)c1ccc2[nH]c3ccc(cc3c2c1)[N+](=O)[O-],mutagenic
+1447-88-7,COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3,non-mutagenic
+172374-60-6,CC(=O)Nc1ccc(Oc2ccc(cc2)N(OC(=O)C)C(=O)C)cc1,mutagenic
+57-10-3,CCCCCCCCCCCCCCCC(=O)O,non-mutagenic
+18699-02-0,CC(=O)Nc1ccc(CC(=O)O)cc1,non-mutagenic
+90-05-1,COc1ccccc1O,non-mutagenic
+160543-23-7,Cc1ccc2c(C)c3C(O)C(O)c4ccccc4c3nc2c1,non-mutagenic
+113698-18-3,COC1=CC(=O)c2c(nc(C)c3c4CCCCc4[nH]c23)C1=O,mutagenic
+106-02-5,O=C1CCCCCCCCCCCCCCO1,non-mutagenic
+14901-08-7,C[N+](=NC[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[O-],non-mutagenic
+107-05-1,ClCC=C,mutagenic
+94840-66-1,NC(CSC(F)(F)C(F)F)C(=O)O,non-mutagenic
+106686-63-9,COc1cccc(\C=C\C)c1OC,mutagenic
+100-25-4,[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+476-46-0,Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1O,mutagenic
+55-21-0,NC(=O)c1ccccc1,non-mutagenic
+102-82-9,CCCCN(CCCC)CCCC,non-mutagenic
+63019-39-6,Oc1ccc2ccc3c4ccccc4ccc3c2c1,mutagenic
+207-09-0,c1ccc2nc3c(cc2c1)c4cccc5cccc3c45,non-mutagenic
+103942-97-8,CN(C)CCNC(=O)c1cccc2nc3ccccc3nc12,mutagenic
+8001-35-2,ClC[C@]1(C(Cl)Cl)[C@@H]2CC(Cl)(Cl)[C@@]1(CCl)[C@H](Cl)[C@@H]2Cl,mutagenic
+51276-85-8,Nc1nc2cc(O)ccc2[nH]1,mutagenic
+645-62-5,CCC\C=C(\CC)/C=O,non-mutagenic
+141-86-6,Nc1cccc(N)n1,mutagenic
+992-59-6,Cc1cc(ccc1N=Nc2cc(c3ccccc3c2N)S(=O)(=O)O)c4ccc(N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)c(C)c4,non-mutagenic
+1820-59-3,[O-][N+](=O)c1ccc(c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-],mutagenic
+24085-08-3,CC(C)(C)N(CC(=O)c1ccc(O)c(CO)c1)Cc2ccccc2,mutagenic
+1679-41-0,C\C(=C/C=O)\Cl,mutagenic
+36133-88-7,CC(=O)NCc1onc(n1)c2oc(cc2)[N+](=O)[O-],mutagenic
+150445-96-8,[O-][N+](=O)c1ccc2c(c1)nc(\C=N\OCc3ccccc3[N+](=O)[O-])n2Cc4ccccc4,mutagenic
+97919-22-7,Nc1ccc(cc1)S(=O)(=O)Nc2cnc3c(Cl)cccc3n2,non-mutagenic
+2942-42-9,[O-][N+](=O)c1cccc2c[nH]nc12,mutagenic
+36167-69-8,COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2n1,mutagenic
+122365-35-9,Nc1c2ncn(C(c3ccccc3)c4ccccc4)c2nc[n+]1[O-],mutagenic
+110-58-7,CCCCCN,non-mutagenic
+17369-59-4,CC\C=C\1/OC(=O)c2ccccc12,mutagenic
+107027-31-6,CN(C)CCNC(=O)c1cccc2ncc(nc12)c3ccccc3,mutagenic
+51264-14-3,COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccccc24,mutagenic
+68931-03-3,CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC,non-mutagenic
+932-97-8,O=C1C=CC(=N#N)C=C1,mutagenic
+3113-71-1,Cc1cc(ccc1[N+](=O)[O-])C(=O)O,mutagenic
+NOCAS_M150,C=CCOC[C@H]1CO1,mutagenic
+NOCAS_M40,CC[C@@H](C)OC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+76024-59-4,OC1C(O)c2ccc3ccc4ccccc4c3c2C5OC15,mutagenic
+2516-93-0,CCCCOCC(=O)O,non-mutagenic
+56602-33-6,CN(C)[P+](On1nnc2ccccc12)(N(C)C)N(C)C,non-mutagenic
+118326-95-7,COc1ccc2C=CC3CCCCC3c2c1,mutagenic
+95-47-6,Cc1ccccc1C,non-mutagenic
+50264-69-2,OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c3ccccc13,non-mutagenic
+118-82-1,CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,non-mutagenic
+814-78-8,CC(=C)C(=O)C,non-mutagenic
+NOCAS_M269,CCOc1ccc(NC(=O)C[C@@H](C)O)cc1,mutagenic
+64894-89-9,OC(=O)c1ccc(Nc2c3ccccc3nc4cc(ccc24)N=N#N)cc1,mutagenic
+5634-39-9,OC[C@@H]1CO[C@@H](CCI)O1,mutagenic
+146795-34-8,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2,mutagenic
+659-70-1,CC(C)CCOC(=O)CC(C)C,non-mutagenic
+1822-51-1,ClCc1ccncc1,non-mutagenic
+477-83-8,COc1c(CO)c(O)cc2C(=O)c3ccccc3C(=O)c12,mutagenic
+4606-98-8,Cc1ccc(COS(=O)(=O)c2ccc(C)cc2)cc1,non-mutagenic
+93-76-5,OC(=O)COc1cc(Cl)c(Cl)cc1Cl,non-mutagenic
+76-06-2,[O-][N+](=O)C(Cl)(Cl)Cl,mutagenic
+118354-49-7,Brc1ccc2C3CCCCC3C4OC4c2c1,non-mutagenic
+81760-45-4,CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CCC4c5ccoc5C=CC4(C)C2CCC1C3,non-mutagenic
+698-63-5,[O-][N+](=O)c1oc(C=O)cc1,mutagenic
+619-25-0,OCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+95-65-8,Cc1ccc(O)cc1C,non-mutagenic
+143347-57-3,CC12CCC=C(C=O)C1(C2)C=O,mutagenic
+123-09-1,CSc1ccc(Cl)cc1,non-mutagenic
+10517-47-2,CC(=O)c1ccc(NO)cc1,mutagenic
+149-91-7,OC(=O)c1cc(O)c(O)c(O)c1,non-mutagenic
+91540-30-6,C=CCN1C2C1c3ccccc3c4ccccc24,mutagenic
+16110-14-8,Cc1c2ccc3ccccc3c2cc4ccc(O)c(O)c14,mutagenic
+134998-71-3,CCC(CCC(C)O)COC(=O)CCCCC(=O)O,non-mutagenic
+99-56-9,Nc1ccc(cc1N)[N+](=O)[O-],mutagenic
+98644-23-6,OCc1c2ccccc2c(COS(=O)(=O)O)c3ccc4ccccc4c13,mutagenic
+1937-35-5,Nc1ccc2cc(cc(O)c2c1N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)S(=O)(=O)O,mutagenic
+117-10-2,Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12,mutagenic
+3159-62-4,OCCCCCCCCCCCCCCCCCC(=O)O,non-mutagenic
+125847-46-3,OC1C=Cc2c(ccc3c4ccccc4sc23)C1O,mutagenic
+366-29-0,CN(C)c1ccc(cc1)c2ccc(cc2)N(C)C,non-mutagenic
+134785-76-5,COC(=O)Nc1nc2cc(ccc2[nH]1)\C(=N\O)\c3ccc(F)cc3,mutagenic
+94495-71-3,COc1c(O)c2OC3OC=CC3c2c4OC(=O)C5=C(CCC5=O)c14,mutagenic
+113600-15-0,Fc1ccc2cc3c(cc2c1)c4cccc5cccc3c45,mutagenic
+78-67-1,CC(C)(N=NC(C)(C)C#N)C#N,non-mutagenic
+45021-77-0,C[N+](C)(C)CCCNC(=O)C=C,non-mutagenic
+590-46-5,C[N+](C)(C)CC(=O)O,non-mutagenic
+111-42-2,OCCNCCO,non-mutagenic
+84-60-6,Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1,non-mutagenic
+26196-45-2,Nc1cc(c(N)cc1Cl)[N+](=O)[O-],mutagenic
+NOCAS_M69,COP(=O)(OC)[C@H](O)C(Cl)(Cl)Cl,mutagenic
+67-45-8,[O-][N+](=O)c1oc(\C=N\N2CCOC2=O)cc1,mutagenic
+101126-67-4,[O-][N+](=O)c1c(Cl)cc2Oc3cc(Cl)c(Cl)cc3Oc2c1Cl,non-mutagenic
+29043-89-8,CCCCOCC=O,non-mutagenic
+NOCAS_M574,CCCC[C@@H](CC)COC(=O)\C=C\c1ccc(OC)cc1,non-mutagenic
+101910-34-3,CS(=O)CCC(=O)N1C(CSC1c2ccccc2O)C(=O)O,non-mutagenic
+94-26-8,CCCCOC(=O)c1ccc(O)cc1,non-mutagenic
+87261-28-7,OC1C=Cc2c(ccc3c(c4ccccc4cc23)[N+](=O)[O-])C1O,mutagenic
+613-92-3,N\C(=N/O)\c1ccccc1,mutagenic
+133-90-4,Nc1cc(Cl)cc(C(=O)O)c1Cl,mutagenic
+470-90-6,CCOP(=O)(OCC)O\C(=C/Cl)\c1ccc(Cl)cc1Cl,mutagenic
+80324-43-2,Nc1ccc(cc1)N=Nc2cccc(N)c2N,mutagenic
+78111-17-8,C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@@H]5O)O4)C)O[C@H]2[C@H](O)C1=C)[C@H]6O[C@@]7(CCCCO7)CC[C@H]6C,non-mutagenic
+NOCAS_M360,CC(C)(Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl)C(=O)O,non-mutagenic
+57609-64-0,Nc1ccc(cc1)C(=O)OCCCOC(=O)c2ccc(N)cc2,non-mutagenic
+91134-58-6,CC(C)COC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+99346-49-3,Oc1cnnc(O)n1,mutagenic
+1321-74-0,C=Cc1ccccc1C=C,non-mutagenic
+518-47-8,Oc1ccc2c(Oc3cc(O)ccc3C24OC(=O)c5ccccc45)c1,non-mutagenic
+97-90-5,CC(=C)C(=O)OCCOC(=O)C(=C)C,non-mutagenic
+143-07-7,CCCCCCCCCCCC(=O)O,non-mutagenic
+1204-41-7,Cc1ccccc1c2ccc(N)cc2,mutagenic
+75-96-7,OC(=O)C(Br)(Br)Br,mutagenic
+5907-38-0,CN(CS(=O)(=O)O)C1=C(C)N(C)N(C1=O)c2ccccc2,mutagenic
+70585-50-1,OC(=O)c1cc(I)cc2cccnc12,non-mutagenic
+NOCAS_M184,ClC(Cl)(Cl)[C@@H]1CO1,mutagenic
+106686-67-3,O=S(=O)(Cc1ccccc1)N2C3C2c4ccccc4c5ccccc35,mutagenic
+97931-40-3,OC1CCCc2c1c(c3ccc4cccc5ccc2c3c45)[N+](=O)[O-],non-mutagenic
+58-56-0,Cc1ncc(CO)c(CO)c1O,non-mutagenic
+16156-55-1,CC(C)CCOS(=O)(=O)C,mutagenic
+17172-88-2,BrC(C(=O)NCc1ccccc1)c2ccccc2,non-mutagenic
+4659-45-4,ClC(=O)c1c(Cl)cccc1Cl,mutagenic
+5460-35-5,NC1=CC(=O)C(=O)c2ccccc12,mutagenic
+13615-38-8,Cc1cc(c2ccccc2c1)[N+](=O)[O-],mutagenic
+421-20-5,COS(=O)(=O)F,mutagenic
+38083-17-9,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2,non-mutagenic
+58-61-7,Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O,non-mutagenic
+630-20-6,ClCC(Cl)(Cl)Cl,non-mutagenic
+146795-46-2,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2[N+](=O)[O-],mutagenic
+78-85-3,CC(=C)C=O,mutagenic
+790-60-3,O1c2c1c3cc4ccccc4cc3c5ccccc25,mutagenic
+1836-77-7,[O-][N+](=O)c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1,mutagenic
+NOCAS_M370,CC[C@@H](C)c1ccccc1O,non-mutagenic
+2461-43-0,C(Oc1ccccc1Cc2ccccc2)C3CO3,mutagenic
+10510-77-7,CC[n+]1c2ccccc2nc3ccccc13,mutagenic
+53043-28-0,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@H](O)C2=CO1,mutagenic
+75586-70-8,C[n+]1c2ccccc2cc3ccc(N)cc13,mutagenic
+605-71-0,[O-][N+](=O)c1cccc2c(cccc12)[N+](=O)[O-],mutagenic
+3022-61-5,CC(=O)C1c2cccc(O)c2C(=O)c3c(O)cccc13,mutagenic
+1746-01-6,Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,non-mutagenic
+92134-97-9,OCC(O)C(O)C(O)C(O)C1SCC(N1N=O)C(=O)O,non-mutagenic
+57-66-9,CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O,non-mutagenic
+96-99-1,OC(=O)c1ccc(Cl)c(c1)[N+](=O)[O-],mutagenic
+4205-90-7,Clc1cccc(Cl)c1NC2=NCCN2,non-mutagenic
+110-61-2,N#CCCC#N,non-mutagenic
+18523-48-3,OC(=O)CN=N#N,non-mutagenic
+406-90-6,FC(F)(F)COC=C,mutagenic
+136112-69-1,[O-][N+](=O)c1ccc(Nc2[nH]cnc3ncnc23)cc1,non-mutagenic
+NOCAS_M361,OC(=O)C[C@H](Cl)C(=O)O,non-mutagenic
+2657-25-2,Oc1ccc(cc1)C(=O)\C=C\c2ccccc2,non-mutagenic
+109-09-1,Clc1ccccn1,mutagenic
+475-54-7,CC1=C(O)C(=C(C(=O)C1=O)C2=C(O)C(=C(C)C(=O)C2=O)O)O,non-mutagenic
+2872-48-2,COc1cc(N)c2C(=O)c3ccccc3C(=O)c2c1N,mutagenic
+NOCAS_M105,C[C@@H](CN(C[C@H](C)OC(=O)C)N=O)OC(=O)C,mutagenic
+105360-93-8,Oc1cc2ccc3cccc4ccc(n1)c2c34,mutagenic
+120812-52-4,[O-][N+](=O)c1ccc2ccc3ccc(c4c5CCCCc5c1c2c34)[N+](=O)[O-],mutagenic
+999-97-3,C[Si](C)(C)N[Si](C)(C)C,non-mutagenic
+963-89-3,Cc1ccc2nc3c(ccc4ccccc34)c(C)c2c1,mutagenic
+7627-38-5,ClCc1cnc(Cl)nc1Cl,mutagenic
+146795-27-9,COc1cccc(NC(=O)c2csc(c2)[N+](=O)[O-])c1,mutagenic
+116-85-8,Nc1ccc(O)c2C(=O)c3ccccc3C(=O)c12,mutagenic
+92-52-4,c1ccc(cc1)c2ccccc2,non-mutagenic
+71400-33-4,[O-][N+](=O)c1ccc2Oc3cc(ccc3Oc2c1)[N+](=O)[O-],mutagenic
+105453-67-6,OC1C(O)c2cc3c(ccc4ccccc34)cc2c5ccccc15,mutagenic
+517-82-8,CCC1=C(O)C(=O)c2c(O)c(O)c(O)c(O)c2C1=O,mutagenic
+110-85-0,C1CNCCN1,non-mutagenic
+138580-44-6,Cc1nc2C(=O)C=CC(=O)c2c3[nH]c4ccccc4c13,mutagenic
+54755-20-3,Cc1ccc2c(cccc2c1)[N+](=O)[O-],mutagenic
+33100-27-5,C1COCCOCCOCCOCCO1,non-mutagenic
+13707-88-5,CC(C)NCC(O)COc1ccccc1CC=C,non-mutagenic
+91259-16-4,[O-][N+](=O)c1ccc2ccc3cccc4c5ccccc5c1c2c34,mutagenic
+78-34-2,CCOP(=S)(OCC)S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC,mutagenic
+106-24-1,CC(=CCC\C(=C\CO)\C)C,non-mutagenic
+89-61-2,[O-][N+](=O)c1cc(Cl)ccc1Cl,mutagenic
+7083-63-8,Nc1cccc2Cc3ccccc3c12,mutagenic
+39932-99-5,CC12CCC3C(CCC4CC(O)CCC34C)C1CCC(=O)N2,non-mutagenic
+4465-94-5,OCCCNP(=O)(O)N(CCCl)CCCl,mutagenic
+115-20-8,OCC(Cl)(Cl)Cl,mutagenic
+149862-55-5,CCCCNc1snc2ccccc12,non-mutagenic
+103-70-8,O=CNc1ccccc1,non-mutagenic
+29743-15-5,CCCCOc1ccc(\C=N\c2ccc(CC)cc2)cc1,mutagenic
+490-91-5,CC(C)C1=CC(=O)C(=CC1=O)C,non-mutagenic
+766-40-5,OC1OC(=O)C(=C1Cl)Cl,mutagenic
+396-30-5,Fc1ccc2ncccc2c1,mutagenic
+100-13-0,[O-][N+](=O)c1ccc(C=C)cc1,mutagenic
+52101-36-7,COC(=O)c1occ(c2ccccc2)c1c3ccccc3,non-mutagenic
+25843-45-2,CN=[N+](C)[O-],mutagenic
+30039-44-2,CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+88-85-7,CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+83996-50-3,CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1cccc(c1)N(CCCl)CCCl)NC(=O)[C@@H](N)Cc2ccc(F)cc2,mutagenic
+23102-68-3,O1C2C1c3cscc3c4cscc24,mutagenic
+62895-88-9,CC(C)OC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OC(C)C)ccc1N,non-mutagenic
+113163-21-6,OC1C=Cc2c(ccc3cccnc23)C1O,mutagenic
+25082-33-1,c1ccc2cc3c(ccc4ccncc34)cc2c1,mutagenic
+1143-38-0,Oc1cccc2Cc3cccc(O)c3C(=O)c12,non-mutagenic
+479-27-6,Nc1cccc2cccc(N)c12,mutagenic
+158366-45-1,CC(=O)c1cccn1[N+](=O)[O-],mutagenic
+100-53-8,SCc1ccccc1,non-mutagenic
+133561-39-4,Nc1ccc(c2ccc(cc2N)[N+](=O)[O-])c(c1)[N+](=O)[O-],mutagenic
+42522-72-5,Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C24OS(=O)(=O)c5ccccc45)c1Br,mutagenic
+103-89-9,CC(=O)Nc1ccc(C)cc1,mutagenic
+122365-34-8,Nc1ncnc2c1ncn2C(c3ccccc3)c4ccccc4,mutagenic
+69304-47-8,OCC1OC(CC1O)N2C=C(\C=C\Br)C(=O)NC2=O,non-mutagenic
+220168-52-5,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccc(cc3)C#N,mutagenic
+118353-05-2,Nc1nc(O)c2ncn(C3CC(CO)C=C3)c2n1,non-mutagenic
+55481-88-4,COC(=O)c1c(O)c2ccccc2c3OC(C)(C)C=Cc13,mutagenic
+1663-39-4,CC(C)(C)OC(=O)C=C,non-mutagenic
+4368-56-3,Nc1c2C(=O)c3ccccc3C(=O)c2c(NC4CCCCC4)cc1S(=O)(=O)O,non-mutagenic
+NOCAS_M160,CCCC[C@@H]1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3,mutagenic
+10318-26-0,O[C@H](CBr)[C@H](O)[C@H](O)[C@@H](O)CBr,mutagenic
+161697-01-4,CCc1nc2ccc(NC)c(C)c2nc1CC,mutagenic
+60110-37-4,CC(C)(Br)C(=O)NCc1ccccc1,non-mutagenic
+868-85-9,COP(=O)OC,mutagenic
+127-07-1,NC(=O)NO,mutagenic
+28553-12-0,CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,non-mutagenic
+14953-63-0,Cn1cnc(c2ccccc2)c1[N+](=O)[O-],mutagenic
+98033-23-9,CNc1ccc2ccc3ccc(O)cc3c2c1,mutagenic
+93261-88-2,[O-][N+](=O)c1oc(C(=O)CBr)c(c2ccccc2)c1c3ccccc3,mutagenic
+91-44-1,CCN(CC)c1ccc2C(=CC(=O)Oc2c1)C,non-mutagenic
+146795-39-3,[O-][N+](=O)c1cc(cs1)C(=O)Nc2cccc(Cl)c2,mutagenic
+602-64-2,Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O,mutagenic
+591-35-5,Oc1cc(Cl)cc(Cl)c1,non-mutagenic
+24463-19-2,ClCc1c2ccccc2cc3ccccc13,mutagenic
+103630-35-9,CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C3=C2C(=O)C(C)(O)C3,non-mutagenic
+109-65-9,CCCCBr,mutagenic
+95-93-2,Cc1cc(C)c(C)cc1C,non-mutagenic
+136861-01-3,Nc1cc(N)c(c2ccccc2)c(c1)[N+](=O)[O-],mutagenic
+146795-32-6,CCc1cccc(NC(=O)c2csc(c2)[N+](=O)[O-])c1,mutagenic
+22216-66-6,COc1ccc([Se]c2ccc(OC)cc2)cc1,mutagenic
+NOCAS_M248,N1[C@@H]2[C@H]1c3cccc4cccc2c34,mutagenic
+129-79-3,[O-][N+](=O)c1ccc2c(c1)C(=O)c3cc(cc(c23)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+119-41-5,CCOC(=O)COc1ccc2C(=O)C=C(Oc2c1)c3ccccc3,non-mutagenic
+NOCAS_M318,Clc1ccc(CO[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1,non-mutagenic
+110-02-1,c1ccsc1,non-mutagenic
+420-46-2,CC(F)(F)F,non-mutagenic
+688-74-4,CCCCOB(OCCCC)OCCCC,non-mutagenic
+105-95-3,O=C1CCCCCCCCCCCC(=O)OCCO1,non-mutagenic
+13010-07-6,CCCN(N=O)C(=N)N[N+](=O)[O-],mutagenic
+64-18-6,OC=O,non-mutagenic
+76002-91-0,CC(C)(c1ccc(OCC(O)CO)cc1)c2ccc(OCC3CO3)cc2,mutagenic
+97-23-4,Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,mutagenic
+74-83-9,CBr,mutagenic
+96346-61-1,CN(C)c1ccc(cc1)C2CC3(C)C(CCC3(O)CCCO)C4CCC5=CC(=O)CCC5=C24,non-mutagenic
+97975-05-8,OCC1OC(CC1O)N2C=C(CCCCl)C(=O)NC2=O,non-mutagenic
+123-72-8,CCCC=O,non-mutagenic
+106532-68-7,CCCCCC(=O)\N=C\1/SN(C(=O)CCCCC)c2ccc(cc12)[N+](=O)[O-],mutagenic
+54357-08-3,Cc1ccc2cc(ccc2c1)[N+](=O)[O-],mutagenic
+1124-33-0,[O-][N+](=O)c1cc[n+]([O-])cc1,mutagenic
+87-68-3,ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl,non-mutagenic
+25003-82-1,c1ccc2c(c1)ccc3cc4cnccc4cc23,mutagenic
+61064-66-2,ClNc1ccc2c(Cc3ccccc23)c1,mutagenic
+98046-75-4,[O-][N+](=O)c1cnc2c(c1)nc3ccccn23,mutagenic
+18028-55-2,Cc1ccc(C)c2c3ccccc3[nH]c12,mutagenic
+92130-56-8,Cc1cc2ncccc2c3ncn(C)c13,non-mutagenic
+480-54-6,C\C=C/1\C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23,mutagenic
+712-12-9,CC(C)CNc1snc2ccccc12,non-mutagenic
+42135-22-8,[O-][N+](=O)c1ccc2C(=O)c3ccccc3c2c1,mutagenic
+153-78-6,Nc1ccc2c(Cc3ccccc23)c1,mutagenic
+17309-86-3,CN(C)c1ccc(cc1)N=Nc2ccc3[nH]ncc3c2,mutagenic
+49852-85-9,BrCc1c2ccccc2c3ccc4cccc5ccc1c3c45,mutagenic
+836-37-3,COC(=O)\C(=C\c1oc(cc1)[N+](=O)[O-])\C#N,mutagenic
+15254-64-5,Cc1cc(C)c2c(ccc3ccccc23)c1,mutagenic
+619-17-0,Nc1cc(ccc1C(=O)O)[N+](=O)[O-],mutagenic
+513-85-9,CC(O)C(C)O,non-mutagenic
+41340-19-6,CCC1(CC(=O)O)OCCc2c1[nH]c3c(C)cccc23,non-mutagenic
+3811-71-0,Nc1cc(N)c(cc1N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(O)c(c4)C(=O)O)N=Nc5ccc(cc5)S(=O)(=O)O,mutagenic
+95969-40-7,C[N+]1([O-])CCC(=CC1)c2ccccc2,non-mutagenic
+6534-28-7,CC(=O)Nc1ccc(NC(=O)C)c2C(=O)c3ccccc3C(=O)c12,mutagenic
+357-57-3,COc1cc2N3[C@H]4[C@@H]5[C@@H](CC3=O)OCC=C6CN7CC[C@]4([C@H]7C[C@@H]56)c2cc1OC,non-mutagenic
+83407-42-5,CNc1c(C)cc2ncccc2c1N,non-mutagenic
+24953-56-8,COc1nncc2ccccc12,non-mutagenic
+83905-01-5,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,non-mutagenic
+321-14-2,OC(=O)c1cc(Cl)ccc1O,non-mutagenic
+62641-67-2,C[C@H]1CN(N=O)C(=O)NC1=O,mutagenic
+94500-44-4,ClCc1cc2c3ccccc3cc4ccc5cccc1c5c24,mutagenic
+6223-35-4,CC(C)c1ccc(C)c2c(cc(C)c2c1)S(=O)(=O)O,non-mutagenic
+100-17-4,COc1ccc(cc1)[N+](=O)[O-],mutagenic
+NOCAS_M212,O1[C@@H]2C=Cc3c(ccc4c5C=Cc6cccc(cc34)c56)[C@H]12,mutagenic
+63642-50-2,O=C1CCCc2c1ccc3c2ccc4ccccc34,mutagenic
+108-45-2,Nc1cccc(N)c1,mutagenic
+140-79-4,O=NN1CCN(CC1)N=O,mutagenic
+56-93-9,C[N+](C)(C)Cc1ccccc1,non-mutagenic
+3173-72-6,O=C=Nc1cccc2c(cccc12)N=C=O,non-mutagenic
+112-55-0,CCCCCCCCCCCCS,non-mutagenic
+13395-02-3,COc1cccc2c1cc3NC(=O)c4cc5OCOc5c2c34,mutagenic
+505-29-3,C1CSCCS1,mutagenic
+NOCAS_M67,NC(=O)C1(O[C@H]1C(=O)c2ccccc2)C(=O)N,mutagenic
+101328-75-0,CCCCCn1cc2C[C@@H]3[C@H](C=C(C)CN3C)c4cccc1c24,mutagenic
+838-88-0,Cc1cc(Cc2ccc(N)c(C)c2)ccc1N,mutagenic
+75-87-6,ClC(Cl)(Cl)C=O,mutagenic
+16974-10-0,CCCCCC\C=C/CCCCCCOC(=O)C,non-mutagenic
+135-76-2,Oc1ccc2c(cccc2c1)S(=O)(=O)O,non-mutagenic
+5975-78-0,CC1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1,non-mutagenic
+56-53-1,CC\C(=C(\CC)/c1ccc(O)cc1)\c2ccc(O)cc2,non-mutagenic
+3025-52-3,CCN(CC)c1ccc(cc1)N=Nc2ccc(cc2)[N+](=O)[O-],mutagenic
+580-15-4,Nc1ccc2ncccc2c1,non-mutagenic
+98-91-9,OC(=S)c1ccccc1,non-mutagenic
+962-58-3,CCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C,mutagenic
+4435-53-4,COC(C)CCOC(=O)C,non-mutagenic
+299-28-5,OCC(O)C(O)C(O)C(O)C(=O)O,non-mutagenic
+143603-80-9,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3ccc(O)cc3,mutagenic
+2645-07-0,OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+108-80-5,O=C1NC(=O)NC(=O)N1,non-mutagenic
+84030-17-1,Oc1ccc2cc(cc(c2c1N=Nc3ccc(cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+1253-28-7,CCCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12C)C(=O)C,non-mutagenic
+55556-85-9,O[C@H]1CCCN(C1)N=O,mutagenic
+4252-78-2,ClCC(=O)c1ccc(Cl)cc1Cl,mutagenic
+73215-03-9,[O-][N+](=O)c1ccc(CNc2[nH]cnc3ncnc23)cc1,mutagenic
+13177-25-8,Nc1ccc2cccc3c4ccccc4c1c23,mutagenic
+37797-31-2,CC(=O)OCc1ccc(cc1)N=Nc2ccc(COC(=O)C)cc2,mutagenic
+111712-45-9,CC(OP(=O)(OC(C)C(Br)CBr)OC(C)C(Br)CBr)C(Br)CBr,mutagenic
+64920-32-7,O[C@@H]1C=Cc2ccc3c(ccc4ccccc34)c2[C@H]1O,mutagenic
+103946-55-0,C(OCC1CCC2OC2C1)C3CCC4OC4C3,mutagenic
+57309-27-0,CC1(N(O)c2ccccc2C1=O)c3ccccc3,non-mutagenic
+224-41-9,c1ccc2c(c1)ccc3cc4ccc5ccccc5c4cc23,mutagenic
+135105-89-4,COc1cc(OC)c2C3C=COC3Oc2c1,mutagenic
+630-16-0,BrCC(Br)(Br)Br,mutagenic
+142044-37-9,C[n+]1cccc2[C@@H]3O[C@@H]3C=Cc12,mutagenic
+3585-32-8,CNN=NC,mutagenic
+125372-29-4,Cc1cc2ncccc2c3nc(N=N#N)n(C)c13,mutagenic
+133743-71-2,COC(=O)C1=C(C)N=C(C)C(=C(O)OCCc2ccc(cc2)N3CCN(CC3)C(c4ccccc4)c5ccccc5)C1c6cccc(c6)[N+](=O)[O-],non-mutagenic
+134109-03-8,OC1C=Cc2c(ccc3c(Cl)c4ccccc4cc23)C1O,mutagenic
+42286-46-4,O=C1C(=O)c2cc3ccccc3c4ccc5cccc1c5c24,mutagenic
+101021-43-6,Cc1ccc2c(ccc3[nH]c4ccc5ccccc5c4c23)c1,mutagenic
+2782-91-4,CN(C)C(=S)N(C)C,non-mutagenic
+63224-45-3,CCCCCCCCCCCCCCN(OC(=O)C)c1ccc2c(Cc3ccccc23)c1,mutagenic
+463-51-4,C=C=O,mutagenic
+119239-64-4,OC1C(O)c2ccc3c(ccc[n+]3[O-])c2C4OC14,non-mutagenic
+2039-87-4,Clc1ccccc1C=C,non-mutagenic
+88746-58-1,BrCc1cc2c3ccccc3c4cccc(c1)c24,mutagenic
+90301-75-0,NC1=NC(=O)N(C=C1CCCl)C2CC(O)C(CO)O2,non-mutagenic
+4189-44-0,NC(=S(=O)=O)N,mutagenic
+191861-18-4,Fc1cnc2c(ccc3ncc(F)cc23)c1,non-mutagenic
+299-88-7,C\C(=C(/CCOC(=O)c1ccccc1)\SC(=O)c2ccccc2)\N(Cc3cnc(C)nc3N)C=O,non-mutagenic
+37364-66-2,C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)O,non-mutagenic
+618-87-1,Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+14918-69-5,Oc1c(Cl)c(Cl)c(O)c2C(=O)C=CC(=O)c12,mutagenic
+27321-96-6,CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OCCOCCO,non-mutagenic
+172374-59-3,CC(=O)Nc1ccc(Oc2ccc(cc2)N(O)C=O)cc1,mutagenic
+146795-42-8,[O-][N+](=O)c1cc(cs1)C(=O)Nc2cccc(Br)c2,mutagenic
+396-31-6,Fc1cnc2ccccc2c1,non-mutagenic
+5437-38-7,Cc1cccc(C(=O)O)c1[N+](=O)[O-],mutagenic
+122-69-0,O=C(OC\C=C\c1ccccc1)\C=C\c2ccccc2,mutagenic
+3689-24-5,CCOP(=S)(OCC)OP(=S)(OCC)OCC,mutagenic
+34433-31-3,NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1,non-mutagenic
+117066-35-0,O[C@H]1[C@H](O)c2nc3ccc4ccccc4c3cc2c5ccccc15,non-mutagenic
+1116-40-1,CC(C)CN(CC(C)C)CC(C)C,non-mutagenic
+153654-34-3,Oc1c(cc2c3ccccc3[nH]c2c1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+589-15-1,BrCc1ccc(Br)cc1,non-mutagenic
+83-38-5,Clc1cccc(Cl)c1C=O,non-mutagenic
+102408-26-4,CNc1nc2c3cccnc3ccc2n1C,mutagenic
+66860-80-8,ClCC1(C(Cl)Cl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl,non-mutagenic
+107-15-3,NCCN,mutagenic
+153260-24-3,Nc1nc2C3CCCNC3CCc2s1,non-mutagenic
+133-37-9,O[C@@H]([C@H](O)C(=O)O)C(=O)O,non-mutagenic
+54954-12-0,OC[C@H]1O[C@@H](Oc2cc(O)cc3Oc4c(O)ccc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O,mutagenic
+148-79-8,c1ccc2[nH]c(nc2c1)c3cscn3,mutagenic
+2438-72-4,CCCCOc1ccc(CC(=O)NO)cc1,mutagenic
+5709-67-1,[O-][N+](=O)c1nc2ccccc2[nH]1,mutagenic
+67730-11-4,Cc1cccn2c1nc3ccc(N)nc23,mutagenic
+5855-71-0,Nc1ccc(c2ccc(N)cc2[N+](=O)[O-])c(c1)[N+](=O)[O-],mutagenic
+159092-81-6,[O-][N+](=O)c1ccc2c(c1)cc(c3ccc(cc23)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+645-09-0,NC(=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+92-48-8,Cc1ccc2OC(=O)C=Cc2c1,non-mutagenic
+53-43-0,CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2=O,non-mutagenic
+100-65-2,ONc1ccccc1,mutagenic
+153654-32-1,Oc1c(cc2c3cc(ccc3[nH]c2c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+623-10-9,Cc1ccc(NO)cc1,mutagenic
+91-23-6,COc1ccccc1[N+](=O)[O-],mutagenic
+119-39-1,Oc1nncc2ccccc12,non-mutagenic
+88-05-1,Cc1cc(C)c(N)c(C)c1,mutagenic
+809-73-4,CC(C)(C)C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C,non-mutagenic
+111070-57-6,[O-][N+](=O)c1oc(\C=N\N2C(=O)C=C(C=C2c3ccccc3)c4ccccc4)cc1,mutagenic
+19322-27-1,CC1=C(O)C(=O)CO1,mutagenic
+NOCAS_M260,CC[C@@H](Cl)[N+](=O)[O-],mutagenic
+31383-81-0,COC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OC)ccc1N,mutagenic
+40855-12-7,OCCNCc1oc(cc1)[N+](=O)[O-],mutagenic
+149396-88-3,COc1cc(C(O)c2ncc([N+](=O)[O-])n2C)c(O)c(c1)C(C)(C)C,mutagenic
+88-89-1,Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+67604-48-2,Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2,non-mutagenic
+122-48-5,COc1cc(CCC(=O)C)ccc1O,non-mutagenic
+134-72-5,CN[C@H](C)[C@@H](O)c1ccccc1,non-mutagenic
+62-31-7,NCCc1ccc(O)c(O)c1,mutagenic
+18829-55-5,CCCC\C=C\C=O,mutagenic
+58086-32-1,COC(=O)c1cccc2Oc3c4[C@@H]5C=CO[C@H]5Oc4cc(OC)c3C(=O)c12,mutagenic
+1845-30-3,CC1=CC(O)C2CC1C2(C)C,non-mutagenic
+163930-30-1,ICCc1ccc(OCc2ccccc2)cc1,mutagenic
+143603-75-2,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3cc(OC)c(OC)c(OC)c3,mutagenic
+NOCAS_M101,[O-][N+](=O)c1ccc(s1)[C@@H]2NC(=O)c3ccccc3N2,mutagenic
+129401-88-3,C=CC(=O)N1CCN(CC1)c2ccccc2,non-mutagenic
+39565-00-9,CC(=O)c1ccc(s1)[N+](=O)[O-],mutagenic
+290-37-9,c1cnccn1,non-mutagenic
+2523-37-7,CC1c2ccccc2c3ccccc13,mutagenic
+79-94-7,CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2,non-mutagenic
+107-25-5,COC=C,non-mutagenic
+152-84-1,OC1COC(OCC2OC(Oc3ccc4C(=O)c5ccccc5C(=O)c4c3O)C(O)C(O)C2O)C(O)C1O,non-mutagenic
+79-43-6,OC(=O)C(Cl)Cl,mutagenic
+82-05-3,O=C1c2ccccc2c3cccc4cccc1c34,mutagenic
+111712-47-1,CC(Br)C(Br)COP(=O)(OCC(Br)C(C)Br)OCC(Br)C(C)Br,mutagenic
+34256-82-1,CCOCN(C(=O)CCl)c1c(C)cccc1CC,non-mutagenic
+80-82-0,OS(=O)(=O)c1ccccc1[N+](=O)[O-],non-mutagenic
+106-30-9,CCCCCCC(=O)OCC,non-mutagenic
+39638-32-9,CC(C)(Cl)OC(C)(C)Cl,mutagenic
+4792-83-0,CCOc1ccc(cc1)N=[N+]([O-])c2ccc(OCC)cc2,non-mutagenic
+78448-07-4,Oc1ccc2c(ccc3[nH]c4ccc5ccccc5c4c23)c1,mutagenic
+82-50-8,OS(=O)(=O)c1cccc2C(=O)c3c(cccc3[N+](=O)[O-])C(=O)c12,mutagenic
+NOCAS_M174,CC(=C)C(=O)OC[C@H]1CO1,mutagenic
+125157-98-4,CC1C2C(=Nc3ccc(C)cc23)N(C)c4ccccc14,mutagenic
+21638-36-8,CC1CN(\N=C\c2oc(cc2)[N+](=O)[O-])C(=O)N1,mutagenic
+109621-21-8,COC(=O)C(CSCC(Br)c1ccccc1)NC(=O)C,non-mutagenic
+72-57-1,Cc1cc(ccc1N=Nc2c(O)c3c(N)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5c(O)c6c(N)cc(cc6cc5S(=O)(=O)O)S(=O)(=O)O)c(C)c4,mutagenic
+140-49-8,CC(=O)Nc1ccc(cc1)C(=O)CCl,mutagenic
+2832-19-1,OCNC(=O)CCl,non-mutagenic
+497841-28-8,C[C@@H](Nc1[nH]cnc2nc(cc12)c3ccc(CCl)cc3)c4ccccc4,mutagenic
+96910-73-5,CC1C=C(C=O)C(=CC2(O)CC(C)(C)CC12)C=O,mutagenic
+25956-17-6,COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+57816-08-7,C1c2ccc3ccccc3c2Cc4ccc5ccccc5c14,mutagenic
+1149-99-1,CC1=C2C(O)C(C)(CO)C=C2C(=O)C(C)(O)C13CC3,mutagenic
+624-76-0,OCCI,mutagenic
+14882-94-1,CC(=O)OC(C)(C)C1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C,non-mutagenic
+100-03-8,OS(=O)c1ccc(Cl)cc1,non-mutagenic
+57-41-0,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,non-mutagenic
+835-64-3,Oc1ccccc1c2oc3ccccc3n2,non-mutagenic
+68268-44-0,CC(C)CN(C(=O)CCCl)c1snc2ccccc12,non-mutagenic
+91-93-0,COc1cc(ccc1N=C=O)c2ccc(N=C=O)c(OC)c2,mutagenic
+74940-61-7,COP(=O)(OC)C(OC(=O)CCl)C(Cl)(Cl)Cl,non-mutagenic
+393-77-1,Oc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],non-mutagenic
+62018-92-2,CCCCN(CCC(=O)O)N=O,mutagenic
+25074-67-3,Clc1ccc2c(oc3ccccc23)c1,mutagenic
+124878-08-6,COc1cc(OC)c(cc1OC)C2OC2C,mutagenic
+119-26-6,NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+522-06-5,COc1c2ccoc2nc3c(OC)c4OCOc4cc13,mutagenic
+119-15-3,Oc1ccc(Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1,mutagenic
+75464-10-7,CCC(=O)C1c2cccc(O)c2C(=O)c3c(O)cccc13,mutagenic
+3626-29-7,OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(N=Nc5ccc(O)c(c5)C(=O)O)c6cc(ccc46)S(=O)(=O)O,mutagenic
+158729-30-7,[O-][N+](=O)c1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1Cl,non-mutagenic
+67274-52-6,CC(=O)N(O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+334-48-5,CCCCCCCCCC(=O)O,non-mutagenic
+96563-01-8,NC(CSC(F)(F)C(F)Cl)C(=O)O,non-mutagenic
+482-27-9,COc1c2OC(=O)C=Cc2c(OC)c3ccoc13,non-mutagenic
+1563-66-2,CNC(=O)Oc1cccc2CC(C)(C)Oc12,non-mutagenic
+108283-47-2,CC(C)(C)OC(=O)C(N)CN=N#N,mutagenic
+94-80-4,CCCCOC(=O)COc1ccc(Cl)cc1Cl,non-mutagenic
+634-67-3,Nc1ccc(Cl)c(Cl)c1Cl,non-mutagenic
+31647-36-6,Cc1cc2cccc3ccc4c5ccccc5cc1c4c23,mutagenic
+1574-41-0,C\C=C/C=C,non-mutagenic
+611-33-6,Clc1cccc2cccnc12,mutagenic
+65271-80-9,OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12,mutagenic
+341-69-5,CN(C)CCO[C@H](c1ccccc1)c2ccccc2C,non-mutagenic
+NOCAS_M231,CCc1c(O)ccc2c3CCO[C@@](CC)(CC(=O)O)c3[nH]c12,mutagenic
+57-83-0,CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,non-mutagenic
+603-02-1,Cc1ccc(c(C)c1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+6300-61-4,Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)O)c(N)cc1N,mutagenic
+5141-20-8,CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)O)C=C3)c5ccc(cc5)S(=O)(=O)O,mutagenic
+13177-26-9,Nc1cc2c3ccccc3c4cccc(c1)c24,mutagenic
+10567-95-0,Cc1cc2c(C)c3ccccc3nc2c4ccccc14,mutagenic
+488-11-9,OC(=O)\C(=C(/Br)\C=O)\Br,mutagenic
+141-84-4,O=C1CSC(=S)N1,non-mutagenic
+58632-95-4,CC(C)(C)OC(=O)O\N=C(/C#N)\c1ccccc1,non-mutagenic
+106-95-6,BrCC=C,mutagenic
+314-40-9,CCC(C)N1C(=O)NC(=C(Br)C1=O)C,non-mutagenic
+53757-28-1,[O-][N+](=O)c1oc(cc1)c2cscn2,mutagenic
+2315-20-0,NC(=N)NN=C(\C=C/c1oc(cc1)[N+](=O)[O-])\C=C/c2oc(cc2)[N+](=O)[O-],mutagenic
+NOCAS_M526,ClC1=C(Cl)[C@@]2(Cl)[C@H]3COS(=O)OC[C@@H]3[C@]1(Cl)C2(Cl)Cl,non-mutagenic
+120-82-1,Clc1ccc(Cl)c(Cl)c1,non-mutagenic
+NOCAS_M456,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N6CCOC[C@H]6C#N)c4c(O)c3C(=O)c12)C(=O)CO,non-mutagenic
+98736-45-9,COc1cccc(CN(C)N=O)c1,mutagenic
+13007-92-6,[C-]#[O+],non-mutagenic
+38915-38-7,CCCCOc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2n1,mutagenic
+108-69-0,Cc1cc(C)cc(N)c1,mutagenic
+58-90-2,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,non-mutagenic
+2598-29-0,CC(=O)Oc1cccc2cccnc12,non-mutagenic
+34522-72-0,Fc1cc(F)c2cccnc2c1,mutagenic
+3179-47-3,CCCCCCCCCCOC(=O)C(=C)C,non-mutagenic
+579-07-7,CC(=O)C(=O)c1ccccc1,non-mutagenic
+27532-75-8,Cc1ccc2cc3ccccc3c(C)c2c1,mutagenic
+958-09-8,Nc1ncnc2c1ncn2C3CC(O)C(CO)O3,non-mutagenic
+75-33-2,CC(C)S,non-mutagenic
+4985-70-0,Clc1cccc2cc3ccccc3cc12,non-mutagenic
+72076-98-3,c1ccc2c(c1)cc3sc4cccc5ccc2c3c45,mutagenic
+91598-91-3,CC(=O)Nc1ccc2ccc3c(O)ccc4ccc1c2c34,mutagenic
+81-48-1,Cc1ccc(Nc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)cc1,non-mutagenic
+86412-49-9,CC(=O)N(O)c1ccc(Cl)c(Cl)c1,non-mutagenic
+160543-04-4,OCc1ccc2nc3c(ccc4ccccc34)c(CO)c2c1,mutagenic
+27946-19-6,ClC(C(=O)NCc1ccccc1)c2ccccc2,mutagenic
+8065-41-6,C[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)C=O,non-mutagenic
+3268-87-9,Clc1c(Cl)c(Cl)c2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c1Cl,non-mutagenic
+4494-26-2,OCC1OC(CC1O)N2C=C(C=O)C(=O)NC2=O,non-mutagenic
+1689-71-0,O1C(C1c2ccccc2)c3ccccc3,non-mutagenic
+94500-53-5,OCc1cc2cccc3ccc4cc5ccccc5c1c4c23,non-mutagenic
+145627-70-9,OC1C(O)c2ccc3c4CCCc4ccc3c2C5OC15,mutagenic
+21655-84-5,Cc1nccc2c3ccccc3[nH]c12,mutagenic
+144605-96-9,COC(=O)C1Cc2c([nH]c3ccc(cc23)[N+](=O)[O-])C(C)N1N=O,mutagenic
+14097-03-1,CCN(CC[N+](C)(C)C)c1ccc(cc1)N=Nc2ccc(cc2Cl)[N+](=O)[O-],mutagenic
+35231-44-8,COc1ccc2C(=CC(=O)Oc2c1)CBr,non-mutagenic
+120209-97-4,Nc1ccc2nc3cc(N)ccc3nc2c1,mutagenic
+389104-59-0,CC(C)(C)c1c(N)ccc2c1Cc3ccccc23,non-mutagenic
+91-20-3,c1ccc2ccccc2c1,non-mutagenic
+150-76-5,COc1ccc(O)cc1,non-mutagenic
+98033-22-8,CN1CCc2c1ccc3ccc4ccc(O)cc4c23,mutagenic
+132742-04-2,[O-][N+](=O)c1ccc2ccc3c4C=CCCc4cc5ccc1c2c35,mutagenic
+NOCAS_M534,C[C@@H](O)CNC[C@@H](C)O,non-mutagenic
+51-17-2,c1ccc2[nH]cnc2c1,non-mutagenic
+66850-95-1,OC(=O)CCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O,non-mutagenic
+152-20-5,COP(=O)(OC)SC,non-mutagenic
+19020-26-9,CCc1ccnc2ccccc12,non-mutagenic
+54556-98-8,CCCOC(C(=O)OC1CCN(C)CC1)(c2ccccc2)c3ccccc3,non-mutagenic
+34430-24-5,CCC[CH-][N+](=O)[O-],non-mutagenic
+843-55-0,Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3,non-mutagenic
+42509-80-8,CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,mutagenic
+2393-18-2,Nc1ccc(\C=C\C(=O)O)cc1,non-mutagenic
+352-11-4,Fc1ccc(CCl)cc1,non-mutagenic
+95-63-6,Cc1ccc(C)c(C)c1,non-mutagenic
+627-03-2,CCOCC(=O)O,non-mutagenic
+39501-62-7,ONc1ccc(Oc2ccccc2)cc1,mutagenic
+150-30-1,NC(Cc1ccccc1)C(=O)O,non-mutagenic
+91-95-2,Nc1ccc(cc1N)c2ccc(N)c(N)c2,mutagenic
+78996-87-9,Cc1cc2c(O)cccc2c3cc4ccccc4cc13,mutagenic
+81840-15-5,COc1ccc(cc1OC)C(=O)N2CCN(CC2)c3ccc4NC(=O)CCc4c3,non-mutagenic
+105-54-4,CCCC(=O)OCC,non-mutagenic
+4560-58-1,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(=O)C12C,non-mutagenic
+10353-98-7,[O-][N+](=O)c1ccc2cccc3C=Cc1c23,mutagenic
+2223-82-7,CC(C)(COC(=O)C=C)COC(=O)C=C,non-mutagenic
+103088-83-1,O=C1C=Cc2ccc3c(ccc4ccccc34)c2C1=O,mutagenic
+608-25-3,Cc1c(O)cccc1O,non-mutagenic
+85-83-6,Cc1ccccc1N=Nc2ccc(N=Nc3c(O)ccc4ccccc34)c(C)c2,mutagenic
+80266-02-0,COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4cc(ccc24)N=N#N,mutagenic
+6754-13-8,C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@]3(C)[C@H]1C=CC3=O,non-mutagenic
+2307-69-9,CC(C)OS(=O)(=O)c1ccc(C)cc1,mutagenic
+102877-14-5,Nc1cccc2nc3cccc(N)c3nc12,non-mutagenic
+NOCAS_M323,CN(C)CC[C@@H](c1ccccc1)c2ccccn2,non-mutagenic
+100-00-5,[O-][N+](=O)c1ccc(Cl)cc1,mutagenic
+13925-00-3,CCc1cnccn1,non-mutagenic
+58139-51-8,Nc1nc(cs1)c2cc(cs2)[N+](=O)[O-],mutagenic
+215226-73-6,OC(=O)\C(=C(\CCl)/C(Cl)Cl)\Cl,mutagenic
+556-18-3,Nc1ccc(C=O)cc1,non-mutagenic
+87976-77-0,OS(=O)(=O)OCc1c2ccccc2cc3c1ccc4ccccc34,mutagenic
+6837-97-4,Oc1ccc(Cl)c2C(=O)c3c(O)ccc(Cl)c3C(=O)c12,mutagenic
+156-51-4,OS(=O)(=O)ONNCCc1ccccc1,mutagenic
+4836-66-2,OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+156243-44-6,CNc1ccc2ncc(C)nc2c1C,mutagenic
+42464-80-2,CC(=O)Nc1cccc2ncccc12,non-mutagenic
+676-46-0,OC(CC(=O)O)C(=O)O,non-mutagenic
+160637-28-5,Cc1ccc2nc3c4C=CC(O)C(O)c4ccc3c(C)c2c1,mutagenic
+71439-68-4,C1CN=C(N\N=C\c2c3ccccc3c(\C=N\NC4=NCCN4)c5ccccc25)N1,mutagenic
+15444-20-9,COc1cc2ccnc3C(=O)c4ccccc4c(c1OC)c23,mutagenic
+1555-94-8,CCOc1cccc2cccnc12,non-mutagenic
+94-41-7,O=C(\C=C\c1ccccc1)c2ccccc2,non-mutagenic
+105-39-5,CCOC(=O)CCl,non-mutagenic
+131524-41-9,O\N=C\c1cccc[n+]1CCOCC#C,non-mutagenic
+527-61-7,CC1=CC(=O)C=C(C)C1=O,non-mutagenic
+555-77-1,ClCCN(CCCl)CCCl,non-mutagenic
+3077-85-8,[O-][N+](=O)c1ccc2[nH]c3ccccc3c2c1,mutagenic
+105928-88-9,NC(CN=N#N)C(=O)O,mutagenic
+90223-04-4,Cn1c(N)nc2cc(O)ccc12,non-mutagenic
+81593-11-5,CS(=O)(=O)N1C2C1c3ccccc3c4ccccc24,mutagenic
+4812-40-2,OCCn1c(CO)ncc1[N+](=O)[O-],mutagenic
+50-24-8,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,non-mutagenic
+149127-57-1,CCN=NC(C)(C)OO,non-mutagenic
+79-20-9,COC(=O)C,non-mutagenic
+79-00-5,ClCC(Cl)Cl,non-mutagenic
+100288-36-6,CC1C=C(C=O)C(C=O)C(O)C2CC(C)(C)CC12,non-mutagenic
+81-14-1,CC(=O)c1c(C)c(c(c(c1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],non-mutagenic
+1068-57-1,CC(=O)NN,mutagenic
+2835-95-2,Cc1ccc(N)cc1O,mutagenic
+107456-13-3,CCCCOC(=O)c1cccc2cccnc12,non-mutagenic
+343-27-1,COc1ccc2c(c1)[nH]c3c(C)nccc23,mutagenic
+87625-62-5,CC1CC2(OC3OC(CO)C(O)C(O)C3O)C=C(C)C4(CC4)C(C)(O)C2C1=O,mutagenic
+88598-58-7,[O-][N+](=O)c1c2CCCCc2c3ccc4cccc5ccc1c3c45,non-mutagenic
+149396-89-4,Cn1c(ncc1[N+](=O)[O-])C(O)c2cc(cc(c2O)C(C)(C)C)C(C)(C)C,non-mutagenic
+1838-56-8,CC(=O)Nc1cc2Cc3ccccc3c2cc1O,non-mutagenic
+7597-18-4,[O-][N+](=O)c1ccc2c[nH]nc2c1,mutagenic
+13675-34-8,CC(=C)C(=O)OCCCCCOC(=O)C(=C)C,non-mutagenic
+575-41-7,Cc1cc(C)c2ccccc2c1,non-mutagenic
+NOCAS_M471,CCCCCCCCCCCC[C@H]1CO1,non-mutagenic
+155164-67-3,Cc1ccc(cc1)C(=O)N2N=CC(=C(Cl)C2=O)Cl,non-mutagenic
+140460-97-5,OC1C2OC2c3c(ccc4cc5c(ccc6ccccc56)nc34)C1O,mutagenic
+138805-29-5,Cc1ccc(N)cc1N=Nc2cc(N)ccc2C,mutagenic
+51-44-5,OC(=O)c1ccc(Cl)c(Cl)c1,non-mutagenic
+36274-29-0,Cc1ncc2CCCc2n1,non-mutagenic
+357204-50-3,CCCCON(OC(=O)C)C(=O)c1ccc2ccccc2c1,mutagenic
+33868-17-6,CN(N=O)C#N,mutagenic
+1897-45-6,Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl,non-mutagenic
+271-89-6,o1ccc2ccccc12,non-mutagenic
+81-88-9,CCN(CC)c1ccc2c(c3ccccc3C(=O)O)c4ccc(cc4[o+]c2c1)N(CC)CC,mutagenic
+100-97-0,C1N2CN3CN(CN1C3)C2,mutagenic
+NOCAS_M460,C[N@+]1([O-])CCC[C@@H]1c2cccnc2,non-mutagenic
+2835-68-9,NC(=O)c1ccc(N)cc1,non-mutagenic
+4548-53-2,Cc1cc(C)c(cc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+50618-02-5,COc1ccc(cc1)C2OC2C,mutagenic
+621-95-4,Nc1ccc(CCc2ccc(N)cc2)cc1,mutagenic
+218-01-9,c1ccc2c(c1)ccc3c4ccccc4ccc23,mutagenic
+24245-98-5,[O-][N+](=O)c1cccc2nscc12,mutagenic
+2437-29-8,CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3,non-mutagenic
+117-61-3,Nc1ccc(c2ccc(N)cc2S(=O)(=O)O)c(c1)S(=O)(=O)O,non-mutagenic
+13132-28-0,[O-][N+](=O)C1=Cc2cccc3cccc1c23,mutagenic
+108-21-4,CC(C)OC(=O)C,non-mutagenic
+53757-30-5,[O-][N+](=O)c1oc(\C=C/c2csc(NC=O)n2)cc1,mutagenic
+116374-64-2,COC(=O)c1ccc(c2c(NCCCN(C)C)c3ccccc3nc12)[N+](=O)[O-],mutagenic
+17241-59-7,OCc1ccc2C(=O)c3ccccc3C(=O)c2c1,non-mutagenic
+54292-63-6,CCN(CC)c1ccc(cc1)N=Nc2cccnc2,non-mutagenic
+110-49-6,COCCOC(=O)C,mutagenic
+80214-83-1,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)\C(=N\OCOCCOC)\C(C)C(O)C1(C)O,non-mutagenic
+23537-16-8,Cc1cc(O)c2C(=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)c8c(O)cc(C)cc8C(=O)C467)C35C(=O)c2c1)O,non-mutagenic
+613-50-3,[O-][N+](=O)c1ccc2ncccc2c1,mutagenic
+191861-16-2,Fc1cc2cccnc2c3cccnc13,mutagenic
+106532-69-8,CCCCCCCC(=O)\N=C\1/SN(C(=O)CCCCCCC)c2ccc(cc12)[N+](=O)[O-],mutagenic
+6149-33-3,Nc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+17722-71-3,OC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1,non-mutagenic
+79-41-4,CC(=C)C(=O)O,non-mutagenic
+607-59-0,CN(C)c1ccc(cc1)N=Nc2cccc3ccccc23,mutagenic
+54-88-6,CN(C)c1ccc(N=Nc2ccccc2)c(C)c1,mutagenic
+23250-39-7,Nc1c2ccccc2nc3ccc(Cl)cc13,mutagenic
+93106-60-6,CCN1CCN(CC1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4,mutagenic
+118745-12-3,CCC(=O)N(O)c1ccc(\C=C\c2ccccc2)cc1,mutagenic
+NOCAS_M218,BrC[C@@H](Br)COP(=O)(OC[C@H](Br)CBr)OC[C@H](Br)CBr,mutagenic
+74340-04-8,OC1C=Cc2c(cc3c4ccccc4c5c6ccccc6cc2c35)C1O,mutagenic
+4463-22-3,CC(=O)N(O)c1ccc(cc1)c2ccccc2,mutagenic
+2212-99-9,CC1(C)CC2C=C(C=O)C34CC3(C2C1)C(=O)OC4O,mutagenic
+NOCAS_M90,C[C@@]1(CO1)c2ccc(cc2)[N+](=O)[O-],mutagenic
+31464-26-3,CN(CCC#N)c1ccc(cc1)N=Nc2ccccc2,mutagenic
+26761-45-5,CCCCCCC(C)(C)C(=O)OC[C@@H]1CO1,mutagenic
+116-14-3,FC(=C(F)F)F,non-mutagenic
+138914-14-4,C[C@H](CO)[N+](=O)[O-],non-mutagenic
+2390-59-2,CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3)N(CC)CC,mutagenic
+15356-70-4,CC(C)[C@H]1CC[C@H](C)C[C@@H]1O,non-mutagenic
+117066-30-5,OC1C=Cc2c(ccc3nc4ccc5ccccc5c4cc23)C1O,mutagenic
+NOCAS_M84,CC[C@@]12O[C@]1(C(=O)OC)C(=O)O[C@H]2C,mutagenic
+NOCAS_M245,CCCCCCOC[C@H]1CO1,mutagenic
+85977-49-7,CN(C)S(=O)(=O)CCNC(=O)N(CCCl)N=O,mutagenic
+57-50-1,OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,non-mutagenic
+NOCAS_M461,CCCCCCCCC\C=C\C[C@H]1CC(=O)OC1=O,non-mutagenic
+183249-38-9,CC1C=Cc2ccc3ccc4ccccc4c3c12,non-mutagenic
+37151-16-9,Nc1nc(nc2c1ncn2C3OC(CO)C(O)C3O)c4ccc(cc4)[N+](=O)[O-],mutagenic
+151378-31-3,OC1C(O)c2cccc3c4cc5ccccc5cc4C6(OC16)c23,mutagenic
+1169-60-4,COC(=O)c1cc2OCOc2c3c4cccc(OC)c4cc(c13)[N+](=O)[O-],mutagenic
+NOCAS_M426,C[C@@H]1C(C)(C)c2cc(C)c(cc2C1(C)C)C(=O)C,non-mutagenic
+10396-63-1,OC1COC(Nc2ccc(cc2)[N+](=O)[O-])C(O)C1O,non-mutagenic
+110786-18-0,[O-][N+](=O)c1ccccc1COC(=O)c2ccccc2,non-mutagenic
+1609-93-4,OC(=O)\C=C\Cl,mutagenic
+81943-37-5,CC(=O)OCN(N=O)c1ccccc1,mutagenic
+96-54-8,Cn1cccc1,non-mutagenic
+574-25-4,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(S)ncnc23,mutagenic
+144561-63-7,[O-][N+](=O)c1ccc2c(CCc3cc4CCCCc4cc23)c1,mutagenic
+357204-48-9,[O-][N+](=O)c1cccc(c1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,mutagenic
+137-07-5,Nc1ccccc1S,mutagenic
+88-44-8,Cc1ccc(N)c(c1)S(=O)(=O)O,non-mutagenic
+135086-92-9,Oc1c2nc3ccccc3c2nnn1\N=C\c4ccccc4,mutagenic
+56-04-2,Cc1cc(O)nc(S)n1,non-mutagenic
+NOCAS_M129,ClC(Cl)(Cl)SN1C(=O)[C@@H]2CC=CC[C@H]2C1=O,mutagenic
+6203-18-5,CN(C)c1ccc(\C=C\C=O)cc1,non-mutagenic
+16568-02-8,C\C=N\N(C)C=O,non-mutagenic
+NOCAS_M301,CCO[P@](=O)(Oc1ccc(cc1)[N+](=O)[O-])c2ccccc2,mutagenic
+789-07-1,[O-][N+](=O)c1cc2ccc3cccc4ccc(c1)c2c34,mutagenic
+142438-60-6,COC(=O)C12OC1(C)C(C)OC2=O,mutagenic
+65199-11-3,O=C1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1=O,mutagenic
+2106-54-9,OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl,non-mutagenic
+2381-15-9,Cc1ccc2cc3ccc4ccccc4c3cc2c1,mutagenic
+10147-37-2,CC(C)S(=O)(=O)Cl,mutagenic
+16323-43-6,OC(=O)\C=C\c1ccc(\C=C\C(=O)O)cc1,non-mutagenic
+183249-39-0,O=C1CCc2c3CCCc3c4c(ccc5ccccc45)c12,non-mutagenic
+5116-24-5,OC[C@H]1O[C@H](C[C@H]1O)N2C=C(CO)C(=O)NC2=O,mutagenic
+18559-59-6,COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC,non-mutagenic
+18296-45-2,CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@H]1C[C@H](OC(=O)C)[C@]23CO3,mutagenic
+99124-76-2,NC(CCCCNC=CC=O)C(=O)O,mutagenic
+104-67-6,CCCCCCCC1CCC(=O)O1,non-mutagenic
+140-29-4,N#CCc1ccccc1,non-mutagenic
+90594-13-1,Nc1cnc2c(c1)nc3ccccn23,mutagenic
+17564-64-6,ClCN1C(=O)c2ccccc2C1=O,mutagenic
+843-23-2,CC(=O)N(O)c1ccc(\C=C\c2ccccc2)cc1,mutagenic
+38914-97-5,CCN(CCCl)CCCNc1c2ccccc2nc3ccccc13,mutagenic
+35281-32-4,C1Cc2cc3cccc4ccc5cc6cccc1c6c2c5c34,mutagenic
+33757-42-5,CC(=O)Nc1cccc2cccnc12,mutagenic
+106532-71-2,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccccc3)\c2c1)C(=O)c4ccccc4,mutagenic
+612-25-9,OCc1ccccc1[N+](=O)[O-],non-mutagenic
+146683-80-9,Cc1cccc2C3OC3c4cc5ccccc5cc4c12,mutagenic
+NOCAS_M58,COC(=O)[C@]12O[C@@]1(C)[C@@H](OC2=O)C(C)C,mutagenic
+62641-69-4,Cc1c2ccccc2cc3c4[C@H](O)[C@H](O)C=Cc4ccc13,mutagenic
+146795-30-4,Cc1cccc(NC(=O)c2csc(c2)[N+](=O)[O-])c1,mutagenic
+NOCAS_M161,Cc1ccccc1OC[C@H]2CO2,mutagenic
+114-26-1,CNC(=O)Oc1ccccc1OC(C)C,mutagenic
+96196-27-9,Cc1cc(N)ccc1c2ccc(N)cc2C,mutagenic
+134-09-8,CC(C)C1CCC(C)CC1OC(=O)c2ccccc2N,non-mutagenic
+668-17-7,CCC1(O)CC(OC2CC(C(O)C(C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)ccc(O)c5C(=O)c4cc3C1C(=O)OC,mutagenic
+78-79-5,CC(=C)C=C,non-mutagenic
+98911-07-0,CC(=O)N(O)c1ccc(Oc2ccc(Cl)cc2)cc1,mutagenic
+51481-10-8,CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O)C1=O,non-mutagenic
+497-19-8,OC(=O)O,non-mutagenic
+3811-49-2,COP1(=S)OCc2ccccc2O1,mutagenic
+NOCAS_M325,C[C@@]12CC[C@H](C[C@@H]1O2)C=C,non-mutagenic
+NOCAS_M352,C[C@H](CCl)OP(=O)(O[C@H](C)CCl)O[C@H](C)CCl,non-mutagenic
+11041-12-6,CCC(C)c1cccc(c1)C(C)CC(CC)c2ccc(C[N+](C)(C)C)cc2,non-mutagenic
+1874-23-3,COC(=O)c1oc(cc1)[N+](=O)[O-],mutagenic
+133831-61-5,[O-][N+](=O)c1ccccc1SSC(=C(Cl)Cl)F,mutagenic
+96-50-4,Nc1nccs1,mutagenic
+84174-21-0,CN(Cc1ccc(F)cc1)N=O,mutagenic
+87-61-6,Clc1cccc(Cl)c1Cl,non-mutagenic
+1689-89-0,Oc1c(I)cc(cc1[N+](=O)[O-])C#N,non-mutagenic
+122-99-6,OCCOc1ccccc1,non-mutagenic
+94-11-1,CC(C)OC(=O)COc1ccc(Cl)cc1Cl,non-mutagenic
+6789-88-4,CCCCCCOC(=O)c1ccccc1,non-mutagenic
+42576-02-3,COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],mutagenic
+609-20-1,Nc1cc(Cl)c(N)c(Cl)c1,mutagenic
+6923-22-4,CNC(=O)\C=C(/C)\OP(=O)(OC)OC,mutagenic
+NOCAS_M446,COC(=C1[C@H](C(=C(C)N=C1C)C(=O)OC\C=C\c2ccccc2)c3cccc(c3)[N+](=O)[O-])O,non-mutagenic
+99520-59-9,Oc1ccc2c(c1)c3ccc4ccc5cccc6cc2c3c4c56,mutagenic
+481-42-5,CC1=CC(=O)c2c(O)cccc2C1=O,mutagenic
+638-07-3,CCOC(=O)CC(=O)CCl,non-mutagenic
+67-72-1,ClC(Cl)(Cl)C(Cl)(Cl)Cl,non-mutagenic
+13301-61-6,CCN(CCC#N)c1ccc(cc1)N=Nc2c(Cl)cc(cc2Cl)[N+](=O)[O-],mutagenic
+3048-64-4,C=CC1CC2CC1C=C2,non-mutagenic
+135-20-6,ON(N=O)c1ccccc1,mutagenic
+107-68-6,CNCCS(=O)(=O)O,non-mutagenic
+156-43-4,CCOc1ccc(N)cc1,mutagenic
+NOCAS_M43,C(Oc1ccc2sncc2c1)[C@H]3CO3,mutagenic
+NOCAS_M29,CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12,mutagenic
+73819-63-3,NC(=N)c1ccc2cc([nH]c2c1)C(=N)N,non-mutagenic
+NOCAS_M421,C[C@@H](O)c1ccccc1,non-mutagenic
+NOCAS_M258,CCc1cc(O)cc2c3CCO[C@@](CC)(CC(=O)O)c3[nH]c12,mutagenic
+9000-30-0,CCC1OC(CO)C(COCC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC)C(O)C2O)C(O)C1O,non-mutagenic
+530-62-1,O=C(n1ccnc1)n2ccnc2,non-mutagenic
+557-30-2,O\N=C\C=N\O,non-mutagenic
+5418-93-9,Nc1nc2cc(Cl)ccc2[nH]1,non-mutagenic
+7226-23-5,CN1CCCN(C)C1=O,non-mutagenic
+135325-62-1,BrCc1ccc2cccc3c4ccccc4c1c23,mutagenic
+106532-74-5,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccc(Cl)cc3)\c2c1)C(=O)c4ccc(Cl)cc4,mutagenic
+51856-71-4,Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])N=[N+]([O-])c2cc(c(C)c(c2)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+86334-96-5,CC(N(CC1(O)CCC(O)C(O)C1O)N=O)C(=O)O,non-mutagenic
+111-90-0,CCOCCOCCO,non-mutagenic
+156-10-5,O=Nc1ccc(Nc2ccccc2)cc1,mutagenic
+1466-88-2,[O-][N+](=O)c1ccccc1\C=C\C=O,mutagenic
+42583-46-0,COc1cc2OC3OC4OC4C3c2c5OC(=O)C6=C(CCC6=O)c15,mutagenic
+3328-25-4,CC(C)CCCC(C)C1CCC2C3C=CC4(CC(O)CCC4(C)C3CCC12C)OO,mutagenic
+5464-79-9,COc1cccc2sc(N)nc12,mutagenic
+2402-78-0,Clc1cccc(Cl)n1,non-mutagenic
+78-81-9,CC(C)CN,non-mutagenic
+63041-77-0,Cc1cccc2c1cc3ccc4cccc5ccc2c3c45,mutagenic
+5306-96-7,Cc1c(C)c(N)ccc1N,non-mutagenic
+80440-44-4,O=C1c2cccc3cccc(c4ccc5ccccc5c14)c23,non-mutagenic
+633-65-8,COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC,non-mutagenic
+1147-55-3,CC(=O)Nc1ccc2c(Cc3cccc(O)c23)c1,mutagenic
+94-74-6,Cc1cc(Cl)ccc1OCC(=O)O,non-mutagenic
+17024-17-8,[O-][N+](=O)c1cccc2c1ccc3ccccc23,mutagenic
+96-18-4,ClCC(Cl)CCl,mutagenic
+148021-80-1,OC1C=Cc2c(ccc3c4CCC(=O)c4ccc23)C1O,mutagenic
+4651-67-6,CC(CCC(=O)O)C1CCC2C3C(CCC12C)C4(C)CCC(O)CC4CC3=O,non-mutagenic
+2243-78-9,Nc1ccc(cc1)c2ccc(N)cc2[N+](=O)[O-],mutagenic
+142762-84-3,COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl,mutagenic
+58957-92-9,CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C,mutagenic
+448-19-1,COc1cc(F)ccc1[N+](=O)[O-],mutagenic
+29700-20-7,OCc1oc(cc1)c2[nH]ccc3c4ccccc4nc23,mutagenic
+131119-02-3,Cn1c2ccccc2c3nn[n+]([O-])c(C(=O)OCCCl)c13,mutagenic
+179073-71-3,Cc1ccc2cc3c(ccc4ccccc34)c5C(Cc1c25)OS(=O)(=O)O,mutagenic
+174794-16-2,CCC(=O)OCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+578-68-7,Nc1ccnc2ccccc12,non-mutagenic
+13394-86-0,Cc1ccccc1c2ccc(N)c(C)c2,mutagenic
+64-02-8,OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,non-mutagenic
+89873-24-5,N#N=Nc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,mutagenic
+39081-15-7,Oc1cccc2cc3c4ccccc4c5ccccc5c3cc12,mutagenic
+915-67-3,Oc1c(N=Nc2ccc(c3ccccc23)S(=O)(=O)O)c4ccc(cc4cc1S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+131-53-3,COc1ccc(C(=O)c2ccccc2O)c(O)c1,mutagenic
+4130-42-1,CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,non-mutagenic
+157730-35-3,Cn1c(N)nc2nc3cnccc3cc12,mutagenic
+16533-72-5,OC(=O)C1OC1C(=O)O,non-mutagenic
+96-45-7,S=C1NCCN1,mutagenic
+3096-62-6,Cc1cccc(NO)c1C,mutagenic
+95-95-4,Oc1cc(Cl)c(Cl)cc1Cl,non-mutagenic
+58917-91-2,OC1=c2c(O)cc3cccc4ccc(c2c34)C56CCCCC15O6,mutagenic
+112575-92-5,O[C@H]1C=C2c3cc4ccccc4cc3c5cccc([C@@H]1O)c25,mutagenic
+521-61-9,COc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1,mutagenic
+482-44-0,CC(=CCOc1c2OC(=O)C=Cc2cc3ccoc13)C,mutagenic
+88-17-5,Nc1ccccc1C(F)(F)F,non-mutagenic
+115664-58-9,Oc1ccc2c(c1)c3cccc4c(ccc2c34)[N+](=O)[O-],mutagenic
+99520-66-8,Oc1cc2ccc3c4ccccc4c5cc6cccc1c6c2c35,non-mutagenic
+69527-46-4,[O-][N+](=O)c1oc(C=C(C#N)C#N)cc1,mutagenic
+313-67-7,COc1cccc2c1cc(c3c(cc4OCOc4c23)C(=O)O)[N+](=O)[O-],mutagenic
+148174-23-6,ClCCC(=O)\N=C\1/SN(C(=O)CCCl)c2ccccc12,non-mutagenic
+5329-15-7,COc1cc(N)ccc1NC(=O)C,mutagenic
+6309-46-2,CC(=O)Oc1ccc(CO)cc1,non-mutagenic
+NOCAS_M66,OC[C@@H](O)CN=[N+]=[N-],mutagenic
+28434-86-8,Nc1ccc(Oc2ccc(N)c(Cl)c2)cc1Cl,mutagenic
+17796-82-6,O=C1N(SC2CCCCC2)C(=O)c3ccccc13,non-mutagenic
+62826-28-2,COc1ccccc1CC2CO2,mutagenic
+146177-64-2,Cc1cc2c(nc(N)n2C)c3nc(cnc13)c4ccccc4,mutagenic
+101-70-2,COc1ccc(Nc2ccc(OC)cc2)cc1,non-mutagenic
+55621-29-9,CCCCN(C[C@H](O)CC)N=O,mutagenic
+18409-46-6,O=C\C=C\C=C\C=O,mutagenic
+160543-15-7,Cc1ccc2nc3c4C=CC(O)C(O)c4ccc3c(CO)c2c1,mutagenic
+108-99-6,Cc1cccnc1,non-mutagenic
+100-37-8,CCN(CC)CCO,non-mutagenic
+100593-23-5,[O-][N+](=O)c1ccc2ccc3ccc(N=O)c4ccc1c2c34,mutagenic
+14090-00-7,COc1c(C)c(N)c(C)cc1N,non-mutagenic
+NOCAS_M208,OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1SCCN1N=O,mutagenic
+143603-79-6,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3ccc(NC(=O)C)cc3,mutagenic
+106532-78-9,[O-][N+](=O)c1ccc(cc1)C(=O)\N=C\2/SN(C(=O)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc24)[N+](=O)[O-],mutagenic
+500-66-3,CCCCCc1cc(O)cc(O)c1,non-mutagenic
+10161-33-8,CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O,non-mutagenic
+24225-71-6,CC(=O)N(Nc1ccc2c(Cc3ccccc23)c1)c4ccc5c(Cc6ccccc56)c4,mutagenic
+389104-55-6,CC(C)(C)c1c(N)ccc2ccccc12,non-mutagenic
+75776-00-0,CNc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,mutagenic
+1629-58-9,CCC(=O)C=C,mutagenic
+97509-27-8,O[C@@H]1C=Cc2c(cc3ccccc3c2[N+](=O)[O-])[C@H]1O,mutagenic
+1679-02-3,Cc1ccc2ccc3c4ccc5c(C)cccc5c4ccc3c2c1,non-mutagenic
+372-47-4,Fc1cccnc1,non-mutagenic
+144651-75-2,OC(=O)C1Cc2c([nH]c3ccccc23)C(Cc4ccccc4O)N1,non-mutagenic
+593-56-6,CON,non-mutagenic
+104-87-0,Cc1ccc(C=O)cc1,non-mutagenic
+132059-52-0,OC1OC(=O)C(=C1C(Br)Br)Cl,mutagenic
+456-27-9,[O-][N+](=O)c1ccc(cc1)[N+]#N,mutagenic
+7470-44-2,C([C@@H]1CO1)c2ccc3OCOc3c2,mutagenic
+518-83-2,Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1,mutagenic
+1122-54-9,CC(=O)c1ccncc1,non-mutagenic
+81924-79-0,CCN(CC)c1cc(NC(=O)C)c(cc1OC)N=Nc2ccc(cc2)[N+](=O)[O-],mutagenic
+35282-72-5,CN(C)c1ccc(cc1)N=Nc2cccc(CCl)c2,mutagenic
+80984-66-3,N1C2C1c3cccc4C5NC5c6cccc2c6c34,mutagenic
+17413-38-6,COc1cc(O)cc2c1cc(c3c(cc4OCOc4c23)C(=O)O)[N+](=O)[O-],non-mutagenic
+39115-11-2,OC[C@H]1O[C@@H](Oc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O,mutagenic
+75-38-7,FC(=C)F,mutagenic
+67-20-9,[O-][N+](=O)c1oc(\C=N\N2CC(=O)NC2=O)cc1,mutagenic
+114-83-0,CC(=O)NNc1ccccc1,mutagenic
+2876-22-4,Nc1cccc2nc3ccccc3nc12,mutagenic
+749-49-5,COc1ccc2nccc(C(OC(=O)C(C)O)C3CC4CCN3CC4C=C)c2c1,non-mutagenic
+142438-64-0,CCC1=C(C(=O)OC)C(=O)OC1C,mutagenic
+635-27-8,Clc1cccc2ncccc12,mutagenic
+NOCAS_M230,C[C@@H](O)CN(CC(=O)C)N=O,mutagenic
+362-74-3,CCCC(=O)Nc1ncnc2c1ncn2C3OC4COP(=O)(O)OC4C3OC(=O)CCC,non-mutagenic
+3074-00-8,O=C1c2cccc3ccc4ccc5cccc1c5c4c23,non-mutagenic
+108-44-1,Cc1cccc(N)c1,non-mutagenic
+60129-67-1,OCCN(CCO)c1ccc(cc1)N=Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-],mutagenic
+16813-36-8,O=NN1CCC(=O)NC1=O,mutagenic
+86853-93-2,O=C1c2ccccc2c3c1ccc4ccc5ccccc5c34,non-mutagenic
+423-39-2,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)I,non-mutagenic
+40911-07-7,CCCCN(CC[C@@H](C)O)N=O,mutagenic
+613-12-7,Cc1ccc2cc3ccccc3cc2c1,mutagenic
+112965-21-6,CC(\C=C\C(O)C1CC1)C2CCC3\C(=C\C=C\4/CC(O)CC(O)C4=C)\CCCC23C,non-mutagenic
+121-89-1,CC(=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+124-70-9,C[Si](Cl)(Cl)C=C,mutagenic
+546-80-5,CC(C)[C@@]12C[C@@H]1[C@H](C)C(=O)C2,non-mutagenic
+71339-55-4,Cc1c2ccccc2c(CO)c3ccccc13,mutagenic
+36504-68-4,C1Cc2cc3ccc4cccc5ccc(c2[C@@H]6O[C@H]16)c3c45,mutagenic
+610-48-0,Cc1cccc2cc3ccccc3cc12,non-mutagenic
+3958-60-9,[O-][N+](=O)c1ccccc1CBr,non-mutagenic
+116911-14-9,OCC(O)C(N=N#N)c1ccccc1,mutagenic
+60-29-7,CCOCC,non-mutagenic
+614-48-2,[O-][N+](=O)c1cccc(\C=C\C(=O)c2ccccc2)c1,non-mutagenic
+4261-16-9,Nc1c2ncn(Cc3ccccc3)c2nc[n+]1[O-],mutagenic
+933-88-0,Cc1ccccc1C(=O)Cl,mutagenic
+64811-02-5,OS(=O)(=O)Oc1c2ccccc2c3ccc4cccc5ccc1c3c45,non-mutagenic
+NOCAS_M10,CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,mutagenic
+244775-76-6,CCCON(OC(=O)C)C(=O)c1ccccc1,mutagenic
+1034-41-9,OC1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl,non-mutagenic
+98-86-2,CC(=O)c1ccccc1,non-mutagenic
+52171-93-4,CC1=CCCc2c1cc(C)c3c2ccc4ccccc34,mutagenic
+116355-83-0,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O,non-mutagenic
+336629-39-1,CCCOc1cc(c(OC)cc1N\N=C(/C(=O)C)\C(=O)Nc2ccc(cc2)[N+](=O)[O-])c3cc(OCCC)c(N\N=C(/C(=O)C)\C(=O)Nc4ccc(cc4)[N+](=O)[O-])cc3OC,mutagenic
+56438-59-6,COc1ccc(CCC2CO2)cc1,mutagenic
+4337-51-3,[O-][N+](=O)c1ccc2C(=O)NSc2c1,mutagenic
+59-92-7,N[C@H](Cc1ccc(O)c(O)c1)C(=O)O,mutagenic
+2634-33-5,Oc1nsc2ccccc12,non-mutagenic
+523-50-2,O=C1Oc2c(C=C1)ccc3occc23,non-mutagenic
+491-80-5,COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O,non-mutagenic
+1503-91-9,CC(=O)N(O)c1ccc(Cl)cc1,non-mutagenic
+17177-50-3,OCC(O)C1CO1,mutagenic
+123-31-9,Oc1ccc(O)cc1,non-mutagenic
+98114-60-4,CCN=NO,mutagenic
+63358-49-6,CNC(=O)CC(N)C(=O)NC(C(=O)NC1C2SC(C)(C)C(N2C1=O)C(=O)O)c3ccc(O)cc3,non-mutagenic
+55022-75-8,O1C2C1C3N=NC2C4OC34,non-mutagenic
+26541-56-0,CC(=O)ON(C(=O)C)c1ccc(cc1)c2ccccc2,mutagenic
+27729-98-2,Fc1ccc(cc1)C2OC2C(=O)c3ccccc3,non-mutagenic
+103-84-4,CC(=O)Nc1ccccc1,non-mutagenic
+102-81-8,CCCCN(CCO)CCCC,non-mutagenic
+99523-86-1,Cc1ccc2nsc(N)c2c1,mutagenic
+102408-25-3,Cn1c(N)nc2ccc3ncccc3c12,mutagenic
+520-18-3,OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3,mutagenic
+NOCAS_M401,Oc1cccc2OC(=O)C(=Cc12)[C@@H]3CCc4ccccc4C3,non-mutagenic
+484-20-8,COc1c2C=CC(=O)Oc2cc3occc13,mutagenic
+13345-26-1,Oc1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,mutagenic
+66452-61-7,CC(C)Sc1cc(Cc2ccc(N)c(SC(C)C)c2)ccc1N,mutagenic
+75-25-2,BrC(Br)Br,mutagenic
+54-21-7,OC(=O)c1ccccc1O,non-mutagenic
+13256-32-1,CNC(=O)N(C)N=O,mutagenic
+90098-04-7,OC(=O)C(Cc1cc(O)nc2ccccc12)NC(=O)c3ccc(Cl)cc3,non-mutagenic
+71807-56-2,Cc1[nH]cnc1CSCCN=C(NCC#C)NC#N,non-mutagenic
+NOCAS_M152,CC(C)(COC[C@H]1CO1)COC[C@H]2CO2,mutagenic
+102-06-7,N=C(Nc1ccccc1)Nc2ccccc2,mutagenic
+5405-41-4,CCOC(=O)CC(C)O,non-mutagenic
+38915-40-1,CCCCOc1ccc2nc3cc(Cl)ccc3c(NCCCN(CC)CCCl)c2n1,mutagenic
+135626-95-8,CC1(CC(O)C2(C)C(CCC3C4(C)CCCC23OC4=O)C1)C=C,non-mutagenic
+129018-59-3,Cn1c(nc2ncc(cc12)c3ccccc3)[N+](=O)[O-],mutagenic
+475-38-7,Oc1ccc(O)c2C(=O)C=CC(=O)c12,mutagenic
+106532-67-6,CC(C)CC(=O)\N=C\1/SN(C(=O)CC(C)C)c2ccc(cc12)[N+](=O)[O-],mutagenic
+19202-92-7,C[C@@H]1C[C@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](O[C@]3(C)O)[C@]4(C)[C@H]1C=CC4=O,non-mutagenic
+13379-35-6,COc1ccc2Oc3cc(OC)cc(O)c3C(=O)c2c1,mutagenic
+94764-55-3,[O-][N+](=O)c1ccc2c(c1)sc3ccccc23,mutagenic
+298-18-0,C1O[C@H]1[C@H]2CO2,mutagenic
+33424-05-4,C1O[C@@H]1c2cc3ccccc3c4ccccc24,mutagenic
+67450-45-7,CCC(=O)N(C1CCCC1N(C)C)c2ccc(Cl)c(Cl)c2,non-mutagenic
+149396-90-7,Cc1cc(C(O)c2ncc([N+](=O)[O-])n2C)c(O)c(c1)C(C)(C)C,non-mutagenic
+437-50-3,COc1cc(O)c2C(=O)c3cc(O)ccc3Oc2c1,mutagenic
+112-80-1,CCCCCCCC\C=C\CCCCCCCC(=O)O,non-mutagenic
+34041-03-7,CN(C)C(=S)SNCCNSC(=S)N(C)C,mutagenic
+97-41-6,CCOC(=O)C1C(C=C(C)C)C1(C)C,non-mutagenic
+41830-80-2,Nc1ccc2N=C3C(=CC(=N)c4ccccc34)Oc2c1,mutagenic
+129129-64-2,CN1C=CN(CCC[n+]2ccc(cc2)C(=O)N)C1\C=N\O,non-mutagenic
+148193-37-7,Nc1ccc2C(=O)NSc2c1,non-mutagenic
+104775-36-2,CNC(=O)c1cccc(NCC(=O)NCCc2ccc(OC)c(OC)c2)c1,non-mutagenic
+107-16-4,OCC#N,non-mutagenic
+6264-66-0,Nc1ccc(Oc2ccc(N)c(N)c2)cc1,mutagenic
+34592-47-7,OC(=O)[C@@H]1CSCN1,non-mutagenic
+7251-61-8,Cc1cnc2ccccc2n1,non-mutagenic
+2068-78-2,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)C7C(O)(C(OC(=O)C)C8(CC)C=CCN9CCC67C89)C(=O)OC)C1,non-mutagenic
+160543-06-6,Cc1ccc2c(CO)c3ccc4ccccc4c3nc2c1,non-mutagenic
+90-19-7,COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O,mutagenic
+88193-04-8,Cc1cc2[nH]c3cc(C)c4ccccc4c3c2c5ccccc15,mutagenic
+10353-53-4,C=CCCC1CO1,mutagenic
+5836-85-1,COc1cc2C(=O)CCc2c3ccc4ccccc4c13,mutagenic
+97-99-4,OCC1CCCO1,non-mutagenic
+210245-96-8,CN(C)c1ccc(cc1)N=Nc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2,non-mutagenic
+92382-74-6,CCN(CC)[N+](=NO)[O-],mutagenic
+98096-09-4,Cc1ccc2C(=O)c3cccc4ccc1c2c34,mutagenic
+146818-20-4,CCc1ccc(NC(=O)c2csc(c2)[N+](=O)[O-])cc1,mutagenic
+31120-85-1,CCOP(=O)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,mutagenic
+642-83-1,CC(=O)OC1C2OC(=O)C(OC(=O)C)C2OC1=O,non-mutagenic
+128753-93-5,CC12OOC1(CO)Oc3ccccc23,non-mutagenic
+1193-54-0,ClC1=C(Cl)C(=O)NC1=O,mutagenic
+501-92-8,Oc1ccc(CC=C)cc1,non-mutagenic
+140-88-5,CCOC(=O)C=C,non-mutagenic
+NOCAS_M9,ClC[C@H](Br)CBr,mutagenic
+2431-96-1,CCN(CC)C(=O)Cc1ccccc1,non-mutagenic
+88-96-0,NC(=O)c1ccccc1C(=O)N,non-mutagenic
+107-21-1,OCCO,non-mutagenic
+106636-46-8,Cc1cn2c(N=O)c(nc2s1)c3ccc(cc3)[N+](=O)[O-],mutagenic
+158366-46-2,CC(=O)c1c(cc([N+](=O)[O-])n1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+145241-76-5,Fc1ccc2cccnc2c1F,mutagenic
+51357-79-0,Nc1snc2ccc(Cl)cc12,mutagenic
+113058-39-2,Oc1cccc2c3cc4ccccc4cc3c5ccccc5c12,mutagenic
+71-33-0,O=C1NC=NC(=O)N1,non-mutagenic
+125369-84-8,[O-][N+](=O)c1ccccc1\C=C\C=C(/C#N)\c2ccc(Br)cc2,mutagenic
+99-04-7,Cc1cccc(c1)C(=O)O,non-mutagenic
+2883-98-9,COc1cc(OC)c(\C=C\C)cc1OC,mutagenic
+1875-48-5,NN1C(=O)c2ccccc2C1=O,non-mutagenic
+655-86-7,Nc1cc2nc3ccccc3nc2cc1N,mutagenic
+149862-57-7,CC(C)CCNc1snc2ccccc12,non-mutagenic
+3416-21-5,Cc1ccc2cc3c4ccccc4C5OC5c3c6CCc1c26,mutagenic
+2458-12-0,Cc1ccc(cc1N)C(=O)O,mutagenic
+15562-42-2,COc1ccc2C(=O)c3nccc4cc(OC)c(OC)c(c2c1)c34,non-mutagenic
+62018-91-1,CCCCN(C[C@H](O)CCO)N=O,mutagenic
+143922-96-7,Cc1c(N)cccc1N=[N+]([O-])c2cccc(N)c2C,mutagenic
+114838-69-6,CC(=O)O[C@@H]1[C@]2(C)C[C@]2(C=O)C(=C3CC(C)(C)C[C@]13O)C=O,mutagenic
+24903-48-8,c1ccc2c(c1)ccc3cc4c(ccc5ccncc45)cc23,mutagenic
+102-50-1,COc1ccc(N)c(C)c1,mutagenic
+6313-44-6,[O-][N+](=O)C1c2ccccc2C(=O)c3ccccc13,non-mutagenic
+58917-67-2,OC1C2OC2c3c(cc4ccc5cccc6ccc3c4c56)C1O,mutagenic
+693-98-1,Cc1ncc[nH]1,non-mutagenic
+76150-91-9,Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1,non-mutagenic
+13256-06-9,CCCCCN(CCCCC)N=O,mutagenic
+42397-64-8,[O-][N+](=O)c1ccc2ccc3c(ccc4ccc1c2c34)[N+](=O)[O-],mutagenic
+21259-20-1,CC(C)CC(=O)OC1CC2(COC(=O)C)C(OC3C(O)C(OC(=O)C)C2(C)C34CO4)C=C1C,mutagenic
+112-52-7,CCCCCCCCCCCCCl,non-mutagenic
+131119-01-2,Cn1c(CC(=O)OCCCl)c(C(=O)O)c2ccccc12,mutagenic
+1028-11-1,[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2ccccn2,non-mutagenic
+32692-19-6,[O-][N+](=O)c1ccc2NCCc2c1,mutagenic
+81-55-0,Oc1ccc(c2C(=O)c3c(C(=O)c12)c(O)ccc3[N+](=O)[O-])[N+](=O)[O-],mutagenic
+482-89-3,Oc1c([nH]c2ccccc12)C3=Nc4ccccc4C3=O,mutagenic
+59283-76-0,Cc1c(NO)cc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+930-68-7,O=C1CCCC=C1,non-mutagenic
+67028-20-0,Cc1cccc2cc3ccc4ccccc4c3nc12,non-mutagenic
+555-84-0,[O-][N+](=O)c1oc(\C=N\N2CCNC2=O)cc1,mutagenic
+13909-09-6,CC1CCC(CC1)NC(=O)N(CCCl)N=O,mutagenic
+147151-64-2,CC12CCC3C(CCC4=CC(=O)NCCC34C)C1CCC2OC(=O)\C=C\c5cccc(c5)N(CCCl)CCCl,non-mutagenic
+159416-83-8,COc1cc(C)cc2c(O)c(cc(O)c12)c3c(C)cc4c(O)ccc(O)c4c3OC,non-mutagenic
+90597-22-1,NC1=NC(=O)N(C=C1)C2C=C(CO)C(O)C2O,non-mutagenic
+21313-86-0,Nc1[nH]cnc2nc(nc12)c3ccc(cc3)[N+](=O)[O-],mutagenic
+86334-97-6,OC1CCC(O)(CN(N=O)C(Cc2ccccc2)C(=O)O)C(O)C1O,non-mutagenic
+58139-46-1,[O-][N+](=O)c1ccc(s1)c2csc(NC=O)n2,mutagenic
+6344-63-4,Nc1cccc2c1Cc3ccccc23,mutagenic
+106232-36-4,O=Nc1[nH]cnc1c2ccccc2,mutagenic
+18883-66-4,CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,mutagenic
+96563-07-4,CC1c2ccccc2c3cc(C)ccc13,mutagenic
+597-25-1,COP(=O)(OC)N1CCOCC1,non-mutagenic
+491-59-8,Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1,mutagenic
+105-87-3,CC(=CCC\C(=C/COC(=O)C)\C)C,non-mutagenic
+136950-74-8,CC(=O)c1ccc2[nH]c3c(C)cc(c(C)c3c2c1)[N+](=O)[O-],mutagenic
+91085-62-0,Cl\C=C(\Cl)/SCc1ccccc1,mutagenic
+116-54-1,COC(=O)C(Cl)Cl,mutagenic
+58683-84-4,COc1cc(ccc1[N+](=O)[O-])N=Nc2ccccc2,mutagenic
+17804-35-2,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,non-mutagenic
+1747-60-0,COc1ccc2nc(N)sc2c1,mutagenic
+13743-07-2,NC(=O)N(CCO)N=O,mutagenic
+129812-24-4,CC1=CC(=O)Oc2cc3OC4(C)OOC4(C)c3cc12,mutagenic
+159092-73-6,[O-][N+](=O)c1ccc2c(cc3ccccc3c2c1)[N+](=O)[O-],mutagenic
+476-71-1,COc1cc2CCN(C)C3Cc4cc5OCOc5cc4c(c1O)c23,non-mutagenic
+67019-26-5,CCCCCCCC(=O)Nc1snc2ccccc12,non-mutagenic
+101489-25-2,COc1ccc(O)c2C(=O)c3c(OC)cc4OC5OCCC5c4c3Oc12,non-mutagenic
+106532-72-3,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccccc3Cl)\c2c1)C(=O)c4ccccc4Cl,mutagenic
+75-91-2,CC(C)(C)OO,mutagenic
+112654-68-9,ClC(=C1OC(=O)C(=C1)Cl)Cl,mutagenic
+13109-99-4,[O-][N+](=O)c1cnc(s1)N2CCCC2=O,mutagenic
+124489-20-9,Cn1c(NO)nc2ncc(cc12)c3ccccc3,mutagenic
+63449-41-2,CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,non-mutagenic
+21884-44-6,Cc1cc(O)c2C(=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)c8c(O)cc(C)c(O)c8C(=O)C467)C35C(=O)c2c1O)O,non-mutagenic
+65267-04-1,NC(=O)CNC(=O)N(CCCl)N=O,mutagenic
+279242-11-4,CC(C)(C)c1ccc(cc1)c2ccc(cc2)[N+](=O)[O-],non-mutagenic
+3244-90-4,CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC,non-mutagenic
+111249-52-6,Cc1cc(N)c(C)c2c3ccccc3[nH]c12,mutagenic
+4196-87-6,CC(COC(=O)c1ccccc1)(COC(=O)c2ccccc2)COC(=O)c3ccccc3,non-mutagenic
+129812-30-2,CC12OOC1(C)c3ccc4cccnc4c3O2,non-mutagenic
+123-92-2,CC(C)CCOC(=O)C,non-mutagenic
+NOCAS_M291,CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C(=CC[C@H](C=C12)C(=C)C)C,mutagenic
+28342-33-8,COc1ccc2c3ccc4cc5OCOc5cc4c3N(C)C(=O)c2c1OC,mutagenic
+220168-43-4,Cc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,mutagenic
+1516-74-1,N#N=Nc1nc2ccccc2[nH]1,mutagenic
+146-68-9,[O-][N+](=O)c1ccc(cc1)n2nc(n[n+]2c3ccc(I)cc3)c4ccccc4,non-mutagenic
+873-76-7,OCc1ccc(Cl)cc1,non-mutagenic
+127-47-9,CC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,non-mutagenic
+70222-95-6,COc1cccc2C(=O)c3c(O)c4C(CC(O)(Cc4c(O)c3C(=O)c12)C(=O)CO)OC5CC(C(O)C(C)O5)N(C)C,mutagenic
+107210-39-9,CN(C)CCCNc1c2ccccc2nc3c(ccc(c13)[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C,mutagenic
+6810-26-0,ONc1ccc(cc1)c2ccccc2,mutagenic
+98-11-3,OS(=O)(=O)c1ccccc1,non-mutagenic
+159092-80-5,[O-][N+](=O)c1ccc2c(c1)c(cc3cccc(c23)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+125369-76-8,Cc1ccc(cc1)\C(=C\C=C\c2ccccc2[N+](=O)[O-])\C#N,mutagenic
+72492-12-7,CC(=O)c1ccc2OC3(CC3)C(=O)c2c1,non-mutagenic
+97-42-7,CC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C,non-mutagenic
+33175-34-7,ONc1ccc(Cl)c(Cl)c1,non-mutagenic
+110-21-4,NC(=O)NNC(=O)N,non-mutagenic
+55556-93-9,OC1CCN(CC1)N=O,mutagenic
+83287-02-9,COc1ccc2c(c1)C(=O)c3c(OC)c(OC)cc4ccnc2c34,mutagenic
+19622-55-0,Cn1c(ncc1[N+](=O)[O-])c2nnc(N)s2,mutagenic
+67508-86-5,CN[C@H]1C[C@@H](O[C@H]2C[C@](O)(Cc3c(O)c4C(=O)c5cccc(OC)c5C(=O)c4c(O)c23)C(=O)C)O[C@@H](C)[C@@H]1O,mutagenic
+7422-80-2,CCCCN(N)CCCC,non-mutagenic
+3333-66-2,Cc1c(C)c2c(Cl)c3ccccc3nc2c4ccccc14,mutagenic
+128-95-0,Nc1ccc(N)c2C(=O)c3ccccc3C(=O)c12,mutagenic
+55965-84-9,CN1SC(=CC1=O)Cl,mutagenic
+108-37-2,Clc1cccc(Br)c1,non-mutagenic
+98-82-8,CC(C)c1ccccc1,non-mutagenic
+79-06-1,NC(=O)C=C,non-mutagenic
+121-17-5,[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,non-mutagenic
+5470-37-1,CC1NC(Cc2c1[nH]c3ccccc23)C(=O)O,non-mutagenic
+120-75-2,Cc1nc2ccccc2s1,non-mutagenic
+73870-33-4,O=NN1CCSC1,mutagenic
+121625-60-3,CC12OC1C3CCCCC3c4ccccc24,non-mutagenic
+83053-60-5,CCCCOc1cc2C(=O)CCc2c3ccc4ccccc4c13,non-mutagenic
+111955-14-7,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N(N=O)c2ccc(cc2)[N+](=O)[O-],mutagenic
+7763-77-1,Cl[C@@H]1CO1,mutagenic
+621-96-5,Nc1ccc(\C=C\c2ccc(N)cc2)cc1,mutagenic
+6190-65-4,CC(C)Nc1nc(N)nc(Cl)n1,non-mutagenic
+NOCAS_M182,CC[C@@H](C)COC(=O)\C=C\c1ccc(cc1)\N=C\c2ccc(OC)cc2,mutagenic
+607-35-2,[O-][N+](=O)c1cccc2cccnc12,mutagenic
+130536-38-8,OC1C=Cc2ncccc2C1O,non-mutagenic
+91-62-3,Cc1ccc2ncccc2c1,mutagenic
+185-70-6,C1CCC2(CC1)CO2,non-mutagenic
+NOCAS_M224,C1CC[C@H]2O[C@H]2C1,mutagenic
+108-67-8,Cc1cc(C)cc(C)c1,non-mutagenic
+88-73-3,[O-][N+](=O)c1ccccc1Cl,mutagenic
+2381-39-7,Cc1c2ccccc2c3ccc4cccc5ccc1c3c45,mutagenic
+86-50-0,COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,mutagenic
+25081-31-6,OC(=O)CN(CC(=O)O)N=O,mutagenic
+117929-15-4,[O-][N+](=O)c1cc2ccc3cc(cc4ccc(c1)c2c34)[N+](=O)[O-],mutagenic
+72999-11-2,COC(=O)\C(=C\c1occc1)\[N+](=O)[O-],non-mutagenic
+17433-31-7,CC(=O)NNC(=O)c1ccccn1,non-mutagenic
+170660-63-6,ClC1C(=O)NC(=O)C1=C(Cl)Cl,mutagenic
+77500-04-0,Cc1cnc2ccc3c(nc(N)n3C)c2n1,mutagenic
+163275-67-0,Fc1cccc2ccc3ncccc3c12,mutagenic
+52744-22-6,CC(=O)C1(O)CC(O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1,mutagenic
+1069-55-2,CC(C)COC(=O)C(=C)C#N,non-mutagenic
+619-90-9,CC(=O)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+NOCAS_M338,CC(=O)O[C@H]1[C@H](O)[C@@H]2O[C@H]3C=C(C)C(=O)[C@H](O)[C@@]3(CO)[C@@]1(C)[C@@]24CO4,non-mutagenic
+105427-03-0,O=C(Nc1ccccc1)C2CO2,mutagenic
+523-47-7,CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C,non-mutagenic
+NOCAS_M126,COC(=O)[C@]12O[C@@]1(C)[C@@](C)(O)NC2=O,mutagenic
+20589-63-3,[O-][N+](=O)c1ccc2c3cccc4cccc(c5cccc1c25)c34,mutagenic
+446-86-6,Cn1cnc(c1Sc2[nH]cnc3ncnc23)[N+](=O)[O-],mutagenic
+16665-89-7,CCc1cccc(CC)c1NC(=O)C,non-mutagenic
+NOCAS_M372,NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O,non-mutagenic
+14953-62-9,[O-][N+](=O)c1[nH]cnc1c2ccccc2,mutagenic
+106-27-4,CCCC(=O)OCCC(C)C,non-mutagenic
+493-52-7,CN(C)c1ccc(cc1)N=Nc2ccccc2C(=O)O,mutagenic
+885-62-1,OS(=O)(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+110690-43-2,CCOCN1C=C(F)C(=O)N(C(=O)c2cccc(c2)C(=O)Oc3nc(OC(=O)c4ccccc4)ccc3C#N)C1=O,non-mutagenic
+3787-28-8,ClC(=C(Cl)C=O)Cl,mutagenic
+928-73-4,NC(=O)N\N=C\C(=O)O,non-mutagenic
+163275-65-8,Fc1cnc2ccc3ccccc3c2c1,mutagenic
+50-84-0,OC(=O)c1ccc(Cl)cc1Cl,non-mutagenic
+304-28-9,CC(=O)Nc1ccc2c(Cc3cc(NC(=O)C)ccc23)c1,mutagenic
+97747-88-1,CN(C)c1ccc(cc1)C2CC3(C)C(CCC3(O)\C=C\CO)C4CCC5=CC(=O)CCC5=C24,non-mutagenic
+95896-78-9,Cc1cnc2cc(C)c3c(nc(N)n3C)c2n1,mutagenic
+2752-54-7,CC(C)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,non-mutagenic
+95-84-1,Cc1ccc(O)c(N)c1,mutagenic
+125973-99-1,ClCC1=CC(=O)OC1,mutagenic
+63390-11-4,Nc1ccc(cc1)c2cc(Cl)c(N)c(Cl)c2,mutagenic
+54522-53-1,COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C1C)OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC9OC(C)C(O)C(O)C9O,non-mutagenic
+2945-96-2,COc1cc(N=Nc2ccc(N)cc2)c(C)cc1N=Nc3c(O)c4cc(N)ccc4cc3S(=O)(=O)O,mutagenic
+62681-13-4,CCOC(=O)N(CCOC(=O)C)N=O,mutagenic
+3531-19-9,Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+16757-83-8,Cc1cc2cc3ccccc3c4ccc5cccc1c5c24,mutagenic
+94-70-2,CCOc1ccccc1N,non-mutagenic
+33399-00-7,CCOP(=O)(OCC)O\C(=C/Br)\c1ccc(Cl)cc1Cl,non-mutagenic
+10227-50-6,O=C1NCCN1c2nccs2,mutagenic
+19083-00-2,CC1CCC2(OC1)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C2C)OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC9OC(C)C(O)C(O)C9O,non-mutagenic
+134109-01-6,OC1C(O)c2c(Cl)c3ccccc3cc2c4ccccc14,non-mutagenic
+91254-92-1,Oc1cc2cccc3ccc4ccc(c1c4c23)[N+](=O)[O-],mutagenic
+60877-85-2,[O-][N+](=O)c1ccc(\C=N\c2snc3c(Cl)cc(Cl)cc23)cc1,mutagenic
+96839-34-8,OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+670-54-2,N#CC(=C(C#N)C#N)C#N,non-mutagenic
+98079-51-7,CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,mutagenic
+87-44-5,C\C\1=C\CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1,non-mutagenic
+64283-13-2,OC1C(O)c2c3ccccc3cc4ccc5cccc1c5c24,mutagenic
+8065-48-3,CCOP(=S)(OCC)OCCSCC,mutagenic
+10114-58-6,Nc1ccc(N=Nc2cccc(c2)N=Nc3ccc(N)cc3N)c(N)c1,mutagenic
+918-00-3,CC(=O)C(Cl)(Cl)Cl,mutagenic
+96-69-5,Cc1cc(O)c(cc1Sc2cc(c(O)cc2C)C(C)(C)C)C(C)(C)C,non-mutagenic
+525-03-1,NC1c2ccccc2c3ccccc13,non-mutagenic
+822-36-6,Cc1c[nH]cn1,non-mutagenic
+NOCAS_M398,CCCC[C@@H](CC)CN,non-mutagenic
+NOCAS_M95,C([C@H]1CO1)c2ccc(Cc3ccccc3)cc2,mutagenic
+58-94-6,NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl,non-mutagenic
+NOCAS_M255,O1[C@@H]2[C@H]1c3c(c4ccccc24)c5ccccc5c6ccccc36,mutagenic
+79-92-5,CC1(C)[C@@H]2CC[C@@H](C2)C1=C,non-mutagenic
+NOCAS_M289,CC(C)[C@@H]1CC[C@@H](C)CC1=O,mutagenic
+36164-42-8,CC(=O)Nc1ccc2cccnc2c1,mutagenic
+NOCAS_M92,O[C@@H]1Cc2cc3cccc4ccc5ccc1c2c5c34,mutagenic
+NOCAS_M374,CC(C)CC[C@@H](C)Nc1ccc(N[C@H](C)CCC(C)C)cc1,non-mutagenic
+91991-18-3,CC(=O)Nc1snc2ccc(Cl)cc12,mutagenic
+51-36-5,OC(=O)c1cc(Cl)cc(Cl)c1,non-mutagenic
+126-99-8,ClC(=C)C=C,non-mutagenic
+70987-78-9,Cc1ccc(cc1)S(=O)(=O)OCC2CO2,mutagenic
+514-78-3,C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)CCC2(C)C,non-mutagenic
+5679-89-0,Cc1ccc(cc1[N+](=O)[O-])N=[N+]([O-])c2ccc(C)c(c2)[N+](=O)[O-],non-mutagenic
+53693-67-7,Nc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(N)cc4,non-mutagenic
+32784-82-0,CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,mutagenic
+64099-26-9,COc1nsc2ccc(cc12)[N+](=O)[O-],mutagenic
+106-99-0,C=CC=C,mutagenic
+610-39-9,Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+2873-97-4,CC(=O)CC(C)(C)NC(=O)C=C,non-mutagenic
+2310-17-0,CCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12,non-mutagenic
+50782-69-9,CCOP(=O)(C)SCCN(C(C)C)C(C)C,non-mutagenic
+142713-64-2,COc1cc(CNC(=O)C(C)Br)ccc1O,mutagenic
+533-74-4,CN1CSC(=S)N(C)C1,mutagenic
+5806-00-8,Cc1c(cccc1[N+](=O)[O-])N=[N+]([O-])c2cccc(c2C)[N+](=O)[O-],non-mutagenic
+115-32-2,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,non-mutagenic
+16338-97-9,C=CCN(CC=C)N=O,mutagenic
+459-56-3,OCc1ccc(F)cc1,non-mutagenic
+2675-77-6,COc1cc(Cl)c(OC)cc1Cl,mutagenic
+110-18-9,CN(C)CCN(C)C,non-mutagenic
+4430-25-5,Oc1c(Br)cc(cc1Br)C2(OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4cc(Br)c(O)c(Br)c4,non-mutagenic
+4801-39-2,NCC(=O)Nc1ccccc1,mutagenic
+93673-37-1,O[C@H]1C=Cc2c(ccc3c4C=Cc5cccc(cc23)c45)[C@@H]1O,mutagenic
+626-17-5,N#Cc1cccc(c1)C#N,non-mutagenic
+101-84-8,O(c1ccccc1)c2ccccc2,non-mutagenic
+6146-52-7,[O-][N+](=O)c1ccc2[nH]ccc2c1,mutagenic
+66789-78-4,CC(C)CC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O,non-mutagenic
+61841-39-2,Nc1ccc(cc1)c2ccc(N)c(c2)[N+](=O)[O-],mutagenic
+91-08-7,Cc1c(cccc1N=C=O)N=C=O,mutagenic
+24463-15-8,OCc1ccc2ccc3cccc4ccc1c2c34,mutagenic
+86803-19-2,ClCc1cccc2cc3ccc4cccc5ccc(c12)c3c45,mutagenic
+56-55-3,c1ccc2cc3c(ccc4ccccc34)cc2c1,mutagenic
+159092-75-8,[O-][N+](=O)c1cccc2c(cc3ccccc3c12)[N+](=O)[O-],mutagenic
+120404-27-5,OCCNc1ccc(cc1)N=Nc2ccc(cc2)N(CCO)CCO,non-mutagenic
+1197-01-9,Cc1ccc(cc1)C(C)(C)O,non-mutagenic
+7269-58-1,Nc1nc(NO)c2ncn(C3OC(CO)C(O)C3O)c2n1,mutagenic
+138-42-1,OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-],non-mutagenic
+41372-08-1,CC(N)(Cc1ccc(O)c(O)c1)C(=O)O,non-mutagenic
+6959-47-3,ClCc1ccccn1,mutagenic
+93673-33-7,O1C2C1c3c4c2cccc4cc5ccc6ccccc6c35,mutagenic
+122-57-6,CC(=O)\C=C/c1ccccc1,mutagenic
+146795-33-7,CCc1ccccc1NC(=O)c2csc(c2)[N+](=O)[O-],mutagenic
+1929-82-4,Clc1cccc(n1)C(Cl)(Cl)Cl,mutagenic
+461-58-5,NC(=N)NC#N,mutagenic
+108-01-0,CN(C)CCO,non-mutagenic
+100690-33-3,CCCCCOc1ccc(cc1)N=O,mutagenic
+39179-91-4,Cc1ccc(NCCCl)cc1,mutagenic
+95-48-7,Cc1ccccc1O,non-mutagenic
+111712-49-3,BrCC(Br)CCOP(=O)(OCCC(Br)CBr)OCCC(Br)CBr,non-mutagenic
+132297-89-3,COc1ccc2nc3c(cc2c1)c4cccc5cccc3c45,mutagenic
+545-06-2,ClC(Cl)(Cl)C#N,mutagenic
+481-39-0,Oc1cccc2C(=O)C=CC(=O)c12,mutagenic
+6623-66-1,[O-][N+](=O)c1ccc2OC(=O)c3ccccc3c2c1,mutagenic
+150445-98-0,[O-][N+](=O)c1ccc2c(c1)nc(\C=N\OCc3ccccc3[N+](=O)[O-])n2Cc4ccc(Cl)cc4Cl,mutagenic
+21490-63-1,C[C@@H]1O[C@@H]1C,mutagenic
+148-82-3,N[C@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O,mutagenic
+NOCAS_M190,C[C@@H](O)c1ccc2ccc3cccc4ccc1c2c34,mutagenic
+51-21-8,Oc1ncc(F)c(O)n1,non-mutagenic
+3343-64-4,CCCCSCCC(N)C(=O)O,non-mutagenic
+82-28-0,Cc1ccc2C(=O)c3ccccc3C(=O)c2c1N,mutagenic
+483-84-1,Oc1c(cc(c2ccc(cc12)S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+59804-37-4,CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3,non-mutagenic
+3520-42-1,CCN(CC)c1ccc2C(=C3C=CC(=[N+](CC)CC)C=C3Oc2c1)c4ccc(cc4S(=O)(=O)O)S(=O)(=O)O,mutagenic
+142438-72-0,CCC1(OC1(C(=O)N)C(=O)OC)C(C)O,non-mutagenic
+80-08-0,Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,non-mutagenic
+6633-40-5,Oc1ccc2c(Cc3cc(ccc23)[N+](=O)[O-])c1,mutagenic
+6428-31-5,Nc1ccc(N=Nc2ccc(cc2)N=Nc3c(N)c4c(O)c(N=Nc5ccc(cc5)N=Nc6ccc(N)cc6N)c(cc4cc3S(=O)(=O)O)S(=O)(=O)O)c(N)c1,mutagenic
+86674-50-2,OC1C(O)c2ccc(c3ccc4cccc1c4c23)[N+](=O)[O-],mutagenic
+98033-26-2,Cc1nc2c(ccc3ccc4ccc(O)cc4c23)[nH]1,mutagenic
+833-50-1,o1c(nc2ccccc12)c3ccccc3,non-mutagenic
+139259-64-6,CC(C)ON(OC(=O)C)C(=O)c1ccccc1,mutagenic
+127502-69-6,CC(C)c1cc(ccc1N)c2ccccc2,mutagenic
+94500-54-6,ClCc1cc2cccc3ccc4cc5ccccc5c1c4c23,mutagenic
+113698-22-9,COC1=CC(=O)c2c(nc(C)c3c4ccccc4[nH]c23)C1=O,mutagenic
+86439-49-8,Nc1cc2[nH]c3ccccc3c2cc1[N+](=O)[O-],mutagenic
+75-08-1,CCS,non-mutagenic
+353-59-3,FC(F)(Cl)Br,non-mutagenic
+622-79-7,N#N=NCc1ccccc1,mutagenic
+1484-12-4,Cn1c2ccccc2c3ccccc13,mutagenic
+13284-42-9,CC\C=C/C#N,non-mutagenic
+134998-76-8,O=Nc1ccc2ccc3c4CCCCc4cc5ccc1c2c35,mutagenic
+83-79-4,COc1cc2OC[C@@H]3Oc4c5C[C@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C,non-mutagenic
+135295-00-0,OCc1ccc2c3cccc4cccc(c2c1)c34,mutagenic
+1119-40-0,COC(=O)CCCC(=O)OC,non-mutagenic
+618-39-3,NC(=N)c1ccccc1,non-mutagenic
+3546-41-6,CN(C)c1ccc2c(ccc(\C=C\c3cc(C)n(c3C)c4ccccc4)[n+]2C)c1,mutagenic
+128-08-5,BrN1C(=O)CCC1=O,mutagenic
+184582-67-0,CN1c2ccc3OCCOCCOCCOCCOCCOCCOc4ccc1c(c4)C(=S)c2c3,non-mutagenic
+7433-46-7,CNC(=O)NO,non-mutagenic
+3113-72-2,Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-],mutagenic
+NOCAS_M114,[O-][N+](=O)c1ccc(O[C@H]2CO2)cc1,mutagenic
+107-35-7,NCCS(=O)(=O)O,non-mutagenic
+88-21-1,Nc1ccccc1S(=O)(=O)O,mutagenic
+19866-62-7,[O-][n+]1cc2ncccc2cn1,non-mutagenic
+15299-08-8,Cc1ccc2c(c1)c3cc4ccccc4c5cc6ccccc6c2c35,mutagenic
+2498-75-1,Cc1ccc2c(ccc3cc4ccccc4cc23)c1,mutagenic
+57-14-7,CN(C)N,mutagenic
+192-87-0,C1c2ccccc2c3c1ccc4ccc5ccccc5c34,non-mutagenic
+119-65-3,c1ccc2cnccc2c1,non-mutagenic
+22994-85-0,[O-][N+](=O)c1nccn1CC(=O)NCc2ccccc2,mutagenic
+141-38-8,CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CC)CCCC,non-mutagenic
+121-47-1,Nc1cccc(c1)S(=O)(=O)O,non-mutagenic
+75476-80-1,[O-][N+](=O)c1ccc2C=CCc2c1,mutagenic
+18523-47-2,OC(=O)CCN=N#N,mutagenic
+10169-02-5,Oc1ccc2ccccc2c1N=Nc3ccc(c4ccc(cc4S(=O)(=O)O)N=Nc5c(O)ccc6ccccc56)c(c3)S(=O)(=O)O,non-mutagenic
+70951-83-6,OC1C(O)c2c(ccc3c2ccc4ccccc34)C5OC15,mutagenic
+81542-82-7,CC(C)(C)NCC(O)COc1ccc(O)cc1C2CCCC2,non-mutagenic
+25103-58-6,CCCCC(S)(CCC)CCCC,non-mutagenic
+98-08-8,FC(F)(F)c1ccccc1,non-mutagenic
+7779-16-0,Nc1ccccc1C(=O)OC2CCCCC2,non-mutagenic
+95389-75-6,Cn1c(N=N#N)nc2ccc3ccccc3c12,mutagenic
+14691-88-4,CC1(C)CC(N)CC(C)(C)N1O,mutagenic
+6066-82-6,ON1C(=O)CCC1=O,non-mutagenic
+141-97-9,CCOC(=O)CC(=O)C,non-mutagenic
+124617-86-3,CC(=O)ON(OCc1ccccc1)C(=O)c2ccccc2,mutagenic
+61691-83-6,COc1ccc([C@H](OC(=O)C)C=C)c2ccccc12,mutagenic
+183249-37-8,C1C=Cc2c1ccc3ccc4ccccc4c23,mutagenic
+97851-13-3,Oc1ccc(cc1[N+](=O)[O-])c2cccc(c2O)[N+](=O)[O-],non-mutagenic
+92-67-1,Nc1ccc(cc1)c2ccccc2,mutagenic
+159714-85-9,CCc1c2C3OC3c4ccccc4c2cc5ccccc15,mutagenic
+124817-06-7,OC(CN=N#N)c1ccccc1,mutagenic
+75-26-3,CC(C)Br,mutagenic
+1594-56-5,[O-][N+](=O)c1ccc(SC#N)c(c1)[N+](=O)[O-],mutagenic
+443-48-1,Cc1ncc([N+](=O)[O-])n1CCO,mutagenic
+57564-91-7,NC(CCC(=O)N(CC(=O)O)C(=O)C(N)CSN=O)C(=O)O,mutagenic
+603-54-3,NC(=O)N(c1ccccc1)c2ccccc2,non-mutagenic
+607-30-7,ONc1cccc2ccccc12,mutagenic
+105467-73-0,OC1C2OC2c3c(ccc4nc5ccc6ccccc6c5cc34)C1O,mutagenic
+NOCAS_M199,C=CC(=O)OC[C@H]1CO1,mutagenic
+114882-46-1,O=Nc1ccc2ccc3cc4ccccc4c5ccc1c2c35,mutagenic
+41122-70-7,CCCCCCc1ccc(cc1)c2ccc(cc2)C#N,non-mutagenic
+80830-42-8,OC(=O)C1CSC(N1C(=O)CCS)c2ccccc2O,non-mutagenic
+147-47-7,CC1=CC(C)(C)Nc2ccccc12,non-mutagenic
+544-63-8,CCCCCCCCCCCCCC(=O)O,non-mutagenic
+NOCAS_M465,C[C@@H]1OCCc2cc3c(cc12)C(C)(C)[C@@H](C)C3(C)C,non-mutagenic
+63412-06-6,CN(N=O)C(=O)c1ccccc1,mutagenic
+67508-85-4,CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(O)ccc(O)c5C(=O)c4cc3[C@H]1C(=O)OC,mutagenic
+103978-08-1,CCN1C=C(C(=O)O)C(=O)c2cc(F)c(c(F)c12)c3ccc(O)cc3,mutagenic
+123016-76-2,NC(=O)N(c1ccccc1)c2ccc(cc2)C(=O)O,mutagenic
+23355-64-8,OCCN(CCO)c1ccc(N=Nc2c(Cl)cc(cc2Cl)[N+](=O)[O-])c(Cl)c1,mutagenic
+88741-68-8,COc1ccc2C(=O)c3c(OC)c(OC)cc4ccnc(c2c1)c34,mutagenic
+3351-28-8,Cc1cccc2c1ccc3c4ccccc4ccc23,mutagenic
+115609-71-7,Cc1cnc2c(n1)c(C)cc3c2nc(N)n3C,mutagenic
+578-67-6,Oc1cccc2ncccc12,mutagenic
+24027-84-7,Oc1cc2cccc3ccc4c5ccccc5cc1c4c23,mutagenic
+131862-22-1,CN(C)CCNC(=O)c1cccc2cc(oc12)c3ccccc3,mutagenic
+102791-33-3,[O-][N+](=O)c1ccc2OC(=O)c3cccc4ccc1c2c34,mutagenic
+113393-59-2,CC(=C)c1ccc(C)c2ccc(CO)c2c1,mutagenic
+NOCAS_M550,CC(C)[C@@H]1CC[C@@H](C)CC1,non-mutagenic
+84-11-7,O=C1C(=O)c2ccccc2c3ccccc13,non-mutagenic
+180913-77-3,CC(=O)Nc1ccc2C(=O)C(=O)c3cccc4ccc1c2c34,mutagenic
+345667-01-8,CC(C)(C)c1cc(ccc1NO)c2ccccc2,mutagenic
+873-69-8,O\N=C\c1ccccn1,non-mutagenic
+312304-89-5,CC(=O)OCN(CCCCCl)N=O,mutagenic
+55446-27-0,COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C([C@@H](O)C[C@@H]5O)c14,mutagenic
+63-25-2,CNC(=O)Oc1cccc2ccccc12,mutagenic
+155379-82-1,Cc1cc(N)cc(c1N)[N+](=O)[O-],mutagenic
+100757-60-6,ClCc1ccc2ccc3cc4ccccc4c5ccc1c2c35,non-mutagenic
+51325-35-0,CC(=O)Nc1nc(NC(=O)C)nc(n1)c2oc(cc2)[N+](=O)[O-],mutagenic
+79-27-6,BrC(Br)C(Br)Br,non-mutagenic
+4176-53-8,Nc1cccc2c1ccc3ccccc23,mutagenic
+139495-76-4,CN1CCN(CC1)c2cc3N(C4CC4)C5=CC(=O)NC(=O)N5c3cc2F,mutagenic
+108-88-3,Cc1ccccc1,non-mutagenic
+56525-92-9,COc1nncc2ncccc12,non-mutagenic
+2757-90-6,N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)O,mutagenic
+132742-02-0,[O-][N+](=O)c1c2C=CCCc2c3ccc4cccc5ccc1c3c45,mutagenic
+6983-79-5,COC(=O)\C=C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)OC)/C)\C,mutagenic
+111380-08-6,Cn1cnc(c2ccccc2)c1N=O,mutagenic
+218-08-6,c1ccc2c(c1)ccc3c4cccnc4ccc23,mutagenic
+74006-72-7,O=C1CC2SCC=CN12,non-mutagenic
+3268-49-3,CSCCC=O,non-mutagenic
+92339-11-2,CC(=O)N(CC(O)CN(C(=O)C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I,non-mutagenic
+153654-33-2,Oc1cc2[nH]c3ccccc3c2cc1[N+](=O)[O-],mutagenic
+97461-43-3,COC(=O)\C(=C\c1oc(cc1)[N+](=O)[O-])\C,mutagenic
+82-39-3,COc1cccc2C(=O)c3ccccc3C(=O)c12,mutagenic
+129-73-7,CN(C)c1ccc(cc1)C(c2ccccc2)c3ccc(cc3)N(C)C,non-mutagenic
+143-16-8,CCCCCCNCCCCCC,non-mutagenic
+1195-79-5,C[C@]12CC[C@H](C1)C(C)(C)C2=O,non-mutagenic
+683-51-2,ClC(=C)C=O,mutagenic
+602-60-8,[O-][N+](=O)c1c2ccccc2cc3ccccc13,mutagenic
+25168-15-4,CC(C)CCCCCOC(=O)Cc1cc(Cl)c(Cl)cc1Cl,non-mutagenic
+24519-27-5,N#CC1=C(SCCS1)C#N,non-mutagenic
+5221-17-0,BrCC(Br)C=O,mutagenic
+121-88-0,Nc1ccc(cc1O)[N+](=O)[O-],mutagenic
+620-02-0,Cc1oc(C=O)cc1,non-mutagenic
+67809-14-7,CN(C=O)N=O,mutagenic
+149-32-6,OCC(O)C(O)CO,non-mutagenic
+136-35-6,N(N=Nc1ccccc1)c2ccccc2,mutagenic
+16110-09-1,Clc1ccc(Cl)nc1,non-mutagenic
+2154-67-8,CC1(C)C=C(C(=O)O)C(C)(C)N1O,non-mutagenic
+16596-38-6,CC(C)CN(N)CC(C)C,mutagenic
+122349-91-1,Cc1cc(C)c2cc(C)c(N)cc2n1,mutagenic
+579527-03-0,Clc1cc(Cl)cc(c1)N2C(=O)N3C[C@H](C[C@@]3(Cc4ccc(cc4)C#N)C2=O)N=[N+]=[N-],mutagenic
+89-58-7,Cc1ccc(C)c(c1)[N+](=O)[O-],mutagenic
+363-03-1,O=C1C=CC(=O)C(=C1)c2ccccc2,non-mutagenic
+139259-93-1,CC(=O)ON(OCc1ccc(cc1)C(C)(C)C)C(=O)c2ccccc2,mutagenic
+58139-53-0,CC(=O)Nc1nc(cs1)c2cc(cs2)[N+](=O)[O-],mutagenic
+1582-09-8,CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],mutagenic
+88-14-2,OC(=O)c1occc1,non-mutagenic
+2278-22-0,CC(=O)OO[N+](=O)[O-],mutagenic
+2646-17-5,Cc1ccccc1N=Nc2c(O)ccc3ccccc23,mutagenic
+982-57-0,O[C@H]([C@H](COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+](=O)[O-],non-mutagenic
+108-64-5,CCOC(=O)CC(C)C,non-mutagenic
+64099-28-1,COc1nsc2ccc(N)cc12,mutagenic
+70-25-7,CN(N=O)C(=N)N[N+](=O)[O-],mutagenic
+NOCAS_M495,[O-][N+](=O)c1ccc(cc1)[C@@H]2O[C@H]2C(=O)c3ccccc3,non-mutagenic
+63038-82-4,O[C@H]1[C@H](O)c2cc3ccc4ccccc4c3cc2[C@@H]5O[C@H]15,mutagenic
+160543-18-0,Cc1c2C3OC3c4ccccc4c2nc5ccc(CO)cc15,non-mutagenic
+113600-17-2,Fc1cccc2cc3c(cc12)c4cccc5cccc3c45,mutagenic
+116208-67-4,Fc1ccc2c3cc4ccccc4cc3c5cccc1c25,mutagenic
+NOCAS_M200,BrC[C@@H](Br)COC(=O)C=C,mutagenic
+1591-56-6,CN(C)c1ccc(cc1)N=Nc2ccc(NC(=O)C)cc2,mutagenic
+95-57-8,Oc1ccccc1Cl,non-mutagenic
+947-73-9,Nc1cc2ccccc2c3ccccc13,mutagenic
+159092-77-0,[O-][N+](=O)c1cccc2c1c(cc3cccc(c23)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+1116-54-7,OCCN(CCO)N=O,mutagenic
+146795-44-0,[O-][N+](=O)c1ccc(NC(=O)c2csc(c2)[N+](=O)[O-])cc1,mutagenic
+2439-35-2,CN(C)CCOC(=O)C=C,non-mutagenic
+334-22-5,ClCCNCCCl,mutagenic
+112368-26-0,OC(=O)CCC(=O)Nc1cc(Cl)c(Cl)c(Cl)c1,non-mutagenic
+70403-80-4,COc1ccc2cc3N(C)CCc4cc(OC)c(OC)c(c2c1)c34,non-mutagenic
+163275-68-1,Fc1ccc(F)c2c1ccc3ncccc23,mutagenic
+1728-95-6,COc1ccc(cc1)c2nc(c3ccccc3)c([nH]2)c4ccccc4,mutagenic
+158729-24-9,Clc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,non-mutagenic
+646-06-0,C1COCO1,non-mutagenic
+8004-87-3,CNc1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C,mutagenic
+134170-56-2,COC(=O)c1oc(N(OC(=O)C)C(=O)C)c(c2ccccc2)c1c3ccccc3,non-mutagenic
+96-11-7,BrCC(Br)CBr,mutagenic
+3096-52-4,[O-][N+](=O)c1ccc2c3ccccc3C(=O)c2c1,mutagenic
+463-40-1,CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)O,non-mutagenic
+531-82-8,CC(=O)Nc1nc(cs1)c2oc(cc2)[N+](=O)[O-],mutagenic
+32433-28-6,CC(=O)Nc1ccnc2ccccc12,non-mutagenic
+13687-09-7,CNP(=S)(N1CC1)N2CC2,mutagenic
+105708-74-5,BrCc1c2cccc3ccc4cc5cccc6ccc1c(c56)c4c23,mutagenic
+305-03-3,OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl,mutagenic
+28124-29-0,Nc1ccc2nc3c(N)cccc3nc2c1,mutagenic
+147318-81-8,CSCC(NC(=O)COc1cccc2cnccc12)C(=O)NC(Cc3ccccc3)C(O)C(=O)N4CSCC4C(=O)NC(C)(C)C,non-mutagenic
+51938-13-7,CCCCN(CCCO)N=O,mutagenic
+96-91-3,Nc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+557-91-5,CC(Br)Br,non-mutagenic
+4823-47-6,BrCCOC(=O)C=C,mutagenic
+133831-62-6,[O-][N+](=O)c1ccccc1SS\C(=C(/Cl)\C(F)(F)F)\Cl,mutagenic
+110-63-4,OCCCCO,non-mutagenic
+146177-58-4,Cc1cc2c(nc(N)n2C)c3nc(C)c(C)nc13,mutagenic
+2524-03-0,COP(=S)(Cl)OC,non-mutagenic
+103369-09-1,CC(=O)OCNC(=O)c1ccc(Cl)cc1,non-mutagenic
+106636-48-0,[O-][N+](=O)c1ccc(cc1)c2nc3SCCn3c2[N+](=O)[O-],mutagenic
+148-53-8,COc1cccc(C=O)c1O,non-mutagenic
+6639-36-7,[O-][N+](=O)c1ccc2sc3ccccc3c2c1,mutagenic
+41340-36-7,CCc1cccc2c(CCO)c[nH]c12,non-mutagenic
+33973-15-8,CC12OOC1(C)c3ccccc3O2,mutagenic
+134-20-3,COC(=O)c1ccccc1N,non-mutagenic
+81340-58-1,[O-][N+](=O)c1ccc2c3ccccc3c4cccc5ccc1c2c45,mutagenic
+555-16-8,[O-][N+](=O)c1ccc(C=O)cc1,mutagenic
+80-30-8,Cc1ccc(cc1)S(=O)(=O)NC2CCCCC2,non-mutagenic
+75-11-6,ICI,non-mutagenic
+139495-80-0,CN1CCN(CC1)c2cc3N(C4CC4)C5=CC(=O)N(O)C(=O)N5c3cc2F,mutagenic
+108283-49-4,CC(C)(C)OC(=O)NC(CN=N#N)C(=O)O,mutagenic
+NOCAS_M383,ClC(Cl)[C@H](c1ccc(Cl)cc1)c2ccccc2Cl,non-mutagenic
+132059-53-1,OC1OC(=O)C(=C1C(Br)Br)Br,mutagenic
+5623-11-0,CC(=O)Nc1cccc(N)c1C(=O)O,mutagenic
+23696-28-8,Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-],mutagenic
+84-24-2,CCCCCC(=O)Cc1cc(O)cc2Oc3c(CCCCC)c(C(=O)O)c(O)cc3OC(=O)c12,non-mutagenic
+4170-30-3,C\C=C/C=O,mutagenic
+99520-57-7,OC1C(O)c2ccc3cccc4cc5c6ccccc6C1=c5c2c34,non-mutagenic
+331-39-5,OC(=O)\C=C\c1ccc(O)c(O)c1,non-mutagenic
+191861-15-1,Fc1cnc2cccc(F)c2c1,non-mutagenic
+142382-12-5,OC(=O)c1ccc(CCC(=O)CCC#N)cc1,mutagenic
+109-69-3,CCCCCl,non-mutagenic
+109-84-2,NNCCO,mutagenic
+2478-38-8,COc1cc(cc(OC)c1O)C(=O)C,non-mutagenic
+159394-72-6,[O-][N+](=O)c1ccc(\C=C\c2cccc(c2)C#N)cc1,mutagenic
+NOCAS_M131,ClC(Cl)(Cl)C[C@H]1CO1,mutagenic
+108-05-4,CC(=O)OC=C,non-mutagenic
+585-86-4,OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,non-mutagenic
+16310-69-3,C1CCc2c(C1)ccc3cc4CCc5ccccc5c4cc23,mutagenic
+570-24-1,Cc1cccc(c1N)[N+](=O)[O-],mutagenic
+51775-36-1,ClCC1(CCl)C2CC(Cl)(Cl)C1(CCl)C(Cl)C2Cl,non-mutagenic
+107-51-7,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,non-mutagenic
+56316-37-1,CCCN(CCCC(=O)O)N=O,mutagenic
+98600-98-7,Cc1cc2C(O)C(O)C=Cc2c3cc4ccccc4cc13,mutagenic
+71-36-3,CCCCO,non-mutagenic
+17376-04-4,ICCc1ccccc1,non-mutagenic
+57117-24-5,CS\C(=N/OC(=O)N(C)N=O)\C,mutagenic
+106532-75-6,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccc(Cl)c(Cl)c3)\c2c1)C(=O)c4ccc(Cl)c(Cl)c4,mutagenic
+29082-74-4,ClC(=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Cl,non-mutagenic
+68279-00-5,CCCCCCCCSCN1CN(C)C=C1,non-mutagenic
+55400-88-9,O1C2C1c3cccc4C5OC5c6cccc2c6c34,mutagenic
+77-79-2,O=S1(=O)CC=CC1,non-mutagenic
+111-66-0,CCCCCCC=C,non-mutagenic
+1436-34-6,CCCCC1CO1,non-mutagenic
+52-24-4,S=P(N1CC1)(N2CC2)N3CC3,mutagenic
+344-07-0,Fc1c(F)c(F)c(Cl)c(F)c1F,non-mutagenic
+10159-46-3,CNP(=O)(N(C)C)N(C)C,mutagenic
+36355-01-8,Brc1cc(Br)c(c(Br)c1)c2c(Br)cc(Br)cc2Br,non-mutagenic
+64724-48-7,CC(=O)Nc1ccc2c(Cc3ccccc23)c1OC(=O)C,non-mutagenic
+144280-50-2,[O-][N+](=O)c1ccc2oc3ccc(cc3c2c1)[N+](=O)[O-],mutagenic
+107-14-2,ClCC#N,non-mutagenic
+135-23-9,CN(C)CCN(Cc1cccs1)c2ccccn2,non-mutagenic
+117-80-6,ClC1=C(Cl)C(=O)c2ccccc2C1=O,mutagenic
+954-46-1,[O-][N+](=O)c1cc2ccccc2c3ccccc13,mutagenic
+476-60-8,Oc1ccc(O)c2c(O)c3ccccc3c(O)c12,mutagenic
+66-81-9,C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@@H](O)CC2CC(=O)NC(=O)C2,non-mutagenic
+121-92-6,OC(=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+121-50-6,Nc1cc(ccc1Cl)C(F)(F)F,non-mutagenic
+130536-45-7,C1Cc2ncccc2C3OC13,non-mutagenic
+105-76-0,CCCCOC(=O)\C=C/C(=O)OCCCC,non-mutagenic
+38252-74-3,CCCCN(CCCC(=O)O)N=O,mutagenic
+115084-48-5,Nc1ccc(Cc2cc(O)c(N)c(Cl)c2)cc1Cl,non-mutagenic
+185-75-1,C1COCC2(C1)CO2,mutagenic
+62641-70-7,Cc1c2ccccc2cc3c4C=C[C@@H](O)[C@H](O)c4ccc13,mutagenic
+70883-13-5,CCSc1cc(Cc2ccc(N)c(SCC)c2)ccc1N,mutagenic
+594-70-7,CC(C)(C)[N+](=O)[O-],non-mutagenic
+821-95-4,CCCCCCCCCC=C,non-mutagenic
+NOCAS_M408,CCC[C@@H](C)C[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O,non-mutagenic
+606-37-1,[O-][N+](=O)c1cc(c2ccccc2c1)[N+](=O)[O-],mutagenic
+29761-21-5,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc2ccccc2,non-mutagenic
+1522-92-5,OCC(CBr)(CBr)CBr,mutagenic
+519-23-3,Cc1c2ccncc2c(C)c3c4ccccc4[nH]c13,mutagenic
+162022-85-7,[O-][n+]1cc2ccncc2cn1,non-mutagenic
+1516-21-8,COc1ccc(cc1)N=O,mutagenic
+333-41-5,CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,non-mutagenic
+111-69-3,N#CCCCCC#N,non-mutagenic
+1825-21-4,COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,mutagenic
+115084-47-4,Nc1ccc(Cc2ccc(NO)c(Cl)c2)cc1Cl,mutagenic
+119-27-7,COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+105052-39-9,COc1ccc2C=C(Oc3cccc1c23)[N+](=O)[O-],mutagenic
+56-57-5,[O-][N+](=O)c1cc[n+]([O-])c2ccccc12,mutagenic
+39515-41-8,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,non-mutagenic
+NOCAS_M155,CC(C)OC[C@H]1CO1,mutagenic
+95-49-8,Cc1ccccc1Cl,non-mutagenic
+NOCAS_M510,O[C@@H]1OCC=C2OC(=O)C=C12,non-mutagenic
+104-49-4,O=C=Nc1ccc(cc1)N=C=O,non-mutagenic
+732-11-6,COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,mutagenic
+112-73-2,CCCCOCCOCCOCCCC,non-mutagenic
+100-69-6,C=Cc1ccccn1,non-mutagenic
+2867-47-2,CN(C)CCOC(=O)C(=C)C,mutagenic
+106532-65-4,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)CCCCl)\c2c1)C(=O)CCCCl,mutagenic
+128753-87-7,COc1cccc2OC3(C)OOC3(C)c12,mutagenic
+156243-39-9,Cc1cnc2cc3nc(N)n(C)c3c(C)c2n1,mutagenic
+98090-89-2,Cc1ccc2Cc3cccc4ccc1c2c34,mutagenic
+146177-60-8,Cc1cnc2c(C)c(C)c3c(nc(N)n3C)c2n1,mutagenic
+63041-76-9,Cc1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,mutagenic
+131862-15-2,CN(C)CCNC(=O)c1cccc2c3ccccc3cnc12,mutagenic
+135577-57-0,Cn1c(N=N#N)nc2ncc(cc12)c3ccccc3,mutagenic
+146795-36-0,[O-][N+](=O)c1cc(cs1)C(=O)Nc2cccc(F)c2,mutagenic
+7166-19-0,[O-][N+](=O)\C(=C\c1ccccc1)\Br,mutagenic
+75-29-6,CC(C)Cl,mutagenic
+64-17-5,CCO,non-mutagenic
+6628-97-3,O=C1C=C(Nc2ccccc2)C(=O)c3ccccc13,mutagenic
+NOCAS_M420,C[C@@H](CC(=O)O)C(=O)O,non-mutagenic
+NOCAS_M278,OC[C@@H]1SCCN1N=O,mutagenic
+5422-34-4,CC(O)C(=O)NCCO,mutagenic
+1705-85-7,Cc1cc2c3ccccc3ccc2c4ccccc14,mutagenic
+66789-82-0,OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc3cc(Cl)c(Cl)cc3Cl,non-mutagenic
+99346-47-1,OC1C=Cc2c(cc3ccc4c(O)ccc5ccc2c3c45)C1O,mutagenic
+146177-59-5,Cc1c(C)c2c(nc(N)n2C)c3nccnc13,mutagenic
+111-21-7,CC(=O)OCCOCCOCCOC(=O)C,mutagenic
+78-63-7,CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,non-mutagenic
+98-29-3,CC(C)(C)c1ccc(O)c(O)c1,non-mutagenic
+91-58-7,Clc1ccc2ccccc2c1,non-mutagenic
+123-66-0,CCCCCC(=O)OCC,non-mutagenic
+78-83-1,CC(C)CO,non-mutagenic
+23815-63-6,NC(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O,mutagenic
+7151-65-7,CC(=O)N(Cl)c1ccc2c(Cc3ccccc23)c1,mutagenic
+90147-19-6,CCCCOC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+119260-67-2,Nc1ccc(Cc2ccc(N=O)c(Cl)c2)cc1Cl,non-mutagenic
+192-65-4,c1ccc2c(c1)cc3c4ccccc4c5cccc6ccc2c3c56,mutagenic
+333-27-7,COS(=O)(=O)C(F)(F)F,mutagenic
+54-85-3,NNC(=O)c1ccncc1,mutagenic
+83053-57-0,CCOc1cc2C(=O)CCc2c3ccc4ccccc4c13,non-mutagenic
+55256-58-1,COc1c(Cl)ccc2Oc3cc4OC5OC=CC5c4c(OC)c3C(=O)c12,mutagenic
+218-21-3,c1cnc2c(c1)ccc3c4cccnc4ccc23,mutagenic
+2519-30-4,CC(=O)Nc1ccc(c2cc(c(N=Nc3ccc(N=Nc4ccc(cc4)S(=O)(=O)O)c5ccc(cc35)S(=O)(=O)O)c(O)c12)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+NOCAS_M575,C[C@@H](S)C(=O)NCC(=O)O,non-mutagenic
+161221-84-7,COc1cc(C)cc2c(OC(=O)C)c(cc(OC(=O)C)c12)c3c(C)cc4c(OC(=O)C)ccc(OC(=O)C)c4c3OC,non-mutagenic
+3740-52-1,OC(=O)Cc1ccccc1[N+](=O)[O-],mutagenic
+126-27-2,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2,non-mutagenic
+NOCAS_M11,CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13,mutagenic
+66-27-3,COS(=O)(=O)C,mutagenic
+2429-82-5,Nc1ccc2cc(c(N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5ccc(O)c(c5)C(=O)O)c(O)c2c1)S(=O)(=O)O,mutagenic
+20268-51-3,[O-][N+](=O)c1c2ccccc2cc3c1ccc4ccccc34,non-mutagenic
+16090-02-1,OS(=O)(=O)c1cc(Nc2nc(Nc3ccccc3)nc(n2)N4CCOCC4)ccc1\C=C\c5ccc(Nc6nc(Nc7ccccc7)nc(n6)N8CCOCC8)cc5S(=O)(=O)O,non-mutagenic
+2837-89-0,FC(Cl)C(F)(F)F,non-mutagenic
+139-96-8,CCCCCCCCCCCCOS(=O)(=O)O,non-mutagenic
+89-82-7,C[C@@H]1CCC(=C(C)C)C(=O)C1,non-mutagenic
+128753-86-6,CC(=O)c1cccc2c1OC3(C)OOC23C,mutagenic
+78533-30-9,BrCc1c2ccccc2cc3ccc4ccccc4c13,mutagenic
+107-20-0,ClCC=O,mutagenic
+2589-58-4,CCC(C)Nc1snc2ccccc12,non-mutagenic
+153954-29-1,Cc1cnc2cc(CO)c3c(nc(N)n3C)c2n1,mutagenic
+622-51-5,Cc1ccc(NC(=O)N)cc1,non-mutagenic
+60197-68-4,CC(=O)OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4cccc(O)c4C(=O)c23)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C,mutagenic
+68267-99-2,CN(C(=O)CCCl)c1snc2ccccc12,mutagenic
+2275-23-2,CNC(=O)[C@@H](C)SCCSP(=O)(OC)OC,mutagenic
+32451-61-9,NC(=O)Nc1cccc2cccnc12,non-mutagenic
+189-55-9,c1ccc2c(c1)cc3ccc4cc5ccccc5c6ccc2c3c46,mutagenic
+130933-91-4,OC1C2OC2c3c(ccc4c5C=Cc6cccc(cc34)c56)C1O,mutagenic
+96-47-9,CC1CCCO1,non-mutagenic
+99523-59-8,Cc1ccc2nsc(NC(=O)C(Cl)(Cl)Cl)c2c1,mutagenic
+57-13-6,NC(=O)N,non-mutagenic
+100-02-7,Oc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+NOCAS_M183,C[C@H]1CC(=O)O1,mutagenic
+59-51-8,CSCCC(N)C(=O)O,non-mutagenic
+102791-32-2,[O-][N+](=O)c1ccc2ccc3cccc4C(=O)C(=O)c1c2c34,mutagenic
+115044-41-2,Cc1cnc2ccc3c(nc(NO)n3C)c2n1,mutagenic
+112309-62-3,OC(=O)C=C(C(Cl)Cl)C(Cl)Cl,mutagenic
+24096-53-5,Clc1cc(Cl)cc(c1)N2C(=O)CCC2=O,non-mutagenic
+6931-54-0,CC1(C)C2CCC3(CO3)C1C2,non-mutagenic
+6548-29-4,Nc1c(N=Nc2ccc(cc2Cl)c3ccc(N=Nc4c(N)c(cc5cc(ccc45)S(=O)(=O)O)S(=O)(=O)O)c(Cl)c3)c6ccc(cc6cc1S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+194479-79-3,Nc1c2ccccc2nc3ccc(I)cc13,mutagenic
+60391-92-6,NC(=O)N(CC(=O)O)N=O,non-mutagenic
+57074-51-8,C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]3(C)[C@H](O)O[C@H](O)C[C@H]13,mutagenic
+646-14-0,CCCCCC[N+](=O)[O-],non-mutagenic
+615-53-2,CCOC(=O)N(C)N=O,mutagenic
+220168-39-8,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccccc3,mutagenic
+55936-76-0,COC(=O)c1ccc(cc1)N=Nc2ccc(cc2)N(C)OC(=O)C,mutagenic
+128753-96-8,CC(=O)OCC12OOC1(C)c3ccccc3O2,mutagenic
+88321-09-9,CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C,non-mutagenic
+1671-82-5,Cn1ccnc1[N+](=O)[O-],mutagenic
+364-74-9,[O-][N+](=O)c1cc(F)ccc1F,mutagenic
+149127-58-2,CCCN=NC(C)(C)OO,mutagenic
+396-32-7,Fc1ccc2cccnc2c1,mutagenic
+593-60-2,BrC=C,mutagenic
+53198-46-2,CN(N=O)[C@H](OC(=O)C)c1ccccc1,mutagenic
+623-30-3,O=C\C=C/c1occc1,non-mutagenic
+NOCAS_M249,N[C@@H](CCC(=O)NNc1ccccc1)C(=O)O,mutagenic
+97-56-3,Cc1ccccc1N=Nc2ccc(N)c(C)c2,mutagenic
+NOCAS_M497,CCOC(=O)[C@H](SP(=S)(OC)OC)c1ccccc1,non-mutagenic
+5776-39-6,C[n+]1c2ccccc2cc3ccccc13,mutagenic
+25376-45-8,Cc1cc(N)cc(N)c1,non-mutagenic
+3333-52-6,CC(C)(C#N)C(C)(C)C#N,non-mutagenic
+89-87-2,Cc1ccc(c(C)c1)[N+](=O)[O-],mutagenic
+547-58-0,CN(C)c1ccc(cc1)N=Nc2ccc(cc2)S(=O)(=O)O,non-mutagenic
+499-75-2,CC(C)c1ccc(C)c(O)c1,non-mutagenic
+129-43-1,Oc1cccc2C(=O)c3ccccc3C(=O)c12,mutagenic
+1465-25-4,NCCNc1cccc2ccccc12,mutagenic
+NOCAS_M537,C[C@H](CS)[C@@H]1CC[C@@H](C)[C@H](S)C1,non-mutagenic
+4584-49-0,C[C@H](Cl)CN(C)C,mutagenic
+555-03-3,COc1cccc(c1)[N+](=O)[O-],non-mutagenic
+29706-59-0,OCc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O,mutagenic
+22071-15-4,CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2,non-mutagenic
+NOCAS_M438,CCOC(=O)C[C@H](S[P@@](=O)(OC)SC)C(=O)OCC,non-mutagenic
+NOCAS_M100,Cc1ccc(cc1C)[C@@](OC(=O)NC2CCCCC2)(C#C)c3ccccc3,mutagenic
+4196-86-5,COCC(COC(=O)c1ccccc1)(COC(=O)c2ccccc2)COC(=O)c3ccccc3,non-mutagenic
+6967-29-9,CCc1cccc(CC)c1NC(=O)CCl,mutagenic
+4359-61-9,CC(=O)N(N)C(=O)C,non-mutagenic
+67730-10-3,Nc1ccc2nc3ccccn3c2n1,mutagenic
+15791-78-3,OCCc1ccc(Nc2ccc(O)c3C(=O)c4c(O)ccc(c4C(=O)c23)[N+](=O)[O-])cc1,mutagenic
+6270-13-9,OCCN(CCO)c1ccc2ccccc2c1,mutagenic
+119-61-9,O=C(c1ccccc1)c2ccccc2,non-mutagenic
+53-03-2,CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO,mutagenic
+105801-28-3,ON(C=O)c1ccc(Oc2ccc(Cl)cc2)cc1,mutagenic
+79-21-0,CC(=O)OO,non-mutagenic
+111-96-6,COCCOCCOC,non-mutagenic
+26148-68-5,Nc1ccc2c3ccccc3[nH]c2n1,mutagenic
+1077-28-7,OC(=O)CCCC[C@@H]1CCSS1,non-mutagenic
+31969-03-6,Cc1cccc(N=Nc2c(O)ccc3ccccc23)c1C,non-mutagenic
+35250-53-4,SCCc1cnccn1,non-mutagenic
+720-69-4,Nc1nc(N)nc(n1)c2oc(cc2)[N+](=O)[O-],mutagenic
+4316-73-8,CNCC(=O)O,non-mutagenic
+14448-67-0,CN1\C(=N\N)\Sc2ccccc12,mutagenic
+63019-38-5,Oc1cccc2c1ccc3c4ccccc4ccc23,mutagenic
+859-97-2,CC(CCC(=O)O)C1CCC2C3C(CCC12C)C4(C)CCC(=O)CC4CC3=O,non-mutagenic
+5581-32-8,CC(C)(c1ccc(OCC(O)CO)cc1)c2ccc(OCC(O)CO)cc2,non-mutagenic
+1794-45-2,Clc1ccccc1\C=C\C=O,mutagenic
+1253-84-5,CC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C,mutagenic
+3385-21-5,NC1CCCC(N)C1,non-mutagenic
+113779-16-1,C1=Cc2cc3cccc4c5ccccc5c6ccc1c2c6c34,mutagenic
+75464-11-8,CCCC(=O)C1c2cccc(O)c2C(=O)c3c(O)cccc13,mutagenic
+NOCAS_M520,CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1,non-mutagenic
+2835-39-4,CC(C)CC(=O)OCC=C,non-mutagenic
+43210-67-9,COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,non-mutagenic
+100-11-8,[O-][N+](=O)c1ccc(CBr)cc1,mutagenic
+109380-46-3,CCOC(=O)C(C#N)c1snc2ccc(cc12)[N+](=O)[O-],mutagenic
+1608-51-1,Fc1ccc(\C=C\C(=O)c2ccccc2)cc1,non-mutagenic
+830-96-6,OC(=O)CCc1c[nH]c2ccccc12,non-mutagenic
+6281-32-9,OCc1ccnc2ccccc12,non-mutagenic
+3475-63-6,CN(C)C(=O)N(C)C=O,mutagenic
+7269-60-5,Cn1cnc2c(NO)ncnc12,mutagenic
+85-44-9,O=C1OC(=O)c2ccccc12,non-mutagenic
+74518-94-8,[O-][N+](=O)c1ccc(\C=C\c2ccc(cc2)C#N)cc1,mutagenic
+133550-91-1,OCc1ccc2cccc3c4ccccc4c1c23,non-mutagenic
+87638-04-8,NC(=O)OCC1C(NC(=O)\C(=N/OCC(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O,non-mutagenic
+133591-35-2,Cc1cc(c(C)c2c3cc(ccc3[nH]c12)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+53330-03-3,NC(CSC(=O)NCCCl)C(=O)O,mutagenic
+3586-69-4,[O-][N+](=O)c1ccc2cc3ccccc3cc2c1,mutagenic
+112-56-1,CCCCOCCOCCSC#N,non-mutagenic
+194-59-2,c1ccc2c(c1)ccc3[nH]c4ccc5ccccc5c4c23,mutagenic
+109-73-9,CCCCN,non-mutagenic
+33611-88-0,[O-][N+](=O)c1cc2cccc3c4ccccc4c(c1[N+](=O)[O-])c23,mutagenic
+16495-13-9,C(OCc1ccccc1)C2CO2,mutagenic
+30235-27-9,Nc1nc(cs1)c2cccnc2,non-mutagenic
+102-16-9,O=C(Cc1ccccc1)OCc2ccccc2,non-mutagenic
+64521-09-1,CN(N=O)C(=O)Oc1ccc(C)c(C)c1C,mutagenic
+93793-83-0,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,non-mutagenic
+10353-99-8,[O-][N+](=O)c1ccc2C=Cc3cccc1c23,mutagenic
+6959-48-4,ClCc1cccnc1,mutagenic
+155-09-9,N[C@@H]1C[C@H]1c2ccccc2,non-mutagenic
+316-49-4,Cc1cccc2c1ccc3cc4ccccc4cc23,mutagenic
+100-44-7,ClCc1ccccc1,mutagenic
+126370-97-6,FC(F)(F)c1cccc(CN2C3C2c4ccccc4c5ccccc35)c1,mutagenic
+84736-60-7,ON(C=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+77287-29-7,COC(=O)C(C)Cl,mutagenic
+1668-19-5,CN(C)CC\C=C\1/c2ccccc2COc3ccccc13,non-mutagenic
+NOCAS_M346,C[C@H](CCc1ccccc1)NC[C@@H](O)c2ccc(O)c(c2)C(=O)N,non-mutagenic
+54897-63-1,CCN(CCCC(=O)O)N=O,mutagenic
+21388-97-6,CC(=O)OCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+100-27-6,OCCc1ccc(cc1)[N+](=O)[O-],mutagenic
+107-11-9,NCC=C,non-mutagenic
+42028-27-3,CCc1cc2C(=O)CCc2c3ccc4ccccc4c13,mutagenic
+517-66-8,COc1cc2CC3N(C)CCc4cc5OCOc5c(c34)c2cc1OC,mutagenic
+97467-07-7,C[N+]1=CC=C(CC1)c2ccccc2,mutagenic
+134-31-6,Oc1cccc2cccnc12,mutagenic
+7417-67-6,CN(N=O)C(=O)C,mutagenic
+196-77-0,C1=Cc2c3ccc4cccc5ccc(c6cccc1c26)c3c45,mutagenic
+34244-14-9,Clc1ccc2ccc3cccc4ccc1c2c34,mutagenic
+40321-98-0,CCC(CCC(=O)C)COC(=O)c1ccccc1C(=O)O,non-mutagenic
+134-62-3,CCN(CC)C(=O)c1cccc(C)c1,non-mutagenic
+2379-74-0,Cc1cc(Cl)cc2S\C(=C\3/Sc4cc(Cl)cc(C)c4C3=O)\C(=O)c12,non-mutagenic
+122033-85-6,Cc1ccc(C)c2c3C4OC4C(O)C(O)c3ccc12,mutagenic
+2381-16-0,Cc1ccc2cc3c(ccc4ccccc34)cc2c1,mutagenic
+99-54-7,[O-][N+](=O)c1ccc(Cl)c(Cl)c1,mutagenic
+68941-03-7,Nc1ccc(cc1)N(c2ccc3ccccc3c2)c4ccc5ccccc5c4,non-mutagenic
+118499-61-9,OC1C(O)c2cc3ccc4cccc5ccc(c2C(O)C1S(=O)(=O)O)c3c45,non-mutagenic
+109143-16-0,[O-][N+](=O)c1oc2ccc(cc2c1)N(CCCl)CCCl,mutagenic
+124617-84-1,CCCCON(OC(=O)C)C(=O)c1ccccc1,mutagenic
+224-53-3,c1ccc2c(c1)ccc3cc4ccc5ccccc5c4nc23,mutagenic
+4691-65-0,OC1C(O)C(OC1COP(=O)(O)O)n2cnc3c(O)ncnc23,non-mutagenic
+107-44-8,CC(C)OP(=O)(C)F,non-mutagenic
+1794-84-9,[O-][N+](=O)CCl,mutagenic
+156215-58-6,Cn1c(N)nc2nc3ccccc3cc12,mutagenic
+136-77-6,CCCCCCc1ccc(O)cc1O,non-mutagenic
+102029-81-2,CC(N)C(=O)O,non-mutagenic
+2541-69-7,Cc1c2ccccc2cc3c1ccc4ccccc34,mutagenic
+589-17-3,ClCc1ccc(Br)cc1,non-mutagenic
+106-93-4,BrCCBr,mutagenic
+98-88-4,ClC(=O)c1ccccc1,mutagenic
+94-25-7,CCCCOC(=O)c1ccc(N)cc1,non-mutagenic
+87259-00-5,OC1C=Cc2cc3c(ccc4ccccc34)c(c2C1O)[N+](=O)[O-],mutagenic
+89-69-0,[O-][N+](=O)c1cc(Cl)c(Cl)cc1Cl,mutagenic
+3018-12-0,ClC(Cl)C#N,mutagenic
+574-06-1,CC(=O)OC(C(=O)c1ccccc1)c2ccccc2,non-mutagenic
+56-75-7,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+](=O)[O-],non-mutagenic
+528-53-0,Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O)c3,non-mutagenic
+202345-21-9,Cc1cc2c3ccccc3[nH]c2nc1NO,mutagenic
+NOCAS_M162,O=C(OC[C@H]1CO1)c2cccc(c2)C(=O)OC[C@H]3CO3,mutagenic
+68268-00-8,CN(C(=O)CCCCl)c1snc2ccccc12,non-mutagenic
+63785-42-2,OS(=O)(=O)Oc1cccc2c3ccc4cccc5ccc(cc12)c3c45,non-mutagenic
+49562-28-9,CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2,non-mutagenic
+634-66-2,Clc1ccc(Cl)c(Cl)c1Cl,non-mutagenic
+98105-99-8,OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCNCC4)c(F)cc3C1=O,non-mutagenic
+298-02-2,CCOP(=S)(OCC)SCSCC,non-mutagenic
+107-70-0,COC(C)(C)CC(=O)C,non-mutagenic
+128350-00-5,CC(\C=C(/C#N)\c1ccc(Cl)c(Cl)c1)C(C(C#N)c2ccc(Cl)c(Cl)c2)c3ccccc3,mutagenic
+84-15-1,c1ccc(cc1)c2ccccc2c3ccccc3,non-mutagenic
+50-45-3,OC(=O)c1cccc(Cl)c1Cl,non-mutagenic
+140-53-4,Clc1ccc(CC#N)cc1,non-mutagenic
+548-62-9,CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C,non-mutagenic
+5802-60-8,NN(Cc1ccccc1)Cc2ccccc2,non-mutagenic
+106532-64-3,CC(C)C(=O)\N=C\1/SN(C(=O)C(C)C)c2ccc(cc12)[N+](=O)[O-],mutagenic
+611-09-6,[O-][N+](=O)c1ccc2NC(=O)C(=O)c2c1,mutagenic
+59-49-4,Oc1oc2ccccc2n1,non-mutagenic
+2358-84-1,CC(=C)C(=O)OCCOCCOC(=O)C(=C)C,non-mutagenic
+98025-31-1,NC(CSC(=C(Cl)Cl)Cl)C(=O)O,mutagenic
+120812-51-3,[O-][N+](=O)c1ccc2c3CCCCc3c4c(ccc5ccc1c2c45)[N+](=O)[O-],mutagenic
+86-88-4,NC(=S)Nc1cccc2ccccc12,mutagenic
+20562-02-1,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]8O)[C@@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)N2C1,non-mutagenic
+26049-69-4,CN(C)Nc1nc(cs1)c2oc(cc2)[N+](=O)[O-],mutagenic
+872-05-9,CCCCCCCCC=C,non-mutagenic
+58658-11-0,Nc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,mutagenic
+74-11-3,OC(=O)c1ccc(Cl)cc1,non-mutagenic
+84174-20-9,COc1ccc(CN(C)N=O)cc1,non-mutagenic
+536-33-4,CCc1cc(ccn1)C(=S)N,non-mutagenic
+1528-74-1,[O-][N+](=O)c1ccc(cc1)c2ccc(cc2)[N+](=O)[O-],mutagenic
+508-71-4,CC1(CCC2(C)C(C1)C(=O)CC3C4(C)CCCC23OC4=O)C=C,non-mutagenic
+NOCAS_M261,Cl[C@@H](Br)C#N,mutagenic
+97055-37-3,OC(=O)C(=C(C(Cl)Cl)C(Cl)Cl)Cl,mutagenic
+78967-07-4,COc1ccc(cc1)c2noc(CC(=O)O)c2c3ccc(OC)cc3,non-mutagenic
+NOCAS_M195,[O-][N+](=O)c1ccc2[C@H]3O[C@H]3c4cccc5ccc1c2c45,mutagenic
+58071-32-2,C[C@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCNCCCNC(=N)CC7CCC(Cl)CC7,mutagenic
+NOCAS_M143,Cc1c2[C@H]3N[C@H]3c4ccccc4c2cc5ccccc15,mutagenic
+1072-52-2,OCCN1CC1,mutagenic
+5307-14-2,Nc1ccc(N)c(c1)[N+](=O)[O-],mutagenic
+75-69-4,FC(Cl)(Cl)Cl,non-mutagenic
+7661-55-4,Cc1cccc2ncccc12,mutagenic
+145569-98-8,COC(=O)\C(=C/CO)\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C(=O)C12OC1C(O)(CCO)NC2=O,mutagenic
+NOCAS_M241,C(Oc1ccccc1)[C@H]2CO2,mutagenic
+72917-35-2,Cc1cc(c(C)c2c3cc(O)ccc3[nH]c12)[N+](=O)[O-],mutagenic
+100-74-3,CCN1CCOCC1,mutagenic
+126983-61-7,COC1=CC(=O)c2c(nc(C)c3c4c[nH]ccc4nc23)C1=O,mutagenic
+85-41-6,O=C1NC(=O)c2ccccc12,non-mutagenic
+13855-74-8,OCNC(=O)c1ccc(Cl)cc1,non-mutagenic
+145627-69-6,Cc1cc2CCCc2c3ccc4C(O)C(O)C=Cc4c13,mutagenic
+NOCAS_M12,C[C@H](COc1ccccc1)N(CCCl)Cc2ccccc2,mutagenic
+69231-25-0,COC(=O)C1=C(C(C)OC1=O)c2ccccc2,non-mutagenic
+75-88-7,FC(F)(F)CCl,non-mutagenic
+135-68-2,Nc1ccc(cc1)c2ccc(Cl)cc2,mutagenic
+42978-43-8,CC(=O)OCc1c2ccccc2c3ccc4cccc5ccc1c3c45,mutagenic
+80-70-6,CN(C)C(=N)N(C)C,non-mutagenic
+3682-19-7,[O-][N+](=O)c1ccc2C(=O)NNC(=O)c2c1,mutagenic
+129-09-9,O=C1c2ccc3nc(sc3c2C(=O)c4ccc5nc(sc5c14)c6ccccc6)c7ccccc7,non-mutagenic
+37841-91-1,CC1(C)CC2C=C(C=O)C3(CC3(C)C2C1)C=O,mutagenic
+85-86-9,Oc1ccc2ccccc2c1N=Nc3ccc(cc3)N=Nc4ccccc4,mutagenic
+951-78-0,OCC1OC(CC1O)N2C=CC(=O)NC2=O,non-mutagenic
+104535-30-0,Nc1cc(CCO)c(N)c(c1)[N+](=O)[O-],mutagenic
+527-85-5,Cc1ccccc1C(=O)N,non-mutagenic
+17987-99-4,OC(=O)c1c[n+]([O-])c2ccccc2[n+]1[O-],mutagenic
+142438-65-1,COC(=O)C1=C(C)C(OC1=O)C(C)C,mutagenic
+123-42-2,CC(=O)CC(C)(C)O,non-mutagenic
+3577-63-7,Nc1ccc(cc1C(=O)O)S(=O)(=O)O,non-mutagenic
+95741-56-3,Cc1c2c3cccc4cccc(c2c(C)c5ccccc15)c34,mutagenic
+1397-89-3,C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([C@@H](C[C@@H](O[C@H]3O[C@H](C)[C@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@H]1C)O2)C(=O)O,non-mutagenic
+952-97-6,[O-][N+](=O)c1ccc(Sc2ccccc2)cc1,mutagenic
+35572-78-2,Cc1c(N)cc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+2431-50-7,ClCC(Cl)C(=C)Cl,mutagenic
+614-95-9,CCOC(=O)N(CC)N=O,mutagenic
+55706-57-5,Cc1cc(C(=O)O)c2ncccc2c1,non-mutagenic
+2598-99-4,CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,non-mutagenic
+102-71-6,OCCN(CCO)CCO,non-mutagenic
+1330-78-5,Cc1ccc(O)cc1O[P@](=O)(Oc2ccc(O)cc2C)Oc3c(C)cccc3O,non-mutagenic
+79-15-2,NC(=O)CBr,non-mutagenic
+130040-14-1,CC(=O)N(O)c1ccc(Sc2ccccc2)cc1,mutagenic
+118-52-5,CC1(C)N(Cl)C(=O)N(Cl)C1=O,non-mutagenic
+69655-05-6,OC[C@H]1CC[C@H](O1)n2cnc3c(O)ncnc23,mutagenic
+142382-11-4,OC(=O)c1ccc(\C=C\C(=O)CCC#N)cc1,non-mutagenic
+30835-65-5,Cc1cc2ccccc2c3ccc4C(=O)CCc4c13,mutagenic
+618-46-2,ClC(=O)c1cccc(Cl)c1,mutagenic
+127045-41-4,CC1COc2c3N1C=C(C(=O)O)C(=O)c3cc(F)c2C4(N)CC4,non-mutagenic
+4655-34-9,CC(C)OC(=O)C(=C)C,non-mutagenic
+89-86-1,OC(=O)c1ccc(O)cc1O,non-mutagenic
+371-40-4,Nc1ccc(F)cc1,mutagenic
+111-15-9,CCOCCOC(=O)C,mutagenic
+2322-45-4,CC(C)(Br)C(=O)Nc1ccccc1,non-mutagenic
+79642-25-4,Nn1c2ccccc2c3cnccc13,mutagenic
+185-72-8,C1CC2(CCO1)CO2,mutagenic
+52253-69-7,Nc1nc(cs1)c2ccccc2,mutagenic
+111712-50-6,CC(Br)C(Br)CCl,mutagenic
+6452-71-7,CC(C)NCC(O)COc1ccccc1OCC=C,non-mutagenic
+486-66-8,Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O,non-mutagenic
+79-34-5,ClC(Cl)C(Cl)Cl,non-mutagenic
+37878-54-9,CCCOc1ccc(N)cc1N,mutagenic
+88-72-2,Cc1ccccc1[N+](=O)[O-],non-mutagenic
+106-47-8,Nc1ccc(Cl)cc1,mutagenic
+91-84-9,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,non-mutagenic
+98601-01-5,Cc1cc2ccccc2c3cc4C(O)C(O)C=Cc4cc13,mutagenic
+546-88-3,CC(=O)NO,mutagenic
+5447-11-0,CSCCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O,non-mutagenic
+27208-37-3,C1=Cc2cc3cccc4ccc5ccc1c2c5c34,mutagenic
+20643-71-4,COc1c2ccoc2nc3cc(O)ccc13,non-mutagenic
+7297-53-2,[O-][N+](=O)c1ccc(\C=C\c2cccc(Cl)c2)cc1,mutagenic
+2373-51-5,CSCCl,mutagenic
+3717-88-2,CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4,non-mutagenic
+61702-44-1,Nc1ccc(NOS(=O)(=O)O)cc1Cl,mutagenic
+43192-07-0,Cc1ccc(NO)cc1C,mutagenic
+16664-45-2,Cc1cc(C)c2ccc3ccccc3c2c1,mutagenic
+149573-80-8,ONC(=O)Cc1cn(cn1)N=O,mutagenic
+1187-42-4,N\C(=C(\N)/C#N)\C#N,non-mutagenic
+299-75-2,CS(=O)(=O)OC[C@@H](O)[C@H](O)COS(=O)(=O)C,mutagenic
+104-98-3,OC(=O)\C=C\c1c[nH]cn1,non-mutagenic
+59-14-3,OCC1OC(CC1O)N2C=C(Br)C(=O)NC2=O,non-mutagenic
+134514-27-5,Nc1cc(c(N)cc1F)[N+](=O)[O-],mutagenic
+82389-38-6,CC(=O)Nc1ccc(cc1)C(=O)[C@@H]2O[C@H]2c3ccccc3,mutagenic
+91-17-8,C1CC[C@@H]2CCCC[C@H]2C1,non-mutagenic
+3351-32-4,Cc1ccc2c(ccc3c4ccccc4ccc23)c1,mutagenic
+150446-01-8,Cc1c(\C=N\OCc2ccc(Cl)cc2Cl)c3cc(ccc3n1Cc4ccc(Cl)cc4)[N+](=O)[O-],non-mutagenic
+215245-16-2,CCN(CCC#N)c1cc(NC(=O)C)c(cc1OC)n2nc3c(Br)cc(N)c(Cl)c3n2,mutagenic
+97483-08-4,COP(=O)(OC)Oc1c(Cl)cc(C)cc1Cl,non-mutagenic
+527-62-8,Nc1cc(Cl)cc(Cl)c1O,non-mutagenic
+96383-86-7,O[C@@H]1C=Cc2c(ccc3c2ccc4ccc(O)cc34)[C@H]1O,mutagenic
+22603-58-3,Cc1c(cc(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+86334-95-4,OC1CCC(O)(CN(CC(=O)O)N=O)C(O)C1O,non-mutagenic
+162022-92-6,Clc1nncc2cnccc12,non-mutagenic
+52101-39-0,COC(=O)c1oc(c(c2ccccc2)c1c3ccccc3)[N+](=O)[O-],mutagenic
+610-49-1,Nc1cccc2cc3ccccc3cc12,mutagenic
+1187-84-4,CSCC(N)C(=O)O,non-mutagenic
+5522-43-0,[O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34,mutagenic
+NOCAS_M428,C[C@@H](O)C(=O)C,non-mutagenic
+512-04-9,CC1CCC2(OC1)OC3CC4C5CC=C6CC(O)CCC6(C)C5CCC4(C)C3C2C,non-mutagenic
+121-91-5,OC(=O)c1cccc(c1)C(=O)O,non-mutagenic
+68140-48-7,CC(C)C1C(C)C(C)(C)c2cc(C)c(cc12)C(=O)C,non-mutagenic
+74-31-7,N(c1ccccc1)c2ccc(Nc3ccccc3)cc2,mutagenic
+524-89-0,COc1c2ccoc2nc3cc4OCOc4cc13,mutagenic
+202-03-9,C1=Cc2c3ccccc3cc4cccc1c24,mutagenic
+155164-65-1,CCCCC(=O)N1N=CC(=C(Cl)C1=O)Cl,non-mutagenic
+830-07-9,[O-][N+](=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+106532-66-5,CCCCC(=O)\N=C\1/SN(C(=O)CCCC)c2ccc(cc12)[N+](=O)[O-],mutagenic
+5307-00-6,COc1cc(N)c(C)cc1N,non-mutagenic
+36791-04-5,NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,non-mutagenic
+537-92-8,CC(=O)Nc1cccc(C)c1,non-mutagenic
+162022-90-4,COc1nncc2cnccc12,non-mutagenic
+700-00-5,Cn1cnc2c(N)ncnc12,mutagenic
+161697-04-7,CN(C)c1ccc2nc(C)c(C)nc2c1C,mutagenic
+76113-31-0,[O-][N+](=O)c1cc2c3ccccc3sc2c4ccccc14,mutagenic
+119613-69-3,CCCc1cc2ccccc2c3ccc4C(O)C(O)C5OC5c4c13,non-mutagenic
+15121-84-3,OCCc1ccccc1[N+](=O)[O-],mutagenic
+6138-79-0,Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3ccccn3,non-mutagenic
+98447-35-9,CC(C)C(=O)Nc1snc2cc(Cl)ccc12,non-mutagenic
+NOCAS_M118,C[C@H]1CN1,mutagenic
+611-36-9,Oc1ccnc2ccccc12,non-mutagenic
+92072-10-1,[O-][N+](=O)c1ccc2c3c1cccc3c4cccc5ccc(c2c45)[N+](=O)[O-],mutagenic
+89021-88-5,N[C@@H](CCC(=O)N[C@@H](CS\C(=C(\Cl)/C(=C(Cl)Cl)Cl)\Cl)C(=O)NCC(=O)O)C(=O)O,mutagenic
+121-61-9,CC(=O)Nc1ccc(cc1)S(=O)(=O)N,non-mutagenic
+67019-32-3,CC(=O)Nc1snc2c(Cl)cc(Cl)cc12,non-mutagenic
+110408-52-1,Oc1cccc2ccc3[nH]c4ccc5ccccc5c4c3c12,non-mutagenic
+67-97-0,CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2\C(=C/C=C/3\C(CC[C@@H](C3)O)=C)\CCC[C@@]12C,non-mutagenic
+629-14-1,CCOCCOCC,mutagenic
+37962-27-9,[O-][N+](=O)c1oc(\C=C\C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-])cc1,mutagenic
+128946-65-6,CCCCCC(O)\C=C\C=O,non-mutagenic
+2784-94-3,CNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,mutagenic
+38246-95-6,CCOc1ccc(NO)cc1,mutagenic
+129927-33-9,CCN(CC)CC#CC(C)(C)OC(=O)C(O)(C1CCCCC1)c2ccccc2,non-mutagenic
+464-49-3,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2,non-mutagenic
+NOCAS_M124,O=C(OC[C@H]1CO1)[C@H]2CCCC[C@@H]2C(=O)OC[C@H]3CO3,mutagenic
+82-86-0,O=C1C(=O)c2cccc3cccc1c23,mutagenic
+487-99-0,CC(C)C(O)(C(C)O)C(=O)OCC1CCN2CCCC12,non-mutagenic
+260-94-6,c1ccc2nc3ccccc3cc2c1,mutagenic
+56183-24-5,OC1C(O)c2c(ccc3ccccc23)c4ccccc14,non-mutagenic
+106532-62-1,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)CCCl)\c2c1)C(=O)CCCl,mutagenic
+21802-46-0,Nc1ncnc2c1ncn2C(c3ccccc3)(c4ccccc4)c5ccccc5,mutagenic
+1214-32-0,Nc1ccc2c(Cc3cc(ccc23)[N+](=O)[O-])c1,mutagenic
+98897-14-4,OCNc1ncnc2c1ncn2C3OC(CO)C(O)C3O,mutagenic
+61-76-7,CNC[C@@H](O)c1cccc(O)c1,non-mutagenic
+124076-67-1,NC(CSC(F)(F)C(Cl)Cl)C(=O)O,non-mutagenic
+82-68-8,[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,non-mutagenic
+6232-91-3,COc1ccc2[nH]c(N)nc2c1,non-mutagenic
+133830-97-4,CCC1C(=C(C)c2cc(O)ccc12)c3ccc(O)cc3,non-mutagenic
+92-93-3,[O-][N+](=O)c1ccc(cc1)c2ccccc2,mutagenic
+23445-00-3,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3C(=O)c4c(O)ccc(O)c4Oc3c1,mutagenic
+1146-04-9,CC1=C2C(O)C(C)(C)C=C2C(=O)C(C)(O)C13CC3,mutagenic
+106400-44-6,NC(CCS\C(=C\Cl)\Cl)C(=O)O,mutagenic
+75584-89-3,CCOC(=O)C[n+]1csc2ccccc12,non-mutagenic
+1163-05-9,[O-][n+]1c2ccc3ccccc3c2cc4c5ccccc5ccc14,non-mutagenic
+105-58-8,CCOC(=O)OCC,non-mutagenic
+153-98-0,NCCc1c[nH]c2ccc(O)cc12,non-mutagenic
+6533-68-2,CN1[C@@H]2C[C@@H](C[C@H]1[C@H]3O[C@@H]23)OC(=O)[C@@H](CO)c4ccccc4,non-mutagenic
+126222-34-2,CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CC3CCCCC3)C(O)C(O)C4CC4,non-mutagenic
+55557-00-1,O=NN1CCCN(CC1)N=O,mutagenic
+95050-14-9,[O-][N+](=O)c1cccc2c3cc4cccc5ccc6ccc(c12)c3c6c45,mutagenic
+4584-57-0,CN(C)c1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+114607-46-4,OC(=O)C(=O)Nc1cccc(c1)c2nn[nH]n2,non-mutagenic
+30517-66-9,Oc1cccc2Oc3c4C5CCOC5Oc4cc(O)c3C(=O)c12,non-mutagenic
+146795-28-0,COc1ccccc1NC(=O)c2csc(c2)[N+](=O)[O-],mutagenic
+202-33-5,C1=Cc2c3ccc4ccccc4c3cc5cccc1c25,mutagenic
+645-12-5,OC(=O)c1oc(cc1)[N+](=O)[O-],mutagenic
+NOCAS_M286,C1O[C@H]1c2ccccc2,mutagenic
+13365-37-2,CN(C)CCCNc1c2ccccc2nc3ccccc13,mutagenic
+1456-28-6,CC1CN(CC(C)O1)N=O,mutagenic
+29128-23-2,[O-][N+](=O)c1cc(c(c2ccccc2)c(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+1613-37-2,[O-][n+]1cccc2ccccc12,non-mutagenic
+19770-52-6,C1=Cc2c3ccccc3cc4cc5ccccc5c1c24,mutagenic
+76-14-2,FC(F)(Cl)C(F)(F)Cl,non-mutagenic
+13849-08-6,CC(C)(O)C1Cc2cc3C=CC(=O)Oc3cc2O1,mutagenic
+24245-99-6,[O-][N+](=O)c1ccc2nscc2c1,mutagenic
+120-40-1,CCCCCCCCCCCC(=O)N(CCO)CCO,non-mutagenic
+145241-75-4,Fc1cc(F)c2ncccc2c1,mutagenic
+101821-44-7,NC(=N)c1cc2ccc(Br)cc2[nH]1,non-mutagenic
+621-31-8,CCNc1cccc(O)c1,mutagenic
+5831-16-3,C[C@@H]1CCc2c1cc(C)c3c2ccc4ccccc34,mutagenic
+128753-88-8,COc1cccc2c1OC3(C)OOC23C,mutagenic
+6691-68-5,CN(C)CCCNc1c2ccccc2nc3c(cccc13)[N+](=O)[O-],mutagenic
+NOCAS_M99,CC[C@@]12O[C@]1(C(=O)OC)C(=O)N[C@]2(C)O,mutagenic
+77314-23-9,Cn1c(NO)nc2c3cccnc3ccc12,mutagenic
+59-31-4,Oc1ccc2ccccc2n1,non-mutagenic
+67199-66-0,Nc1ccc2N=C3N(Cc2c1)C(=O)c4ccccc34,mutagenic
+2835-98-5,Cc1ccc(N)c(O)c1,mutagenic
+73-24-5,Nc1[nH]cnc2ncnc12,mutagenic
+496-72-0,Cc1ccc(N)c(N)c1,mutagenic
+NOCAS_M234,O1[C@@H]2[C@H]1c3cc4c(ccc5ccccc45)cc3c6ccccc26,mutagenic
+1070-70-8,C=CC(=O)OCCCCOC(=O)C=C,non-mutagenic
+13154-57-9,CC(C)(C)OOC1(C)C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,non-mutagenic
+5208-87-7,O[C@H](C=C)c1ccc2OCOc2c1,non-mutagenic
+39013-93-9,CCN(CCCl)CCCNc1c2ccccc2nc3c1ccc4cccnc34,mutagenic
+112077-92-6,CC(=O)ON(C(=O)C)c1ccccc1C,non-mutagenic
+124-64-1,OCP(CO)(CO)CO,non-mutagenic
+20562-03-2,CC1CCC2C(C)C3C(CC4C5CC=C6CC(CCC6(C)C5CCC34C)OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(C)C(O)C(O)C9O)N2C1,non-mutagenic
+481-49-2,COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc7CCN(C)[C@@H](Cc8ccc(Oc1c2)cc8)c57)cc34,mutagenic
+462-60-2,NC(=O)NCC(=O)O,non-mutagenic
+109-83-1,CNCCO,non-mutagenic
+1709-39-3,CCN(CC)S(=O)(=O)c1ccc(N)cc1,non-mutagenic
+54484-91-2,CC[N+]([O-])(CC)CCn1nc2c3ccc(Cl)cc3Sc4c(CO)ccc1c24,mutagenic
+97-54-1,COc1cc(\C=C/C)ccc1O,non-mutagenic
+616-40-0,CCN(N)CC,non-mutagenic
+60262-87-5,OC1C(Oc2ccc3cc4ccc5cccc6ccc(c3c2)c4c56)OC(C(O)C1O)C(=O)O,non-mutagenic
+1633-83-6,O=S1(=O)CCCCO1,mutagenic
+57309-38-3,CC1(N(O)c2ccccc2/C/1=N\c3ccccc3)c4ccccc4,non-mutagenic
+112653-29-9,OCC(CO)N[C@@H]1C[C@](O)(CO)[C@H](O)[C@@H](O)[C@@H]1O,non-mutagenic
+120-78-5,S(Sc1nc2ccccc2s1)c3nc4ccccc4s3,mutagenic
+NOCAS_M120,C[C@H]1C[C@H](OC(=O)C)O[C@H](C)O1,mutagenic
+13088-34-1,ClC(=C1OC(=O)C=C1)Cl,mutagenic
+51-30-9,CC(C)NCC(O)c1ccc(O)c(O)c1,non-mutagenic
+17700-09-3,[O-][N+](=O)c1ccc(Cl)c(Cl)c1Cl,mutagenic
+29082-75-5,ClC(=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Cl,non-mutagenic
+67-21-0,CCSCC[C@H](N)C(=O)O,non-mutagenic
+36504-67-3,C1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H]6O[C@H]16,mutagenic
+97055-38-4,COC1OC(=O)C(=C1C(Cl)Cl)Cl,mutagenic
+65445-61-6,ClC1CCN(CC1)N=O,mutagenic
+118-96-7,Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+5667-20-9,ONc1[nH]cnc2ncnc12,mutagenic
+84-66-2,CCOC(=O)c1ccccc1C(=O)OCC,non-mutagenic
+116374-65-3,CN(C)CCCNc1c2ccccc2nc3c(Cl)ccc(c13)[N+](=O)[O-],mutagenic
+24496-65-9,c1ccc2c(c1)cc3ccc4cccc5ncc2c3c45,mutagenic
+3397-62-4,Nc1nc(N)nc(Cl)n1,non-mutagenic
+134-32-7,Nc1cccc2ccccc12,mutagenic
+15110-74-4,[O-][N+](=O)c1ccc2c(Cc3cccc(c23)[N+](=O)[O-])c1,mutagenic
+501-53-1,ClC(=O)OCc1ccccc1,non-mutagenic
+605-94-7,COC1=C(OC)C(=O)C(=CC1=O)C,non-mutagenic
+157996-59-3,Nc1c2ccccc2nc3ccc(Br)cc13,mutagenic
+72-33-3,COc1ccc2C3CCC4(C)C(CCC4(O)C#C)C3CCc2c1,non-mutagenic
+13177-29-2,[O-][N+](=O)c1cc2c3ccccc3c4cccc(c1)c24,mutagenic
+29916-56-1,[O-][N+](=O)C1CCCC1,mutagenic
+483-65-8,CC(C)c1ccc2c(ccc3c(C)cccc23)c1,non-mutagenic
+81424-67-1,CNC(=O)ON(C(=O)C)C(=O)NC,mutagenic
+434-13-9,C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,non-mutagenic
+66-75-1,Oc1ncc(N(CCCl)CCCl)c(O)n1,mutagenic
+112-70-9,CCCCCCCCCCCCCO,non-mutagenic
+162022-89-1,NNc1nncc2ccncc12,mutagenic
+102-13-6,CC(C)COC(=O)Cc1ccccc1,non-mutagenic
+108171-26-2,CCCCCCCCCCCl,non-mutagenic
+14191-22-1,[O-][N+](=O)c1ccc2c(c1)[nH]c3ccccc23,mutagenic
+26741-53-7,CC(C)(C)c1ccc(OP2OCC3(COP(Oc4ccc(cc4C(C)(C)C)C(C)(C)C)OC3)CO2)c(c1)C(C)(C)C,non-mutagenic
+15386-58-0,Clc1ccc(cc1Cl)N2C(=O)CCC2=O,non-mutagenic
+75-36-5,CC(=O)Cl,non-mutagenic
+2402-77-9,Clc1cccnc1Cl,mutagenic
+33229-34-4,OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,mutagenic
+518-82-1,Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1,mutagenic
+523-66-0,COc1ccc2c(OC)c3ccoc3nc2c1,mutagenic
+22608-53-3,COP(=O)(SC)SC,non-mutagenic
+111-77-3,COCCOCCO,non-mutagenic
+771-97-1,Nc1cc2ccccc2cc1N,mutagenic
+56257-59-1,Oc1ccc2c3C(C4OC4C(=O)c13)C5(O)CCC(=O)c6c(O)ccc2c56,mutagenic
+77-81-6,CCOP(=O)(C#N)N(C)C,non-mutagenic
+345667-02-9,CC(C)(C)c1ccc(cc1)c2ccc(NO)cc2,mutagenic
+115-86-6,O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3,non-mutagenic
+NOCAS_M201,OC[C@H]1CO1,mutagenic
+610-15-1,NC(=O)c1ccccc1[N+](=O)[O-],mutagenic
+57011-48-0,OC(CN=N#N)CN=N#N,mutagenic
+194590-84-6,COCCN(CCOC)c1cc(NC(=O)C)c(cc1OC)n2nc3c(Br)cc(N)c(Cl)c3n2,mutagenic
+159092-84-9,[O-][N+](=O)c1ccc2cc(c3ccc(cc3c2c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+939-99-1,FC(F)(F)c1ccc(CCl)cc1,non-mutagenic
+70-30-4,Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl,non-mutagenic
+28622-66-4,OC1C=Cc2c(ccc3ccccc23)C1O,mutagenic
+20268-52-4,Clc1c2ccccc2cc3c1ccc4ccccc34,mutagenic
+14064-58-5,COc1cccc(\C=C\c2ccc(cc2)[N+](=O)[O-])c1,mutagenic
+128349-98-4,CC(\C=C(\C#N)/c1ccc(Br)cc1)C(C(C#N)c2ccc(Br)cc2)c3ccccc3,non-mutagenic
+5709-68-2,Cn1c(nc2ccccc12)[N+](=O)[O-],mutagenic
+NOCAS_M283,BrC[C@H]1CO1,mutagenic
+68268-12-2,CCN(C(=O)CCCCl)c1snc2ccccc12,non-mutagenic
+98499-59-3,CSCNc1ccccc1,mutagenic
+134998-77-9,[O-][N+](=O)c1cc2cccc3c4ccccc4c5cccc1c5c23,mutagenic
+627-11-2,ClCCOC(=O)Cl,non-mutagenic
+67019-22-1,CC(C)C(=O)Nc1snc2ccccc12,non-mutagenic
+77376-01-3,CC(=O)OCc1ccccc1[N+](=O)[O-],non-mutagenic
+7227-91-0,CN(C)N=Nc1ccccc1,mutagenic
+2578-75-8,CC(=O)Nc1nnc(s1)c2oc(cc2)[N+](=O)[O-],mutagenic
+82389-34-2,O=C(C1OC1c2ccc(cc2)c3ccccc3)c4ccccc4,non-mutagenic
+6428-94-0,Oc1ccc(N=Nc2ccc(cc2)[N+](=O)[O-])c(O)c1,non-mutagenic
+38848-76-9,CCCCCCCCCCCCCC(=O)[N-][N+](C)(C)CC(C)O,non-mutagenic
+115664-51-2,Oc1ccc2ccc3ccc(c4c5ccccc5c1c2c34)[N+](=O)[O-],mutagenic
+55520-40-6,NC(Cc1ccc(O)cc1)C(=O)O,non-mutagenic
+77109-49-0,COC(=O)C(CSCCBr)NC(=O)C,mutagenic
+135-73-9,BrCC(=O)c1ccc(cc1)c2ccccc2,mutagenic
+19213-10-6,CC(=O)CC(=O)Nc1ccc(O)cc1,non-mutagenic
+86854-03-7,O=C1c2ccccc2c3ccc4ccc5ccccc5c4c13,non-mutagenic
+79748-81-5,COC(=O)\C(=C\C)\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C(=O)[C@@]12O[C@@H]1[C@](O)(CCO)NC2=O,mutagenic
+123098-37-3,CC(=O)N1CNC(=O)N(C(=O)C)C1=O,non-mutagenic
+61477-94-9,CC1CCCC(C)N1CCCC(O)(c2ccccc2)c3ccccn3,non-mutagenic
+54567-09-8,OCCN(CCO)c1ccc(cc1)N=Nc2ccc(cc2C#N)[N+](=O)[O-],mutagenic
+1088-11-5,Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1,non-mutagenic
+13360-61-7,CCCCCCCCCCCCCC=C,non-mutagenic
+90745-27-0,Cc1cccc2cccc(c12)[N+](=O)[O-],mutagenic
+142-46-1,NC(=S)NNC(=S)N,non-mutagenic
+6530-27-4,ONc1ccc(cc1)N=Nc2ccccc2,mutagenic
+NOCAS_M259,CC(C)(C)CCCCCC(=O)OC[C@H]1CO1,mutagenic
+134-58-7,Nc1nc(O)c2[nH]nnc2n1,non-mutagenic
+59405-72-0,CCCCOc1ccc(cn1)N=Nc2ccc(cc2)N(CC)CC,mutagenic
+98447-34-8,CCCC(=O)Nc1snc2cc(Cl)ccc12,non-mutagenic
+115314-17-5,[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]2CO2,mutagenic
+7300-59-6,NC(CCC(=O)Nc1ccc(cc1)[N+](=O)[O-])C(=O)O,non-mutagenic
+478-43-3,OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1,mutagenic
+110-54-3,CCCCCC,non-mutagenic
+58718-48-2,[O-][N+](=O)c1cccc2nc3cccc(c3nc12)[N+](=O)[O-],mutagenic
+103393-72-2,ClCc1ccc2c3cccc4cccc(c2c1)c34,mutagenic
+598-38-9,OCC(Cl)Cl,mutagenic
+159714-86-0,CCc1c2C3NC3c4ccccc4c2cc5ccccc15,mutagenic
+92-31-9,CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1,mutagenic
+108529-37-9,CC(=O)Nc1nc2c3cccnc3ccc2n1C,mutagenic
+78-59-1,CC1=CC(=O)CC(C)(C)C1,non-mutagenic
+6382-01-0,N[C@@H](CCC(=O)O)C(=O)O,non-mutagenic
+22089-22-1,ClCCN(CCCl)P1(=O)OCCCN1CCCl,mutagenic
+18234-46-3,CC(=O)OCc1cocc2c(C=O)ccc12,mutagenic
+111712-51-7,CC(C)(Br)C(Br)CCl,non-mutagenic
+32959-60-7,Cc1ccccc1c2oc3ccccc3n2,non-mutagenic
+52-28-8,COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@H]5Oc1c2[C@]45CCN3C,non-mutagenic
+937-40-6,CN(Cc1ccccc1)N=O,mutagenic
+NOCAS_M173,[O-][N+](=O)c1ccc2ccc3cccc4[C@H]5O[C@H]5c1c2c34,mutagenic
+42794-87-6,Nc1c(F)cc(cc1F)c2cc(F)c(N)c(F)c2,mutagenic
+85-82-5,Cc1cc(C)cc(c1)N=Nc2c(O)ccc3ccccc23,non-mutagenic
+77191-36-7,Cc1cccc(C)c1NC(=O)CN2CCCC2=O,non-mutagenic
+NOCAS_M381,CC(=CCC[C@@](C)(O)C=C)C,non-mutagenic
+91575-28-9,CC(=O)Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,mutagenic
+2221-41-2,COc1ccc2nc3occc3c(OC)c2c1,mutagenic
+22008-60-2,CSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O,non-mutagenic
+53-70-3,c1ccc2c(c1)ccc3cc4c(ccc5ccccc45)cc23,mutagenic
+105708-79-0,CC(=O)OCc1ccc2ccc3cccc4ccc1c2c34,mutagenic
+113163-23-8,C1Cc2c(ccc3cccnc23)C4OC14,non-mutagenic
+151-50-8,[C-]#N,non-mutagenic
+83-66-9,COc1c(c(C)c(cc1C(C)(C)C)[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+6473-13-8,Nc1ccc(N=Nc2ccc3cc(c(N=Nc4ccc(Nc5ccc(cc5S(=O)(=O)O)N=Nc6c(O)c7cc(ccc7cc6S(=O)(=O)O)N=Nc8ccc(N)cc8N)cc4)c(O)c3c2)S(=O)(=O)O)c(N)c1,mutagenic
+101126-65-2,[O-][N+](=O)c1c(Cl)c(Cl)c2Oc3c(Cl)c(Cl)ccc3Oc2c1Cl,mutagenic
+32534-81-9,Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1,non-mutagenic
+612-22-6,CCc1ccccc1[N+](=O)[O-],non-mutagenic
+2912-62-1,ClC(C(=O)Cl)c1ccccc1,mutagenic
+1197-55-3,Nc1ccc(CC(=O)O)cc1,mutagenic
+13889-92-4,CCCSC(=O)Cl,mutagenic
+4245-76-5,CNC(=N)N[N+](=O)[O-],mutagenic
+1934-20-9,Oc1ccc2cc(ccc2c1N=Nc3ccccc3)S(=O)(=O)O,non-mutagenic
+24279-91-2,COC(COC(=O)N)C1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)C,mutagenic
+128753-95-7,COCC12OOC1(C)c3ccccc3O2,mutagenic
+126420-93-7,Brc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,mutagenic
+110-88-3,C1OCOCO1,non-mutagenic
+7085-55-4,CC1OC(OCC2OC(OC3=C(Oc4cc(OCCO)cc(O)c4C3=O)c5ccc(OCCO)c(OCCO)c5)C(O)C(O)C2O)C(O)C(O)C1O,non-mutagenic
+63018-94-0,Cc1ccc2c(C)c3ccccc3c(C)c2c1,mutagenic
+14346-19-1,Nc1snc2ccc(cc12)[N+](=O)[O-],mutagenic
+81407-76-3,C\C=C\C1=CC(=O)C23CC2C(C)(C)OC3(O)C1=O,mutagenic
+NOCAS_M470,FC(F)(F)[C@H](Cl)Br,non-mutagenic
+112-24-3,NCCNCCNCCN,mutagenic
+60-11-7,CN(C)c1ccc(cc1)N=Nc2ccccc2,mutagenic
+5786-21-0,CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24,non-mutagenic
+NOCAS_M288,C=CCCCC[C@H]1CO1,mutagenic
+109-76-2,NCCCN,non-mutagenic
+62690-96-4,C1CC=C2C(C1)CCc3ccccc23,mutagenic
+616-72-8,Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+612-12-4,ClCc1ccccc1CCl,non-mutagenic
+111380-10-0,Cn1cnc(c1c2ccccc2)[N+](=O)[O-],non-mutagenic
+4612-63-9,Cc1cc2Cc3ccccc3c2cc1C,non-mutagenic
+2508-20-5,O=Nc1ccc2c(Cc3ccccc23)c1,mutagenic
+4947-27-7,Cc1ccc2C(=O)c3ccccc3C(=O)c2c1Nc4ccccc4,mutagenic
+101-80-4,Nc1ccc(Oc2ccc(N)cc2)cc1,mutagenic
+81-25-4,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,mutagenic
+13107-39-6,Cc1ccc(cc1)[C@@H]2CO2,mutagenic
+81-63-0,Oc1c2C(=N)CCC(=N)c2c(O)c3ccccc13,mutagenic
+6385-62-2,C1C[n+]2ccccc2c3cccc[n+]13,non-mutagenic
+59-67-6,OC(=O)c1cccnc1,non-mutagenic
+2303-16-4,CC(C)N(C(C)C)C(=O)SC\C(=C\Cl)\Cl,mutagenic
+37571-88-3,OC1C(O)c2cc3ccccc3c4ccc5cccc1c5c24,mutagenic
+115453-71-9,NC(CS\C=C\Cl)C(=O)O,mutagenic
+37574-48-4,Oc1cc2cc3ccccc3c4ccc5cccc1c5c24,mutagenic
+1445-69-8,O=C1NNC(=O)c2ccccc12,non-mutagenic
+17024-18-9,[O-][N+](=O)c1ccc2c(ccc3ccccc23)c1,mutagenic
+548-42-5,CN1CC(=C[C@@H]2[C@H]1Cc3c[nH]c4cccc2c34)C,mutagenic
+99520-58-8,Oc1ccc2c3ccc4ccc5cccc6cc(c2c1)c3c4c56,mutagenic
+51868-46-3,COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CC=C)CC=C,mutagenic
+92-84-2,N1c2ccccc2Sc3ccccc13,non-mutagenic
+193-54-4,C1=Cc2ccc3c4ccccc4c5ccc1c2c35,mutagenic
+53693-66-6,CCN(CC)c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)N(CC)CC,mutagenic
+224-42-0,c1ccc2c(c1)ccc3nc4ccc5ccccc5c4cc23,mutagenic
+586-78-7,[O-][N+](=O)c1ccc(Br)cc1,mutagenic
+107-06-2,ClCCCl,mutagenic
+17070-45-0,COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1,mutagenic
+43218-55-9,CCN(CC)CCn1nc2ccc(C)c3c4ccc(Cl)cc4Sc1c23,mutagenic
+86640-16-6,COc1cc2nc3ccccc3c(O)c2cc1OC,mutagenic
+215226-71-4,C\C(=C(\Cl)/C(=O)O)\C=O,mutagenic
+103-76-4,OCCN1CCNCC1,non-mutagenic
+316-14-3,Cc1cc2ccccc2c3cc4ccccc4cc13,mutagenic
+52748-34-2,O=CC1C=COC=C1,non-mutagenic
+758-17-8,CN(N)C=O,non-mutagenic
+619-80-7,NC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+107-92-6,CCCC(=O)O,non-mutagenic
+68-26-8,C\C(=C\CO)\C=C/C=C(/C)\C=C/C1=C(C)CCCC1(C)C,mutagenic
+2611-82-7,Oc1ccc2cc(cc(c2c1N=Nc3ccc(c4ccccc34)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+61166-04-9,Cn1c2ccccc2c3cc(N)ccc13,mutagenic
+123-77-3,NC(=O)N=NC(=O)N,mutagenic
+594-72-9,CC(Cl)(Cl)[N+](=O)[O-],mutagenic
+1955-45-9,CC1(C)COC1=O,mutagenic
+59-30-3,Nc1nc(O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2n1,non-mutagenic
+97-02-9,Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+112-57-2,NCCNCCNCCNCCN,mutagenic
+97284-34-9,Oc1ncc2ccc3cccc4ccc1c2c34,non-mutagenic
+4648-33-3,COc1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+131862-21-0,CN(C)CCNC(=O)c1cccn2cc(nc12)c3ccccc3,mutagenic
+72273-04-2,C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)OC(=O)COc5ccc(cc5)N(CCCl)CCCl)[C@@H]1CCC(=O)N2,mutagenic
+81-07-2,O=C1NS(=O)(=O)c2ccccc12,non-mutagenic
+4426-50-0,C[C@H]1CCOS(=O)(=O)O1,mutagenic
+146795-38-2,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccc(Cl)cc2,mutagenic
+NOCAS_M491,CCCC[C@@H](CC)COC(=O)CCCCC(=O)OC[C@H](CC)CCCC,non-mutagenic
+51576-10-4,CC(=O)OC12CCC3[C@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=C)C2,non-mutagenic
+613-65-0,CN(C)c1ccc(cc1)N=Nc2ccc3ccccc3c2,mutagenic
+3031-73-0,COO,mutagenic
+NOCAS_M317,N[C@@H](CSCc1ccccc1)C(=O)O,non-mutagenic
+9006-42-2,SC(=N\C=C\N=C(S)S)S,non-mutagenic
+88266-67-5,C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCN(C)CCC(N(C)c7ccc(OCc8ccccc8)c(OCc9ccccc9)c7)N(C)c%10ccc(OCc%11ccccc%11)c(OCc%12ccccc%12)c%10,mutagenic
+24325-70-0,Cc1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+59820-43-8,OCCN(CCO)c1ccc(cc1O)[N+](=O)[O-],mutagenic
+69657-88-1,CN(C)c1ccc(N(C)C)c2C(=O)c3c(O)ccc(O)c3C(=O)c12,mutagenic
+138805-31-9,CC(=O)Nc1cc(ccc1C)N=Nc2ccc(C)c(NC(=O)C)c2,non-mutagenic
+115781-41-4,Cn1c(NS(=O)(=O)O)nc2c3nc(CO)cnc3ccc12,non-mutagenic
+16423-19-1,CC1CCCC2(C)CCCCC12O,non-mutagenic
+6041-94-7,Oc1c(cc2ccccc2c1N=Nc3cc(Cl)ccc3Cl)C(=O)Nc4ccccc4,mutagenic
+23045-12-7,Cc1ccc2nc3ccccc3c(N)c2c1,mutagenic
+146177-63-1,Cn1c(N)nc2c1ccc3nc(c4ccccc4)c(nc23)c5ccccc5,non-mutagenic
+76-38-0,COC(F)(F)C(Cl)Cl,non-mutagenic
+97931-39-0,[O-][N+](=O)c1c2CCc3cccc4ccc(c5ccccc15)c2c34,mutagenic
+298-12-4,OC(=O)C=O,mutagenic
+14861-17-7,Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1,mutagenic
+1338-23-4,CC(=O)CCOOCCC(=O)C,non-mutagenic
+519-73-3,c1ccc(cc1)C(c2ccccc2)c3ccccc3,non-mutagenic
+4097-22-7,Nc1ncnc2c1ncn2[C@@H]3CC[C@H](CO)O3,mutagenic
+72782-13-9,CN(Cc1ccc(cc1)C(=O)O)N=O,non-mutagenic
+18810-04-3,NC(CCCCNCC(N)C(=O)O)C(=O)O,non-mutagenic
+96910-71-3,CC1(C)CC2C3(C)CC3(C=O)C(=CC2(O)C1)C=O,mutagenic
+90-13-1,Clc1cccc2ccccc12,mutagenic
+366-70-1,CNNCc1ccc(cc1)C(=O)NC(C)C,non-mutagenic
+59702-31-7,CCN1CCNC(=O)C1=O,non-mutagenic
+86-57-7,[O-][N+](=O)c1cccc2ccccc12,mutagenic
+555-68-0,OC(=O)\C=C\c1cccc(c1)[N+](=O)[O-],mutagenic
+87812-99-5,[O-][N+](=O)c1cccc2oc3ccccc3c12,mutagenic
+58-55-9,CN1C(=O)N(C)c2[nH]cnc2C1=O,non-mutagenic
+33685-60-8,[O-][N+](=O)c1c2ccccc2c(c3ccccc13)[N+](=O)[O-],non-mutagenic
+571-60-8,Oc1ccc(O)c2ccccc12,mutagenic
+62-73-7,COP(=O)(OC)OC=C(Cl)Cl,mutagenic
+121-54-0,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,non-mutagenic
+191-26-4,c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c45,mutagenic
+142184-78-9,O1C2C3OC3c4ncccc4C12,non-mutagenic
+94-13-3,CCCOC(=O)c1ccc(O)cc1,non-mutagenic
+50700-49-7,CC(=O)N=C1C=CC(=O)C=C1,non-mutagenic
+811-97-2,FCC(F)(F)F,non-mutagenic
+116-71-2,O=C1c2ccccc2c3ccc4c5ccc6c7ccccc7C(=O)c8ccc(c9ccc1c3c49)c5c68,mutagenic
+626-43-7,Nc1cc(Cl)cc(Cl)c1,non-mutagenic
+14098-44-3,C1COCCOc2ccccc2OCCOCCO1,non-mutagenic
+59282-34-7,COc1cc(c(O)c(c1)C(C)(C)C)[N+](=O)[O-],non-mutagenic
+31430-15-6,COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccc(F)cc3,non-mutagenic
+29752-43-0,COc1cc(O)c2C(=O)OC3(C)CC(O)C(O)C=C3c2c1,non-mutagenic
+117661-13-9,[O-][N+]1=C2C=CC(=O)C=C2\C(=N/c3ccccc3)\C1(c4ccccc4)c5ccccc5,non-mutagenic
+125974-06-3,OC1OC(=O)C=C1CCl,mutagenic
+173216-43-8,CC(CCN=N#N)c1ccccc1,mutagenic
+19315-64-1,CCOc1ccc(cc1)N(O)C(=O)C,mutagenic
+56355-17-0,CC(C(=O)O)c1ccc(Oc2nccs2)cc1,non-mutagenic
+79-09-4,CCC(=O)O,non-mutagenic
+73747-10-1,CCOC(=O)c1ccc(cc1)N(O)C=O,non-mutagenic
+542-85-8,CCN=C=S,non-mutagenic
+233-88-5,c1cnc2c(c1)ccc3cc[nH]c23,non-mutagenic
+NOCAS_M277,OO[C@@H]1CCCc2ccccc12,mutagenic
+513-31-5,BrCC(=C)Br,mutagenic
+50-35-1,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,non-mutagenic
+552-16-9,OC(=O)c1ccccc1[N+](=O)[O-],mutagenic
+452-86-8,Cc1ccc(O)c(O)c1,non-mutagenic
+26761-40-0,CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,non-mutagenic
+145-39-1,Cc1c(C)c(c(c(c1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],non-mutagenic
+108-42-9,Nc1cccc(Cl)c1,non-mutagenic
+139953-97-2,CC\C=C\C=C\C=C\C=C\C=C\OCC(C)O,mutagenic
+23246-96-0,C\C=C/1\CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@@H]23,mutagenic
+116-83-6,COc1ccc(N)c2C(=O)c3ccccc3C(=O)c12,mutagenic
+101-59-7,Nc1ccc(Sc2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+21794-55-8,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O)c4c(O)c3C(=O)c12)C(=O)C,mutagenic
+4648-54-8,C[Si](C)(C)N=N#N,mutagenic
+20930-10-3,CC#CC(OC(=O)NC1CCCCC1)(c2ccccc2)c3ccccc3,mutagenic
+603-35-0,c1ccc(cc1)P(c2ccccc2)c3ccccc3,non-mutagenic
+10335-79-2,ONC(=O)c1ccc2ccccc2c1,mutagenic
+63655-40-3,Nc1nc2cc(ccc2[nH]1)C#N,mutagenic
+128753-83-3,CC12OOC1Oc3ccccc23,mutagenic
+15950-66-0,Oc1ccc(Cl)c(Cl)c1Cl,non-mutagenic
+481-74-3,Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1,mutagenic
+150445-97-9,[O-][N+](=O)c1cccc(CO\N=C\c2nc3cc(ccc3n2Cc4ccc(Cl)cc4)[N+](=O)[O-])c1,non-mutagenic
+112380-30-0,CCCCN(N=O)\C(=N\O)\C=O,mutagenic
+100-15-2,CNc1ccc(cc1)[N+](=O)[O-],mutagenic
+NOCAS_M17,C(CC[C@H]1CO1)C[C@H]2CO2,mutagenic
+590-86-3,CC(C)CC=O,non-mutagenic
+132832-27-0,OC1C2OC2c3c(ccc4c5ccccc5c6ccccc6c34)C1O,mutagenic
+60516-11-2,CC(=O)Nc1ccc(Nc2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+67-63-0,CC(C)O,non-mutagenic
+74-87-3,CCl,mutagenic
+461-72-3,O=C1CNC(=O)N1,non-mutagenic
+81-61-8,Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O,mutagenic
+NOCAS_M257,COC[C@H]1CO1,mutagenic
+98982-99-1,COc1ccc(CN(CC[N+](C)(C)[O-])c2ccccn2)cc1,non-mutagenic
+27758-60-7,Cc1ccc(cc1)N(N)c2ccc(C)cc2,mutagenic
+168010-55-7,Cc1cc(cc(C)n1)c2cc3N(C4CC4)C5=CC(=O)NC(=O)N5c3cc2F,mutagenic
+79-11-8,OC(=O)CCl,non-mutagenic
+51483-39-7,ClCC(Br)CCl,mutagenic
+117467-28-4,CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)\C=C\c3scnc3C)\c4csc(N)n4,non-mutagenic
+145438-97-7,CN(N=O)C(=O)c1c(ncn1C)N(C)N=O,mutagenic
+203-33-8,c1ccc2c(c1)c3cccc4cc5ccccc5c2c34,mutagenic
+146795-31-5,Cc1ccccc1NC(=O)c2csc(c2)[N+](=O)[O-],mutagenic
+62-55-5,CC(=N)S,non-mutagenic
+148193-33-3,COc1nsc2cc(N)ccc12,mutagenic
+88-75-5,Oc1ccccc1[N+](=O)[O-],non-mutagenic
+103139-94-2,Cc1cnc2c(C)cc3c(nc(N)n3C)c2n1,mutagenic
+4309-66-4,Nc1ccc(\C=C\c2ccccc2)cc1,mutagenic
+24684-42-2,Cc1cc2CCC(=O)c2c3ccc4ccccc4c13,mutagenic
+120014-85-9,OC1CCCc2c1cc3ccc4ccc(c5ccc2c3c45)[N+](=O)[O-],mutagenic
+2984-50-1,CCCCCCC1CO1,non-mutagenic
+226-36-8,c1ccc2c(c1)ccc3nc4c(ccc5ccccc45)cc23,mutagenic
+563-41-7,NNC(=O)N,non-mutagenic
+129134-96-9,CC1CC2C(Cc3cn(C4CCCC4)c5cccc2c35)N(C)C1,mutagenic
+135086-97-4,Nn1nnc2c3ccccc3nc2c1O,mutagenic
+138245-74-6,OCC(O)C(O)C(O)C(O)CN=N#N,mutagenic
+59-87-0,NC(=O)N\N=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+139953-79-0,C1N(\N=C\c2ccc(Oc3ccccc3)cc2)N=Nc4c1[nH]c5ccccc45,non-mutagenic
+108618-28-6,Nc1ccc(\C=C\c2cccc(c2)C#N)cc1,mutagenic
+106063-42-7,COc1cc(O)ccc1Nc2c3ccccc3nc4ccccc24,mutagenic
+71382-46-2,Cc1c2C3NC3c4ccccc4c2c(C)c5ccccc15,mutagenic
+91-64-5,O=C1Oc2ccccc2C=C1,mutagenic
+23590-58-1,Clc1nncc2ncccc12,non-mutagenic
+50285-71-7,CCN(N=O)C(=O)N(C)C,mutagenic
+40580-89-0,O=NN1CCCCCCCCCCCC1,mutagenic
+97629-28-2,Cc1c(C)c(N)c(cc1N)[N+](=O)[O-],mutagenic
+62783-50-0,CN(Cc1ccc(C)cc1)N=O,non-mutagenic
+82414-02-6,Cc1ccc(cc1N=O)[N+](=O)[O-],mutagenic
+87-62-7,Cc1cccc(C)c1N,mutagenic
+99-52-5,Cc1cc(ccc1N)[N+](=O)[O-],mutagenic
+42017-89-0,CC(C)(Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2)C(=O)O,non-mutagenic
+2687-41-4,CC(=O)Nc1ccc(Oc2ccc(N)cc2)cc1,mutagenic
+100-63-0,NNc1ccccc1,mutagenic
+1210-35-1,O=C1c2ccccc2CCc3ccccc13,non-mutagenic
+75-64-9,CC(C)(C)N,non-mutagenic
+108-31-6,O=C1OC(=O)C=C1,non-mutagenic
+96918-24-0,o1ccc2c1cc3ccc4cccc5ccc2c3c45,mutagenic
+611-32-5,Cc1cccc2cccnc12,mutagenic
+137-89-3,CCCC[C@H](CC)COC(=O)c1cccc(c1)C(=O)OC[C@@H](CC)CCCC,non-mutagenic
+79526-11-7,C1OC1Oc2ccccc2,mutagenic
+1948-33-0,CC(C)(C)c1cc(O)ccc1O,non-mutagenic
+7224-61-5,COc1cc2c(CC3c4c(CC[N+]3(C)C)cc(OC)c(O)c24)cc1O,non-mutagenic
+108670-78-6,CC\C=C\C=C\C=C\C=C\OCC(O)CO,mutagenic
+105361-86-2,O=Nc1cccc(c1)c2ccccc2,mutagenic
+68268-11-1,CCN(C(=O)CCCl)c1snc2ccccc12,mutagenic
+145679-85-2,Cc1cc2CCCc2c3ccc4C(O)C(O)C5OC5c4c13,mutagenic
+479-92-5,CC(C)C1=C(C)N(C)N(C1=O)c2ccccc2,non-mutagenic
+150-60-7,C(SSCc1ccccc1)c2ccccc2,mutagenic
+135-49-9,Cc1cc2cc3cc(C)c(N)cc3nc2cc1N,mutagenic
+88598-56-5,[O-][N+](=O)c1ccc2ccc3cc4CCCCc4c5ccc1c2c35,mutagenic
+60784-46-5,OCCNC(=O)N(CCCl)N=O,mutagenic
+18137-96-7,[CH2-][N+](=O)[O-],non-mutagenic
+5042-54-6,Cc1cc(N=Nc2ccccc2)c(N)cc1N,mutagenic
+125-31-5,Cc1cc(c(C)cc1O)C2(OS(=O)(=O)c3ccccc23)c4cc(C)c(O)cc4C,non-mutagenic
+2080-32-2,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C)cc1,non-mutagenic
+65-61-2,CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C,mutagenic
+117-05-5,Clc1cccc2C(=O)c3c(NC(=O)c4ccccc4)cccc3C(=O)c12,mutagenic
+69322-61-8,OC(=O)C1CC=C(OP2(NP(NP(N2)(Oc3ccc(cc3)C(=O)O)Oc4ccc(cc4)C(=O)O)(Oc5ccc(cc5)C(=O)O)Oc6ccc(cc6)C(=O)O)Oc7ccc(cc7)C(=O)O)C=C1,non-mutagenic
+9014-90-8,CCCCCCCCCc1ccccc1C(CO)OS(=O)(=O)O,non-mutagenic
+842-19-3,Oc1ccc2cc(cc(c2c1)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+75-47-8,IC(I)I,mutagenic
+74-97-5,ClCBr,mutagenic
+2784-27-2,Oc1ccc(cc1)C2(NC(=O)NC2=O)c3ccccc3,non-mutagenic
+91991-22-9,CCCCC(=O)Nc1snc2ccc(Cl)cc12,non-mutagenic
+36840-85-4,C=CC(=O)OCCCCCOC(=O)C=C,non-mutagenic
+316-42-7,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45,non-mutagenic
+120-37-6,CCNc1cc(O)ccc1C,mutagenic
+70644-19-8,Cc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45,mutagenic
+120-72-9,c1ccc2[nH]ccc2c1,non-mutagenic
+150-78-7,COc1ccc(OC)cc1,non-mutagenic
+NOCAS_M256,O=NN1CCC[C@@H]1c2cccnc2,mutagenic
+111-87-5,CCCCCCCCO,non-mutagenic
+3209-22-1,[O-][N+](=O)c1cccc(Cl)c1Cl,non-mutagenic
+3675-13-6,O=C\C=C\C=O,mutagenic
+95-54-5,Nc1ccccc1N,mutagenic
+52171-92-3,Cc1cccc2c1cc(C)c3c4ccccc4ccc23,mutagenic
+132742-05-3,[O-][N+](=O)c1c2CCC=Cc2c3ccc4cccc5ccc1c3c45,non-mutagenic
+21626-89-1,O=C1N2Cc3ccccc3C(=O)N2Cc4ccccc14,non-mutagenic
+38178-41-5,[O-][N+](=O)c1ccc2Oc3ccccc3Oc2c1,mutagenic
+1072-43-1,CC1CS1,non-mutagenic
+36050-09-6,NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic
+66-71-7,c1cnc2c(c1)ccc3cccnc23,non-mutagenic
+16683-64-0,C1=Cc2c3cc4ccccc4cc3cc5cccc1c25,mutagenic
+107-01-7,C\C=C\C,non-mutagenic
+59901-91-6,O[C@H]([C@@H]1CO1)c2ccc3OCOc3c2,mutagenic
+93673-31-5,O1C2C1c3c4ccc5ccccc5c4cc6cccc2c36,mutagenic
+24367-94-0,CC(=O)Nc1ccc(Cc2ccc(N)cc2)cc1,non-mutagenic
+14088-71-2,OC(C1CC1)(c2ccc(Cl)cc2)c3ccc(Cl)cc3,non-mutagenic
+30747-87-6,[O-][N+](=O)c1ccc2snc(Cl)c2c1,mutagenic
+94223-88-8,[O-][N+](=O)c1ccc2nc3c(cc2c1)c4cccc5cccc3c45,mutagenic
+90-44-8,O=C1c2ccccc2Cc3ccccc13,mutagenic
+5131-60-2,Nc1ccc(Cl)c(N)c1,mutagenic
+372-48-5,Fc1ccccn1,mutagenic
+577-33-3,Oc1ccc2c(O)c3ccccc3cc2c1O,mutagenic
+3070-86-8,CC(=O)Nc1ccc(Oc2ccc(NC(=O)C)cc2)cc1,non-mutagenic
+137-05-3,COC(=O)C(=C)C#N,mutagenic
+52671-42-8,O=Nc1ccc(Oc2ccccc2)cc1,mutagenic
+98-95-3,[O-][N+](=O)c1ccccc1,non-mutagenic
+463-58-1,O=C=S,mutagenic
+142628-08-8,NC(CSC(F)(F)C(Cl)Br)C(=O)O,mutagenic
+NOCAS_M492,C[C@@H](O)CN(C[C@@H](C)O)C[C@@H](C)O,non-mutagenic
+2449-49-2,CC(N(C)C)c1ccccc1,non-mutagenic
+NOCAS_M192,COC[C@@H](O)Cn1cc(nc1Cl)[N+](=O)[O-],mutagenic
+159092-85-0,[O-][N+](=O)c1ccc2c(cc3cccc(c3c2c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+33804-48-7,CN(C)c1ccc(cc1)N=Nc2ccc(cc2)N(C)C(=O)C,mutagenic
+107673-67-6,[O-][N+](=O)C1=Cc2cccc3c4cc5ccccc5cc4cc1c23,mutagenic
+NOCAS_M479,CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)O,non-mutagenic
+26049-71-8,NNc1nc(cs1)c2ccc(N)cc2,mutagenic
+17683-09-9,Cc1ccc(NN=NCc2ccccc2)cc1,mutagenic
+78113-36-7,CCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC(C(O)C(O)CO)C(NC(=O)C)C=O)C(=O)N)C(=O)O,non-mutagenic
+NOCAS_M91,C[C@H]1CO1,mutagenic
+220042-15-9,OC1=C\C(=N/c2ccc(cc2)[N+](=O)[O-])\C(=O)C=C1c3nnc(NC(=O)c4ccccc4)s3,mutagenic
+606-20-2,Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+13098-39-0,FC(F)(F)C(=O)C(F)(F)F,non-mutagenic
+2164-17-2,CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,non-mutagenic
+37350-58-6,COCCc1ccc(OCC(O)CNC(C)C)cc1,non-mutagenic
+26651-23-0,OS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34,mutagenic
+64371-62-6,CC1(CO1)c2ccc(cc2)c3ccccc3,mutagenic
+87-56-9,OC(=O)\C(=C(/Cl)\C=O)\Cl,mutagenic
+142-62-1,CCCCCC(=O)O,non-mutagenic
+33857-26-0,Clc1ccc2Oc3cc(Cl)ccc3Oc2c1,non-mutagenic
+99-30-9,Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-],mutagenic
+50-34-0,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C,non-mutagenic
+84-54-8,Cc1ccc2C(=O)c3ccccc3C(=O)c2c1,non-mutagenic
+54818-87-0,CC(=O)Nc1ccc(Sc2ccccc2)cc1,mutagenic
+92887-88-2,CN(CCC#N)c1ccc(cc1)N=Nc2ccc3ncsc3c2,mutagenic
+72-55-9,ClC(=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)Cl,non-mutagenic
+55792-21-7,CCCCCCCOc1ccccc1NC(=O)OCCN2CCCCC2,non-mutagenic
+2923-68-4,OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl,non-mutagenic
+1229-55-6,COc1ccccc1N=Nc2c(O)ccc3ccccc23,mutagenic
+1707-31-9,ON(C=O)c1ccc2ccccc2c1,mutagenic
+1192-62-7,CC(=O)c1occc1,mutagenic
+13360-63-9,CCCCNCC,non-mutagenic
+13177-28-1,[O-][N+](=O)c1ccc2cccc3c4ccccc4c1c23,mutagenic
+5381-78-2,Cn1cnc2cc(ccc12)[N+](=O)[O-],non-mutagenic
+86-26-0,COc1ccccc1c2ccccc2,non-mutagenic
+108-83-8,CC(C)CC(=O)CC(C)C,non-mutagenic
+1774-66-9,Brc1ccc(\C=C\C(=O)c2ccccc2)cc1,non-mutagenic
+1635-63-8,CNP1(NC)NP(NC)(NC)NP(NC)(NC)N1,non-mutagenic
+13024-49-2,Nc1ccc(CCc2ccccc2)cc1,mutagenic
+79642-33-4,CCOC(=O)Nc1cccc2c3c[nH]ccc3nc12,non-mutagenic
+96563-11-0,CC1c2ccccc2c3ccc(F)cc13,mutagenic
+129-44-2,Nc1cccc2C(=O)c3c(N)cccc3C(=O)c12,mutagenic
+6109-97-3,CCn1c2ccccc2c3cc(N)ccc13,mutagenic
+125157-97-3,CC1C2C(=Nc3ccccc23)N(C)c4c(C)cccc14,mutagenic
+2475-46-9,CNc1ccc(NCCO)c2C(=O)c3ccccc3C(=O)c12,mutagenic
+51938-21-7,CCCCN(CCC(=O)OC)N=O,mutagenic
+1635-61-6,Nc1cc(Cl)ccc1[N+](=O)[O-],mutagenic
+10312-83-1,COCC=O,mutagenic
+53757-29-2,Cc1nc(cs1)c2oc(cc2)[N+](=O)[O-],mutagenic
+7227-92-1,CN(C)N=Nc1ccc(cc1)[N+](=O)[O-],mutagenic
+3096-64-8,Cc1ccc(C)c(NO)c1,mutagenic
+NOCAS_M281,N1[C@@H]2[C@H]1c3c(ccc4ccccc34)c5ccccc25,mutagenic
+101-25-7,O=NN1CN2CN(CN(C2)N=O)C1,mutagenic
+181256-48-4,NNc1nc2ccc3nc4ccccc4c(O)c3c2s1,mutagenic
+NOCAS_M74,OC(=O)[C@@H](Cl)Br,mutagenic
+5694-00-8,NC(=O)C1CO1,mutagenic
+21340-68-1,COC(=O)C(C)(C)Oc1ccc(cc1)c2ccc(Cl)cc2,non-mutagenic
+581-64-6,Nc1ccc2nc3ccc(N)cc3[s+]c2c1,mutagenic
+31551-45-8,[O-][N+](=O)c1ccc2c3ccc(cc3C(=O)c2c1)[N+](=O)[O-],mutagenic
+17413-41-1,COc1cccc2c1cc3N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)c5cc6OCOc6c2c35,non-mutagenic
+616-91-1,CC(=O)N[C@@H](CS)C(=O)O,mutagenic
+160637-29-6,CC1=Cc2nc3c(ccc4ccccc34)c(C)c2C(O)C1O,mutagenic
+544-16-1,CCCCON=O,mutagenic
+1129-52-8,ClC[C@@H]1O[C@H](CCl)O[C@H](CCl)O1,mutagenic
+580-21-2,Fc1ccc2ccccc2n1,non-mutagenic
+92-54-6,C1CN(CCN1)c2ccccc2,non-mutagenic
+1634-04-4,COC(C)(C)C,non-mutagenic
+158729-31-8,CN(C)CCNS(=O)(=O)c1cccc2cccnc12,non-mutagenic
+548-83-4,OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccccc3,non-mutagenic
+1806-29-7,Oc1ccccc1c2ccccc2O,non-mutagenic
+120-14-9,COc1ccc(C=O)cc1OC,non-mutagenic
+623-25-6,ClCc1ccc(CCl)cc1,non-mutagenic
+130005-62-8,Cc1cc(N)c(C)c2c3cc(O)ccc3[nH]c12,mutagenic
+155164-58-2,Cc1ccc(cc1)S(=O)(=O)N2N=CC(=C(Cl)C2=O)Cl,non-mutagenic
+36239-01-7,CN(COC(=O)C)[N+](=O)[O-],mutagenic
+389104-57-8,CC(C)c1c(N)ccc2c1Cc3ccccc23,mutagenic
+17057-98-6,CC1c2ccccc2c3cccc(C)c13,mutagenic
+55-63-0,[O-][N+](=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-],mutagenic
+115-90-2,CCOP(=S)(OCC)Oc1ccc(cc1)S(=O)C,non-mutagenic
+131229-60-2,CCCCON(OC(=O)C)C(=O)c1ccc(OC)cc1,mutagenic
+NOCAS_M423,Br[C@@H]1CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@@H](Br)CC[C@H]1Br,non-mutagenic
+6755-13-1,CN(C)C(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+4533-39-5,CN(C)CCCNc1c2ccccc2nc3cccc(c13)[N+](=O)[O-],mutagenic
+15131-84-7,O1C2C1c3c(ccc4ccccc34)c5ccccc25,mutagenic
+13171-21-6,CCN(CC)C(=O)\C(=C(\C)/OP(=O)(OC)OC)\Cl,mutagenic
+87619-82-7,NC(CS\C(=C(/Cl)\C(=C(Cl)Cl)Cl)\Cl)C(=O)O,mutagenic
+114231-14-0,COc1cc(OC)c(Cl)c(c1)N2C(=CC(=O)C(=C2c3ccc(F)cc3)C)c4ccccc4,non-mutagenic
+194479-75-9,Cc1ccc2nc3ccc(C)cc3c(N)c2c1,mutagenic
+431-63-0,FC(F)C(F)C(F)(F)F,non-mutagenic
+149396-91-8,Cc1ccc(c(O)c1C(O)c2ncc([N+](=O)[O-])n2C)C(C)(C)C,non-mutagenic
+7220-79-3,CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C,mutagenic
+127072-58-6,CC\C=C\C=C\C=C\C=C\C=C\C=C\OCC(O)CO,mutagenic
+143922-99-0,CC(=O)Nc1cccc(N=Nc2cccc(NC(=O)C)c2C)c1C,non-mutagenic
+96-31-1,CNC(=O)NC,non-mutagenic
+NOCAS_M359,CCCC[C@@H](CC)COCCC#N,non-mutagenic
+173106-65-5,CC1(C)CC(C(=O)NCCCCCCCCCCCC(=O)O)C(C)(C)N1O,non-mutagenic
+27343-29-9,Cc1cc2C(=O)CCCc2c3ccc4ccccc4c13,mutagenic
+121-33-5,COc1cc(C=O)ccc1O,non-mutagenic
+80-39-7,CCNS(=O)(=O)c1ccc(C)cc1,non-mutagenic
+4553-62-2,C[C@H](CCC#N)C#N,mutagenic
+3340-94-1,Cc1c2ccccc2nc3c1ccc4ccccc34,mutagenic
+80734-02-7,CC1=C(COC(=O)C2N3C(SC2(C)C)C(NC(=O)C(N)c4ccccc4)C3=O)OC(=O)O1,non-mutagenic
+26091-73-6,CC1(C)OC1COc2c3C=CC(=O)Oc3cc4occc24,non-mutagenic
+50-47-5,CNCCCN1c2ccccc2CCc3ccccc13,non-mutagenic
+20983-67-9,[O-][N+](=O)c1ccc(Nc2ccc(Cl)cc2)cc1,mutagenic
+103124-62-5,CCOC(=O)C(=NNc1ccc(cc1)c2ccc(NN=C(C(=O)OCC)C(=O)OCC)cc2)C(=O)OCC,non-mutagenic
+488-23-3,Cc1ccc(C)c(C)c1C,non-mutagenic
+112725-15-2,CN(N=O)C(OC(=O)C)C(=O)C,mutagenic
+107673-66-5,[O-][N+](=O)C1=Cc2cc3cc4ccccc4cc3c5cccc1c25,mutagenic
+41267-76-9,CC1=CC(=O)Oc2c3CCCN4CCCc(cc12)c34,mutagenic
+3736-59-2,Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1C=O,non-mutagenic
+55028-70-1,CCCCCC(C)(O)\C=C\C1C(O)CC(=O)C1C\C=C\CCCC(=O)O,non-mutagenic
+103-90-2,CC(=O)Nc1ccc(O)cc1,non-mutagenic
+509-14-8,[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],mutagenic
+108283-48-3,CC(C)(C)OC(=O)NC(CN=N#N)C(=O)OC(C)(C)C,mutagenic
+123447-62-1,CC1SC2=C(C(=O)O)C(=O)c3cc(F)c(cc3N12)N4CCN(CC5=C(C)OC(=O)O5)CC4,non-mutagenic
+1877-73-2,OC(=O)Cc1cccc(c1)[N+](=O)[O-],non-mutagenic
+527-53-7,Cc1cc(C)c(C)c(C)c1,non-mutagenic
+60-35-5,CC(=O)N,non-mutagenic
+215226-70-3,OC(=O)\C(=C(/CCl)\C=O)\Cl,mutagenic
+155164-63-9,CC(=O)N1N=CC(=C(Cl)C1=O)Cl,non-mutagenic
+98447-32-6,ClCC(=O)Nc1snc2cc(Cl)ccc12,mutagenic
+117-18-0,[O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl,non-mutagenic
+NOCAS_M61,CC(C)(C)c1ccc(OC[C@H]2CO2)cc1,mutagenic
+63408-86-6,ONc1cc2ccccc2[nH]1,mutagenic
+146177-61-9,Cc1cnc2c(n1)c(C)c(C)c3c2nc(N)n3C,mutagenic
+61034-40-0,CC1CN(CC(C)N1C(=O)c2ccccc2)N=O,non-mutagenic
+98-33-9,Cc1cc(ccc1N)S(=O)(=O)O,non-mutagenic
+478-06-8,OC(=O)c1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,non-mutagenic
+97629-64-6,Cc1cc(N)c(c(C)c1N)[N+](=O)[O-],non-mutagenic
+75-65-0,CC(C)(C)O,non-mutagenic
+91991-23-0,CC(C)CC(=O)Nc1snc2ccc(Cl)cc12,non-mutagenic
+NOCAS_M86,CC(=C[C@H]1[C@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C)C,mutagenic
+57166-92-4,NCN,mutagenic
+2550-75-6,ClCC1C(CCl)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl,non-mutagenic
+643-22-1,CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,non-mutagenic
+112-34-5,CCCCOCCOCCO,non-mutagenic
+32766-75-9,CCCCCCCCCCCCCC(=O)N(O)c1ccc2c(Cc3ccccc23)c1,mutagenic
+5412-25-9,OP(=O)(OCC(Br)CBr)OCC(Br)CBr,mutagenic
+67-47-0,OCc1oc(C=O)cc1,mutagenic
+114460-38-7,Cn1ccc2ccc3ccc4ccc(O)cc4c3c12,mutagenic
+6422-86-2,CCCCC(CC)COC(=O)c1ccc(cc1)C(=O)OCC(CC)CCCC,non-mutagenic
+NOCAS_M18,C[C@@H](O)CN,mutagenic
+81593-15-9,ClN1C2C1c3ccccc3c4ccccc24,mutagenic
+146-59-8,CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc3ccc(OC)cc13,mutagenic
+957-52-8,ClCc1ccc2c3ccccc3c4cccc1c24,mutagenic
+82017-48-9,CC1(C)SSCC(NC1=O)C(=O)O,non-mutagenic
+86607-81-0,[O-][N+](=O)c1cccc2c1oc3ccccc23,mutagenic
+7220-81-7,COc1cc2OC3OCCC3c2c4OC(=O)C5=C(CCC5=O)c14,mutagenic
+122-04-3,[O-][N+](=O)c1ccc(cc1)C(=O)Cl,mutagenic
+57775-29-8,CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12,non-mutagenic
+143-50-0,ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl,non-mutagenic
+90-02-8,Oc1ccccc1C=O,non-mutagenic
+53797-18-5,OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4cccc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O,mutagenic
+621-33-0,CCOc1cccc(N)c1,mutagenic
+NOCAS_M501,CCOC[C@@H](O)COc1ccc(NC(=O)CC[S+](C)C)cc1,non-mutagenic
+117-39-5,OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3,mutagenic
+4513-36-4,CC(C)(C)COC(=O)C=C,non-mutagenic
+60564-31-0,Nc1cc2c(cc1[N+](=O)[O-])[nH]c3ccccc23,mutagenic
+129-15-7,Cc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+](=O)[O-],mutagenic
+95-77-2,Oc1ccc(Cl)c(Cl)c1,non-mutagenic
+103-50-4,C(OCc1ccccc1)c2ccccc2,non-mutagenic
+NOCAS_M266,Cc1ccc(CC[C@H]2CO2)cc1,mutagenic
+132769-75-6,OC1C2OC2c3c(ccc4ccc5c6ccccc6ccc5c34)C1O,mutagenic
+552-30-7,OC(=O)c1ccc2C(=O)OC(=O)c2c1,non-mutagenic
+5776-38-5,C[n+]1c2ccccc2c(N)c3ccccc13,mutagenic
+117760-92-6,O[C@@H]1C=Cc2c([C@H]1O)c3ccc4ccccc4c3cc2[N+](=O)[O-],mutagenic
+4450-68-4,Cc1ccc(cc1)S(=O)(=O)OCc2ccc(cc2)[N+](=O)[O-],mutagenic
+90811-87-3,O=C(\C=C\c1ccc(Oc2ccccc2)cc1)c3ccccc3,non-mutagenic
+120-71-8,COc1ccc(C)cc1N,mutagenic
+592-41-6,CCCCC=C,non-mutagenic
+841-18-9,CC(=O)Nc1ccc(\C=C/c2ccccc2)cc1,mutagenic
+76-12-0,FC(Cl)(Cl)C(F)(Cl)Cl,mutagenic
+557-48-2,CC\C=C\CC\C=C\C=O,non-mutagenic
+114416-29-4,OC1C=Cc2c(ccc3ncccc23)C1O,non-mutagenic
+NOCAS_M169,CCCC[C@@H](CC)COC[C@H]1CO1,mutagenic
+479-13-0,Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1,non-mutagenic
+92-59-1,CCN(Cc1ccccc1)c2ccccc2,non-mutagenic
+72-43-5,COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,non-mutagenic
+NOCAS_M171,CCCCN(C[C@@H](O)C1=CC(=[N+]=[N-])C(=O)C=C1)N=O,mutagenic
+87-66-1,Oc1cccc(O)c1O,mutagenic
+77-78-1,COS(=O)(=O)OC,mutagenic
+18463-85-9,CN(C)c1ccc(cc1)N=Nc2ccc3ncsc3c2,mutagenic
+530-50-7,NN(c1ccccc1)c2ccccc2,non-mutagenic
+96337-40-5,CCN=[N+](C)[O-],non-mutagenic
+141511-30-0,[O-][N+](=O)c1ccc2c(CCc3cc4c(CCc5ccccc45)cc23)c1,mutagenic
+80-47-7,C[C@@H]1CC[C@H](CC1)C(C)(C)OO,mutagenic
+505-70-4,OC(=O)\C=C\C=C\C(=O)O,non-mutagenic
+109910-98-7,OC1C(O)c2cc3cc(ccc3cc2CC1=O)[N+](=O)[O-],non-mutagenic
+110-46-3,CC(C)CCON=O,mutagenic
+3081-61-6,CCNC(=O)CCC(N)C(=O)O,non-mutagenic
+25152-84-5,CCCCC\C=C/C=C\C=O,non-mutagenic
+816-57-9,CCCN(N=O)C(=O)N,mutagenic
+112-62-9,CCCCCCCC\C=C/CCCCCCCC(=O)OC,non-mutagenic
+367-25-9,Nc1ccc(F)cc1F,mutagenic
+393-75-9,[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,non-mutagenic
+81789-85-7,CC(C)NCC(O)COc1cccc2CC=Cc12,non-mutagenic
+218-19-9,c1ccc2c(c1)ccc3c2ccc4cccnc34,mutagenic
+68267-98-1,CN(C(=O)CCl)c1snc2ccccc12,non-mutagenic
+120-62-7,CCCCCCCCS(=O)[C@H](C)Cc1ccc2OCOc2c1,non-mutagenic
+1070-66-2,CCCCC(=C)C=O,mutagenic
+139-65-1,Nc1ccc(Sc2ccc(N)cc2)cc1,mutagenic
+54150-69-5,COc1ccc(N)c(OC)c1,mutagenic
+127-19-5,CN(C)C(=O)C,non-mutagenic
+58209-98-6,COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C([C@@H](Cl)[C@@H](Cl)C5=O)c14,mutagenic
+114454-59-0,OC1C(O)c2ccc(c3c4ccccc4c5cccc1c5c23)[N+](=O)[O-],mutagenic
+82298-37-1,OC1C(Oc2cccc3c4ccc5cccc6ccc(cc23)c4c56)OC(C(O)C1O)C(=O)O,non-mutagenic
+27591-97-5,CCN(CC)CCOc1ccc2c(c1)C(=O)c3cc(OCCN(CC)CC)ccc23,mutagenic
+17455-13-9,C1COCCOCCOCCOCCOCCO1,non-mutagenic
+1634-78-2,CCOC(=O)C[C@@H](SP(=O)(OC)OC)C(=O)OCC,non-mutagenic
+8003-22-3,O=C1C(C(=O)c2ccccc12)c3ccc4ccccc4n3,mutagenic
+64-19-7,CC(=O)O,non-mutagenic
+119631-00-4,Cc1ccc(cc1N)N=Nc2ccc(C)c(N)c2,mutagenic
+77-47-4,ClC1=C(Cl)C(Cl)(Cl)C(=C1Cl)Cl,non-mutagenic
+121-44-8,CCN(CC)CC,non-mutagenic
+77061-07-5,BrCc1cccc2c3cccc4cccc(c12)c34,mutagenic
+133762-79-5,Nc1nc(N)c2ncn(CC(O)CN=N#N)c2n1,mutagenic
+3173-53-3,O=C=NC1CCCCC1,non-mutagenic
+13048-33-4,C=CC(=O)OCCCCCCOC(=O)C=C,non-mutagenic
+148193-38-8,O=C1N(CC2CO2)Sc3cc(OCC4CO4)ccc13,mutagenic
+94-20-2,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,non-mutagenic
+123-08-0,Oc1ccc(C=O)cc1,non-mutagenic
+2179-59-1,CCCSSCC=C,non-mutagenic
+60905-56-8,OC(Nc1snc2ccccc12)C(Cl)(Cl)Cl,non-mutagenic
+28860-95-9,CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,mutagenic
+1163-19-5,Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br,non-mutagenic
+88-23-3,Nc1cc(Cl)cc(c1O)S(=O)(=O)O,non-mutagenic
+193-40-8,c1ccc2c(c1)c3nc4ccccc4c5c6ccccc6nc2c35,non-mutagenic
+287-92-3,C1CCCC1,non-mutagenic
+76-01-7,ClC(Cl)C(Cl)(Cl)Cl,non-mutagenic
+70853-94-0,Cc1ccc(NO)c(C)c1,mutagenic
+624-92-0,CSSC,non-mutagenic
+524-15-2,COc1cccc2c(OC)c3ccoc3nc12,mutagenic
+526-73-8,Cc1cccc(C)c1C,mutagenic
+55256-49-0,Oc1cccc2Oc3cc4OC5OC=CC5c4c(O)c3C(=O)c12,non-mutagenic
+NOCAS_M368,N[C@H](Cc1ccc(F)cc1)C(=O)O,non-mutagenic
+126637-65-8,NC(CSC(F)(F)C(Br)Br)C(=O)O,mutagenic
+476-66-4,Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34,non-mutagenic
+171866-15-2,C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)[C@H](I)[C@H](O)[C@@H]1O,mutagenic
+56525-94-1,COc1nncc2cccnc12,non-mutagenic
+54779-53-2,Cc1c2ccncc2c(C)c3c4cc(N)ccc4[nH]c13,mutagenic
+6449-35-0,COc1cc(ccc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)O)c4ccc(N=Nc5c(O)c6ccc(N)cc6cc5S(=O)(=O)O)c(OC)c4,mutagenic
+133762-85-3,CSc1ncnc2c1ncn2CC(O)CN=N#N,mutagenic
+61-25-6,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,non-mutagenic
+54-91-1,BrCCC(=O)N1CCN(CC1)C(=O)CCBr,mutagenic
+1141-35-1,Clc1ccc(cc1)c2oc3ccccc3n2,non-mutagenic
+108-93-0,OC1CCCCC1,non-mutagenic
+28166-06-5,[O-][N+](=O)c1cc(ccc1F)N=N#N,mutagenic
+475-80-9,OC(=O)c1cc2OCOc2c3c4ccccc4cc(c13)[N+](=O)[O-],mutagenic
+4444-68-2,CCCCN(CC)CC,non-mutagenic
+97-86-9,CC(C)COC(=O)C(=C)C,non-mutagenic
+13014-18-1,Clc1ccc(c(Cl)c1)C(Cl)(Cl)Cl,mutagenic
+56892-33-2,Oc1cc2c3ccccc3cc4ccc5cccc1c5c24,mutagenic
+122088-20-4,O[C@H]1C=Cc2ccc3nc4ccc5ccccc5c4cc3c2[C@@H]1O,mutagenic
+99152-10-0,CC(C)C(NC(=O)C)C(=O)N(CC(=O)O)N=O,mutagenic
+119-75-5,[O-][N+](=O)c1ccccc1Nc2ccccc2,non-mutagenic
+120-83-2,Oc1ccc(Cl)cc1Cl,non-mutagenic
+55556-88-2,C[C@@H]1CN(N=O)[C@@H](C)CN1N=O,mutagenic
+122-01-0,ClC(=O)c1ccc(Cl)cc1,non-mutagenic
+118-58-1,Oc1ccccc1C(=O)OCc2ccccc2,non-mutagenic
+56120-28-6,OS(=O)(=O)c1ccc(NN=Nc2ccc(cc2)S(=O)(=O)O)cc1,non-mutagenic
+645-45-4,ClC(=O)CCc1ccccc1,mutagenic
+951-80-4,Nc1ccc2c(N)c3ccccc3nc2c1,mutagenic
+7097-60-1,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,non-mutagenic
+56600-58-9,CCc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+](=O)[O-],mutagenic
+431-89-0,FC(C(F)(F)F)C(F)(F)F,non-mutagenic
+10474-14-3,CC(Br)(CCl)CBr,non-mutagenic
+538-41-0,Nc1ccc(cc1)N=Nc2ccc(N)cc2,mutagenic
+102-01-2,CC(=O)CC(=O)Nc1ccccc1,non-mutagenic
+193-39-5,c1ccc2c(c1)c3ccc4ccc5cccc6cc2c3c4c56,mutagenic
+146795-37-1,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2F,mutagenic
+138835-33-3,[O-][N+](=O)c1ccc2ccc3c4c(ccc1c24)c5ccccc5[n+]3[O-],mutagenic
+146795-41-7,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccc(Br)cc2,mutagenic
+110-57-6,ClC\C=C\CCl,mutagenic
+53-94-1,ONc1ccc2c(Cc3ccccc23)c1,mutagenic
+95-46-5,Cc1ccccc1Br,non-mutagenic
+1517-05-1,OCCN=N#N,mutagenic
+624-18-0,Nc1ccc(N)cc1,mutagenic
+37850-99-0,CC(=O)c1c(O)cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c12,non-mutagenic
+885-82-5,Oc1ccc(cc1[N+](=O)[O-])c2ccccc2,non-mutagenic
+84174-24-3,CN(Cc1ccc(cc1)[N+](=O)[O-])N=O,mutagenic
+2475-45-8,Nc1ccc(N)c2C(=O)c3c(N)ccc(N)c3C(=O)c12,mutagenic
+576-24-9,Oc1cccc(Cl)c1Cl,non-mutagenic
+610-14-0,[O-][N+](=O)c1ccccc1C(=O)Cl,mutagenic
+57470-96-9,CCNC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C,non-mutagenic
+19952-47-7,Nc1nc2c(Cl)cccc2s1,non-mutagenic
+82856-97-1,CC(C)c1cc(N)c(cc1N)[N+](=O)[O-],mutagenic
+146795-40-6,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2Cl,mutagenic
+99601-30-6,CCn1c(N)nc2c3ncc(C)nc3ccc12,mutagenic
+35089-70-4,CCCCCCN(N=O)C(=N)N[N+](=O)[O-],mutagenic
+4629-58-7,Nc1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+7040-57-5,CC(OP(=O)(C)Cl)C(C)(C)C,non-mutagenic
+3602-55-9,CC(C)(C)C1=CC(=O)C=CC1=O,mutagenic
+131229-63-5,CCCCON(OC(=O)C)C(=O)c1ccc(Br)cc1,mutagenic
+96563-08-5,CC1c2ccccc2c3c(C)cccc13,mutagenic
+86827-66-9,Cc1cc2ccccc2c3ccc4C(=O)C(=O)C=Cc4c13,mutagenic
+105-59-9,CN(CCO)CCO,non-mutagenic
+110-44-1,C\C=C/C=C\C(=O)O,non-mutagenic
+549-38-2,C[C@@H]1CCc2c1ccc3c2ccc4ccccc34,mutagenic
+583-39-1,Sc1nc2ccccc2[nH]1,non-mutagenic
+136196-46-8,[O-][N+](=O)c1ccc(N\N=C(\N=Nc2ccc(I)cc2)/c3ccccc3)cc1,non-mutagenic
+142044-39-1,[O-][n+]1cccc2C=CC3OC3c12,non-mutagenic
+57309-30-5,ON1c2ccccc2\C(=N/c3ccccc3)\C1(c4ccccc4)c5ccccc5,non-mutagenic
+139493-54-2,Cc1ccc2cc(C)c3c4C5OC5C(O)C(O)c4ccc3c2c1,mutagenic
+76144-81-5,C[N+](C)(C)NCCC(=O)O,non-mutagenic
+105052-38-8,[O-][N+](=O)C1=Cc2cccc3cccc(O1)c23,mutagenic
+23511-78-6,BrCCC(Br)Br,mutagenic
+137-18-8,CC1=CC(=O)C(=CC1=O)C,non-mutagenic
+3054-60-2,Cc1ccc(NC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,mutagenic
+127923-99-3,OC(CC(=O)OCCBr)C(=O)OCCBr,mutagenic
+2564-64-9,CC(=O)OCc1c2ccccc2c(C)c3ccc4ccccc4c13,mutagenic
+2941-64-2,CCSC(=O)Cl,non-mutagenic
+91-66-7,CCN(CC)c1ccccc1,non-mutagenic
+485-47-2,OC1(O)C(=O)c2ccccc2C1=O,non-mutagenic
+869-01-2,CCCCN(N=O)C(=O)N,mutagenic
+28289-54-5,CN1CCC(=CC1)c2ccccc2,non-mutagenic
+109143-17-1,[O-][N+](=O)c1oc2cc(ccc2c1)N(CCCl)CCCl,mutagenic
+33089-61-1,CN(\C=N\C=N\c1ccc(C)cc1C)c2ccc(C)cc2C,non-mutagenic
+60504-57-6,CCC1(O)CC(OC2CC(C(O)C(C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3C1C(=O)OC,mutagenic
+6358-31-2,COc1ccccc1NC(=O)[C@H](N=Nc2ccc(cc2OC)[N+](=O)[O-])C(=O)C,non-mutagenic
+109897-78-1,OC1C=Cc2cc3ccc(cc3cc2C1O)[N+](=O)[O-],mutagenic
+89837-94-5,CC(=O)CN(COC(=O)C)N=O,mutagenic
+21739-91-3,COc1ccc(cc1)\C(=C/C(=O)O)\Br,mutagenic
+108-60-1,C[C@H](CCl)O[C@H](C)CCl,mutagenic
+98809-36-0,Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,non-mutagenic
+99-75-2,COC(=O)c1ccc(C)cc1,non-mutagenic
+623-17-6,CC(=O)OCc1occc1,mutagenic
+25155-25-3,CC(C)(C)OOC(C)(C)c1cccc(c1)C(C)(C)OOC(C)(C)C,non-mutagenic
+1709-52-0,CNS(=O)(=O)c1ccc(N)cc1,non-mutagenic
+32740-01-5,Cc1cccc2c(C)c3ccc4ccccc4c3nc12,mutagenic
+578-54-1,CCc1ccccc1N,non-mutagenic
+132172-56-6,O1C=CC=Cc2c1c3ccccc3c4cc5ccccc5cc24,mutagenic
+17573-23-8,C1Cc2cc3ccc4cccc5ccc(c2C=C1)c3c45,mutagenic
+2491-52-3,[O-][N+](=O)c1ccc(cc1)N=Nc2ccccc2,mutagenic
+123-35-3,CC(=CCCC(=C)C=C)C,non-mutagenic
+99-12-7,Cc1cc(C)cc(c1)[N+](=O)[O-],mutagenic
+81-54-9,Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O,mutagenic
+121-79-9,CCCOC(=O)c1cc(O)c(O)c(O)c1,non-mutagenic
+494-03-1,ClCCN(CCCl)c1ccc2ccccc2c1,mutagenic
+111858-68-5,Cc1ccc(cc1)N(CC2(O)OCC(O)C(O)C2O)N=O,mutagenic
+584-84-9,Cc1ccc(cc1N=C=O)N=C=O,mutagenic
+920-37-6,ClC(=C)C#N,non-mutagenic
+6027-98-1,COc1ccc2c3CCN=C(C)c3[nH]c2c1,non-mutagenic
+154028-32-7,COc1cccc(\C=C\c2ccc(N)cc2)c1,mutagenic
+13147-25-6,CCN(CCO)N=O,mutagenic
+103748-25-0,Cn1c(N)nc2cc(Cl)ccc12,mutagenic
+1975-50-4,Cc1c(cccc1[N+](=O)[O-])C(=O)O,mutagenic
+118995-83-8,NC(CCC(=O)NC(CSC(=O)NCCCCl)C(=O)NCC(=O)O)C(=O)O,mutagenic
+106449-56-3,Nc1nc(O)nc2c1ncn2C3CC(O)C(CO)O3,non-mutagenic
+491-36-1,Oc1ncnc2ccccc12,non-mutagenic
+14129-84-1,ClC(Cl)C(=C(Cl)Cl)C=O,mutagenic
+326-61-4,CC(=O)OCc1ccc2OCOc2c1,non-mutagenic
+126572-79-0,OC(=O)\C(=C(\C(Cl)Cl)/C(=O)O)\Cl,mutagenic
+481-72-1,OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1,mutagenic
+53473-85-1,Nc1ccc2sncc2c1,mutagenic
+109875-50-5,Nc1[nH]c(nc2ncnc12)c3ccc(cc3)[N+](=O)[O-],mutagenic
+149-30-4,Sc1nc2ccccc2s1,non-mutagenic
+35691-65-7,BrC[C@](Br)(CCC#N)C#N,non-mutagenic
+1562-94-3,COc1ccc(cc1)N=[N+]([O-])c2ccc(OC)cc2,mutagenic
+122-14-5,COP(=S)(OC)Oc1ccc(c(C)c1)[N+](=O)[O-],mutagenic
+100-29-8,CCOc1ccc(cc1)[N+](=O)[O-],mutagenic
+76547-98-3,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O,non-mutagenic
+15721-02-5,Nc1cc(Cl)c(cc1Cl)c2cc(Cl)c(N)cc2Cl,mutagenic
+13010-47-4,ClCCN(N=O)C(=O)NC1CCCCC1,mutagenic
+3731-39-3,CN(C)c1ccc(cc1)N=Nc2ccccc2C,non-mutagenic
+128714-75-0,[O-][N+](=O)c1ccc2ccc3c(c4ccccc4c5ccc1c2c35)[N+](=O)[O-],mutagenic
+71400-34-5,[O-][N+](=O)c1ccc2Oc3ccc(cc3Oc2c1)[N+](=O)[O-],mutagenic
+151378-34-6,O[C@@H]1[C@@H]2O[C@@H]2c3c(ccc4c5cccc6cccc(c34)c56)[C@H]1O,mutagenic
+84-68-4,Nc1ccc(c(Cl)c1)c2ccc(N)cc2Cl,mutagenic
+471-80-7,CC12CCCC(C)(C1CCC34CC(=C)C(O)(CCC23)C4)C(=O)O,mutagenic
+13676-54-5,O=C1C=CC(=O)N1c2ccc(Cc3ccc(cc3)N4C(=O)C=CC4=O)cc2,non-mutagenic
+NOCAS_M549,CCCC[C@H](CC)C(=O)O,non-mutagenic
+25155-23-1,Cc1ccc(OP(=O)(Oc2ccc(C)cc2C)Oc3ccc(C)cc3C)c(C)c1,non-mutagenic
+69458-17-9,CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC,non-mutagenic
+1571-08-0,COC(=O)c1ccc(C=O)cc1,non-mutagenic
+122547-49-3,CC(O)C1C2SC(=C(N2C1=O)C(=O)O)C3CCCO3,non-mutagenic
+88552-47-0,ClC1=CC(=O)C(Cl)(Cl)C1=O,mutagenic
+84807-61-4,CC1(C)CCCC2(C)C1CCC3(C)C2CC=C(C=O)C3C=O,non-mutagenic
+1516-73-0,Cn1c(N=N#N)nc2ccccc12,mutagenic
+57830-29-2,CN(C)CCN(Cc1ccc(O)cc1)c2ccccn2,non-mutagenic
+4825-86-9,CC1Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,non-mutagenic
+77-92-9,OC(=O)CC(O)(CC(=O)O)C(=O)O,non-mutagenic
+58139-52-9,[O-][N+](=O)c1csc(c1)c2csc(NC=O)n2,mutagenic
+7779-30-8,CCC(=O)\C=C\C1C(=CCCC1(C)C)C,non-mutagenic
+122-66-7,N(Nc1ccccc1)c2ccccc2,mutagenic
+104485-01-0,CCCCCOc1cccc(NC(=O)OC2CCCCC2N3CCCC3)c1,non-mutagenic
+102-69-2,CCCN(CCC)CCC,non-mutagenic
+170660-62-5,ClC(=C1CC(=O)NC1=O)Cl,mutagenic
+516-06-3,CC(C)C(N)C(=O)O,non-mutagenic
+123-68-2,CCCCCC(=O)OCC=C,non-mutagenic
+98-16-8,Nc1cccc(c1)C(F)(F)F,non-mutagenic
+93-27-6,COc1cc(ccc1NC(=O)C)[N+](=O)[O-],mutagenic
+133331-34-7,CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC4([C@@H]5C[C@@H](Br)CC[C@]5(C)[C@@H]3CC[C@]12C)S(=O)(=O)CCS4(=O)=O,mutagenic
+6884-87-3,CNS(=O)(=O)c1ccc(NC(=O)C)cc1,non-mutagenic
+30516-87-1,CC1=CN([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O,mutagenic
+120812-50-2,[O-][N+](=O)c1cc(c2c3CCCCc3c4cccc5ccc1c2c45)[N+](=O)[O-],mutagenic
+16219-99-1,CN(N=O)c1ccncc1,non-mutagenic
+115-53-7,COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O,non-mutagenic
+116-06-3,CNC(=O)O\N=C/C(C)(C)SC,non-mutagenic
+34250-70-9,CC(=O)Nc1snc2ccccc12,mutagenic
+106686-68-4,C=CCN(CC=C)C1C(N2C3C2c4ccccc4c5ccccc35)c6ccccc6c7ccccc17,non-mutagenic
+122587-20-6,CC(=O)c1oc(c(Cl)c1Cl)[N+](=O)[O-],mutagenic
+62960-69-4,CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(=O)N)NCC(N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCc7c[nH]cn7,mutagenic
+146795-35-9,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccc(F)cc2,mutagenic
+215226-74-7,OC(=O)\C(=C(/CCl)\C(=O)O)\Cl,non-mutagenic
+708-42-9,CCCNc1snc2ccccc12,non-mutagenic
+141691-41-0,Cn1c(N)nc2cc(ccc12)C#N,mutagenic
+105427-02-9,O=C(NCc1ccccc1)C2CO2,mutagenic
+3034-42-2,Cn1cncc1[N+](=O)[O-],mutagenic
+1073-05-8,O=S1(=O)OCCCO1,mutagenic
+1878-66-6,OC(=O)Cc1ccc(Cl)cc1,non-mutagenic
+99-07-0,CN(C)c1cccc(O)c1,mutagenic
+779-03-3,Nc1c2ccccc2cc3ccccc13,mutagenic
+98-74-8,[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl,mutagenic
+579-66-8,CCc1cccc(CC)c1N,mutagenic
+1204-72-4,Cc1cc2ccccc2cc1[N+](=O)[O-],non-mutagenic
+109527-10-8,CC(=O)OC1COC(Nc2ccc(cc2)[N+](=O)[O-])C(OC(=O)C)C1OC(=O)C,mutagenic
+38966-21-1,CC1(CO)C(O)CCC2(C)C1CCC3CC4CC23CCC4(O)CO,non-mutagenic
+10264-12-7,CCC(=O)NCc1ccccc1,non-mutagenic
+NOCAS_M87,C[C@@H](Cl)CCl,mutagenic
+NOCAS_M343,OC(=O)[C@H]1[C@@H](C(=O)O)[C@@]2(Cl)C(=C(Cl)[C@]1(Cl)C2(Cl)Cl)Cl,non-mutagenic
+101328-96-5,ClC1(Cl)C(=O)C=CC1=O,mutagenic
+24966-35-6,CNC(=O)N(O)C(=O)NC,non-mutagenic
+590-17-0,BrCC#N,non-mutagenic
+58139-48-3,[O-][N+](=O)c1ccc(s1)c2nc(N3CCOCC3)c4ccccc4n2,mutagenic
+107-29-9,C\C=N/O,mutagenic
+126420-92-6,Fc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,mutagenic
+2224-15-9,C(COCC1CO1)OCC2CO2,mutagenic
+3567-66-6,Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+836-30-6,[O-][N+](=O)c1ccc(Nc2ccccc2)cc1,non-mutagenic
+2304-83-8,O=C1C=Cc2c(ccc3c2ccc4ccccc34)C1=O,non-mutagenic
+6098-45-9,CC(=O)N(OC(=O)c1ccccc1)c2ccc3c(Cc4ccccc34)c2,mutagenic
+82085-94-7,NC[C@@H]1CC[C@H](CC1)C(=O)c2ccc(CCC(=O)O)cc2,non-mutagenic
+92557-61-4,Cn1cc(CC2(O)C(=O)CC3C(O)COC23O)c4ccccc14,mutagenic
+4437-51-8,CCC(=O)C(=O)CC,mutagenic
+505-60-2,ClCCSCCCl,mutagenic
+110021-94-8,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc4ccc(cc24)N=N#N)cc1,mutagenic
+13593-03-8,CCOP(=S)(OCC)Oc1cnc2ccccc2n1,non-mutagenic
+93-79-8,CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,non-mutagenic
+NOCAS_M315,CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(c1)C(=O)C,non-mutagenic
+51042-51-4,[O-][N+](=O)c1ccc(\C=C\c2cccc(c2)[N+](=O)[O-])cc1,mutagenic
+54992-23-3,OC(=O)c1ccc(\C=C\c2oc(cc2)[N+](=O)[O-])cc1,mutagenic
+132-86-5,Oc1cc(O)c2ccccc2c1,mutagenic
+101-39-3,C\C(=C\c1ccccc1)\C=O,non-mutagenic
+114460-40-1,Cc1cc2[nH]c(C)nc2c3c1ccc4ccc(O)cc34,mutagenic
+476-43-7,Cc1cc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O,mutagenic
+22204-53-1,COc1ccc2cc(ccc2c1)C(C)C(=O)O,non-mutagenic
+118-08-1,COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34,non-mutagenic
+161708-24-3,C\C(=C(\Cl)/C(=O)O)\C(=O)O,non-mutagenic
+1570-64-5,Cc1cc(Cl)ccc1O,non-mutagenic
+570-74-1,CC(C)CCCC(C)C1CCC2C3CC=C4CCCCC4(C)C3CCC12C,non-mutagenic
+31272-21-6,Cc1nn(C)c(N)c1C(=O)c2ccccc2F,mutagenic
+943-93-1,C1C\C=C\CCC2OC2CC\C=C/1,non-mutagenic
+700-02-7,Nc1c2[nH]cnc2nc[n+]1[O-],mutagenic
+565-20-8,CC(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,non-mutagenic
+60223-52-1,COc1ccc2c(c1)c3cc(OC)ccc3c4c5ccc(OC)cc5c6cc(OC)ccc6c24,mutagenic
+554-00-7,Nc1ccc(Cl)cc1Cl,mutagenic
+557-61-9,CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,non-mutagenic
+126-98-7,CC(=C)C#N,non-mutagenic
+74-89-5,CN,non-mutagenic
+343-94-2,NCCc1c[nH]c2ccccc12,non-mutagenic
+1640-39-7,CC1=Nc2ccccc2C1(C)C,non-mutagenic
+64894-90-2,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc4cc(ccc24)N=N#N)cc1,mutagenic
+821-06-7,BrC\C=C/CBr,mutagenic
+64188-66-5,CCCCN1C2C1c3ccccc3c4ccccc24,mutagenic
+700-86-7,Nc1snc2cc(Cl)ccc12,mutagenic
+113359-04-9,CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccn4ncccc34)\c5nsc(N)n5,non-mutagenic
+NOCAS_M1,CC[C@@H](C)ON=O,mutagenic
+4406-41-1,CC(C)C(=O)Nc1ccccc1,non-mutagenic
+235760-36-8,Cc1cc(C)c2nsnc2c1[N+](=O)[O-],mutagenic
+95-82-9,Nc1cc(Cl)ccc1Cl,non-mutagenic
+50385-24-5,[O-][N+](=O)c1ccccc1\C=C\c2ccccn2,mutagenic
+98033-25-1,Cc1nc2c(ccc3ccc4ccc(O)cc4c23)n1C,mutagenic
+46817-91-8,CCOc1ccccc1OCC2CNCCO2,non-mutagenic
+119525-97-2,CCC\C=C\C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C34CC23C(=O)OC4O,mutagenic
+61740-00-9,COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CC[C@@H]5O)c14,mutagenic
+35281-25-5,C1c2ccccc2Cc3c1c4ccccc4c5ccccc35,mutagenic
+104527-49-3,OCC12COC(N1C(OC2)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)[N+](=O)[O-],mutagenic
+85068-73-1,CCN(CCO[N+](=O)[O-])[N+](=O)[O-],mutagenic
+528-74-5,CN(Cc1cnc2nc(N)nc(N)c2n1)c3c(Cl)cc(cc3Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)O,non-mutagenic
+62625-14-3,Nc1cc(cc(Cl)c1O)[N+](=O)[O-],mutagenic
+641-90-7,Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1O,mutagenic
+2381-31-9,Cc1cccc2cc3c(ccc4ccccc34)cc12,mutagenic
+24684-41-1,Cc1cc2CCCc2c3ccc4ccccc4c13,non-mutagenic
+3060-89-7,CON(C)C(=O)Nc1ccc(Br)cc1,non-mutagenic
+125579-40-0,CC(=O)c1cc(NC(=O)Nc2ccc(OCC(O)CNC(C)(C)C)c(c2)C(=O)C)ccc1OCC(O)CNC(C)(C)C,non-mutagenic
+121-87-9,Nc1ccc(cc1Cl)[N+](=O)[O-],mutagenic
+27093-62-5,Cn1c2ccc3ccccc3c2c4c5ccccc5ccc14,mutagenic
+612-59-9,Clc1cnc2ccccc2c1,non-mutagenic
+298-00-0,COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-],mutagenic
+7125-53-3,C1CCC2CC3(CCC2C1)CO3,non-mutagenic
+71461-13-7,Oc1ccc(cc1)C2Oc3ccc4cc3C2C(=O)N5CCCCNCCCNC4CC(=O)NCCC5,mutagenic
+932-53-6,Cc1nnc(O)nc1O,non-mutagenic
+134959-57-2,Clc1ccc(COC(=O)c2cccc3cccnc23)c(Cl)c1,non-mutagenic
+50-99-7,OCC(O)C(O)C(O)C(O)C=O,non-mutagenic
+484-17-3,Oc1cc2ccccc2c3ccccc13,mutagenic
+2855-13-2,CC1(C)CC(N)CC(C)(CN)C1,non-mutagenic
+111-20-6,OC(=O)CCCCCCCCC(=O)O,non-mutagenic
+137-09-7,Nc1ccc(O)c(N)c1,mutagenic
+94470-50-5,OC1CCC(O)(CN(N=O)C(C(=O)O)C(=O)O)C(O)C1O,non-mutagenic
+87480-50-0,OC1C(O)c2c(Br)c3ccccc3cc2c4ccccc14,non-mutagenic
+91549-70-1,CN(C)CCNC(=O)c1ccc2nc3ccccc3c(N)c2c1,non-mutagenic
+6285-68-3,Cc1ccc2[nH]c(N)nc2c1,mutagenic
+60719-84-8,Nc1cc(cnc1O)c2ccncc2,non-mutagenic
+309-00-2,ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@H](C=C4)[C@@H]3[C@]1(Cl)C2(Cl)Cl,non-mutagenic
+17096-47-8,CN(CCO[N+](=O)[O-])[N+](=O)[O-],mutagenic
+59230-81-8,Cc1c2ccccc2c(CBr)c3c1ccc4ccccc34,mutagenic
+22349-59-3,Cc1ccc(C)c2c1ccc3ccccc23,mutagenic
+105467-77-4,C1CCc2c(C1)ccc3nc4ccc5ccccc5c4cc23,mutagenic
+NOCAS_M540,CC(=O)[C@@H](N=Nc1ccc(cc1Cl)c2ccc(N=N[C@H](C(=O)C)C(=O)Nc3ccccc3)c(Cl)c2)C(=O)Nc4ccccc4,non-mutagenic
+18691-97-9,CNC(=O)N(C)c1nc2ccccc2s1,non-mutagenic
+1728-32-1,COC1=CC=CC=CC1,mutagenic
+25057-89-0,CC(C)N1C(=O)c2ccccc2NS1(=O)=O,non-mutagenic
+74669-74-2,CC(CN=N#N)c1ccccc1,mutagenic
+10159-53-2,NP(=O)(O)N(CCCl)CCCl,mutagenic
+55610-00-9,O=C1Nc2cc3ccccc3c4c5OCOc5cc1c24,mutagenic
+6237-24-7,CN(C)CCCNc1c2ccccc2nc3cc(ccc13)[N+](=O)[O-],mutagenic
+115066-03-0,CCc1cccc2c3CCOC(C)(CC)c3[nH]c12,non-mutagenic
+529-20-4,Cc1ccccc1C=O,non-mutagenic
+90-33-5,CC1=CC(=O)Oc2cc(O)ccc12,non-mutagenic
+67-71-0,CS(=O)(=O)C,non-mutagenic
+7090-25-7,CN(N=O)C(=O)Oc1cccc2ccccc12,mutagenic
+51461-16-6,Cc1ccc2C(=O)c3c(cccc3[N+](=O)[O-])C(=O)c2c1[N+](=O)[O-],mutagenic
+28657-80-9,CCN1N=C(C(=O)O)C(=O)c2cc3OCOc3cc12,mutagenic
+6219-89-2,Cc1cc(N)ccc1c2ccc(O)cc2,mutagenic
+134959-56-1,Clc1ccc(COC(=O)c2cccc3cccnc23)cc1,non-mutagenic
+25148-26-9,Cc1c2ccccc2c(CCl)c3ccccc13,mutagenic
+27975-19-5,C[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2,non-mutagenic
+5385-75-1,c1ccc2c(c1)c3cc4ccccc4c5cc6ccccc6c2c35,mutagenic
+143922-98-9,CC(=O)Nc1cccc(N=[N+]([O-])c2cccc(NC(=O)C)c2C)c1C,non-mutagenic
+97136-66-8,Cc1ccc(\C=C\c2ccc(N)cc2)cc1,mutagenic
+619-15-8,Cc1cc(ccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+116-29-0,Clc1ccc(cc1)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl,non-mutagenic
+105837-00-1,[O-][N+](=O)c1ccc2nc3ccc(cc3nc2c1)[N+](=O)[O-],mutagenic
+506-77-4,ClC#N,non-mutagenic
+214-17-5,c1ccc2cc3c(ccc4c5ccccc5ccc34)cc2c1,non-mutagenic
+70140-82-8,CC(C)COP(=S)(OCC(C)C)SCCl,non-mutagenic
+96918-17-1,[O-][N+](=O)c1oc2c(c1)cc3ccc4cccc5ccc2c3c45,mutagenic
+680-31-9,CN(C)P(=O)(N(C)C)N(C)C,non-mutagenic
+88598-60-1,OC1C=Cc2cc3ccc4ccc(c5ccc(c2C1O)c3c45)[N+](=O)[O-],mutagenic
+17573-21-6,Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45,mutagenic
+623-15-4,CC(=O)\C=C\c1occc1,non-mutagenic
+2489-77-2,CNC(=S)N(C)C,non-mutagenic
+83621-06-1,C\C(=C(\OCCOc1ccc(Cl)cc1)/c2ccc(Cl)cc2Cl)\n3ccnc3,non-mutagenic
+160637-30-9,Cc1ccc2c(C)c3ccc4C(O)C(O)C=Cc4c3nc2c1,mutagenic
+84-61-7,O=C(OC1CCCCC1)c2ccccc2C(=O)OC3CCCCC3,non-mutagenic
+82389-37-5,O=C(C1OC1c2ccccc2)c3ccc(cc3)c4ccccc4,non-mutagenic
+61166-05-0,Cn1c2ccccc2c3cc(ccc13)[N+](=O)[O-],mutagenic
+1818-71-9,Nc1nc(O)nc2c1ncn2C3OC(CO)C(O)C3O,non-mutagenic
+612-60-2,Cc1ccc2cccnc2c1,mutagenic
+104-03-0,OC(=O)Cc1ccc(cc1)[N+](=O)[O-],mutagenic
+134523-00-5,CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccccc3)c(c4ccc(F)cc4)n1CCC(O)CC(O)CC(=O)O,non-mutagenic
+135086-96-3,CC(=O)Nc1ccc(\C=N\n2nnc3ccnc3c2O)cc1,mutagenic
+NOCAS_M113,CC(=O)c1cc(NC(=O)N)ccc1OC[C@H](O)CNC(C)(C)C,mutagenic
+111858-64-1,OC1COC(C(O)C1O)N(N=O)c2ccc(cc2)C(=O)O,mutagenic
+56362-05-1,CCOP(=O)(NC(C)CC)Oc1cc(C)ccc1[N+](=O)[O-],non-mutagenic
+1199-18-4,NCCc1cc(O)c(O)cc1O,mutagenic
+122-59-8,OC(=O)COc1ccccc1,non-mutagenic
+591-87-7,CC(=O)OCC=C,mutagenic
+577-19-5,[O-][N+](=O)c1ccccc1Br,mutagenic
+2212-67-1,CCSC(=O)N1CCCCCC1,non-mutagenic
+21829-25-4,COC(=C1C(C(=C(C)N=C1C)C(=O)OC)c2ccccc2[N+](=O)[O-])O,non-mutagenic
+109875-45-8,Nc1nc(nc2c1ncn2C3CC(O)C(CO)O3)c4ccc(cc4)[N+](=O)[O-],mutagenic
+874-86-2,ClCc1ccc(cc1)C#N,non-mutagenic
+140-08-9,ClCCOP(OCCCl)OCCCl,mutagenic
+90-94-8,CN(C)c1ccc(cc1)C(=O)c2ccc(cc2)N(C)C,mutagenic
+139953-76-7,Oc1ccc(\C=N\n2nnc3c4ccccc4nc3c2O)cc1,mutagenic
+2118-39-0,Nc1cc2c(O)c(N=Nc3ccc(N=Nc4ccc(cc4)S(=O)(=O)O)c5ccc(cc35)S(=O)(=O)O)c(cc2cc1S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+301-12-2,CCS(=O)CCSP(=O)(OC)OC,mutagenic
+2540-82-1,COP(=S)(OC)SCC(=O)N(C)C=O,non-mutagenic
+520-36-5,Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2,non-mutagenic
+1975-52-6,Cc1ccc(cc1C(=O)O)[N+](=O)[O-],mutagenic
+109897-79-2,OC1C=Cc2cc3cc(ccc3cc2C1O)[N+](=O)[O-],mutagenic
+13306-69-9,COP(=S)(OC)Oc1ccc(N)c(C)c1,mutagenic
+25590-58-3,C[CH-][N+](=O)[O-],non-mutagenic
+97461-39-7,CC(C)(C)OC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+123-11-5,COc1ccc(C=O)cc1,non-mutagenic
+313-80-4,c1cc2ccc3ccnc4ccc(c1)c2c34,mutagenic
+961-11-5,COP(=O)(OC)O\C(=C/Cl)\c1cc(Cl)c(Cl)cc1Cl,non-mutagenic
+612-58-8,Cc1cnc2ccccc2c1,mutagenic
+3544-23-8,COc1cc(ccc1N)N=Nc2ccccc2,mutagenic
+881-03-8,Cc1ccc2ccccc2c1[N+](=O)[O-],mutagenic
+52-51-7,OCC(Br)(CO)[N+](=O)[O-],non-mutagenic
+6281-23-8,OC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+90-00-6,CCc1ccccc1O,non-mutagenic
+52559-52-1,CCc1cccc(CC)c1NC(=O)CO,mutagenic
+90421-79-7,C(Oc1nsc2ccccc12)C3CO3,mutagenic
+89213-87-6,CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO,non-mutagenic
+503-30-0,C1COC1,mutagenic
+50283-78-8,CCN(CC)CCNc1ccc(COC(=O)c2occc2)c3Sc4ccccc4C(=O)c13,mutagenic
+78-88-6,ClCC(=C)Cl,mutagenic
+87633-43-0,COCC1CN(C)C2Cc3cn(C)c4cccc(C2=C1)c34,mutagenic
+NOCAS_M358,C[C@@H](CCN(C)C)N(C)C,non-mutagenic
+53219-95-7,OC(=O)CCC(=O)Nc1cc(Cl)cc(Cl)c1,non-mutagenic
+6164-98-3,CN(C)\C=N\c1ccc(Cl)cc1C,non-mutagenic
+143922-95-6,Cc1c(cccc1[N+](=O)[O-])N=O,non-mutagenic
+6271-79-0,Nc1ccc(cc1[N+](=O)[O-])c2ccc(N)c(c2)[N+](=O)[O-],mutagenic
+57576-44-0,CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5C1C(=O)OC,mutagenic
+1455-77-2,Nc1n[nH]c(N)n1,non-mutagenic
+581-29-3,Nc1ccc2cc3ccccc3nc2c1,mutagenic
+14698-29-4,CCN1C=C(C(=O)O)C(=O)c2cc3OCOc3cc12,mutagenic
+135086-90-7,Oc1c2nc3ccccc3c2nnn1\N=C\c4ccc(cc4)c5ccccc5,non-mutagenic
+124-18-5,CCCCCCCCCC,non-mutagenic
+6237-22-5,CN(C)CCCNc1c2ccccc2nc3ccc(cc13)[N+](=O)[O-],mutagenic
+NOCAS_M71,COc1cc(N[C@H](C)CCCN)c2ncccc2c1,mutagenic
+74550-97-3,O=C1CN(CCN2CC(=O)N(CN3CCOCC3)C(=O)C2)CC(=O)N1CN4CCOCC4,mutagenic
+87-84-3,ClC1C(Br)C(Br)C(Br)C(Br)C1Br,non-mutagenic
+4067-16-7,NCCNCCNCCNCCNCCN,mutagenic
+502-44-3,O=C1CCCCCO1,non-mutagenic
+108-43-0,Oc1cccc(Cl)c1,non-mutagenic
+39834-38-3,Cc1c2C3OC3c4ccccc4c2c(C)c5ccccc15,mutagenic
+73077-95-9,Oc1cc2OCOc2cc1N=O,mutagenic
+103-85-5,NC(=S)Nc1ccccc1,non-mutagenic
+1477-55-0,NCc1cccc(CN)c1,non-mutagenic
+539-48-0,NCc1ccc(CN)cc1,non-mutagenic
+122-40-7,CCCCC\C(=C\c1ccccc1)\C=O,non-mutagenic
+80556-89-4,OCCN(CC(=O)O)N=O,mutagenic
+129286-37-9,Fc1cccc2c3c(ccc12)c4cccc5cccc3c45,mutagenic
+113-92-8,CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2,non-mutagenic
+65089-17-0,Cc1cccc(C)c1Nc2cc(Cl)nc(SCC(=O)NCCO)n2,non-mutagenic
+1126-61-0,Oc1ccc(CC=C)cc1O,mutagenic
+105-48-6,CC(C)OC(=O)CCl,non-mutagenic
+2818-69-1,Cc1nc2cc(Cl)ccc2[nH]1,mutagenic
+108-95-2,Oc1ccccc1,non-mutagenic
+NOCAS_M489,CC[C@@H]([C@@H](C)O)[N+](=O)[O-],non-mutagenic
+3296-90-0,OCC(CO)(CBr)CBr,mutagenic
+6285-57-0,Nc1nc2ccc(cc2s1)[N+](=O)[O-],mutagenic
+19387-91-8,CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],mutagenic
+58152-03-7,CNC1C(O)C(CCC1(C)O)OC2C(O)C(OC3CC(CN)C(O)C(O)C3O)C(N)CC2NC(=O)C(O)CN,non-mutagenic
+36712-34-2,[O-][N+](=O)c1ccc(cc1)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-],mutagenic
+5857-92-1,Cc1ccc(cc1N)N=[N+]([O-])c2ccc(C)c(N)c2,mutagenic
+874-89-5,OCc1ccc(cc1)C#N,non-mutagenic
+104-90-5,CCc1ccc(C)nc1,non-mutagenic
+60877-99-8,[O-][N+](=O)c1ccc(\C=N\c2snc3ccccc23)cc1,mutagenic
+159092-70-3,[O-][N+](=O)c1ccc2c(c1)cc(c3ccccc23)[N+](=O)[O-],mutagenic
+477-84-9,COc1c(C=O)c(O)cc2C(=O)c3ccccc3C(=O)c12,non-mutagenic
+102-96-5,[O-][N+](=O)\C=C\c1ccccc1,mutagenic
+2244-16-8,CC(=C)[C@@H]1CC=C(C)C(=O)C1,non-mutagenic
+522-40-7,CC\C(=C(\CC)/c1ccc(OP(=O)(O)O)cc1)\c2ccc(OP(=O)(O)O)cc2,non-mutagenic
+568-75-2,Cc1c2ccccc2c(CO)c3ccc4ccccc4c13,mutagenic
+163275-57-8,Fc1cnc2c(ccc3ccccc23)c1,non-mutagenic
+1874-12-0,CCOC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+114480-41-0,CC(=O)Nc1nc2c3cccnc3cc(C)c2n1C,mutagenic
+96-23-1,OC(CCl)CCl,mutagenic
+100490-36-6,NC1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4F,mutagenic
+5002-47-1,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,non-mutagenic
+141-75-3,CCCC(=O)Cl,mutagenic
+1456-55-9,COc1c(Cl)cc2c(N(C)C3N4C(=O)C5(C)SSC4(C(O)C23O)C(=O)N5C)c1OC,non-mutagenic
+1928-43-4,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl,non-mutagenic
+2349-67-9,Nc1nnc(S)s1,non-mutagenic
+70634-28-5,CC(C)(C)c1cc(ccc1[N+](=O)[O-])c2ccccc2,non-mutagenic
+83-07-8,CN1N(C(=O)C(=C1C)N)c2ccccc2,non-mutagenic
+302-17-0,OC(O)C(Cl)(Cl)Cl,mutagenic
+73-31-4,COc1ccc2[nH]cc(CCNC(=O)C)c2c1,non-mutagenic
+60599-38-4,CC(=O)CN(CC(=O)C)N=O,mutagenic
+126371-00-4,[O-][N+](=O)c1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,mutagenic
+91991-19-4,ClCC(=O)Nc1snc2ccc(Cl)cc12,mutagenic
+60-56-0,Cn1ccnc1S,non-mutagenic
+120302-30-9,OCCc1c[nH]c2cc(ccc12)[N+](=O)[O-],mutagenic
+110-65-6,OCC#CCO,non-mutagenic
+501-52-0,OC(=O)CCc1ccccc1,non-mutagenic
+86674-51-3,O=Nc1ccc2ccc3cccc4ccc1c2c34,mutagenic
+90866-04-9,Cc1ccc(NCC2(O)OCC(O)C(O)C2O)cc1,non-mutagenic
+10595-95-6,CCN(C)N=O,mutagenic
+141-04-8,CC(C)COC(=O)CCCCC(=O)OCC(C)C,non-mutagenic
+65-86-1,OC(=O)c1cc(O)nc(O)n1,non-mutagenic
+NOCAS_M70,C(CCOC[C@H]1CO1)COC[C@H]2CO2,mutagenic
+148193-34-4,COc1nsc2ccc(OCC3CO3)cc12,mutagenic
+16301-26-1,CCN=[N+]([O-])CC,non-mutagenic
+91991-21-8,CCCC(=O)Nc1snc2ccc(Cl)cc12,non-mutagenic
+98-15-7,FC(F)(F)c1cccc(Cl)c1,non-mutagenic
+155379-81-0,CC(C)c1cc(N)cc(c1N)[N+](=O)[O-],non-mutagenic
+121-90-4,[O-][N+](=O)c1cccc(c1)C(=O)Cl,mutagenic
+607-91-0,COc1cc(CC=C)cc2OCOc12,non-mutagenic
+57491-68-6,Nc1ccccc1SCSc2ccccc2N,mutagenic
+16219-98-0,CN(N=O)c1ccccn1,mutagenic
+6344-66-7,Nc1ccc2Cc3ccccc3c2c1,mutagenic
+136587-13-8,NCCCNCCCCN(CCCN)N(O)N=O,mutagenic
+4003-94-5,[O-][N+](=O)c1ccc(\C=C\c2ccccc2)cc1,mutagenic
+513-37-1,CC(=CCl)C,mutagenic
+78914-74-6,CN(C)c1ccc(cc1)N=Nc2ccccc2COC(=O)C,mutagenic
+462-95-3,CCOCOCC,non-mutagenic
+NOCAS_M366,C[C@@H]1CC[C@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@H]5CC=C6C[C@H](CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]7O)N2C1,non-mutagenic
+59865-13-3,CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,non-mutagenic
+101-02-0,O(P(Oc1ccccc1)Oc2ccccc2)c3ccccc3,non-mutagenic
+123-28-4,CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,non-mutagenic
+92-55-7,CC(=O)OC(OC(=O)C)c1oc(cc1)[N+](=O)[O-],mutagenic
+2160-93-2,CC(C)(C)N(CCO)CCO,non-mutagenic
+199536-64-6,OC1OC(=O)C(=C1CBr)Br,mutagenic
+220168-41-2,COc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,mutagenic
+85-60-9,CCCC(c1cc(c(O)cc1C)C(C)(C)C)c2cc(c(O)cc2C)C(C)(C)C,non-mutagenic
+120693-41-6,CCc1c2ccccc2cc3c4C5OC5C(O)C(O)c4ccc13,mutagenic
+125-33-7,CCC1(C(=O)NCNC1=O)c2ccccc2,mutagenic
+138835-34-4,[O-][N+](=O)c1ccc2ccc3c4ccccc4[n+]([O-])c5ccc1c2c35,mutagenic
+89786-04-9,CC1(Cn2ccnn2)C(N3C(CC3=O)S1(=O)=O)C(=O)O,non-mutagenic
+13603-07-1,C[C@H]1CCCN(C1)N=O,mutagenic
+1947-37-1,CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(Cc3ccccc3)C(=O)N,non-mutagenic
+637-92-3,CCOC(C)(C)C,non-mutagenic
+33372-39-3,OCCN(CCO)c1nc(nc2ccccc12)c3ccc(s3)[N+](=O)[O-],mutagenic
+103-80-0,ClC(=O)Cc1ccccc1,mutagenic
+101901-08-0,CCC1(CC(=O)O)OCCc2c1[nH]c3c(cccc23)C(C)O,non-mutagenic
+70-11-1,BrCC(=O)c1ccccc1,non-mutagenic
+54755-21-4,Cc1ccc2cccc(c2c1)[N+](=O)[O-],mutagenic
+611-22-3,Cc1ccccc1NO,mutagenic
+1135-24-6,COc1cc(\C=C\C(=O)O)ccc1O,non-mutagenic
+21416-67-1,CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,non-mutagenic
+77996-03-3,CN1c2ccccc2C(=O)c3c(O)cc4OC(Cc4c13)C5(C)CO5,mutagenic
+112575-91-4,O=C1C=C2c3cc4ccccc4cc3c5cccc(C1=O)c25,mutagenic
+57-63-6,CC12CCC3C(CCc4cc(O)ccc34)C1CCC2(O)C#C,non-mutagenic
+75-83-2,CCC(C)(C)C,non-mutagenic
+213-46-7,c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc34,mutagenic
+159092-76-9,[O-][N+](=O)c1cccc2c1cc(c3cccc(c23)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+NOCAS_M21,C[C@@H](O)CN(C[C@H](O)CO)N=O,mutagenic
+7779-77-3,CC(C)COC(=O)c1ccccc1N,non-mutagenic
+357204-49-0,COc1cccc(c1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,mutagenic
+509-93-3,CC1CCC2C(OC(=O)C2=C)C3(C)C1C=CC3=O,non-mutagenic
+70021-98-6,[O-][N+](=O)c1ccc2ccc3c4ccccc4cc5ccc1c2c35,mutagenic
+139347-89-0,Cc1c(C)c2c3C4OC4C(O)C(O)c3ccc2c5ccccc15,mutagenic
+120812-48-8,[O-][N+](=O)c1ccc2c3ccccc3c4c(ccc5ccc1c2c45)[N+](=O)[O-],mutagenic
+23434-96-0,COC(=O)C(N)Cc1ccc(Cl)cc1,non-mutagenic
+NOCAS_M290,N1[C@@H]2[C@H]1c3c(c4ccccc24)c5ccccc5c6ccccc36,mutagenic
+61434-48-8,COc1cc2C(=O)c3ccccc3C(=O)c2c(OC)c1CO,non-mutagenic
+114460-39-8,Cc1nc2ccc3ccc4ccc(O)cc4c3c2n1C,mutagenic
+42924-53-8,COc1ccc2cc(CCC(=O)C)ccc2c1,non-mutagenic
+16156-53-9,CC(C)COS(=O)(=O)C,mutagenic
+528-45-0,OC(=O)c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+89784-39-4,CC(=O)N[C@@H](CS\C(=C(/Cl)\C(=C(Cl)Cl)Cl)\Cl)C(=O)O,mutagenic
+2381-21-7,Cc1ccc2ccc3cccc4ccc1c2c34,mutagenic
+4164-28-7,CN(C)[N+](=O)[O-],mutagenic
+101-14-4,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,mutagenic
+88847-41-0,OC1C2OC2c3c(ccc4c3ccc5ccc(O)cc45)C1O,mutagenic
+153117-10-3,CCCCN(CC(CO)OCc1ccccc1)N=O,mutagenic
+146795-29-1,Cc1ccc(NC(=O)c2csc(c2)[N+](=O)[O-])cc1,mutagenic
+64920-31-6,O[C@@H]1C=Cc2c(ccc3c2ccc4ccccc34)[C@H]1O,mutagenic
+2892-51-5,OC1=C(O)C(=O)C1=O,non-mutagenic
+107534-94-1,C[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCCc5ccc(cc5)N(CCCl)CCCl,mutagenic
+20846-00-8,CC(=[N+]([O-])[O-])C,mutagenic
+60883-97-8,Cc1ccc(cc1)S(=O)(=O)N2C3C2c4ccccc4c5ccccc35,mutagenic
+4637-56-3,ONc1cc[n+]([O-])c2ccccc12,mutagenic
+138580-46-8,CC1=CC(=O)c2[nH]c(C)c3c4ccccc4nc3c2C1=O,mutagenic
+159092-72-5,[O-][N+](=O)c1ccc2ccc3cccc(c3c2c1)[N+](=O)[O-],mutagenic
+510-15-6,CCOC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,non-mutagenic
+109380-31-6,CCOC(=O)C(C#N)c1snc2c(cccc12)[N+](=O)[O-],mutagenic
+66789-80-8,OC(=O)CC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O,non-mutagenic
+4251-89-2,CCN(CCCl)CCCNc1c2ccccc2nc3c1ccc4ccccc34,mutagenic
+1194-65-6,Clc1cccc(Cl)c1C#N,non-mutagenic
+57835-92-4,[O-][N+](=O)c1cc2cccc3ccc4cccc1c4c23,mutagenic
+65445-60-5,Cl[C@H]1CCCN(C1)N=O,mutagenic
+30489-67-9,Cn1c(N)nc2cc3ccccc3cc12,mutagenic
+192705-54-7,CC(=O)Nc1ccc2c3cc(O)ccc3c4cccc1c24,mutagenic
+13195-64-7,CC(C)OC(=O)CC(=O)OC(C)C,non-mutagenic
+1193-24-4,Oc1cc(O)ncn1,non-mutagenic
+84434-45-7,Cc1ccccc1N=Nc2ccc(N)c(C)c2N,mutagenic
+35203-91-9,NS(=O)(=O)c1cccc2cccnc12,non-mutagenic
+349-95-1,OCc1ccc(cc1)C(F)(F)F,non-mutagenic
+634-90-2,Clc1cc(Cl)c(Cl)c(Cl)c1,non-mutagenic
+6112-76-1,Sc1[nH]cnc2ncnc12,mutagenic
+139627-44-4,Cc1cccc2c1cc(C)c3c4C5OC5C(O)C(O)c4ccc23,mutagenic
+645-00-1,[O-][N+](=O)c1cccc(I)c1,non-mutagenic
+120-61-6,COC(=O)c1ccc(cc1)C(=O)OC,non-mutagenic
+20970-16-5,NNc1nncc2ncccc12,mutagenic
+860-22-0,Oc1c([nH]c2ccc(cc12)S(=O)(=O)O)C3=Nc4ccc(cc4C3=O)S(=O)(=O)O,non-mutagenic
+56413-75-3,NNc1ccccc1[N+](=O)[O-],mutagenic
+87-60-5,Cc1c(N)cccc1Cl,non-mutagenic
+107-87-9,CCCC(=O)C,non-mutagenic
+160543-02-2,Cc1c2ccc3ccccc3c2nc4ccc(CO)cc14,mutagenic
+1195-92-2,CC(=C)C1CCC2(C)OC2C1,non-mutagenic
+51-12-7,O=C(CCNNC(=O)c1ccncc1)NCc2ccccc2,mutagenic
+134874-62-7,[O-][N+](=O)c1cc(c2c3ccccc3c4cccc5ccc1c2c45)[N+](=O)[O-],mutagenic
+120-58-1,C\C=C\c1ccc2OCOc2c1,non-mutagenic
+80984-67-4,N1C2C1c3cc4c(cc3c5ccccc25)C6NC6c7ccccc47,mutagenic
+80-56-8,CC1=CC[C@H]2C[C@@H]1C2(C)C,non-mutagenic
+119143-41-8,OC1C=Cc2ccc3ncccc3c2C1O,non-mutagenic
+18708-70-8,[O-][N+](=O)c1c(Cl)cc(Cl)cc1Cl,non-mutagenic
+16069-36-6,C1CCC2OCCOCCOC3CCCCC3OCCOCCOC2C1,non-mutagenic
+136911-37-0,CN1CCN=N1,mutagenic
+5332-73-0,COCCCN,non-mutagenic
+612-62-4,Clc1ccc2ccccc2n1,non-mutagenic
+105777-13-7,OC1C=CC2=C(C1O)c3cccc4cccc2c34,mutagenic
+67019-21-0,CCCC(=O)Nc1snc2ccccc12,non-mutagenic
+5989-27-5,CC(=C)[C@H]1CCC(=CC1)C,non-mutagenic
+134-81-6,O=C(C(=O)c1ccccc1)c2ccccc2,non-mutagenic
+13177-27-0,Nc1cccc2c3cccc4cccc(c12)c34,mutagenic
+139259-96-4,CC(=O)ON(OCc1ccc(Cl)cc1)C(=O)c2ccccc2,mutagenic
+120-23-0,OC(=O)COc1ccc2ccccc2c1,non-mutagenic
+2177-18-6,C=COC(=O)C=C,non-mutagenic
+119-64-2,C1CCc2ccccc2C1,non-mutagenic
+7235-40-7,C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C,mutagenic
+24602-86-6,CCCCCCCCCCCCCN1CC(C)OC(C)C1,non-mutagenic
+580-19-8,Nc1ccc2cccnc2c1,mutagenic
+772-43-0,N\C(=N/O)\c1oc(cc1)[N+](=O)[O-],mutagenic
+191-24-2,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,mutagenic
+126831-76-3,BrCc1ccc2c3cccc4cccc(c2c1)c34,mutagenic
+106-94-5,CCCBr,non-mutagenic
+61-57-4,[O-][N+](=O)c1cnc(s1)N2CCNC2=O,mutagenic
+633-96-5,Oc1ccc2ccccc2c1N=Nc3ccc(cc3)S(=O)(=O)O,non-mutagenic
+NOCAS_M587,CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)OC[C@H](CC)CCCC,non-mutagenic
+141-43-5,NCCO,non-mutagenic
+143-27-1,CCCCCCCCCCCCCCCCN,non-mutagenic
+16169-17-8,ONc1ccccc1c2ccccc2,mutagenic
+125239-65-8,COc1cc2nc3cc(N)ccc3nc2cc1N,mutagenic
+16757-82-7,Cc1cc2ccc3cc4ccccc4c5ccc(c1)c2c35,mutagenic
+50474-48-1,ONc1ncnc2c1ncn2Cc3ccccc3,mutagenic
+141890-75-7,Nc1nc2c(ccc3ncccc23)s1,mutagenic
+220168-56-9,CC(C)(C)c1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,mutagenic
+125276-71-3,OC1C2OC2c3c(ccc4nc5c(ccc6ccccc56)cc34)C1O,non-mutagenic
+476-57-3,COc1cc(O)c2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2c1,mutagenic
+84-75-3,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,non-mutagenic
+3351-31-3,Cc1ccc2ccc3c4ccccc4ccc3c2c1,mutagenic
+113163-22-7,OC1C2OC2c3c(ccc4cccnc34)C1O,mutagenic
+126572-78-9,OC\C(=C(\Cl)/C(=O)O)\C(Cl)Cl,mutagenic
+51-18-3,C1CN1c2nc(nc(n2)N3CC3)N4CC4,mutagenic
+146795-48-4,CN(C(=O)c1csc(c1)[N+](=O)[O-])c2ccccc2,mutagenic
+111-14-8,CCCCCCC(=O)O,non-mutagenic
+3468-63-1,Oc1ccc2ccccc2c1N=Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-],mutagenic
+102421-85-2,OC1=C(O)C23CCCCC2(O3)c4cc5ccc6ccccc6c5nc14,non-mutagenic
+90-46-0,OC1c2ccccc2Oc3ccccc13,mutagenic
+25953-06-4,CCN(CC)c1ccc(N=O)c(O)c1,non-mutagenic
+64099-25-8,COc1nsc2c(cccc12)[N+](=O)[O-],mutagenic
+115688-97-6,CN1CCC=C2C1CCc3sc(N)nc23,mutagenic
+NOCAS_M487,CC(C)(N)[C@@H]1CC[C@](C)(N)CC1,non-mutagenic
+132742-03-1,[O-][N+](=O)c1ccc2ccc3cc4CCC=Cc4c5ccc1c2c35,mutagenic
+29964-84-9,CC(C)CCCCCCCOC(=O)C(=C)C,non-mutagenic
+129-03-3,CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1,non-mutagenic
+99-57-0,Nc1cc(ccc1O)[N+](=O)[O-],mutagenic
+106626-55-5,CN(C)CCNC(=O)c1cccc2nc3ccccc3cc12,mutagenic
+75-12-7,NC=O,non-mutagenic
+3025-42-1,CCN(CC)c1ccc(cc1)N=Nc2ccc(cc2Cl)[N+](=O)[O-],mutagenic
+52-52-8,NC1(CCCC1)C(=O)O,non-mutagenic
+207-08-9,c1ccc2cc3c(cc2c1)c4cccc5cccc3c45,mutagenic
+5737-13-3,O=C1c2cccc3ccc4cccc1c4c23,mutagenic
+19727-83-4,[O-][N+](=O)c1ccc2CCNc2c1,mutagenic
+135086-94-1,COc1ccc(\C=N\n2nnc3c4ccccc4nc3c2O)cc1,mutagenic
+109-99-9,C1CCOC1,non-mutagenic
+72755-25-0,CC1C(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC(=O)C1=C)C23,non-mutagenic
+104226-21-3,Cc1cc(ccc1N=Nc2ccc(N)cc2)N(CCO)CCO,non-mutagenic
+99-73-0,BrCC(=O)c1ccc(Br)cc1,non-mutagenic
+99523-61-2,CCCC(=O)Nc1snc2ccc(C)cc12,non-mutagenic
+33956-49-9,C\C=C\C=C\CCCCCCCO,non-mutagenic
+111712-48-2,CC(C)(Br)C(Br)COP(=O)(OCC(Br)C(C)(C)Br)OCC(Br)C(C)(C)Br,non-mutagenic
+62966-21-6,CC(=O)CC(=O)\C=C\C(=O)O,non-mutagenic
+19900-72-2,CCc1cc(Cc2cc(C)c(N)c(CC)c2)cc(C)c1N,non-mutagenic
+NOCAS_M267,CC(=C[C@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(=C2C)CC=C)C1(C)C)C,mutagenic
+95-50-1,Clc1ccccc1Cl,non-mutagenic
+94-62-2,O=C(\C=C\C=C\c1ccc2OCOc2c1)N3CCCCC3,non-mutagenic
+67019-19-6,ClCC(=O)Nc1snc2ccccc12,mutagenic
+107-99-3,CN(C)CCCl,mutagenic
+109-77-3,N#CCC#N,non-mutagenic
+99585-29-2,Oc1cccc2Cc3cc(ccc3c12)[N+](=O)[O-],mutagenic
+3671-71-4,ON(C(=O)c1ccccc1)c2ccc3c(Cc4ccccc34)c2,mutagenic
+111-46-6,OCCOCCO,non-mutagenic
+64-77-7,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,non-mutagenic
+462-06-6,Fc1ccccc1,mutagenic
+2371-42-8,CC1(C)C2CCC1(C)C(C)(O)C2,non-mutagenic
+115781-40-3,Cc1cnc2ccc3c(nc(NS(=O)(=O)O)n3C)c2n1,non-mutagenic
+4074-88-8,C=CC(=O)OCCOCCOC(=O)C=C,non-mutagenic
+122-97-4,OCCCc1ccccc1,non-mutagenic
+70249-46-6,OCc1ccc2c3ccccc3c4cccc1c24,non-mutagenic
+610-88-8,CCC(C)C1NC(=O)C(=C1O)C(=O)C,non-mutagenic
+16757-80-5,Cc1cc2cccc3ccc4cc5ccccc5c1c4c23,mutagenic
+759-94-4,CCCN(CCC)C(=O)SCC,non-mutagenic
+684-93-5,CN(N=O)C(=O)N,mutagenic
+NOCAS_M142,C=CC(=O)N(C[C@H]1CO1)C[C@H]2CO2,mutagenic
+NOCAS_M285,C[C@@H]1CNC[C@@H](C)O1,mutagenic
+100-47-0,N#Cc1ccccc1,non-mutagenic
+106636-50-4,Cc1ccc(cc1)c2nc3SCCn3c2[N+](=O)[O-],mutagenic
+159092-78-1,[O-][N+](=O)c1ccc2c(cc3c(cccc3c2c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+123-30-8,Nc1ccc(O)cc1,non-mutagenic
+104-83-6,ClCc1ccc(Cl)cc1,non-mutagenic
+79455-30-4,CC(CNC(=O)c1cccnc1)NC(=O)c2cccnc2,non-mutagenic
+1070-11-7,CC[C@H](CO)NCCN[C@H](CC)CO,non-mutagenic
+7467-29-0,Cc1ccccc1N=Nc2cc(C)c(N)cc2N,mutagenic
+122-19-0,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,non-mutagenic
+36508-80-2,CN1C(CCC1=O)c2ccc[n+]([O-])c2,non-mutagenic
+2997-92-4,CC(C)(N=NC(C)(C)C(=N)N)C(=N)N,mutagenic
+155164-66-2,ClC1=C(Cl)C(=O)N(N=C1)C(=O)c2ccccc2,non-mutagenic
+2608-48-2,[O-][N+](=O)c1ccc(\C=C\C=C\C=O)cc1,mutagenic
+880-93-3,Cc1ccc(c2ccccc12)[N+](=O)[O-],mutagenic
+93-15-2,COc1ccc(CC=C)cc1OC,non-mutagenic
+23045-35-4,Nc1c2ccccc2nc3ccc(cc13)[N+](=O)[O-],mutagenic
+86-73-7,C1c2ccccc2c3ccccc13,non-mutagenic
+151455-09-3,COc1cc(OC)c2cc(c3c(cc4OCOc4c3c2c1)C(=O)O)[N+](=O)[O-],non-mutagenic
+2782-57-2,Oc1nc(Cl)nc(Cl)n1,non-mutagenic
+22338-69-8,CC12CCCC(C)(C1CCC34CC(CCC23)C(=C)C4O)C(=O)O,non-mutagenic
+28564-83-2,CC1=C(O)C(=O)C(O)CO1,mutagenic
+95-78-3,Cc1ccc(C)c(N)c1,mutagenic
+13558-31-1,Nc1ccc2c(c3ccccc3C(=O)O)c4ccc(N)cc4[o+]c2c1,non-mutagenic
+38914-96-4,ClCCNCCCNc1c2ccccc2nc3ccccc13,mutagenic
+155164-57-1,ClC1=C(Cl)C(=O)N(N=C1)S(=O)(=O)c2ccccc2,non-mutagenic
+74407-28-6,CSCC(NC(=O)C(C)(C)SC)C(=O)O,non-mutagenic
+68688-87-9,Cc1ccc2cc3c4C=C[C@@H](O)[C@H](O)c4ccc3c5CCc1c25,mutagenic
+77121-90-5,COC1C(N)CC(OC2CC(O)(Cc3c(O)c4C(=O)c5cccc(OC)c5C(=O)c4c(O)c23)C(=O)CO)OC1C,mutagenic
+33069-62-4,CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C,non-mutagenic
+35212-22-7,CC(C)Oc1ccc2C(=O)C(=COc2c1)c3ccccc3,non-mutagenic
+16156-54-0,CCC(C)OS(=O)(=O)C,mutagenic
+594-42-3,ClSC(Cl)(Cl)Cl,mutagenic
+581-47-5,c1ccc(nc1)c2ccncc2,mutagenic
+94-36-0,O=C(OOC(=O)c1ccccc1)c2ccccc2,non-mutagenic
+99-61-6,[O-][N+](=O)c1cccc(C=O)c1,mutagenic
+98-51-1,Cc1ccc(cc1)C(C)(C)C,non-mutagenic
+NOCAS_M237,C[C@@H]1CCCCN1CCCNCC(=O)Nc2c(C(=O)c3ccccc3F)c(C)nn2C,mutagenic
+64-86-8,COC1=CC=C2C(=CC1=O)[C@@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C,non-mutagenic
+70403-81-5,COc1ccc2c(c1)C(=O)c3nccc4cc(OC)c(OC)c2c34,mutagenic
+52517-34-7,CN1CC(CBr)CC2C1Cc3c[nH]c4cccc2c34,mutagenic
+81316-80-5,[O-][N+](=O)c1ccc2c3cc4ccccc4cc3c5cccc1c25,mutagenic
+145531-24-4,COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccc(cc24)N=N#N,mutagenic
+NOCAS_M273,C[C@@H](O)c1cc2ccc3cccc4ccc(c1)c2c34,mutagenic
+839-90-7,OCCN1C(=O)N(CCO)C(=O)N(CCO)C1=O,non-mutagenic
+78-95-5,CC(=O)CCl,non-mutagenic
+101-20-2,Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1,non-mutagenic
+99-08-1,Cc1cccc(c1)[N+](=O)[O-],non-mutagenic
+50-48-6,CN(C)CCC=C1c2ccccc2CCc3ccccc13,non-mutagenic
+105836-99-5,[O-][N+](=O)c1ccc2nc3c(cccc3nc2c1)[N+](=O)[O-],mutagenic
+199536-62-4,BrCC1=C(Br)C(=O)OC1,mutagenic
+98046-73-2,ONc1cnc2c(c1)nc3ccccn23,mutagenic
+38514-71-5,Nc1nc(cs1)c2oc(cc2)[N+](=O)[O-],mutagenic
+16529-56-9,CC(C=C)C#N,non-mutagenic
+72-48-0,Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O,mutagenic
+111574-85-7,N[C@@H](CCC(=O)N[C@@H](CSC(=C(Cl)Cl)Cl)C(=O)NCC(=O)O)C(=O)O,mutagenic
+17423-48-2,Nc1cccc2ccc3ccccc3c12,non-mutagenic
+523-44-4,Oc1ccc(N=Nc2ccc(cc2)S(=O)(=O)O)c3ccccc13,non-mutagenic
+303-34-4,CO[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(=C/C)\C)[C@@H]12)C(C)(C)O,mutagenic
+92072-09-8,[O-][N+](=O)c1ccc2c3cccc4ccc(c(c5cccc1c25)c34)[N+](=O)[O-],mutagenic
+118174-26-8,CC(C)(C)OC(=O)N\N=C\C1=CN(O)c2ccccc2N1O,mutagenic
+119-47-1,Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(O)c(c1)C(C)(C)C,non-mutagenic
+95933-72-5,N\C(=N/O)\c1ccc(O)c(O)c1,mutagenic
+81-77-6,Oc1c2ccccc2c(O)c3c1ccc4nc5c6C(=O)c7ccccc7C(=O)c6ccc5nc34,non-mutagenic
+6375-16-2,CC(=O)Nc1ccc(C)c(N)c1,mutagenic
+130536-46-8,C1Cc2cccnc2C3OC13,non-mutagenic
+70140-81-7,CCOP(=S)(OCC(C)C)SCCl,non-mutagenic
+1071-83-6,OC(=O)CNCP(=O)(O)O,non-mutagenic
+1126-76-7,C(Cc1ccccc1)C2CO2,mutagenic
+99-94-5,Cc1ccc(cc1)C(=O)O,non-mutagenic
+50935-04-1,CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)C,mutagenic
+108963-23-1,ClCCC(Br)CBr,non-mutagenic
+64432-06-0,CC1OC(OC2C(O)C(O)C(CO)OC2OC34CCC5C6(C)CCCC(C)(C6CCC5(CC3=C)C4)C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)C(O)C1O,non-mutagenic
+68162-38-9,COC(=O)\C(=C\c1oc(Br)cc1)\[N+](=O)[O-],non-mutagenic
+3420-97-1,CCOc1ccc(cc1)N=O,mutagenic
+128879-32-3,CN(C)CCN1C=CN(C)C1\C=N\O,non-mutagenic
+NOCAS_M300,ClC[C@H](Cl)CBr,mutagenic
+585-71-7,CC(Br)c1ccccc1,non-mutagenic
+89-98-5,Clc1ccccc1C=O,non-mutagenic
+55090-44-3,CCCCCCCCCCCCN(C)N=O,mutagenic
+18434-08-7,CCCCCCC(CCCC)COc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(OCC(CCCC)CCCCCC)cc4,non-mutagenic
+119-32-4,Cc1ccc(N)cc1[N+](=O)[O-],mutagenic
+NOCAS_M268,ClC[C@H]1CO1,mutagenic
+1326-03-0,CCN(CC)c1ccc2C(=C3C=CC(=[N+](CC)CC)C=C3Oc2c1)c4ccccc4C(=O)O,non-mutagenic
+150366-18-0,COCC1CN(C(=O)O1)c2ccc3nc(sc3c2)C(O)CCC#N,non-mutagenic
+80-63-7,COC(=O)C(=C)Cl,mutagenic
+24954-53-8,CNC(=O)ON(C(=O)NC)C(=O)NC,non-mutagenic
+133740-20-2,COc1cc(O)c2c(O)c3C(=O)OC(=Cc3c(OC)c2c1)C,mutagenic
+2564-83-2,CC1(C)CCCC(C)(C)N1O,non-mutagenic
+119143-42-9,C1Cc2c(ccc3ncccc23)C4OC14,non-mutagenic
+789-47-9,Nc1ccc2c(ccc3c4ccccc4ccc23)c1,mutagenic
+111-76-2,CCCCOCCO,non-mutagenic
+103124-59-0,CCOC(=O)C(=NNc1ccc(cc1OC)c2ccc(NN=C(C(=O)OCC)C(=O)OCC)c(OC)c2)C(=O)OCC,non-mutagenic
+1248-18-6,Oc1ccc2ccccc2c1N=Nc3ccc4ccccc4c3S(=O)(=O)O,non-mutagenic
+86-59-9,OC(=O)c1cccc2cccnc12,non-mutagenic
+83-95-4,COc1ccc2c(OC)c3CCOc3nc2c1OC,mutagenic
+303-45-7,CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O,non-mutagenic
+41934-47-8,CCN(CC)c1ccc2C(=CC(=O)Oc2c1)C(F)(F)F,non-mutagenic
+192705-53-6,CC(=O)Nc1ccc2c3ccc(O)cc3c4cccc1c24,mutagenic
+106636-49-1,[O-][N+](=O)c1c(nc2SCCn12)c3ccc(Cl)cc3,mutagenic
+34801-16-6,Nc1nc(cs1)c2ccc(s2)[N+](=O)[O-],mutagenic
+66-97-7,O=C1Oc2cc3occc3cc2C=C1,non-mutagenic
+122587-22-8,COC(=O)c1oc(c(Cl)c1Cl)[N+](=O)[O-],mutagenic
+14064-55-2,[O-][N+](=O)c1ccc(\C=C\c2ccc(Cl)cc2)cc1,mutagenic
+NOCAS_M110,COC(=O)[C@]12O[C@@]1(C)[C@@](C)(O)OC2=O,mutagenic
+924-16-3,CCCCN(CCCC)N=O,mutagenic
+74494-65-8,COc1cc(O)c2C(=O)c3c(OC)cc4OC5OCCC5c4c3Oc2c1OC,non-mutagenic
+9005-65-6,CCCCCCCC\C=C\CCCCCCCC(=O)OCCOCC1(OCCOC)OCC(OCCOC)C1OCCOC,non-mutagenic
+101-61-1,CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1,mutagenic
+584-48-5,[O-][N+](=O)c1ccc(Br)c(c1)[N+](=O)[O-],mutagenic
+32861-85-1,COc1cc(Oc2ccc(Cl)cc2Cl)cc(c1)[N+](=O)[O-],non-mutagenic
+2185-92-4,Nc1ccccc1c2ccccc2,mutagenic
+622-96-8,CCc1ccc(C)cc1,non-mutagenic
+188970-83-4,Oc1cccc2c1c(cc3[nH]c4ccc5ccccc5c4c23)[N+](=O)[O-],mutagenic
+163275-61-4,Fc1ccc2ccc3cccnc3c2c1,mutagenic
+145627-68-5,OC1C=Cc2c(ccc3c4CCCc4ccc23)C1O,mutagenic
+106323-85-7,[O-][N+](=O)c1ccc(c2ccc(c(c2)[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-],mutagenic
+NOCAS_M64,CC(=C[C@H]1[C@H](C(=O)OCc2oc(CC#C)cc2)C1(C)C)C,mutagenic
+133762-81-9,Nc1nc(Cl)c2ncn(CC(O)CN=N#N)c2n1,mutagenic
+86-95-3,Oc1cc(O)c2ccccc2n1,mutagenic
+102-07-8,O=C(Nc1ccccc1)Nc2ccccc2,non-mutagenic
+39860-12-3,Cc1ccc2c(c1)nc(N)n2C,mutagenic
+121-39-1,CCOC(=O)[C@@H]1O[C@H]1c2ccccc2,non-mutagenic
+79-08-3,OC(=O)CBr,mutagenic
+158729-29-4,Clc1cc(Cl)cc(NS(=O)(=O)c2cccc3cccnc23)c1,non-mutagenic
+109-78-4,OCCC#N,non-mutagenic
+159092-67-8,[O-][N+](=O)c1ccc2ccc3c(cccc3c2c1)[N+](=O)[O-],mutagenic
+79-44-7,CN(C)C(=O)Cl,mutagenic
+166546-19-6,CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6)N(CCCl)CCCl,non-mutagenic
+52-86-8,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3,non-mutagenic
+70458-92-3,CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3,mutagenic
+18636-89-0,[O-][n+]1cc2ccccc2cn1,non-mutagenic
+77-65-6,CCC(Br)(CC)C(=O)NC(=O)N,non-mutagenic
+69658-14-6,CCOC(=O)CSc1ccc2c3ccccc3C(=O)c4cccc1c24,mutagenic
+NOCAS_M33,CC(=O)Nc1ccc(cc1)[C@H]2O[C@H]2C(=O)c3ccccc3,mutagenic
+61734-88-1,CCN(CCCO)N=O,mutagenic
+133762-86-4,NC1=NC(=O)N(CC(O)CN=N#N)C=C1,mutagenic
+25013-15-4,Cc1ccc(C=C)cc1,non-mutagenic
+108893-54-5,CC(=O)OC1C2CC(C)(C)CC2=C(C=O)C3(CC13C)C=O,non-mutagenic
+3989-90-0,[O-][N+](=O)c1ccc2c(ccc3c4ccccc4ccc23)c1,mutagenic
+7704-40-7,Nc1ccc2nc3ccc(N)cc3nc2c1,mutagenic
+NOCAS_M79,C[C@@H]1c2ccccc2c3ccc(C)cc13,mutagenic
+26946-33-8,Nc1ccc(Cc2ccc(N)cc2[N+](=O)[O-])c(c1)[N+](=O)[O-],mutagenic
+53-86-1,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3,non-mutagenic
+69533-68-2,[O-][N+](=O)c1ccc2c(CCc3cc(ccc23)[N+](=O)[O-])c1,mutagenic
+150446-04-1,Cc1c(Cn2ccnc2)c3cc(ccc3n1Cc4ccccc4)[N+](=O)[O-],mutagenic
+146795-45-1,[O-][N+](=O)c1cccc(NC(=O)c2csc(c2)[N+](=O)[O-])c1,mutagenic
+627-18-9,OCCCBr,mutagenic
+2210-28-8,CCCOC(=O)C(=C)C,non-mutagenic
+105467-67-2,Oc1cccc2c1ccc3nc4ccc5ccccc5c4cc23,non-mutagenic
+NOCAS_M390,CCCC[C@@H](CC)COP(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC,non-mutagenic
+117929-12-1,[O-][N+](=O)c1cc2CCc3cc(cc4ccc(c1)c2c34)[N+](=O)[O-],mutagenic
+80-46-6,CCC(C)(C)c1ccc(O)cc1,non-mutagenic
+127-18-4,ClC(=C(Cl)Cl)Cl,non-mutagenic
+114717-14-5,NC(Cn1ccnc1)C(=O)O,mutagenic
+28108-99-8,CC(C)c1ccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc1,non-mutagenic
+37574-47-3,O1C2C1c3cc4ccccc4c5ccc6cccc2c6c35,mutagenic
+779-02-2,Cc1c2ccccc2cc3ccccc13,mutagenic
+109-43-3,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,non-mutagenic
+50648-96-9,CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,non-mutagenic
+35281-34-6,C1Cc2ccc3cc4CCCc5ccc6cc(C1)c2c3c6c45,mutagenic
+27113-22-0,CCCCCCCC(=O)CCc1ccc(O)c(OC)c1,non-mutagenic
+3311-98-6,[O-][N+](=O)c1cnc(NC(=O)NCCCl)s1,mutagenic
+84-64-0,CCCCOC(=O)c1ccccc1C(=O)OC2CCCCC2,non-mutagenic
+114460-41-2,CCc1nc2c(ccc3ccc4ccc(O)cc4c23)[nH]1,mutagenic
+88-95-9,ClC(=O)c1ccccc1C(=O)Cl,mutagenic
+19655-56-2,CCc1cccc2cccnc12,mutagenic
+330-54-1,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,mutagenic
+95-74-9,Cc1ccc(N)cc1Cl,mutagenic
+602-87-9,[O-][N+](=O)c1ccc2CCc3cccc1c23,mutagenic
+952-23-8,Nc1ccc2cc3ccc(N)cc3nc2c1,mutagenic
+24143-08-6,CC(=O)NC1=NC(=NOC1)c2oc(cc2)[N+](=O)[O-],mutagenic
+2255-50-7,COc1c2ccoc2nc3c(O)cccc13,mutagenic
+75453-80-4,OC1C=CC=CC1O,mutagenic
+599-64-4,CC(C)(c1ccccc1)c2ccc(O)cc2,non-mutagenic
+138835-36-6,[O-][N+](=O)c1ccc2ccc3c4ccccc4nc5ccc1c2c35,mutagenic
+130-26-7,Oc1c(I)cc(Cl)c2cccnc12,non-mutagenic
+1513-65-1,Fc1cccc(F)n1,non-mutagenic
+149022-16-2,Cc1nccc2c3ccc(O)cc3[nH]c12,mutagenic
+59-50-7,Cc1cc(O)ccc1Cl,non-mutagenic
+61734-90-5,CCCCN(CC(=O)CC)N=O,mutagenic
+92-88-6,Oc1ccc(cc1)c2ccc(O)cc2,non-mutagenic
+7144-65-2,C(Oc1ccccc1c2ccccc2)C3CO3,mutagenic
+24280-93-1,COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)O,mutagenic
+873-75-6,OCc1ccc(Br)cc1,non-mutagenic
+54292-59-0,OCCN(CCO)c1ccc(cc1)N=Nc2cccnc2,non-mutagenic
+129541-01-1,COC(=O)CNC(=O)C(CSCCCl)NC(=O)CCC(N)C(=O)O,mutagenic
+86-40-8,C[n+]1c2cc(N)ccc2cc3ccc(N)cc13,mutagenic
+98033-24-0,Cc1oc2c(ccc3ccc4ccc(O)cc4c23)n1,mutagenic
+72848-48-7,[O-][N+](=O)c1ccc2nc3cc(ccc3nc2c1)[N+](=O)[O-],mutagenic
+83504-80-7,O=Nc1ccc(Sc2ccccc2)cc1,mutagenic
+92-24-0,c1ccc2cc3cc4ccccc4cc3cc2c1,mutagenic
+115-77-5,OCC(CO)(CO)CO,non-mutagenic
+63166-73-4,CC1COC2(CC1OC(=O)\C=C\c3ccccc3)OC4CC(CCC4C25CO5)C(=O)OC6OC(C)C(O)C(OC(=O)C)C6OC7OC(C)C(O)C(OC(=O)C)C7O,non-mutagenic
+108-11-2,CC(C)CC(C)O,non-mutagenic
+126420-95-9,Cc1cc(C)c(CN2C3C2c4ccccc4c5ccccc35)c(C)c1,mutagenic
+188107-71-3,Cc1cc(c(C)c2c3ccccc3n(C)c12)[N+](=O)[O-],mutagenic
+484-08-2,COc1cc2nc3occc3c(OC)c2cc1OC,mutagenic
+6068-96-8,CCCOO,mutagenic
+24099-25-0,COc1c(OCC2OC2(C)C)ccc3c(OC)c4ccoc4nc13,non-mutagenic
+51938-16-0,CN(CCCCO)N=O,mutagenic
+112022-09-0,CN(C)CCNC(=O)C1=CC=CN2C(=O)c3ccccc3N=C12,mutagenic
+38965-71-8,OC(=O)c1cc2OCOc2c3c4cccc(O)c4cc(c13)[N+](=O)[O-],mutagenic
+89-83-8,CC(C)c1ccc(C)cc1O,non-mutagenic
+17479-19-5,CC(C)C1(NC(=O)C2CC3C(Cc4c[nH]c5cccc3c45)N(C)C2)OC6(O)C7CCCN7C(=O)C(Cc8ccccc8)N6C1=O,non-mutagenic
+92911-19-8,CNc1ccc(cc1)N=Nc2ccc3ncsc3c2,mutagenic
+91642-47-6,CCCCCOC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+304-20-1,NNc1nncc2ccccc12,mutagenic
+2206-89-5,ClCCOC(=O)C=C,mutagenic
+5910-89-4,Cc1nccnc1C,non-mutagenic
+25148-68-9,CNc1ccccc1N,mutagenic
+141511-29-7,[O-][N+](=O)c1ccc2c(CCc3c4CCCCc4ccc23)c1,mutagenic
+127924-00-9,OC(CC(=O)OCCBr)(CC(=O)OCCBr)C(=O)OCCBr,mutagenic
+3778-73-2,ClCCN[P@]1(=O)OCCCN1CCCl,mutagenic
+15088-70-7,CCOC(=O)CNC(=O)CBr,non-mutagenic
+526-75-0,Cc1cccc(O)c1C,non-mutagenic
+NOCAS_M354,CC[C@H](O)CN,non-mutagenic
+36519-91-2,Clc1ccc(CC2CO2)cc1,mutagenic
+105-45-3,COC(=O)CC(=O)C,non-mutagenic
+17886-23-6,CCN1CCN=N1,mutagenic
+16048-37-6,O=C1c2ccccc2C(=O)c3c(cccc13)[N+]#N,mutagenic
+99520-64-6,O1C2C1c3ccc4c5ccccc5c6cc7cccc2c7c3c46,mutagenic
+94-82-6,OC(=O)CCCOc1ccc(Cl)cc1Cl,non-mutagenic
+59-02-9,CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1,non-mutagenic
+1748-81-8,CC(=O)CCC1C2CC3C(CC12C)OC(=O)C3=C,non-mutagenic
+148-65-2,CN(C)CCN(Cc1ccc(Cl)s1)c2ccccn2,non-mutagenic
+594-71-8,CC(C)(Cl)[N+](=O)[O-],mutagenic
+4457-41-4,[O-][N+](=O)c1ccc(COC(=O)c2ccccc2)cc1,mutagenic
+555-66-8,CCCCC\C=C\C(=O)CCc1ccc(O)c(OC)c1,mutagenic
+63-74-1,Nc1ccc(cc1)S(=O)(=O)N,non-mutagenic
+504-29-0,Nc1ccccn1,non-mutagenic
+24549-06-2,CCc1cccc(C)c1N,mutagenic
+619-89-6,OC(=O)\C=C\c1ccc(cc1)[N+](=O)[O-],mutagenic
+6795-23-9,COc1cc2OC3OC=CC3(O)c2c4OC(=O)C5=C(CCC5=O)c14,mutagenic
+38915-14-9,CCN(CCCl)CCCNc1c2ccccc2nc3c(OC)cccc13,mutagenic
+612-64-6,CCN(N=O)c1ccccc1,non-mutagenic
+39208-00-9,CN(C)c1ccc(cc1)N=Nc2ccc(C=O)cc2,mutagenic
+75607-61-3,NC(CCC(=O)NC(CSCCCl)NC(=O)CC(=O)O)C(=O)O,mutagenic
+47165-04-8,NC(=N)c1ccc(cc1)c2cc3ccc(cc3[nH]2)C(=N)N,non-mutagenic
+97-24-5,Oc1ccc(Cl)cc1Sc2cc(Cl)ccc2O,non-mutagenic
+78914-75-7,CN(C)c1ccc(cc1)N=Nc2ccc(COC(=O)C)cc2,mutagenic
+55676-18-1,CC(=O)Nc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1,non-mutagenic
+106532-60-9,CC(=O)\N=C\1/SN(C(=O)C)c2ccc(cc12)[N+](=O)[O-],mutagenic
+148749-29-5,CC(=O)OC1(CCC2C3C(CCC12C)C4(C)C5CC5C(=O)C=C4C6(Cl)CC36)C(=O)C,non-mutagenic
+100924-64-9,OS(=O)(=O)OCc1cc2ccccc2c3ccc4ccccc4c13,mutagenic
+31297-82-2,OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc3C(=O)c4ccccc4C(=O)c3c2O,mutagenic
+139259-91-9,COc1ccc(CON(OC(=O)C)C(=O)c2ccccc2)cc1,mutagenic
+33703-08-1,CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C,non-mutagenic
+533-30-2,Nc1ccc2ncsc2c1,mutagenic
+311-45-5,CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-],mutagenic
+135294-99-4,OCc1cccc2c3cccc4cccc(c12)c34,non-mutagenic
+108278-72-4,NC(=O)N(CCCC(=O)O)N=O,mutagenic
+272-16-2,c1ccc2sncc2c1,non-mutagenic
+118745-11-2,ON(C=O)c1ccc(\C=C\c2ccccc2)cc1,mutagenic
+NOCAS_M324,CN1CC[C@@H](CN2c3ccccc3Sc4ccccc24)C1,non-mutagenic
+33953-73-0,Oc1c2ccccc2c3ccc4cccc5ccc1c3c45,mutagenic
+51938-15-9,CCCCN(CC(=O)C)N=O,mutagenic
+56-40-6,NCC(=O)O,non-mutagenic
+593-08-8,CCCCCCCCCCCC(=O)C,non-mutagenic
+151910-74-6,OC1C=Cc2c(ccc3cc4c5C=CC(O)C(O)c5ccc4cc23)C1O,non-mutagenic
+4273-73-8,COC(=O)\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)\C)\C,non-mutagenic
+108354-48-9,Cc1cc2nccnc2c3nc(N)n(C)c13,mutagenic
+89-25-8,CC1=NN(C(=O)C1)c2ccccc2,non-mutagenic
+NOCAS_M102,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)c(C(=O)O)c4C(=O)C=CN1c24,mutagenic
+51-98-9,CC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C#C,non-mutagenic
+32425-83-5,O=C1CCc2ccc3c(ccc4ccccc34)c12,mutagenic
+131862-17-4,CN(C)CCNC(=O)c1cc2ccccc2c3cccnc13,mutagenic
+138805-30-8,Cc1ccc(N)cc1N=[N+]([O-])c2cc(N)ccc2C,mutagenic
+110-83-8,C1CCC=CC1,non-mutagenic
+105427-00-7,CC1(CO1)C(=O)NCc2ccccc2,mutagenic
+129286-36-8,Fc1ccc2c3c(ccc4ccccc34)c5cccc1c25,mutagenic
+2415-85-2,CC(=O)CC(=O)Nc1ccc(C)cc1,non-mutagenic
+35287-69-5,COC(=O)C12Oc3ccc(c(O)c3C(=C1C(=O)CC(C)C2O)O)c4ccc5OC6(C(O)C(C)CC(=O)C6=C(O)c5c4O)C(=O)OC,non-mutagenic
+NOCAS_M569,C[C@H]1C[C@H](CC(C)(C)C1)OC(=O)c2ccccc2O,non-mutagenic
+999-55-3,C=CCOC(=O)C=C,non-mutagenic
+393-52-2,Fc1ccccc1C(=O)Cl,mutagenic
+1025-15-6,C=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O,non-mutagenic
+127183-64-6,Nc1ccc2c(no[n+]2[O-])n1,mutagenic
+150445-99-1,[O-][N+](=O)c1cccc(CO\N=C\c2nc3cc(ccc3n2Cc4ccc(F)cc4)[N+](=O)[O-])c1,non-mutagenic
+94223-87-7,Cc1ccc2nc3c(cc2c1)c4cccc5cccc3c45,non-mutagenic
+NOCAS_M538,CCC[C@](C)(COC(=O)N)COC(=O)NC(C)C,non-mutagenic
+27354-18-3,CC(C)Nc1cccc2C(=O)c3ccccc3C(=O)c12,mutagenic
+68-12-2,CN(C)C=O,non-mutagenic
+26328-53-0,[O-][N+](=O)c1ccc(Nc2ccc(cc2)N=C=S)cc1,non-mutagenic
+91254-97-6,Oc1cc2ccc(c3ccc4cccc1c4c23)[N+](=O)[O-],mutagenic
+133960-21-1,COC(=O)c1oc(NOC(=O)C)c(c2ccccc2)c1c3ccccc3,non-mutagenic
+149996-82-7,CCN(C=O)N=O,mutagenic
+80-13-7,OC(=O)c1ccc(cc1)S(=O)(=O)N(Cl)Cl,mutagenic
+3333-62-8,O=C1Oc2cc(ccc2C=C1c3ccccc3)n4nc5ccc6ccccc6c5n4,non-mutagenic
+50649-06-4,OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc3ccc(Cl)cc3Cl,non-mutagenic
+98-83-9,CC(=C)c1ccccc1,non-mutagenic
+1010-93-1,Cc1ncc([N+](=O)[O-])n1CC(=O)O,mutagenic
+19077-98-6,CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2,non-mutagenic
+97-88-1,CCCCOC(=O)C(=C)C,non-mutagenic
+7241-98-7,COc1cc2OC3OCCC3c2c4OC(=O)C5=C(CCOC5=O)c14,non-mutagenic
+553-97-9,CC1=CC(=O)C=CC1=O,non-mutagenic
+NOCAS_M63,O[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,mutagenic
+130-01-8,C\C=C\1/CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23,non-mutagenic
+507-70-0,CC1(C)C2CCC1(C)C(O)C2,non-mutagenic
+99523-57-6,Cc1ccc2nsc(NC(=O)CCl)c2c1,mutagenic
+166546-18-5,CCN(CCCl)c1ccc(cc1)c2nc3cc(ccc3[nH]2)c4nc5cc(ccc5[nH]4)N6CCN(C)CC6,non-mutagenic
+141899-13-0,COc1cc2OC3(C)OC4OC4C3(C)c2c5OC(=O)C6=C(CCC6=O)c15,non-mutagenic
+NOCAS_M551,CCCC[C@@H](CC)COC(=O)c1ccc(C(=O)OC[C@H](CC)CCCC)c(c1)C(=O)OC[C@H](CC)CCCC,non-mutagenic
+69658-16-8,OS(=O)(=O)c1ccc(Oc2ccc3c4ccccc4C(=O)c5cccc2c35)cc1,mutagenic
+131-12-4,COc1c(OC)c2occc2c3OC(=O)C=Cc13,non-mutagenic
+51330-27-9,CC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(OC3OC4CCC5(C)C(CCC6(C)C5CC=C7C8CC(C)(C)CC(O)C8(C)CCC67C)C4(C)CO)C(=O)O)C(O)C(O)C1O,non-mutagenic
+4671-93-6,N#C[Se]Cc1ccccc1,mutagenic
+940-14-7,[O-][N+](=O)c1ccc(OC=C)cc1,mutagenic
+118745-13-4,CCC(=O)N(O)c1ccc2ccccc2c1,mutagenic
+107-31-3,COC=O,non-mutagenic
+33779-70-3,C[n+]1c(c2ccc(N)cc2)c3cc(N)ccc3c4ccc(N)cc14,mutagenic
+60768-66-3,[O-][N+](=O)c1ccc2sncc2c1,mutagenic
+687-47-8,CCOC(=O)[C@H](C)O,non-mutagenic
+1162-65-8,COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14,mutagenic
+557-11-9,NC(=O)NCC=C,mutagenic
+64532-97-4,CCCCCCCCCc1ccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc1,non-mutagenic
+98-87-3,ClC(Cl)c1ccccc1,mutagenic
+111990-50-2,C(Cc1cccc2ccccc12)C3CO3,mutagenic
+55556-91-7,O=NN1CCC(=O)CC1,mutagenic
+491-35-0,Cc1ccnc2ccccc12,mutagenic
+138835-35-5,[O-][N+](=O)c1ccc2ccc3nc4ccccc4c5ccc1c2c35,mutagenic
+140-64-7,NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1,non-mutagenic
+989-38-8,CCNc1cc2OC3=CC(=NCC)C(=CC3=C(c4ccccc4C(=O)OCC)c2cc1C)C,non-mutagenic
+23165-19-7,C[N+]1(C)CCOCC1,non-mutagenic
+2650-18-2,CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)O)C=C3)c5ccccc5S(=O)(=O)O,mutagenic
+141-46-8,OCC=O,non-mutagenic
+66212-60-0,O[C@@H]1[C@H]2O[C@H]2c3cc4ccc5cccc6ccc(c3[C@@H]1O)c4c56,mutagenic
+98911-23-0,CC(=O)N(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2ccc(Oc3ccc(Cl)cc3)cc2,mutagenic
+41037-13-2,Cc1cc(cc2ccccc12)[N+](=O)[O-],mutagenic
+1107-26-2,C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)\C=O,non-mutagenic
+102822-04-8,[O-][N+](=O)c1ccc2C(=O)C(=O)c3cccc4ccc1c2c34,mutagenic
+72869-86-4,CC(CCNC(=O)OCCOC(=O)C(=C)C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)C,non-mutagenic
+598-78-7,CC(Cl)C(=O)O,non-mutagenic
+2397-76-4,CC(=C)C(=O)OCC(C)(C)C,non-mutagenic
+120812-47-7,[O-][N+](=O)c1ccc2c3CCCCc3c4cccc5ccc1c2c45,mutagenic
+188699-17-4,COc1nc2cc(cc(CBr)c2nc1OC)[N+](=O)[O-],mutagenic
+60872-63-1,C\C=C/1\CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(C)CCC(OC1=O)C2=O,mutagenic
+1669-70-1,CC1(CO1)c2ccc(Cl)cc2,mutagenic
+84-17-3,C\C=C(\C(=C\C)\c1ccc(O)cc1)/c2ccc(O)cc2,non-mutagenic
+746-53-2,[O-][N+](=O)c1cc2C(=O)c3cc(cc(c3c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+NOCAS_M561,CCCC[C@@H](CC)CNC[C@H](CC)CCCC,non-mutagenic
+NOCAS_M403,CCOC(=O)[C@@H]1O[C@]1(C)c2ccccc2,non-mutagenic
+61756-39-6,CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,non-mutagenic
+99333-90-1,Oc1c(cc2ccc3cccc4ccc1c2c34)[N+](=O)[O-],mutagenic
+9002-92-0,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,non-mutagenic
+18640-74-9,CC(C)Cc1nccs1,mutagenic
+109415-89-6,CCOC(=O)C(C)(C#N)c1snc2ccc(cc12)[N+](=O)[O-],mutagenic
+5326-87-4,BrCC(=O)Nc1ccccc1,non-mutagenic
+452-06-2,Nc1nc2ncnc2c[nH]1,non-mutagenic
+1565-94-2,CC(=C)C(=O)OCC(O)COc1ccc(cc1)C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2,non-mutagenic
+61421-82-7,COc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,mutagenic
+68299-98-9,OCC(=O)N(O)c1ccc(Cl)cc1,non-mutagenic
+1874-22-2,[O-][N+](=O)c1oc(\C=C\C=O)cc1,mutagenic
+28361-96-8,NC(CSCCCl)C(=O)O,mutagenic
+98151-92-9,Nc1ccc2ccc3c4ccccc4cc5ccc1c2c35,mutagenic
+16053-71-7,Cc1c2C(O)C(O)c3ccccc3c2cc4ccccc14,mutagenic
+22056-82-2,CCOCC=O,non-mutagenic
+540-49-8,Br\C=C\Br,mutagenic
+2113-57-7,Brc1cccc(c1)c2ccccc2,non-mutagenic
+36504-66-2,O1[C@@H]2C=Cc3cc4ccc5cccc6ccc(c3[C@H]12)c4c56,mutagenic
+NOCAS_M517,O[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+](=O)[O-],non-mutagenic
+1734-79-8,[O-][N+](=O)c1ccc(\C=C\C=O)cc1,mutagenic
+106671-90-3,[O-][N+](=O)c1ccc(cc1)c2nc3sccn3c2N=O,mutagenic
+10061-01-5,ClC\C=C/Cl,mutagenic
+64224-21-1,CC1=C(SSC1=S)c2cnccn2,non-mutagenic
+125372-28-3,Cn1c(N=N#N)nc2ccc3ncccc3c12,mutagenic
+126-07-8,COC1=CC(=O)C[C@@H](C)[C@]12Oc3c(Cl)c(OC)cc(OC)c3C2=O,non-mutagenic
+28995-89-3,[O-][N+](=O)c1cc(c2c(cc(cc2c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+NOCAS_M394,CCC[C@@H](C)C[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O,non-mutagenic
+134998-72-4,CCC(CCC(=O)C)COC(=O)CCCCC(=O)O,non-mutagenic
+5598-53-8,NC(CC(=O)O)C(=O)O,non-mutagenic
+109-64-8,BrCCCBr,non-mutagenic
+78-94-4,CC(=O)C=C,mutagenic
+591-12-8,CC1=CCC(=O)O1,non-mutagenic
+26049-70-7,NNc1nc(cs1)c2ccc(cc2)[N+](=O)[O-],mutagenic
+99-55-8,Cc1ccc(cc1N)[N+](=O)[O-],mutagenic
+302-84-1,NC(CO)C(=O)O,non-mutagenic
+79-14-1,OCC(=O)O,non-mutagenic
+2429-71-2,COc1cc(ccc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)O)c4ccc(N=Nc5cc(c6ccccc6c5O)S(=O)(=O)O)c(OC)c4,non-mutagenic
+505-22-6,C1COCOC1,mutagenic
+123-32-0,Cc1cnc(C)cn1,non-mutagenic
+947-72-8,Clc1cc2ccccc2c3ccccc13,mutagenic
+NOCAS_M56,N1[C@@H]2[C@H]1c3ccccc3c4c2ccc5ccccc45,mutagenic
+104-46-1,COc1ccc(\C=C\C)cc1,non-mutagenic
+54235-20-0,Oc1cc2c3ccccc3c4cccc(c1[N+](=O)[O-])c24,mutagenic
+478-45-5,OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1,non-mutagenic
+102408-27-5,CN(C)c1nc2c3cccnc3ccc2n1C,mutagenic
+50-49-7,CN(C)CCCN1c2ccccc2CCc3ccccc13,non-mutagenic
+13436-58-3,Cn1cc2cccc(c2n1)[N+](=O)[O-],mutagenic
+192-97-2,c1ccc2c(c1)c3cccc4ccc5cccc2c5c34,mutagenic
+13171-00-1,CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C,non-mutagenic
+29590-42-9,CC(C)CCCCCOC(=O)C=C,non-mutagenic
+89-40-7,[O-][N+](=O)c1ccc2C(=O)NC(=O)c2c1,mutagenic
+2531-84-2,Cc1ccc2c(ccc3ccccc23)c1,mutagenic
+78468-34-5,Nc1cc(ccc1CO)[N+](=O)[O-],mutagenic
+1649-18-9,Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3,non-mutagenic
+143343-83-3,COc1ccc(CNCC(O)COc2ccc3nc(O)ccc3c2)cc1OC,non-mutagenic
+9002-86-2,CCC(Cl)CC(Cl)CC(C)Cl,non-mutagenic
+64507-38-6,OC(=O)c1cc(Br)cc2cccnc12,non-mutagenic
+13010-10-1,CCCCCN(N=O)C(=N)N[N+](=O)[O-],mutagenic
+116374-67-5,CN(C)CCCNc1c2ccccc2nc3c(ccc(c13)[N+](=O)[O-])N(C)C,mutagenic
+18774-09-9,CC1(OO)c2ccccc2c3ccccc13,mutagenic
+2213-63-0,Clc1nc2ccccc2nc1Cl,non-mutagenic
+64920-33-8,OC1C(O)c2ccc3c(ccc4ccccc34)c2C5OC15,mutagenic
+5405-53-8,[O-][N+](=O)c1ccc2c(Cc3cc(ccc23)[N+](=O)[O-])c1,mutagenic
+610-28-6,OC(=O)c1cc(ccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+2400-17-1,CNc1snc2ccccc12,non-mutagenic
+121808-62-6,OC(=O)C1CSCN1C(=O)C2CCC(=O)N2,non-mutagenic
+55691-69-5,[O-][N+](=O)c1ccc2c3ccccc3c4ccc(c1c24)[N+](=O)[O-],mutagenic
+83053-58-1,CCCOc1cc2C(=O)CCc2c3ccc4ccccc4c13,non-mutagenic
+145438-96-6,CNC(=O)c1c(ncn1C)N(C)N=O,non-mutagenic
+33419-42-0,COc1cc(cc(OC)c1O)C2C3C(COC3=O)C(OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26,non-mutagenic
+499-12-7,OC(=O)C\C(=C\C(=O)O)\C(=O)O,non-mutagenic
+130536-40-2,OC1C=Cc2cccnc2C1O,non-mutagenic
+95840-05-4,OC1C=CC2OC2C1O,mutagenic
+10373-78-1,CC1(C)C2CCC1(C)C(=O)C2=O,non-mutagenic
+135086-93-0,Oc1c2nc3ccccc3c2nnn1\N=C\c4ccc(Cl)cc4,mutagenic
+147151-61-9,CC12CCC3C(CCC4CC(CCC34C)OC(=O)\C=C\c5cccc(c5)N(CCCl)CCCl)C1CCC(=O)N2,mutagenic
+513-88-2,CC(=O)C(Cl)Cl,mutagenic
+NOCAS_M35,C[C@@H](O)CN(C[C@@H](C)O)N=O,mutagenic
+80789-74-8,OS(=O)(=O)c1ccc2NC(=O)C(=O)c2c1,mutagenic
+119613-13-7,CCCC(=O)OCc1cccc(c1)[N+](=O)[O-],non-mutagenic
+112022-05-6,CN(C)CCNC(=O)c1cccc2cc3ccccc3cc12,mutagenic
+112309-61-2,CC1=C(Cl)C(=O)OC1O,mutagenic
+244-63-3,c1ccc2c(c1)[nH]c3cnccc23,mutagenic
+NOCAS_M270,N[C@H](CS)C(=O)O,mutagenic
+619-23-8,[O-][N+](=O)c1cccc(CCl)c1,mutagenic
+NOCAS_M157,CCN(CC)CCC[C@@H](C)Nc1cc(OC)cc2cccnc12,mutagenic
+80-54-6,CC(CC=O)c1ccc(cc1)C(C)(C)C,non-mutagenic
+120388-69-4,O=Nc1ccc2ccc3c4ccccc4cc5ccc1c2c35,mutagenic
+58-14-0,CCc1nc(N)nc(N)c1c2ccc(Cl)cc2,non-mutagenic
+5443-49-2,Br\C(=C/c1ccccc1)\C=O,mutagenic
+627-93-0,COC(=O)CCCCC(=O)OC,non-mutagenic
+61996-71-2,OS(=O)(=O)Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35,non-mutagenic
+2465-27-2,CN(C)c1ccc(cc1)C(=N)c2ccc(cc2)N(C)C,mutagenic
+4097-53-4,Oc1c(cc(cc1[N+](=O)[O-])c2ccccc2)[N+](=O)[O-],mutagenic
+65945-06-4,Oc1ccc2c(ccc3c4ccccc4ccc23)c1,mutagenic
+279242-17-0,CC(C)(C)c1ccc(cc1)c2ccc(cc2)N=O,mutagenic
+77094-11-2,Cc1cc2ncccc2c3nc(N)n(C)c13,mutagenic
+3764-01-0,Clc1cc(Cl)nc(Cl)n1,non-mutagenic
+1064-48-8,Nc1c(N=Nc2ccc(cc2)[N+](=O)[O-])c(cc3cc(c(N=Nc4ccccc4)c(O)c13)S(=O)(=O)O)S(=O)(=O)O,mutagenic
+610-67-3,CCOc1ccccc1[N+](=O)[O-],mutagenic
+71382-44-0,N1C2C1c3cc4ccccc4cc3c5ccccc25,mutagenic
+NOCAS_M159,C=C[C@H]1CO1,mutagenic
+1212-29-9,S=C(NC1CCCCC1)NC2CCCCC2,non-mutagenic
+5633-20-5,CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2,non-mutagenic
+106532-61-0,CCC(=O)\N=C\1/SN(C(=O)CC)c2ccc(cc12)[N+](=O)[O-],mutagenic
+98-37-3,Nc1cc(ccc1O)S(=O)(=O)O,non-mutagenic
+2082-79-3,CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,non-mutagenic
+35001-52-6,CCOc1ccc(cc1NC(=O)C(=O)Nc2ccccc2CC)C(C)(C)C,non-mutagenic
+75-17-2,ON=C,non-mutagenic
+773-76-2,Oc1c(Cl)cc(Cl)c2cccnc12,non-mutagenic
+95186-19-9,Nc1nc(c(CCO)c2ncnn12)c3ccccc3,non-mutagenic
+37853-59-1,Brc1cc(Br)c(OCCOc2c(Br)cc(Br)cc2Br)c(Br)c1,non-mutagenic
+142534-71-2,CC1(C(Cl)Cl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl,non-mutagenic
+67410-22-4,Nc1ccc2ccc3ccccc3c2n1,mutagenic
+31555-54-1,ClC(=C1OC(=O)C(=C1Cl)Cl)Cl,mutagenic
+6730-83-2,CC12CCCC(C)(C1CCC34CC(CCC23)C(=C)C4)C(=O)O,non-mutagenic
+141691-42-1,Cn1c(N)nc2ccc(cc12)C#N,mutagenic
+1689-84-5,Oc1c(Br)cc(cc1Br)C#N,non-mutagenic
+921-14-2,CC(C)N(N)C(C)C,mutagenic
+119914-60-2,CC1CN(CCN1)c2cc3N(C=C(C(=O)O)C(=O)c3c(C)c2F)C4CC4,non-mutagenic
+674-82-8,C=C1CC(=O)O1,non-mutagenic
+172374-58-2,CC(=O)Nc1ccc(Oc2ccc(cc2)N(O)C(=O)C)cc1,mutagenic
+NOCAS_M452,CCCC[C@@H](CC)COCCCN,non-mutagenic
+NOCAS_M299,Cn1c(ncc1[N+](=O)[O-])[C@H]2NC(CO)(CO)CO2,mutagenic
+145439-03-8,CNc1ncn(C)c1C(=O)N(C)N=O,mutagenic
+1066-40-6,C[Si](C)(C)O,non-mutagenic
+329-71-5,Oc1cc(ccc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+119-90-4,COc1cc(ccc1N)c2ccc(N)c(OC)c2,mutagenic
+5862-77-1,CCOc1ccc(N)cc1N,mutagenic
+159092-68-9,[O-][N+](=O)c1cccc2c3ccccc3cc(c12)[N+](=O)[O-],mutagenic
+106428-28-8,CC12CCCC(C)(C1CCC34CC(O)(CCC23)C(=C)C4=O)C(=O)O,mutagenic
+157730-36-4,Cn1c(N)nc2nc3ccncc3cc12,non-mutagenic
+581-50-0,c1ccc(nc1)c2cccnc2,mutagenic
+88133-11-3,CCOCCc1c(nc(N)n2ncnc12)c3ccccc3,non-mutagenic
+98736-51-7,COC(=O)c1ccc(CN(C)N=O)cc1,non-mutagenic
+107759-11-5,CCOC(=O)N(N=O)C(CCC=O)c1cccnc1,mutagenic
+486-56-6,CN1C(CCC1=O)c2cccnc2,non-mutagenic
+14170-43-5,Nc1cc(c2cccc(c2c1)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+150-90-3,OC(=O)CCC(=O)O,non-mutagenic
+634-91-3,Nc1cc(Cl)c(Cl)c(Cl)c1,non-mutagenic
+129927-37-3,CCNCC#CC(C)(C)OC(=O)C(O)(C1CCCCC1)c2ccccc2,non-mutagenic
+106-58-1,CN1CCN(C)CC1,non-mutagenic
+95933-74-7,N\C(=N/O)\c1cc(O)c(O)c(O)c1,mutagenic
+124-40-3,CNC,non-mutagenic
+87-83-2,Cc1c(Br)c(Br)c(Br)c(Br)c1Br,non-mutagenic
+NOCAS_M44,O[C@@H]1c2ccccc2c3ccc(cc13)[N+](=O)[O-],mutagenic
+98114-61-5,OCCCN=N,mutagenic
+75-07-0,CC=O,non-mutagenic
+335-76-2,OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,non-mutagenic
+93673-34-8,O1C2C1c3cc4cc5ccccc5cc4c6cccc2c36,mutagenic
+107-19-7,OCC#C,mutagenic
+117929-13-2,[O-][N+](=O)c1cc2CCc3cc(cc4CCc(c1)c2c34)[N+](=O)[O-],mutagenic
+62018-89-7,OCCCCN(CCO)N=O,mutagenic
+60878-02-6,[O-][N+](=O)c1oc(\C=N\c2snc3ccccc23)cc1,mutagenic
+173216-45-0,OCC(CN=N#N)Cc1ccccc1,mutagenic
+118326-90-2,Brc1ccc2C3CCCCC3C=Cc2c1,non-mutagenic
+52547-00-9,Cc1cc(N)sn1,mutagenic
+330-55-2,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,mutagenic
+87009-12-9,OC(CN=N#N)CN1C=CC(=O)NC1=O,mutagenic
+86-30-6,O=NN(c1ccccc1)c2ccccc2,non-mutagenic
+33813-20-6,S=C1SSC2=NCCN12,non-mutagenic
+NOCAS_M347,COC(=O)[C@H]([C@H]1CCCCN1)c2ccccc2,non-mutagenic
+18458-01-0,Cc1ccc(CC2CO2)cc1,mutagenic
+105-60-2,O=C1CCCCCN1,non-mutagenic
+76180-96-6,Cn1c(N)nc2c3cccnc3ccc12,mutagenic
+NOCAS_M16,C[C@@H](O)CN(C)N=O,mutagenic
+91254-96-5,Oc1cc2cccc3ccc4c(ccc1c4c23)[N+](=O)[O-],mutagenic
+115085-17-1,O1C=CC=Cc2c1c3cc4ccccc4cc3c5ccccc25,mutagenic
+82789-18-2,OC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4,non-mutagenic
+91575-29-0,CC(=O)Nc1ccc(Cc2ccc(NC(=O)C)c(Cl)c2)cc1Cl,mutagenic
+84987-77-9,ClCCOC\C(=C/Cl)\Cl,mutagenic
+1204-60-0,O=Cc1cccc(c1)c2ccccc2,non-mutagenic
+104535-31-1,CC(O)Cc1cc(N)cc(c1N)[N+](=O)[O-],non-mutagenic
+23564-05-8,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,mutagenic
+108-59-8,COC(=O)CC(=O)OC,non-mutagenic
+95-85-2,Nc1cc(Cl)ccc1O,mutagenic
+29927-08-0,Cc1cc2nc(N)sc2cc1C,mutagenic
+65002-17-7,CC(C)(S)C(=O)NC(CS)C(=O)O,non-mutagenic
+194-69-4,c1ccc2c(c1)ccc3c2ccc4ccc5ccccc5c34,mutagenic
+158729-28-3,Clc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl,non-mutagenic
+92180-79-5,Cc1nc2ccc3c(nc(N)n3C)c2nc1C,mutagenic
+88-74-4,Nc1ccccc1[N+](=O)[O-],non-mutagenic
+109-97-7,c1cc[nH]c1,non-mutagenic
+2314-97-8,FC(F)(F)I,mutagenic
+161697-03-6,Cc1nc2ccc(N)c(C)c2nc1C,mutagenic
+2940-63-8,COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,non-mutagenic
+59229-75-3,Cc1c(N)cc(cc1N)[N+](=O)[O-],mutagenic
+68107-25-5,C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2C[C@@]3(C)[C@H](O)C[C@H](O)C[C@H]13,mutagenic
+78415-72-2,Cc1nc(O)c(cc1c2ccncc2)C#N,non-mutagenic
+75321-20-9,[O-][N+](=O)c1cc(c2ccc3cccc4ccc1c2c34)[N+](=O)[O-],mutagenic
+65734-38-5,CC(=O)NNc1ccc(CO)cc1,mutagenic
+2234-13-1,Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl,non-mutagenic
+105708-67-6,CC(=O)OC1Cc2cc3cccc4ccc5ccc1c2c5c34,mutagenic
+6637-88-3,Cc1cc(c(N)c(N=Nc2ccc(cc2C)c3ccc(N=Nc4ccc(O)c(c4)C(=O)O)c(C)c3)c1N)S(=O)(=O)O,mutagenic
+100-16-3,NNc1ccc(cc1)[N+](=O)[O-],mutagenic
+NOCAS_M397,CC[C@@H](C)[C@H](C)CO,non-mutagenic
+19866-61-6,[O-][n+]1cc2cccnc2cn1,non-mutagenic
+63390-12-5,Nc1ccc(cc1Cl)c2cc(Cl)c(N)c(Cl)c2,mutagenic
+142044-38-0,[O-][n+]1cccc2C3OC3C=Cc12,non-mutagenic
+156-59-2,Cl\C=C/Cl,non-mutagenic
+621-42-1,CC(=O)Nc1cccc(O)c1,non-mutagenic
+24305-27-9,NC(=O)C1CCCN1C(=O)C(Cc2c[nH]cn2)NC(=O)C3CCC(=O)N3,non-mutagenic
+60877-92-1,Oc1ccc(\C=N\c2snc3ccccc23)cc1,mutagenic
+31125-05-0,CC(=O)c1ccc(cc1)N=O,mutagenic
+NOCAS_M280,CC(C)NC[C@@H]1CCc2cc(CO)c(cc2N1)[N+](=O)[O-],mutagenic
+80-15-9,CC(C)(OO)c1ccccc1,mutagenic
+82-33-7,Nc1ccc(N)c2C(=O)c3c(cccc3[N+](=O)[O-])C(=O)c12,mutagenic
+139-13-9,OC(=O)CN(CC(=O)O)CC(=O)O,non-mutagenic
+303-98-0,COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C,non-mutagenic
+9003-53-6,C[C@H](CCc1ccccc1)c2ccccc2,non-mutagenic
+119631-01-5,Cc1ccc2nc3cc(C)c(N)cc3nc2c1N,mutagenic
+67-68-5,CS(=O)C,non-mutagenic
+613-93-4,CNC(=O)c1ccccc1,non-mutagenic
+3570-75-0,[O-][N+](=O)c1oc(cc1)c2csc(NNC=O)n2,mutagenic
+110-71-4,COCCOC,mutagenic
+78448-09-6,Oc1cccc2c1ccc3[nH]c4ccc5ccccc5c4c23,mutagenic
+812-00-0,COP(=O)(O)O,non-mutagenic
+123-86-4,CCCCOC(=O)C,non-mutagenic
+2227-17-0,ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,mutagenic
+88598-57-6,[O-][N+](=O)c1ccc2ccc3c4CCCCc4cc5ccc1c2c35,mutagenic
+530-78-9,OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F,non-mutagenic
+824-94-2,COc1ccc(CCl)cc1,non-mutagenic
+632-21-3,ClC(Cl)C(=O)C(Cl)Cl,mutagenic
+109897-80-5,OC1C(O)c2cc3ccc(cc3cc2CC1=O)[N+](=O)[O-],non-mutagenic
+NOCAS_M112,CC[C@H]1CO1,mutagenic
+146177-62-0,Cc1nc2c(C)c(C)c3c(nc(N)n3C)c2nc1C,mutagenic
+16783-47-4,C=CN=Nc1ccccc1,mutagenic
+NOCAS_M328,CN1C[C@@H](c2ccccc2)c3cccc(N)c3C1,non-mutagenic
+55804-66-5,CCOC(=O)C1=Cc2cc3CCCN4CCCc(c2OC1=O)c34,non-mutagenic
+20426-12-4,Oc1ccc(\C=C\C(=O)c2ccccc2)cc1,non-mutagenic
+35144-55-9,OC(=O)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,non-mutagenic
+533-73-3,Oc1ccc(O)c(O)c1,mutagenic
+123-39-7,CNC=O,non-mutagenic
+163275-60-3,Fc1cccc2c1ccc3cccnc23,mutagenic
+52278-77-0,NC1=NC(=O)N(C=C1O)C2CC(O)C(CO)O2,non-mutagenic
+102791-34-4,[O-][N+](=O)c1ccc2ccc3cccc4C(=O)Oc1c2c34,mutagenic
+142713-67-5,CC(NCc1ccccc1)C(=O)NCc2ccccc2,non-mutagenic
+83-26-1,CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,non-mutagenic
+99-51-4,Cc1ccc(cc1C)[N+](=O)[O-],mutagenic
+4803-27-4,Cc1ccc2C(=O)N3C=C(CC3C(O)Nc2c1O)\C=C\C(=O)N,mutagenic
+NOCAS_M451,COC(=C1[C@H](C(=C(C)N=C1C)C(=O)OCC(=O)C)c2ccccc2[N+](=O)[O-])O,non-mutagenic
+110004-65-4,CS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4cc(ccc24)N=N#N)N=N#N)cc1,mutagenic
+606-31-5,[O-][N+](=O)c1cccc(c1C=O)[N+](=O)[O-],mutagenic
+88488-97-5,Oc1ccc2c(c1)c3ccccc3c4cc5ccccc5cc24,mutagenic
+60032-80-6,C1CCc2c(C1)cc3c4ccccc4cc5c6ccccc6c2c35,mutagenic
+117549-85-6,N\C(=N/OC1OC(C(O)C(O)C1O)C(=O)O)\c2ccccc2,non-mutagenic
+66357-59-3,CN\C(=C\[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1,non-mutagenic
+118745-15-6,O=Nc1c2ccccc2c3ccc4cccc5ccc1c3c45,mutagenic
+50-79-3,OC(=O)c1cc(Cl)ccc1Cl,non-mutagenic
+83435-67-0,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C2Cc3ccccc3C2,non-mutagenic
+13177-31-6,[O-][N+](=O)c1cccc2c3cccc4cccc(c12)c34,mutagenic
+39720-27-9,CC(=O)Oc1ccc(CCl)cc1,mutagenic
+315-30-0,Oc1[nH]cnc2nncc12,non-mutagenic
+95-55-6,Nc1ccccc1O,mutagenic
+26541-51-5,O=NN1CCSCC1,mutagenic
+1838-94-4,CC1(CO1)C=C,non-mutagenic
+33448-26-9,CNC1Cc2cccc3cccc(C1)c23,mutagenic
+75586-69-5,C[n+]1c2ccccc2cc3cc(N)ccc13,mutagenic
+84498-34-0,Oc1cc2ccccc2c3ccc4ccccc4c13,non-mutagenic
+91897-48-2,CN1CC(=C[C@@H]2[C@H]1Cc3cn(CC=C)c4cccc2c34)CO,mutagenic
+4261-14-7,Nc1ncnc2c1ncn2Cc3ccccc3,mutagenic
+25834-80-4,Nc1ccc(Cc2ccc(N)c(Cc3ccc(N)cc3)c2)cc1,mutagenic
+542-56-3,CC(C)CON=O,mutagenic
+106871-13-0,Cc1ccc(cc1N(CCCl)CCCl)C(O)(P(=O)(O)O)P(=O)(O)O,mutagenic
+7492-66-2,CCOC(OCC)\C=C(\C)/CCC=C(C)C,non-mutagenic
+94-58-6,CCCc1ccc2OCOc2c1,non-mutagenic
+93957-55-2,CC(C)n1c(\C=C\[C@H](O)C[C@@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13,non-mutagenic
+53340-16-2,CC[N+](=C1C=CC2=Nc3c(OC2=C1)cc(N)c4ccccc34)CC,mutagenic
+2243-61-0,Nc1ccc(N)c2ccccc12,mutagenic
+20589-85-9,Cl\C=C(/Cl)\C(Cl)Cl,mutagenic
+637-07-0,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,non-mutagenic
+54749-90-5,OCC(O)C(O)C(O)C(NC(=O)N(CCCl)N=O)C=O,mutagenic
+20324-66-7,Cc1cc(O)c2C(=O)c3c(O)cc(O)c(O)c3C(=O)c2c1,mutagenic
+108-46-3,Oc1cccc(O)c1,non-mutagenic
+17526-24-8,CC(=O)OCc1c2ccccc2cc3c1ccc4ccccc34,mutagenic
+54827-17-7,Cc1cc(cc(C)c1N)c2cc(C)c(N)c(C)c2,non-mutagenic
+85-33-6,CC(=C)c1ccc(C)c2ccc(C=O)c2c1,mutagenic
+144425-09-2,COc1ccc2cc(c3C=CC(=O)Oc3c2c1)[N+](=O)[O-],mutagenic
+109237-00-5,CC(=O)C1=CCC2C3=CCC4=CC(O)C(O)CC4(C)C3CC(O)C12C,non-mutagenic
+50-30-6,OC(=O)c1c(Cl)cccc1Cl,non-mutagenic
+118995-84-9,CC(C)(C)NC(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,non-mutagenic
+556-08-1,CC(=O)Nc1ccc(cc1)C(=O)O,non-mutagenic
+78-11-5,[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],non-mutagenic
+699-18-3,[O-][N+](=O)\C=C\c1occc1,non-mutagenic
+2880-58-2,COC1=CC(=O)C=CC1=O,non-mutagenic
+115459-65-9,[O-][N+](=O)c1ccc(cc1)C(=O)OC[C@H]2CO2,mutagenic
+55936-77-1,CN(OC(=O)C)c1ccc(cc1)N=Nc2ccccc2,mutagenic
+17627-75-7,COc1ccc(\C=C\C)c(OC)c1,non-mutagenic
+199536-65-7,ClC1=C(CBr)COC1=O,mutagenic
+116530-07-5,Cc1cccc2ccc(cc12)[N+](=O)[O-],mutagenic
+NOCAS_M172,O[C@@H]1CCO[P@](=O)(N1)N(CCCl)CCCl,mutagenic
+931-97-5,OC1(CCCCC1)C#N,non-mutagenic
+69839-83-4,ONC(=O)c1ccc(O)c(O)c1,mutagenic
+5845-67-0,CC(C)CC1NC(=O)CNC1=O,non-mutagenic
+103-30-0,C(=C\c1ccccc1)/c2ccccc2,non-mutagenic
+51857-25-1,Cc1c(cc(cc1[N+](=O)[O-])N=[N+]([O-])c2cc(c(C)c(c2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+136112-70-4,Nc1nc(nc2c1ncn2c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)[N+](=O)[O-],mutagenic
+608-71-9,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,non-mutagenic
+57018-52-7,C[C@@H](O)COC(C)(C)C,mutagenic
+50-76-0,CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)C2=C(N)C(=O)C(=C3Oc4c(C)ccc(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@@H](NC5=O)C(C)C)c4N=C23)C)[C@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]7CCCN7C1=O,non-mutagenic
+20917-49-1,O=NN1CCCCCCC1,mutagenic
+80-09-1,Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2,non-mutagenic
+3237-50-1,OC1(O)C(=O)NC(=O)NC1=O,non-mutagenic
+53716-49-7,CC(C(=O)O)c1ccc2c(c1)[nH]c3ccc(Cl)cc23,non-mutagenic
+NOCAS_M557,CC[C@@H](CO)[N+](=O)[O-],non-mutagenic
+116505-53-4,OC(=O)CCCc1ccc(NCCCl)cc1,mutagenic
+106-43-4,Cc1ccc(Cl)cc1,non-mutagenic
+15826-37-6,OC(COc1cccc2OC(=CC(=O)c12)C(=O)O)COc3cccc4OC(=CC(=O)c34)C(=O)O,non-mutagenic
+191861-19-5,Fc1cc2cccnc2c3ncccc13,mutagenic
+235760-37-9,Cc1cc(C)c2nsnc2c1N,mutagenic
+105361-85-1,ONc1cccc(c1)c2ccccc2,non-mutagenic
+81-16-3,Nc1ccc2ccccc2c1S(=O)(=O)O,mutagenic
+15307-79-6,OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl,non-mutagenic
+133-32-4,OC(=O)CCCc1c[nH]c2ccccc12,non-mutagenic
+106589-49-5,C1Cc2ccc3nc4ccc5ccccc5c4cc3c2C=C1,mutagenic
+91254-93-2,Oc1cc2c(ccc3ccc4cccc1c4c23)[N+](=O)[O-],mutagenic
+88-06-2,Oc1c(Cl)cc(Cl)cc1Cl,non-mutagenic
+534-22-5,Cc1occc1,non-mutagenic
+124-02-7,C=CCNCC=C,non-mutagenic
+534-52-1,Cc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+10396-68-6,OC1COC(Nc2ccc(cc2)C(=O)O)C(O)C1O,non-mutagenic
+129833-03-0,CC(=O)C1(C)OC12C(=O)C=Cc3ccccc23,non-mutagenic
+16354-52-2,CCc1c2ccccc2c(CC)c3c1ccc4ccccc34,non-mutagenic
+1072-83-9,CC(=O)c1ccc[nH]1,mutagenic
+17626-02-7,COc1cc(N)c(OC)cc1N,mutagenic
+262-20-4,O1c2ccccc2Sc3ccccc13,non-mutagenic
+257948-44-0,[O-][N+](=O)c1ccc2c(c1)c3nc4ccccc4c5c6ccccc6nc2c35,mutagenic
+7213-59-4,COc1cc2C(=O)c3cc(C)cc(O)c3C(=O)c2c(O)c1O,mutagenic
+1121-55-7,C=Cc1cccnc1,non-mutagenic
+113-98-4,CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,non-mutagenic
+1606-67-3,Nc1ccc2ccc3cccc4ccc1c2c34,mutagenic
+5323-95-5,CCCCCC[C@H](O)C\C=C/CCCCCCCC(=O)O,non-mutagenic
+67616-44-8,OCCSN=O,mutagenic
+3844-63-1,O=NN1CCNC1=O,mutagenic
+41340-25-4,CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12,non-mutagenic
+590-21-6,C\C=C\Cl,mutagenic
+573-58-0,Nc1c(cc(c2ccccc12)S(=O)(=O)O)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O,mutagenic
+NOCAS_M253,[O-][N+](=O)c1ccc(OC[C@H]2CO2)cc1,mutagenic
+239-35-0,c1ccc2c(c1)ccc3c4ccccc4sc23,mutagenic
+6358-23-2,Oc1ccccc1Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-],mutagenic
+61695-74-7,C1O[C@@H]1c2ccc3ccc4cccc5ccc2c3c45,mutagenic
+79-46-9,CC(C)[N+](=O)[O-],mutagenic
+1319-69-3,OCC(O)COP(=O)(O)O,non-mutagenic
+1401-55-4,Oc1cc(cc(O)c1O)C(=O)OCC2OC(OC(=O)c3cc(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c(O)c3)C(OC(=O)c5cc(O)c(O)c(O)c5)C(OC(=O)c6cc(O)c(O)c(O)c6)C2OC(=O)c7cc(O)c(O)c(O)c7,non-mutagenic
+55-18-5,CCN(CC)N=O,mutagenic
+100-19-6,CC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+69866-21-3,COc1c(O)c2N(CCc2c3cc([nH]c13)C(=O)N4CCc5c4c(O)c(OC)c6[nH]c(cc56)C(=O)N7CC8CC89C7=CC(=O)c%10[nH]cc(C)c9%10)C(=O)N,non-mutagenic
+128753-82-2,COC12OOC1(C)Oc3ccccc23,mutagenic
+2208-41-5,COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,non-mutagenic
+39482-21-8,C[Si](C)(C)CN(N=O)C(=O)N,mutagenic
+51483-40-0,ClC(CBr)CBr,mutagenic
+620-89-3,Cc1ccc(Nc2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+NOCAS_M555,CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O,non-mutagenic
+134-03-2,OC[C@H](O)[C@H]1OC(=C(O)C1=O)O,non-mutagenic
+NOCAS_M27,O[C@H]1C=C2c3ccc4ccccc4c3c5cccc([C@@H]1O)c25,mutagenic
+55738-54-0,CN(C)CNc1oc(\C=C\c2oc(cc2)[N+](=O)[O-])nn1,mutagenic
+57-57-8,O=C1CCO1,mutagenic
+65-45-2,NC(=O)c1ccccc1O,non-mutagenic
+15104-03-7,CC1CCN(CC1)N=O,mutagenic
+18715-54-3,C[Si](C)(CCCOCC1CO1)c2ccc(cc2)[Si](C)(C)CCCOCC3CO3,mutagenic
+NOCAS_M205,CC(C)(C)OC[C@H]1CO1,mutagenic
+89-75-8,ClC(=O)c1ccc(Cl)cc1Cl,mutagenic
+105-67-9,Cc1ccc(O)c(C)c1,mutagenic
+6098-44-8,CC(=O)ON(C(=O)C)c1ccc2c(Cc3ccccc23)c1,mutagenic
+2432-99-7,NCCCCCCCCCCC(=O)O,non-mutagenic
+689-98-5,NCCCl,mutagenic
+1127-45-3,Oc1cccc2ccc[n+]([O-])c12,non-mutagenic
+26227-73-6,CCCCc1ccc(cc1)\N=C/c2ccc(OC)cc2,mutagenic
+83-67-0,CN1C(=O)NC(=O)c2c1ncn2C,non-mutagenic
+19213-09-3,CC(O)CC(=O)Nc1ccc(O)cc1,non-mutagenic
+62-23-7,OC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+5711-16-0,CC1CC23CCC4C(C)(CCCC4(C)C(=O)O)C2CCC1(O)C3,non-mutagenic
+765-87-7,O=C1CCCCC1=O,mutagenic
+6728-26-3,CCC\C=C\C=O,mutagenic
+158729-25-0,[O-][N+](=O)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,non-mutagenic
+565-64-0,OC(=O)C(Cl)CCl,non-mutagenic
+107-02-8,C=CC=O,mutagenic
+146795-43-9,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2Br,mutagenic
+137-66-6,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=C(O)C1=O)O,non-mutagenic
+107793-72-6,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,non-mutagenic
+68641-49-6,ClP(=O)(N1CCOC1=O)N2CCOC2=O,mutagenic
+62674-12-8,ClC1=C(Cl)C(=O)OC1,mutagenic
+71721-78-3,[O-][N+](=O)c1ccc2Oc3cc(Cl)c(Cl)cc3Oc2c1,mutagenic
+98640-41-6,NC(CSC(F)(F)C(F)(F)C(F)F)C(=O)O,non-mutagenic
+7700-17-6,COP(=O)(OC)O\C(=C/C(=O)O[C@@H](C)c1ccccc1)\C,non-mutagenic
+611-13-2,COC(=O)c1occc1,non-mutagenic
+623-05-2,OCc1ccc(O)cc1,non-mutagenic
+NOCAS_M542,CCCC[C@@H](CC)COP(=O)(Oc1ccccc1)Oc2ccccc2,non-mutagenic
+1148-79-4,c1ccc(nc1)c2cccc(n2)c3ccccn3,mutagenic
+93535-04-7,Nc1ccc(\C=C\c2cccc(Cl)c2)cc1,mutagenic
+98-57-7,CS(=O)(=O)c1ccc(Cl)cc1,non-mutagenic
+101-26-8,CN(C)C(=O)Oc1ccc[n+](C)c1,non-mutagenic
+500-38-9,CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2,non-mutagenic
+195-27-7,c1ccc2c(c1)ncc3cnc4ccccc4c23,non-mutagenic
+107-13-1,C=CC#N,mutagenic
+22769-68-2,COC(=O)Nc1nc2cc(O)ccc2[nH]1,non-mutagenic
+3414-62-8,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NO)ncnc23,mutagenic
+2481-94-9,CCN(CC)c1ccc(cc1)N=Nc2ccccc2,non-mutagenic
+104-28-9,CCOCCOC(=O)\C=C/c1ccc(OC)cc1,non-mutagenic
+934-32-7,Nc1nc2ccccc2[nH]1,non-mutagenic
+73-22-3,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,non-mutagenic
+6367-36-8,CC(C)(C)OC(=O)CN=N#N,mutagenic
+3442-62-4,[O-][N+](=O)c1ccc2nc3ccccc3nc2c1,mutagenic
+3694-52-8,Nc1cccc(c1N)[N+](=O)[O-],mutagenic
+99240-66-1,CCN(C(=O)C)c1ccc2c(Cc3ccccc23)c1,mutagenic
+NOCAS_M303,C[C@H](I)[C@@H]1OC[C@@H](CO)O1,mutagenic
+133591-33-0,Cc1cc(c(C)c2c3ccccc3[nH]c12)[N+](=O)[O-],mutagenic
+105579-74-6,Oc1ccc2C3C4OC4C(=O)c5c(O)ccc(C6C7OC7C(=O)c1c26)c35,mutagenic
+142-09-6,CCCCCCOC(=O)C(=C)C,non-mutagenic
+61439-60-9,CS(=O)(=O)OCCc1ccc(OCc2ccccc2)cc1,mutagenic
+5956-39-8,CC1(C)CCCC2(C)C1CC=C(C=O)C2C=O,non-mutagenic
+106-40-1,Nc1ccc(Br)cc1,non-mutagenic
+1718-34-9,OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[N+](=O)[O-],mutagenic
+160543-16-8,Cc1ccc2nc3c4ccccc4C(O)C(O)c3c(C)c2c1,non-mutagenic
+2642-98-0,Nc1cc2c3ccccc3ccc2c4ccccc14,mutagenic
+131229-64-6,CCCCON(OC(=O)C)C(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic
+75005-80-0,NC(CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(=O)O,non-mutagenic
+109-06-8,Cc1ccccn1,non-mutagenic
+158729-27-2,Clc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(Cl)c1,non-mutagenic
+31566-31-1,CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,non-mutagenic
+105650-23-5,Cn1c(N)nc2ncc(cc12)c3ccccc3,mutagenic
+7230-71-9,Cc1ccc2cc3ccc4ccccc4c3nc2c1,mutagenic
+1119-48-8,CNCCCC(=O)O,non-mutagenic
+14371-10-9,O=C\C=C/c1ccccc1,mutagenic
+56-23-5,ClC(Cl)(Cl)Cl,non-mutagenic
+104-54-1,OC\C=C\c1ccccc1,non-mutagenic
+96-48-0,O=C1CCCO1,non-mutagenic
+66291-31-4,Cc1ccc2ccc3ccccc3c2c1C,non-mutagenic
+42200-33-9,CC(C)(C)NCC(O)COc1cccc2CC(O)C(O)Cc12,non-mutagenic
+133762-84-2,COC1=NC(=O)N(CC(O)CN=N#N)C=C1C,mutagenic
+598-57-2,CN[N+](=O)[O-],non-mutagenic
+2520-60-7,CC(=CCC1CCCC1=O)C,non-mutagenic
+225366-91-6,Fc1ccc2ncccc2c1F,mutagenic
+6201-87-2,Nc1cc(C(=O)O)c(O)c(c1)S(=O)(=O)O,non-mutagenic
+80-05-7,CC(C)(c1ccc(O)cc1)c2ccc(O)cc2,non-mutagenic
+71711-58-5,Cc1c(C)c2c(N)c3ccccc3nc2c4ccccc14,mutagenic
+53527-28-9,CC(=O)OC1CC2C3(C)CCCC(C)(C)C3CCC2(C)C4CC=C(C=O)C(C=O)C14C,non-mutagenic
+4332-51-8,ClCCSCc1ccccc1,mutagenic
+68395-77-7,Cc1cc(C)cc(NO)c1,mutagenic
+155014-05-4,Nc1cccc2ncc(F)cc12,mutagenic
+125486-24-0,CCN(CCCl)c1ccc(CCCNc2c3ccccc3nc4ccccc24)cc1,mutagenic
+110-91-8,C1COCCN1,non-mutagenic
+6756-41-8,Cc1ccc(cc1)N=Nc2c(O)ccc3ccccc23,non-mutagenic
+113202-71-4,O=Nc1cc2c3ccccc3ccc2c4ccccc14,mutagenic
+551-06-4,S=C=Nc1cccc2ccccc12,mutagenic
+109032-48-6,CNC(=O)Oc1cc2ccccc2c3ccccc13,mutagenic
+517-28-2,Oc1cc2C[C@@]3(O)COc4c(O)c(O)ccc4[C@@H]3c2cc1O,non-mutagenic
+215-58-7,c1ccc2cc3c4ccccc4c5ccccc5c3cc2c1,mutagenic
+155164-62-8,ClC1=C(Cl)C(=O)N(N=C1)S(=O)(=O)c2ccc(Cl)cc2Cl,non-mutagenic
+6673-35-4,CC(C)NCC(O)COc1ccc(NC(=O)C)cc1,non-mutagenic
+1985-51-9,CC(=C)C(=O)OCC(C)(C)COC(=O)C(=C)C,non-mutagenic
+125761-28-6,CC(=O)OC1C(O)C(OC(=O)\C=C\c2ccc(O)cc2)C(CO)OC1OC34CC(C)(C)C(=O)C3C(C)(O)C5(CC5)C(=C4)C,mutagenic
+90-65-3,CO\C(=C/C(=O)O)\C(=O)C(=C)C,mutagenic
+110336-19-1,O=C1CCc2ccc3ccc4ccccc4c3c12,non-mutagenic
+142-96-1,CCCCOCCCC,non-mutagenic
+63885-23-4,CCNC(=N)N(N=O)[N+](=O)[O-],mutagenic
+161697-02-5,CNc1ccc2ncc(nc2c1C)c3ccccc3,mutagenic
+78-51-3,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,non-mutagenic
+58-08-2,CN1C(=O)N(C)c2ncn(C)c2C1=O,non-mutagenic
+3175-89-1,CN1CCc2cc3OCOc3c4c5ccccc5C(O)C1c24,mutagenic
+115-11-7,CC(=C)C,non-mutagenic
+129833-00-7,CC1=CC(=O)Oc2c3OC4(C)OOC4(C)c3ccc12,mutagenic
+104-88-1,Clc1ccc(C=O)cc1,non-mutagenic
+35300-54-0,CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-],mutagenic
+142713-66-4,CC(Br)C(=O)NC(C)(C)C,non-mutagenic
+80-78-4,CC1CCC2C(C)C3C(CC4C5CC=C6CC(O)CCC6(C)C5CCC34C)N2C1,non-mutagenic
+188970-84-5,Oc1cccc2c1ccc3[nH]c4cc(c5ccccc5c4c23)[N+](=O)[O-],mutagenic
+74339-98-3,OC1C=Cc2c(cc3c4ccccc4cc5c6ccccc6c2c35)C1O,mutagenic
+56892-30-9,Oc1cc2ccc3cc4ccccc4c5ccc(c1)c2c35,mutagenic
+99520-67-9,Oc1c2c3ccccc3c4ccc5ccc6cccc1c6c5c24,non-mutagenic
+110963-29-6,NNC(=O)c1[nH]c2ccccc2c1N,mutagenic
+138154-39-9,CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4C(=O)c1c23,mutagenic
+17928-28-8,C[Si](C)(C)O[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C,non-mutagenic
+56548-64-2,CCN(CC)c1cc(NC(=O)C)c(cc1OC)N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-],mutagenic
+2270-40-8,CC(=O)OCC12CCC(=CC1OC3C(O)C(OC(=O)C)C2(C)C34CO4)C,non-mutagenic
+33237-74-0,CCN(CC)CCCN(C1Cc2ccccc2C1)c3ccccc3,non-mutagenic
+56-72-4,CCOP(=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C,non-mutagenic
+95-94-3,Clc1cc(Cl)c(Cl)cc1Cl,non-mutagenic
+4539-51-9,Nc1ccc2c(c1)[nH]c3ccccc23,mutagenic
+7177-48-2,CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,non-mutagenic
+141511-31-1,[O-][N+](=O)c1ccc2c(ccc3cc4c(ccc5ccccc45)cc23)c1,mutagenic
+7437-61-8,CC(=C)C1CO1,non-mutagenic
+74011-58-8,CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3,mutagenic
+479-79-8,O=C1c2ccccc2c3ccc4ccccc4c13,non-mutagenic
+470-82-6,C[C@@]12CC[C@@H](CC1)C(C)(C)O2,non-mutagenic
+97-77-8,CCN(CC)C(=S)SSC(=S)N(CC)CC,non-mutagenic
+1622-62-4,CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+](=O)[O-],mutagenic
+162050-09-1,[O-][N+](=O)c1oc(C(=O)CBr)c(Cl)c1Cl,mutagenic
+641-38-3,Cc1cc(O)cc2OC(=O)c3c(O)cc(O)cc3c12,non-mutagenic
+938-55-6,CN(C)c1[nH]cnc2ncnc12,mutagenic
+422-56-0,FC(F)(F)C(F)(F)C(Cl)Cl,non-mutagenic
+1156-19-0,Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2,non-mutagenic
+16582-03-9,Nc1cccc2nc3c(N)cccc3nc12,mutagenic
+42471-28-3,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,mutagenic
+22755-15-3,CC(=O)Nc1ccc2ccc3cccc4ccc1c2c34,mutagenic
+NOCAS_M330,C1C=C[C@@H]2[C@@H]3C[C@@H](C=C3)[C@H]12,non-mutagenic
+112-49-2,COCCOCCOCCOC,mutagenic
+54522-52-0,COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C1C)OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(C)C(O)C(O)C9O,non-mutagenic
+88169-60-2,COC(=O)C(N)CSCCCl,mutagenic
+103-33-3,c1ccc(cc1)N=Nc2ccccc2,mutagenic
+95-51-2,Nc1ccccc1Cl,non-mutagenic
+115-96-8,ClCCOP(=O)(OCCCl)OCCCl,non-mutagenic
+77-06-5,C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O,non-mutagenic
+4914-30-1,CCC1=C(CC2NCCc3cc(OC)c(OC)cc23)CC4N(CCc5cc(OC)c(OC)cc45)C1,non-mutagenic
+51230-49-0,Clc1ccc2oc3ccccc3c2c1,mutagenic
+94-75-7,OC(=O)COc1ccc(Cl)cc1Cl,non-mutagenic
+389-08-2,CCN1C=C(C(=O)O)C(=O)c2ccc(C)nc12,non-mutagenic
+2493-84-7,CCCCCCCCOc1ccc(cc1)C(=O)O,non-mutagenic
+75-09-2,ClCCl,mutagenic
+159714-84-8,Cc1cccc2C3NC3c4cc5ccccc5cc4c12,mutagenic
+97672-08-7,O=Nn1cc(CC#N)c2ccccc12,mutagenic
+108-10-1,CC(C)CC(=O)C,non-mutagenic
+122-88-3,OC(=O)COc1ccc(Cl)cc1,non-mutagenic
+1728-96-7,COc1ccc(cc1)c2nc(c3ccc(OC)cc3)c([nH]2)c4ccc(OC)cc4,mutagenic
+100-20-9,ClC(=O)c1ccc(cc1)C(=O)Cl,mutagenic
+7493-72-3,CCCCCCCCC(=O)OCC=C,non-mutagenic
+106532-73-4,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3cccc(Cl)c3)\c2c1)C(=O)c4cccc(Cl)c4,mutagenic
+548-93-6,Nc1c(O)cccc1C(=O)O,non-mutagenic
+149922-82-7,ClC1c2cccc3ccc4c5ccccc5cc1c4c23,mutagenic
+104145-44-0,COC(=O)c1cc2c3ccccc3[nH]c2c(n1)c4ccc5C(=O)C=CC(=O)c5n4,mutagenic
+85-02-9,c1ccc2c(c1)ccc3ncccc23,mutagenic
+38915-28-5,CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc3ccc(OC)nc13,mutagenic
+NOCAS_M582,C[C@@H](O)C[N+](C)(C)NC(=O)C(=C)C,non-mutagenic
+13674-87-8,ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl,mutagenic
+85-81-4,COc1cc(c2ncccc2c1)[N+](=O)[O-],mutagenic
+129251-09-8,CCC(CCOCN1C=CN(C)C1\C=N\O)[N+](=O)[O-],non-mutagenic
+958-93-0,CN(C)CCN(Cc1ccsc1)c2ccccn2,non-mutagenic
+617-35-6,CCOC(=O)C(=O)C,non-mutagenic
+106-39-8,Clc1ccc(Br)cc1,non-mutagenic
+78-93-3,CCC(=O)C,non-mutagenic
+63710-10-1,CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)ccc(O)c7C(=O)c6cc5C1C(=O)OC,mutagenic
+119-84-6,O=C1CCc2ccccc2O1,non-mutagenic
+764-42-1,N#C\C=C/C#N,non-mutagenic
+32157-71-4,Brc1ccc(cc1)C(=O)C2OC2c3ccccc3,non-mutagenic
+NOCAS_M265,OC[C@H](O)CI,mutagenic
+NOCAS_M342,CCCCC[C@@H](CC)OC(=O)c1cccc(c1)C(=O)O[C@H](CC)CCCCC,non-mutagenic
+NOCAS_M304,COC(=O)[C@@]1(O[C@@]1(C)[C@H](O)C(C)C)C(=O)N,mutagenic
+158729-21-6,Cc1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,non-mutagenic
+262-12-4,O1c2ccccc2Oc3ccccc13,non-mutagenic
+99-35-4,[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+832-69-9,Cc1cccc2c1ccc3ccccc23,mutagenic
+3761-53-3,Cc1ccc(N=Nc2c(O)c(cc3cc(ccc23)S(=O)(=O)O)S(=O)(=O)O)c(C)c1,mutagenic
+38716-10-8,OCC1OC(CC1O)N2C=C(COO)C(=O)NC2=O,mutagenic
+160543-00-0,Cc1ccc2nc3c(ccc4ccccc34)c(CO)c2c1,mutagenic
+118-92-3,Nc1ccccc1C(=O)O,non-mutagenic
+63521-85-7,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)CC(C)O5)c4c(O)c3C(=O)c12)C(=O)CO,mutagenic
+603-87-2,Nc1cccc(c1O)[N+](=O)[O-],non-mutagenic
+3153-55-7,COc1c(O)cc2CCN(C)C3Cc4ccccc4c1c23,mutagenic
+1686-14-2,CC1(C)C2CC3OC3(C)C1C2,non-mutagenic
+188107-70-2,Cn1c2ccccc2c3ccc(cc13)[N+](=O)[O-],mutagenic
+22433-76-7,CC(=O)Nc1ccc2ncccc2c1,mutagenic
+117-12-4,Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12,mutagenic
+2154-68-9,CC1(C)CC(C(=O)O)C(C)(C)N1O,non-mutagenic
+150147-09-4,OCCN(CCO)c1ccc(cc1)N=Nc2ccc(nc2)N(CCO)CCO,non-mutagenic
+621-77-2,CCCCCN(CCCCC)CCCCC,non-mutagenic
+135105-90-7,COc1cc(OC)c2C3C(OC4OC34)Oc2c1,mutagenic
+23590-59-2,Clc1nncc2cccnc12,mutagenic
+27554-26-3,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,non-mutagenic
+108-38-3,Cc1cccc(C)c1,non-mutagenic
+525-66-6,CC(C)NC[C@@H](O)COc1cccc2ccccc12,non-mutagenic
+160543-10-2,OCc1ccc2c(CO)c3ccc4ccccc4c3nc2c1,non-mutagenic
+89-63-4,Nc1ccc(Cl)cc1[N+](=O)[O-],mutagenic
+97461-42-2,CCCCCNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+623-24-5,BrCc1ccc(CBr)cc1,non-mutagenic
+53552-01-5,Clc1ccc(Oc2ccc(NC=O)cc2)c(Cl)c1,mutagenic
+50-02-2,C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,non-mutagenic
+2062-78-4,Oc1nc2ccccc2n1C3CCN(CCCC(c4ccc(F)cc4)c5ccc(F)cc5)CC3,non-mutagenic
+162022-93-7,Clc1nncc2ccncc12,non-mutagenic
+108-98-5,Sc1ccccc1,non-mutagenic
+626-60-8,Clc1cccnc1,non-mutagenic
+103-17-3,Clc1ccc(CSc2ccc(Cl)cc2)cc1,non-mutagenic
+57-71-6,CC(=O)\C(=N/O)\C,non-mutagenic
+74-95-3,BrCBr,mutagenic
+104-78-9,CCN(CC)CCCN,non-mutagenic
+128350-04-9,CC(\C=C(/C#N)\c1ccc(F)cc1)C(C(C#N)c2ccc(F)cc2)c3ccccc3,non-mutagenic
+2438-88-2,COc1c(Cl)c(Cl)c(c(Cl)c1Cl)[N+](=O)[O-],non-mutagenic
+114656-96-1,Cc1[nH]c2C(=O)C=C(N3CC3)C(=O)c2c4nc5ccccc5c14,mutagenic
+97166-13-7,CC(Cl)C(Br)CBr,mutagenic
+82-71-3,Oc1c(cc(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+645-05-6,CN(C)c1nc(nc(n1)N(C)C)N(C)C,non-mutagenic
+110-82-7,C1CCCCC1,non-mutagenic
+92134-94-6,OCC(O)C(O)C(O)C1SCCN1N=O,non-mutagenic
+NOCAS_M327,CN(C)CCO[C@@](C)(c1ccccc1)c2ccccn2,non-mutagenic
+67976-98-1,O1C2C1c3nc4ccc5ccccc5c4cc3c6ccccc26,mutagenic
+7203-89-6,CN(C)N=Nc1ccc(C)cc1,mutagenic
+NOCAS_M384,CC(=CCC[C@](C)(OC(=O)c1ccccc1N)C=C)C,non-mutagenic
+1767-28-8,Oc1ccc2ccc3c(ccc4ccc1c2c34)[N+](=O)[O-],mutagenic
+98736-49-3,CN(Cc1cccc(c1)C#N)N=O,mutagenic
+288-47-1,c1cscn1,mutagenic
+95741-57-4,Cc1cc2c3cc4ccccc4cc3c5cccc(c1)c25,mutagenic
+7379-35-3,Clc1ccncc1,non-mutagenic
+NOCAS_M369,C[C@@H](O)COC[C@@H](C)O,non-mutagenic
+99240-67-2,CC(=O)Nc1ccc2c(Cc3ccccc23)c1OC(=O)c4ccccc4,non-mutagenic
+894-52-0,Cc1c(C)c2c(ccc3ccccc23)c4CCC(=O)c14,mutagenic
+NOCAS_M457,C[C@@H](N)CN,non-mutagenic
+58-54-8,CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,non-mutagenic
+87425-69-2,OC1C=Cc2cc3c(ccc4ccccc34)c(Br)c2C1O,non-mutagenic
+54-31-9,NS(=O)(=O)c1cc(C(=O)O)c(NCc2occc2)cc1Cl,non-mutagenic
+115165-01-0,Oc1cccc2c3ccccc3c4cc5ccccc5cc4c12,non-mutagenic
+69227-45-8,CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CNCC(N)C(=O)N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCN(C)CCCNC(=N)CC7CCC(Cl)CC7,mutagenic
+2353-45-9,CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)O)C=C3)c5ccc(O)cc5S(=O)(=O)O,non-mutagenic
+394-69-4,Fc1cccc2ncccc12,mutagenic
+95-79-4,Cc1ccc(Cl)cc1N,non-mutagenic
+33089-36-0,C1COCCOCCOCCOCCOCCOCCO1,non-mutagenic
+38363-41-6,CC(C)(C)NCC(O)COc1ccccc1C2CCCC2,mutagenic
+420-12-2,C1CS1,mutagenic
+497-23-4,O=C1OCC=C1,non-mutagenic
+111858-66-3,OC1COC(C(O)C1O)N(CCc2c[nH]c3ccccc23)N=O,mutagenic
+100850-37-1,CN(CC(=O)NN)c1ccc2ccccc2c1,non-mutagenic
+148193-32-2,COc1nsc2cc(ccc12)[N+](=O)[O-],mutagenic
+115767-74-3,CC\C(=C(\c1ccc(OCCN(C)C)cc1)/c2ccc(OP(=O)(O)O)cc2)\c3ccc(cc3)C(C)C,non-mutagenic
+15961-88-3,[O-][N+](=Nc1ccc2c(Cc3ccccc23)c1)c4ccc5c(Cc6ccccc56)c4,non-mutagenic
+600-14-6,CCC(=O)C(=O)C,non-mutagenic
+110-59-8,CCCCC#N,non-mutagenic
+67274-48-0,CC(=O)N(O)c1ccc(Br)cc1,non-mutagenic
+3096-63-7,Cc1cccc(C)c1NO,mutagenic
+4418-26-2,CC(=O)C1=C(O)C=C(C)OC1=O,non-mutagenic
+NOCAS_M140,O1[C@@H]2[C@H]1c3ccccc3c4c2ccc5ccccc45,mutagenic
+NOCAS_M458,CC(C)C[C@@H](C)Nc1ccc(Nc2ccccc2)cc1,non-mutagenic
+24961-39-5,BrCc1c2ccccc2cc3c1ccc4ccccc34,mutagenic
+482-66-6,C1Cc2ccc3c(ccc4ccccc34)c2C1,non-mutagenic
+2815-45-4,CC(C)(C)C1CCC2(CC1)CO2,non-mutagenic
+105752-67-8,Cc1cccc2cc(ccc12)[N+](=O)[O-],mutagenic
+13060-14-5,COc1cc(cc(OC)c1OC)C2OCC3C2COC3c4cc(OC)c(OC)c(OC)c4,non-mutagenic
+40321-99-1,CCC(CCC(C)O)COC(=O)c1ccccc1C(=O)O,non-mutagenic
+96563-06-3,CC1c2ccccc2c3cc(C)c(C)cc13,mutagenic
+781-43-1,Cc1c2ccccc2c(C)c3ccccc13,mutagenic
+54-16-0,OC(=O)Cc1c[nH]c2ccc(O)cc12,non-mutagenic
+6317-18-6,N#CSCSC#N,non-mutagenic
+62450-06-0,Cc1nc(N)c(C)c2[nH]c3ccccc3c12,mutagenic
+36848-41-6,[O-][N+](=O)c1cccc2nc3c(cccc3nc12)[N+](=O)[O-],non-mutagenic
+NOCAS_M59,Nc1ncnc2c1ncn2C[C@H](O)CN=[N+]=[N-],mutagenic
+7570-37-8,COc1ccc(\C=C\c2ccc(N)cc2)cc1,mutagenic
+60262-85-3,OC1C(Oc2c3ccccc3c4ccc5cccc6ccc2c4c56)OC(C(O)C1O)C(=O)O,non-mutagenic
+188970-88-9,Oc1ccc2ccc3[nH]c4cc(c5ccccc5c4c3c2c1)[N+](=O)[O-],mutagenic
+120-52-5,O=C(ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1)c3ccccc3,mutagenic
+475-75-2,O=C1c2ccccc2c3c4OCOc4cc5ccnc1c35,mutagenic
+106-96-7,BrCC#C,mutagenic
+108-89-4,Cc1ccncc1,non-mutagenic
+590-88-5,CC(N)CCN,non-mutagenic
+99-66-1,CCCC(CCC)C(=O)O,non-mutagenic
+99217-04-6,CC(=O)Oc1cc(c2ccc3cccc4ccc1c2c34)[N+](=O)[O-],mutagenic
+8022-00-2,CCSCCOP(=S)(OC)OC,non-mutagenic
+24698-43-9,CC(C)COS(=O)(=O)c1ccccc1,mutagenic
+173216-44-9,N#N=NCCC(c1ccccc1)c2ccccc2,mutagenic
+581-89-5,[O-][N+](=O)c1ccc2ccccc2c1,mutagenic
+115550-35-1,CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN4N(C)COc2c34)C(=O)O,mutagenic
+105-55-5,CCNC(=S)NCC,non-mutagenic
+NOCAS_M382,CCCC[C@@H](CC)CO,non-mutagenic
+23788-22-9,Oc1ccc(OP2(NP(NP(N2)(Oc3ccc(O)cc3)Oc4ccc(O)cc4)(Oc5ccc(O)cc5)Oc6ccc(O)cc6)Oc7ccc(O)cc7)cc1,non-mutagenic
+104789-46-0,ClCCNC(=O)Sc1[nH]cnc2ncnc12,mutagenic
+1120-36-1,CCCCCCCCCCCCC=C,non-mutagenic
+51325-91-8,CN(C)c1ccc(\C=C\C2=CC(=C(C#N)C#N)C=C(C)O2)cc1,mutagenic
+135086-99-6,Nc1c([nH]c2ccccc12)C(=O)N\N=C\c3ccccc3,non-mutagenic
+61845-52-1,CCOC1=CC(N(O)c2ccccc12)(c3ccccc3)c4ccccc4,non-mutagenic
+24400-01-9,CN(C)CCCNc1c2ccccc2nc3c(C)ccc(c13)[N+](=O)[O-],mutagenic
+31438-22-9,[O-][N+](=O)c1cccc2c3ccccc3[nH]c12,mutagenic
+124617-83-0,CCON(OC(=O)C)C(=O)c1ccccc1,mutagenic
+578-06-3,Nc1cccc2nc3ccccc3cc12,mutagenic
+71432-00-3,O=C1Oc2cccc3ccc4c5ccccc5cc1c4c23,mutagenic
+87-10-5,Oc1c(Br)cc(Br)cc1C(=O)Nc2ccc(Br)cc2,non-mutagenic
+100-52-7,O=Cc1ccccc1,non-mutagenic
+2437-56-1,CCCCCCCCCCCC=C,non-mutagenic
+102-60-3,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,non-mutagenic
+68302-57-8,CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)O,non-mutagenic
+140-11-4,CC(=O)OCc1ccccc1,non-mutagenic
+120404-26-4,OCCNc1ccc(cc1)N=Nc2ccc(NCCO)cc2,mutagenic
+3009-50-5,COc1ccc(cc1)N=Nc2ccc(cc2)N(C)C,mutagenic
+131-11-3,COC(=O)c1ccccc1C(=O)OC,non-mutagenic
+626-15-3,BrCc1cccc(CBr)c1,non-mutagenic
+1666-13-3,[Se]([Se]c1ccccc1)c2ccccc2,mutagenic
+87-65-0,Oc1c(Cl)cccc1Cl,non-mutagenic
+2319-96-2,Cc1cc2cc3ccccc3cc2c4ccccc14,mutagenic
+92569-05-6,[O-][N+](=O)c1cnc(s1)N2CCN(C(=O)C(Cl)Cl)C2=O,mutagenic
+73018-98-1,OCC(O)CN=N#N,mutagenic
+19406-51-0,Cc1c(cc(N)cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+20496-16-6,CCc1ccc2c3ccccc3c4cccc1c24,non-mutagenic
+144730-01-8,FC(F)(F)c1cc2C(=O)CCc2c3ccc4ccccc4c13,mutagenic
+NOCAS_M543,O=C1NC(=O)[C@H]2CC=CC[C@@H]12,non-mutagenic
+54-11-5,CN1CCC[C@@H]1c2cccnc2,non-mutagenic
+529-49-7,Oc1ccc2Oc3cc(O)cc(O)c3C(=O)c2c1,mutagenic
+1918-13-4,NC(=S)c1c(Cl)cccc1Cl,mutagenic
+67019-30-1,CN(C(=O)C)c1snc2ccccc12,non-mutagenic
+60877-86-3,C(=N\c1snc2ccccc12)/c3ccccc3,non-mutagenic
+148193-29-7,C(Oc1cccc2cnsc12)C3CO3,mutagenic
+140-95-4,OCNC(=O)NCO,mutagenic
+111955-19-2,Cc1ccc(cc1)N(N=O)C2OCC(O)C(O)C2O,mutagenic
+479-45-8,CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+109-89-7,CCNCC,non-mutagenic
+NOCAS_M62,O=C[C@H]1CO1,mutagenic
+51837-64-0,COc1cc(NC(=O)C)ccc1NC(=O)C,non-mutagenic
+NOCAS_M194,CC(C)(c1ccc(OC[C@H]2CO2)cc1)c3ccc(OC[C@H]4CO4)cc3,mutagenic
+107673-64-3,[O-][N+](=O)c1ccc2c(c1)c3cc4ccccc4c5cccc2c35,mutagenic
+NOCAS_M321,CN(C)[C@@H]1[C@@H]2[C@H](O)[C@H]3C(=C(O)[C@@]2(O)C(=C(C(=O)N)C1=O)O)C(=O)c4c(O)cccc4[C@]3(C)O,non-mutagenic
+6341-85-1,CC1(CO1)C2CO2,mutagenic
+104-82-5,Cc1ccc(CCl)cc1,non-mutagenic
+90625-53-9,COC1=CC(=O)C=C/C/1=N\c2c3ccccc3nc4ccccc24,non-mutagenic
+60102-37-6,CC1CC2(OC2C)C(=O)OC3CCN(C)CC=C(COC(=O)C1(C)O)C3=O,mutagenic
+80-43-3,CC(C)(OOC(C)(C)c1ccccc1)c2ccccc2,non-mutagenic
+NOCAS_M20,OC[C@H](Br)CBr,mutagenic
+16292-86-7,Nc1ccc(c(O)c1)[N+](=O)[O-],mutagenic
+103395-25-1,ClCc1ccc2cccc3c4ccccc4c1c23,mutagenic
+3626-28-6,Nc1c(N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(O)cc4)c(cc5cc(c(N=Nc6ccccc6)c(O)c15)S(=O)(=O)O)S(=O)(=O)O,mutagenic
+2876-23-5,Nc1ccc2nc3ccccc3nc2c1,mutagenic
+119-53-9,O[C@H](C(=O)c1ccccc1)c2ccccc2,non-mutagenic
+818-61-1,OCCOC(=O)C=C,non-mutagenic
+110-13-4,CC(=O)CCC(=O)C,non-mutagenic
+91137-27-8,Cc1cccc2c(cccc12)[N+](=O)[O-],mutagenic
+16830-15-2,C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O,non-mutagenic
+5336-53-8,O=NN(Cc1ccccc1)Cc2ccccc2,non-mutagenic
+39156-41-7,COc1ccc(NOS(=O)(=O)O)cc1N,mutagenic
+102-77-2,C1CN(CCO1)Sc2nc3ccccc3s2,non-mutagenic
+NOCAS_M388,CC[C@@]1(CC(=O)O)OCCc2c1n(C)c3ccccc23,non-mutagenic
+52-67-5,CC(C)(S)C(N)C(=O)O,mutagenic
+NOCAS_M413,CC(C)NC[C@@H](O)COc1cccc2C[C@@H](COc12)O[N+](=O)[O-],non-mutagenic
+108-94-1,O=C1CCCCC1,non-mutagenic
+154-93-8,ClCCNC(=O)N(CCCl)N=O,mutagenic
+153260-27-6,C1Cc2scnc2c3cccnc13,non-mutagenic
+56719-41-6,COC(=O)\C(=C(/OP(=O)(OC)OC)\c1ccc(Cl)cc1Cl)\Br,non-mutagenic
+3671-78-1,O=C(Nc1ccc2c(Cc3ccccc23)c1)c4ccccc4,mutagenic
+38661-82-4,CC(Cl)c1ccccc1,non-mutagenic
+112022-13-6,CN(C)CCNC(=O)c1cccc2Oc3ccccc3Nc12,mutagenic
+91-21-4,C1Cc2ccccc2CN1,non-mutagenic
+720-39-8,CCCCc1cc(C)cc(CCCC)c1O,non-mutagenic
+20480-67-5,C1CCC2C(C1)CCc3ccccc23,non-mutagenic
+28540-82-1,CC(C)CC1NC(=O)C(C)N(C)C(=O)CNC(=O)\C(=C/c2ccccc2)\N(C)C1=O,non-mutagenic
+109621-20-7,COC(=O)C(CSCC(C)Br)NC(=O)C,mutagenic
+54292-61-4,Cc1cc(ccc1N=Nc2cccnc2)N(CCO)CCO,non-mutagenic
+89459-43-8,CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12,mutagenic
+43192-03-6,Cc1ccc(NO)cc1[N+](=O)[O-],non-mutagenic
+7786-61-0,COc1cc(C=C)ccc1O,non-mutagenic
+NOCAS_M385,CCc1cccc2cc(oc12)[C@H](O)CNC(C)(C)C,non-mutagenic
+122021-01-6,CCCCC(CC)COC(=O)c1ccc(cc1)N(C)N=O,non-mutagenic
+813-78-5,COP(=O)(O)OC,non-mutagenic
+577-59-3,CC(=O)c1ccccc1[N+](=O)[O-],non-mutagenic
+92-36-4,Cc1ccc2nc(sc2c1)c3ccc(N)cc3,mutagenic
+13506-76-8,Cc1cccc(c1C(O)O)[N+](=O)[O-],mutagenic
+439-14-5,CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13,non-mutagenic
+7364-25-2,Oc1[nH]nc2ccccc12,non-mutagenic
+109-01-3,CN1CCNCC1,non-mutagenic
+4424-06-0,O=C1c2ccc3c4nc5ccccc5n4C(=O)c6ccc(c7nc8ccccc8n17)c2c36,mutagenic
+218-02-0,c1ccc2c(c1)ccc3c4ccncc4ccc23,mutagenic
+131-73-7,[O-][N+](=O)c1cc(c(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+1321-94-4,Cc1ccc2ccccc2c1,non-mutagenic
+5329-87-3,[O-][N+](=O)c1ccc2c(CCc3ccccc23)c1,mutagenic
+63224-44-2,CCCCCCCCCCCCCC(=O)ON(C(=O)C)c1ccc2c(Cc3ccccc23)c1,mutagenic
+85-68-7,CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2,non-mutagenic
+98114-62-6,OCN=N,mutagenic
+75-50-3,CN(C)C,non-mutagenic
+108-91-8,NC1CCCCC1,non-mutagenic
+72-56-0,CCc1ccc(cc1)C(C(Cl)Cl)c2ccc(CC)cc2,mutagenic
+128505-52-2,CCN(CC)C(=S)SSCC(NC(=O)C)C(=O)O,non-mutagenic
+738-70-5,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,non-mutagenic
+131-92-0,O=C(Nc1cccc2C(=O)c3c(ccc4c5cc(NC(=O)c6ccccc6)c7C(=O)c8ccccc8C(=O)c7c5[nH]c34)C(=O)c12)c9ccccc9,non-mutagenic
+1888-89-7,C(CC1CO1)C2CO2,mutagenic
+61734-86-9,CCCCCN(CCCCO)N=O,mutagenic
+104-04-1,CC(=O)Nc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+17135-78-3,Clc1ccc2cc3ccccc3cc2c1,mutagenic
+34430-26-7,CCCC[CH-][N+](=O)[O-],non-mutagenic
+68006-83-7,Cc1cc2c3ccccc3[nH]c2nc1N,mutagenic
+63-56-9,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,non-mutagenic
+5875-25-2,CC(Br)C(=O)N,mutagenic
+1732-23-6,Nc1cc2ccc3cccc4ccc(c1)c2c34,mutagenic
+50-01-1,NC(=N)N,non-mutagenic
+88598-59-8,OC1C=Cc2c(cc3ccc4ccc(c5ccc2c3c45)[N+](=O)[O-])C1O,mutagenic
+144-48-9,NC(=O)CI,non-mutagenic
+6629-29-4,Cc1c(N)cc(N)cc1[N+](=O)[O-],mutagenic
+89811-25-6,CC(C)CNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+98931-06-7,CCCn1cc2CC3C(CC(C)CN3C#N)c4cccc1c24,mutagenic
+620-26-8,Cc1cccc(c1)N=O,non-mutagenic
+31431-39-7,COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3,mutagenic
+96910-70-2,CC1(C)C[C@H]2C=C(CO)[C@]3(C[C@@]3(C)[C@@H]2C1)C=O,mutagenic
+54607-64-6,OC(=O)c1occ(c2ccccc2)c1c3ccccc3,non-mutagenic
+67019-28-7,O=C(Nc1snc2ccccc12)c3ccccc3,mutagenic
+620-88-2,[O-][N+](=O)c1ccc(Oc2ccccc2)cc1,mutagenic
+93-72-1,CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O,non-mutagenic
+41840-28-2,Cc1cc(C)nc(SC(=O)OC(C)(C)C)n1,non-mutagenic
+163275-64-7,Fc1ccc(F)c2c1ccc3cccnc23,mutagenic
+105-36-2,CCOC(=O)CBr,mutagenic
+106-44-5,Cc1ccc(O)cc1,non-mutagenic
+606-35-9,COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+2498-77-3,Cc1cccc2ccc3cc4ccccc4cc3c12,mutagenic
+136112-73-7,Nc1ncnc2c1ncn2c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-],mutagenic
+66842-42-0,Cc1c2ccccc2c([C@@H]3CO3)c4ccccc14,mutagenic
+99-98-9,CN(C)c1ccc(N)cc1,mutagenic
+25125-72-8,N1[C@@H]([C@H]1c2ccccc2)c3ccccc3,mutagenic
+25799-70-6,COc1ccc(c2c(NCCCN(C)C)c3ccccc3nc12)[N+](=O)[O-],mutagenic
+96014-36-7,Nc1ccc2[nH]c3ccccc3c2c1[N+](=O)[O-],mutagenic
+51938-14-8,CCCCN(CCO)N=O,mutagenic
+107-22-2,O=CC=O,mutagenic
+74877-25-1,O=C1C=Cc2c(ccc3cc4ccccc4cc23)C1=O,non-mutagenic
+144-62-7,OC(=O)C(=O)O,non-mutagenic
+NOCAS_M450,CC[C@@H](C)Nc1ccc(N[C@H](C)CC)cc1,non-mutagenic
+892-17-1,Cc1cc2C(=O)CCc2c3ccc4ccccc4c13,mutagenic
+111-30-8,O=CCCCC=O,mutagenic
+64314-52-9,C[C@@H]1O[C@H](C[C@H](N)[C@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)CO,mutagenic
+7681-76-7,Cn1c(COC(=O)N)ncc1[N+](=O)[O-],mutagenic
+85431-61-4,CC1C(O)CCC2=CC(=O)C3(OC3C12C)C4(CO)CO4,mutagenic
+55-86-7,CN(CCCl)CCCl,mutagenic
+130-15-4,O=C1C=CC(=O)c2ccccc12,mutagenic
+86-87-3,OC(=O)Cc1cccc2ccccc12,non-mutagenic
+67392-87-4,CC12CCC(=O)C=C1C3CC3C4C2CCC5(C)C4C6CC6C57CCC(=O)O7,non-mutagenic
+92116-67-1,CNc1ccc2ncc(C)nc2c1N,non-mutagenic
+137-26-8,CN(C)C(=S)SSC(=S)N(C)C,mutagenic
+100-51-6,OCc1ccccc1,non-mutagenic
+184582-58-9,Oc1c2ccccc2nc3ccc4OCCOc4c13,mutagenic
+81-13-0,CC(C)(CO)C(O)C(=O)NCCCO,non-mutagenic
+630-17-1,CC(C)(C)CBr,non-mutagenic
+56986-35-7,CCCCN(N=O)[C@@H](CCC)OC(=O)C,mutagenic
+142078-76-0,OC1C(O)c2cccnc2C3OC13,non-mutagenic
+68884-32-2,C(C1CO1)c2cccc3ccccc23,mutagenic
+5417-50-5,CC(=O)Nc1cnc2ccccc2c1,non-mutagenic
+155164-64-0,CCC(=O)N1N=CC(=C(Cl)C1=O)Cl,non-mutagenic
+5784-45-2,Clc1nncc2ccccc12,non-mutagenic
+89-62-3,Cc1ccc(N)c(c1)[N+](=O)[O-],mutagenic
+93-05-0,CCN(CC)c1ccc(N)cc1,mutagenic
+96-37-7,CC1CCCC1,non-mutagenic
+28164-57-0,Cc1cc(O)c2C(=O)C=C(C(=O)c2c1)c3c(C)cc4C(=O)C=CC(=O)c4c3O,non-mutagenic
+98151-91-8,O[C@H]1C=Cc2cc3ccc4c(ccc5ccc(c2[C@@H]1O)c3c45)[N+](=O)[O-],mutagenic
+205-82-3,c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,mutagenic
+127072-59-7,CC\C=C\C=C\C=C\C=C\C=C\SCC(O)CO,non-mutagenic
+5496-41-3,COc1ccc(cc1OC)c2nc(c3ccccc3)c([nH]2)c4ccccc4,mutagenic
+92134-95-7,CC(O)C(O)C(O)C(O)C1SCCN1N=O,non-mutagenic
+1929-73-3,CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl,non-mutagenic
+10453-89-1,CC(=CC1C(C(=O)O)C1(C)C)C,non-mutagenic
+935-95-5,Oc1c(Cl)c(Cl)cc(Cl)c1Cl,non-mutagenic
+30560-19-1,COP(=O)(NC(=O)C)SC,non-mutagenic
+230-46-6,c1cnc2c(c1)ccc3ncccc23,mutagenic
+1928-38-7,COC(=O)COc1ccc(Cl)cc1Cl,non-mutagenic
+480-22-8,Oc1cccc2cc3cccc(O)c3c(O)c12,non-mutagenic
+4394-00-7,OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F,non-mutagenic
+5632-47-3,O=NN1CCNCC1,mutagenic
+135294-98-3,BrCc1ccc2c3ccccc3c4cccc1c24,mutagenic
+75-34-3,CC(Cl)Cl,non-mutagenic
+75888-03-8,[O-][N+](=O)c1oc(\C=N\N2CCCNC2=O)cc1,mutagenic
+1504-74-1,COc1ccccc1\C=C/C=O,mutagenic
+703-83-3,CCNc1snc2ccccc12,non-mutagenic
+70092-13-6,Cc1c2ccccc2c(C)c3c4C=CC(=O)C(=O)c4ccc13,non-mutagenic
+3930-20-9,CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1,non-mutagenic
+75996-85-9,CCOC(=O)Cc1c(C(=O)O)c2ccccc2n1C,non-mutagenic
+61691-82-5,COc1ccc(cc1)[C@H](OC(=O)C)C=C,mutagenic
+10088-95-6,C\C=C\C1=CC2=C(C(=O)O1)C(=O)C(O)C(C)O2,non-mutagenic
+431-03-8,CC(=O)C(=O)C,mutagenic
+92433-40-4,CC(=O)Nc1cc2Cc3ccccc3c2cc1Cl,mutagenic
+110-16-7,OC(=O)\C=C/C(=O)O,non-mutagenic
+33704-61-9,CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C,non-mutagenic
+109-70-6,ClCCCBr,mutagenic
+60-80-0,CN1N(C(=O)C=C1C)c2ccccc2,non-mutagenic
+68688-84-6,CC1(O)C=Cc2cc3c(ccc4ccccc34)c5CCC1(O)c25,mutagenic
+108-68-9,Cc1cc(C)cc(O)c1,non-mutagenic
+91626-52-7,CS(=O)(=O)N1N=CC(=C(Cl)C1=O)Cl,mutagenic
+95-33-0,C1CCC(CC1)NSc2nc3ccccc3s2,non-mutagenic
+73198-02-4,OCC1NC(Cc2c1[nH]c3ccccc23)C(=O)O,non-mutagenic
+60971-98-4,COC(=O)C1=C(C)C(C)(O)OC1=O,non-mutagenic
+16239-84-2,Nc1nc(\C=C/c2oc(cc2)[N+](=O)[O-])cs1,mutagenic
+89459-25-6,CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12,mutagenic
+108-70-3,Clc1cc(Cl)cc(Cl)c1,non-mutagenic
+24934-91-6,CCOP(=S)(OCC)SCCl,non-mutagenic
+580-18-7,Oc1cnc2ccccc2c1,non-mutagenic
+71-41-0,CCCCCO,non-mutagenic
+160543-14-6,Cc1c2ccc3C(O)C(O)C=Cc3c2nc4ccc(CO)cc14,mutagenic
+1953-54-4,Oc1ccc2[nH]ccc2c1,non-mutagenic
+15012-61-0,CCC1=C(OC)C(=O)c2c(O)c(OC)c(OC)c(O)c2C1=O,non-mutagenic
+144-80-9,CC(=O)NS(=O)(=O)c1ccc(N)cc1,non-mutagenic
+24085-03-8,CC(C)(C)N(CC(O)c1ccc(O)c(CO)c1)Cc2ccccc2,mutagenic
+1769-41-1,O\N=C\C(=O)Nc1ccccc1,non-mutagenic
+6653-71-0,CC(Br)C(=O)NCc1ccccc1,mutagenic
+198-55-0,c1cc2cccc3c4cccc5cccc(c(c1)c23)c45,mutagenic
+578-95-0,Oc1c2ccccc2nc3ccccc13,non-mutagenic
+138805-33-1,CC(=O)Nc1ccc(C)c(c1)N=Nc2cc(NC(=O)C)ccc2C,non-mutagenic
+24684-56-8,Cc1cc2C(=O)[C@@H](O)Cc2c3ccc4ccccc4c13,mutagenic
+119-34-6,Nc1ccc(O)c(c1)[N+](=O)[O-],mutagenic
+75-05-8,CC#N,non-mutagenic
+2304-85-0,O=C1C=Cc2ccc3C=CC(=O)c4ccc1c2c34,mutagenic
+84-88-8,Oc1ccc(c2cccnc12)S(=O)(=O)O,mutagenic
+110417-88-4,CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc2ccccc2)c3nccs3)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C,non-mutagenic
+112368-27-1,Clc1ccc(N2C(=O)CCC2=O)c(Cl)c1Cl,non-mutagenic
+29975-16-4,Clc1ccc2c(c1)C(=NCc3nncn23)c4ccccc4,non-mutagenic
+96614-59-4,NC(CCC(=O)NC(CS\C(=C\Cl)\Cl)C(=O)NCC(=O)O)C(=O)O,mutagenic
+25168-26-7,CC(C)CCCCCOC(=O)Cc1ccc(Cl)cc1Cl,non-mutagenic
+4436-24-2,C(C1CO1)c2ccccc2,mutagenic
+NOCAS_M123,N[C@@H](CS\C(=C\Cl)\Cl)C(=O)O,mutagenic
+131-17-9,C=CCOC(=O)c1ccccc1C(=O)OCC=C,non-mutagenic
+709-98-8,CCC(=O)Nc1ccc(Cl)c(Cl)c1,non-mutagenic
+3351-30-2,Cc1cccc2ccc3c4ccccc4ccc3c12,mutagenic
+7350-43-8,CC(=O)Nc1nc(\C=C/c2oc(cc2)[N+](=O)[O-])cs1,mutagenic
+86-86-2,NC(=O)Cc1cccc2ccccc12,mutagenic
+21314-05-6,Nc1ncnc2c1ncn2c3ccc(cc3)[N+](=O)[O-],mutagenic
+146177-57-3,Cc1cc2c(nc(N)n2C)c3nccnc13,mutagenic
+15545-48-9,CN(C)C(=O)Nc1ccc(C)c(Cl)c1,non-mutagenic
+NOCAS_M219,O[C@H]1C=Cc2cc3c(cc2[C@@H]1O)c4cccc5cccc3c45,mutagenic
+16709-86-7,C[Si](C)(CCl)C=C,non-mutagenic
+60448-19-3,O1[C@@H]2[C@H]1c3cccc4ccc5cc6ccccc6c2c5c34,mutagenic
+620-25-7,Cc1cccc(NO)c1,mutagenic
+122-34-9,CCNc1nc(Cl)nc(NCC)n1,non-mutagenic
+121958-18-7,C1CC2CCc3ccccc3C24OC4C1,non-mutagenic
+1943-79-9,CNC(=O)Oc1ccccc1,non-mutagenic
+77-09-8,Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4,non-mutagenic
+1198-61-4,Fc1c(F)c(Cl)c(F)c(Cl)c1F,non-mutagenic
+1520-21-4,Nc1ccc(C=C)cc1,mutagenic
+50-55-5,CO[C@H]1[C@@H](C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6,non-mutagenic
+920-66-1,OC(C(F)(F)F)C(F)(F)F,non-mutagenic
+136112-72-6,[O-][N+](=O)c1ccc(Nc2ncnc3c2ncn3c4ccc(cc4)[N+](=O)[O-])cc1,mutagenic
+3032-55-1,CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],non-mutagenic
+27969-93-3,Cc1cccc(C)c1N=Nc2c(O)ccc3ccccc23,non-mutagenic
+28921-94-0,C\C=C\C1OC(=O)C=CC1O,non-mutagenic
+610-30-0,OC(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+505-23-7,C1CSCSC1,mutagenic
+1552-42-7,CN(C)c1ccc(cc1)C2(OC(=O)c3cc(ccc23)N(C)C)c4ccc(cc4)N(C)C,non-mutagenic
+530-52-9,Oc1c2ccoc2nc3ccccc13,non-mutagenic
+107027-12-3,CN(C)CCNC(=O)c1cccc2ccc(nc12)c3ccccc3,mutagenic
+158321-20-1,Nc1ccc2c3ccccc3[nH]c2c1[N+](=O)[O-],mutagenic
+622-20-8,C(CSc1ccccc1)Sc2ccccc2,non-mutagenic
+723-46-6,Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1,non-mutagenic
+50880-65-4,Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c3ccc(cc3cc1S(=O)(=O)O)S(=O)(=O)O,mutagenic
+5401-94-5,[O-][N+](=O)c1ccc2[nH]ncc2c1,mutagenic
+28920-43-6,ClC(=O)OCC1c2ccccc2c3ccccc13,mutagenic
+81851-68-5,Cc1cc2ccccc2c3ccc4C(O)C(O)C5OC5c4c13,mutagenic
+76014-81-8,CN(CCCC(O)c1cccnc1)N=O,mutagenic
+32588-76-4,Brc1c(Br)c(Br)c2C(=O)N(CCN3C(=O)c4c(Br)c(Br)c(Br)c(Br)c4C3=O)C(=O)c2c1Br,non-mutagenic
+60129-60-4,CC12CCCC(C)(C1CCC34CC(=C)C(CCC23)(C4)OC5OC(CO)C(O)C(O)C5O)C(=O)O,mutagenic
+55556-94-0,C[C@H]1CN(CCN1N=O)N=O,mutagenic
+110-86-1,c1ccncc1,non-mutagenic
+107-04-0,ClCCBr,mutagenic
+191-07-1,c1cc2ccc3ccc4ccc5ccc6ccc1c7c6c5c4c3c27,mutagenic
+99-33-2,[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Cl,mutagenic
+610-66-2,[O-][N+](=O)c1ccccc1CC#N,mutagenic
+34866-46-1,CC(C)(C)NCC(O)c1ccc(O)c(NC(=O)N)c1,non-mutagenic
+106-22-9,CC(CCO)CCC=C(C)C,non-mutagenic
+478-08-0,OCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,mutagenic
+141-78-6,CCOC(=O)C,non-mutagenic
+5461-85-8,CC(C)CN(N=O)C(=N)N[N+](=O)[O-],mutagenic
+87-51-4,OC(=O)Cc1c[nH]c2ccccc12,non-mutagenic
+695-99-8,ClC1=CC(=O)C=CC1=O,non-mutagenic
+100-14-1,[O-][N+](=O)c1ccc(CCl)cc1,mutagenic
+107-12-0,CCC#N,non-mutagenic
+153260-26-5,CC(=O)Nc1nc2C3=CCCN(CC=C)C3CCc2s1,non-mutagenic
+52748-31-9,O1C=CC2OC2C=C1,non-mutagenic
+147293-13-8,Cn1c(N)nc2c3ncccc3ccc12,mutagenic
+24815-24-5,CO[C@H]1[C@@H](C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\c6cc(OC)c(OC)c(OC)c6,non-mutagenic
+56211-40-6,CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2,non-mutagenic
+4741-24-6,O1OC2c3ccccc3C1c4ccccc24,non-mutagenic
+94500-46-6,ClCc1cc2cc3ccccc3c4ccc5cccc1c5c24,mutagenic
+110-69-0,CCC\C=N/O,mutagenic
+15403-45-9,COC(=O)c1cc(ccc1N)c2ccc(N)c(c2)C(=O)OC,mutagenic
+1646-75-9,CSC(C)(C)\C=N/O,non-mutagenic
+16400-63-8,ClCC(=C)Br,mutagenic
+216-48-8,C1=Cc2cc3c4ccccc4ccc3c5cccc1c25,mutagenic
+NOCAS_M367,BrC[C@@H](Br)[C@@H]1CC[C@@H](Br)[C@@H](Br)C1,non-mutagenic
+95-16-9,c1ccc2scnc2c1,non-mutagenic
+117-82-8,COCCOC(=O)c1ccccc1C(=O)OCCOC,mutagenic
+26196-04-3,COC1OC1(C)C,mutagenic
+85048-96-0,OCC1OC(O)C(O)C(Op2(OC3C(O)C(O)OC(CO)C3O)np(OC4C(O)C(O)OC(CO)C4O)(OC5C(O)C(O)OC(CO)C5O)np(OC6C(O)C(O)OC(CO)C6O)(OC7C(O)C(O)OC(CO)C7O)n2)C1O,non-mutagenic
+98640-42-7,CC(=O)NC(CS\C(=C(/F)\C(F)(F)F)\F)C(=O)O,non-mutagenic
+29814-12-8,CC(C)OC1OC(=O)C(=C1Cl)Cl,mutagenic
+1874-24-4,COC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+88652-48-6,CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(C)O,non-mutagenic
+21232-47-3,[O-][N+](=Nc1ccc(Cl)c(Cl)c1)c2ccc(Cl)c(Cl)c2,non-mutagenic
+NOCAS_M395,O[C@@H]1CO[C@@](O)(CN(CC(=O)O)N=O)[C@H](O)[C@@H]1O,non-mutagenic
+127-69-5,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,non-mutagenic
+3958-57-4,[O-][N+](=O)c1cccc(CBr)c1,non-mutagenic
+20861-99-8,C1O[C@@H]1c2ccc3ccccc3c2,mutagenic
+40297-54-9,OCC1OC(C(O)C1O)n2cnc3c(NCc4ccc(cc4)[N+](=O)[O-])ncnc23,mutagenic
+78865-83-5,CCCCCCCCCCSCn1cc[n+](C)c1,mutagenic
+142741-10-4,Cc1nc(cc2c3cc(cc(c3[nH]c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic
+131-14-6,Nc1ccc2C(=O)c3cc(N)ccc3C(=O)c2c1,mutagenic
+108043-88-5,Cn1c(N)nc2c3ccc(O)nc3ccc12,mutagenic
+5598-13-0,COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,non-mutagenic
+507-19-7,CC(C)(C)Br,mutagenic
+124340-47-2,CN(C)CCNC(=O)c1cccc2[nH]c(nc12)c3ccccc3,mutagenic
+129833-02-9,CC(=O)C1(C)OC12C=Cc3ccccc3C2=O,non-mutagenic
+959-33-1,COc1ccc(\C=C\C(=O)c2ccccc2)cc1,non-mutagenic
+100772-18-7,CC(CCC(=O)O)C1CCC2C3CCc4cc(O)ccc4C3CCC12C,non-mutagenic
+109-55-7,CN(C)CCCN,non-mutagenic
+31688-71-8,CC(=O)OCc1c2ccccc2c(C)c3ccccc13,mutagenic
+60262-82-0,OC1C(Oc2ccc3ccc4cc5ccccc5c6ccc2c3c46)OC(C(O)C1O)C(=O)O,non-mutagenic
+41044-12-6,CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4ccccc4n3C,non-mutagenic
+20153-98-4,COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2,non-mutagenic
+24424-99-5,CC(C)(C)OC(=O)OC(=O)OC(C)(C)C,non-mutagenic
+24554-26-5,[O-][N+](=O)c1oc(cc1)c2csc(NC=O)n2,mutagenic
+23452-05-3,COc1cc(O)c2C(=O)Oc3cc(O)cc(C)c3c2c1,non-mutagenic
+125-46-2,CC(=O)C1C(=O)C=C2Oc3c(C(=O)C)c(O)c(C)c(O)c3C2(C)C1=O,non-mutagenic
+25635-22-7,CCOC(=O)c1cccc2cccnc12,non-mutagenic
+120-22-9,CCN(CC)c1ccc(cc1)N=O,mutagenic
+52101-40-3,OC(=O)c1oc(c(c2ccccc2)c1c3ccccc3)[N+](=O)[O-],mutagenic
+528-29-0,[O-][N+](=O)c1ccccc1[N+](=O)[O-],mutagenic
+4337-65-9,CCCC[C@@H](CC)COC(=O)CCCCC(=O)O,non-mutagenic
+9003-39-8,C=CN1CCCC1=O,non-mutagenic
+118-71-8,CC1=C(O)C(=O)C=CO1,mutagenic
+580-22-3,Nc1ccc2ccccc2n1,mutagenic
+94-59-7,C=CCc1ccc2OCOc2c1,non-mutagenic
+123-91-1,C1COCCO1,non-mutagenic
+110933-34-1,Cc1c2ccccc2c(COS(=O)(=O)O)c3ccc4ccccc4c13,mutagenic
+120-36-5,CC(Oc1ccc(Cl)cc1Cl)C(=O)O,non-mutagenic
+76215-00-4,CC(=O)OCN(CCCl)N=O,mutagenic
+35483-50-2,COC(=O)CC1Cc2cc3cc(OC)c(c(O)c3c(O)c2C(=O)O1)c4c(O)c5c(O)c6C(=O)OC(CC(=O)OC)Cc6cc5cc4OC,non-mutagenic
+33942-93-7,Cc1ccc2nc3c(ccc4ccccc34)cc2c1,mutagenic
+612-83-9,Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2,mutagenic
+79243-67-7,CCCC1(O)CCC2C3CCC4CC(=O)CC(C)C4(C)C3CCC12C,non-mutagenic
+80-40-0,CCOS(=O)(=O)c1ccc(C)cc1,mutagenic
+108-24-7,CC(=O)OC(=O)C,non-mutagenic
+7132-67-4,Nc1c2ccccc2nc3ccc(O)cc13,mutagenic
+15176-29-1,CCC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O,non-mutagenic
+2453-44-3,O=C(\C=C\c1ccccc1)c2ccc(cc2)c3ccccc3,non-mutagenic
+24684-49-9,COc1cc2c3CCC(=O)c3cc(C)c2c4ccccc14,mutagenic
+533-31-3,Oc1ccc2OCOc2c1,non-mutagenic
+91-22-5,c1ccc2ncccc2c1,mutagenic
+21919-05-1,NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+NOCAS_M209,CC(=C)C(=O)OC[C@H](Br)CBr,mutagenic
+NOCAS_M425,CC\C=C\[C@@H](CC)C=O,non-mutagenic
+49852-84-8,ClCc1c2ccccc2c3ccc4cccc5ccc1c3c45,non-mutagenic
+101-83-7,C1CCC(CC1)NC2CCCCC2,non-mutagenic
+99026-65-0,CC(=O)Nc1cc(O)c2ccc3cccc4ccc1c2c34,mutagenic
+619-67-0,NNc1ccc(cc1)C(=O)O,non-mutagenic
+81593-13-7,CCOP(=O)(OCC)N1C2C1c3ccccc3c4ccccc24,mutagenic
+2363-23-7,CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+29122-68-7,CC(C)NCC(O)COc1ccc(CC(=O)N)cc1,non-mutagenic
+620-22-4,Cc1cccc(c1)C#N,non-mutagenic
+506-21-8,CCCCC\C=C\C\C=C\CCCCCCCC(=O)O,non-mutagenic
+96-34-4,COC(=O)CCl,non-mutagenic
+535-80-8,OC(=O)c1cccc(Cl)c1,non-mutagenic
+106-46-7,Clc1ccc(Cl)cc1,non-mutagenic
+146724-31-4,OCc1cc2ccc3cccnc3c2[nH]1,non-mutagenic
+23255-93-8,CCN(CC)CCNc1ccc(COS(=O)(=O)C)c2Sc3ccccc3C(=O)c12,mutagenic
+153654-35-4,Oc1ccc2c3ccccc3[nH]c2c1[N+](=O)[O-],non-mutagenic
+874-42-0,Clc1ccc(C=O)c(Cl)c1,non-mutagenic
+74339-99-4,Oc1ccc2c(c1)c3cc4ccccc4c5cc6ccccc6c2c35,mutagenic
+609-65-4,ClC(=O)c1ccccc1Cl,mutagenic
+312304-87-3,CC(=O)OCN(CCCCl)N=O,mutagenic
+NOCAS_M38,COc1cc(O)c2C(=O)c3c(OC)cc4O[C@@H]5OC=C[C@H]5c4c3Oc2c1OC,mutagenic
+77784-21-5,COc1ccc2c(cc3N(C)C(=O)C(=O)c4cc5OCOc5c2c34)c1OC,mutagenic
+56803-37-3,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc1,non-mutagenic
+NOCAS_M236,C[C@@H](Br)CBr,mutagenic
+4569-77-1,Nc1cc2nc3ccccc3nc2cc1O,mutagenic
+6111-78-0,Cc1cccc2cc3ccc4ccccc4c3cc12,mutagenic
+34549-30-9,OCC(CO)(CCBr)CCBr,mutagenic
+76-03-9,OC(=O)C(Cl)(Cl)Cl,non-mutagenic
+130965-73-0,OS(=O)(=O)OCc1ccc2ccc3cccc4ccc1c2c34,mutagenic
+7473-93-0,[O-][N+](=O)c1ccccc1\C=C\C(=O)c2ccccc2,non-mutagenic
+2429-73-4,Nc1ccc2cc(c(N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5c(O)c6c(N)cc(cc6cc5S(=O)(=O)O)S(=O)(=O)O)c(O)c2c1)S(=O)(=O)O,mutagenic
+NOCAS_M563,CCCCCCCCCC[C@H]1CO1,non-mutagenic
+129176-04-1,ClC1OC1CBr,mutagenic
+28804-88-8,Cc1ccc2ccccc2c1C,non-mutagenic
+119-93-7,Cc1cc(ccc1N)c2ccc(N)c(C)c2,mutagenic
+50-06-6,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2,mutagenic
+5397-37-5,[O-][N+](=O)c1ccc2Cc3ccccc3c2c1,mutagenic
+4809-35-2,CC(C)(c1ccc(OCC(O)CCl)cc1)c2ccc(OCC(O)CCl)cc2,non-mutagenic
+786-66-3,O=C1CCc2c1ccc3c2ccc4ccccc34,mutagenic
+484-47-9,c1ccc(cc1)c2nc(c3ccccc3)c([nH]2)c4ccccc4,mutagenic
+111380-09-7,Cn1cnc(N=O)c1c2ccccc2,mutagenic
+95307-47-4,CC12CCCC(C)(C1CCC34CC(O)(CCC23)C(=C)C4O)C(=O)O,non-mutagenic
+18031-40-8,CC(=C)C1CCC(=CC1)C=O,non-mutagenic
+87-86-5,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,non-mutagenic
+139953-96-1,CC\C=C\C=C\C=C\C=C\C=C\OCCCO,mutagenic
+774-15-2,CC(C)Nc1snc2ccccc12,non-mutagenic
+51410-45-8,COc1ccc(CC2CO2)cc1,mutagenic
+23590-73-0,NNc1nncc2cccnc12,mutagenic
+91-68-9,CCN(CC)c1cccc(O)c1,mutagenic
+924-42-5,OCNC(=O)C=C,non-mutagenic
+125239-64-7,COc1cc2nc3cc(N)c(OC)cc3nc2cc1N,mutagenic
+98046-74-3,Cc1cccn2c1nc3c(C)c(cnc23)[N+](=O)[O-],mutagenic
+4291-30-9,Oc1c(cccc1[N+](=O)[O-])c2ccccc2,non-mutagenic
+619-73-8,OCc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+68906-23-0,Clc1cc(Cl)c(Oc2ccc(NC=O)cc2)c(Cl)c1,mutagenic
+113124-69-9,COC1=CC(=O)c2c([nH]cc3c4CCCCc4nc23)C1=O,mutagenic
+90147-18-5,CCCOC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+1070-13-9,CCCC(=C)C=O,mutagenic
+75-31-0,CC(C)N,non-mutagenic
+82486-82-6,CCCCN(CCO[N+](=O)[O-])[N+](=O)[O-],mutagenic
+4698-96-8,C(Oc1ccc(cc1)c2ccccc2)C3CO3,mutagenic
+1477-42-5,Cc1cccc2sc(N)nc12,non-mutagenic
+14625-58-2,Cc1cccc(c1)c2oc3ccccc3n2,non-mutagenic
+99601-31-7,CCn1c(N)nc2c3nc(C)cnc3ccc12,mutagenic
+NOCAS_M108,O=C1N(C[C@H]2CO2)C(=O)N(C[C@H]3CO3)C(=O)N1C[C@H]4CO4,mutagenic
+86853-91-0,O=C1c2cccc3ccc4c5ccccc5cc1c4c23,mutagenic
+7059-24-7,COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(=O)C)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC6CC(OC7CC(OC8CC(C)(O)C(OC(=O)C)C(C)O8)C(O)C(C)O7)C(O)C(C)O6)C(=O)C(O)C(C)O,non-mutagenic
+99601-33-9,CCn1c(N)nc2c3cccnc3ccc12,mutagenic
+13838-16-9,FC(F)OC(F)(F)C(F)Cl,non-mutagenic
+29086-39-3,Cl\C=C(/Cl)\c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,non-mutagenic
+90509-02-7,COC(=O)Nc1nc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2[nH]1,non-mutagenic
+110783-84-1,COc1cc(N)cc(OC)c1N,non-mutagenic
+148174-24-7,ClCCCC(=O)\N=C\1/SN(C(=O)CCCCl)c2ccccc12,non-mutagenic
+594-20-7,CC(C)(Cl)Cl,non-mutagenic
+NOCAS_M15,CCOC(=O)[C@@H](C)C[C@](C)(C[C@H](C[C@@](C)(C[C@@H](C[C@](C)(CC)C(=O)O)C(=O)OCC)C(=O)O)C(=O)OCC)C(=O)O,mutagenic
+13014-24-9,Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,mutagenic
+540-80-7,CC(C)(C)ON=O,mutagenic
+104-91-6,Oc1ccc(cc1)N=O,mutagenic
+62450-07-1,CC1=NC(=C[C@H]2[C@@H]1Nc3ccccc23)N,mutagenic
+2318-18-5,C\C=C\1/CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C)CCC(OC1=O)C23O,mutagenic
+84-79-7,CC(=CCC1=C(O)C(=O)c2ccccc2C1=O)C,non-mutagenic
+481-73-2,OCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1,mutagenic
+26306-61-6,Nc1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1,mutagenic
+132898-07-8,Cc1cc2nc(C)c(C)nc2c3nc(N)n(C)c13,mutagenic
+99240-68-3,CC(=O)Nc1cc2Cc3ccccc3c2cc1OC(=O)c4ccccc4,non-mutagenic
+26078-25-1,CCNc1cc2OC(=O)C=C(C)c2cc1C,non-mutagenic
+88381-44-6,OC(=O)C1CSCN1N=O,non-mutagenic
+1122-58-3,CN(C)c1ccncc1,non-mutagenic
+61421-83-8,Oc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,mutagenic
+50330-59-1,CN(C)C(=O)c1nc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n2n1,non-mutagenic
+68-11-1,OC(=O)CS,non-mutagenic
+538-23-8,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,mutagenic
+5466-84-2,[O-][N+](=O)c1ccc2C(=O)OC(=O)c2c1,mutagenic
+NOCAS_M2,NC(=O)C[C@H]1CO1,mutagenic
+19408-84-5,COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,mutagenic
+NOCAS_M496,O[C@H](C#N)c1ccccc1,non-mutagenic
+50502-17-5,CC(=O)Nc1ccc2ccccc2n1,non-mutagenic
+80-71-7,CC1=C(O)C(=O)CC1,non-mutagenic
+110-30-5,CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,non-mutagenic
+56-05-3,Nc1nc(Cl)cc(Cl)n1,non-mutagenic
+41533-75-9,[O-][N+](=O)c1cccc2c(Cl)nsc12,mutagenic
+173450-37-8,CCN(CC)C(=O)c1cc(Cc2ccc(N)c(c2)C(=O)N(CC)CC)ccc1N,non-mutagenic
+24752-66-7,CC(Cl)C(=O)NCc1ccccc1,non-mutagenic
+67-99-2,CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3,non-mutagenic
+632-99-5,Cc1cc(ccc1N)C(=C2C=CC(N)C=C2)c3ccc(N)cc3,mutagenic
+7330-46-3,Nc1ccc(Cc2ccc(N)c(c2)C(=O)O)cc1C(=O)O,non-mutagenic
+34627-78-6,CC(=O)O[C@H](C=C)c1ccc2OCOc2c1,mutagenic
+100527-20-6,[O-][N+](=O)c1ccc2ccc3ccc(cc3c2c1)[N+](=O)[O-],mutagenic
+119169-78-7,CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(CCC4(C)C3CCC12C)C(=O)O,non-mutagenic
+100325-51-7,CCN1C=C(C(=O)O)C(=O)c2cc(F)c(c(F)c12)c3ccncc3,non-mutagenic
+94500-43-3,OCc1cc2c3ccccc3cc4ccc5cccc1c5c24,non-mutagenic
+583-78-8,Oc1cc(Cl)ccc1Cl,non-mutagenic
+16311-38-9,[O-][N+](=O)c1ccc(cc1)c2nc3sccn3c2[N+](=O)[O-],mutagenic
+16561-29-8,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H](C=C(CO)C[C@]3(O)[C@H]2C=C(C)C3=O)[C@H]4C(C)(C)[C@@]14OC(=O)C,non-mutagenic
+136379-59-4,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCCCC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O,non-mutagenic
+19057-60-4,CC1CCC2(OC1)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C2C)OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(C)C(O)C(O)C9O,non-mutagenic
+286-75-9,C1CC2OC2CCC3OC13,non-mutagenic
+38707-70-9,O=Cc1cccc2cccnc12,mutagenic
+1817-73-8,Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+3387-36-8,OC1C(O)C(OC1COP(=O)(O)O)N2C=CC(=O)NC2=O,non-mutagenic
+4568-36-9,Oc1c(Cl)cc(Cl)cc1S(=O)(=O)c2cc(Cl)cc(Cl)c2O,non-mutagenic
+133762-80-8,CC1=CN(CC(O)CN=N#N)C(=O)NC1=O,mutagenic
+95-64-7,Cc1ccc(N)cc1C,mutagenic
+71-58-9,CC1CC2C(CCC3(C)C2CCC3(OC(=O)C)C(=O)C)C4(C)CCC(=O)C=C14,non-mutagenic
+492-27-3,OC(=O)c1cc(O)c2ccccc2n1,non-mutagenic
+138245-73-5,OC(CN=N#N)C(O)C(O)C(O)C(=O)O,mutagenic
+117135-59-8,CCCCN=NC(C)(C)OO,mutagenic
+304-81-4,[O-][n+]1c2ccccc2nc3ccccc13,mutagenic
+110419-21-1,[O-][N+](=O)c1cc(c2cccc3c4ccccc4c1c23)[N+](=O)[O-],mutagenic
+NOCAS_M262,CN1c2ccccc2C(=O)c3c(O)cc4O[C@H](Cc4c13)C(=C)C,mutagenic
+3930-19-6,COC1=C(N)C(=O)c2nc(ccc2C1=O)c3nc(C(=O)O)c(C)c(c3N)c4ccc(OC)c(OC)c4O,mutagenic
+17233-93-1,CC(C)[C@@](O)([C@@H](C)O)C(=O)O,non-mutagenic
+NOCAS_M322,OC(=O)C1=NN(C(=O)[C@H]1N=Nc2ccc(cc2)S(=O)(=O)O)c3ccc(cc3)S(=O)(=O)O,non-mutagenic
+142438-61-7,NC(=O)C12OC1C(O)(NC2=O)c3ccccc3,non-mutagenic
+2814-77-9,Oc1ccc2ccccc2c1N=Nc3ccc(cc3Cl)[N+](=O)[O-],mutagenic
+91598-92-4,CC(=O)Nc1ccc2ccc3ccc(O)c4ccc1c2c34,mutagenic
+92-94-4,c1ccc(cc1)c2ccc(cc2)c3ccccc3,non-mutagenic
+NOCAS_M348,CCCC[C@@H](CC)COS(=O)(=O)O,non-mutagenic
+110-00-9,o1cccc1,non-mutagenic
+71382-50-8,N1C2C1c3cc4ccccc4c5ccc6cccc2c6c35,mutagenic
+123392-56-3,NC(CCC(=O)NC(CSC(=O)NCCO)C(=O)NCC(=O)O)C(=O)O,non-mutagenic
+68743-68-0,CCOC(=O)N(CCCC(=O)c1cccnc1)N=O,mutagenic
+7213-98-1,CC(=O)Nc1cc2Cc3ccccc3c2cc1OC(=O)C,non-mutagenic
+89930-59-6,CCCn1cc2CC3C(C=C(C)CN3C)c4cccc1c24,mutagenic
+2980-32-7,Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1,mutagenic
+631-64-1,OC(=O)C(Br)Br,mutagenic
+38412-38-3,Cc1ccc(cc1S(=O)(=O)O)N=Nc2c(O)c(cc3ccccc23)C(=O)O,non-mutagenic
+38915-49-0,NCCN(CCCl)c1c2ccccc2nc3c1ccc4ccccc34,mutagenic
+62641-66-1,O=NN1CCCNC1=O,mutagenic
+102-08-9,S=C(Nc1ccccc1)Nc2ccccc2,non-mutagenic
+1421-63-2,CCCC(=O)c1cc(O)c(O)cc1O,mutagenic
+112022-08-9,CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3Oc12,mutagenic
+604-35-3,CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)C,non-mutagenic
+79-81-2,CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,non-mutagenic
+111238-10-9,Cc1c2ccccc2cc3ccc4C(=O)C(=O)C=Cc4c13,mutagenic
+121111-61-3,COc1ccc(cc1OC)c2nc(c3ccc(C)cc3)c([nH]2)c4ccc(C)cc4,mutagenic
+66931-57-5,C(OCc1cccc2ccccc12)C3CO3,mutagenic
+504-88-1,OC(=O)CC[N+](=O)[O-],mutagenic
+63041-90-7,[O-][N+](=O)c1c2ccccc2c3ccc4cccc5ccc1c3c45,mutagenic
+90421-84-4,O=C1N(CC2CO2)Sc3ccccc13,non-mutagenic
+6957-71-7,O=CNc1ccc2c(Cc3ccccc23)c1,mutagenic
+133502-50-8,CN(C)c1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccc(cc3)N(C)C,non-mutagenic
+25917-89-9,Cc1cc(N)c(cc1N)[N+](=O)[O-],mutagenic
+1198-27-2,Nc1c(O)ccc2ccccc12,non-mutagenic
+35142-05-3,COc1cccc2c1ccc3c(cc4OCOc4c23)C(=O)O,mutagenic
+87919-37-7,CN(CCO)C(=O)Nc1ccc(Cl)c(Cl)c1,non-mutagenic
+99601-32-8,CCn1c(N)nc2c3cccnc3cc(C)c12,mutagenic
+75605-59-3,C[n+]1c2ccccc2cc3c(N)cccc13,mutagenic
+147151-67-5,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC(=O)\C=C\c5cccc(c5)N(CCCl)CCCl)[C@@H]1CCC(=O)N2,mutagenic
+131862-18-5,CN(C)CCNC(=O)c1ccc2ccc3cccnc3c2n1,mutagenic
+85-48-3,OS(=O)(=O)c1cccc2cccnc12,non-mutagenic
+24903-46-6,c1ccc2c(c1)ccc3cc4ccc5ccncc5c4cc23,mutagenic
+70-54-2,NCCCCC(N)C(=O)O,mutagenic
+10549-22-1,[O-][N+](=O)c1cc2CCc3cccc4CCc(c1)c2c34,mutagenic
+18873-03-5,COc1ccc(cc1)C(=O)C2OC2c3ccccc3,non-mutagenic
+507-55-1,FC(Cl)C(F)(F)C(F)(F)Cl,non-mutagenic
+52819-96-2,COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(C(O)CC5=O)c14,mutagenic
+56299-00-4,CC1C(OC(=O)C)C2OC2C3=CC(=O)C4(CC13C)OC4(C)C=O,mutagenic
+121111-59-9,Cc1ccc(cc1)c2nc([nH]c2c3ccc(C)cc3)c4ccc(C)cc4C,mutagenic
+86674-49-9,Oc1cc(c2ccc3cccc4ccc1c2c34)[N+](=O)[O-],mutagenic
+7068-83-9,CCCCN(C)N=O,mutagenic
+39093-14-6,COc1cc(C)cc2C(=O)C(=CC(=O)c12)c3c(C)cc4C(=O)C=CC(=O)c4c3OC,non-mutagenic
+98-01-1,O=Cc1occc1,mutagenic
+4245-77-6,CCN(N=O)C(=N)N[N+](=O)[O-],mutagenic
+90301-92-1,Cl\C=C\c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,non-mutagenic
+609-19-8,Oc1cc(Cl)c(Cl)c(Cl)c1,non-mutagenic
+23184-66-9,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,mutagenic
+2244-21-5,ON1CN(Cl)CN(Cl)C1,non-mutagenic
+NOCAS_M509,CCCC[C@@H](CC)C=O,non-mutagenic
+55557-02-3,COC(=O)C1=CCCN(C1)N=O,mutagenic
+36097-31-1,CN(CCO)C(=O)Nc1ccccc1,non-mutagenic
+640-15-3,CCSCCSP(=S)(OC)OC,non-mutagenic
+71989-02-1,Cc1c2ccccc2cc3c4C=CC(=O)C(=O)c4ccc13,mutagenic
+13523-86-9,CC(C)NCC(O)COc1cccc2[nH]ccc12,non-mutagenic
+60657-25-2,OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O,mutagenic
+10540-29-1,CC\C(=C(\c1ccccc1)/c2ccc(OCCN(C)C)cc2)\c3ccccc3,non-mutagenic
+548-39-0,O=C1C=Cc2cccc3cccc1c23,mutagenic
+18774-85-1,CCCCCCN(N=O)C(=O)N,mutagenic
+97-63-2,CCOC(=O)C(=C)C,non-mutagenic
+26780-96-1,CC1C(C)(C)Nc2ccccc2C1(C)C3C(C)(C)Nc4ccccc4C3(C)C,non-mutagenic
+2687-40-3,CC(=O)Nc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+57-47-6,CNC(=O)Oc1ccc2N(C)C3N(C)CCC3(C)c2c1,non-mutagenic
+619-72-7,[O-][N+](=O)c1ccc(cc1)C#N,non-mutagenic
+768-52-5,CC(C)Nc1ccccc1,non-mutagenic
+113698-23-0,Cc1nc2C(=O)C(=CC(=O)c2c3[nH]c4ccccc4c13)N5CC5,mutagenic
+2466-76-4,CC(=O)n1ccnc1,non-mutagenic
+NOCAS_M573,CC1(C)C[C@H](C[C@](C)(CN=C=O)C1)N=C=O,non-mutagenic
+147293-15-0,Cn1c(N)nc2c3ccncc3ccc12,mutagenic
+5392-40-5,CC(=CCC\C(=C/C=O)\C)C,non-mutagenic
+114899-77-3,COc1cc2c(CCN[C@]23CSC4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O,mutagenic
+962-32-3,O1C2C1c3cc4ccccc4cc3c5ccccc25,mutagenic
+199536-79-3,BrC(Br)C1=C(Br)C(=O)OC1,mutagenic
+89925-00-8,CC1(CO1)C(=O)N,mutagenic
+122-39-4,N(c1ccccc1)c2ccccc2,non-mutagenic
+105708-80-3,OCc1c2ccccc2cc3c1ccc4ccccc34,mutagenic
+67151-57-9,Cc1ccc(cc1N=[N+]([O-])c2cc(ccc2C)[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+NOCAS_M132,C[C@@H]1CNC(=O)N1c2ncc(s2)[N+](=O)[O-],mutagenic
+NOCAS_M571,CCCC[C@@H](CC)COP(=O)(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC,non-mutagenic
+105-11-3,ONc1ccc(cc1)N=O,mutagenic
+51489-62-4,Clc1ccc(Oc2ccc(NC=O)cc2)cc1,mutagenic
+125974-08-5,OC1OC(=O)C(=C1CCl)Cl,mutagenic
+82-62-2,Oc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-],non-mutagenic
+550-60-7,Oc1ccc2ccccc2c1[N+](=O)[O-],mutagenic
+56-38-2,CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-],non-mutagenic
+79642-27-6,Nc1[nH]ccc2nc3ccccc3c12,mutagenic
+64091-91-4,CN(CCCC(=O)c1cccnc1)N=O,mutagenic
+609-15-4,CCOC(=O)C(Cl)C(=O)C,non-mutagenic
+129812-26-6,CC1=CC(=O)Oc2ccc3OC4(C)OOC4(C)c3c12,mutagenic
+538-75-0,C1CCC(CC1)N=C=NC2CCCCC2,non-mutagenic
+473-55-2,CC1CCC2CC1C2(C)C,non-mutagenic
+132934-48-6,[O-][N+](=O)c1cccc2c1ncc3cnc4ccccc4c23,mutagenic
+91-53-2,CCOc1ccc2NC(C)(C)C=C(C)c2c1,non-mutagenic
+42373-04-6,C[n+]1ccsc1N=Nc2c(c3ccccc3)n(C)c4ccccc24,mutagenic
+50-33-9,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,non-mutagenic
+34237-98-4,Nc1ccc(cc1Br)c2ccc(N)c(Br)c2,mutagenic
+15687-27-1,CC(C)Cc1ccc(cc1)C(C)C(=O)O,non-mutagenic
+16354-55-5,CCc1c2ccccc2c(C)c3ccc4ccccc4c13,non-mutagenic
+1836-75-5,[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1,mutagenic
+51-43-4,CNCC(O)c1ccc(O)c(O)c1,non-mutagenic
+109-08-0,Cc1cnccn1,non-mutagenic
+61695-73-6,C1O[C@@H]1c2c3ccccc3cc4ccccc24,mutagenic
+230-27-3,c1ccc2c(c1)ccc3cccnc23,mutagenic
+135-88-6,N(c1ccccc1)c2ccc3ccccc3c2,non-mutagenic
+58329-89-8,Cc1ccc(cc1)N=Nc2ccc(cc2)N(CCO)CCO,non-mutagenic
+106807-80-1,CNC(=O)N(O)C(=O)C,mutagenic
+50-27-1,CC12CCC3C(CCc4cc(O)ccc34)C1CC(O)C2O,non-mutagenic
+994-05-8,CCC(C)(C)OC,non-mutagenic
+1576-87-0,CC\C=C\C=O,mutagenic
+589-18-4,Cc1ccc(CO)cc1,non-mutagenic
+131229-62-4,CCCCON(OC(=O)C)C(=O)c1ccc(Cl)cc1,mutagenic
+155603-50-2,CCCCC(CC)COC(=O)c1ccc(cc1)C(=O)O,non-mutagenic
+NOCAS_M305,CO[C@@H]1C[C@](C)(O)Cc2cc3C(=O)c4c5O[C@@H]6O[C@@](C)([C@H](O)[C@H]([C@H]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c12,mutagenic
+121-32-4,CCOc1cc(C=O)ccc1O,non-mutagenic
+62902-12-9,CNc1ccc(cc1)C(=C2C=CC(=NC)C=C2)c3ccc(cc3)N(C)C,non-mutagenic
+103554-58-1,CN(C)CCNC(=O)c1cccc2c(O)c3ccccc3nc12,mutagenic
+42579-28-2,O=NN1CC(=O)NC1=O,mutagenic
+95152-79-7,Cc1cn2c(c(nc2s1)c3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+124-04-9,OC(=O)CCCCC(=O)O,non-mutagenic
+57-06-7,C=CCN=C=S,mutagenic
+518-28-5,COc1cc(cc(OC)c1OC)C2C3C(COC3=O)C(O)c4cc5OCOc5cc24,non-mutagenic
+106-65-0,COC(=O)CCC(=O)OC,non-mutagenic
+959-23-9,COc1ccc(cc1)C(=O)\C=C\c2ccccc2,non-mutagenic
+28911-01-5,Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12,non-mutagenic
+149127-56-0,CN=NC(C)(C)OO,mutagenic
+93-68-5,CC(=O)CC(=O)Nc1ccccc1C,non-mutagenic
+155506-70-0,CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC2COC3(CCCC3)O2)C1c4cccc(Cl)c4,non-mutagenic
+158470-95-2,CC1C2C(=Nc3ccc(C)cc23)N(C)c4ccc(C)cc14,mutagenic
+139953-98-3,CC\C=C\C=C\C=C\C=C\C=C\OCC(O)c1ccccc1,mutagenic
+77-90-7,CCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)C)C(=O)OCCCC,non-mutagenic
+389104-62-5,CC(C)c1cc(cc(C(C)C)c1N)c2ccccc2,non-mutagenic
+142022-84-2,O=S1(=O)c2cccc3ccc4c5ccccc5cc1c4c23,mutagenic
+220168-47-8,O=Cc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,mutagenic
+108893-58-9,CC1(C)CC2=C(C=O)C3(CC3(C)C(O)C2(O)C1)C=O,mutagenic
+585-79-5,[O-][N+](=O)c1cccc(Br)c1,mutagenic
+155144-64-2,Cc1cc(cc(C)n1)c2cc3N(C4CC4)C5=CC(=O)N(O)C(=O)N5c3cc2F,mutagenic
+166546-23-2,CN1CCN(CC1)c2ccc3[nH]c(CCCCCCc4ccc5[nH]c(nc5c4)c6ccc(cc6)N(CCCl)CCCl)nc3c2,non-mutagenic
+157730-37-5,Cn1c(N)nc2nc3cccnc3cc12,non-mutagenic
+25990-37-8,COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C[C@H](C(=C23)C)c4cocc4)[C@@H]5OC(=O)[C@]6(C)C=CC(=O)[C@@]1(C)C56,non-mutagenic
+52315-07-8,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,non-mutagenic
+94339-55-6,OC1CC=Cc2c1cc3ccc4cccc5ccc2c3c45,mutagenic
+51410-44-7,COc1ccc(cc1)C(O)C=C,non-mutagenic
+73391-96-5,CN(Cc1ccccc1)C(=O)CBr,non-mutagenic
+580-16-5,Oc1ccc2ncccc2c1,non-mutagenic
+75-15-0,S=C=S,non-mutagenic
+2031-67-6,CCO[Si](C)(OCC)OCC,non-mutagenic
+78281-06-8,ON(C=O)c1ccc(cc1)c2ccccc2,mutagenic
+480-85-3,OCC1=CCN2CC[C@@H](O)[C@@H]12,non-mutagenic
+143603-72-9,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3ccc(cc3)[N+](=O)[O-],mutagenic
+111955-24-9,CC(=O)OC1COC(Nc2ccc(cc2)C(=O)O)C(OC(=O)C)C1OC(=O)C,non-mutagenic
+759-73-9,CCN(N=O)C(=O)N,mutagenic
+188970-77-6,[O-][N+](=O)c1cc2[nH]c3cc(c4ccccc4c3c2c5ccccc15)[N+](=O)[O-],mutagenic
+13911-90-5,Cc1cccc2nc3c(ccc4ccccc34)cc12,mutagenic
+55400-87-8,O1C2C1c3cc4c(cc3c5ccccc25)C6OC6c7ccccc47,mutagenic
+464-10-8,[O-][N+](=O)C(Br)(Br)Br,mutagenic
+68498-25-9,OCC1OC(CC1O)n2cnc3c2ncn4ccnc34,non-mutagenic
+109-16-0,CC(=C)C(=O)OCCOCCOCCOC(=O)C(=C)C,non-mutagenic
+82617-23-0,NC(=O)OC1CO1,mutagenic
+158729-23-8,Clc1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,non-mutagenic
+551-92-8,Cc1ncc([N+](=O)[O-])n1C,mutagenic
+17026-81-2,CCOc1ccc(NC(=O)C)cc1N,mutagenic
+103-83-3,CN(C)Cc1ccccc1,non-mutagenic
+518-75-2,C[C@H]1OC=C2C(=C(C(=O)O)C(=O)C(=C2[C@@H]1C)C)O,non-mutagenic
+NOCAS_M441,CCCCCCCCCC\C=C\[C@H]1CC(=O)OC1=O,non-mutagenic
+27032-78-6,O=C1NCNC(=O)N1,mutagenic
+60-57-1,ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@H]([C@H]5O[C@@H]45)[C@@H]3[C@]1(Cl)C2(Cl)Cl,non-mutagenic
+161697-00-3,CNc1ccc2nc(C)c(C)nc2c1C,mutagenic
+111205-70-0,COC(=O)c1oc(NO)c(c2ccccc2)c1c3ccccc3,non-mutagenic
+143924-52-1,OC1c2cccc3ccc4c5ccccc5cc1c4c23,mutagenic
+122587-23-9,COC(=O)c1oc(N)c(Cl)c1Cl,non-mutagenic
+67902-33-4,C1CC2=CC3OC3C=C(C1)O2,non-mutagenic
+97869-39-1,CC[N+](=NC)[O-],non-mutagenic
+97534-21-9,O=C(Nc1ccccc1)C2C(=O)NC(=S)NC2=O,non-mutagenic
+99346-51-7,CCCNc1c(C(=O)O)c(Cl)ccc1[N+](=O)[O-],non-mutagenic
+217-59-4,c1ccc2c3ccccc3c4ccccc4c2c1,mutagenic
+74014-51-0,CCCC(=O)OC1C(C)OC(CC1(C)OC(=O)CC)OC2C(C)OC(OC3C(CC=O)CC(C)C(O)\C=C/C=C\CC(C)OC(=O)CC(O)C3OC)C(O)C2N(C)C,non-mutagenic
+98451-51-5,Nc1cccc(c1CO)[N+](=O)[O-],non-mutagenic
+66-56-8,Oc1cccc(c1[N+](=O)[O-])[N+](=O)[O-],mutagenic
+111-44-4,ClCCOCCCl,mutagenic
+64201-68-9,[O-][N+](=O)c1ccc(cc1)c2csc(NC=O)n2,mutagenic
+2381-40-0,Cc1ccc2c(C)c3ccc4ccccc4c3nc2c1,mutagenic
+24246-00-2,[O-][N+](=O)c1cccc2csnc12,mutagenic
+616-69-3,Cc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+78-89-7,CC(Cl)CO,mutagenic
+111467-88-0,CC\C=C\C=C\C=C\C=C\C=C\OC,mutagenic
+91540-29-3,CCCCCN1C2C1c3ccccc3c4ccccc24,mutagenic
+61734-89-2,CCCCN(CCC(=O)C)N=O,mutagenic
+40568-90-9,Cc1ccc2ccc3cc4ccccc4c5ccc1c2c35,mutagenic
+114656-95-0,COC1=CC(=O)c2[nH]c(C)c3c4ccccc4nc3c2C1=O,mutagenic
+102859-52-9,[O-][N+](=O)C1=Cc2ccc3ccc4cccc5cc1c2c3c45,mutagenic
+158729-32-9,ONS(=O)(=O)c1cccc2cccnc12,non-mutagenic
+55256-55-8,COc1c2[C@@H]3C=CO[C@H]3Oc2cc4Oc5c(CCC(C)(C)O)ccc(O)c5C(=O)c14,mutagenic
+1758-68-5,Nc1ccc2C(=O)c3ccccc3C(=O)c2c1N,mutagenic
+7247-89-4,C[C@@H]1CCCCN1N=O,mutagenic
+50-65-7,Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-],mutagenic
+39007-51-7,OCC1OC(C(O)C1O)n2cnc3c2ncn4ccnc34,non-mutagenic
+95860-07-4,Cc1ccc(cc1NO)[N+](=O)[O-],non-mutagenic
+29385-43-1,Cc1cccc2[nH]nnc12,non-mutagenic
+85060-01-1,CC(O)C(C)[N+](=O)[O-],non-mutagenic
+108-22-5,CC(=C)OC(=O)C,non-mutagenic
+103878-84-8,NCCNC(=O)c1ccc(Cl)cn1,non-mutagenic
+64-75-5,CN(C)[C@H]1[C@H]2C[C@H]3C(=C(O)[C@]2(O)C(=C(C(=O)N)C1=O)O)C(=O)c4c(O)cccc4[C@@]3(C)O,non-mutagenic
+211-91-6,C1=Cc2c3c1cccc3cc4ccc5ccccc5c24,mutagenic
+28322-02-3,CC(=O)Nc1cccc2Cc3ccccc3c12,mutagenic
+36059-21-9,Cc1c(C)c(Br)c(Br)c(Br)c1Br,non-mutagenic
+109143-18-2,COc1ccc(N(CCCl)CCCl)c2oc(cc12)[N+](=O)[O-],mutagenic
+172374-57-1,CC(=O)Nc1ccc(Oc2ccc(NO)cc2)cc1,mutagenic
+19200-30-7,CCN(CC)C(=S)SC1OC(CO)C(O)C(O)C1O,non-mutagenic
+31335-69-0,ON(C=O)c1ccccc1,non-mutagenic
+1191-41-9,CCOC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC,mutagenic
+22316-47-8,CN1C(=O)CC(=O)N(c2ccccc2)c3cc(Cl)ccc13,non-mutagenic
+57781-14-3,CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)Br)OC(=O)C,non-mutagenic
+868-77-9,CC(=C)C(=O)OCCO,non-mutagenic
+86247-86-1,CC(C)NCC(O)COc1cccc2CC(O)COc12,non-mutagenic
+7481-89-2,NC1=NC(=O)N(C=C1)[C@@H]2CC[C@H](CO)O2,mutagenic
+22868-29-7,Clc1cccc(c1)c2oc3ccccc3n2,non-mutagenic
+591-27-5,Nc1cccc(O)c1,mutagenic
+515-46-8,CCOS(=O)(=O)c1ccccc1,mutagenic
+6471-49-4,COc1ccc(cc1N=Nc2c(O)c(cc3ccccc23)C(=O)Nc4cccc(c4)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+163275-59-0,Fc1cc2cccnc2c3ccccc13,mutagenic
+NOCAS_M5,N\N=C\1/N=NC=C2C=CC=C[C@H]12,mutagenic
+88-88-0,[O-][N+](=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+78-78-4,CCC(C)C,non-mutagenic
+120143-20-6,NC(CCN=[N+]=[N-])C(=O)O,mutagenic
+53956-04-0,CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(=O)O)OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(=O)O)C(=O)O,non-mutagenic
+162022-88-0,NNc1nncc2cnccc12,mutagenic
+99-65-0,[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],mutagenic
+82-45-1,Nc1cccc2C(=O)c3ccccc3C(=O)c12,mutagenic
+106532-76-7,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccccc3[N+](=O)[O-])\c2c1)C(=O)c4ccccc4[N+](=O)[O-],mutagenic
+21466-07-9,Oc1c(Br)cc(Br)cc1c2cc(Br)cc(Br)c2OP(=O)(O)O,non-mutagenic
+51787-42-9,Cc1cc(C)c2nc3c(ccc4ccccc34)c(C)c2c1,mutagenic
+NOCAS_M512,CCCC[C@@H](CC)COC(=O)C(=C(c1ccccc1)c2ccccc2)C#N,non-mutagenic
+59405-70-8,COc1ccc(cn1)N=Nc2ccc(cc2)N(C)C,mutagenic
+23702-49-0,O=C1Oc2cccc3ccc4cccc1c4c23,non-mutagenic
+2150-55-2,NC1=N[C@@H](CS1)C(=O)O,non-mutagenic
+709-49-9,[O-][N+](=O)c1ccc(I)c(c1)[N+](=O)[O-],mutagenic
+115689-52-6,Nc1nc2c(CCc3ncccc23)s1,mutagenic
+2835-97-4,Cc1cccc(O)c1N,non-mutagenic
+92758-43-5,Nc1ccc2ccc3cc4ccccc4c5ccc1c2c35,mutagenic
+142741-09-1,[O-][N+](=O)c1cc(c2[nH]c3cnc(cc3c2c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+112-27-6,OCCOCCOCCO,mutagenic
+1806-54-8,CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC,non-mutagenic
+119-06-2,CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,non-mutagenic
+142-78-9,CCCCCCCCCCCC(=O)NCCO,non-mutagenic
+514-10-3,CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(=O)O)C2CC1,non-mutagenic
+63104-32-5,Cc1cccc2cc3ccc4cccc5ccc(c12)c3c45,mutagenic
+621-90-9,CNc1ccc(cc1)N=Nc2ccccc2,mutagenic
+155379-83-2,Cc1cc(N)c(C)c(c1N)[N+](=O)[O-],mutagenic
+150-68-5,CN(C)C(=O)Nc1ccc(Cl)cc1,non-mutagenic
+NOCAS_M329,[O-][N+](=O)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+](=O)[O-],non-mutagenic
+87679-37-6,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O,non-mutagenic
+72-54-8,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,non-mutagenic
+NOCAS_M431,C(C(C1CCCCC1)C2CCCCC2)[C@H]3CCCCN3,non-mutagenic
+15743-13-2,ClC1=C(Cl)C(=O)C(Cl)(Cl)C1=O,non-mutagenic
+103124-60-3,CCOC(=O)C(=NNc1ccc(cc1Cl)c2ccc(NN=C(C(=O)OCC)C(=O)OCC)c(Cl)c2)C(=O)OCC,non-mutagenic
+838-95-9,CN(C)c1ccc(\C=C\c2ccccc2)cc1,mutagenic
+118430-74-3,Cn1nc(cc1N)C2CC2,mutagenic
+7085-19-0,C[C@@H](Oc1ccc(Cl)cc1C)C(=O)O,non-mutagenic
+54897-62-0,CCN(CCCCO)N=O,mutagenic
+968-81-0,CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2,non-mutagenic
+NOCAS_M203,[O-][N+](=O)c1ccc2[C@H]3O[C@H]3c4cccc5c6ccccc6c1c2c45,mutagenic
+7085-85-0,CCOC(=O)C(=C)C#N,non-mutagenic
+33389-36-5,OCCNc1nc(nc2ccccc12)c3ccc(s3)[N+](=O)[O-],mutagenic
+60259-80-5,Cc1ccc(NN=NCc2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+693-13-0,CC(C)N=C=NC(C)C,non-mutagenic
+7570-36-7,Nc1ccc(\C=C\c2ccc(Cl)cc2)cc1,mutagenic
+90-30-2,N(c1ccccc1)c2cccc3ccccc23,non-mutagenic
+24316-91-4,NC(=O)c1[nH]cnc1[N+]#N,mutagenic
+2461-42-9,C(Oc1cccc2ccccc12)C3CO3,mutagenic
+99007-32-6,Cc1ccc(cc1S(=O)(=O)O)N=Nc2c(O)ccc3ccccc23,non-mutagenic
+102234-07-1,O=C1NC2(CCCCC2)C(=O)N1CCN3CC3,mutagenic
+119239-63-3,OC1C2OC2c3c(ccc4ncccc34)C1O,non-mutagenic
+NOCAS_M210,OC[C@H](O)CCl,mutagenic
+18296-44-1,CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)C)C2=C[C@H](OC(=O)CC(C)C)[C@]3(CO3)[C@@H]12,mutagenic
+13608-87-2,CC(=O)c1ccc(Cl)c(Cl)c1Cl,mutagenic
+1622-57-7,Cn1c(N)nc2ccccc12,mutagenic
+26676-89-1,OC1COC2(O)C1OC(=O)C2(O)Cc3c[nH]c4ccccc34,non-mutagenic
+201-06-9,C1=Cc2cc3ccccc3c4cccc1c24,mutagenic
+120-57-0,O=Cc1ccc2OCOc2c1,non-mutagenic
+23740-25-2,COc1ccc2c(c1)C(=O)c3nccc4cc5OCOc5c2c34,mutagenic
+59405-62-8,CN(C)c1ccc(N=Nc2cccnc2)c(NC(=O)C)c1,non-mutagenic
+1172-18-5,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13,non-mutagenic
+17696-11-6,OC(=O)CCCCCCCBr,mutagenic
+448-97-5,Nc1ccc(cc1F)c2ccc(N)c(F)c2,mutagenic
+133-18-6,Nc1ccccc1C(=O)OCCc2ccccc2,non-mutagenic
+17418-58-5,Nc1c(Oc2ccccc2)cc(O)c3C(=O)c4ccccc4C(=O)c13,mutagenic
+3118-97-6,Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1,mutagenic
+21247-98-3,OCc1c2ccccc2c3ccc4cccc5ccc1c3c45,mutagenic
+98601-00-4,Cc1cc2ccccc2c3cc4C=CC(O)C(O)c4cc13,mutagenic
+4559-64-2,Nc1cc2nc3ccc(Cl)cc3nc2cc1N,mutagenic
+14047-09-7,Clc1ccc(cc1Cl)N=Nc2ccc(Cl)c(Cl)c2,non-mutagenic
+148193-31-1,Nc1cccc2c(Cl)nsc12,mutagenic
+5234-06-0,C(Oc1ccc2ccccc2c1)C3CO3,mutagenic
+23834-30-2,CN(C)CCN(C)N=O,mutagenic
+2851-80-1,Cc1ccc2c(Cc3cc(C)ccc23)c1,non-mutagenic
+93-58-3,COC(=O)c1ccccc1,non-mutagenic
+98736-48-2,CN(Cc1cccc(c1)C(F)(F)F)N=O,mutagenic
+6334-18-5,Clc1cccc(C=O)c1Cl,non-mutagenic
+150-69-6,CCOc1ccc(NC(=O)N)cc1,non-mutagenic
+22996-17-4,Nc1ccc(CO)c(c1)[N+](=O)[O-],mutagenic
+53950-62-2,ON(C=O)c1ccc(Cl)c(Cl)c1,non-mutagenic
+4403-90-1,Cc1ccc(Nc2ccc(N)c3C(=O)c4ccccc4C(=O)c23)c(c1)S(=O)(=O)O,mutagenic
+1732-29-2,Oc1ccc2ccc3ccc(c4ccc1c2c34)[N+](=O)[O-],mutagenic
+96301-34-7,CC1=CC(=O)C=C2CCC3C4CCC(=O)C4(C)CCC3C12C,non-mutagenic
+133762-83-1,OC(CN=N#N)Cn1cnc2c(Cl)ncnc12,mutagenic
+128-66-5,O=C1c2ccccc2c3ccc4C(=O)c5ccccc5c6ccc1c3c46,non-mutagenic
+160543-08-8,Cc1c2ccc(CO)cc2nc3c1ccc4ccccc34,mutagenic
+133591-38-5,Cc1ccc(C)c2c3cc(ccc3[nH]c12)[N+](=O)[O-],mutagenic
+155164-68-4,COc1ccc(cc1)C(=O)N2N=CC(=C(Cl)C2=O)Cl,non-mutagenic
+69140-51-8,CCC1OC1c2ccccc2,non-mutagenic
+101-73-5,CC(C)Oc1ccc(Nc2ccccc2)cc1,non-mutagenic
+111070-55-4,[O-][N+](=O)c1oc(\C=N\n2cccn2)cc1,mutagenic
+NOCAS_M163,O[C@@H]1CC(=O)c2c(O)ccc3c4ccc(O)c5C(=O)CC[C@H](c45)[C@@]1(O)c23,mutagenic
+107673-63-2,[O-][N+](=O)C1=Cc2c3ccc4ccccc4c3cc5cccc1c25,mutagenic
+102-32-9,OC(=O)Cc1ccc(O)c(O)c1,mutagenic
+1499-54-3,ONC(=O)CNC(=O)c1ccccc1,mutagenic
+6792-33-2,FC(=C(F)Cl)F,non-mutagenic
+NOCAS_M567,CN1[C@@H](CSCC(F)(F)F)Nc2cc(Cl)c(cc2S1(=O)=O)S(=O)(=O)N,non-mutagenic
+91828-72-7,O[C@@H]1C=Cc2c(ccc3c4ccccc4c(cc23)[N+](=O)[O-])[C@H]1O,mutagenic
+103-34-4,C1CN(CCO1)SSN2CCOCC2,non-mutagenic
+14385-22-9,CC(C)C(=O)N(O)c1ccc(Cl)cc1,mutagenic
+58139-47-2,OCCN(CCO)c1nc(nc2ccccc12)c3cccs3,non-mutagenic
+148317-76-4,OCCNCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O,non-mutagenic
+999-29-1,CCOC(=O)CNC(=O)C=[N+]=[N-],mutagenic
+3366-65-2,Nc1ccc2c(ccc3ccccc23)c1,mutagenic
+2386-90-5,C1C[C@@H]2O[C@@H]2[C@H]1O[C@H]3CC[C@@H]4O[C@H]34,non-mutagenic
+139-59-3,Nc1ccc(Oc2ccccc2)cc1,mutagenic
+7209-38-3,NCCCN1CCN(CCCN)CC1,non-mutagenic
+687-48-9,CCOC(=O)N(C)C,mutagenic
+554-14-3,Cc1cccs1,non-mutagenic
+10026-04-7,Cl[Si](Cl)(Cl)Cl,non-mutagenic
+67-56-1,CO,non-mutagenic
+320-51-4,Nc1ccc(Cl)c(c1)C(F)(F)F,non-mutagenic
+115-07-1,CC=C,mutagenic
+5343-65-7,Cc1ccc(NC(=O)CBr)cc1,non-mutagenic
+1951-56-0,CC(C)NC(=O)\C=C/c1oc(cc1)[N+](=O)[O-],mutagenic
+142713-65-3,COc1ccc(CNC(=O)C(C)Br)cc1OC,mutagenic
+93673-39-3,Oc1cccc2c1ccc3c4C=Cc5cccc(cc23)c45,mutagenic
+108342-09-2,N[C@H](CN=[N+]=[N-])C(=O)O,mutagenic
+78859-43-5,CC(=C\C(=N\Nc1nncc2ccccc12)\C)C,mutagenic
+58337-49-8,CC(=O)NC(CSCCCl)C(=O)O,mutagenic
+22506-53-2,[O-][N+](=O)c1ccc2c(c1)c3ccc(c4cccc2c34)[N+](=O)[O-],mutagenic
+4568-28-9,CCCCCCCCCCCCCCCCCC(=O)O,non-mutagenic
+100-32-3,[O-][N+](=O)c1ccc(SSc2ccc(cc2)[N+](=O)[O-])cc1,mutagenic
+3208-16-0,CCc1occc1,non-mutagenic
+111959-96-7,ClC(=C(Cl)\C(=C(/Cl)\SCc1ccccc1)\Cl)Cl,mutagenic
+10285-07-1,CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C12,non-mutagenic
+93-46-9,N(c1ccc(Nc2ccc3ccccc3c2)cc1)c4ccc5ccccc5c4,mutagenic
+2698-41-1,Clc1ccccc1C=C(C#N)C#N,mutagenic
+27730-00-3,Brc1ccc(cc1)C2OC2C(=O)c3ccccc3,non-mutagenic
+27046-19-1,ClCCN(CCCl)P1(=O)NC(=O)CCO1,mutagenic
+93-52-7,BrCC(Br)c1ccccc1,mutagenic
+17455-21-9,C1CCC2OCCOCCOC3CCCCC3OCCOCCOCCOC2C1,non-mutagenic
+81-15-2,Cc1c(c(C)c(c(c1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])[N+](=O)[O-],non-mutagenic
+3102-87-2,Cc1c(C)c(N)c(C)c(C)c1N,non-mutagenic
+288-32-4,c1c[nH]cn1,non-mutagenic
+158729-20-5,Cc1ccccc1NS(=O)(=O)c2cccc3cccnc23,non-mutagenic
+2564-65-0,OCc1c2ccccc2c(CO)c3c1ccc4ccccc34,mutagenic
+5000-65-7,COc1cccc(c1)C(=O)CBr,non-mutagenic
+68688-86-8,Cc1ccc2cc3c4[C@H](O)[C@H](O)C=Cc4ccc3c5CCc1c25,mutagenic
+155014-06-5,CC(=O)Nc1cccc2cc(F)cnc12,mutagenic
+79305-82-1,Nc1ccc(\C=C\c2cccc(N)c2)cc1,mutagenic
+90147-21-0,CC(C)OC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+83-72-7,OC1=CC(=O)C(=O)c2ccccc12,mutagenic
+4080-31-3,Cl\C=C/C[N+]12CN3CN(CN(C3)C1)C2,mutagenic
+96-98-0,Cc1ccc(cc1[N+](=O)[O-])C(=O)O,mutagenic
+43000-65-3,C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)OC(=O)Cc5ccc(cc5)N(CCCl)CCCl)[C@@H]1CCC(=O)N2,mutagenic
+2592-95-2,On1nnc2ccccc12,non-mutagenic
+85-22-3,CCc1c(Br)c(Br)c(Br)c(Br)c1Br,non-mutagenic
+106-51-4,O=C1C=CC(=O)C=C1,non-mutagenic
+7782-50-5,ClCl,non-mutagenic
+90-15-3,Oc1cccc2ccccc12,non-mutagenic
+2589-39-1,Cc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O,mutagenic
+67910-07-0,CC(C)CC(=O)OCc1cocc2c(C=O)ccc12,mutagenic
+151378-32-4,O[C@@H]1[C@@H](O)c2cccc3c4c(ccc5ccccc45)[C@]6(O[C@H]16)c23,mutagenic
+51-03-6,CCCCOCCOCCOCc1cc2OCOc2cc1CCC,non-mutagenic
+563-04-2,Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc3cccc(C)c3)c1,non-mutagenic
+3228-99-7,ClCC(CCl)(CCl)CCl,non-mutagenic
+125847-45-2,OC1C=Cc2ccc3c4ccccc4sc3c2C1O,non-mutagenic
+100-43-6,C=Cc1ccncc1,non-mutagenic
+26638-28-8,CCCCCCCCC(Cl)CCC(Cl)CC(Cl)C(Cl)C(Cl)CC(=O)OC,non-mutagenic
+2255-17-6,COP(=O)(OC)Oc1ccc(c(C)c1)[N+](=O)[O-],mutagenic
+51-02-5,CC(C)NCC(O)c1ccc2ccccc2c1,non-mutagenic
+3114-70-3,N[C@@H]1CC[C@@H](N)CC1,non-mutagenic
+7269-57-0,Nc1nc(NO)c2[nH]cnc2n1,mutagenic
+51640-90-5,[O-][N+](=O)c1cccc2c1OC(=O)c3ccccc23,mutagenic
+2385-85-5,ClC1(Cl)[C@@]2(Cl)[C@]3(Cl)[C@@]4(Cl)C(Cl)(Cl)[C@]5(Cl)[C@@](Cl)([C@@]1(Cl)[C@]35Cl)[C@@]24Cl,non-mutagenic
+19246-18-5,NC(CS)C(=O)NCC(=O)O,mutagenic
+104671-59-2,CNC(=O)ONC(=O)C,mutagenic
+578-46-1,Cc1ccc(c(N)c1)[N+](=O)[O-],non-mutagenic
+78400-41-6,Cc1ccc2cc3c4ccccc4C5NC5c3c6CCc1c26,mutagenic
+394-70-7,Fc1ccnc2ccccc12,mutagenic
+479-50-5,CCN(CC)CCNc1ccc(C)c2Sc3ccccc3C(=O)c12,mutagenic
+576-26-1,Cc1cccc(C)c1O,non-mutagenic
+109-87-5,COCOC,non-mutagenic
+145531-23-3,NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4cc(ccc24)N=N#N)N=N#N)cc1,mutagenic
+105427-04-1,CCOC(=O)CNC(=O)C(C)(C)Br,non-mutagenic
+123-33-1,Oc1ccc(O)nn1,non-mutagenic
+87-59-2,Cc1cccc(N)c1C,mutagenic
+577-71-9,Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],mutagenic
+529-19-1,Cc1ccccc1C#N,non-mutagenic
+140-67-0,COc1ccc(CC=C)cc1,non-mutagenic
+54083-22-6,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)\C(=N\NC(=O)c6ccccc6)\C,mutagenic
+3778-76-5,CCOC(=O)NNc1nncc2ccccc12,mutagenic
+91182-09-1,CCCCNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],mutagenic
+427-51-0,CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC12C)C(=O)C,non-mutagenic
+56-81-5,OCC(O)CO,non-mutagenic
+99803-60-8,COP(=S)(OC)Oc1ccc(N=O)c(C)c1,mutagenic
+128233-25-0,CN1C=CN(COCCC(C)(C)[N+](=O)[O-])C1\C=N\O,non-mutagenic
+86711-50-4,O=C(C1OC1c2ccc(Oc3ccccc3)cc2)c4ccccc4,non-mutagenic
+7203-90-9,CN(C)N=Nc1ccc(Cl)cc1,mutagenic
+112-95-8,CCCCCCCCCCCCCCCCCCCC,non-mutagenic
+118-91-2,OC(=O)c1ccccc1Cl,non-mutagenic
+85815-37-8,CN(C)C(=O)c1nc(CNC(=O)CN)n(n1)c2ccc(Cl)cc2C(=O)c3ccccc3Cl,non-mutagenic
+115091-98-0,CCCC\C=C\C=C\C=C\C=C\C=C\OC,mutagenic
+1912-32-9,CCCCOS(=O)(=O)C,mutagenic
+3807-77-0,[O-][N+](=O)c1ccc2cccc3CCc1c23,mutagenic
+142-04-1,Nc1ccccc1,non-mutagenic
+69658-17-9,Oc1ccc2C(=O)c3cccc4c(O)ccc(c2c1)c34,mutagenic
+84-58-2,ClC1=C(Cl)C(=O)C(=C(C#N)C1=O)C#N,non-mutagenic
+51-79-6,CCOC(=O)N,mutagenic
+17886-25-8,C(N1CCN=N1)c2ccccc2,mutagenic
+131431-60-2,CN1C=CN(CCS(=O)(=O)C)C1\C=N\O,non-mutagenic
+320-67-2,NC1=NC(=O)N(C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,mutagenic
+3252-43-5,BrC(Br)C#N,mutagenic
+106671-89-0,[O-][N+](=O)c1c(nc2sccn12)c3ccc(Cl)cc3,mutagenic
+51940-44-4,CCN1C=C(C(=O)O)C(=O)c2cnc(nc12)N3CCNCC3,mutagenic
+932-83-2,O=NN1CCCCCC1,mutagenic
+30269-02-4,Nc1ccc2ccc3ccc(c4ccc1c2c34)[N+](=O)[O-],mutagenic
+98-56-6,FC(F)(F)c1ccc(Cl)cc1,non-mutagenic
+78-98-8,CC(=O)C=O,mutagenic
+611-06-3,[O-][N+](=O)c1ccc(Cl)cc1Cl,mutagenic
+3087-16-9,CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3c(O)c(cc4cc(ccc34)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic
+134998-78-0,CC(=O)Oc1c(OC(=O)C)c2c(ccc3c4ccccc4c5cccc1c5c23)[N+](=O)[O-],mutagenic
+123-01-3,CCCCCCCCCCCCc1ccccc1,non-mutagenic
+56681-55-1,CCc1cccc(CC)c1N(COC)C(=O)CO,non-mutagenic
+103667-52-3,CC1CC2=C(C3C(C=C(C)C2=O)C(CCC3=C)C(=C)C)C1=O,non-mutagenic
+121-73-3,[O-][N+](=O)c1cccc(Cl)c1,non-mutagenic
+501-30-4,OCC1=CC(=O)C(=CO1)O,mutagenic
+106-48-9,Oc1ccc(Cl)cc1,non-mutagenic
+7570-86-7,O=C([C@H]1O[C@@H]1c2ccccc2)c3ccccc3,mutagenic
+823-86-9,ONc1ccc(Cl)cc1,non-mutagenic
+1982-49-6,C[C@@H]1CCCC[C@H]1NC(=O)Nc2ccccc2,non-mutagenic
+74992-96-4,Clc1cccc2c1oc3ccccc23,non-mutagenic
+20098-48-0,[O-][N+](=O)c1cc(Cl)c(Cl)c(Cl)c1,mutagenic
+363-49-5,CC(=O)Nc1ccc2c(Cc3cc(O)ccc23)c1,mutagenic
+37319-17-8,COC1COC(COCC2COC(OC)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O,non-mutagenic
+117333-21-8,OC(Cc1cn(N=O)c2ccccc12)C(=O)O,mutagenic
+10605-21-7,COC(=O)Nc1nc2ccccc2[nH]1,mutagenic
+103393-71-1,ClCc1cccc2c3cccc4cccc(c12)c34,mutagenic
+621-64-7,CCCN(CCC)N=O,mutagenic
diff --git a/data/parts/toxicity_data.xlsx b/data/parts/toxicity_data.xlsx
new file mode 100644
index 0000000..19432dd
--- /dev/null
+++ b/data/parts/toxicity_data.xlsx
diff --git a/ext/lazar/extconf.rb b/ext/lazar/extconf.rb
index 9997106..aa031e5 100644
--- a/ext/lazar/extconf.rb
+++ b/ext/lazar/extconf.rb
@@ -5,12 +5,12 @@ require 'mkmf'
 main_dir = File.expand_path(File.join(File.dirname(__FILE__),"..",".."))
 
 # check for required programs
-programs = ["R","Rscript","mongod","java","getconf"]
+programs = ["R","Rscript","mongod","java","getconf","wget","unzip","xls2csv","xlsx2csv"]
 programs.each do |program|
   abort "Please install #{program} on your system." unless find_executable program
 end
 
-abort "Please install Rserve on your system. Execute 'install.packages('Rserve')' in a R console running as root ('sudo R')."  unless `R CMD Rserve --version`.match(/^Rserve/)
+abort "Please install the latest Rserve version on your system (the CRAN version is outdated). Execute 'install.packages('Rserve',,'http://www.rforge.net/')' in a R console running as root ('sudo R')."  unless `R CMD Rserve --version`.match(/^Rserve v1.8/)
 
 # install R packages
 r_dir = File.join main_dir, "R"
diff --git a/ext/lazar/rinstall.R b/ext/lazar/rinstall.R
index 98e612d..17c2e61 100644
--- a/ext/lazar/rinstall.R
+++ b/ext/lazar/rinstall.R
@@ -1,12 +1,14 @@
 libdir = commandArgs(trailingOnly=TRUE)[1]
 repo = "https://stat.ethz.ch/CRAN/"
-#install.packages("Rserve",lib=libdir,repos=repo,dependencies=TRUE)
-install.packages("stringi",lib=libdir,repos=repo,dependencies=TRUE);
-install.packages("iterators",lib=libdir,repos=repo,dependencies=TRUE);
-install.packages("foreach",lib=libdir,repos=repo,dependencies=TRUE);
-install.packages("gridExtra",lib=libdir,repos=repo,dependencies=TRUE);
-install.packages("ggplot2",lib=libdir,repos=repo,dependencies=TRUE);
-install.packages("pls",lib=libdir,repos=repo,dependencies=TRUE);
-install.packages("randomForest",lib=libdir,repos=repo,dependencies=TRUE);
-install.packages("caret",lib=libdir,repos=repo,dependencies=TRUE);
-install.packages("doMC",lib=libdir,repos=repo,dependencies=TRUE);
+#install.packages("Rserve",lib=libdir,repos=)
+# dependencies=TRUE installs unnecessary Suggests packages. The default, NA, means c("Depends", "Imports", "LinkingTo").
+install.packages("caret",lib=libdir,repos=repo);
+install.packages("stringi",lib=libdir,repos=repo);
+install.packages("iterators",lib=libdir,repos=repo);
+install.packages("labeling",lib=libdir,repos=repo);
+install.packages("foreach",lib=libdir,repos=repo);
+install.packages("gridExtra",lib=libdir,repos=repo);
+install.packages("ggplot2",lib=libdir,repos=repo);
+install.packages("pls",lib=libdir,repos=repo);
+install.packages("randomForest",lib=libdir,repos=repo);
+install.packages("doMC",lib=libdir,repos=repo);
diff --git a/lib/caret-classification.rb b/lib/caret-classification.rb
new file mode 100644
index 0000000..fefe6b6
--- /dev/null
+++ b/lib/caret-classification.rb
@@ -0,0 +1,107 @@
+module OpenTox
+  module Algorithm
+    
+    # Ruby interface for the R caret package
+    # Caret model list: https://topepo.github.io/caret/modelList.html
+    class Caret
+
+      # Create a local R caret model and make a prediction
+      # @param [Array<Float,Bool>] dependent_variables
+      # @param [Array<Array<Float,Bool>>] independent_variables
+      # @param [Array<Float>] weights
+      # @param [String] Caret method
+      # @param [Array<Float,Bool>] query_variables
+      # @return [Hash]
+      def self.create_model_and_predict dependent_variables:, independent_variables:, weights:, method:, query_variables:
+        remove = []
+        # remove independent_variables with single values
+        independent_variables.each_with_index { |values,i| remove << i if values.uniq.size == 1}
+        remove.sort.reverse.each do |i|
+          independent_variables.delete_at i
+          query_variables.delete_at i
+        end
+        if independent_variables.flatten.uniq == ["NA"] or independent_variables.flatten.uniq == [] 
+          prediction = Algorithm::Classification::weighted_majority_vote dependent_variables:dependent_variables, weights:weights
+          prediction[:warnings] << "No variables for classification model. Using weighted average of similar substances."
+        elsif dependent_variables.uniq.size == 1
+          prediction = Algorithm::Classification::weighted_majority_vote dependent_variables:dependent_variables, weights:weights
+          prediction[:warnings] << "All neighbors have the same measured activity. Cannot create random forest model, using weighted average of similar substances."
+        elsif dependent_variables.size < 3
+          prediction = Algorithm::Classification::weighted_majority_vote dependent_variables:dependent_variables, weights:weights
+          prediction[:warnings] << "Insufficient number of neighbors (#{dependent_variables.size}) for classification model. Using weighted average of similar substances."
+        else
+          dependent_variables.collect!{|v| to_r(v)}
+          independent_variables.each_with_index do |c,i| 
+            c.each_with_index do |v,j|
+              independent_variables[i][j] = to_r(v)
+            end
+          end
+#          query_variables.collect!{|v| to_r(v)}
+          begin
+            R.assign "weights", weights
+            #r_data_frame = "data.frame(#{([dependent_variables.collect{|v| to_r(v)}]+independent_variables).collect{|r| "c(#{r.collect{|v| to_r(v)}.join(',')})"}.join(', ')})"
+            r_data_frame = "data.frame(#{([dependent_variables]+independent_variables).collect{|r| "c(#{r.join(',')})"}.join(', ')})"
+            #p r_data_frame
+            R.eval "data <- #{r_data_frame}"
+            R.assign "features", (0..independent_variables.size-1).to_a
+            R.eval "names(data) <- append(c('activities'),features)" #
+            p "train"
+            R.eval "model <- train(activities ~ ., data = data, method = '#{method}', na.action = na.pass, allowParallel=TRUE)"
+            p "done"
+          rescue => e
+            $logger.debug "R caret model creation error for: #{e.message}"
+            $logger.debug dependent_variables
+            $logger.debug independent_variables
+            prediction = Algorithm::Classification::weighted_majority_vote dependent_variables:dependent_variables, weights:weights
+            prediction[:warnings] << "R caret model creation error. Using weighted average of similar substances."
+            return prediction
+          end
+          begin
+            R.eval "query <- data.frame(rbind(c(#{query_variables.collect{|v| to_r(v)}.join ','})))"
+            R.eval "names(query) <- features" 
+            R.eval "prediction <- predict(model,query, type=\"prob\")"
+            names = R.eval("names(prediction)").to_ruby
+            probs = R.eval("prediction").to_ruby
+            probabilities = {}
+            names.each_with_index { |n,i| probabilities[n] = probs[i] }
+            value = probabilities.sort_by{|n,p| -p }[0][0]
+            prediction = {
+              :value => value,
+              :probabilities => probabilities,
+              :warnings => [],
+            }
+          rescue => e
+            $logger.debug "R caret prediction error for: #{e.inspect}"
+            $logger.debug self.inspect
+            prediction = Algorithm::Classification::weighted_majority_vote dependent_variables:dependent_variables, weights:weights
+            prediction[:warnings] << "R caret prediction error. Using weighted average of similar substances"
+            return prediction
+          end
+          if prediction.nil? or prediction[:value].nil?
+            prediction = Algorithm::Classification::weighted_majority_vote dependent_variables:dependent_variables, weights:weights
+            prediction[:warnings] << "Empty R caret prediction. Using weighted average of similar substances."
+          end
+        end
+        prediction
+
+      end
+
+      # Call caret methods dynamically, e.g. Caret.pls
+      def self.method_missing(sym, *args, &block)
+        args.first[:method] = sym.to_s
+        self.create_model_and_predict args.first
+      end
+
+      # Convert Ruby values to R values
+      def self.to_r v
+        return "F" if v == false
+        return "T" if v == true
+        return nil if v.is_a? Float and v.nan?
+        return "\"#{v}\"" if v.is_a? String
+        v
+      end
+
+    end
+  end
+end
+
diff --git a/lib/caret.rb b/lib/caret.rb
index 8bccf74..2e5f1bc 100644
--- a/lib/caret.rb
+++ b/lib/caret.rb
@@ -22,11 +22,11 @@ module OpenTox
         end
         if independent_variables.flatten.uniq == ["NA"] or independent_variables.flatten.uniq == [] 
           prediction = Algorithm::Regression::weighted_average dependent_variables:dependent_variables, weights:weights
-          prediction[:warnings] << "No variables for regression model. Using weighted average of similar substances."
+          prediction[:warnings] = ["No variables for regression model, using weighted average of similar substances (no prediction interval available)."]
         elsif
           dependent_variables.size < 3
           prediction = Algorithm::Regression::weighted_average dependent_variables:dependent_variables, weights:weights
-          prediction[:warnings] << "Insufficient number of neighbors (#{dependent_variables.size}) for regression model. Using weighted average of similar substances."
+          prediction[:warnings] = ["Insufficient number of neighbors (#{dependent_variables.size}) for regression model, using weighted average of similar substances (no prediction interval available)."]
         else
           dependent_variables.each_with_index do |v,i| 
             dependent_variables[i] = to_r(v)
@@ -51,7 +51,8 @@ module OpenTox
             $logger.debug dependent_variables
             $logger.debug independent_variables
             prediction = Algorithm::Regression::weighted_average dependent_variables:dependent_variables, weights:weights
-            prediction[:warnings] << "R caret model creation error. Using weighted average of similar substances."
+            prediction[:warnings] ||= []
+            prediction[:warnings] << "R caret model creation error, using weighted average of similar substances (no prediction interval available)."
             return prediction
           end
           begin
@@ -72,12 +73,12 @@ module OpenTox
             $logger.debug "R caret prediction error for:"
             $logger.debug self.inspect
             prediction = Algorithm::Regression::weighted_average dependent_variables:dependent_variables, weights:weights
-            prediction[:warnings] << "R caret prediction error. Using weighted average of similar substances"
+            prediction[:warnings] << "R caret prediction error, using weighted average of similar substances (no prediction interval available)."
             return prediction
           end
           if prediction.nil? or prediction[:value].nil?
             prediction = Algorithm::Regression::weighted_average dependent_variables:dependent_variables, weights:weights
-            prediction[:warnings] << "Empty R caret prediction. Using weighted average of similar substances."
+            prediction[:warnings] << "Empty R caret prediction, using weighted average of similar substances (no prediction interval available)."
           end
         end
         prediction
diff --git a/lib/classification.rb b/lib/classification.rb
index a875903..638492b 100644
--- a/lib/classification.rb
+++ b/lib/classification.rb
@@ -18,11 +18,6 @@ module OpenTox
         class_weights.each do |a,w|
           probabilities[a] = w.sum/weights.sum
         end
-        # DG: hack to ensure always two probability values
-        if probabilities.keys.uniq.size == 1
-          missing_key = probabilities.keys.uniq[0].match(/^non/) ? probabilities.keys.uniq[0].sub(/non-/,"") : "non-"+probabilities.keys.uniq[0]
-          probabilities[missing_key] = 0.0
-        end
         probabilities = probabilities.collect{|a,p| [a,weights.max*p]}.to_h
         p_max = probabilities.collect{|a,p| p}.max
         prediction = probabilities.key(p_max)
diff --git a/lib/compound.rb b/lib/compound.rb
index bfe69e3..6d0e075 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -1,5 +1,3 @@
-CACTUS_URI="https://cactus.nci.nih.gov/chemical/structure/"
-
 module OpenTox
 
   # Small molecules with defined chemical structures
@@ -12,7 +10,6 @@ module OpenTox
     field :inchikey, type: String
     field :names, type: Array
     field :cid, type: String
-    field :chemblid, type: String
     field :png_id, type: BSON::ObjectId
     field :svg_id, type: BSON::ObjectId
     field :sdf_id, type: BSON::ObjectId
@@ -35,13 +32,11 @@ module OpenTox
     def fingerprint type=DEFAULT_FINGERPRINT
       unless fingerprints[type]
         return [] unless self.smiles
-        #http://openbabel.org/docs/dev/FileFormats/MolPrint2D_format.html#molprint2d-format
-        if type == "MP2D"
+        if type == "MP2D" # http://openbabel.org/docs/dev/FileFormats/MolPrint2D_format.html#molprint2d-format
           fp = obconversion(smiles,"smi","mpd").strip.split("\t")
           name = fp.shift # remove Title
           fingerprints[type] = fp.uniq # no fingerprint counts
-        #http://openbabel.org/docs/dev/FileFormats/Multilevel_Neighborhoods_of_Atoms_(MNA).html
-        elsif type== "MNA"
+        elsif type== "MNA" # http://openbabel.org/docs/dev/FileFormats/Multilevel_Neighborhoods_of_Atoms_(MNA).html
           level = 2 # TODO: level as parameter, evaluate level 1, see paper
           fp = obconversion(smiles,"smi","mna","xL\"#{level}\"").split("\n")
           fp.shift # remove Title
@@ -130,30 +125,17 @@ module OpenTox
     # @param [String] smiles 
     # @return [OpenTox::Compound]
     def self.from_smiles smiles
-      if smiles.match(/\s/) # spaces seem to confuse obconversion and may lead to invalid smiles
-        $logger.warn "SMILES parsing failed for '#{smiles}'', SMILES string contains whitespaces."
-        return nil
-      end
+      return nil if smiles.match(/\s/) # spaces seem to confuse obconversion and may lead to invalid smiles
       smiles = obconversion(smiles,"smi","can") # test if SMILES is correct and return canonical smiles (for compound comparisons)
-      if smiles.empty?
-        $logger.warn "SMILES parsing failed for '#{smiles}'', this may be caused by an incorrect SMILES string."
-        return nil
-      else
-        Compound.find_or_create_by :smiles => smiles 
-      end
+      smiles.empty? ? nil : Compound.find_or_create_by(:smiles => smiles)
     end
 
     # Create a compound from InChI string
     # @param [String] InChI 
     # @return [OpenTox::Compound] 
     def self.from_inchi inchi
-      #smiles = `echo "#{inchi}" | "#{File.join(File.dirname(__FILE__),"..","openbabel","bin","babel")}" -iinchi - -ocan`.chomp.strip
       smiles = obconversion(inchi,"inchi","can")
-      if smiles.empty?
-        Compound.find_or_create_by(:warnings => ["InChi parsing failed for #{inchi}, this may be caused by an incorrect InChi string or a bug in OpenBabel libraries."])
-      else
-        Compound.find_or_create_by(:smiles => smiles, :inchi => inchi)
-      end
+      smiles.empty? ? nil : Compound.find_or_create_by(:smiles => smiles)
     end
 
     # Create a compound from SDF 
@@ -170,7 +152,7 @@ module OpenTox
     # @param [String] name, can be also an InChI/InChiKey, CAS number, etc
     # @return [OpenTox::Compound]
     def self.from_name name
-      Compound.from_smiles RestClientWrapper.get(File.join(CACTUS_URI,URI.escape(name),"smiles"))
+      Compound.from_smiles RestClientWrapper.get(File.join(PUBCHEM_URI,"compound","name",URI.escape(name),"property","CanonicalSMILES","TXT")).chomp
     end
 
     # Get InChI
@@ -238,56 +220,16 @@ module OpenTox
     #   names = compound.names
     # @return [Array<String>] 
     def names
-      update(:names => RestClientWrapper.get("#{CACTUS_URI}#{inchi}/names").split("\n")) unless self["names"] 
+      update(:names => RestClientWrapper.get(File.join(PUBCHEM_URI,"compound","smiles",URI.escape(smiles),"synonyms","TXT")).split("\n")) #unless self["names"] 
       self["names"]
     end
 
     # Get PubChem Compound Identifier (CID), obtained via REST call to PubChem
     # @return [String] 
     def cid
-      pug_uri = "https://pubchem.ncbi.nlm.nih.gov/rest/pug/"
-      update(:cid => RestClientWrapper.post(File.join(pug_uri, "compound", "inchi", "cids", "TXT"),{:inchi => inchi}).strip) unless self["cid"] 
+      update(:cid => RestClientWrapper.post(File.join(PUBCHEM_URI, "compound", "inchi", "cids", "TXT"),{:inchi => inchi}).strip) unless self["cid"] 
       self["cid"]
     end
-
-    # Get ChEMBL database compound id, obtained via REST call to ChEMBL
-    # @return [String] 
-    def chemblid
-      # https://www.ebi.ac.uk/chembldb/ws#individualCompoundByInChiKey
-      uri = "https://www.ebi.ac.uk/chemblws/compounds/smiles/#{smiles}.json"
-      update(:chemblid => JSON.parse(RestClientWrapper.get(uri))["compounds"].first["chemblId"]) unless self["chemblid"] 
-      self["chemblid"]
-    end
-
-    def db_neighbors min_sim: 0.1, dataset_id:
-      #p fingerprints[DEFAULT_FINGERPRINT]
-      # from http://blog.matt-swain.com/post/87093745652/chemical-similarity-search-in-mongodb
-
-      #qn = default_fingerprint_size
-      #qmin = qn * threshold
-      #qmax = qn / threshold
-      #not sure if it is worth the effort of keeping feature counts up to date (compound deletions, additions, ...)
-      #reqbits = [count['_id'] for count in db.mfp_counts.find({'_id': {'$in': qfp}}).sort('count', 1).limit(qn - qmin + 1)]
-      aggregate = [
-        #{'$match': {'mfp.count': {'$gte': qmin, '$lte': qmax}, 'mfp.bits': {'$in': reqbits}}},
-        #{'$match' =>  {'_id' => {'$ne' => self.id}}}, # remove self
-        {'$project' => {
-          'similarity' => {'$let' => {
-            'vars' => {'common' => {'$size' => {'$setIntersection' => ["$fingerprints.#{DEFAULT_FINGERPRINT}", fingerprints[DEFAULT_FINGERPRINT]]}}},
-            'in' => {'$divide' => ['$$common', {'$subtract' => [{'$add' => [default_fingerprint_size, '$default_fingerprint_size']}, '$$common']}]}
-          }},
-          '_id' => 1,
-          #'measurements' => 1,
-          'dataset_ids' => 1
-        }},
-        {'$match' =>  {'similarity' => {'$gte' => min_sim}}},
-        {'$sort' => {'similarity' => -1}}
-      ]
-
-      # TODO move into aggregate pipeline, see http://stackoverflow.com/questions/30537317/mongodb-aggregation-match-if-value-in-array
-      $mongo["substances"].aggregate(aggregate).select{|r| r["dataset_ids"].include? dataset_id}
-        
-    end
     
     # Convert mmol to mg
     # @return [Float] value in mg
@@ -319,7 +261,7 @@ module OpenTox
       obconversion.read_string obmol, identifier
       case output_format
       when /smi|can|inchi/
-        obconversion.write_string(obmol).gsub(/\s/,'').chomp
+        obconversion.write_string(obmol).split(/\s/).first
       when /sdf/
         # TODO: find disconnected structures
         # strip_salts
@@ -332,11 +274,11 @@ module OpenTox
 print sdf
         if sdf.match(/.nan/)
           
-          $logger.warn "3D generation failed for compound #{identifier}, trying to calculate 2D structure"
+          #warn "3D generation failed for compound #{identifier}, trying to calculate 2D structure"
           obconversion.set_options("gen2D", OpenBabel::OBConversion::GENOPTIONS)
           sdf = obconversion.write_string(obmol)
           if sdf.match(/.nan/)
-            $logger.warn "2D generation failed for compound #{identifier}, rendering without coordinates."
+            #warn "2D generation failed for compound #{identifier}, rendering without coordinates."
             obconversion.remove_option("gen2D", OpenBabel::OBConversion::GENOPTIONS)
             sdf = obconversion.write_string(obmol)
           end
diff --git a/lib/crossvalidation.rb b/lib/crossvalidation.rb
index 06a1e2a..e1761bc 100644
--- a/lib/crossvalidation.rb
+++ b/lib/crossvalidation.rb
@@ -15,7 +15,7 @@ module OpenTox
         $logger.debug model.algorithms
         klass = ClassificationCrossValidation if model.is_a? Model::LazarClassification
         klass = RegressionCrossValidation if model.is_a? Model::LazarRegression
-        bad_request_error "Unknown model class #{model.class}." unless klass
+        raise ArgumentError, "Unknown model class #{model.class}." unless klass
 
         cv = klass.new(
           name: model.name,
@@ -24,24 +24,16 @@ module OpenTox
         )
         cv.save # set created_at
 
-        nr_instances = 0
-        nr_unpredicted = 0
         training_dataset = model.training_dataset
         training_dataset.folds(n).each_with_index do |fold,fold_nr|
           #fork do # parallel execution of validations can lead to Rserve and memory problems
-            $logger.debug "Dataset #{training_dataset.name}: Fold #{fold_nr} started"
-            t = Time.now
-            validation = TrainTest.create(model, fold[0], fold[1])
-            cv.validation_ids << validation.id
-            cv.nr_instances += validation.nr_instances
-            cv.nr_unpredicted += validation.nr_unpredicted
-            #cv.predictions.merge! validation.predictions
-            $logger.debug "Dataset #{training_dataset.name}, Fold #{fold_nr}:  #{Time.now-t} seconds"
-          #end
+          $logger.debug "Dataset #{training_dataset.name}: Fold #{fold_nr} started"
+          t = Time.now
+          validation = TrainTest.create(model, fold[0], fold[1])
+          cv.validation_ids << validation.id
+          $logger.debug "Dataset #{training_dataset.name}, Fold #{fold_nr}:  #{Time.now-t} seconds"
         end
-        #Process.waitall
         cv.save
-        $logger.debug "Nr unpredicted: #{nr_unpredicted}"
         cv.statistics
         cv.update_attributes(finished_at: Time.now)
         cv
@@ -72,25 +64,25 @@ module OpenTox
     class ClassificationCrossValidation < CrossValidation
       include ClassificationStatistics
       field :accept_values, type: Array
-      field :confusion_matrix, type: Array
-      field :weighted_confusion_matrix, type: Array
-      field :accuracy, type: Float
-      field :weighted_accuracy, type: Float
+      field :confusion_matrix, type: Hash
+      field :accuracy, type: Hash
       field :true_rate, type: Hash
       field :predictivity, type: Hash
+      field :nr_predictions, type: Hash
       field :probability_plot_id, type: BSON::ObjectId
     end
 
     # Crossvalidation of regression models
     class RegressionCrossValidation < CrossValidation
       include RegressionStatistics
-      field :rmse, type: Float, default:0
-      field :mae, type: Float, default:0
-      field :r_squared, type: Float
-      field :within_prediction_interval, type: Integer, default:0
-      field :out_of_prediction_interval, type: Integer, default:0
-      field :correlation_plot_id, type: BSON::ObjectId
+      field :rmse, type: Hash
+      field :mae, type: Hash
+      field :r_squared, type: Hash
+      field :within_prediction_interval, type: Hash
+      field :out_of_prediction_interval, type: Hash
+      field :nr_predictions, type: Hash
       field :warnings, type: Array
+      field :correlation_plot_id, type: BSON::ObjectId
     end
 
     # Independent repeated crossvalidations
@@ -103,7 +95,7 @@ module OpenTox
       # @param [Fixnum] number of folds
       # @param [Fixnum] number of repeats
       # @return [OpenTox::Validation::RepeatedCrossValidation]
-      def self.create model, folds=10, repeats=3
+      def self.create model, folds=10, repeats=5
         repeated_cross_validation = self.new
         repeats.times do |n|
           $logger.debug "Crossvalidation #{n+1} for #{model.name}"
diff --git a/lib/dataset.rb b/lib/dataset.rb
index 6e7d67f..fb1afd2 100644
--- a/lib/dataset.rb
+++ b/lib/dataset.rb
@@ -1,12 +1,16 @@
 require 'csv'
 require 'tempfile'
+require 'digest/md5'
 
 module OpenTox
 
   # Collection of substances and features
   class Dataset
 
-    field :data_entries, type: Hash, default: {}
+    field :data_entries, type: Array, default: [] #substance,feature,value
+    field :warnings, type: Array, default: [] 
+    field :source, type: String
+    field :md5, type: String
 
     # Readers
 
@@ -25,29 +29,87 @@ module OpenTox
     # Get all substances
     # @return [Array<OpenTox::Substance>]
     def substances
-      @substances ||= data_entries.keys.collect{|id| OpenTox::Substance.find id}.uniq
+      @substances ||= data_entries.collect{|row| OpenTox::Substance.find row[0]}.uniq
       @substances
     end
 
     # Get all features
     # @return [Array<OpenTox::Feature>]
     def features
-      @features ||= data_entries.collect{|sid,data| data.keys.collect{|id| OpenTox::Feature.find(id)}}.flatten.uniq
+      @features ||= data_entries.collect{|row| OpenTox::Feature.find(row[1])}.uniq
       @features
     end
 
     # Get all values for a given substance and feature
     # @param [OpenTox::Substance,BSON::ObjectId,String] substance or substance id
     # @param [OpenTox::Feature,BSON::ObjectId,String] feature or feature id
-    # @return [TrueClass,FalseClass,Float]
+    # @return [Array<TrueClass,FalseClass,Float>] values
     def values substance,feature
       substance = substance.id if substance.is_a? Substance
       feature = feature.id if feature.is_a? Feature
-      if data_entries[substance.to_s] and data_entries[substance.to_s][feature.to_s]
-        data_entries[substance.to_s][feature.to_s]
-      else
-        [nil]
-      end
+      substance = BSON::ObjectId.from_string(substance) if substance.is_a? String
+      feature = BSON::ObjectId.from_string(feature) if feature.is_a? String
+      data_entries.select{|row| row[0] == substance and row[1] == feature}.collect{|row| row[2]}
+    end
+
+    # Get OriginalId features
+    # @return [Array<OpenTox::OriginalId>] original ID features (merged datasets may have multiple original IDs)
+    def original_id_features
+      features.select{|f| f.is_a?(OriginalId)}
+    end
+
+    # Get OriginalSmiles features
+    # @return [Array<OpenTox::OriginalSmiles>] original smiles features (merged datasets may have multiple original smiles)
+    def original_smiles_features
+      features.select{|f| f.is_a?(OriginalSmiles)}
+    end
+
+    # Get Warnings features
+    # @return [Array<OpenTox::Warnings>] warnings features (merged datasets may have multiple warnings)
+    def warnings_features
+      features.select{|f| f.is_a?(Warnings)}
+    end
+
+    # Get Confidence feature
+    # @return [OpenTox::Confidence] confidence feature
+    def confidence_feature
+      features.select{|f| f.is_a?(Confidence)}.first
+    end
+
+    # Get nominal and numeric bioactivity features
+    # @return [Array<OpenTox::NominalBioActivity,OpenTox::NumericBioActivity>]
+    def bioactivity_features
+      features.select{|f| f._type.match(/BioActivity/)}
+    end
+
+    # Get nominal and numeric bioactivity features
+    # @return [Array<OpenTox::NominalBioActivity,OpenTox::NumericBioActivity>]
+    def transformed_bioactivity_features
+      features.select{|f| f._type.match(/Transformed.*BioActivity/)}
+    end
+
+    # Get nominal and numeric substance property features
+    # @return [Array<OpenTox::NominalSubstanceProperty,OpenTox::NumericSubstanceProperty>]
+    def substance_property_features
+      features.select{|f| f._type.match("SubstanceProperty")}
+    end
+
+    # Get nominal and numeric prediction features
+    # @return [Array<OpenTox::NominalLazarPrediction,OpenTox::NumericLazarPrediction>]
+    def prediction_feature
+      features.select{|f| f._type.match(/Prediction$/)}.first
+    end
+
+    # Get supporting nominal and numeric prediction features (class probabilities, prediction interval)
+    # @return [Array<OpenTox::LazarPredictionProbability,OpenTox::LazarPredictionInterval>]
+    def prediction_supporting_features
+      features.select{|f| f.is_a?(LazarPredictionProbability) or f.is_a?(LazarPredictionInterval)}
+    end
+
+    # Get nominal and numeric merged features
+    # @return [Array<OpenTox::MergedNominalBioActivity,OpenTox::MergedNumericBioActivity>]
+    def merged_features
+      features.select{|f| f._type.match("Merged")}
     end
 
     # Writers
@@ -59,137 +121,178 @@ module OpenTox
     def add(substance,feature,value)
       substance = substance.id if substance.is_a? Substance
       feature = feature.id if feature.is_a? Feature
-      data_entries[substance.to_s] ||= {}
-      data_entries[substance.to_s][feature.to_s] ||= []
-      data_entries[substance.to_s][feature.to_s] << value
-      #data_entries[substance.to_s][feature.to_s].uniq! if value.numeric? # assuming that identical values come from the same source
+      data_entries << [substance,feature,value] if substance and feature and value
     end
 
-    # Dataset operations
-
-    # Split a dataset into n folds
-    # @param [Integer] number of folds
-    # @return [Array] Array with folds [training_dataset,test_dataset]
-    def folds n
-      len = self.substances.size
-      indices = (0..len-1).to_a.shuffle
-      mid = (len/n)
-      chunks = []
-      start = 0
-      1.upto(n) do |i|
-        last = start+mid
-        last = last-1 unless len%n >= i
-        test_idxs = indices[start..last] || []
-        test_substances = test_idxs.collect{|i| substances[i]}
-        training_idxs = indices-test_idxs
-        training_substances = training_idxs.collect{|i| substances[i]}
-        chunk = [training_substances,test_substances].collect do |substances|
-          dataset = self.class.create(:name => "#{self.name} (Fold #{i-1})",:source => self.id )
-          substances.each do |substance|
-            substance.dataset_ids << dataset.id
-            substance.dataset_ids.uniq!
-            substance.save
-            dataset.data_entries[substance.id.to_s] = data_entries[substance.id.to_s] ||= {}
+    # Parsers
+    
+    # Create a dataset from CSV file
+    # @param [File] Input file with the following format:
+    #   - ID column (optional): header containing "ID" string, arbitrary ID values
+    #   - SMILES/InChI column: header indicating "SMILES" or "InChI", Smiles or InChI strings
+    #   - one or more properties column(s): header with property name(s), property values
+    #     files with a single property column are read as BioActivities (i.e. dependent variable)
+    #     files with multiple property columns are read as SubstanceProperties (i.e. independent variables)
+    # @return [OpenTox::Dataset]
+    def self.from_csv_file file
+      md5 = Digest::MD5.hexdigest(File.read(file)) # use hash to identify identical files
+      dataset = self.find_by(:md5 => md5)
+      if dataset
+        $logger.debug "Found #{file} in the database (id: #{dataset.id}, md5: #{dataset.md5}), skipping import."
+      else
+        $logger.debug "Parsing #{file}."
+        table = nil
+        sep = ","
+        ["\t",";"].each do |s| # guess alternative CSV separator
+          if File.readlines(file).first.match(/#{s}/)
+            sep = s
+            break
           end
-          dataset.save
-          dataset
         end
-        start = last+1
-        chunks << chunk
+        table = CSV.read file, :col_sep => sep, :skip_blanks => true, :encoding => 'windows-1251:utf-8'
+        if table
+          dataset = self.new(:source => file, :name => File.basename(file,".*"), :md5 => md5)
+          dataset.parse_table table
+        else
+          raise ArgumentError, "#{file} is not a valid CSV/TSV file. Could not find "," ";" or TAB as column separator."
+        end
       end
-      chunks
+      dataset
     end
 
-    # Serialisation
-    
-    # Convert dataset to csv format including compound smiles as first column, other column headers are feature names
-    # @return [String]
-    def to_csv(inchi=false)
-      CSV.generate() do |csv| 
-        compound = substances.first.is_a? Compound
-        if compound
-          csv << [inchi ? "InChI" : "SMILES"] + features.collect{|f| f.name}
-        else
-          csv << ["Name"] + features.collect{|f| f.name}
-        end
-        substances.each do |substance|
-          if compound
-            name = (inchi ? substance.inchi : substance.smiles)
-          else
-            name = substance.name
-          end
-          nr_measurements = features.collect{|f| data_entries[substance.id.to_s][f.id.to_s].size if data_entries[substance.id.to_s][f.id.to_s]}.compact.uniq
+    # Create a dataset from SDF file 
+    #   files with a single data field are read as BioActivities (i.e. dependent variable)
+    #   files with multiple data fields are read as SubstanceProperties (i.e. independent variable)
+    # @param [File] 
+    # @return [OpenTox::Dataset]
+    def self.from_sdf_file file
+      md5 = Digest::MD5.hexdigest(File.read(file)) # use hash to identify identical files
+      dataset = self.find_by(:md5 => md5)
+      if dataset
+        $logger.debug "Found #{file} in the database (id: #{dataset.id}, md5: #{dataset.md5}), skipping import."
+      else
+        $logger.debug "Parsing #{file}."
+
+        dataset = self.new(:source => file, :name => File.basename(file,".*"), :md5 => md5)
+        original_id = OriginalId.find_or_create_by(:dataset_id => dataset.id,:name => dataset.name+".ID")
 
-          if nr_measurements.size > 1
-            warn "Unequal number of measurements (#{nr_measurements}) for '#{name}'. Skipping entries."
+        read_result = false
+        sdf = ""
+        feature_name = ""
+        compound = nil
+        features = {}
+        table = [["ID","SMILES"]]
+
+        File.readlines(file).each do |line|
+          if line.match %r{\$\$\$\$}
+            sdf << line
+            id = sdf.split("\n").first.chomp
+            compound = Compound.from_sdf sdf
+            row = [id,compound.smiles]
+            features.each do |f,v|
+              table[0] << f unless table[0].include? f
+              row[table[0].index(f)] = v
+            end
+            table << row
+            sdf = ""
+            features = {}
+          elsif line.match /^>\s+</
+            feature_name = line.match(/^>\s+<(.*)>/)[1]
+            read_result = true
           else
-            (0..nr_measurements.first-1).each do |i|
-              row = [name]
-              features.each do |f|
-                values(substance,f) ? row << values(substance,f)[i] : row << ""
-              end
-              csv << row
+            if read_result
+              value = line.chomp
+              features[feature_name] = value
+              read_result = false
+            else
+              sdf << line
             end
           end
         end
+        dataset.parse_table table
       end
+      dataset
     end
 
-    # Parsers
-
-    # Create a dataset from file (csv,sdf,...)
-    # @param filename [String]
-    # @return [String] dataset uri
-    # TODO
-    #def self.from_sdf_file
-    #end
-    
-    # Create a dataset from CSV file
-    # @param [File] 
-    # @param [TrueClass,FalseClass] accept or reject empty values
+    # Create a dataset from PubChem Assay
+    # @param [Integer] PubChem AssayID (AID)
     # @return [OpenTox::Dataset]
-    def self.from_csv_file file, accept_empty_values=false
-      source = file
-      name = File.basename(file,".*")
-      dataset = self.find_by(:source => source, :name => name)
-      if dataset
-        $logger.debug "Skipping import of #{file}, it is already in the database (id: #{dataset.id})."
-      else
-        $logger.debug "Parsing #{file}."
-        table = CSV.read file, :skip_blanks => true, :encoding => 'windows-1251:utf-8'
-        dataset = self.new(:source => source, :name => name)
-        dataset.parse_table table, accept_empty_values
+    def self.from_pubchem_aid aid
+      # TODO get regression data
+      aid_url = File.join PUBCHEM_URI, "assay/aid/#{aid}"
+      assay_metadata = JSON.parse(RestClientWrapper.get(File.join aid_url,"description/JSON").to_s)["PC_AssayContainer"][0]["assay"]["descr"]
+      name = assay_metadata["name"].gsub(/\s+/,"_")
+      dataset = self.new(:source => aid_url, :name => name) 
+      # Get assay data in chunks
+      # Assay record retrieval is limited to 10000 SIDs
+      # https://pubchemdocs.ncbi.nlm.nih.gov/pug-rest-tutorial$_Toc458584435
+      list = JSON.parse(RestClientWrapper.get(File.join aid_url, "sids/JSON?list_return=listkey").to_s)["IdentifierList"]
+      listkey = list["ListKey"]
+      size = list["Size"]
+      start = 0
+      csv = []
+      while start < size
+        url = File.join aid_url, "CSV?sid=listkey&listkey=#{listkey}&listkey_start=#{start}&listkey_count=10000"
+        csv += CSV.parse(RestClientWrapper.get(url).to_s).select{|r| r[0].match /^\d/} # discard header rows
+        start += 10000
+      end
+      table = [["SID","SMILES",name]]
+      csv.each_slice(100) do |slice| # get SMILES in chunks
+        cids = slice.collect{|s| s[2]}
+        pubchem_cids = []
+        JSON.parse(RestClientWrapper.get(File.join(PUBCHEM_URI,"compound/cid/#{cids.join(",")}/property/CanonicalSMILES/JSON")).to_s)["PropertyTable"]["Properties"].each do |prop|
+          i = cids.index(prop["CID"].to_s)
+          value = slice[i][3]
+          if value == "Active" or value == "Inactive"
+            table << [slice[i][1].to_s,prop["CanonicalSMILES"],slice[i][3].to_s]
+            pubchem_cids << prop["CID"].to_s
+          else
+            dataset.warnings << "Ignoring CID #{prop["CID"]}/ SMILES #{prop["CanonicalSMILES"]}, because PubChem activity is #{value}."
+          end
+        end
+        (cids-pubchem_cids).each { |cid| dataset.warnings << "Could not retrieve SMILES for CID #{cid}, all entries are ignored." }
       end
+      dataset.parse_table table
       dataset
     end
 
     # Parse data in tabular format (e.g. from csv)
     #   does a lot of guesswork in order to determine feature types
     # @param [Array<Array>] 
-    # @param [TrueClass,FalseClass] accept or reject empty values
-    def parse_table table, accept_empty_values
+    def parse_table table
 
       # features
       feature_names = table.shift.collect{|f| f.strip}
-      warnings << "Duplicated features in table header." unless feature_names.size == feature_names.uniq.size
-      compound_format = feature_names.shift.strip
-      bad_request_error "#{compound_format} is not a supported compound format. Accepted formats: SMILES, InChI." unless compound_format =~ /SMILES|InChI/i
+      raise ArgumentError, "Duplicated features in table header." unless feature_names.size == feature_names.uniq.size
+
+      if feature_names[0] !~ /SMILES|InChI/i # check ID column
+        original_id = OriginalId.find_or_create_by(:dataset_id => self.id,:name => feature_names.shift)
+      else
+        original_id = OriginalId.find_or_create_by(:dataset_id => self.id,:name => "LineID")
+      end
+
+      compound_format = feature_names.shift
+      raise ArgumentError, "#{compound_format} is not a supported compound format. Accepted formats: SMILES, InChI." unless compound_format =~ /SMILES|InChI/i
+      original_smiles = OriginalSmiles.find_or_create_by(:dataset_id => self.id) if compound_format.match(/SMILES/i)
+
       numeric = []
       features = []
+
       # guess feature types
+      bioactivity = true if feature_names.size == 1
+
       feature_names.each_with_index do |f,i|
-        metadata = {:name => f}
-        values = table.collect{|row| val=row[i+1].to_s.strip; val.blank? ? nil : val }.uniq.compact
+        original_id.name.match(/LineID$/) ? j = i+1 : j = i+2
+        values = table.collect{|row| val=row[j].to_s.strip; val.blank? ? nil : val }.uniq.compact
         types = values.collect{|v| v.numeric? ? true : false}.uniq
         feature = nil
         if values.size == 0 # empty feature
         elsif  values.size > 5 and types.size == 1 and types.first == true # 5 max classes
           numeric[i] = true
-          feature = NumericFeature.find_or_create_by(metadata)
+          bioactivity ?  feature = NumericBioActivity.find_or_create_by(:name => f) : feature = NumericSubstanceProperty.find_or_create_by(:name => f)
         else
-          metadata["accept_values"] = values
           numeric[i] = false
-          feature = NominalFeature.find_or_create_by(metadata)
+          bioactivity ?  feature = NominalBioActivity.find_or_create_by(:name => f, :accept_values => values.sort) : feature = NominalSubstanceProperty.find_or_create_by(:name => f, :accept_values => values.sort)
         end
         features << feature if feature
       end
@@ -198,35 +301,31 @@ module OpenTox
 
       all_substances = []
       table.each_with_index do |vals,i|
+        original_id.name.match(/LineID$/) ? original_id_value = i+1 : original_id_value = vals.shift.to_s.strip
         identifier = vals.shift.strip
-        warn "No feature values for compound at line #{i+2} of #{source}." if vals.compact.empty? and !accept_empty_values
         begin
           case compound_format
           when /SMILES/i
-            substance = OpenTox::Compound.from_smiles(identifier)
+            substance = Compound.from_smiles(identifier)
+            add substance, original_smiles, identifier
           when /InChI/i
-            substance = OpenTox::Compound.from_inchi(identifier)
+            substance = Compound.from_inchi(identifier)
           end
         rescue 
           substance = nil
         end
+
         if substance.nil? # compound parsers may return nil
-          warn "Cannot parse #{compound_format} compound '#{identifier}' at line #{i+2} of #{source}, all entries are ignored."
+          warnings << "Cannot parse #{compound_format} compound '#{identifier}' at line #{i+2} of #{source}, all entries are ignored."
           next
         end
+
         all_substances << substance
-        substance.dataset_ids << self.id
-        substance.dataset_ids.uniq!
-        substance.save
-          
-        unless vals.size == features.size 
-          warn "Number of values at position #{i+2} is different than header size (#{vals.size} vs. #{features.size}), all entries are ignored."
-          next
-        end
+        add substance, original_id, original_id_value 
 
         vals.each_with_index do |v,j|
           if v.blank?
-            warn "Empty value for compound '#{identifier}' and feature '#{feature_names[i]}'."
+            warnings << "Empty value for compound '#{identifier}' (#{original_id_value}) and feature '#{feature_names[j]}'."
             next
           elsif numeric[j]
             v = v.to_f
@@ -235,46 +334,202 @@ module OpenTox
           end
           add substance, features[j], v
         end
-        data_entries[substance.id.to_s] = {} if vals.empty? and accept_empty_values
       end
+
+      warnings_feature = Warnings.find_or_create_by(:dataset_id => id)
       all_substances.duplicates.each do |substance|
         positions = []
-        all_substances.each_with_index{|c,i| positions << i+1 if !c.blank? and c.inchi and c.inchi == substance.inchi}
-        warn "Duplicate compound #{substance.smiles} at rows #{positions.join(', ')}. Entries are accepted, assuming that measurements come from independent experiments." 
+        all_substances.each_with_index{|c,i| positions << i+1 if !c.blank? and c.smiles and c.smiles == substance.smiles}
+        all_substances.select{|s| s.smiles == substance.smiles}.each do |s|
+          add s, warnings_feature, "Duplicated compound #{substance.smiles} at rows #{positions.join(', ')}. Entries are accepted, assuming that measurements come from independent experiments." 
+        end
       end
       save
     end
 
-    # Delete dataset
-    def delete
-      compounds.each{|c| c.dataset_ids.delete id.to_s}
-      super
+    # Serialisation
+    
+    # Convert lazar prediction dataset to csv format 
+    # @return [String]
+    def to_prediction_csv
+      
+      compound = substances.first.is_a? Compound
+      header = ["ID"]
+      header << "Original SMILES" if compound
+      compound ? header << "Canonical SMILES" : header << "Name"
+      header << "Prediction" if prediction_feature
+      header << "Confidence" if confidence_feature
+      header += prediction_supporting_features.collect{|f| f.name}
+      header << "Measurements" 
+      csv = [header]
+
+      substances.each do |substance|
+        row = original_id_features.collect{|f| values(substance,f).join(" ")}
+        row += original_smiles_features.collect{|f| values(substance,f).join(" ")} if compound
+        compound ? row << substance.smiles : row << substance.name
+        row << values(substance,prediction_feature).join(" ")
+        row << values(substance,confidence_feature).join(" ")
+        row += prediction_supporting_features.collect{|f| values(substance,f).join(" ")}
+        row << values(substance,bioactivity_features[0]).join(" ")
+        csv << row
+      end
+      csv.collect{|r| r.join(",")}.join("\n")
     end
+    
+    # Convert dataset into csv formatted training data
+    # @return [String]
+    def to_training_csv 
+      
+      export_features = merged_features
+      export_features = transformed_bioactivity_features if export_features.empty? 
+      export_features = bioactivity_features if export_features.empty? 
+      export_feature = export_features.first
 
-  end
+      header = ["Canonical SMILES"]
+      header << bioactivity_features.first.name # use original bioactivity name instead of long merged name
+      csv = [header]
 
-  # Dataset for lazar predictions
-  class LazarPrediction #< Dataset
-    field :creator, type: String
-    field :prediction_feature_id, type: BSON::ObjectId
-    field :predictions, type: Hash, default: {}
+      substances.each do |substance|
+        nr_activities = values(substance,bioactivity_features.first).size
+        (0..nr_activities-1).each do |n| # new row for each value
+          row = [substance.smiles]
+          row << values(substance,export_feature)[n] 
+          csv << row
+        end
+      end
+      csv.collect{|r| r.join(",")}.join("\n")
+    end
 
-    # Get prediction feature
-    # @return [OpenTox::Feature]
-    def prediction_feature
-      Feature.find prediction_feature_id
+    # Convert dataset to SDF format
+    # @return [String] SDF string
+    def to_sdf
+      sdf = ""
+      compounds.each do |compound|
+        sdf_lines = compound.sdf.sub(/\$\$\$\$\n/,"").split("\n")
+        sdf_lines[0] = compound.smiles
+        sdf += sdf_lines.join("\n")
+        bioactivity_features.each do |f|
+          v = values(compound,f)
+          unless v.empty?
+            sdf += "\n> <#{f.name}>\n"
+            sdf += v.uniq.join ","
+            sdf += "\n"
+          end
+        end
+        sdf += "\n$$$$\n"
+      end
+      sdf
     end
 
-    # Get all compounds
-    # @return [Array<OpenTox::Compound>]
-    def compounds
-      substances.select{|s| s.is_a? Compound}
+    # Get lazar predictions from a dataset
+    # @return [Hash] predictions
+    def predictions
+      predictions = {}
+      substances.each do |s| 
+        predictions[s] ||= {}
+        predictions[s][:value] = values(s,prediction_feature).first
+        #predictions[s][:warnings] = []
+        #warnings_features.each { |w| predictions[s][:warnings] += values(s,w) }
+        predictions[s][:confidence] = values(s,confidence_feature).first
+        if predictions[s][:value] and prediction_feature.is_a? NominalLazarPrediction
+          prediction_feature.accept_values.each do |v|
+            f = LazarPredictionProbability.find_by(:name => v, :model_id => prediction_feature.model_id, :training_feature_id => prediction_feature.training_feature_id)
+            predictions[s][:probabilities] ||= {}
+            predictions[s][:probabilities][v] = values(s,f).first
+          end
+        end
+      end
+      predictions
     end
 
-    # Get all substances
-    # @return [Array<OpenTox::Substance>]
-    def substances
-      predictions.keys.collect{|id| Substance.find id}
+    # Dataset operations
+
+    # Copy a dataset
+    # @return OpenTox::Dataset dataset copy
+    def copy
+      dataset = Dataset.new
+      dataset.data_entries = data_entries
+      dataset.warnings = warnings
+      dataset.name = name
+      dataset.source = id.to_s
+      dataset.save
+      dataset
+    end
+
+    # Split a dataset into n folds
+    # @param [Integer] number of folds
+    # @return [Array] Array with folds [training_dataset,test_dataset]
+    def folds n
+      $logger.debug "Creating #{n} folds for #{name}."
+      len = self.substances.size
+      indices = (0..len-1).to_a.shuffle
+      mid = (len/n)
+      chunks = []
+      start = 0
+      1.upto(n) do |i|
+        last = start+mid
+        last = last-1 unless len%n >= i
+        test_idxs = indices[start..last] || []
+        test_substances = test_idxs.collect{|i| substances[i].id}
+        training_idxs = indices-test_idxs
+        training_substances = training_idxs.collect{|i| substances[i].id}
+        chunk = [training_substances,test_substances].collect do |substances|
+          self.class.create(
+            :name => "#{self.name} (Fold #{i-1})",
+            :source => self.id,
+            :data_entries => data_entries.select{|row| substances.include? row[0]}
+          )
+        end
+        start = last+1
+        chunks << chunk
+      end
+      chunks
+    end
+
+    # Merge an array of datasets 
+    # @param [Array<OpenTox::Dataset>] datasets Datasets to be merged
+    # @param [Array<OpenTox::Feature>] features Features to be merged (same size as datasets)
+    # @param [Array<Hash>] value_maps Value transfomations (use nil for keeping original values, same size as dataset)
+    # @param [Bool] keep_original_features Copy original features/values to the merged dataset
+    # @param [Bool] remove_duplicates Delete duplicated values (assuming they come from the same experiment)
+    # @return [OpenTox::Dataset] merged dataset
+    def self.merge datasets: , features: , value_maps: , keep_original_features: , remove_duplicates: 
+      dataset = self.create(:source => datasets.collect{|d| d.id.to_s}.join(", "), :name => datasets.collect{|d| d.name}.uniq.join(", ")+" merged")
+
+      datasets.each do |d|
+        dataset.data_entries += d.data_entries
+        dataset.warnings += d.warnings
+      end if keep_original_features
+
+      feature_classes = features.collect{|f| f.class}.uniq
+      merged_feature = nil
+      if feature_classes.size == 1
+        if features.first.kind_of? NominalFeature
+          merged_feature = MergedNominalBioActivity.find_or_create_by(:name => features.collect{|f| f.name}.uniq.join(" and ") + " merged", :original_feature_ids => features.collect{|f| f.id}, :transformations => value_maps)
+        else
+          merged_feature = MergedNumericBioActivity.find_or_create_by(:name => features.collect{|f| f.name} + " merged", :original_feature_ids => features.collect{|f| f.id}) # TODO: regression transformations 
+        end
+      else
+        raise ArgumentError, "Cannot merge features of different types (#{feature_classes})."
+      end
+
+      accept_values = []
+      features.each_with_index do |f,i|
+        dataset.data_entries += datasets[i].data_entries.select{|de| de[1] == f.id}.collect do |de|
+          value_maps[i] ?  v = value_maps[i][de[2]] : v = de[2]
+          accept_values << v
+          [de[0],merged_feature.id,v]
+        end
+      end
+
+      if merged_feature.is_a? MergedNominalBioActivity
+        merged_feature.accept_values = accept_values.uniq.sort
+        merged_feature.save
+      end
+
+      dataset.data_entries.uniq! if remove_duplicates
+      dataset.save
+      dataset
     end
 
   end
diff --git a/lib/download.rb b/lib/download.rb
new file mode 100644
index 0000000..2546dc4
--- /dev/null
+++ b/lib/download.rb
@@ -0,0 +1,358 @@
+module OpenTox
+
+  class Download
+
+    DATA = File.join(File.dirname(__FILE__),"..","data")
+
+    # Download classification dataset from PubChem into the data folder
+    # @param [Integer] aid PubChem Assay ID
+    # @param [String] active Name for the "Active" class
+    # @param [String] inactive Name for the "Inactive" class
+    # @param [String] species Species name
+    # @param [String] endpoint Endpoint name
+    # @param [Hash] qmrf Name and group for QMRF reports (optional)
+    def self.pubchem_classification aid: , active: , inactive: , species: , endpoint:, qmrf: nil
+      aid_url = File.join PUBCHEM_URI, "assay/aid/#{aid}"
+      
+      # Get assay data in chunks
+      # Assay record retrieval is limited to 10000 SIDs
+      # https://pubchemdocs.ncbi.nlm.nih.gov/pug-rest-tutorial$_Toc458584435
+      list = JSON.parse(RestClientWrapper.get(File.join aid_url, "sids/JSON?list_return=listkey").to_s)["IdentifierList"]
+      listkey = list["ListKey"]
+      size = list["Size"]
+      start = 0
+      csv = []
+      while start < size
+        url = File.join aid_url, "CSV?sid=listkey&listkey=#{listkey}&listkey_start=#{start}&listkey_count=10000"
+        csv += CSV.parse(RestClientWrapper.get(url).to_s).select{|r| r[0].match /^\d/} # discard header rows
+        start += 10000
+      end
+      warnings = []
+      name = endpoint.gsub(" ","_")+"-"+species.gsub(" ","_")
+      $logger.debug name
+      table = [["SID","SMILES",name]]
+      csv.each_slice(100) do |slice| # get SMILES in chunks, size limit is 100
+        cids = slice.collect{|s| s[2]}
+        pubchem_cids = []
+        JSON.parse(RestClientWrapper.get(File.join(PUBCHEM_URI,"compound/cid/#{cids.join(",")}/property/CanonicalSMILES/JSON")).to_s)["PropertyTable"]["Properties"].each do |prop|
+          i = cids.index(prop["CID"].to_s)
+          value = slice[i][3]
+          if value == "Active"
+            table << [slice[i][1].to_s,prop["CanonicalSMILES"],active]
+            pubchem_cids << prop["CID"].to_s
+          elsif value == "Inactive"
+            table << [slice[i][1].to_s,prop["CanonicalSMILES"],inactive]
+            pubchem_cids << prop["CID"].to_s
+          else
+            warnings << "Ignoring CID #{prop["CID"]}/ SMILES #{prop["CanonicalSMILES"]}, because PubChem activity is '#{value}'."
+          end
+        end
+        (cids-pubchem_cids).each { |cid| warnings << "Could not retrieve SMILES for CID '#{cid}', all entries are ignored." }
+      end
+      File.open(File.join(DATA,name+".csv"),"w+"){|f| f.puts table.collect{|row| row.join(",")}.join("\n")}
+      meta = {
+        :species => species,
+        :endpoint => endpoint,
+        :source => "https://pubchem.ncbi.nlm.nih.gov/bioassay/#{aid}",
+        :qmrf => qmrf,
+        :warnings => warnings
+      }
+      File.open(File.join(DATA,name+".json"),"w+"){|f| f.puts meta.to_json}
+      File.join(DATA,name+".csv")
+    end
+
+    # Download regression dataset from PubChem into the data folder
+    # Uses -log10 transformed experimental data in mmol units
+    # @param [String] aid PubChem Assay ID
+    # @param [String] species Species name
+    # @param [String] endpoint Endpoint name
+    # @param [Hash] qmrf Name and group for QMRF reports (optional)
+    def self.pubchem_regression aid: , species: , endpoint:, qmrf: nil
+      aid_url = File.join PUBCHEM_URI, "assay/aid/#{aid}"
+      
+      # Get assay data in chunks
+      # Assay record retrieval is limited to 10000 SIDs
+      # https://pubchemdocs.ncbi.nlm.nih.gov/pug-rest-tutorial$_Toc458584435
+      list = JSON.parse(RestClientWrapper.get(File.join aid_url, "sids/JSON?list_return=listkey").to_s)["IdentifierList"]
+      listkey = list["ListKey"]
+      size = list["Size"]
+      start = 0
+      csv = []
+      unit = nil
+      while start < size
+        url = File.join aid_url, "CSV?sid=listkey&listkey=#{listkey}&listkey_start=#{start}&listkey_count=10000"
+        # get unit
+        unit ||= CSV.parse(RestClientWrapper.get(url).to_s).select{|r| r[0] == "RESULT_UNIT"}[0][8]
+        csv += CSV.parse(RestClientWrapper.get(url).to_s).select{|r| r[0].match /^\d/} # discard header rows
+        start += 10000
+      end
+      warnings = []
+      name = endpoint.gsub(" ","_")+"-"+species.gsub(" ","_")
+      $logger.debug name
+      table = [["SID","SMILES","-log10(#{name} [#{unit}])"]]
+      csv.each_slice(100) do |slice| # get SMILES in chunks, size limit is 100
+        cids = slice.collect{|s| s[2]}
+        pubchem_cids = []
+        JSON.parse(RestClientWrapper.get(File.join(PUBCHEM_URI,"compound/cid/#{cids.join(",")}/property/CanonicalSMILES/JSON")).to_s)["PropertyTable"]["Properties"].each do |prop|
+          i = cids.index(prop["CID"].to_s)
+          value = slice[i][8]
+          if value
+            value = -Math.log10(value.to_f)
+            table << [slice[i][1].to_s,prop["CanonicalSMILES"],value]
+            pubchem_cids << prop["CID"].to_s
+          else
+            warnings << "Ignoring CID #{prop["CID"]}/ SMILES #{prop["CanonicalSMILES"]}, because PubChem activity is '#{value}'."
+          end
+        end
+        (cids-pubchem_cids).each { |cid| warnings << "Could not retrieve SMILES for CID '#{cid}', all entries are ignored." }
+      end
+      File.open(File.join(DATA,name+".csv"),"w+"){|f| f.puts table.collect{|row| row.join(",")}.join("\n")}
+      meta = {
+        :species => species,
+        :endpoint => endpoint,
+        :source => "https://pubchem.ncbi.nlm.nih.gov/bioassay/#{aid}",
+        :unit => unit,
+        :qmrf => qmrf,
+        :warnings => warnings
+      }
+      File.open(File.join(DATA,name+".json"),"w+"){|f| f.puts meta.to_json}
+      File.join(DATA,name+".csv")
+    end
+
+    # Combine mutagenicity data from Kazius, Hansen and EFSA and download into the data folder
+    def self.mutagenicity
+      $logger.debug "Mutagenicity"
+      hansen_url = "http://doc.ml.tu-berlin.de/toxbenchmark/Mutagenicity_N6512.csv"
+      kazius_url = "http://cheminformatics.org/datasets/bursi/cas_4337.zip"
+      efsa_url = "https://data.europa.eu/euodp/data/storage/f/2017-07-19T142131/GENOTOX data and dictionary.xls"
+      
+      parts = File.join(DATA, "parts")
+      FileUtils.mkdir_p parts
+      Dir[File.join(parts,"hansen.*")].each{|f| FileUtils.rm f }
+      Dir[File.join(parts,"cas_4337.*")].each{|f| FileUtils.rm f }
+      Dir[File.join(parts,"efsa.*")].each{|f| FileUtils.rm f }
+      File.open(File.join(parts,"hansen-original.csv"),"w+"){|f| f.puts RestClientWrapper.get(hansen_url).to_s }
+
+      # convert hansen
+      hansen = CSV.read File.join(parts,"hansen-original.csv")
+      hansen.shift
+
+      map = {"0" => "non-mutagenic","1" => "mutagenic"}
+      File.open(File.join(parts,"hansen.csv"),"w+") do |f|
+        f.puts "ID,SMILES,Mutagenicity"
+        hansen.each do |row|
+          f.puts [row[0],row[5],map[row[2]]].join "," 
+        end
+      end
+      File.open(File.join(parts,"cas_4337.zip"),"w+"){|f| f.puts RestClientWrapper.get(kazius_url).to_s }
+      `cd #{parts} && unzip cas_4337.zip`
+      `cd #{parts} && wget #{URI.escape efsa_url} -O efsa.xls`
+      `cd #{parts} && xls2csv -s cp1252 -d utf-8 -x -c "	" efsa.xls > efsa.tsv`
+
+      # convert EFSA data to mutagenicity classifications
+      i = 0
+      db = {}
+      CSV.foreach(File.join(parts,"efsa.tsv"), :encoding => "UTF-8", :col_sep => "\t", :liberal_parsing => true) do |row|
+        if i > 0 and row[11] and !row[11].empty? and row[24].match(/Salmonella/i) and ( row[25].match("TA 98") or row[25].match("TA 100") ) and row[33]
+          begin
+            c = OpenTox::Compound.from_smiles(row[11].gsub('"','')).smiles
+          rescue
+            c = OpenTox::Compound.from_inchi(row[12]).smiles # some smiles (row[11]) contain non-parseable characters
+          end
+          db[c] ||= {}
+          db[c][:id] ||= row[2]
+          if row[33].match(/Positiv/i)
+            db[c][:value] = "mutagenic" # at least one positive result in TA 98 or TA 100
+          elsif row[33].match(/Negativ/i)
+            db[c][:value] ||= "non-mutagenic"
+          end
+        end
+        i += 1
+      end
+      File.open(File.join(parts,"efsa.csv"),"w+") do |f|
+        f.puts "ID,SMILES,Mutagenicity"
+        db.each do |s,v|
+          f.puts [v[:id],s,v[:value]].join ","
+        end
+      end
+
+      # merge datasets
+      hansen = Dataset.from_csv_file File.join(parts,"hansen.csv")
+      efsa = Dataset.from_csv_file File.join(parts,"efsa.csv")
+      kazius = Dataset.from_sdf_file File.join(parts,"cas_4337.sdf")
+      datasets = [hansen,efsa,kazius]
+      map = {"mutagen" => "mutagenic", "nonmutagen" => "non-mutagenic"}
+      dataset = Dataset.merge datasets: datasets, features: datasets.collect{|d| d.bioactivity_features.first}, value_maps: [nil,nil,map], keep_original_features: false, remove_duplicates: true
+      dataset.merged_features.first.name = "Mutagenicity"
+      File.open(File.join(DATA,"Mutagenicity-Salmonella_typhimurium.csv"),"w+"){|f| f.puts dataset.to_training_csv}
+      meta = {
+        :species => "Salmonella typhimurium",
+        :endpoint => "Mutagenicity",
+        :source => [kazius_url,hansen_url,efsa_url].join(", "),
+        :qmrf => { "group": "QMRF 4.10. Mutagenicity", "name": "OECD 471 Bacterial Reverse Mutation Test"},
+      }
+      File.open(File.join(DATA,"Mutagenicity-Salmonella_typhimurium.json"),"w+"){|f| f.puts meta.to_json}
+      
+      # cleanup
+      datasets << dataset
+      datasets.each{|d| d.delete }
+      File.join(DATA,"Mutagenicity-Salmonella_typhimurium.csv")
+    end
+
+    # Download Blood Brain Barrier Penetration dataset into the data folder
+    def self.blood_brain_barrier
+      url =  "http://cheminformatics.org/datasets/li/bbp2.smi"
+      name = "Blood_Brain_Barrier_Penetration-Human"
+      $logger.debug name
+      map = {"n" => "non-penetrating", "p" => "penetrating"}
+      table = CSV.parse RestClientWrapper.get(url).to_s, :col_sep => "\t"
+      File.open(File.join(DATA,name+".csv"),"w+") do |f|
+        f.puts "ID,SMILES,#{name}"
+        table.each do |row|
+          f.puts [row[1],row[0],map[row[3]]].join(",")
+        end
+      end
+      meta = {
+        :species => "Human",
+        :endpoint => "Blood Brain Barrier Penetration",
+        :source => url,
+        :qmrf => {"name": "QMRF 5.4. Toxicokinetics.Blood-brain barrier penetration", "group": "QMRF 5. Toxicokinetics"},
+      }
+      File.open(File.join(DATA,name+".json"),"w+"){|f| f.puts meta.to_json}
+    end
+
+    # Download the combined LOAEL dataset from Helma et al 2018 into the data folder
+    def self.loael
+      # TODO: fix url??
+      url = "https://raw.githubusercontent.com/opentox/loael-paper/revision/data/training_log10.csv"
+      name = "Lowest_observed_adverse_effect_level-Rats"
+      $logger.debug name
+      File.open(File.join(DATA,name+".csv"),"w+") do |f|
+        CSV.parse(RestClientWrapper.get(url).to_s) do |row|
+          f.puts [row[0],row[1]].join ","
+        end
+      end
+      meta = {
+        :species => "Rat",
+        :endpoint => "Lowest observed adverse effect level",
+        :source => url,
+        :unit => "mmol/kg_bw/day",
+        :qmrf => {
+          "name": "QMRF 4.14. Repeated dose toxicity",
+          "group": "QMRF 4.Human Health Effects"
+        }
+      }
+      File.open(File.join(DATA,name+".json"),"w+"){|f| f.puts meta.to_json}
+    end
+
+    # Download Daphnia dataset from http://www.michem.unimib.it/download/data/acute-aquatic-toxicity-to-daphnia-magna/ into the public folder
+    # The original file requires an email request, this is a temporary workaround
+    def self.daphnia
+      #url = "https://raw.githubusercontent.com/opentox/lazar-public-data/master/regression/daphnia_magna_mmol_log10.csv"
+      src = File.join(DATA,"parts","toxicity_data.xlsx")
+      name = "Acute_toxicity-Daphnia_magna"
+      $logger.debug name
+      File.open(File.join(DATA,name+".csv"),"w+") do |f|
+        i = 0
+        CSV.parse(`xlsx2csv #{src}`) do |row|
+          i == 0 ? v = "-log[LC50_mmol/L]" : v = -Math.log10(10**-row[3].to_f*1000)
+          f.puts [row[0],row[1],v].join(",")
+          i += 1
+        end
+      end
+      meta = { "species": "Daphnia magna",
+        "endpoint": "Acute toxicity",
+        "source": "http://www.michem.unimib.it/download/data/acute-aquatic-toxicity-to-daphnia-magna/",
+        "unit": "mmol/L",
+        "qmrf": {
+          "group": "QMRF 3.1. Short-term toxicity to Daphnia (immobilisation)",
+          "name": "EC C. 2. Daphnia sp Acute Immobilisation Test"
+        }
+      }
+      File.open(File.join(DATA,name+".json"),"w+"){|f| f.puts meta.to_json}
+    end
+
+    # Download all public lazar datasets into the data folder
+    def self.public_data
+
+      # Classification
+      [
+        {
+          :aid => 1205,
+          :species => "Rodents",
+          :endpoint => "Carcinogenicity",
+          :qmrf => {:group => "QMRF 4.12. Carcinogenicity", :name => "OECD 451 Carcinogenicity Studies"}
+        },{
+          :aid => 1208,
+          :species => "Rat",
+          :endpoint => "Carcinogenicity",
+          :qmrf => {:group => "QMRF 4.12. Carcinogenicity", :name => "OECD 451 Carcinogenicity Studies"}
+        },{
+          :aid => 1199,
+          :species => "Mouse",
+          :endpoint => "Carcinogenicity",
+          :qmrf => {:group => "QMRF 4.12. Carcinogenicity", :name => "OECD 451 Carcinogenicity Studies"}
+        }
+      ].each do |assay|
+        Download.pubchem_classification aid: assay[:aid], species: assay[:species], endpoint: assay[:endpoint], active: "carcinogenic", inactive: "non-carcinogenic", qmrf: assay[:qmrf]
+      end
+      Download.mutagenicity
+      Download.blood_brain_barrier
+
+      # Regression
+      [
+        {
+          :aid => 1195,
+          :species => "Human",
+          :endpoint => "Maximum Recommended Daily Dose",
+          :qmrf => {
+            "group": "QMRF 4.14. Repeated dose toxicity",
+            "name": "OECD 452 Chronic Toxicity Studies"
+          },
+        },{
+          :aid => 1208,
+          :species => "Rat (TD50)",
+          :endpoint => "Carcinogenicity",
+          :qmrf => {
+            :group => "QMRF 4.12. Carcinogenicity",
+            :name => "OECD 451 Carcinogenicity Studies"
+          }
+        },{
+          :aid => 1199,
+          :species => "Mouse (TD50)",
+          :endpoint => "Carcinogenicity",
+          :qmrf => {
+            :group => "QMRF 4.12. Carcinogenicity",
+            :name => "OECD 451 Carcinogenicity Studies"
+          }
+        },{
+          :aid => 1188,
+          :species => "Fathead minnow",
+          :endpoint => "Acute toxicity",
+          :qmrf => {
+            "group": "QMRF 3.3. Acute toxicity to fish (lethality)",
+            "name": "EC C. 1. Acute Toxicity for Fish"
+          }
+        }
+      ].each do |assay|
+        Download.pubchem_regression aid: assay[:aid], species: assay[:species], endpoint: assay[:endpoint], qmrf: assay[:qmrf]
+      end
+      
+      Download.loael
+      Download.daphnia
+
+=begin
+        # 1204  estrogen receptor
+        # 1259408, # GENE-TOX
+        # 1159563 HepG2 cytotoxicity assay
+        # 588209 hepatotoxicity
+        # 1259333 cytotoxicity
+        # 1159569 HepG2 cytotoxicity counterscreen Measured in Cell-Based System Using Plate Reader - 2153-03_Inhibitor_Dose_DryPowder_Activity
+        # 2122 HTS Counterscreen for Detection of Compound Cytotoxicity in MIN6 Cells
+        # 116724 Acute toxicity determined after intravenal administration in mice
+        # 1148549 Toxicity in po dosed mouse assessed as mortality after 7 days
+=end
+    end
+
+  end
+end
diff --git a/lib/enm-import.rb b/lib/enm-import.rb
new file mode 100644
index 0000000..cf1a26f
--- /dev/null
+++ b/lib/enm-import.rb
@@ -0,0 +1,125 @@
+module OpenTox
+
+  # Import data from external databases
+  module Import
+
+    class Enanomapper
+      include OpenTox
+
+      # Import from eNanoMapper
+      def self.import
+        # time critical step: JSON parsing (>99%), Oj brings only minor speed gains (~1%)
+        datasets = {}
+        bundles = JSON.parse(RestClientWrapper.get('https://data.enanomapper.net/bundle', {}, {accept: :json}))["dataset"]
+        bundles.each do |bundle|
+          datasets[bundle["URI"]] = Dataset.find_or_create_by(:source => bundle["URI"],:name => bundle["title"].strip)
+          $logger.debug bundle["title"].strip
+          nanoparticles = JSON.parse(RestClientWrapper.get(bundle["dataset"], {}, {accept: :json}))["dataEntry"]
+          nanoparticles.each_with_index do |np,n|
+            core_id = nil
+            coating_ids = []
+            np["composition"].each do |c|
+              uri = c["component"]["compound"]["URI"]
+              data = JSON.parse(RestClientWrapper.get("https://data.enanomapper.net/query/compound/url/all?search=#{uri}", {}, {accept: :json}))
+              source = data["dataEntry"][0]["compound"]["URI"]
+              smiles = data["dataEntry"][0]["values"]["https://data.enanomapper.net/feature/http%3A%2F%2Fwww.opentox.org%2Fapi%2F1.1%23SMILESDefault"]
+              names = []
+              names << data["dataEntry"][0]["values"]["https://data.enanomapper.net/feature/http%3A%2F%2Fwww.opentox.org%2Fapi%2F1.1%23ChemicalNameDefault"]
+              names << data["dataEntry"][0]["values"]["https://data.enanomapper.net/feature/http%3A%2F%2Fwww.opentox.org%2Fapi%2F1.1%23IUPACNameDefault"]
+              if smiles
+                compound = Compound.find_or_create_by(:smiles => smiles)
+                compound.name = names.first
+                compound.names = names.compact
+              else
+                compound = Compound.find_or_create_by(:name => names.first,:names => names.compact)
+              end
+              compound.source = source
+              compound.save
+              if c["relation"] == "HAS_CORE"
+                core_id = compound.id.to_s
+              elsif c["relation"] == "HAS_COATING"
+                coating_ids << compound.id.to_s
+              end
+            end if np["composition"]
+            nanoparticle = Nanoparticle.find_or_create_by(
+              :name => np["values"]["https://data.enanomapper.net/identifier/name"],
+              :source => np["compound"]["URI"],
+              :core_id => core_id,
+              :coating_ids => coating_ids
+            )
+            #np["bundles"].keys.each do |bundle_uri|
+              #nanoparticle.dataset_ids << datasets[bundle_uri].id
+            #end
+
+            studies = JSON.parse(RestClientWrapper.get(File.join(np["compound"]["URI"],"study"), {}, {accept: :json}))["study"]
+            studies.each do |study|
+              dataset = datasets[np["bundles"].keys.first]
+              proteomics_features = {}
+              category = study["protocol"]["topcategory"]
+              source = study["protocol"]["category"]["term"]
+              study["effects"].each do |effect|
+
+                effect["result"]["textValue"] ?  klass = NominalFeature : klass = NumericFeature
+                effect["conditions"].delete_if { |k, v| v.nil? }
+
+                if study["protocol"]["category"]["title"].match(/Proteomics/) and effect["result"]["textValue"] and effect["result"]["textValue"].length > 50 # parse proteomics data
+
+                  JSON.parse(effect["result"]["textValue"]).each do |identifier, value| # time critical step
+                    proteomics_features[identifier] ||= NumericFeature.find_or_create_by(:name => identifier, :category => "Proteomics", :unit => "Spectral counts", :source => source,:measured => true)
+                    nanoparticle.parse_ambit_value proteomics_features[identifier], value, dataset
+                  end
+                else
+                  name = effect["endpoint"]
+                  unit = effect["result"]["unit"]
+                  warnings = []
+                  case name
+                  when "Log2 transformed" # use a sensible name
+                    name = "log2(Net cell association)"
+                    warnings = ["Original name was 'Log2 transformed'"]
+                    unit = "log2(mL/ug(Mg))"
+                  when "Total protein (BCA assay)"
+                    category = "P-CHEM"
+                    warnings = ["Category changed from TOX to P-CHEM"]
+                  end
+                  feature = klass.find_or_create_by(
+                    :name => name,
+                    :unit => unit,
+                    :category => category,
+                    :conditions => effect["conditions"],
+                    :source => study["protocol"]["category"]["term"],
+                    :measured => true,
+                    :warnings => warnings
+                  )
+                  nanoparticle.parse_ambit_value feature, effect["result"], dataset
+                end
+              end
+            end
+            nanoparticle.save
+            print "#{n}, "
+          end
+          puts
+        end
+        datasets.each { |u,d| d.save }
+      end
+
+=begin
+      def self.import_ld # defunct, AMBIT JSON_LD does not have substance entries
+        #get list of bundle URIs
+        bundles = JSON.parse(RestClientWrapper.get('https://data.enanomapper.net/bundle?media=application%2Fjson'))["dataset"]
+        datasets = []
+        bundles.each do |bundle|
+          uri = bundle["URI"]
+          study = JSON.parse(`curl -H 'Accept:application/ld+json' '#{uri}/substance'`)
+          study["@graph"].each do |i|
+            puts i.to_yaml if i.keys.include? "sio:has-value"
+          end
+        end
+        datasets.collect{|d| d.id}
+      end
+=end
+
+    end
+
+  end
+
+end
diff --git a/lib/error.rb b/lib/error.rb
deleted file mode 100644
index 39b3c76..0000000
--- a/lib/error.rb
+++ /dev/null
@@ -1,66 +0,0 @@
-module OpenToxError
-  attr_accessor :http_code, :message, :cause
-  def initialize message=nil
-    message = message.to_s.gsub(/\A"|"\Z/, '') if message # remove quotes
-    super message
-    @http_code ||= 500
-    @message = message.to_s
-    @cause = cut_backtrace(caller)
-    $logger.error("\n"+JSON.pretty_generate({
-      :http_code => @http_code,
-      :message => @message,
-      :cause => @cause
-    })) 
-  end
-  
-  def cut_backtrace(trace)
-    if trace.is_a?(Array)
-      cut_index = trace.find_index{|line| line.match(/sinatra|minitest/)}
-      cut_index ||= trace.size
-      cut_index -= 1
-      cut_index = trace.size-1 if cut_index < 0
-      trace[0..cut_index]
-    else
-      trace
-    end
-  end
-
-end
-
-class RuntimeError
-  include OpenToxError
-end
-
-# clutters log file with library errors 
-#class NoMethodError
-  #include OpenToxError
-#end
-
-module OpenTox
-
-  class Error < RuntimeError
-    include OpenToxError
-    
-    def initialize(code, message=nil)
-      @http_code = code
-      super message
-    end
-  end
-
-  # OpenTox errors
-  RestClientWrapper.known_errors.each do |error|
-    # create error classes 
-    c = Class.new Error do
-      define_method :initialize do |message=nil|
-        super error[:code], message
-      end
-    end
-    OpenTox.const_set error[:class],c
-    
-    # define global methods for raising errors, eg. bad_request_error
-    Object.send(:define_method, error[:method]) do |message|
-      raise c.new(message)
-    end
-  end
-  
-end
diff --git a/lib/feature.rb b/lib/feature.rb
index f811aef..296a174 100644
--- a/lib/feature.rb
+++ b/lib/feature.rb
@@ -1,37 +1,112 @@
 module OpenTox
 
-  # Basic feature class
-  class Feature
-    field :measured, type: Boolean
-    field :calculated, type: Boolean
-    field :category, type: String
-    field :unit, type: String
-    field :conditions, type: Hash
+  # Original ID (e.g. from CSV input)
+  class OriginalId < Feature
+    field :dataset_id, type: BSON::ObjectId
+  end
 
-    # Is it a nominal feature
-    # @return [TrueClass,FalseClass]
-    def nominal?
-      self.class == NominalFeature
-    end
+  # Original SMILES (e.g. from CSV input)
+  class OriginalSmiles < Feature
+    field :dataset_id, type: BSON::ObjectId
+  end
 
-    # Is it a numeric feature
-    # @return [TrueClass,FalseClass]
-    def numeric?
-      self.class == NumericFeature
+  # Warnings
+  class Warnings < Feature
+    field :dataset_id, type: BSON::ObjectId
+  end
+
+  # Confidence
+  class Confidence < Feature
+    field :dataset_id, type: BSON::ObjectId
+    def name
+      "Confidence"
     end
   end
 
-  # Feature for categorical variables
+  # Categorical variables
   class NominalFeature < Feature
     field :accept_values, type: Array
   end
 
-  # Feature for quantitative variables
+  # Quantitative variables
   class NumericFeature < Feature
+    field :unit, type: String
+  end
+
+  # Nominal biological activity
+  class NominalBioActivity < NominalFeature
+  end
+
+  # Numeric biological activity
+  class NumericBioActivity < NumericFeature
+  end
+
+  # Merged nominal biological activity
+  class MergedNominalBioActivity < NominalBioActivity
+    field :original_feature_ids, type: Array
+    field :transformations, type: Array
+  end
+
+  # Merged numeric biological activity
+  class MergedNumericBioActivity < NumericBioActivity
+    field :original_feature_ids, type: Array
+  end
+
+  # Transformed nominal biological activity
+  class TransformedNominalBioActivity < NominalFeature
+    field :original_feature_id, type: BSON::ObjectId
+    field :transformation, type: Hash
+  end
+
+  # Transformed numeric biological activity
+  class TransformedNumericBioActivity < NumericFeature
+    field :original_feature_id, type: BSON::ObjectId
+    field :transformation, type: String
+  end
+
+  # Nominal lazar prediction
+  class NominalLazarPrediction < NominalFeature
+    field :model_id, type: BSON::ObjectId
+    field :training_feature_id, type: BSON::ObjectId
+    def name
+      "Prediction: #{self[:name]}"
+    end
+  end
+
+  class LazarPredictionProbability < NominalLazarPrediction
+    def name
+      "Probability: #{self[:name]}"
+    end
+  end
+
+  # Numeric lazar prediction
+  class NumericLazarPrediction < NumericFeature
+    field :model_id, type: BSON::ObjectId
+    field :training_feature_id, type: BSON::ObjectId
+    def name
+      "Prediction: #{self[:name]}"
+    end
+  end
+
+  class LazarPredictionInterval < NumericLazarPrediction
+    def name
+      "#{self[:name].capitalize} prediction interval"
+    end
+  end
+
+  class NominalSubstanceProperty < NominalFeature
+  end
+
+  class NumericSubstanceProperty < NumericFeature
+  end
+
+  class NanoParticleProperty < NumericSubstanceProperty
+    field :category, type: String
+    field :conditions, type: Hash
   end
 
   # Feature for SMARTS fragments
-  class Smarts < NominalFeature
+  class Smarts < Feature
     field :smarts, type: String 
     index "smarts" => 1
     # Create feature from SMARTS string
diff --git a/lib/import.rb b/lib/import.rb
index 0857717..cdf96e3 100644
--- a/lib/import.rb
+++ b/lib/import.rb
@@ -1,125 +1,21 @@
 module OpenTox
 
-  # Import data from external databases
-  module Import
-
-    class Enanomapper
-      include OpenTox
-
-      # Import from eNanoMapper
-      def self.import
-        # time critical step: JSON parsing (>99%), Oj brings only minor speed gains (~1%)
-        datasets = {}
-        bundles = JSON.parse(RestClientWrapper.get('https://data.enanomapper.net/bundle', {}, {accept: :json}))["dataset"]
-        bundles.each do |bundle|
-          datasets[bundle["URI"]] = Dataset.find_or_create_by(:source => bundle["URI"],:name => bundle["title"].strip)
-          $logger.debug bundle["title"].strip
-          nanoparticles = JSON.parse(RestClientWrapper.get(bundle["dataset"], {}, {accept: :json}))["dataEntry"]
-          nanoparticles.each_with_index do |np,n|
-            core_id = nil
-            coating_ids = []
-            np["composition"].each do |c|
-              uri = c["component"]["compound"]["URI"]
-              data = JSON.parse(RestClientWrapper.get("https://data.enanomapper.net/query/compound/url/all?search=#{uri}", {}, {accept: :json}))
-              source = data["dataEntry"][0]["compound"]["URI"]
-              smiles = data["dataEntry"][0]["values"]["https://data.enanomapper.net/feature/http%3A%2F%2Fwww.opentox.org%2Fapi%2F1.1%23SMILESDefault"]
-              names = []
-              names << data["dataEntry"][0]["values"]["https://data.enanomapper.net/feature/http%3A%2F%2Fwww.opentox.org%2Fapi%2F1.1%23ChemicalNameDefault"]
-              names << data["dataEntry"][0]["values"]["https://data.enanomapper.net/feature/http%3A%2F%2Fwww.opentox.org%2Fapi%2F1.1%23IUPACNameDefault"]
-              if smiles
-                compound = Compound.find_or_create_by(:smiles => smiles)
-                compound.name = names.first
-                compound.names = names.compact
-              else
-                compound = Compound.find_or_create_by(:name => names.first,:names => names.compact)
-              end
-              compound.source = source
-              compound.save
-              if c["relation"] == "HAS_CORE"
-                core_id = compound.id.to_s
-              elsif c["relation"] == "HAS_COATING"
-                coating_ids << compound.id.to_s
-              end
-            end if np["composition"]
-            nanoparticle = Nanoparticle.find_or_create_by(
-              :name => np["values"]["https://data.enanomapper.net/identifier/name"],
-              :source => np["compound"]["URI"],
-              :core_id => core_id,
-              :coating_ids => coating_ids
-            )
-            np["bundles"].keys.each do |bundle_uri|
-              nanoparticle.dataset_ids << datasets[bundle_uri].id
-            end
-
-            studies = JSON.parse(RestClientWrapper.get(File.join(np["compound"]["URI"],"study"), {}, {accept: :json}))["study"]
-            studies.each do |study|
-              dataset = datasets[np["bundles"].keys.first]
-              proteomics_features = {}
-              category = study["protocol"]["topcategory"]
-              source = study["protocol"]["category"]["term"]
-              study["effects"].each do |effect|
-
-                effect["result"]["textValue"] ?  klass = NominalFeature : klass = NumericFeature
-                effect["conditions"].delete_if { |k, v| v.nil? }
-
-                if study["protocol"]["category"]["title"].match(/Proteomics/) and effect["result"]["textValue"] and effect["result"]["textValue"].length > 50 # parse proteomics data
-
-                  JSON.parse(effect["result"]["textValue"]).each do |identifier, value| # time critical step
-                    proteomics_features[identifier] ||= NumericFeature.find_or_create_by(:name => identifier, :category => "Proteomics", :unit => "Spectral counts", :source => source,:measured => true)
-                    nanoparticle.parse_ambit_value proteomics_features[identifier], value, dataset
-                  end
-                else
-                  name = effect["endpoint"]
-                  unit = effect["result"]["unit"]
-                  warnings = []
-                  case name
-                  when "Log2 transformed" # use a sensible name
-                    name = "log2(Net cell association)"
-                    warnings = ["Original name was 'Log2 transformed'"]
-                    unit = "log2(mL/ug(Mg))"
-                  when "Total protein (BCA assay)"
-                    category = "P-CHEM"
-                    warnings = ["Category changed from TOX to P-CHEM"]
-                  end
-                  feature = klass.find_or_create_by(
-                    :name => name,
-                    :unit => unit,
-                    :category => category,
-                    :conditions => effect["conditions"],
-                    :source => study["protocol"]["category"]["term"],
-                    :measured => true,
-                    :warnings => warnings
-                  )
-                  nanoparticle.parse_ambit_value feature, effect["result"], dataset
-                end
-              end
-            end
-            nanoparticle.save
-            print "#{n}, "
-          end
-          puts
+  class Import
+
+    # Import datasets from the data folder, create and validate models 
+    # @return [Array<OpenTox::Model::Validation>] Validated models
+    def self.public_data
+      models = []
+      Dir[File.join(File.dirname(__FILE__),"..","data/*csv")].each do |f|
+        $logger.debug f
+        m = Model::Validation.from_csv_file f
+        $logger.debug "#{f} ID: #{m.id.to_s}"
+        m.crossvalidations.each do |cv|
+          $logger.debug cv.statistics
         end
-        datasets.each { |u,d| d.save }
+        models << m
       end
-
-=begin
-      def self.import_ld # defunct, AMBIT JSON_LD does not have substance entries
-        #get list of bundle URIs
-        bundles = JSON.parse(RestClientWrapper.get('https://data.enanomapper.net/bundle?media=application%2Fjson'))["dataset"]
-        datasets = []
-        bundles.each do |bundle|
-          uri = bundle["URI"]
-          study = JSON.parse(`curl -H 'Accept:application/ld+json' '#{uri}/substance'`)
-          study["@graph"].each do |i|
-            puts i.to_yaml if i.keys.include? "sio:has-value"
-          end
-        end
-        datasets.collect{|d| d.id}
-      end
-=end
-
+      models
     end
-
   end
-
 end
diff --git a/lib/lazar.rb b/lib/lazar.rb
index 32f0317..e77de9d 100644
--- a/lib/lazar.rb
+++ b/lib/lazar.rb
@@ -17,19 +17,22 @@ raise "Incorrect lazar environment variable LAZAR_ENV '#{ENV["LAZAR_ENV"]}', ple
 
 ENV["MONGOID_ENV"] = ENV["LAZAR_ENV"] 
 ENV["RACK_ENV"] = ENV["LAZAR_ENV"] # should set sinatra environment
+# CH: this interferes with /etc/hosts on my machine
 # search for a central mongo database in use
 # http://opentox.github.io/installation/2017/03/07/use-central-mongodb-in-docker-environment
-CENTRAL_MONGO_IP = `grep -oP '^\\d{1,3}\\.\\d{1,3}\\.\\d{1,3}\\.\\d{1,3}(?=.*mongodb)' /etc/hosts`.chomp
+# CENTRAL_MONGO_IP = `grep -oP '^\\d{1,3}\\.\\d{1,3}\\.\\d{1,3}\\.\\d{1,3}(?=.*mongodb)' /etc/hosts`.chomp
 Mongoid.load_configuration({
   :clients => {
     :default => {
       :database => ENV["LAZAR_ENV"],
-      :hosts => (CENTRAL_MONGO_IP.blank? ? ["localhost:27017"] : ["#{CENTRAL_MONGO_IP}:27017"]),
+      #:hosts => (CENTRAL_MONGO_IP.blank? ? ["localhost:27017"] : ["#{CENTRAL_MONGO_IP}:27017"]),
+      :hosts => ["localhost:27017"]
     }
   }
 })
 Mongoid.raise_not_found_error = false # return nil if no document is found
-$mongo = Mongo::Client.new("mongodb://#{(CENTRAL_MONGO_IP.blank? ? "127.0.0.1" : CENTRAL_MONGO_IP)}:27017/#{ENV['LAZAR_ENV']}")
+#$mongo = Mongo::Client.new("mongodb://#{(CENTRAL_MONGO_IP.blank? ? "127.0.0.1" : CENTRAL_MONGO_IP)}:27017/#{ENV['LAZAR_ENV']}")
+$mongo = Mongo::Client.new("mongodb://127.0.0.1:27017/#{ENV['LAZAR_ENV']}")
 $gridfs = $mongo.database.fs
 
 # Logger setup
@@ -68,13 +71,15 @@ suppressPackageStartupMessages({
 })
 "
 
+PUBCHEM_URI = "https://pubchem.ncbi.nlm.nih.gov/rest/pug/"
+CHEMBL_URI = "https://www.ebi.ac.uk/chembl/api/data/molecule/"
+
 # OpenTox classes and includes
-CLASSES = ["Feature","Substance","Dataset","LazarPrediction","CrossValidation","LeaveOneOutValidation","RepeatedCrossValidation","Experiment"]# Algorithm and Models are modules
+CLASSES = ["Feature","Substance","Dataset","CrossValidation","LeaveOneOutValidation","RepeatedCrossValidation"]# Algorithm and Models are modules
 
 [ # be aware of the require sequence as it affects class/method overwrites
   "overwrite.rb",
   "rest-client-wrapper.rb", 
-  "error.rb",
   "opentox.rb",
   "feature.rb",
   "physchem.rb",
@@ -94,6 +99,6 @@ CLASSES = ["Feature","Substance","Dataset","LazarPrediction","CrossValidation","
   "train-test-validation.rb",
   "leave-one-out-validation.rb",
   "crossvalidation.rb",
-  #"experiment.rb",
+  "download.rb",
   "import.rb",
 ].each{ |f| require_relative f }
diff --git a/lib/leave-one-out-validation.rb b/lib/leave-one-out-validation.rb
index c33c92b..7d73b89 100644
--- a/lib/leave-one-out-validation.rb
+++ b/lib/leave-one-out-validation.rb
@@ -9,25 +9,18 @@ module OpenTox
       # @param [OpenTox::Model::Lazar]
       # @return [OpenTox::Validation::LeaveOneOut]
       def self.create model
-        bad_request_error "Cannot create leave one out validation for models with supervised feature selection. Please use crossvalidation instead." if model.algorithms[:feature_selection]
+        raise ArgumentError, "Cannot create leave one out validation for models with supervised feature selection. Please use crossvalidation instead." if model.algorithms[:feature_selection]
         $logger.debug "#{model.name}: LOO validation started"
         t = Time.now
-        model.training_dataset.features.first.nominal? ? klass = ClassificationLeaveOneOut : klass = RegressionLeaveOneOut
+        model.training_dataset.features.collect{|f| f.class}.include?(NominalBioActivity) ? klass = ClassificationLeaveOneOut : klass = RegressionLeaveOneOut
         loo = klass.new :model_id => model.id
         predictions = model.predict model.training_dataset.substances
         predictions.each{|cid,p| p.delete(:neighbors)}
-        nr_unpredicted = 0
         predictions.each do |cid,prediction|
-          if prediction[:value]
-            prediction[:measurements] = model.training_dataset.values(cid, prediction[:prediction_feature_id])
-          else
-            nr_unpredicted += 1
-          end
+          prediction[:measurements] = model.training_dataset.values(cid, prediction[:prediction_feature_id]) if prediction[:value]
           predictions.delete(cid) unless prediction[:value] and prediction[:measurements]
         end
         predictions.select!{|cid,p| p[:value] and p[:measurements]}
-        loo.nr_instances = predictions.size
-        loo.nr_unpredicted = nr_unpredicted
         loo.predictions = predictions
         loo.statistics
         $logger.debug "#{model.name}, LOO validation:  #{Time.now-t} seconds"
@@ -40,25 +33,27 @@ module OpenTox
     class ClassificationLeaveOneOut < LeaveOneOut
       include ClassificationStatistics
       field :accept_values, type: Array
-      field :confusion_matrix, type: Array, default: []
-      field :weighted_confusion_matrix, type: Array, default: []
-      field :accuracy, type: Float
-      field :weighted_accuracy, type: Float
-      field :true_rate, type: Hash, default: {}
-      field :predictivity, type: Hash, default: {}
-      field :confidence_plot_id, type: BSON::ObjectId
+      field :confusion_matrix, type: Hash
+      field :weighted_confusion_matrix, type: Hash
+      field :accuracy, type: Hash
+      field :weighted_accuracy, type: Hash
+      field :true_rate, type: Hash
+      field :predictivity, type: Hash
+      field :nr_predictions, type: Hash
+      field :probability_plot_id, type: BSON::ObjectId
     end
     
     # Leave one out validation for regression models
     class RegressionLeaveOneOut  < LeaveOneOut
       include RegressionStatistics
-      field :rmse, type: Float, default: 0
-      field :mae, type: Float, default: 0
-      field :r_squared, type: Float
-      field :within_prediction_interval, type: Integer, default:0
-      field :out_of_prediction_interval, type: Integer, default:0
-      field :correlation_plot_id, type: BSON::ObjectId
+      field :rmse, type: Hash
+      field :mae, type: Hash
+      field :r_squared, type: Hash
+      field :within_prediction_interval, type: Hash
+      field :out_of_prediction_interval, type: Hash
+      field :nr_predictions, type: Hash
       field :warnings, type: Array
+      field :correlation_plot_id, type: BSON::ObjectId
     end
 
   end
diff --git a/lib/model.rb b/lib/model.rb
index dce53a9..d7b2df6 100644
--- a/lib/model.rb
+++ b/lib/model.rb
@@ -32,20 +32,20 @@ module OpenTox
       # @param [OpenTox::Feature, nil] prediction_feature
       #   By default the first feature of the training dataset will be predicted, specify a prediction_feature if you want to predict another feature
       # @param [Hash, nil] algorithms
-      #   Default algorithms will be used, if no algorithms parameter is provided. The algorithms hash has the following keys: :descriptors (specifies the descriptors to be used for similarity calculations and local QSAR models), :similarity (similarity algorithm and threshold), :feature_selection (feature selection algorithm), :prediction (local QSAR algorithm). Default parameters are used for unspecified keys. 
+      #   Default algorithms will be used, if no algorithms parameter is provided. The algorithms hash has the following keys: :descriptors (specifies the descriptors to be used for similarity calculations and local QSAR models), :similarity (similarity algorithm and thresholds for predictions with high and low confidence), :feature_selection (feature selection algorithm), :prediction (local QSAR algorithm). Default parameters are used for unspecified keys. 
       #
       # @return [OpenTox::Model::Lazar]
       def self.create prediction_feature:nil, training_dataset:, algorithms:{}
-        bad_request_error "Please provide a prediction_feature and/or a training_dataset." unless prediction_feature or training_dataset
-        prediction_feature = training_dataset.features.first unless prediction_feature
-        # TODO: prediction_feature without training_dataset: use all available data
+        raise ArgumentError, "Please provide a training_dataset and a optional prediction_feature." unless prediction_feature or training_dataset
+        prediction_feature ||= training_dataset.features.select{|f| f.is_a? NumericBioActivity or f.is_a? NominalBioActivity}.first unless prediction_feature
 
         # guess model type
-        prediction_feature.numeric? ?  model = LazarRegression.new : model = LazarClassification.new
+        prediction_feature.is_a?(NumericBioActivity) ? model = LazarRegression.new : model = LazarClassification.new
 
         model.prediction_feature_id = prediction_feature.id
         model.training_dataset_id = training_dataset.id
-        model.name = "#{prediction_feature.name} (#{training_dataset.name})" 
+        model.name = training_dataset.name
+        
         # git or gem versioning
         dir = File.dirname(__FILE__)
         path = File.expand_path("../", File.expand_path(dir))
@@ -62,7 +62,7 @@ module OpenTox
 
         # set defaults#
         substance_classes = training_dataset.substances.collect{|s| s.class.to_s}.uniq
-        bad_request_error "Cannot create models for mixed substance classes '#{substance_classes.join ', '}'." unless substance_classes.size == 1
+        raise ArgumentError, "Cannot create models for mixed substance classes '#{substance_classes.join ', '}'." unless substance_classes.size == 1
 
         if substance_classes.first == "OpenTox::Compound"
 
@@ -80,7 +80,7 @@ module OpenTox
             }
             model.algorithms[:similarity] = {
               :method => "Algorithm::Similarity.tanimoto",
-              :min => 0.1,
+              :min => [0.5,0.2],
             }
           elsif model.class == LazarRegression
             model.algorithms[:prediction] = {
@@ -88,7 +88,7 @@ module OpenTox
             }
             model.algorithms[:similarity] = {
               :method => "Algorithm::Similarity.tanimoto",
-              :min => 0.5,
+              :min => [0.5,0.2],
             }
           end
 
@@ -100,7 +100,7 @@ module OpenTox
             },
             :similarity => {
               :method => "Algorithm::Similarity.weighted_cosine",
-              :min => 0.5,
+              :min => [0.5,0.2],
             },
             :prediction => {
               :method => "Algorithm::Caret.rf",
@@ -110,7 +110,7 @@ module OpenTox
             },
           }
         else
-          bad_request_error "Cannot create models for #{substance_classes.first}."
+          raise ArgumentError, "Cannot create models for #{substance_classes.first}."
         end
         
         # overwrite defaults with explicit parameters
@@ -175,7 +175,7 @@ module OpenTox
           model.descriptor_ids = feature_ids & property_ids
           model.independent_variables = model.descriptor_ids.collect{|i| properties.collect{|p| p[i] ? p[i].median : nil}}
         else
-          bad_request_error "Descriptor method '#{descriptor_method}' not implemented."
+          raise ArgumentError, "Descriptor method '#{descriptor_method}' not implemented."
         end
         
         if model.algorithms[:feature_selection] and model.algorithms[:feature_selection][:method]
@@ -197,7 +197,7 @@ module OpenTox
       # Predict a substance (compound or nanoparticle)
       # @param [OpenTox::Substance]
       # @return [Hash]
-      def predict_substance substance, threshold = self.algorithms[:similarity][:min]
+      def predict_substance substance, threshold = self.algorithms[:similarity][:min].first, prediction = nil
         
         @independent_variables = Marshal.load $gridfs.find_one(_id: self.independent_variables_id).data
         case algorithms[:similarity][:method]
@@ -224,11 +224,11 @@ module OpenTox
             end
           end
         else
-          bad_request_error "Unknown descriptor type '#{descriptors}' for similarity method '#{similarity[:method]}'."
+          raise ArgumentError, "Unknown descriptor type '#{descriptors}' for similarity method '#{similarity[:method]}'."
         end
         
-        prediction = {:warnings => [], :measurements => []}
-        prediction[:warnings] << "Similarity threshold #{threshold} < #{algorithms[:similarity][:min]}, prediction may be out of applicability domain." if threshold < algorithms[:similarity][:min]
+        prediction ||= {:warnings => [], :measurements => []}
+        prediction[:warnings] << "Similarity threshold #{threshold} < #{algorithms[:similarity][:min].first}, prediction may be out of applicability domain." if threshold < algorithms[:similarity][:min].first
         neighbor_ids = []
         neighbor_similarities = []
         neighbor_dependent_variables = []
@@ -238,7 +238,7 @@ module OpenTox
         substance_ids.each_with_index do |s,i|
           # handle query substance
           if substance.id.to_s == s
-            prediction[:measurements] << dependent_variables[i]
+            prediction[:measurements] << dependent_variables[i] unless threshold < algorithms[:similarity][:min].first # add measurements only once at first pass
             prediction[:info] = "Substance '#{substance.name}, id:#{substance.id}' has been excluded from neighbors, because it is identical with the query substance."
           else
             if fingerprints?
@@ -264,25 +264,37 @@ module OpenTox
         
         if neighbor_similarities.empty?
           prediction[:value] = nil
-          prediction[:warnings] << "Could not find similar substances with experimental data in the training dataset."
+          prediction[:warnings] << "Could not find similar substances for threshold #{threshold} with experimental data in the training dataset."
+          if threshold == algorithms[:similarity][:min].last
+            prediction[:confidence] = "Out of applicability domain: Could not find similar substances with experimental data in the training dataset (Threshold: #{algorithms[:similarity][:min].last})."
+            return prediction
+          end
         elsif neighbor_similarities.size == 1
           prediction[:value] = nil
-          prediction[:warnings] << "Cannot create prediction: Only one similar compound in the training set."
-          prediction[:neighbors] = [{:id => neighbor_ids.first, :similarity => neighbor_similarities.first}]
+          prediction[:warnings] << "Cannot create prediction: Only one similar compound for threshold #{threshold} in the training set (Threshold: #{algorithms[:similarity][:min].last})."
+          prediction[:neighbors] = [{:id => neighbor_ids.first, :measurement => neighbor_dependent_variables[0], :similarity => neighbor_similarities.first}]
+          if threshold == algorithms[:similarity][:min].last
+            prediction[:confidence] = "Out of applicability domain: Only one similar compound in the training set."
+            return prediction
+          end
         else
           query_descriptors.collect!{|d| d ? 1 : 0} if algorithms[:feature_selection] and algorithms[:descriptors][:method] == "fingerprint"
           # call prediction algorithm
           result = Algorithm.run algorithms[:prediction][:method], dependent_variables:neighbor_dependent_variables,independent_variables:neighbor_independent_variables ,weights:neighbor_similarities, query_variables:query_descriptors
           prediction.merge! result
           prediction[:neighbors] = neighbor_ids.collect_with_index{|id,i| {:id => id, :measurement => neighbor_dependent_variables[i], :similarity => neighbor_similarities[i]}}
-          #if neighbor_similarities.max < algorithms[:similarity][:warn_min]
-            #prediction[:warnings] << "Closest neighbor has similarity < #{algorithms[:similarity][:warn_min]}. Prediction may be out of applicability domain."
-          #end
         end
-        if prediction[:warnings].empty? or threshold < algorithms[:similarity][:min] or threshold <= 0.2
-          prediction
-        else # try again with a lower threshold
-          predict_substance substance, 0.2
+        if threshold == algorithms[:similarity][:min].first
+          if prediction[:warnings].empty? 
+            prediction[:confidence] = "Similar to bioassay results"
+            return prediction
+          else # try again with a lower threshold
+            prediction[:warnings] << "Lowering similarity threshold to #{algorithms[:similarity][:min].last}."
+            predict_substance substance, algorithms[:similarity][:min].last, prediction
+          end
+        elsif threshold < algorithms[:similarity][:min].first
+          prediction[:confidence] = "Lower than bioassay results"
+          return prediction
         end
       end
 
@@ -302,13 +314,18 @@ module OpenTox
         elsif object.is_a? Dataset
           substances = object.substances
         else 
-          bad_request_error "Please provide a OpenTox::Compound an Array of OpenTox::Substances or an OpenTox::Dataset as parameter."
+          raise ArgumentError, "Please provide a OpenTox::Compound an Array of OpenTox::Substances or an OpenTox::Dataset as parameter."
         end
 
         # make predictions
         predictions = {}
         substances.each do |c|
           predictions[c.id.to_s] = predict_substance c
+          if prediction_feature.is_a? NominalBioActivity and predictions[c.id.to_s][:value]
+            prediction_feature.accept_values.each do |v|
+              predictions[c.id.to_s][:probabilities][v] ||= 0.0 # use 0 instead of empty probabilities (happens if all neighbors have the same activity)
+            end
+          end
           predictions[c.id.to_s][:prediction_feature_id] = prediction_feature_id 
         end
 
@@ -320,17 +337,35 @@ module OpenTox
         elsif object.is_a? Array
           return predictions
         elsif object.is_a? Dataset
-          # prepare prediction dataset
-          measurement_feature = Feature.find prediction_feature_id
-
-          prediction_feature = NumericFeature.find_or_create_by( "name" => measurement_feature.name + " (Prediction)" )
-          prediction_dataset = LazarPrediction.create(
-            :name => "Lazar prediction for #{prediction_feature.name}",
-            :creator =>  __FILE__,
-            :prediction_feature_id => prediction_feature.id,
-            :predictions => predictions
-          )
-          return prediction_dataset
+          d = object.copy
+          #warning_feature = Warnings.find_or_create_by(:dataset_id => d.id)
+          confidence_feature = Confidence.find_or_create_by(:dataset_id => d.id)
+          if prediction_feature.is_a? NominalBioActivity
+            f = NominalLazarPrediction.find_or_create_by(:name => prediction_feature.name, :accept_values => prediction_feature.accept_values, :model_id => self.id, :training_feature_id => prediction_feature.id)
+            probability_features = {}
+            prediction_feature.accept_values.each do |v|
+              probability_features[v] = LazarPredictionProbability.find_or_create_by(:name => v, :model_id => self.id, :training_feature_id => prediction_feature.id)
+            end
+          elsif prediction_feature.is_a? NumericBioActivity
+            f = NumericLazarPrediction.find_or_create_by(:name => prediction_feature.name, :unit => prediction_feature.unit, :model_id => self.id, :training_feature_id => prediction_feature.id)
+            prediction_interval = []
+            ["lower","upper"].each do |v|
+              prediction_interval << LazarPredictionInterval.find_or_create_by(:name => v, :model_id => self.id, :training_feature_id => prediction_feature.id)
+            end
+          end
+
+          # add predictions to dataset
+          predictions.each do |substance_id,p|
+            substance_id = BSON::ObjectId.from_string(substance_id)
+            d.add substance_id,confidence_feature,p[:confidence]
+            unless p[:value].nil?
+              d.add substance_id,f,p[:value]
+              p[:probabilities].each {|name,p| d.add substance_id,probability_features[name],p} if p[:probabilities]
+              p[:prediction_interval].each_with_index {|v,i| d.add substance_id, prediction_interval[i], v } if p[:prediction_interval]
+            end
+          end
+          d.save
+          return d
         end
 
       end
@@ -402,6 +437,7 @@ module OpenTox
       field :species, type: String
       field :source, type: String
       field :unit, type: String
+      field :warnings, type: Array
       field :model_id, type: BSON::ObjectId
       field :repeated_crossvalidation_id, type: BSON::ObjectId
 
@@ -461,11 +497,11 @@ module OpenTox
       end
 
       # Create and validate a lazar model from a csv file with training data and a json file with metadata
-      # @param [File] CSV file with two columns. The first line should contain either SMILES or InChI (first column) and the endpoint (second column). The first column should contain either the SMILES or InChI of the training compounds, the second column the training compounds toxic activities (qualitative or quantitative). Use -log10 transformed values for regression datasets. Add metadata to a JSON file with the same basename containing the fields "species", "endpoint", "source" and "unit" (regression only). You can find example training data at https://github.com/opentox/lazar-public-data.
-      # @return [OpenTox::Model::Validation] lazar model with three independent 10-fold crossvalidations
+      # @param [File] CSV file with two or three columns. The first column is optional and may contain an arbitrary substance ID. The next column should contain either SMILES or InChIs of the training compounds, followed by toxic activities (qualitative or quantitative) in the last column. Use -log10 transformed values for regression datasets. The first line should contain "ID" (optional), either SMILES or InChI and the endpoint name (last column). Add metadata to a JSON file with the same basename containing the fields "species", "endpoint", "source", "qmrf" (optional) and "unit" (regression only). You can find example training data in the data folder of lazar.
+      # @return [OpenTox::Model::Validation] lazar model with five independent 10-fold crossvalidations
       def self.from_csv_file file
         metadata_file = file.sub(/csv$/,"json")
-        bad_request_error "No metadata file #{metadata_file}" unless File.exist? metadata_file
+        raise ArgumentError, "No metadata file #{metadata_file}" unless File.exist? metadata_file
         model_validation = self.new JSON.parse(File.read(metadata_file))
         training_dataset = Dataset.from_csv_file file
         model = Lazar.create training_dataset: training_dataset
@@ -477,6 +513,7 @@ module OpenTox
 
       # Create and validate a nano-lazar model, import data from eNanoMapper if necessary
       #   nano-lazar methods are described in detail in https://github.com/enanomapper/nano-lazar-paper/blob/master/nano-lazar.pdf
+      #   *eNanoMapper import is currently broken, because APIs and data formats are constantly changing and we have no resources to track this changes permanently!*
       # @param [OpenTox::Dataset, nil] training_dataset
       # @param [OpenTox::Feature, nil] prediction_feature
       # @param [Hash, nil] algorithms
@@ -488,7 +525,7 @@ module OpenTox
         unless training_dataset # try to import 
           Import::Enanomapper.import
           training_dataset = Dataset.where(name: "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles").first
-          bad_request_error "Cannot import 'Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles' dataset" unless training_dataset
+          raise ArgumentError, "Cannot import 'Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles' dataset" unless training_dataset
         end
         prediction_feature ||= Feature.where(name: "log2(Net cell association)", category: "TOX").first
 
diff --git a/lib/opentox.rb b/lib/opentox.rb
index 5c300cf..fb2a579 100644
--- a/lib/opentox.rb
+++ b/lib/opentox.rb
@@ -11,13 +11,6 @@ module OpenTox
       include Mongoid::Timestamps
       store_in collection: klass.downcase.pluralize
       field :name,  type: String
-      field :source,  type: String
-      field :warnings, type: Array, default: []
-
-      def warn warning
-        $logger.warn warning
-        warnings << warning
-      end
     end
     OpenTox.const_set klass,c
   end
diff --git a/lib/overwrite.rb b/lib/overwrite.rb
index 0dd1c8a..d482902 100644
--- a/lib/overwrite.rb
+++ b/lib/overwrite.rb
@@ -84,7 +84,7 @@ class String
   def to_boolean
     return true if self == true || self =~ (/(true|t|yes|y|1)$/i)
     return false if self == false || self.nil? || self =~ (/(false|f|no|n|0)$/i)
-    bad_request_error "invalid value for Boolean: \"#{self}\""
+    raise ArgumentError, "invalid value for Boolean: \"#{self}\""
   end
 
 end
diff --git a/lib/physchem.rb b/lib/physchem.rb
index 07df867..2af043b 100644
--- a/lib/physchem.rb
+++ b/lib/physchem.rb
@@ -1,7 +1,7 @@
 module OpenTox
 
   # Feature for physico-chemical descriptors
-  class PhysChem < NumericFeature
+  class PhysChem < NumericSubstanceProperty
 
     field :library, type: String
     field :descriptor, type: String
@@ -45,7 +45,7 @@ module OpenTox
     def self.descriptors desc=DESCRIPTORS
       desc.collect do |name,description|
         lib,desc = name.split('.',2)
-        self.find_or_create_by(:name => name, :library => lib, :descriptor => desc, :description => description, :measured => false, :calculated => true)
+        self.find_or_create_by(:name => name, :library => lib, :descriptor => desc, :description => description)
       end
     end
 
@@ -59,11 +59,11 @@ module OpenTox
           CDK_DESCRIPTIONS.select{|d| desc == d[:java_class].split('.').last.sub('Descriptor','') }.first[:names].each do |n|
             dname = "#{name}.#{n}"
             description = DESCRIPTORS[dname]
-            udesc << self.find_or_create_by(:name => dname, :library => lib, :descriptor => desc, :description => description, :measured => false, :calculated => true)
+            udesc << self.find_or_create_by(:name => dname, :library => lib, :descriptor => desc, :description => description)
           end
         else
           description = DESCRIPTORS[name]
-          udesc << self.find_or_create_by(:name => name, :library => lib, :descriptor => desc, :description => description, :measured => false, :calculated => true)
+          udesc << self.find_or_create_by(:name => name, :library => lib, :descriptor => desc, :description => description)
         end
       end
       udesc
diff --git a/lib/regression.rb b/lib/regression.rb
index 25c0732..fd2855f 100644
--- a/lib/regression.rb
+++ b/lib/regression.rb
@@ -17,7 +17,7 @@ module OpenTox
           sim_sum += weights[i]
         end if dependent_variables
         sim_sum == 0 ? prediction = nil : prediction = weighted_sum/sim_sum
-        {:value => prediction, :warnings => ["Weighted average prediction, no prediction interval available."]}
+        {:value => prediction}
       end
 
     end
diff --git a/lib/rest-client-wrapper.rb b/lib/rest-client-wrapper.rb
index c9fd40f..db23e66 100644
--- a/lib/rest-client-wrapper.rb
+++ b/lib/rest-client-wrapper.rb
@@ -28,14 +28,14 @@ module OpenTox
 
         uri = Addressable::URI.encode(uri)
         # check input
-        bad_request_error "Headers are not a hash: #{headers.inspect} for #{uri}." unless headers==nil or headers.is_a?(Hash) 
+        raise ArgumentError, "Headers are not a hash: #{headers.inspect} for #{uri}." unless headers==nil or headers.is_a?(Hash) 
         headers[:subjectid] ||= @@subjectid
-        bad_request_error "Invalid URI: '#{uri}'" unless URI.valid? uri
+        raise ArgumentError, "Invalid URI: '#{uri}'" unless URI.valid? uri
         # make sure that no header parameters are set in the payload
         [:accept,:content_type,:subjectid].each do |header|
           if defined? $aa || URI(uri).host == URI($aa[:uri]).host
           else
-            bad_request_error "#{header} should be submitted in the headers of URI: #{uri}" if payload and payload.is_a?(Hash) and payload[header]
+            raise ArgumentError, "#{header} should be submitted in the headers of URI: #{uri}" if payload and payload.is_a?(Hash) and payload[header]
           end
         end
       
@@ -56,6 +56,7 @@ module OpenTox
         @response = @request.execute do |response, request, result|
           if [301, 302, 307].include? response.code and request.method == :get
             response.follow_redirection(request, result)
+=begin
           elsif response.code >= 400 and !URI.task?(uri)
             error = known_errors.collect{|e| e if e[:code] == response.code}.compact.first
             begin # errors are returned as error reports in json, try to parse
@@ -68,6 +69,7 @@ module OpenTox
               cause = nil
             end
             Object.method(error[:method]).call "#{msg}, #{uri}, #{cause}" # call error method
+=end
           else
             response
           end
@@ -75,6 +77,7 @@ module OpenTox
       end
     end
 
+=begin
     #@return [Array] of hashes with error code, method and class
     def self.known_errors
       errors = []
@@ -88,6 +91,7 @@ module OpenTox
       end
       errors
     end
+=end
 
   end
 end
diff --git a/lib/substance.rb b/lib/substance.rb
index ef49659..5c486d8 100644
--- a/lib/substance.rb
+++ b/lib/substance.rb
@@ -3,7 +3,6 @@ module OpenTox
   # Base class for substances (e.g. compunds, nanoparticles)
   class Substance
     field :properties, type: Hash, default: {}
-    field :dataset_ids, type: Array, default: []
   end
 
 end
diff --git a/lib/train-test-validation.rb b/lib/train-test-validation.rb
index 9a5532d..d034cd1 100644
--- a/lib/train-test-validation.rb
+++ b/lib/train-test-validation.rb
@@ -18,22 +18,15 @@ module OpenTox
         validation_model = model.class.create prediction_feature: model.prediction_feature, training_dataset: training_set, algorithms: model.algorithms
         validation_model.save
         predictions = validation_model.predict test_set.substances
-        nr_unpredicted = 0
         predictions.each do |cid,prediction|
-          if prediction[:value]
-            prediction[:measurements] = test_set.values(cid, prediction[:prediction_feature_id])
-          else
-            nr_unpredicted += 1
-          end
+          prediction[:measurements] = test_set.values(cid, prediction[:prediction_feature_id]) if prediction[:value]
         end
         predictions.select!{|cid,p| p[:value] and p[:measurements]}
-        # hack to avoid mongos file size limit error on large datasets
-        #predictions.each{|cid,p| p[:neighbors] = []} if model.training_dataset.name.match(/mutagenicity/i)
+        # remove neighbors to avoid mongos file size limit error on large datasets
+        predictions.each{|cid,p| p.delete(:neighbors)} #if model.training_dataset.name.match(/mutagenicity/i)
         validation = self.new(
           :model_id => validation_model.id,
           :test_dataset_id => test_set.id,
-          :nr_instances => test_set.substances.size,
-          :nr_unpredicted => nr_unpredicted,
           :predictions => predictions
         )
         validation.save
diff --git a/lib/validation-statistics.rb b/lib/validation-statistics.rb
index 69e7992..5fd9985 100644
--- a/lib/validation-statistics.rb
+++ b/lib/validation-statistics.rb
@@ -7,62 +7,66 @@ module OpenTox
       # @return [Hash]
       def statistics 
         self.accept_values = model.prediction_feature.accept_values
-        self.confusion_matrix = Array.new(accept_values.size){Array.new(accept_values.size,0)}
-        self.weighted_confusion_matrix = Array.new(accept_values.size){Array.new(accept_values.size,0)}
-        nr_instances = 0
+        self.confusion_matrix = {:all => Array.new(accept_values.size){Array.new(accept_values.size,0)}, :confidence_high => Array.new(accept_values.size){Array.new(accept_values.size,0)}, :confidence_low => Array.new(accept_values.size){Array.new(accept_values.size,0)}}
+        self.nr_predictions = {:all => 0,:confidence_high => 0,:confidence_low => 0}
         predictions.each do |cid,pred|
-          # TODO
-          # use predictions without probabilities (single neighbor)??
-          # use measured majority class??
+          # TODO: use measured majority class or all measurements??
           if pred[:measurements].uniq.size == 1 and pred[:probabilities]
             m = pred[:measurements].first
             if pred[:value] == m
-              if pred[:value] == accept_values[0]
-                confusion_matrix[0][0] += 1
-                weighted_confusion_matrix[0][0] += pred[:probabilities][pred[:value]]
-                nr_instances += 1
-              elsif pred[:value] == accept_values[1]
-                confusion_matrix[1][1] += 1
-                weighted_confusion_matrix[1][1] += pred[:probabilities][pred[:value]]
-                nr_instances += 1
+              accept_values.each_with_index do |v,i|
+                if pred[:value] == v
+                  confusion_matrix[:all][i][i] += 1
+                  self.nr_predictions[:all] += 1
+                  if pred[:confidence].match(/Similar/i)
+                    confusion_matrix[:confidence_high][i][i] += 1
+                    self.nr_predictions[:confidence_high] += 1
+                  elsif pred[:confidence].match(/Low/i)
+                    confusion_matrix[:confidence_low][i][i] += 1
+                    self.nr_predictions[:confidence_low] += 1
+                  end
+                end
               end
             elsif pred[:value] != m
-              if pred[:value] == accept_values[0]
-                confusion_matrix[0][1] += 1
-                weighted_confusion_matrix[0][1] += pred[:probabilities][pred[:value]]
-                nr_instances += 1
-              elsif pred[:value] == accept_values[1]
-                confusion_matrix[1][0] += 1
-                weighted_confusion_matrix[1][0] += pred[:probabilities][pred[:value]]
-                nr_instances += 1
+              accept_values.each_with_index do |v,i|
+                if pred[:value] == v
+                  confusion_matrix[:all][i][(i+1)%2] += 1
+                  self.nr_predictions[:all] += 1
+                  if pred[:confidence].match(/Similar/i)
+                    confusion_matrix[:confidence_high][i][(i+1)%2] += 1
+                    self.nr_predictions[:confidence_high] += 1
+                  elsif pred[:confidence].match(/Low/i)
+                    confusion_matrix[:confidence_low][i][(i+1)%2] += 1
+                    self.nr_predictions[:confidence_low] += 1
+                  end
+                end
               end
             end
           end
         end
-        self.true_rate = {}
-        self.predictivity = {}
+
+        self.true_rate = {:all => {}, :confidence_high => {}, :confidence_low => {}}
+        self.predictivity = {:all => {}, :confidence_high => {}, :confidence_low => {}}
         accept_values.each_with_index do |v,i|
-          self.true_rate[v] = confusion_matrix[i][i]/confusion_matrix[i].reduce(:+).to_f
-          self.predictivity[v] = confusion_matrix[i][i]/confusion_matrix.collect{|n| n[i]}.reduce(:+).to_f
-        end
-        confidence_sum = 0
-        weighted_confusion_matrix.each do |r|
-          r.each do |c|
-            confidence_sum += c
+          [:all,:confidence_high,:confidence_low].each do |a|
+            self.true_rate[a][v] = confusion_matrix[a][i][i]/confusion_matrix[a][i].reduce(:+).to_f
+            self.predictivity[a][v] = confusion_matrix[a][i][i]/confusion_matrix[a].collect{|n| n[i]}.reduce(:+).to_f
           end
         end
-        self.accuracy = (confusion_matrix[0][0]+confusion_matrix[1][1])/nr_instances.to_f
-        self.weighted_accuracy = (weighted_confusion_matrix[0][0]+weighted_confusion_matrix[1][1])/confidence_sum.to_f
+        self.accuracy = {}
+        [:all,:confidence_high,:confidence_low].each do |a|
+          self.accuracy[a] = (confusion_matrix[a][0][0]+confusion_matrix[a][1][1])/nr_predictions[a].to_f
+        end
         $logger.debug "Accuracy #{accuracy}"
+        $logger.debug "Nr Predictions #{nr_predictions}"
         save
         {
           :accept_values => accept_values,
           :confusion_matrix => confusion_matrix,
-          :weighted_confusion_matrix => weighted_confusion_matrix,
           :accuracy => accuracy,
-          :weighted_accuracy => weighted_accuracy,
           :true_rate => self.true_rate,
           :predictivity => self.predictivity,
+          :nr_predictions => nr_predictions,
         }
       end
 
@@ -97,7 +101,7 @@ module OpenTox
           R.assign "probability", probabilities
           R.eval "image = qplot(probability,accuracy)+ylab('Accumulated accuracy')+xlab('Prediction probability')+ylim(c(0,1))+scale_x_reverse()+geom_line()"
           R.eval "ggsave(file='#{tmpfile}', plot=image)"
-          file = Mongo::Grid::File.new(File.read(tmpfile), :filename => "#{self.id.to_s}_probability_plot.svg")
+          file = Mongo::Grid::File.new(File.read(tmpfile), :filename => "#{self.id.to_s}_probability_plot.#{format}")
           plot_id = $gridfs.insert_one(file)
           update(:probability_plot_id => plot_id)
         #end
@@ -108,29 +112,27 @@ module OpenTox
     # Statistical evaluation of regression validations
     module RegressionStatistics
 
+      attr_accessor :x, :y
+
       # Get statistics
       # @return [Hash]
       def statistics
         self.warnings = []
-        self.rmse = 0
-        self.mae = 0
-        self.within_prediction_interval = 0
-        self.out_of_prediction_interval = 0
-        x = []
-        y = []
+        self.rmse = {:all =>0,:confidence_high => 0,:confidence_low => 0}
+        self.r_squared  = {:all =>0,:confidence_high => 0,:confidence_low => 0}
+        self.mae = {:all =>0,:confidence_high => 0,:confidence_low => 0}
+        self.within_prediction_interval = {:all =>0,:confidence_high => 0,:confidence_low => 0}
+        self.out_of_prediction_interval = {:all =>0,:confidence_high => 0,:confidence_low => 0}
+        @x = {:all => [],:confidence_high => [],:confidence_low => []}
+        @y = {:all => [],:confidence_high => [],:confidence_low => []}
+        self.nr_predictions = {:all =>0,:confidence_high => 0,:confidence_low => 0}
         predictions.each do |cid,pred|
-          if pred[:value] and pred[:measurements] 
-            x << pred[:measurements].median
-            y << pred[:value]
-            error = pred[:value]-pred[:measurements].median
-            self.rmse += error**2
-            self.mae += error.abs
-            if pred[:prediction_interval]
-              if pred[:measurements].median >= pred[:prediction_interval][0] and pred[:measurements].median <= pred[:prediction_interval][1]
-                self.within_prediction_interval += 1
-              else
-                self.out_of_prediction_interval += 1
-              end
+          !if pred[:value] and pred[:measurements] and !pred[:measurements].empty?
+            insert_prediction pred, :all
+            if pred[:confidence].match(/Similar/i)
+              insert_prediction pred, :confidence_high
+            elsif pred[:confidence].match(/Low/i)
+              insert_prediction pred, :confidence_low
             end
           else
             trd_id = model.training_dataset_id
@@ -139,39 +141,49 @@ module OpenTox
             $logger.debug "No training activities for #{smiles} in training dataset #{trd_id}."
           end
         end
-        R.assign "measurement", x
-        R.assign "prediction", y
-        R.eval "r <- cor(measurement,prediction,use='pairwise')"
-        self.r_squared = R.eval("r").to_ruby**2
-        self.mae = self.mae/predictions.size
-        self.rmse = Math.sqrt(self.rmse/predictions.size)
+        [:all,:confidence_high,:confidence_low].each do |a|
+          if @x[a].size > 2
+            R.assign "measurement", @x[a]
+            R.assign "prediction", @y[a]
+            R.eval "r <- cor(measurement,prediction,use='pairwise')"
+            self.r_squared[a] = R.eval("r").to_ruby**2
+          else
+            self.r_squared[a] = 0
+          end
+          if self.nr_predictions[a] > 0
+            self.mae[a] = self.mae[a]/self.nr_predictions[a]
+            self.rmse[a] = Math.sqrt(self.rmse[a]/self.nr_predictions[a])
+          else
+            self.mae[a] = nil
+            self.rmse[a] = nil
+          end
+        end
         $logger.debug "R^2 #{r_squared}"
         $logger.debug "RMSE #{rmse}"
         $logger.debug "MAE #{mae}"
-        $logger.debug "#{percent_within_prediction_interval.round(2)}% of measurements within prediction interval"
-        $logger.debug "#{warnings}"
+        $logger.debug "Nr predictions #{nr_predictions}"
+        $logger.debug "#{within_prediction_interval} measurements within prediction interval"
         save
         {
           :mae => mae,
           :rmse => rmse,
           :r_squared => r_squared,
-          :within_prediction_interval => within_prediction_interval,
+          :within_prediction_interval => self.within_prediction_interval,
           :out_of_prediction_interval => out_of_prediction_interval,
+          :nr_predictions => nr_predictions,
         }
       end
 
-      # Get percentage of measurements within the prediction interval
-      # @return [Float]
-      def percent_within_prediction_interval
-        100*within_prediction_interval.to_f/(within_prediction_interval+out_of_prediction_interval)
-      end
-
       # Plot predicted vs measured values
       # @param [String,nil] format
       # @return [Blob]
       def correlation_plot format: "png"
-        unless correlation_plot_id
-          tmpfile = "/tmp/#{id.to_s}_correlation.#{format}"
+        #unless correlation_plot_id
+          #tmpfile = "/tmp/#{id.to_s}_correlation.#{format}"
+          tmpdir = "/tmp"
+          #p tmpdir
+          FileUtils.mkdir_p tmpdir
+          tmpfile = File.join(tmpdir,"#{id.to_s}_correlation.#{format}")
           x = []
           y = []
           feature = Feature.find(predictions.first.last["prediction_feature_id"])
@@ -187,7 +199,7 @@ module OpenTox
             title = "log2(Net cell association [mL/ug(Mg)])"
           else
             title = feature.name
-            title += " [#{feature.unit}]" if feature.unit and !feature.unit.blank?
+            title += "-log10(#{feature.unit})" if feature.unit and !feature.unit.blank?
           end
           R.eval "image = qplot(prediction,measurement,main='#{title}',xlab='Prediction',ylab='Measurement',asp=1,xlim=range, ylim=range)"
           R.eval "image = image + geom_abline(intercept=0, slope=1)"
@@ -195,7 +207,7 @@ module OpenTox
           file = Mongo::Grid::File.new(File.read(tmpfile), :filename => "#{id.to_s}_correlation_plot.#{format}")
           plot_id = $gridfs.insert_one(file)
           update(:correlation_plot_id => plot_id)
-        end
+        #end
         $gridfs.find_one(_id: correlation_plot_id).data
       end
 
@@ -215,6 +227,24 @@ module OpenTox
         end
         worst_predictions.sort_by{|sid,p| p["distance_prediction_interval"] }.to_h
       end
+
+      private
+
+      def insert_prediction prediction, type
+        self.nr_predictions[type] +=1
+        @x[type] << prediction[:measurements].median
+        @y[type] << prediction[:value]
+        error = prediction[:value]-prediction[:measurements].median
+        self.rmse[type] += error**2
+        self.mae[type] += error.abs
+        if prediction[:prediction_interval]
+          if prediction[:measurements].median >= prediction[:prediction_interval][0] and prediction[:measurements].median <= prediction[:prediction_interval][1]
+            self.within_prediction_interval[type] += 1
+          else
+            self.out_of_prediction_interval[type] += 1
+          end
+        end
+      end
     end
   end
 end
diff --git a/lib/validation.rb b/lib/validation.rb
index c9954b6..9402361 100644
--- a/lib/validation.rb
+++ b/lib/validation.rb
@@ -10,8 +10,6 @@ module OpenTox
       store_in collection: "validations"
       field :name, type: String
       field :model_id, type: BSON::ObjectId
-      field :nr_instances, type: Integer, default: 0
-      field :nr_unpredicted, type: Integer, default: 0
       field :predictions, type: Hash, default: {}
       field :finished_at, type: Time 
 
diff --git a/test/classification-model.rb b/test/classification-model.rb
new file mode 100644
index 0000000..c41b211
--- /dev/null
+++ b/test/classification-model.rb
@@ -0,0 +1,138 @@
+require_relative "setup.rb"
+
+class ClassificationModelTest < MiniTest::Test
+
+  def test_classification_default
+    algorithms = {
+      :descriptors => {
+        :method => "fingerprint",
+        :type => "MP2D"
+      },
+      :similarity => {
+        :method => "Algorithm::Similarity.tanimoto",
+        :min => [0.5,0.2]
+      },
+      :prediction => {
+        :method => "Algorithm::Classification.weighted_majority_vote",
+      },
+      :feature_selection => nil,
+    }
+    training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"hamster_carcinogenicity.csv")
+    model = Model::Lazar.create  training_dataset: training_dataset
+    assert_kind_of Model::LazarClassification, model
+    assert_equal algorithms, model.algorithms
+    [ {
+      :compound => OpenTox::Compound.from_smiles("OCC(CN(CC(O)C)N=O)O"),
+      :prediction => "false",
+    },{
+      :compound => OpenTox::Compound.from_smiles("O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-]"),
+      :prediction => "true",
+    } ].each do |example|
+      prediction = model.predict example[:compound]
+      assert_equal example[:prediction], prediction[:value]
+    end
+  end
+
+  def test_export_import
+    training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"hamster_carcinogenicity.csv")
+    export = Model::Lazar.create  training_dataset: training_dataset
+    File.open("tmp.csv","w+"){|f| f.puts export.to_json }
+    import = Model::LazarClassification.new JSON.parse(File.read "tmp.csv")
+    assert_kind_of Model::LazarClassification, import
+    import.algorithms.each{|k,v| v.transform_keys!(&:to_sym) if v.is_a? Hash}
+    import.algorithms.transform_keys!(&:to_sym)
+    assert_equal export.algorithms, import.algorithms
+    [ {
+      :compound => OpenTox::Compound.from_smiles("OCC(CN(CC(O)C)N=O)O"),
+      :prediction => "false",
+    },{
+      :compound => OpenTox::Compound.from_smiles("O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-]"),
+      :prediction => "true",
+    } ].each do |example|
+      prediction = import.predict example[:compound]
+      assert_equal example[:prediction], prediction[:value]
+    end
+  end
+ 
+  def test_classification_parameters
+    algorithms = {
+      :descriptors => {
+        :method => "fingerprint",
+        :type => "MACCS"
+      },
+      :similarity => {
+        :min => [0.4,0.1]
+      },
+    }
+    training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"hamster_carcinogenicity.csv")
+    model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms
+    assert_kind_of Model::LazarClassification, model
+    assert_equal "Algorithm::Classification.weighted_majority_vote", model.algorithms[:prediction][:method]
+    assert_equal "Algorithm::Similarity.tanimoto", model.algorithms[:similarity][:method]
+    assert_equal algorithms[:similarity][:min], model.algorithms[:similarity][:min]
+    substance = training_dataset.substances[10]
+    prediction = model.predict substance
+    assert_equal "false", prediction[:value]
+    assert_equal 4, prediction[:neighbors].size
+  end
+
+  def test_dataset_prediction
+    training_dataset = Dataset.from_csv_file File.join(Download::DATA,"Carcinogenicity-Rodents.csv")
+    test_dataset = Dataset.from_csv_file File.join(DATA_DIR,"hamster_carcinogenicity.csv")
+    model = Model::Lazar.create training_dataset: training_dataset
+    result = model.predict test_dataset
+    assert_kind_of Dataset, result
+    assert_equal 7, result.features.size
+    assert_equal 85, result.compounds.size
+    prediction_feature = result.prediction_feature
+    assert_equal ["carcinogenic"], result.values(result.compounds[1], prediction_feature)
+    assert_equal ["non-carcinogenic"], result.values(result.compounds[5], prediction_feature)
+    assert_nil result.predictions[result.compounds.first][:value]
+    assert_equal "carcinogenic", result.predictions[result.compounds[1]][:value]
+    assert_equal 0.27, result.predictions[result.compounds[1]][:probabilities]["non-carcinogenic"].round(2)
+    assert_match /Similar/i, result.predictions[result.compounds[1]][:confidence]
+    csv = result.to_prediction_csv
+    rows = csv.split("\n")
+    assert_equal "ID,Original SMILES,Canonical SMILES,Prediction,Confidence,Probability: carcinogenic,Probability: non-carcinogenic,Measurements", rows[0]
+    items = rows[2].split(",")
+    assert_equal "carcinogenic", items[3]
+    assert_equal 0.27, items[6].to_f.round(2) # probabilities
+  end
+
+  def test_carcinogenicity_rf_classification
+    skip "Caret rf may run into a (endless?) loop for some compounds."
+    dataset = Dataset.from_csv_file File.join(Download::DATA,"Carcinogenicity-Rodents.csv")
+    algorithms = {
+      :prediction => {
+        :method => "Algorithm::Caret.rf",
+      },
+    }
+    model = Model::Lazar.create training_dataset: dataset, algorithms: algorithms
+    substance = Compound.from_smiles "[O-]S(=O)(=O)[O-].[Mn+2].O"
+    prediction = model.predict substance
+    p prediction
+    
+  end
+
+  def test_rf_classification
+    skip "Caret rf may run into a (endless?) loop for some compounds."
+    algorithms = {
+      :prediction => {
+        :method => "Algorithm::Caret.rf",
+      },
+    }
+    training_dataset = Dataset.from_sdf_file File.join(DATA_DIR,"cas_4337.sdf")
+    model = Model::Lazar.create  training_dataset: training_dataset, algorithms: algorithms
+    #p model.id.to_s
+    #model = Model::Lazar.find "5bbb4c0cca626909f6c8a924"
+    assert_kind_of Model::LazarClassification, model
+    assert_equal algorithms[:prediction][:method], model.algorithms["prediction"]["method"]
+    substance = Compound.from_smiles "Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C"
+    prediction = model.predict substance
+    assert_equal  51, prediction[:neighbors].size
+    assert_equal "nonmutagen", prediction[:value]
+    assert_equal 0.1, prediction[:probabilities]["mutagen"].round(1)
+    assert_equal 0.9, prediction[:probabilities]["nonmutagen"].round(1)
+  end
+
+end
diff --git a/test/classification-validation.rb b/test/classification-validation.rb
new file mode 100644
index 0000000..b913e1e
--- /dev/null
+++ b/test/classification-validation.rb
@@ -0,0 +1,153 @@
+require_relative "setup.rb"
+
+class ClassificationValidationTest < MiniTest::Test
+  include OpenTox::Validation
+
+  # defaults
+
+  def test_default_classification_crossvalidation
+    dataset = Dataset.from_csv_file File.join(Download::DATA,"Carcinogenicity-Rodents.csv")
+    model = Model::Lazar.create training_dataset: dataset
+    cv = ClassificationCrossValidation.create model
+    assert cv.accuracy[:all] > 0.65, "Accuracy (#{cv.accuracy[:all]}) should be larger than 0.65, this may occur due to an unfavorable training/test set split"
+    File.open("/tmp/tmp.pdf","w+"){|f| f.puts cv.probability_plot(format:"pdf")}
+    assert_match "PDF", `file -b /tmp/tmp.pdf`
+    File.open("/tmp/tmp.png","w+"){|f| f.puts cv.probability_plot(format:"png")}
+    assert_match "PNG", `file -b /tmp/tmp.png`
+  end
+
+  # parameters
+
+  def test_classification_crossvalidation_parameters
+    dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
+    algorithms = {
+      :similarity => { :min => [0.9,0.8] },
+      :descriptors => { :type => "FP3" }
+    }
+    model = Model::Lazar.create training_dataset: dataset, algorithms: algorithms
+    cv = ClassificationCrossValidation.create model
+    params = model.algorithms
+    params = JSON.parse(params.to_json) # convert symbols to string
+    p cv
+    
+    cv.validations.each do |validation|
+      validation_params = validation.model.algorithms
+      refute_nil model.training_dataset_id
+      refute_nil validation.model.training_dataset_id
+      refute_equal model.training_dataset_id, validation.model.training_dataset_id
+      assert_equal params, validation_params
+      keys = cv.accuracy.keys
+      av = cv.accept_values
+      types = ["nr_predictions", \
+               "predictivity", \
+               "true_rate", \
+               "confusion_matrix"
+      ]
+      types.each do |type|
+        keys.each do |key|
+          case type
+          when "confusion_matrix"
+            cv[type][key].each do |arr|
+              arr.each do |a|
+                refute_nil a
+                assert a > 0, "#{cv[type][key]} values should be greater than 0."
+              end
+            end
+          when "predictivity", "true_rate"
+            av.each do |v|
+              refute_nil cv[type][key][v]
+              assert cv[type][key][v] > 0, "#{cv[type][key]} values should be greater than 0."
+            end
+          else
+            refute_nil cv[type][key]
+            assert cv[type][key] > 0, "#{cv[type][key]} value should be greater than 0."
+          end
+        end
+      end
+    end
+  end
+  
+  # LOO
+
+  def test_classification_loo_validation
+    dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
+    model = Model::Lazar.create training_dataset: dataset
+    loo = ClassificationLeaveOneOut.create model
+    refute_empty loo.confusion_matrix
+    assert loo.accuracy[:all] > 0.650
+  end
+
+  # repeated CV
+
+  def test_repeated_crossvalidation
+    dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
+    model = Model::Lazar.create training_dataset: dataset
+    repeated_cv = RepeatedCrossValidation.create model
+    repeated_cv.crossvalidations.each do |cv|
+      assert_operator cv.accuracy[:all], :>, 0.65, "model accuracy < 0.65, this may happen by chance due to an unfavorable training/test set split"
+    end
+  end
+  
+  def test_validation_model
+    m = Model::Validation.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
+    [:endpoint,:species,:source].each do |p|
+      refute_empty m[p]
+    end
+    puts m.to_json
+    assert m.classification?
+    refute m.regression?
+    m.crossvalidations.each do |cv|
+      assert cv.accuracy[:all] > 0.65, "Crossvalidation accuracy (#{cv.accuracy[:all]}) should be larger than 0.65. This may happen due to an unfavorable training/test set split."
+    end
+    prediction = m.predict Compound.from_smiles("OCC(CN(CC(O)C)N=O)O")
+    assert_equal "false", prediction[:value]
+    m.delete
+  end
+
+  def test_carcinogenicity_rf_classification
+    skip "Caret rf classification may run into a (endless?) loop for some compounds."
+    dataset = Dataset.from_csv_file File.join(Download::DATA,"Carcinogenicity-Rodents.csv")
+    algorithms = {
+      :prediction => {
+        :method => "Algorithm::Caret.rf",
+      },
+    }
+    model = Model::Lazar.create training_dataset: dataset, algorithms: algorithms
+    cv = ClassificationCrossValidation.create model
+#    cv = ClassificationCrossValidation.find "5bbc822dca626919731e2822"
+    puts cv.statistics
+    puts cv.id
+    
+  end
+
+  def test_mutagenicity_classification_algorithms
+    skip "Caret rf classification may run into a (endless?) loop for some compounds."
+    source_feature = Feature.where(:name => "Ames test categorisation").first
+    target_feature = Feature.where(:name => "Mutagenicity").first
+    kazius = Dataset.from_sdf_file "#{Download::DATA}/parts/cas_4337.sdf"
+    hansen = Dataset.from_csv_file "#{Download::DATA}/parts/hansen.csv"
+    efsa = Dataset.from_csv_file "#{Download::DATA}/parts/efsa.csv"
+    dataset = Dataset.merge [kazius,hansen,efsa], {source_feature => target_feature}, {1 => "mutagen", 0 => "nonmutagen"}
+    model = Model::Lazar.create training_dataset: dataset
+    repeated_cv = RepeatedCrossValidation.create model
+    puts repeated_cv.id
+    repeated_cv.crossvalidations.each do |cv|
+      puts cv.accuracy
+      puts cv.confusion_matrix
+    end
+    algorithms = {
+      :prediction => {
+        :method => "Algorithm::Caret.rf",
+      },
+    }
+    model = Model::Lazar.create training_dataset: dataset, algorithms: algorithms
+    repeated_cv = RepeatedCrossValidation.create model
+    puts repeated_cv.id
+    repeated_cv.crossvalidations.each do |cv|
+      puts cv.accuracy
+      puts cv.confusion_matrix
+    end
+    
+  end
+
+end
diff --git a/test/compound.rb b/test/compound.rb
index ff8f99b..44e47f1 100644
--- a/test/compound.rb
+++ b/test/compound.rb
@@ -3,12 +3,6 @@ require_relative "setup.rb"
 class CompoundTest < MiniTest::Test
 
   def test_compound_from_smiles
-    c = OpenTox::Compound.from_smiles "F[B-](F)(F)F.[Na+]"
-    assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.inchi.chomp
-    assert_equal "F[B-](F)(F)F.[Na+]", c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel. Please install OpenBabel version 2.3.2 or higher." # seems to be fixed in 2.3.2
-  end
-
-  def test_compound_from_smiles
     c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
     assert_equal "InChI=1S/C6H9NO/c1-5(4-7)3-6(2)8/h5H,3H2,1-2H3", c.inchi
     assert_equal "CC(C#N)CC(=O)C", c.smiles
@@ -21,6 +15,7 @@ class CompoundTest < MiniTest::Test
     c = OpenTox::Compound.from_name "Benzene"
     assert_equal "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H", c.inchi
     assert_equal "c1ccccc1", c.smiles
+    assert c.names.include? "benzene"
   end
 
   def test_compound_from_inchi
@@ -37,7 +32,6 @@ class CompoundTest < MiniTest::Test
 
   def test_sdf_export
     c = OpenTox::Compound.from_smiles "CC=O"
-print c.sdf
     assert_match /7  6  0  0  0  0  0  0  0  0999 V2000/, c.sdf
   end
 
@@ -60,8 +54,9 @@ print c.sdf
   end
 
   def test_chemblid
+    skip "currently not needed, temporarily disabled"
     c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
-    assert_equal "CHEMBL1531487", c.chemblid
+    assert_equal "CHEMBL277500", c.chemblid
     c = OpenTox::Compound.from_smiles "OC[C@](c1onc(n1)c1ncn2c1CN(C)C(=O)c1c2cccc1Cl)(O)C"
     assert_equal "CHEMBL145418", c.chemblid
   end
@@ -79,7 +74,7 @@ print c.sdf
   end
 
   def test_openbabel_segfault
-    inchi = "InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19?/m1/s1"
+    inchi = "InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/t11-,12-,14-,18-,19?/m1/s1"
 
     c = Compound.from_inchi(inchi)
     assert_equal inchi, c.inchi
@@ -118,4 +113,10 @@ print c.sdf
     properties = c.calculate_properties(PhysChem.openbabel_descriptors)
     assert_equal PhysChem::OPENBABEL.size, properties.size
   end
+
+  def test_openbabel_64bit_bug
+    c = OpenTox::Compound.from_smiles "F[B-](F)(F)F.[Na+]"
+    assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.inchi.chomp
+    assert_equal "F[B-](F)(F)F.[Na+]", c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel. Please install OpenBabel version 2.3.2 or higher." # seems to be fixed in 2.3.2
+  end
 end
diff --git a/test/data/EPAFHM.csv b/test/data/EPAFHM.csv
deleted file mode 100644
index 9092abc..0000000
--- a/test/data/EPAFHM.csv
+++ /dev/null
@@ -1,618 +0,0 @@
-"STRUCTURE_SMILES","LC50_mmol"
-"C1=CC(C=O)=CC(OC)=C1OCCCCCC",1.13E-02
-"C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O",2.66E-01
-"CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1",
-"C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2",7.69E-03
-"CC1=C(NC=O)C=CC=C1Cl",2.75E-01
-"CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1",3.23E-03
-"C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C",5.33E-02
-"CCCSCCSCCC",4.22E-02
-"CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1",
-"OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO",
-"CCCSCCCCSCCC",1.45E-02
-"C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3",
-"C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3",
-"ClCCOC(=O)NC1CCCCC1",1.70E-01
-"O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC",2.08E+00
-"OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",5.92E-02
-"NC(=O)OCC",5.88E+01
-"[O-]C(C1=CC=CC=C1O)=O.[Na+]",1.25E+01
-"C1=CC=CC=C1C(=O)N",5.46E+00
-"CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-]",7.07E-01
-"CN(C)N",1.31E-01
-"CC(C(C(NC([O-])=N1)=O)(C1=O)CC)CCC.[Na+]",1.99E-01
-"N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O",3.77E-01
-"O=C1C2=C(N=CN2C)N(C(=O)N1C)C",7.78E-01
-"C1=CC=C2C(=C1)C(=O)C(C)=CC2=O",6.39E-04
-"OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl",4.44E-03
-"OC1=CC(C)=C(Cl)C=C1",3.84E-02
-"[H]Cl.C1=CC=CC=C1CC2=NCCN2",1.80E+00
-"O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C",7.82E-02
-"O(CC)CC",3.45E+01
-"O=C2N5[C@@]3([H])[C@@]1([H])[C@](C[C@]4([H])N(C7)CC[C@]34C6=C5C=CC=C6)([H])C7=CCO[C@]([H])1C2.O=C9N%12[C@@]%10([H])[C@@]8([H])[C@](C[C@]%11([H])N(C%14)CC[C@]%10%11C%13=C%12C=CC=C%13)([H])C%14=CCO[C@]([H])8C9.O=S(O)(O)=O",1.11E-03
-"NC1=CC=CC=C1",1.13E+00
-"O=C(OC1=C2C(=CC=C1)C=CC=C2)NC",4.35E-02
-"CCO",3.19E+02
-"C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O",5.30E-02
-"C1(O)=CC=CC=C1C(=O)N",7.36E-01
-"O=C1NC(=O)NC=C1",
-"CCCCCC=O",1.75E-01
-"O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O",1.52E-02
-"C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1",2.32E-02
-"CO",9.17E+02
-"OC(C)C",1.44E+02
-"CC(=O)C",1.23E+02
-"ClC(Cl)Cl",5.92E-01
-"CS(=O)C",4.35E+02
-"ClC(C(Cl)(Cl)Cl)(Cl)Cl",6.00E-03
-"OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl",5.16E-05
-"C1=CC(=CC=C1N)C(=O)CC",9.79E-01
-"OCCC",7.57E+01
-"CCCCO",2.33E+01
-"CCCCCO",5.36E+00
-"C1=CC=CC=C1",2.25E-01
-"CC(Cl)(Cl)Cl",3.55E-01
-"[S-]C1=NC(C(C(C)CCC)(CC)C(N1)=O)=O.[Na+]",9.91E-02
-"CC#N",4.01E+01
-"CC=O",7.67E-01
-"ClCCl",3.89E+00
-"IC(I)I",7.42E-03
-"[N+](C)(C)(C)C.[Cl-]",4.22E+00
-"CC(C)(C)O",8.65E+01
-"C(F)(F)(F)CO",1.19E+00
-"CC(=O)C(C)(C)C",8.69E-01
-"ClC(C(Cl)Cl)(Cl)Cl",3.72E-02
-"CC1(C)NC(=O)NC1=O",1.29E+02
-"CCC(O)(C)CC",6.58E+00
-"C#CC(O)(C)CC",1.24E+01
-"C1CCCC(C#C)(O)C1",2.06E+00
-"CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",2.81E-02
-"OCC(C)C",1.93E+01
-"CC(Cl)CCl",1.12E+00
-"NCC(N)C",1.36E+01
-"CC(O)CC",4.95E+01
-"CCC(=O)C",4.47E+01
-"OC(C)CN",3.36E+01
-"ClC(CCl)Cl",6.12E-01
-"ClC(=CCl)Cl",3.36E-01
-"CC(=O)OC",4.82E+00
-"ClC(C(Cl)Cl)Cl",1.21E-01
-"C1(C)(C)CCCC(C)=C1C=CC(C)=O",2.65E-02
-"ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C",3.63E-03
-"C(C1C=CC(=CC=1)O)(CC)(C)C",1.58E-02
-"C1CC(CCC1(N)C)C(C)(N)C",3.83E-01
-"ClC(Cl)C1=C(Cl)C=CC=C1Cl",4.22E-03
-"C1=CC=C2C=CC=C3C2=C1CC3",1.12E-02
-"CC1=CNC2=C1C=CC=C2",6.74E-02
-"O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1",1.32E-05
-"O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O",
-"C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3",2.51E-04
-"O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3",
-"CCOC(=O)C1=CC=CC=C1C(=O)OCC",1.43E-01
-"C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC",3.5900E-03
-"CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br",
-"O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC",2.02E-04
-"C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2",1.85E-02
-"Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl",3.45E-04
-"OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl",9.12E-04
-"OC1=C(C=C(C=C1Cl)Cl)Cl",2.48E-02
-"OC1=CC(C(F)(F)F)=C([N+]([O-])=O)C=C1",4.41E-02
-"C1(N)=CC=CC=C1C(=O)N",2.90E+00
-"OC1=C([N+]([O-])=O)C=CC=C1",1.15E+00
-"OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-]",2.23E-03
-"O=CC1=CC=CC=C1O",1.88E-02
-"OC1=CC=CC2=CC=CC=C12",3.21E-02
-"OC1=C(C=CC=C1)C2=CC=CC=C2",3.61E-02
-"C12C(=O)C3=C(OC=1C=CC=C2)C=CC=C3",
-"BrC1=C(O)C(C=O)=CC(Br)=C1",3.04E-03
-"C1=C2C(=CC=C1)C=CC=C2",4.79E-02
-"N1=CC=CC2=C1C=CC=C2",6.02E-01
-"CCN(CC)C1CCCCC1",1.38E-01
-"CCN(CC)C1=CC=CC=C1",1.10E-01
-"OCCN(CC)C1=CC(C)=CC=C1",2.95E-01
-"C1CCCCC1C2CCCCC2",
-"C1=CC=CC=C1C(=O)CC(=O)C",6.78E-03
-"C1=CC(N)=CC=C1C(=O)OCC",2.16E-01
-"O1COC2=CC=C(/C=C/C=C/C(=O)N3CCCCC3)C=C12",2.75E-02
-"C1(C=O)=C(O)C=C(O)C=C1",9.50E-02
-"CC1=C(C)C=CC=C1",1.54E-01
-"OC1=C(C)C=CC=C1",1.29E-01
-"ClC1=C(C=CC=C1)Cl",6.40E-02
-"NC1=C(Cl)C=CC=C1",4.50E-02
-"CC1=C(F)C=CC=C1",1.76E-01
-"OC1=CC=CC=C1Cl",8.87E-02
-"CC1=C(C=CC(=C1)C)C",6.42E-02
-"CC1=CC(Cl)=C(Cl)C=C1",1.81E-02
-"NC1=CC(Cl)=C(Cl)C=C1",4.67E-02
-"C=C(C)C(=O)OCC=C",7.85E-03
-"BrCC(Br)CO",3.26E-01
-"CC(C=O)CC",1.16E-01
-"ClCC(Cl)CCl",3.91E-01
-"CCC(=O)CC",1.79E+01
-"CCC(C)=NO",9.68E+00
-"OCCN(C(C)C)C(C)C",1.38E+00
-"NC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1",8.08E-02
-"OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O",1.15E-03
-"C[N+](C1=CC=CC=C1)(C)C.[I-]",9.24E-01
-"C(C1=CC=C(O)C=C1)(C)(C)C",3.43E-02
-"C1=CC=CC=C1C(C)C",5.26E-02
-"C1=CC=CC=C1C(=O)C",1.35E+00
-"O=[N+](C1=CC=CC=C1)[O-]",9.67E-01
-"C1=C(C(=O)C)C=C(N)C=C1",2.83E+00
-"CC1=CC([N+](=O)[O-])=CC=C1",1.87E-01
-"CN(C)C1=CC=C(C)C=C1",3.62E-01
-"O=[N+](C1=CC=C(C=C1)N)[O-]",9.05E-01
-"OC1=CC=C([N+](=O)[O-])C=C1",3.22E-01
-"CN(C)C1=CC=C(C=O)C=C1",3.06E-01
-"[O-][N+](=O)C1=CC=C([N+]([O-])=O)C=C1",4.22E-03
-"CCN(CCO)CC",1.52E+01
-"CCC1=CC=CC=C1",9.89E-02
-"NCC1=CC=CC=C1",9.52E-01
-"O=CC1=CC=CC=C1",9.30E-02
-"C1=CC=C(NC)C=C1",9.33E-01
-"ON=C1CCCCC1",1.84E+00
-"N1=C(C#N)C=CC=C1",6.97E+00
-"N1=C(CC)C=CC=C1",3.86E+00
-"CC1(C)OCC(CO)O1",1.26E+02
-"C1N2CN3CN(C2)CN1C3",3.55E+02
-"C1=CC=CC=C1OC2=CC=CC=C2",2.35E-02
-"CCNC1=CC(C)=CC=C1",3.66E-01
-"CCCN(CCC)CCC",3.55E-01
-"OCCN(CCO)CCO",7.91E+01
-"C1=CC=CC=C1CCC(C)(C)O",4.04E-01
-"C1=CC(C)=CC=C1SSC2=CC=C(C)C=C2",
-"OCCN1CCNCC1",4.92E+01
-"CN(C)CC1=CC=CC=C1",2.80E-01
-"C1(=CC=C(C=C1)O)NC(C)=O",5.39E+00
-"NC1=CC=C(CCCC)C=C1",6.80E-02
-"CCCCCCCCCC1=CC=C(O)C=C1",6.35E-04
-"NC1=CC=C(CCCCCCCCCCCC)C=C1",
-"CCC(CCCC)CO",2.17E-01
-"ClC1=CC=C(C=O)C=C1",1.56E-02
-"N1=C(C)C=CC(CC)=C1",6.69E-01
-"CC(=O)CCCN(CC)CC",2.14E+00
-"CCOC(=O)CC(=O)OCC",9.18E-02
-"OC1=C(C)C=C(C)C=C1",1.36E-01
-"CCCCOC(=O)C=CC(=O)OCCCC",2.76E-03
-"CCCCOC(=O)CCCCC(=O)OCCCC",1.41E-02
-"NC1=CC=C(Br)C=C1",2.76E-01
-"CC1=CC=C(C)C=C1",8.35E-02
-"OC1=CC=C(C)C=C1",1.53E-01
-"NC1=CC=C(C=C1)Cl",2.46E-01
-"OC1=CC=C(Cl)C=C1",4.75E-02
-"NC1=CC=C(C)C=C1",1.49E+00
-"C=CC(=O)OCC(C)C",1.64E-02
-"BrCCC",5.47E-01
-"C=CC=O",3.03E-04
-"ClCCCl",1.37E+00
-"ClCCO",6.67E-01
-"CCCN",5.21E+00
-"CCC#N",2.76E+01
-"ClCC#N",1.78E-02
-"NCCN",3.66E+00
-"C=CCO",5.51E-03
-"C(O)C#C",2.64E-02
-"CC=NO",1.29E+00
-"C[C@](CC(O)C)(C)O",9.05E+01
-"CC(C)(C)CC(C)(C)N",1.90E-01
-"CC(C)(C)SC(C)(C)C",1.99E-01
-"CCCC(=O)C",1.44E+01
-"CC(=O)CC(C)C",5.21E+00
-"CC(C)OC(C)C",7.69E+00
-"CC1=CC=CC=C1",3.68E-01
-"N1=CC=C(C)C=C1",4.33E+00
-"ClC1=CC=CC=C1",1.50E-01
-"C1CCCCC1O",7.03E+00
-"O=C1CCCCC1",6.33E+00
-"OC1=CC=CC=C1",3.47E-01
-"N1=CC(C)=CC=C1",1.55E+00
-"CN1CCNCC1",2.30E+01
-"N1=C(C)C=CC=C1",9.63E+00
-"N1CC(C)NCC1",2.24E+01
-"CC(=O)OCCC",5.87E-01
-"BrCCCBr",1.04E-02
-"BrCCCC",2.68E-01
-"CCCCN",3.66E+00
-"C=CCC#N",2.71E+00
-"NCCCN",1.61E+01
-"N#CCC#N",8.48E-03
-"COCCN",6.98E+00
-"CCNCC",1.17E+01
-"N1C=CC=C1",3.13E+00
-"C1CCCO1",3.00E+01
-"C1=COC=C1",8.96E-01
-"CC(C)(C)SSC(C)(C)C",7.68E-03
-"CC(=O)CCC(C)C",1.39E+00
-"CCOC(=O)CCCCCCCCC(=O)OCC",1.05E-02
-"CCCCCC(=O)C",1.15E+00
-"CCCCCC",2.90E-02
-"ClCCCCCl",4.06E-01
-"CCCCCN",2.03E+00
-"CCCCC=O",1.50E-01
-"C(O)C#CC(O)",6.23E-01
-"CCNCCO",1.66E+01
-"C1CCCCC1",5.38E-02
-"N1=CC=CC=C1",1.26E+00
-"C1OCOCO1",6.61E+01
-"O=C(CC/C=C(C)/C)C",6.79E-01
-"CC(=O)CCCCCC",2.81E-01
-"CC(=O)OCCOCC",3.19E-01
-"BrCCCCCC",2.09E-02
-"CCCCCCN",5.59E-01
-"CCCCCCO",9.56E-01
-"OCCNCCO",4.48E+01
-"OCCOCCO",7.09E+02
-"CCCSCCC",1.84E-01
-"CCCCCCCN",1.89E-01
-"N#CCCCCC#N",1.79E+01
-"CCCCCCCO",2.97E-01
-"BrCCCCCCCC",4.34E-03
-"CCCCCCCCN",4.02E-02
-"CCCCCCCCO",1.04E-01
-"CCOCCOCCO",1.98E+02
-"CCCCCCCCC(=O)O",6.57E-01
-"CCCCCCCCCC(=O)C",8.81E-03
-"CCCCCCCCCN",1.50E-02
-"OCCOCCOCCO",4.59E+02
-"CCCCCCCCCCO",1.52E-02
-"CCCCCCCCCCCCCO",
-"CC(C)OC1=CC=CC=C1OC(=O)NC",4.21E-02
-"CC(O)(C)C#C",3.91E+01
-"C(Cl)(Cl)(Cl)CO",2.00E+00
-"OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl",1.67E-03
-"C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3",2.66E-03
-"S(=O)(C)C1=CC=C(OP(=S)(OCC)OCC)C=C1",1.40E-01
-"CC(C=NOC(=O)NC)(SC)C",4.52E-03
-"O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC",
-"CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC",
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diff --git a/test/data/EPAFHM.medi.csv b/test/data/EPAFHM.medi.csv
deleted file mode 100644
index 9f8205a..0000000
--- a/test/data/EPAFHM.medi.csv
+++ /dev/null
@@ -1,100 +0,0 @@
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diff --git a/test/data/EPAFHM.mini.csv b/test/data/EPAFHM.mini.csv
deleted file mode 100644
index a0de32f..0000000
--- a/test/data/EPAFHM.mini.csv
+++ /dev/null
@@ -1,22 +0,0 @@
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diff --git a/test/data/EPAFHM_log10.csv b/test/data/EPAFHM_log10.csv
deleted file mode 100644
index 9294f24..0000000
--- a/test/data/EPAFHM_log10.csv
+++ /dev/null
@@ -1,581 +0,0 @@
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diff --git a/test/data/LOAEL_mmol_corrected_smiles.csv b/test/data/LOAEL_mmol_corrected_smiles.csv
deleted file mode 100644
index c6d858b..0000000
--- a/test/data/LOAEL_mmol_corrected_smiles.csv
+++ /dev/null
@@ -1,568 +0,0 @@
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diff --git a/test/data/PA.sdf b/test/data/PA.sdf
new file mode 100644
index 0000000..0fdbf3c
--- /dev/null
+++ b/test/data/PA.sdf
@@ -0,0 +1,127123 @@
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+    5.7490   -1.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8623    0.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9855    0.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9855   -0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0799   -2.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7403   -3.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3170   -2.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4180   -3.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3909   -2.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 19  1  0  0  0  0 

+  2 18  1  0  0  0  0 

+  2 21  1  0  0  0  0 

+ 15  3  1  1  0  0  0 

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+ 17  4  1  1  0  0  0 

+  4 46  1  0  0  0  0 

+  5 19  2  0  0  0  0 

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+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 24  1  6  0  0  0 

+  9 10  1  0  0  0  0 

+  9 25  1  6  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 18  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 20  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 22  1  1  0  0  0 

+ 16 33  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 23  1  0  0  0  0 

+ 18 34  1  0  0  0  0 

+ 18 35  1  0  0  0  0 

+ 20 36  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+9415

+

+> <PUBCHEM_COMPOUND_CID>

+9415

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+575

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QVCMHGGNRFRMAD-XFGHUUIASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+325.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+325.35692

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+325.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  22  515  3  517  4  58  24  69  25  6

+

+$$$$
+5281743

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

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+    5.8496   -2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.5787    1.5120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.8842    2.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4056    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2721    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3609    3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.8660   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.3100   -0.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4631   -0.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6900   -1.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 19  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 21  1  0  0  0  0 

+ 17  3  1  6  0  0  0 

+  3 45  1  0  0  0  0 

+  4 19  2  0  0  0  0 

+  5 21  2  0  0  0  0 

+  6 22  1  0  0  0  0 

+  6 47  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 26  1  1  0  0  0 

+  9 10  1  0  0  0  0 

+  9 27  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 23  1  1  0  0  0 

+ 16 37  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 20 24  2  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281743

+

+> <PUBCHEM_COMPOUND_CID>

+5281743

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+627

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BCJMNZRQJAVDLD-CQRYIUNCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  23  517  3  68  26  59  27  5

+

+$$$$
+73614

+  CDK     0422161907

+

+ 46 47  0  0  0  0  0  0  0  0999 V2000

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+    5.5409   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4190    2.4826    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.4190    1.4826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    8.3652    1.1779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    8.3652    2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9488    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.8315   -0.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7856   -1.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0960    0.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  8  1  1  1  0  0  0 

+  1 33  1  0  0  0  0 

+  2 14  1  0  0  0  0 

+  2 18  1  0  0  0  0 

+ 15  3  1  6  0  0  0 

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+ 17  4  1  1  0  0  0 

+  4 46  1  0  0  0  0 

+  5 18  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6  9  1  0  0  0  0 

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+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 22  1  6  0  0  0 

+  8 10  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 13  2  0  0  0  0 

+ 11 14  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 36  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+73614

+

+> <PUBCHEM_COMPOUND_CID>

+73614

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+436

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SFVVQRJOGUKCEG-XTWPYSKKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+299.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+299.3627

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+90.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+299.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  515  3  617  4  57  22  6

+

+$$$$
+119040

+  CDK     0422161907

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

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+  2 22  1  0  0  0  0 

+ 14  3  1  1  0  0  0 

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+  7 15  1  0  0  0  0 

+  8  9  1  0  0  0  0 

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+  8 26  1  6  0  0  0 

+  9 10  1  0  0  0  0 

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+ 10 28  1  0  0  0  0 

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+ 13 14  1  0  0  0  0 

+ 13 18  1  1  0  0  0 

+ 13 19  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 21  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 22  1  0  0  0  0 

+ 16 23  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 18 24  1  0  0  0  0 

+ 18 25  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+119040

+

+> <PUBCHEM_COMPOUND_CID>

+119040

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+617

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SOODLZHDDSGRKL-FOOXYVKASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+13  18  514  3  516  4  58  26  69  27  6

+

+$$$$
+280564

+  CDK     0422161907

+

+ 47 48  0  0  0  0  0  0  0  0999 V2000

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+ 21 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+280564

+

+> <PUBCHEM_COMPOUND_CID>

+280564

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+479

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+,16?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DNAWGBOKUFFVMB-PZIGJSDBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1

+

+> <PUBCHEM_EXACT_MASS>

+315.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+315.3621

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+105

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+315.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  39  2  516  4  619  5  58  23  6

+

+$$$$
+5280906

+  CDK     0422161907

+

+ 49 51  0  0  0  0  0  0  0  0999 V2000

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+ 16 20  1  0  0  0  0 

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+ 18 19  1  0  0  0  0 

+ 19 23  2  0  0  0  0 

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+ 21 40  1  0  0  0  0 

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+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5280906

+

+> <PUBCHEM_COMPOUND_CID>

+5280906

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+611

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HKODIGSRFALUTA-JTLQZVBZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+335.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+335.3948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+335.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  21  516  3  67  25  58  26  5

+

+$$$$
+5281733

+  CDK     0422161907

+

+ 49 51  0  0  0  0  0  0  0  0999 V2000

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+    1.9170   -2.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5370   -3.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  1  8  1  0  0  0  0 

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+  2 14  1  0  0  0  0 

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+ 16  3  1  6  0  0  0 

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+ 11 14  1  0  0  0  0 

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+ 12 32  1  0  0  0  0 

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+ 14 35  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

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+ 15 36  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 16 22  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 19 23  2  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281733

+

+> <PUBCHEM_COMPOUND_CID>

+5281733

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+611

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HKODIGSRFALUTA-IKZAEVNJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+335.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+335.3948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+335.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  21  516  3  67  25  58  26  5

+

+$$$$
+5281734

+  CDK     0422161907

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+  3 22  1  0  0  0  0 

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+ 14 15  2  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

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+ 17 21  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

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+ 18 24  1  1  0  0  0 

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+ 19 22  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 25  2  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+5281734

+

+> <PUBCHEM_COMPOUND_CID>

+5281734

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+673

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IDIMIWQPUHURPV-WTWIWYCDSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+367.163102

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+367.3936

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+367.163102

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  518  24  58  2  319  4  69  27  5

+

+$$$$
+5281744

+  CDK     0422161907

+

+ 48 50  0  0  0  0  0  0  0  0999 V2000

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+    4.1802   -1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9772   -1.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.4631   -0.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6900   -1.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6573   -3.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 16  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 19  1  0  0  0  0 

+  3 16  2  0  0  0  0 

+ 17  4  1  6  0  0  0 

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+  6 22  1  0  0  0  0 

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+  8 12  1  0  0  0  0 

+  8 26  1  1  0  0  0 

+  9 10  1  0  0  0  0 

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+ 11 30  1  0  0  0  0 

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+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 23  2  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 21 24  2  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 23 25  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 25 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281744

+

+> <PUBCHEM_COMPOUND_CID>

+5281744

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+667

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SVCNNZDUGWLODJ-RAYFHMIRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  4  68  26  59  27  5

+

+$$$$
+5281756

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

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+    6.7897    0.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5205   -2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.0964    2.9785    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0964    2.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.2496    1.5120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.5551    2.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0765    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9430    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0318    3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6401    2.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.5369   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.1570   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 19  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 21  1  0  0  0  0 

+ 17  3  1  6  0  0  0 

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+  5 21  2  0  0  0  0 

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+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 26  1  1  0  0  0 

+  9 10  1  0  0  0  0 

+  9 27  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

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+ 13 14  1  0  0  0  0 

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+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 23  1  1  0  0  0 

+ 16 37  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 20 24  2  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281756

+

+> <PUBCHEM_COMPOUND_CID>

+5281756

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+627

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BCJMNZRQJAVDLD-FXGRWVCYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  23  517  3  68  26  59  27  5

+

+$$$$
+5380876

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

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+    6.5309   -3.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.9848   -2.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4255    2.2630    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.4255    1.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.5787    0.7966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.4056    2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8842    1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3609    2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+5380876

+

+> <PUBCHEM_COMPOUND_CID>

+5380876

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+656

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PLGBHVNNYDZWGZ-GPUZEBNTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+90.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  22  57  2  318  4  68  26  59  27  5

+

+$$$$
+21606566

+  CDK     0422161907

+

+ 56 58  0  0  0  0  0  0  0  0999 V2000

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+ 28 53  1  0  0  0  0 

+ 29 54  1  0  0  0  0 

+ 29 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+21606566

+

+> <PUBCHEM_COMPOUND_CID>

+21606566

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+831

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVzhgAYCCAMABACIAiDSCAKAAAAgAAAICAFIAEgLBBIAoQQHEAAHwACaoYPwQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H27NO7/c1-6-15-11-13(2)20(4,29-14(3)23)19(25)27-12-16-7-9-22(5)10-8-17(21(16,22)26)28-18(15)24/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-/t13-,17+,20-,21?,22?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YEGVHSDONMXATH-LKVOMWJFSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+405.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+405.44158

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1/C=C(\C(=O)O[C@@H]2CC[N+]3(C2(C(=CC3)COC(=O)[C@@]1(C)OC(=O)C)[O-])C)/C=C

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+405.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  311  32  522  25  619  5  58  15  3

+

+$$$$
+613201

+  CDK     0422161907

+

+ 62 63  0  0  0  0  0  0  0  0999 V2000

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+ 28 59  1  0  0  0  0 

+ 29 60  1  0  0  0  0 

+ 29 61  1  0  0  0  0 

+ 29 62  1  0  0  0  0 

+M  END

+> <cdk:Title>

+613201

+

+> <PUBCHEM_COMPOUND_CID>

+613201

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+699

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [7-(2-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QHOZSLCIKHUPSU-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+411.225702

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H33NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+411.48922

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+106

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+411.225702

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  31  317  18  319  41  325  28  19  30  3

+

+$$$$
+5281750

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

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+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281750

+

+> <PUBCHEM_COMPOUND_CID>

+5281750

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+650

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FCEVNJIUIMLVML-QPSVUOIXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+333.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+333.37892

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+333.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  4  67  25  58  26  5

+

+$$$$
+5355258

+  CDK     0422161907

+

+ 50 51  0  0  0  0  0  0  0  0999 V2000

+    7.7907    3.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0476   -0.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5525   -0.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0574   -0.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9782   -2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9126   -2.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7907    2.1371    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.7907    1.1371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    8.7369    0.8324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    8.7369    2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3205    1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.8396    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2519    1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.3027    2.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6319    1.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.8836   -2.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.3152   -2.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2693   -3.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1449   -3.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2327   -3.3667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0139   -2.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6159   -2.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0788   -0.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2032   -0.4939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1573   -1.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4678   -0.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8711   -2.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -3.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  7  1  0  0  0  0 

+  9  2  1  6  0  0  0 

+  2 35  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 18  1  0  0  0  0 

+ 16  4  1  1  0  0  0 

+  4 47  1  0  0  0  0 

+ 19  5  1  6  0  0  0 

+  5 23  1  0  0  0  0 

+  6 18  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  8 24  1  6  0  0  0 

+  9 11  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

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+ 11 29  1  0  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 14  2  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+5355258

+

+> <PUBCHEM_COMPOUND_CID>

+5355258

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+493

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QSTHEUSPIBEICI-MCAMCBDESA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.5

+

+> <PUBCHEM_EXACT_MASS>

+329.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+329.38868

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+94.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+329.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  39  2  616  4  519  5  68  24  6

+

+$$$$
+9341

+  CDK     0422161907

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

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+    9.3205    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+  6  7  1  0  0  0  0 

+  6  9  1  0  0  0  0 

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+  7  8  1  0  0  0  0 

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+  7 23  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+  9 26  1  0  0  0  0 

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+ 16 35  1  0  0  0  0 

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+ 19 42  1  0  0  0  0 

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+ 22 47  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+ 22 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+9341

+

+> <PUBCHEM_COMPOUND_CID>

+9341

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+450

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-isopropyl-3-methoxy-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LMFKRLGHEKVMNT-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+313.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+313.38928

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+79.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+313.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  317  21  315  3  37  11  3

+

+$$$$
+10198

+  CDK     0422161907

+

+ 24 25  0  0  0  0  0  0  0  0999 V2000

+    5.6867   -0.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1916   -1.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4298    1.3743    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.4298    0.3743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.3760    0.0696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.3760    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9596    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4788    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4788    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8910    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1697   -0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4309   -0.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9885   -0.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9134    1.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1250    2.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4205    0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4205    1.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7309    2.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9418    1.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2710    0.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1914   -1.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7837   -0.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2934   -1.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  5  1  1  1  0  0  0 

+  1 23  1  0  0  0  0 

+  2 11  1  0  0  0  0 

+  2 24  1  0  0  0  0 

+  3  4  1  0  0  0  0 

+  3  6  1  0  0  0  0 

+  3  9  1  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  8  1  0  0  0  0 

+  4 12  1  6  0  0  0 

+  5  7  1  0  0  0  0 

+  5 13  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 14  1  0  0  0  0 

+  6 15  1  0  0  0  0 

+  7 16  1  0  0  0  0 

+  7 17  1  0  0  0  0 

+  8 10  2  0  0  0  0 

+  8 11  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 18  1  0  0  0  0 

+  9 19  1  0  0  0  0 

+ 10 20  1  0  0  0  0 

+ 11 21  1  0  0  0  0 

+ 11 22  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10198

+

+> <PUBCHEM_COMPOUND_CID>

+10198

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+191

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYAAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HJSJELVDQOXCHO-HTQZYQBOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.3

+

+> <PUBCHEM_EXACT_MASS>

+155.094629

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C8H13NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+155.19432

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC=C(C2C1O)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC=C([C@@H]2[C@@H]1O)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+43.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+155.094629

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+11

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+5  1  54  12  6

+

+$$$$
+577603

+  CDK     0422161907

+

+ 50 53  0  0  0  0  0  0  0  0999 V2000

+    5.8324   -1.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2229    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6248    0.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7806   -0.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0487   -1.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5661    3.1869    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0391   -1.1992    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.9629   -0.8165    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.3569    2.2151    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.5391   -2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2229    1.7151    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.5731   -2.3240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.9599    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5548    3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7802   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4909    1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0705    2.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8660   -1.6169    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    6.5717   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4758    1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4909    0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3143   -3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1248   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5357   -1.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8558    2.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5391   -2.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1379   -2.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7896    1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9743   -2.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3254    1.8813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4964    2.6929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.4261    3.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.5593    2.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0636   -0.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9491    0.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0798    0.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6956    0.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7029    0.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1014    0.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7154   -3.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1538   -3.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9132   -3.4504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3101   -0.5799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4632   -0.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6900   -1.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

+  1  9  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  3 22  1  0  0  0  0 

+  3 24  1  0  0  0  0 

+  4 16  2  0  0  0  0 

+  5 19  1  0  0  0  0 

+  5 50  1  0  0  0  0 

+  6 24  2  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 15  1  0  0  0  0 

+  7 18  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 16  1  0  0  0  0 

+  9 20  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 17  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 13  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 19  1  0  0  0  0 

+ 13 23  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 17 21  2  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 19 25  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+577603

+

+> <PUBCHEM_COMPOUND_CID>

+577603

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+648

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IAPHXJRHXBQDQJ-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.3

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+88.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  17  312  14  313  23  319  5  38  11  39  20  3

+

+$$$$
+99322

+  CDK     0422161907

+

+ 53 55  0  0  0  0  0  0  0  0999 V2000

+    5.8955    0.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2974    0.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5046   -2.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0720   -2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3397   -0.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3890   -2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3736   -1.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2387    3.1436    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0295    2.1718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.8955    1.6718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    4.3160   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  1 10  1  0  0  0  0 

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+  2 23  1  0  0  0  0 

+ 17  3  1  1  0  0  0 

+  3 48  1  0  0  0  0 

+ 18  4  1  1  0  0  0 

+  4 49  1  0  0  0  0 

+  5 21  2  0  0  0  0 

+ 22  6  1  1  0  0  0 

+  6 53  1  0  0  0  0 

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+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 14  1  0  0  0  0 

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+  9 13  1  0  0  0  0 

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+ 13 16  2  0  0  0  0 

+ 13 19  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 20  1  1  0  0  0 

+ 15 21  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 23  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 20 25  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 22 26  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 24 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 25 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+99322

+

+> <PUBCHEM_COMPOUND_CID>

+99322

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+619

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPa7lxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO7/c1-9(2)13-15(21)18(24,10(3)20)17(23)25-8-11-4-6-19-7-5-12(14(11)19)26-16(13)22/h4,9-10,12-15,20-21,24H,5-8H2,1-3H3/t10-,12-,13-,14-,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JGQRXNDIMGIXDT-TZWYKRATSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.2

+

+> <PUBCHEM_EXACT_MASS>

+369.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+369.40948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C1C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@]1([C@@H]([C@H](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+369.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  615  20  517  3  518  4  522  6  59  27  6

+

+$$$$
+185716

+  CDK     0422161907

+

+ 57 59  0  0  0  0  0  0  0  0999 V2000

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+  3 51  1  0  0  0  0 

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+  4 27  1  0  0  0  0 

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+  7 27  2  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  9 10  1  0  0  0  0 

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+ 10 11  1  0  0  0  0 

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+ 12 34  1  0  0  0  0 

+ 13 15  2  0  0  0  0 

+ 13 19  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 16 22  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 24  1  1  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 19 41  1  0  0  0  0 

+ 19 42  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 25  1  0  0  0  0 

+ 22 26  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+M  END

+> <cdk:Title>

+185716

+

+> <PUBCHEM_COMPOUND_CID>

+185716

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+705

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQQHUAAGwACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H29NO7/c1-5-20(25)10-12(2)19(4,28-13(3)22)17(23)26-11-14-6-8-21-9-7-15(16(14)21)27-18(20)24/h6,12,15-16,25H,5,7-11H2,1-4H3/t12-,15-,16-,19+,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IYLGZMTXKJYONK-ACLXAEORSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+395.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+395.44676

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1(CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+395.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  30  517  24  516  3  520  4  59  29  5

+

+$$$$
+442726

+  CDK     0422161907

+

+ 45 47  0  0  0  0  0  0  0  0999 V2000

+    5.5220    0.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239    0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8668   -2.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662   -0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8651    2.9878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6559    2.0160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.5220    1.5159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.2590    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8539    3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7899    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.7748    1.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6310   -1.6912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.1310   -0.8251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.7899    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6310   -1.6912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.9970   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6028   -1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4239   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2483   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2309    2.7521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2989    1.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6244    1.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7955    2.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4435    3.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7251    3.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8148    1.6835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8583    2.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9946    0.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5163   -0.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0020   -0.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4005    0.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0229   -1.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4566   -2.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2053   -2.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.9855   -0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6755   -2.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0110   -3.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8211   -2.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4180   -3.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

+  1 18  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  2 20  1  0  0  0  0 

+ 14  3  1  1  0  0  0 

+  3 45  1  0  0  0  0 

+  4 18  2  0  0  0  0 

+  5 20  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 12  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 23  1  6  0  0  0 

+  8  9  1  0  0  0  0 

+  8 24  1  6  0  0  0 

+  9 10  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 13  2  0  0  0  0 

+ 11 16  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 14 19  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 15 21  1  1  0  0  0 

+ 15 32  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 22  1  6  0  0  0 

+ 17 35  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+442726

+

+> <PUBCHEM_COMPOUND_CID>

+442726

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+531

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCBBYAoQAHUAAH4ACYIAPYZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12-,13-,16+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PSUFRPOAICRSTC-ZLGRWFNRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+309.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+309.35752

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+309.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  21  517  22  614  3  57  23  68  24  6

+

+$$$$
+5281753

+  CDK     0422161907

+

+ 58 59  0  0  0  0  0  0  0  0999 V2000

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+    6.1945    2.4778    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

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+    5.2435    1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+  9  1  1  6  0  0  0 

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+ 16  3  1  6  0  0  0 

+  3 50  1  0  0  0  0 

+ 20  4  1  6  0  0  0 

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+  5 18  2  0  0  0  0 

+  6 19  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 28  1  1  0  0  0 

+  9 10  1  0  0  0  0 

+  9 29  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 10 31  1  0  0  0  0 

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+ 12 15  1  0  0  0  0 

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+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

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+ 16 18  1  0  0  0  0 

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+ 17 39  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

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+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 26  2  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 25 53  1  0  0  0  0 

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+ 26 27  1  0  0  0  0 

+ 26 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+ 27 57  1  0  0  0  0 

+ 27 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281753

+

+> <PUBCHEM_COMPOUND_CID>

+5281753

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+640

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MVWPTZQHBOWRTF-QKJMJVMDSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+381.215138

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+381.46324

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+381.215138

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  616  3  620  4  68  28  5

+

+$$$$
+5281754

+  CDK     0422161907

+

+ 58 59  0  0  0  0  0  0  0  0999 V2000

+    4.6802    0.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1756    0.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6710   -0.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.7540   -2.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8184   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0329    0.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9402    2.4778    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.9402    1.4778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.9892    1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.4014    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9892    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8865    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8865    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4701    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1971    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4648   -1.1404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    9.2586   -2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+   10.4433   -1.3467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+   10.0029   -2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3081   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   11.1112   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3930   -0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0621   -1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4149   -1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1058   -2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9414    0.6278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.9406    1.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2414    3.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4522    3.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4238    3.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6354    3.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0901    1.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5833    0.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1766   -0.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.1307   -2.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0292   -1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.5888   -3.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.4644   -3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.4169   -2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1154   -1.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7187   -2.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5007   -3.0189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.5726   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.5252   -0.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.6497   -0.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.2603    0.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.3606   -2.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6014   -2.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4770   -2.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5229   -1.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5162   -1.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.9142   -2.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6955   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  9  1  1  6  0  0  0 

+  1 19  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 18  1  0  0  0  0 

+ 16  3  1  6  0  0  0 

+  3 50  1  0  0  0  0 

+ 20  4  1  6  0  0  0 

+  4 51  1  0  0  0  0 

+  5 18  2  0  0  0  0 

+  6 19  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 28  1  1  0  0  0 

+  9 10  1  0  0  0  0 

+  9 29  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 10 31  1  0  0  0  0 

+ 11 32  1  0  0  0  0 

+ 11 33  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 26  2  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 25 53  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 26 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+ 27 57  1  0  0  0  0 

+ 27 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281754

+

+> <PUBCHEM_COMPOUND_CID>

+5281754

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+640

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MVWPTZQHBOWRTF-SMLWLWDZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+381.215138

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+381.46324

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+381.215138

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  616  3  620  4  68  28  5

+

+$$$$
+6269253

+  CDK     0422161907

+

+ 55 57  0  0  0  0  0  0  0  0999 V2000

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+   11.0737   -1.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9663   -2.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8184   -1.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.1639    0.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0329    0.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9402    2.4010    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.9402    1.4010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+  1 10  1  0  0  0  0 

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+  2 16  1  0  0  0  0 

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+  3 19  1  0  0  0  0 

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+ 18 40  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

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+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

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+ 27 52  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+ 28 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6269253

+

+> <PUBCHEM_COMPOUND_CID>

+6269253

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+743

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-hydroxy-2,4-dimethyl-5-oxo-3-oxolanecarboxylic acid [7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,4-dimethyl-3-oxidanyl-5-oxidanylidene-oxolane-3-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-hydroxy-5-keto-2,4-dimethyl-tetrahydrofuran-3-carboxylic acid [7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/b11-5+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LZKFLVDOCDILCY-VZUCSPMQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+393.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+393.43088

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+393.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  30  317  20  318  40  319  41  39  29  3

+

+$$$$
+6440301

+  CDK     0422161907

+

+ 49 51  0  0  0  0  0  0  0  0999 V2000

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+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 15  1  0  0  0  0 

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+ 13 34  1  0  0  0  0 

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+ 16 37  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

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+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 22 25  2  0  0  0  0 

+ 23 40  1  0  0  0  0 

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+ 26 46  1  0  0  0  0 

+ 26 47  1  0  0  0  0 

+ 26 48  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+6440301

+

+> <PUBCHEM_COMPOUND_CID>

+6440301

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+712

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-,19?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NPENPMDVCQGSSO-AHPXGCJSSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+365.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+365.37772

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+365.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  58  2  319  5  69  27  5

+

+$$$$
+6440889

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

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+  1  9  1  0  0  0  0 

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+ 17 21  1  0  0  0  0 

+ 17 23  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 20 24  2  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6440889

+

+> <PUBCHEM_COMPOUND_CID>

+6440889

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+627

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-3-11-8-13(9-20)18(2,23)17(22)24-10-12-4-6-19-7-5-14(15(12)19)25-16(11)21/h3-4,13-15,20,23H,5-10H2,1-2H3/b11-3+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XVKRSUITGOSAJK-QDEBKDIKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  22  317  3  38  12  39  10  3

+

+$$$$
+6441178

+  CDK     0422161907

+

+ 55 57  0  0  0  0  0  0  0  0999 V2000

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+    5.4254    1.7878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+  9  1  1  1  0  0  0 

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+  2 10  1  0  0  0  0 

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+ 19  5  1  6  0  0  0 

+  5 52  1  0  0  0  0 

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+  8  9  1  0  0  0  0 

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+ 10 28  1  1  0  0  0 

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+ 12 32  1  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

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+ 15 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 40  1  0  0  0  0 

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+ 18 21  1  0  0  0  0 

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+ 19 24  1  0  0  0  0 

+ 20 22  1  0  0  0  0 

+ 20 25  1  1  0  0  0 

+ 20 42  1  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 21 26  2  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

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+ 24 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+6441178

+

+> <PUBCHEM_COMPOUND_CID>

+6441178

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+717

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H28NO7/c1-12-10-13(6-9-21)16(22)27-15-5-8-20(3)7-4-14(19(15,20)25)11-26-17(23)18(12,2)24/h4,6,12,15,21,24-25H,5,7-11H2,1-3H3/q+1/b13-6+/t12-,15-,18-,19+,20?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SFTHPGHXDNRVHD-FLRXXRQUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.9

+

+> <PUBCHEM_EXACT_MASS>

+382.186577

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H28NO7+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+382.42812

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CCO)C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)O)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CC[N+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+113

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+382.186577

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  510  28  520  25  519  5  68  15  3

+

+$$$$
+12308873

+  CDK     0422161907

+

+ 48 51  0  0  0  0  0  0  0  0999 V2000

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+    2.3660    0.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5981   -3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.7320   -1.9985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    2.8660   -1.4985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.7320    2.7336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    3.9722    0.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2129    1.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7745    0.5658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

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+  3 22  1  0  0  0  0 

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+  8 11  1  0  0  0  0 

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+ 10 12  1  0  0  0  0 

+ 10 17  1  0  0  0  0 

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+ 11 20  1  0  0  0  0 

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+ 12 14  1  0  0  0  0 

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+ 14 16  1  0  0  0  0 

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+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 21  2  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 24  2  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+12308873

+

+> <PUBCHEM_COMPOUND_CID>

+12308873

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+685

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQQHUAAH4ACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17?,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NOQVBHHOUTTZGE-LVFMHWQRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.2

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+88.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  26  612  29  58  13  39  15  3

+

+$$$$
+15120074

+  CDK     0422161907

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

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+  1  9  1  0  0  0  0 

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+  2 19  1  0  0  0  0 

+ 17  3  1  6  0  0  0 

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+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 23  2  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 24  2  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 23 25  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 27 50  1  0  0  0  0 

+ 27 51  1  0  0  0  0 

+ 27 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+15120074

+

+> <PUBCHEM_COMPOUND_CID>

+15120074

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+752

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H25NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5-/t16-,17-,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CTCKXBIRQMSUIU-BYVYPXNKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+375.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+375.4156

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+82.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+375.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  3  68  28  59  29  5

+

+$$$$
+15736564

+  CDK     0422161907

+

+ 49 53  0  0  0  0  0  0  0  0999 V2000

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+    5.4884    2.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.3133   -2.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5290    2.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6086   -1.4213    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.6300   -0.2705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    7.1300   -1.1366    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+    5.9191    2.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6929   -3.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  4 48  1  0  0  0  0 

+  5 16  1  0  0  0  0 

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+  9 10  1  0  0  0  0 

+  9 11  1  0  0  0  0 

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+ 10 16  1  0  0  0  0 

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+ 12 19  1  0  0  0  0 

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+ 13 30  1  0  0  0  0 

+ 14 23  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

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+ 17 18  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 35  1  6  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 36  1  6  0  0  0 

+ 20 22  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 21 26  2  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 24 26  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+15736564

+

+> <PUBCHEM_COMPOUND_CID>

+15736564

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+722

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAkAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO7/c1-10-18(22)8-17(9-24-10)16(2,26-17)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10?,12-,13-,16?,17?,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MYOFCWPLRKBPJD-AQYQBICXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1

+

+> <PUBCHEM_EXACT_MASS>

+365.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+365.37772

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5C4C(CC5)OC2=O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+97.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+365.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  15  314  23  317  35  618  36  612  4  39  11  3

+

+$$$$
+76957522

+  CDK     0422161907

+

+ 55 57  0  0  0  0  0  0  0  0999 V2000

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+    7.4969   -3.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.4255    1.6340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+ 19  5  1  6  0  0  0 

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+  7 24  1  0  0  0  0 

+  7 55  1  0  0  0  0 

+  8  9  1  0  0  0  0 

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+  8 15  1  1  0  0  0 

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+ 12 32  1  0  0  0  0 

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+ 14 16  2  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 40  1  0  0  0  0 

+ 17 41  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 20 22  1  0  0  0  0 

+ 20 25  1  1  0  0  0 

+ 20 42  1  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 21 26  2  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 27 52  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+76957522

+

+> <PUBCHEM_COMPOUND_CID>

+76957522

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+717

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4-/t12-,15-,18-,19+,20+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CRWHRMSWJOLABX-OIMJGDGPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.2

+

+> <PUBCHEM_EXACT_MASS>

+382.186577

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H28NO7+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+382.42812

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(CO)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N@@+]3([C@]2([C@@H](CC3)OC1=O)O)C)(CO)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+113

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+382.186577

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  510  28  520  25  519  5  68  15  5

+

+$$$$
+98222

+  CDK     0422161907

+

+ 50 51  0  0  0  0  0  0  0  0999 V2000

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+    5.6583    0.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.4149   -1.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.8965    1.7916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    8.8428    1.4869    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    8.8428    3.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4264    2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.8669   -3.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+ 13 14  1  0  0  0  0 

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+ 14 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+98222

+

+> <PUBCHEM_COMPOUND_CID>

+98222

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+491

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(1-methoxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZNEMYFCJOCCUJN-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.3

+

+> <PUBCHEM_EXACT_MASS>

+329.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+329.38868

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+99.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+329.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  318  22  316  3  38  12  3

+

+$$$$
+197173

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

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+  1 10  1  0  0  0  0 

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+  2  8  1  0  0  0  0 

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+  9 25  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

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+ 13 15  1  0  0  0  0 

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+ 14 15  2  0  0  0  0 

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+ 16 35  1  0  0  0  0 

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+ 17 22  1  0  0  0  0 

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+ 19 21  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 22 37  1  0  0  0  0 

+ 22 38  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

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+ 23 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+197173

+

+> <PUBCHEM_COMPOUND_CID>

+197173

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+620

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LHVAZUAALQTANZ-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.3

+

+> <PUBCHEM_EXACT_MASS>

+341.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+341.35632

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+341.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  26  317  22  318  36  319  24  38  2  39  25  3

+

+$$$$
+259727

+  CDK     0422161907

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+    4.6559    2.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.5220    1.9288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    5.8539    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.6645   -3.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  2 22  1  0  0  0  0 

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+ 18  4  1  1  0  0  0 

+  4 48  1  0  0  0  0 

+  5 20  2  0  0  0  0 

+  6 22  2  0  0  0  0 

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+  8 12  1  0  0  0  0 

+  8 14  1  0  0  0  0 

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+  9 13  1  0  0  0  0 

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+ 10 28  1  6  0  0  0 

+ 11 12  1  0  0  0  0 

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+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 16  2  0  0  0  0 

+ 13 19  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 15 21  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 23  1  1  0  0  0 

+ 17 36  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 24  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+259727

+

+> <PUBCHEM_COMPOUND_CID>

+259727

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+675

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO7/c1-10-15(21)25-13-6-8-19-7-5-12(14(13)19)9-24-16(22)17(3,23)18(10,4)26-11(2)20/h5,10,13-14,23H,6-9H2,1-4H3/t10-,13+,14+,17-,18-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZVBPCOQJPAOXMI-AGMGMWSQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.2

+

+> <PUBCHEM_EXACT_MASS>

+367.163102

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+367.3936

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+367.163102

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  617  23  515  3  618  4  59  27  6

+

+$$$$
+268949

+  CDK     0422161907

+

+ 56 58  0  0  0  0  0  0  0  0999 V2000

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+    3.7113   -3.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+  1 11  1  0  0  0  0 

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+ 16  3  1  6  0  0  0 

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+  5 21  2  0  0  0  0 

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+  7 26  2  0  0  0  0 

+  8 27  2  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 15  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

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+ 10 30  1  6  0  0  0 

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+ 11 31  1  6  0  0  0 

+ 12 13  1  0  0  0  0 

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+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 17  2  0  0  0  0 

+ 14 20  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 22  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 24  1  1  0  0  0 

+ 18 39  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 25  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 28  1  0  0  0  0 

+ 27 29  1  0  0  0  0 

+ 28 51  1  0  0  0  0 

+ 28 52  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+ 29 54  1  0  0  0  0 

+ 29 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+268949

+

+> <PUBCHEM_COMPOUND_CID>

+268949

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+776

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3/t11-,15+,16+,19-,20-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QYZUGPWAGWFQNV-RJCCUMNUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+409.173667

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H27NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+409.43028

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+108

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+409.173667

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  30  611  31  618  24  516  3  619  4  5

+

+$$$$
+279070

+  CDK     0422161907

+

+ 48 51  0  0  0  0  0  0  0  0999 V2000

+    3.3100   -3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6669    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3100   -1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0688    0.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4927   -1.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2245   -0.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5917    3.1869    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

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+ 16 23  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

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+ 18 25  2  0  0  0  0 

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+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+279070

+

+> <PUBCHEM_COMPOUND_CID>

+279070

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+687

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIIPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-10-11(2)18(9-24-18)17(3,22)16(21)23-8-12-4-6-19-7-5-13(14(12)19)25-15(10)20/h4,11,13-14,22H,1,5-9H2,2-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WRPOYLQBTYIKSB-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+88.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  19  311  28  312  29  313  30  38  9  3

+

+$$$$
+323256

+  CDK     0422161907

+

+ 51 52  0  0  0  0  0  0  0  0999 V2000

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+  1  8  1  0  0  0  0 

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+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+323256

+

+> <PUBCHEM_COMPOUND_CID>

+323256

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+535

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-(1-methoxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO7/c1-10(23-4)16(21,15(2,3)20)14(19)24-9-11-5-7-17(22)8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UPYLKTQCLCBJQP-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.9

+

+> <PUBCHEM_EXACT_MASS>

+345.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+345.38808

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+114

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+345.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  310  2  320  23  317  4  39  14  3

+

+$$$$
+333106

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

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+ 22 45  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   6   1

+M  END

+> <cdk:Title>

+333106

+

+> <PUBCHEM_COMPOUND_CID>

+333106

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+516

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAECAAADHzhmAYyCIMQBgCIAiDSCAKCAAAgAAAoiAFICIgLNjKAtRCGcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-phenyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-phenylbutanoic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-phenylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-oxidanyl-2-phenyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-phenyl-butyric acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO5/c1-2-18(22,14-6-4-3-5-7-14)17(21)24-12-13-8-10-19(23)11-9-15(20)16(13)19/h3-8,15-16,20,22H,2,9-12H2,1H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SJOLWQZOAAVHCY-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+333.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+333.37892

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O

+

+> <PUBCHEM_CACTVS_TPSA>

+84.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+333.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  316  15  318  20  818  21  820  22  821  23  822  24  823  24  87  25  38  26  3

+

+$$$$
+333468

+  CDK     0422161907

+

+ 39 41  0  0  0  0  0  0  0  0999 V2000

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+  6  1  1  1  0  0  0 

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+  7  8  1  0  0  0  0 

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+ 19 20  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+M  END

+> <cdk:Title>

+333468

+

+> <PUBCHEM_COMPOUND_CID>

+333468

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+387

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADDzhmAYwCIMABgCIAiDSCACCAAAgAAAIiAEIAIgKNDKAtRCGcAAmwAGYqAfYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylacetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-phenylacetic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylacetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-phenylacetic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H19NO3/c18-14-7-9-17-8-6-13(16(14)17)11-20-15(19)10-12-4-2-1-3-5-12/h1-6,14,16,18H,7-11H2/t14-,16-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZUSHUCQBLFTXQC-GDBMZVCRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+273.136493

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H19NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+273.32696

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC=C(C2C1O)COC(=O)CC3=CC=CC=C3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC=C([C@@H]2[C@@H]1O)COC(=O)CC3=CC=CC=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+273.136493

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  515  16  815  17  816  18  817  19  818  20  819  20  85  21  6

+

+$$$$
+333469

+  CDK     0422161907

+

+ 38 39  0  0  0  0  0  0  0  0999 V2000

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+    3.1865   -3.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0621   -3.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1080   -2.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -2.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  6  1  1  1  0  0  0 

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+  3 14  2  0  0  0  0 

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+  5 18  1  6  0  0  0 

+  6  8  1  0  0  0  0 

+  6 19  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  9 11  2  0  0  0  0 

+  9 12  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+M  END

+> <cdk:Title>

+333469

+

+> <PUBCHEM_COMPOUND_CID>

+333469

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+325

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBIAoQAGUAAGwACYIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-methylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-methylbutyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h3,9,11,13,15H,4-8H2,1-2H3/t11-,13-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YVBVGQNSEZBESK-DGCLKSJQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+239.152144

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H21NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+239.31074

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)CC(=O)OCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+239.152144

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  55  18  6

+

+$$$$
+340066

+  CDK     0422161907

+

+ 47 48  0  0  0  0  0  0  0  0999 V2000

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+    1.7856   -1.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.0000   -2.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  7  1  0  0  0  0 

+  9  2  1  1  0  0  0 

+  2 34  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 18  1  0  0  0  0 

+ 16  4  1  1  0  0  0 

+  4 46  1  0  0  0  0 

+ 19  5  1  6  0  0  0 

+  5 47  1  0  0  0  0 

+  6 18  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  8 23  1  6  0  0  0 

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+  9 24  1  0  0  0  0 

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+ 10 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

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+ 12 30  1  0  0  0  0 

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+ 13 15  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

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+ 16 19  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 21 37  1  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+340066

+

+> <PUBCHEM_COMPOUND_CID>

+340066

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+479

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DNAWGBOKUFFVMB-JXSDSIQZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1

+

+> <PUBCHEM_EXACT_MASS>

+315.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+315.3621

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+105

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+315.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  39  2  516  4  519  5  68  23  6

+

+$$$$
+341142

+  CDK     0422161907

+

+ 25 27  0  0  0  0  0  0  0  0999 V2000

+    4.5377    0.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9142    1.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5502   -1.4720    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    3.4142   -0.4873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.3151   -0.0534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0002   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5284   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.5854   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.5120   -1.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.3547   -2.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1020   -1.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0411   -2.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8081   -2.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3806   -0.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.9041    1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7321    0.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4728    1.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7762    2.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  5  1  0  0  0  0 

+  1 12  1  0  0  0  0 

+  2 11  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  3  4  1  0  0  0  0 

+  3  7  1  0  0  0  0 

+  3  9  1  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  8  1  0  0  0  0 

+  4 13  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5 14  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 15  1  0  0  0  0 

+  6 16  1  0  0  0  0 

+  7 17  1  0  0  0  0 

+  7 18  1  0  0  0  0 

+  8 10  2  0  0  0  0 

+  8 11  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 19  1  0  0  0  0 

+  9 20  1  0  0  0  0 

+ 10 21  1  0  0  0  0 

+ 11 22  1  0  0  0  0 

+ 11 23  1  0  0  0  0 

+ 12 24  1  0  0  0  0 

+ 12 25  1  0  0  0  0 

+M  END

+> <cdk:Title>

+341142

+

+> <PUBCHEM_COMPOUND_CID>

+341142

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+227

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAABIAQAACwAAAAHgAAAAAADDzhgAcACAMABACAAiBCAACAAAAgAAAACAAIAAgSBAIAoQAlEAAGwACcIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C9H13NO2/c1-3-10-4-2-8-9(10)7(1)5-11-6-12-8/h1,8-9H,2-6H2

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HHEATNWTGSFVSS-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.3

+

+> <PUBCHEM_EXACT_MASS>

+167.094629

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C9H13NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+167.20502

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC=C3C2C1OCOC3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC=C3C2C1OCOC3

+

+> <PUBCHEM_CACTVS_TPSA>

+21.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+167.094629

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+12

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+4  8  35  6  3

+

+$$$$
+357033

+  CDK     0422161907

+

+ 57 59  0  0  0  0  0  0  0  0999 V2000

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+ 17 41  1  0  0  0  0 

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+ 20 21  1  0  0  0  0 

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+ 21 44  1  0  0  0  0 

+ 22 25  2  0  0  0  0 

+ 22 26  1  0  0  0  0 

+ 23 27  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 25 28  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 26 29  2  0  0  0  0 

+ 26 52  1  0  0  0  0 

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+ 28 30  2  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 29 30  1  0  0  0  0 

+ 29 57  1  0  0  0  0 

+M  CHG  1   3  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+357033

+

+> <PUBCHEM_COMPOUND_CID>

+357033

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+680

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB7OAAEAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgIUCAAADH7hmCYyCIPQBgCIAiDSGAKCAAAgBQAoiIFICokLJjKBtxCPcAAm1gGbuAfYyOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-(ethylcarbamoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-(4-chlorophenyl)-2-hydroxybutanoic acid [(7R)-7-(ethylcarbamoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-(ethylcarbamoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-(ethylcarbamoyloxy)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-(4-chlorophenyl)-2-hydroxy-butyric acid [(7R)-7-(ethylcarbamoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H27ClN2O6/c1-3-21(27,15-5-7-16(22)8-6-15)19(25)29-13-14-9-11-24(28)12-10-17(18(14)24)30-20(26)23-4-2/h5-9,17-18,27H,3-4,10-13H2,1-2H3,(H,23,26)/t17-,18?,21?,24?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SEONMYOZACKEOS-HNWIOCRDSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.9

+

+> <PUBCHEM_EXACT_MASS>

+438.155764

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H27ClN2O6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+438.90188

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)NCC)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC(=O)NCC)[O-])O

+

+> <PUBCHEM_CACTVS_TPSA>

+103

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+438.155764

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  31  320  19  311  2  622  25  822  26  825  28  826  29  828  30  829  30  88  3  3

+

+$$$$
+357034

+  CDK     0422161907

+

+ 61 64  0  0  0  0  0  0  0  0999 V2000

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+ 33 60  1  0  0  0  0 

+ 34 61  1  0  0  0  0 

+M  CHG  1   3  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+357034

+

+> <PUBCHEM_COMPOUND_CID>

+357034

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+779

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB7OAAEAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgIUCAAADH7hmCYyyIPQBgCIAiTSWAKCAAAhBwAoiAFIbokLJjLBt5GPcAhm1AHb+AfYyOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-4-oxido-7-(phenylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-(4-chlorophenyl)-2-hydroxybutanoic acid [(7R)-7-[anilino(oxo)methoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-4-oxido-7-(phenylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-4-oxidanidyl-7-(phenylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-(4-chlorophenyl)-2-hydroxy-butyric acid [(7R)-4-oxido-7-(phenylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C25H27ClN2O6/c1-2-25(31,18-8-10-19(26)11-9-18)23(29)33-16-17-12-14-28(32)15-13-21(22(17)28)34-24(30)27-20-6-4-3-5-7-20/h3-12,21-22,31H,2,13-16H2,1H3,(H,27,30)/t21-,22?,25?,28?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CGYCEJGQMYDKDT-AYPIWINMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.1

+

+> <PUBCHEM_EXACT_MASS>

+486.155764

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C25H27ClN2O6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+486.94468

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)NC4=CC=CC=C4)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC(=O)NC4=CC=CC=C4)[O-])O

+

+> <PUBCHEM_CACTVS_TPSA>

+103

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+486.155764

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  35  320  19  311  2  622  25  822  26  823  27  823  28  825  29  826  30  827  32  828  33  829  31  88  3  330  31  832  34  833  34  8

+

+$$$$
+5281729

+  CDK     0422161907

+

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+ 28 59  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281729

+

+> <PUBCHEM_COMPOUND_CID>

+5281729

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+684

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HRSGCYGUWHGOPY-LYHHMGRNSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+397.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+397.46264

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+397.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  617  3  520  5  69  29  5

+

+$$$$
+5458800

+  CDK     0422161907

+

+ 63 64  0  0  0  0  0  0  0  0999 V2000

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+ 30 63  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   9   1

+M  END

+> <cdk:Title>

+5458800

+

+> <PUBCHEM_COMPOUND_CID>

+5458800

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+745

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1S)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-,22?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AABILZKQMVKFHP-LRBDFNDQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+427.220617

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H33NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+427.48862

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+120

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+427.220617

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  510  31  59  2  319  4  522  7  5

+

+$$$$
+6438237

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

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+    5.0964    1.6522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    3.5238    3.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.1570   -2.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

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+ 12 31  1  0  0  0  0 

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+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 22  2  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 20 23  2  0  0  0  0 

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+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6438237

+

+> <PUBCHEM_COMPOUND_CID>

+6438237

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+650

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FCEVNJIUIMLVML-DVZMFYIRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+333.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+333.37892

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC(=C)[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+333.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  4  57  25  58  26  5

+

+$$$$
+6440654

+  CDK     0422161907

+

+ 58 59  0  0  0  0  0  0  0  0999 V2000

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+    8.5417    3.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+  7  8  1  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 28  1  6  0  0  0 

+  9 11  1  0  0  0  0 

+  9 29  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 10 31  1  0  0  0  0 

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+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

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+ 13 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 40  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 21 47  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+ 22 49  1  0  0  0  0 

+ 22 50  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 26  2  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 25 53  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 26 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+ 27 57  1  0  0  0  0 

+ 27 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6440654

+

+> <PUBCHEM_COMPOUND_CID>

+6440654

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+640

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAGUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methyl-1-oxobut-2-enoxy]ethyl]butanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2-hydroxy-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-14(5)20(25,12(2)3)19(24)26-11-15-7-9-21-10-8-16(22)17(15)21/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XDYWDZKXDBKDDT-SMLWLWDZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+381.215138

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+381.46324

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+381.215138

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  516  3  518  4  58  28  6

+

+$$$$
+6604611

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

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+    6.7897    0.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5205   -2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5369    0.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6557   -1.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1678   -2.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964    2.9785    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0964    2.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.2496    1.5120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+ 18 20  1  0  0  0  0 

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+ 24 46  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6604611

+

+> <PUBCHEM_COMPOUND_CID>

+6604611

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+627

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14+,15+,18+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BCJMNZRQJAVDLD-PSUHPXPKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  23  617  3  68  26  59  27  5

+

+$$$$
+10569934

+  CDK     0422161907

+

+ 50 53  0  0  0  0  0  0  0  0999 V2000

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+ 16 35  1  0  0  0  0 

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+ 20 41  1  0  0  0  0 

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+ 23 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10569934

+

+> <PUBCHEM_COMPOUND_CID>

+10569934

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+648

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQQHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-10-15(21)17(2)8-13(20)24-12-5-7-19-6-4-11(14(12)19)9-23-16(22)18(10,3)25-17/h4,10,12,14-15,21H,5-9H2,1-3H3/t10-,12-,14-,15-,17+,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KQMXUQMWADZGBV-OTVVXEJNSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C2(CC(=O)OC3CCN4C3C(=CC4)COC(=O)C1(O2)C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1[C@H]([C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(O2)C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+85.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  21  512  28  613  29  611  3  58  19  59  20  6

+

+$$$$
+21771304

+  CDK     0422161907

+

+ 46 48  0  0  0  0  0  0  0  0999 V2000

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+    6.5817   -1.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4598    2.3424    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    8.4598    1.3424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    9.4060    1.0377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    9.4060    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 21 44  1  0  0  0  0 

+ 22 23  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+M  END

+> <cdk:Title>

+21771304

+

+> <PUBCHEM_COMPOUND_CID>

+21771304

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+472

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADHzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFICIgLNjKAtRCGcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-phenyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-phenylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-phenylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-oxidanyl-2-phenyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-phenyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO4/c1-2-18(22,14-6-4-3-5-7-14)17(21)23-12-13-8-10-19-11-9-15(20)16(13)19/h3-8,15-16,20,22H,2,9-12H2,1H3/t15-,16-,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZGWFGHLFROCFLB-NUJGCVRESA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+317.162708

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+317.37952

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@](C1=CC=CC=C1)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+70

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+317.162708

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  517  19  817  20  819  21  820  22  821  23  822  23  814  3  66  24  6

+

+$$$$
+44284782

+  CDK     0422161907

+

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+ 35 68  1  0  0  0  0 

+M  END

+> <cdk:Title>

+44284782

+

+> <PUBCHEM_COMPOUND_CID>

+44284782

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+786

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAACAAADHzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFICIgLJjKAtRCHcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-(2-hydroxy-2-phenyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-phenyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-phenylbutanoic acid [(7S,8R)-7-(2-hydroxy-1-oxo-2-phenylbutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-(2-hydroxy-2-phenylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-phenylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-(2-oxidanyl-2-phenyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-oxidanyl-2-phenyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-phenyl-butyric acid [(7S,8R)-7-(2-hydroxy-2-phenyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C28H33NO6/c1-3-27(32,21-11-7-5-8-12-21)25(30)34-19-20-15-17-29-18-16-23(24(20)29)35-26(31)28(33,4-2)22-13-9-6-10-14-22/h5-15,23-24,32-33H,3-4,16-19H2,1-2H3/t23-,24+,27?,28?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BORFDJJPVYFHPC-ULIBHWOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.4

+

+> <PUBCHEM_EXACT_MASS>

+479.230788

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C28H33NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+479.56472

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC)(C4=CC=CC=C4)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C1=CC=CC=C1)(C(=O)OCC2=CCN3[C@H]2[C@H](CC3)OC(=O)C(CC)(C4=CC=CC=C4)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+479.230788

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+35

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  519  25  819  26  824  30  824  31  825  28  826  29  828  32  829  32  817  3  330  33  831  34  833  35  834  35  821  5  38  36  5

+

+$$$$
+44284870

+  CDK     0422161907

+

+ 44 46  0  0  0  0  0  0  0  0999 V2000

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+ 22 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   6   1

+M  END

+> <cdk:Title>

+44284870

+

+> <PUBCHEM_COMPOUND_CID>

+44284870

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+501

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAECAAADHzhmAYyCIMQBgCIAiDSCAKCAAAgAAAoiAFICIgLNjKAtRCGcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-phenyl-propanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-phenylpropanoic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-phenylpropanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-oxidanyl-2-phenyl-propanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-phenyl-propionic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H21NO5/c1-17(21,13-5-3-2-4-6-13)16(20)23-11-12-7-9-18(22)10-8-14(19)15(12)18/h2-7,14-15,19,21H,8-11H2,1H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MTBGMUGBSOIFQN-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+319.141973

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H21NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+319.35234

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O

+

+> <PUBCHEM_CACTVS_TPSA>

+84.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+319.141973

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  317  19  817  20  819  21  88  2  320  22  821  23  822  23  816  4  37  12  3

+

+$$$$
+44374459

+  CDK     0422161907

+

+ 37 39  0  0  0  0  0  0  0  0999 V2000

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+  1  5  1  0  0  0  0 

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+  4 14  2  0  0  0  0 

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+  5 10  1  0  0  0  0 

+  6  7  1  0  0  0  0 

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+  8  9  1  0  0  0  0 

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+ 19 20  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   5   1

+M  END

+> <cdk:Title>

+44374459

+

+> <PUBCHEM_COMPOUND_CID>

+44374459

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+416

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAECAAADDzhmAYwCIMQBgCIAiDSCACCAAAkAAAoiAEICMgKNjKAtRiGcQAmwAGYqYfYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl benzoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+benzoic acid [(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl benzoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl benzoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+benzoic acid [(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H17NO4/c17-13-7-9-16(19)8-6-12(14(13)16)10-20-15(18)11-4-2-1-3-5-11/h1-6,13-14,17H,7-10H2/t13-,14?,16?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZMLQUVILQALWFC-VQCLRJIVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+275.115758

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H17NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+275.29978

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1C[N+]2(CC=C(C2C1O)COC(=O)C3=CC=CC=C3)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)C3=CC=CC=C3)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+64.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+275.115758

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+5  1  315  16  815  17  816  18  817  19  818  20  819  20  87  2  56  11  3

+

+$$$$
+44374601

+  CDK     0422161907

+

+ 41 42  0  0  0  0  0  0  0  0999 V2000

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+    7.4190    2.0100    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.4190    1.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    8.9488    1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4680    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4680    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8802    1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1589   -0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8936   -1.6170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.8718   -1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9155   -1.8249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.6857   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2463   -1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4201    0.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.9026    2.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1142    2.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4097    1.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4097    1.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7201    2.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9310    2.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2602    1.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1806   -0.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7729   -0.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2826   -0.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0840   -2.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2922   -0.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5568   -0.0324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0792   -0.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7071   -0.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8315   -0.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7856   -1.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6408   -3.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  7  1  0  0  0  0 

+  9  2  1  1  0  0  0 

+  2 32  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 17  1  0  0  0  0 

+  4 16  1  0  0  0  0 

+  4 40  1  0  0  0  0 

+  5 17  2  0  0  0  0 

+  6 18  1  0  0  0  0 

+  6 41  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  8 21  1  6  0  0  0 

+  9 11  1  0  0  0  0 

+  9 22  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 23  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 11 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 14  2  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 14 29  1  0  0  0  0 

+ 15 30  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 33  1  0  0  0  0 

+ 19 34  1  0  0  0  0 

+ 19 35  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+44374601

+

+> <PUBCHEM_COMPOUND_CID>

+44374601

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+439

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dihydroxy-2-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dihydroxy-2-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H21NO6/c1-8(15)13(2,18)12(17)20-7-9-3-5-14(19)6-4-10(16)11(9)14/h3,8,10-11,15-16,18H,4-7H2,1-2H3/t8?,10-,11-,13?,14?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XWDGKNTYBVTEEY-APUQPUHHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-2

+

+> <PUBCHEM_EXACT_MASS>

+287.136887

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H21NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+287.30894

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+105

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+287.136887

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  316  17  318  33  39  2  58  21  6

+

+$$$$
+44559289

+  CDK     0422161907

+

+ 63 64  0  0  0  0  0  0  0  0999 V2000

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+ 24 50  1  0  0  0  0 

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+ 24 52  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+ 25 55  1  0  0  0  0 

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+ 26 27  1  0  0  0  0 

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+ 28 57  1  0  0  0  0 

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+ 29 30  1  0  0  0  0 

+ 29 60  1  0  0  0  0 

+ 30 61  1  0  0  0  0 

+ 30 62  1  0  0  0  0 

+ 30 63  1  0  0  0  0 

+M  END

+> <cdk:Title>

+44559289

+

+> <PUBCHEM_COMPOUND_CID>

+44559289

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+742

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methyl-1-oxobut-2-enoxy]ethyl]butanoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2-hydroxy-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO7/c1-7-14(4)20(25)29-15(5)22(27,13(2)3)21(26)28-12-17-8-10-23-11-9-18(19(17)23)30-16(6)24/h7-8,13,15,18-19,27H,9-12H2,1-6H3/b14-7+/t15-,18+,19+,22-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YYQUGDOAQAPTLK-PSNPPMOJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.9

+

+> <PUBCHEM_EXACT_MASS>

+423.225702

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+423.49992

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+423.225702

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  617  3  620  4  69  31  5

+

+$$$$
+71449185

+  CDK     0422161907

+

+ 46 48  0  0  0  0  0  0  0  0999 V2000

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+ 22 23  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+M  END

+> <cdk:Title>

+71449185

+

+> <PUBCHEM_COMPOUND_CID>

+71449185

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+472

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADHzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFICIgLNjKAlRCHcAAmwAGbmAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-phenyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-phenylbutanoic acid [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-phenylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2S)-2-oxidanyl-2-phenyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-phenyl-butyric acid [(1S,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO4/c1-2-18(22,14-6-4-3-5-7-14)17(21)23-15-9-11-19-10-8-13(12-20)16(15)19/h3-8,15-16,20,22H,2,9-12H2,1H3/t15-,16+,18-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+OPPDIFZZBCFSSI-JZXOWHBKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+317.162708

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+317.37952

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C1=CC=CC=C1)(C(=O)OC2CCN3C2C(=CC3)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+70

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+317.162708

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  517  19  817  20  819  21  820  22  821  23  822  23  815  3  56  24  5

+

+$$$$
+71449186

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

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+M  CHG  1   2  -1

+M  CHG  1   6   1

+M  END

+> <cdk:Title>

+71449186

+

+> <PUBCHEM_COMPOUND_CID>

+71449186

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+516

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

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+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-phenyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-phenylbutanoic acid [(1S,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-phenylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,8R)-7-(hydroxymethyl)-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-oxidanyl-2-phenyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-phenyl-butyric acid [(1S,8R)-7-methylol-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO5/c1-2-18(22,14-6-4-3-5-7-14)17(21)24-15-9-11-19(23)10-8-13(12-20)16(15)19/h3-8,15-16,20,22H,2,9-12H2,1H3/t15-,16+,18-,19?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IOJAGKJQHGKBCB-GKMDZDJDSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+333.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+333.37892

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C1=CC=CC=C1)(C(=O)OC2CC[N+]3(C2C(=CC3)CO)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)CO)[O-])O

+

+> <PUBCHEM_CACTVS_TPSA>

+84.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+333.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  518  20  818  21  86  2  320  22  821  23  822  24  823  24  816  5  57  25  5

+

+$$$$
+71458133

+  CDK     0422161907

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+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+71458133

+

+> <PUBCHEM_COMPOUND_CID>

+71458133

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+834

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAECAAADHzhmAYyCIMQBgCIAiDSCAKCAAAgAAAoiAFICIgLJjKAtRCHcAAmwAGbuAfYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-[(2S)-2-hydroxy-2-phenyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-phenylbutanoic acid [(7S,8R)-7-[(2S)-2-hydroxy-1-oxo-2-phenylbutoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-[(2S)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-4-oxidanidyl-7-[(2S)-2-oxidanyl-2-phenyl-butanoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-oxidanyl-2-phenyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-phenyl-butyric acid [(7S,8R)-7-[(2S)-2-hydroxy-2-phenyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C28H33NO7/c1-3-27(32,21-11-7-5-8-12-21)25(30)35-19-20-15-17-29(34)18-16-23(24(20)29)36-26(31)28(33,4-2)22-13-9-6-10-14-22/h5-15,23-24,32-33H,3-4,16-19H2,1-2H3/t23-,24+,27?,28-,29?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SPSDRMFMSHXJGD-IRNGFQEPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.8

+

+> <PUBCHEM_EXACT_MASS>

+495.225702

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+> <PUBCHEM_MOLECULAR_FORMULA>

+C28H33NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+495.56412

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+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(CC)(C4=CC=CC=C4)O)[O-])O

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+> <PUBCHEM_OPENEYE_ISO_SMILES>

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+

+> <PUBCHEM_CACTVS_TPSA>

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+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

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+> <PUBCHEM_TOTAL_CHARGE>

+0

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+> <PUBCHEM_HEAVY_ATOM_COUNT>

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+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

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+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  58  2  321  25  821  26  825  29  826  30  827  31  827  32  829  33  830  33  831  34  832  35  834  36  835  36  818  5  522  7  39  37  5

+

+$$$$
+76313095

+  CDK     0422161907

+

+ 62 63  0  0  0  0  0  0  0  0999 V2000

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+ 29 62  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+76313095

+

+> <PUBCHEM_COMPOUND_CID>

+76313095

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+701

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H33NO7/c1-7-14(4)19(23)29-17-9-11-22(26)10-8-16(18(17)22)12-28-20(24)21(25,13(2)3)15(5)27-6/h7-8,13,15,17-18,25H,9-12H2,1-6H3/b14-7-/t15-,17+,18-,21+,22?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BYULTWMIZDJPPV-OFDFDHQNSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+411.225702

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H33NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+411.48922

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)OC)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)C)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+100

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+411.225702

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  58  2  318  4  621  6  59  30  5

+

+$$$$
+76315880

+  CDK     0422161907

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+ 13 15  1  0  0  0  0 

+ 13 19  1  1  0  0  0 

+ 13 34  1  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 14 20  1  0  0  0  0 

+ 14 21  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

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+ 16 37  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 24  2  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

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+ 20 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+76315880

+

+> <PUBCHEM_COMPOUND_CID>

+76315880

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+607

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADzzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIIPYSBAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27NO4/c1-11-12(2)17(21)24-15-7-9-20-8-6-14(16(15)20)10-23-18(22)19(4,5)13(11)3/h6,11,13,15-16H,2,7-10H2,1,3-5H3/t11-,13+,15+,16+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PKTONOKIJFFFTO-KSZJFAHPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.5

+

+> <PUBCHEM_EXACT_MASS>

+333.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+333.42198

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1[C@H](C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+333.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+13  19  515  23  56  25  57  26  5

+

+$$$$
+76330453

+  CDK     0422161907

+

+ 55 57  0  0  0  0  0  0  0  0999 V2000

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+  5 23  1  0  0  0  0 

+  5 27  1  0  0  0  0 

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+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 14  1  0  0  0  0 

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+ 10 30  1  1  0  0  0 

+ 11 12  1  0  0  0  0 

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+ 13 15  2  0  0  0  0 

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+ 15 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 16 39  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 24  1  1  0  0  0 

+ 17 40  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

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+ 20 21  1  0  0  0  0 

+ 21 25  2  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

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+ 26 52  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+ 28 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+M  END

+> <cdk:Title>

+76330453

+

+> <PUBCHEM_COMPOUND_CID>

+76330453

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+728

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H27NO7/c1-4-14-9-12(2)20(25,11-27-13(3)22)19(24)26-10-15-5-7-21-8-6-16(17(15)21)28-18(14)23/h4-5,12,16-17,25H,6-11H2,1-3H3/b14-4+/t12-,16-,17-,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KLRFTGKPNAYUMI-QTMWKHJZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+393.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+393.43088

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(COC(=O)C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(COC(=O)C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+393.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  30  517  24  518  3  69  29  5

+

+$$$$
+76334042

+  CDK     0422161907

+

+ 60 61  0  0  0  0  0  0  0  0999 V2000

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+ 29 58  1  0  0  0  0 

+ 29 59  1  0  0  0  0 

+ 29 60  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   9   1

+M  END

+> <cdk:Title>

+76334042

+

+> <PUBCHEM_COMPOUND_CID>

+76334042

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+730

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-,21?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KDJGEXAPDZNXSD-KCFAIRMISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.6

+

+> <PUBCHEM_EXACT_MASS>

+413.204967

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+413.46204

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+131

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+413.204967

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  610  30  59  2  319  4  522  8  6

+

+$$$$
+59827875

+  CDK     0422161907

+

+ 49 51  0  0  0  0  0  0  0  0999 V2000

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+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+59827875

+

+> <PUBCHEM_COMPOUND_CID>

+59827875

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+644

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADjzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPYSBANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H25NO4/c1-5-13-10-12(2)19(3,4)18(22)23-11-14-6-8-20-9-7-15(16(14)20)24-17(13)21/h5-6,15-16H,2,7-11H2,1,3-4H3/b13-5-/t15-,16-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YUVWOFDWHUUFOF-FNZINBBUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+331.178358

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H25NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+331.4061

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+331.178358

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  25  57  26  5

+

+$$$$
+91554673

+  CDK     0422161907

+

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+  1  7  1  0  0  0  0 

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+  8 27  1  0  0  0  0 

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+ 13 35  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 14 20  1  0  0  0  0 

+ 14 21  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 23  2  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 22  2  3  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

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+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91554673

+

+> <PUBCHEM_COMPOUND_CID>

+91554673

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+644

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADjzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPYSBANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H25NO4/c1-5-13-10-12(2)19(3,4)18(22)23-11-14-6-8-20-9-7-15(16(14)20)24-17(13)21/h5-6,15-16H,2,7-11H2,1,3-4H3/t15-,16-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YUVWOFDWHUUFOF-HZPDHXFCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+331.178358

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H25NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+331.4061

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+331.178358

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+18  22  16  25  57  26  5

+

+$$$$
+31745

+  CDK     0422161907

+

+ 48 50  0  0  0  0  0  0  0  0999 V2000

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+    4.5594    2.0008    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.7127    1.5120    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+    3.5395    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.7913   -3.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

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+  2 15  1  0  0  0  0 

+  2 19  1  0  0  0  0 

+  3 16  2  0  0  0  0 

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+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

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+  9 10  1  0  0  0  0 

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+ 11 31  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

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+ 13 14  1  0  0  0  0 

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+ 14 34  1  0  0  0  0 

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+ 15 36  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

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+ 17 21  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 23  2  3  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 21 24  2  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 23 25  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 25 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+31745

+

+> <PUBCHEM_COMPOUND_CID>

+31745

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+667

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SVCNNZDUGWLODJ-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  22  318  23  18  26  39  27  3

+

+$$$$
+33555

+  CDK     0422161907

+

+ 54 55  0  0  0  0  0  0  0  0999 V2000

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+    4.9074    1.4778    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.9563    1.1688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.3685    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 15 35  1  0  0  0  0 

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+ 17 21  1  0  0  0  0 

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+ 17 37  1  0  0  0  0 

+ 18 23  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 25 53  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+33555

+

+> <PUBCHEM_COMPOUND_CID>

+33555

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+546

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO6/c1-11(2)18(22,12(3)23-5)17(21)24-10-14-6-8-19-9-7-15(16(14)19)25-13(4)20/h6,11-12,15-16,22H,7-10H2,1-5H3/t12?,15-,16?,18?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+TYFHUMUZGWLROC-OTPKUTMYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+355.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+355.42596

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+85.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+355.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  516  17  318  38  38  26  3

+

+$$$$
+43040

+  CDK     0422161907

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

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+    5.8615    1.3992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+    2.6732   -0.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.9998   -2.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5921   -1.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  7  1  1  1  0  0  0 

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+  3 14  2  0  0  0  0 

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+  5 11  1  0  0  0  0 

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+  7 25  1  0  0  0  0 

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+  8 26  1  0  0  0  0 

+  8 27  1  0  0  0  0 

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+ 10 13  1  0  0  0  0 

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+ 11 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 41  1  0  0  0  0 

+ 19 42  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+ 21 23  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+ 22 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+ 23 51  1  0  0  0  0 

+ 23 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+43040

+

+> <PUBCHEM_COMPOUND_CID>

+43040

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+446

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBBIAoQAHEAAGwACYIAPYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S)-7-pentanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+pentanoic acid [(7S)-7-(1-oxopentoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S)-7-pentanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl pentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S)-7-pentanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+valeric acid [(7S)-7-valeryloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO4/c1-3-5-7-16(20)22-13-14-9-11-19-12-10-15(18(14)19)23-17(21)8-6-4-2/h9,15,18H,3-8,10-13H2,1-2H3/t15-,18?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RNPFYZLWVMKCHI-BUSXIPJBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.6

+

+> <PUBCHEM_EXACT_MASS>

+323.209658

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+323.42716

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+323.209658

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  56  10  3

+

+$$$$
+72614

+  CDK     0422161907

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

+    3.8527   -2.9249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0

+    4.2510    0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7910   -0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4384   -1.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2032   -2.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5383    0.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+ 14 33  1  0  0  0  0 

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+ 15 35  1  0  0  0  0 

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+ 16 22  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

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+ 17 23  1  1  0  0  0 

+ 17 36  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 20 25  1  0  0  0  0 

+ 22 26  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

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+ 25 47  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+72614

+

+> <PUBCHEM_COMPOUND_CID>

+72614

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+639

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADX/hgEYCCAMABgCIAiDSCAKAAAAgAAAACAFIAwgDBBIBoQAHUAAGwACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13-,14-,17-,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CKPJPJSVQMEGBC-SQEGYQCZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+387.144865

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H26ClNO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+387.85514

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)Cl)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)(C(C)Cl)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+387.144865

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+22  1  310  28  517  23  516  4  520  5  69  27  5

+

+$$$$
+107939

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

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+    2.6200   -3.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

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+  2  7  1  0  0  0  0 

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+  7  8  1  0  0  0  0 

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+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 22  1  1  0  0  0 

+ 17 37  1  0  0  0  0 

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+ 18 23  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

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+ 19 39  1  0  0  0  0 

+ 20 24  2  3  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+107939

+

+> <PUBCHEM_COMPOUND_CID>

+107939

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+656

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/t11-,14-,15-,18-,19?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PLGBHVNNYDZWGZ-SVYPQVFCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C1C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+90.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  22  57  2  320  24  118  4  68  26  59  27  5

+

+$$$$
+119052

+  CDK     0422161907

+

+ 48 51  0  0  0  0  0  0  0  0999 V2000

+    5.8324   -1.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+ 20 25  2  0  0  0  0 

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+ 22 23  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

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+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+119052

+

+> <PUBCHEM_COMPOUND_CID>

+119052

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+687

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbMAPY7HzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,11,13-14,22H,1,5-9H2,2-3H3/t11-,13+,14+,17+,18-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XCEPKQNOWNOSFH-CGPXFRKCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.2

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C2(O1)CC(=C)C(C(=O)OCC3=CCN4C3C(CC4)OC2=O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC2=O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+88.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  610  27  611  19  622  5  58  26  6

+

+$$$$
+119390

+  CDK     0422161907

+

+ 63 64  0  0  0  0  0  0  0  0999 V2000

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+ 30 63  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   9   1

+M  END

+> <cdk:Title>

+119390

+

+> <PUBCHEM_COMPOUND_CID>

+119390

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+745

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-(2-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [7-(2-methyl-1-oxobut-2-enoxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-(2-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-(2-methylbut-2-enoyloxy)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid [7-(2-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AABILZKQMVKFHP-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+427.220617

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H33NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+427.48862

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+120

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+427.220617

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  31  311  32  319  20  39  2  322  42  323  28  1

+

+$$$$
+148316

+  CDK     0422161907

+

+ 48 51  0  0  0  0  0  0  0  0999 V2000

+    2.3601   -3.2906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0

+   12.2945   -1.2553    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743    0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0698    0.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9270    1.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7126   -1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8344    2.9816    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.8344    1.9816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.8834    1.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.2956    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8834    3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7806    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7806    3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3642    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0913    0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5962    0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3804   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3090   -0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3590   -0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6473   -2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6696   -1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0268    0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6691   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.6481   -1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   11.0053   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   11.3160   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8355    1.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2710    1.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8348    2.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8348    2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1355    3.8570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3464    3.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3180    3.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5296    3.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9842    2.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4775    0.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0707    0.1067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8942   -0.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5628   -1.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -1.7253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0621   -2.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2556   -2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.8342    0.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.8407   -2.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.4194    0.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 26  1  0  0  0  0 

+  2 29  1  0  0  0  0 

+  9  3  1  6  0  0  0 

+  3 16  1  0  0  0  0 

+  4 15  1  0  0  0  0 

+  4 18  1  0  0  0  0 

+  5 16  2  0  0  0  0 

+  6 18  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 30  1  1  0  0  0 

+  9 10  1  0  0  0  0 

+  9 31  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 32  1  0  0  0  0 

+ 10 33  1  0  0  0  0 

+ 11 34  1  0  0  0  0 

+ 11 35  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 36  1  0  0  0  0 

+ 13 37  1  0  0  0  0 

+ 14 38  1  0  0  0  0 

+ 15 39  1  0  0  0  0 

+ 15 40  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 17 19  2  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 41  1  0  0  0  0 

+ 20 23  2  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 21 24  2  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 22 26  2  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 23 26  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 27  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 25 28  2  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 27 29  2  0  0  0  0 

+ 27 47  1  0  0  0  0 

+ 28 29  1  0  0  0  0 

+ 28 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+148316

+

+> <PUBCHEM_COMPOUND_CID>

+148316

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+639

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAGAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgIAAAAADD7hmCYwCIMABACIAiDSCACCAAAkBQAIiAEICsgKJjKBtxiHMQAmwAGYqYfYyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(4-chlorobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-chlorobenzoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+4-chlorobenzoic acid [(7R,8R)-7-[(4-chlorophenyl)-oxomethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(4-chlorobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-chlorobenzoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(4-chlorophenyl)carbonyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-chloranylbenzoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+4-chlorobenzoic acid [(7R,8R)-7-(4-chlorobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H19Cl2NO4/c23-17-5-1-14(2-6-17)21(26)28-13-16-9-11-25-12-10-19(20(16)25)29-22(27)15-3-7-18(24)8-4-15/h1-9,19-20H,10-13H2/t19-,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UVQGGWXPRUXXSY-WOJBJXKFSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+4.4

+

+> <PUBCHEM_EXACT_MASS>

+431.069113

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H19Cl2NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+432.29656

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC=C(C2C1OC(=O)C3=CC=C(C=C3)Cl)COC(=O)C4=CC=C(C=C4)Cl

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC=C(C=C3)Cl)COC(=O)C4=CC=C(C=C4)Cl

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+431.069113

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  19  817  20  819  22  820  23  821  24  821  25  822  26  823  26  824  27  825  28  827  29  828  29  89  3  68  30  5

+

+$$$$
+148317

+  CDK     0422161907

+

+ 72 75  0  0  0  0  0  0  0  0999 V2000

+    6.2216    0.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7171    0.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743    1.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3599   -0.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9637   -2.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6691   -1.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0074   -3.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   13.3204    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   12.6061   -2.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   13.9418   -0.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4817    3.2492    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.4817    2.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.5306    1.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.9428    2.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.4279    3.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.7386    0.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 39 70  1  0  0  0  0 

+ 39 71  1  0  0  0  0 

+ 39 72  1  0  0  0  0 

+M  END

+> <cdk:Title>

+148317

+

+> <PUBCHEM_COMPOUND_CID>

+148317

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+839

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+11

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADDzhmAYyDoMABACIAiDSCACCCAAkIAAAiAEOiMgPJzKEtRqHMSInwBWaqYfa7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3,4,5-trimethoxybenzoic acid [(7R,8R)-7-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(3,4,5-trimethoxyphenyl)carbonyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3,4,5-trimethoxybenzoic acid [(7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C28H33NO10/c1-32-20-11-17(12-21(33-2)25(20)36-5)27(30)38-15-16-7-9-29-10-8-19(24(16)29)39-28(31)18-13-22(34-3)26(37-6)23(14-18)35-4/h7,11-14,19,24H,8-10,15H2,1-6H3/t19-,24-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AJFKVHZDMYZEKR-NTKDMRAZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3

+

+> <PUBCHEM_EXACT_MASS>

+543.210446

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C28H33NO10

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+543.56232

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=CCN3C2C(CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+543.210446

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+39

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+13  1  612  40  521  23  821  24  823  27  824  26  825  29  825  30  826  28  827  28  829  32  830  31  831  33  832  33  8

+

+$$$$
+148318

+  CDK     0422161907

+

+ 54 59  0  0  0  0  0  0  0  0999 V2000

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+ 32 52  1  0  0  0  0 

+ 33 53  1  0  0  0  0 

+ 33 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+148318

+

+> <PUBCHEM_COMPOUND_CID>

+148318

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+801

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWJEiAAwYAAAAAAQAEgBQAAAHgAAAAAADDzhmAcwDoMABACIAiDSCACCCAAkIAAIiAEOiMgfJjKEtRqnMSImwBGeqYfa7DzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(1,3-benzodioxole-5-carbonyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+1,3-benzodioxole-5-carboxylic acid [(7R,8R)-7-[1,3-benzodioxol-5-yl(oxo)methoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(1,3-benzodioxole-5-carbonyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(1,3-benzodioxol-5-ylcarbonyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+piperonylic acid [(7R,8R)-7-piperonyloyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C24H21NO8/c26-23(14-1-3-17-20(9-14)31-12-29-17)28-11-16-5-7-25-8-6-19(22(16)25)33-24(27)15-2-4-18-21(10-15)32-13-30-18/h1-5,9-10,19,22H,6-8,11-13H2/t19-,22-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ABWRNWMKRARKOX-DENIHFKCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.8

+

+> <PUBCHEM_EXACT_MASS>

+451.126717

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C24H21NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+451.42544

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC=C(C2C1OC(=O)C3=CC4=C(C=C3)OCO4)COC(=O)C5=CC6=C(C=C5)OCO6

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC4=C(C=C3)OCO4)COC(=O)C5=CC6=C(C=C5)OCO6

+

+> <PUBCHEM_CACTVS_TPSA>

+92.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+451.126717

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  510  34  619  21  819  22  821  24  822  25  823  27  823  28  824  26  825  26  827  29  828  31  829  30  830  31  8

+

+$$$$
+148326

+  CDK     0422161907

+

+ 54 57  0  0  0  0  0  0  0  0999 V2000

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+ 27 52  1  0  0  0  0 

+ 28 29  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+ 29 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+148326

+

+> <PUBCHEM_COMPOUND_CID>

+148326

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+604

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADDzhmAYwCIMABACIAiDSCACCAAAgAAAIiAEIAIgKJDKAtRCHMAAmwAGYqAfYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(2-phenylacetyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylacetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-phenylacetic acid [(7R,8R)-7-(1-oxo-2-phenylethoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(2-phenylacetyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylacetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(2-phenylethanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-phenylacetic acid [(7R,8R)-7-(2-phenylacetyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C24H25NO4/c26-22(15-18-7-3-1-4-8-18)28-17-20-11-13-25-14-12-21(24(20)25)29-23(27)16-19-9-5-2-6-10-19/h1-11,21,24H,12-17H2/t21-,24-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QIXPMPOCCAHOQR-ZJSXRUAMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3

+

+> <PUBCHEM_EXACT_MASS>

+391.178358

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C24H25NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+391.4596

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC=C(C2C1OC(=O)CC3=CC=CC=C3)COC(=O)CC4=CC=CC=C4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC=C([C@@H]2[C@@H]1OC(=O)CC3=CC=CC=C3)COC(=O)CC4=CC=CC=C4

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+391.178358

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  617  19  817  20  819  22  820  23  821  24  821  25  822  26  823  26  824  27  825  28  827  29  828  29  86  30  5

+

+$$$$
+153499

+  CDK     0422161907

+

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+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+153499

+

+> <PUBCHEM_COMPOUND_CID>

+153499

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+613

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FLUOSFVUPTUYEX-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+335.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+335.3948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+335.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  36  316  37  317  23  37  25  38  26  3

+

+$$$$
+156006

+  CDK     0422161907

+

+ 51 52  0  0  0  0  0  0  0  0999 V2000

+    3.6473    0.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1427    0.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6381   -0.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7211   -2.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7856   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    0.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9074    2.4778    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.9074    1.4778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.9563    1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.3685    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.8536    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4372    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.4319   -1.1404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+    7.2752   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0783   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3601   -0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9084    0.6278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3947    0.7303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9078    2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9078    1.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2085    3.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4194    3.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3910    3.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6025    3.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0572    1.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5504    0.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.0978   -2.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9964   -1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5559   -3.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4315   -3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3840   -2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0826   -1.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6858   -2.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4678   -3.0189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.5397   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.4923   -0.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.2274    0.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7705   -0.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1685   -1.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9498   -1.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3278   -2.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  9  1  1  6  0  0  0 

+  1 20  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 18  1  0  0  0  0 

+ 16  3  1  6  0  0  0 

+  3 47  1  0  0  0  0 

+ 19  4  1  6  0  0  0 

+  4 51  1  0  0  0  0 

+  5 18  2  0  0  0  0 

+  6 20  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 25  1  1  0  0  0 

+  9 10  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+156006

+

+> <PUBCHEM_COMPOUND_CID>

+156006

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+531

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RKDOFSJTBIDAHX-OFSOMGBPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+341.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+341.39938

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+341.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  616  3  619  4  68  25  5

+

+$$$$
+156038

+  CDK     0422161907

+

+ 64 66  0  0  0  0  0  0  0  0999 V2000

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+ 20 23  1  0  0  0  0 

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+ 21 27  1  0  0  0  0 

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+ 22 44  1  0  0  0  0 

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+ 23 29  1  0  0  0  0 

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+ 24 30  1  0  0  0  0 

+ 24 31  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 27 48  1  0  0  0  0 

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+ 27 50  1  0  0  0  0 

+ 28 51  1  0  0  0  0 

+ 28 52  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+ 29 61  1  0  0  0  0 

+ 29 62  1  0  0  0  0 

+ 29 63  1  0  0  0  0 

+ 30 55  1  0  0  0  0 

+ 30 56  1  0  0  0  0 

+ 30 57  1  0  0  0  0 

+ 31 58  1  0  0  0  0 

+ 31 59  1  0  0  0  0 

+ 31 60  1  0  0  0  0 

+M  END

+> <cdk:Title>

+156038

+

+> <PUBCHEM_COMPOUND_CID>

+156038

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+778

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MPPSDVYCCOJJIB-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+439.220617

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+439.49932

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+123

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+439.220617

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  14  311  12  323  29  318  4  320  5  3

+

+$$$$
+156169

+  CDK     0422161907

+

+ 48 50  0  0  0  0  0  0  0  0999 V2000

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+  1  8  1  0  0  0  0 

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+  8 25  1  1  0  0  0 

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+ 15 18  1  0  0  0  0 

+ 15 21  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 22  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+156169

+

+> <PUBCHEM_COMPOUND_CID>

+156169

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+531

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAHUAAGwACbIAPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H25NO5/c1-9-10(2)15(19)17(21)22-8-12-4-6-18-7-5-13(14(12)18)23-16(20)11(9)3/h4,9-11,13-15,19H,5-8H2,1-3H3/t9?,10?,11?,13-,14-,15?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GFXWTYYPYYHXDK-GLDVEYQJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+323.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+323.3841

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+323.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+8

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  33  315  34  316  35  319  38  37  24  58  25  5

+

+$$$$
+156170

+  CDK     0422161907

+

+ 48 50  0  0  0  0  0  0  0  0999 V2000

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+ 14 21  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 15 22  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+156170

+

+> <PUBCHEM_COMPOUND_CID>

+156170

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+531

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBYAoQAHUAAH4ACYIAPYbgxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H25NO5/c1-9-10(2)16(20)23-13-5-7-18-6-4-12(15(13)18)8-22-17(21)14(9)11(3)19/h4,9-11,13-15,19H,5-8H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PDQYTWFUGHCZNA-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+323.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+323.3841

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1C(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1C(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+323.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  33  315  34  316  35  319  38  37  24  38  25  3

+

+$$$$
+156778

+  CDK     0422161907

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

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+ 10  1  1  6  0  0  0 

+  1 21  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  2 20  1  0  0  0  0 

+ 17  3  1  1  0  0  0 

+  3 47  1  0  0  0  0 

+  4 18  1  0  0  0  0 

+  4 48  1  0  0  0  0 

+ 19  5  1  6  0  0  0 

+  5 52  1  0  0  0  0 

+  6 20  2  0  0  0  0 

+  7 21  2  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 26  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 15  2  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 23  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 22 38  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+156778

+

+> <PUBCHEM_COMPOUND_CID>

+156778

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+573

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H27NO7/c1-10(19)17(23,16(3,4)22)15(21)24-9-12-5-7-18-8-6-13(14(12)18)25-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3/t10-,13+,14+,17-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IHRIHUJNKKMIDN-YYGKBEQOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.3

+

+> <PUBCHEM_EXACT_MASS>

+357.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+357.39878

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)(C(C)(C)O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+357.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  617  3  519  5  69  26  5

+

+$$$$
+157017

+  CDK     0422161907

+

+ 69 71  0  0  0  0  0  0  0  0999 V2000

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+ 33 64  1  0  0  0  0 

+ 34 65  1  0  0  0  0 

+ 34 66  1  0  0  0  0 

+ 34 67  1  0  0  0  0 

+M  END

+> <cdk:Title>

+157017

+

+> <PUBCHEM_COMPOUND_CID>

+157017

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+874

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+11

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+4

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H35NO10/c1-6-21(5,29)23(31)17(25)18(26)33-13(4)22(30,12(2)3)19(27)32-11-14-7-9-24-10-8-15(16(14)24)34-20(23)28/h7,12-13,15-17,25,29-31H,6,8-11H2,1-5H3/t13?,15-,16-,17?,21?,22?,23?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZMTPMWQLYFVWSP-YHWJFGDTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+485.226096

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H35NO10

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+485.5247

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C(C)C)O)C)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+163

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+485.226096

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+3

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  35  513  36  521  25  323  46  324  27  326  49  319  3  3

+

+$$$$
+158192

+  CDK     0422161907

+

+ 49 53  0  0  0  0  0  0  0  0999 V2000

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+ 22 25  2  0  0  0  0 

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+ 25 46  1  0  0  0  0 

+ 26 48  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+158192

+

+> <PUBCHEM_COMPOUND_CID>

+158192

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+722

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEiQAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO7/c1-10-18(26-10)8-17(9-24-17)16(2,22)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10-,12+,13+,16-,17-,18?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LTFQUYMOUGXPEW-SAUXSIBXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1

+

+> <PUBCHEM_EXACT_MASS>

+365.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+365.37772

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C2(O1)CC3(CO3)C(C(=O)OCC4=CCN5C4C(CC5)OC2=O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C2(O1)C[C@]3(CO3)[C@@](C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+101

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+365.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  11  312  18  516  32  517  33  59  2  614  4  6

+

+$$$$
+162662

+  CDK     0422161907

+

+ 52 55  0  0  0  0  0  0  0  0999 V2000

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+  6 10  2  0  0  0  0 

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+ 25 29  2  0  0  0  0 

+ 25 30  1  0  0  0  0 

+ 26 28  2  0  0  0  0 

+ 26 47  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

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+ 29 49  1  0  0  0  0 

+ 30 32  2  0  0  0  0 

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+ 31 33  2  0  0  0  0 

+ 31 51  1  0  0  0  0 

+ 32 33  1  0  0  0  0 

+ 32 52  1  0  0  0  0 

+M  CHG  1   5  -1

+M  CHG  1   7  -1

+M  CHG  1  10   1

+M  CHG  1  11   1

+M  END

+> <cdk:Title>

+162662

+

+> <PUBCHEM_COMPOUND_CID>

+162662

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+803

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB7PAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAEAAAADDzhmAYwyIMQRACJAiTSSwCCAAAkAgAoiAEIbMoKJjKAtZmHMQBmwAGY6YfY2SGeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-(4-nitrobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-nitrobenzoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+4-nitrobenzoic acid [7-[(4-nitrophenyl)-oxomethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-(4-nitrobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-nitrobenzoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-(4-nitrophenyl)carbonyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 4-nitrobenzoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+4-nitrobenzoic acid [7-(4-nitrobenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H19N3O8/c26-21(14-1-5-17(6-2-14)24(28)29)32-13-16-9-11-23-12-10-19(20(16)23)33-22(27)15-3-7-18(8-4-15)25(30)31/h1-9,19-20H,10-13H2

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GTRITHBPPJIKNF-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.8

+

+> <PUBCHEM_EXACT_MASS>

+453.117215

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H19N3O8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+453.40156

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC=C(C2C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])COC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC=C(C2C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])COC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+148

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+453.117215

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  34  313  35  321  23  821  24  823  26  824  27  825  29  825  30  826  28  827  28  829  31  830  32  831  33  832  33  8

+

+$$$$
+165417

+  CDK     0422161907

+

+ 53 55  0  0  0  0  0  0  0  0999 V2000

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+  8 14  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 13  1  0  0  0  0 

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+ 11 30  1  0  0  0  0 

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+ 12 32  1  0  0  0  0 

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+ 13 20  1  0  0  0  0 

+ 14 18  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 22  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 23  1  1  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 24  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 19 25  1  0  0  0  0 

+ 19 26  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

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+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 26 48  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+165417

+

+> <PUBCHEM_COMPOUND_CID>

+165417

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+635

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13-,14?,17?,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KWEQCWXCFQWUQU-AUBWXPIGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+369.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+369.40948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C(C(C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+369.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  515  33  316  23  517  24  319  26  39  27  3

+

+$$$$
+165551

+  CDK     0422161907

+

+ 53 56  0  0  0  0  0  0  0  0999 V2000

+    5.3415    1.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4271    0.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+ 26 50  1  0  0  0  0 

+ 27 51  1  0  0  0  0 

+ 27 52  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+165551

+

+> <PUBCHEM_COMPOUND_CID>

+165551

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+778

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAAD1zhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYIoQQHUAAH4ACbMAP6bggPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H26NO7/c1-5-18-11(2)17(3,27-16(18)23)14(21)25-10-12-6-8-20(4)9-7-13(19(12,20)24)26-15(18)22/h6,11,13,24H,5,7-10H2,1-4H3/q+1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZNDNHSZHGPQSBN-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+380.170927

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H26NO7+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+380.41224

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC12C(C(C(=O)OCC3=CC[N+]4(C3(C(CC4)OC1=O)O)C)(OC2=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC12C(C(C(=O)OCC3=CC[N+]4(C3(C(CC4)OC1=O)O)C)(OC2=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+99.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+380.170927

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  317  22  318  39  39  2  320  26  38  15  3

+

+$$$$
+167211

+  CDK     0422161907

+

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+ 23 51  1  0  0  0  0 

+ 23 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+167211

+

+> <PUBCHEM_COMPOUND_CID>

+167211

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+470

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBBIAoQAHEAAGwACYIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(3-methylbutanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-methylbutyric acid [(7R,8R)-7-isovaleryloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h5,12-13,15,18H,6-11H2,1-4H3/t15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QXPBAAIJYQWSAO-CRAIPNDOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.4

+

+> <PUBCHEM_EXACT_MASS>

+323.209658

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+323.42716

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)CC(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+323.209658

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  66  24  5

+

+$$$$
+169196

+  CDK     0422161907

+

+ 56 58  0  0  0  0  0  0  0  0999 V2000

+    5.4220    2.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5220    0.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239   -0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662   -0.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.0000   -1.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8651    2.6473    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0

+    4.6559    1.6754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+    3.0956   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  8  1  1  6  0  0  0 

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+  2  9  1  0  0  0  0 

+  2 18  1  0  0  0  0 

+  3 16  1  0  0  0  0 

+  3 22  1  0  0  0  0 

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+ 20  5  1  1  0  0  0 

+  5 56  1  0  0  0  0 

+  6 22  2  0  0  0  0 

+  7  8  1  0  0  0  0 

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+  8  9  1  0  0  0  0 

+  8 13  1  0  0  0  0 

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+  9 27  1  6  0  0  0 

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+ 12 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 13 15  2  0  0  0  0 

+ 13 16  1  0  0  0  0 

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+ 16 39  1  0  0  0  0 

+ 16 40  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 21  1  1  0  0  0 

+ 17 41  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 23  1  6  0  0  0 

+ 19 42  1  0  0  0  0 

+ 20 22  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

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+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

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+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 26 55  1  0  0  0  0 

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+169196

+

+> <PUBCHEM_COMPOUND_CID>

+169196

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+660

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAHwACbMAP6bhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H30NO6/c1-11(2)15-12(3)18(4,23)17(22)25-10-13-6-8-20(5)9-7-14(19(13,20)24)26-16(15)21/h6,11-12,14-15,23-24H,7-10H2,1-5H3/q+1/t12-,14+,15+,18+,19-,20-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LCOIDUGPENFNRP-DMYWNUKNSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+368.207313

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H30NO6+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+368.4446

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)O)O)C)C(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1[C@H](C(=O)O[C@@H]2CC[N@+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C)C(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+368.207313

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  617  21  519  23  620  5  57  14  59  27  6

+

+$$$$
+169779

+  CDK     0422161907

+

+ 54 56  0  0  0  0  0  0  0  0999 V2000

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+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+169779

+

+> <PUBCHEM_COMPOUND_CID>

+169779

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+688

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAHwACbMAP47HzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H28NO6/c1-5-13-10-12(2)18(3,23)17(22)25-11-14-6-8-20(4)9-7-15(19(14,20)24)26-16(13)21/h6,13,15,23-24H,2,5,7-11H2,1,3-4H3/q+1/t13?,15-,18?,19?,20?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NJNQFHVIXUJHSN-FBHNOXKOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+366.191663

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H28NO6+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+366.42872

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1CC(=C)C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC1CC(=C)C(C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)O)C)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+366.191663

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  318  41  322  25  37  14  39  27  5

+

+$$$$
+179107

+  CDK     0422161907

+

+ 56 58  0  0  0  0  0  0  0  0999 V2000

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+    2.9270    1.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.6724   -3.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0268   -0.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.4330   -3.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8344    2.7312    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.8344    1.7312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+    5.1355    3.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3464    3.3503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.4775    0.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0707   -0.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.6950   -0.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.3712   -1.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4170   -1.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4103   -1.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.5897   -2.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.0843   -3.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 11  1  0  0  0  0 

+  1 18  1  0  0  0  0 

+  2  9  1  0  0  0  0 

+  3  5  1  0  0  0  0 

+  3 17  1  0  0  0  0 

+  4 18  2  0  0  0  0 

+  5 23  1  0  0  0  0 

+  6 26  1  0  0  0  0 

+  6 27  1  0  0  0  0 

+  7 23  2  0  0  0  0 

+  8 27  2  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 12  1  0  0  0  0 

+  9 14  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 15  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 11 13  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 14 37  1  0  0  0  0 

+ 15 16  2  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 17 40  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 41  1  0  0  0  0 

+ 20 22  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+ 22 49  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 26  2  0  0  0  0 

+ 25 27  1  0  0  0  0 

+ 25 28  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 29  1  0  0  0  0 

+ 28 51  1  0  0  0  0 

+ 28 52  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+ 29 54  1  0  0  0  0 

+ 29 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   9   1

+M  END

+> <cdk:Title>

+179107

+

+> <PUBCHEM_COMPOUND_CID>

+179107

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+772

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIEAAAAAAAAAAAQAAAAAAAAHgAEBAAADTzhgAYCCAMQBACIAiDSCACACAAgIAAgCAEIAEgCBBIAgQAHEAAGwACYAQPTQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-methylbutanoic acid [7-[[(3,5-dimethyl-2-oxo-3H-furan-4-yl)-oxomethyl]dioxymethyl]-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-[(3,5-dimethyl-2-oxidanylidene-3H-furan-4-yl)carbonylperoxymethyl]-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-methylbutyric acid [7-[(2-keto-3,5-dimethyl-3H-furan-4-carbonyl)peroxymethyl]-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H27NO8/c1-5-11(2)18(22)28-15-7-9-21(25)8-6-14(17(15)21)10-26-29-20(24)16-12(3)19(23)27-13(16)4/h6,11-12,15,17H,5,7-10H2,1-4H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JFRJYXOOUABEPQ-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.4

+

+> <PUBCHEM_EXACT_MASS>

+409.173667

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H27NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+409.43028

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C3=C(OC(=O)C3C)C)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C3=C(OC(=O)C3C)C)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+106

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+409.173667

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  30  311  31  319  41  39  2  325  50  3

+

+$$$$
+180203

+  CDK     0422161907

+

+ 49 51  0  0  0  0  0  0  0  0999 V2000

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+ 23 41  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+180203

+

+> <PUBCHEM_COMPOUND_CID>

+180203

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+573

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H25NO6/c1-9(2)12-14(19)17(3,22)16(21)23-8-10-4-6-18-7-5-11(13(10)18)24-15(12)20/h4,9,11-14,19,22H,5-8H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KPTUMNASMZDHPX-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+339.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+339.3835

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C1C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C1C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+339.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  18  317  3  319  4  38  12  39  10  3

+

+$$$$
+180509

+  CDK     0422161907

+

+ 61 62  0  0  0  0  0  0  0  0999 V2000

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+  8  9  1  0  0  0  0 

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+  9 10  1  0  0  0  0 

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+ 21 42  1  0  0  0  0 

+ 22 26  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 23 27  1  0  0  0  0 

+ 23 28  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 25 44  1  0  0  0  0 

+ 25 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

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+ 28 57  1  0  0  0  0 

+ 28 58  1  0  0  0  0 

+ 28 59  1  0  0  0  0 

+M  END

+> <cdk:Title>

+180509

+

+> <PUBCHEM_COMPOUND_CID>

+180509

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+630

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H33NO7/c1-12(2)20(26,13(3)22)18(24)27-11-14-6-8-21-9-7-15(17(14)21)28-16(23)10-19(4,5)25/h6,12-13,15,17,22,25-26H,7-11H2,1-5H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+COXZBOZLTKZNDP-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+399.225702

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H33NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+399.47852

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+399.225702

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  317  3  322  5  39  13  3

+

+$$$$
+181267

+  CDK     0422161907

+

+ 55 58  0  0  0  0  0  0  0  0999 V2000

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+ 22 23  1  0  0  0  0 

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+ 25 51  1  0  0  0  0 

+ 27 52  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+181267

+

+> <PUBCHEM_COMPOUND_CID>

+181267

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+738

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbMAP47HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H28NO7/c1-11-9-18(12(2)27-18)16(22)26-14-6-8-20(4)7-5-13(19(14,20)24)10-25-15(21)17(11,3)23/h5,11-12,14,23-24H,6-10H2,1-4H3/q+1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FDEKCTMQCUNCFJ-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.5

+

+> <PUBCHEM_EXACT_MASS>

+382.186577

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H28NO7+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+382.42812

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC2(C(O2)C)C(=O)OC3CC[N+]4(C3(C(=CC4)COC(=O)C1(C)O)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1CC2(C(O2)C)C(=O)OC3CC[N+]4(C3(C(=CC4)COC(=O)C1(C)O)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+106

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+382.186577

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+7

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  12  316  19  318  24  39  2  322  25  323  6  38  15  3

+

+$$$$
+181871

+  CDK     0422161907

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+181871

+

+> <PUBCHEM_COMPOUND_CID>

+181871

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+560

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAGwACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h5,11-12,14-15,22H,4,6-10H2,1-3H3/t11-,12+,14-,15-,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RRIMIQDGHHBXCP-BXPDPKNNSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@H]1C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  22  516  20  618  3  57  25  58  26  5

+

+$$$$
+181990

+  CDK     0422161907

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

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+    5.3665    1.6522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+ 17 37  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

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+ 21 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+181990

+

+> <PUBCHEM_COMPOUND_CID>

+181990

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+604

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAGwACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-4-18(23)9-11(2)17(3,22)15(20)24-10-12-5-7-19-8-6-13(14(12)19)25-16(18)21/h5,11,13-14,22-23H,4,6-10H2,1-3H3/t11-,13-,14-,17+,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QZJRTVIGIAAJPX-GPBKISAOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1(CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  22  515  3  519  4  58  26  59  27  5

+

+$$$$
+182761

+  CDK     0422161907

+

+ 45 47  0  0  0  0  0  0  0  0999 V2000

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+ 21 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+182761

+

+> <PUBCHEM_COMPOUND_CID>

+182761

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+531

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADzzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBYAoQAGUAAH4ACYIAPbQAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxo-tetrahydrofuran-3-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3,4-trimethyl-5-oxo-3-oxolanecarboxylic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxidanylidene-oxolane-3-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+5-keto-2,3,4-trimethyl-tetrahydrofuran-3-carboxylic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO5/c1-9-14(19)22-10(2)16(9,3)15(20)21-8-11-4-6-17-7-5-12(18)13(11)17/h4,9-10,12-13,18H,5-8H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZUGXHQOKJKNPFK-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+309.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+309.35752

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+309.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  31  315  32  37  23  38  24  39  18  3

+

+$$$$
+186182

+  CDK     0422161907

+

+ 44 45  0  0  0  0  0  0  0  0999 V2000

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+    3.2872   -1.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3590   -1.3852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

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+   11.2548   -2.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.7760   -1.9353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  9  1  1  6  0  0  0 

+  1 16  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  3 16  2  0  0  0  0 

+  4 17  2  0  0  0  0 

+  5  8  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  5 13  1  0  0  0  0 

+  6 16  1  0  0  0  0 

+  6 18  1  0  0  0  0 

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+  7 17  1  0  0  0  0 

+  7 20  1  0  0  0  0 

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+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 22  1  1  0  0  0 

+  9 10  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 34  1  0  0  0  0 

+ 18 35  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+186182

+

+> <PUBCHEM_COMPOUND_CID>

+186182

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+424

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceBzOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQAAAADDzhgAYCCAPABACIAiBCGACAAAAgAAAACIAIAAkCBAIAoQANEAAG1gCYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+N-ethylcarbamic acid [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+N-ethylcarbamic acid [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H23N3O4/c1-3-15-13(18)20-9-10-5-7-17-8-6-11(12(10)17)21-14(19)16-4-2/h5,11-12H,3-4,6-9H2,1-2H3,(H,15,18)(H,16,19)/t11-,12-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UCHWCYVPBWVWCN-VXGBXAGGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+297.168856

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H23N3O4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+297.35012

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCNC(=O)OCC1=CCN2C1C(CC2)OC(=O)NCC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC

+

+> <PUBCHEM_CACTVS_TPSA>

+79.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+297.168856

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  68  22  5

+

+$$$$
+186973

+  CDK     0422161907

+

+ 37 38  0  0  0  0  0  0  0  0999 V2000

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+    2.9270    0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8344    2.1345    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    3.2872   -1.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8344    1.1345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.8834    0.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.2956    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8834    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7806    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7806    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3642    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0913   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5962   -0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3804   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3090   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8355    0.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2710    0.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8348    2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8348    1.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.3464    2.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.7911   -1.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5731   -1.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9698   -1.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2874   -0.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6950   -1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4103   -2.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8084   -3.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5897   -2.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  7  1  1  6  0  0  0 

+  1 14  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  3 14  2  0  0  0  0 

+  4  6  1  0  0  0  0 

+  4  9  1  0  0  0  0 

+  4 11  1  0  0  0  0 

+  5 14  1  0  0  0  0 

+  5 16  1  0  0  0  0 

+  5 29  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 18  1  1  0  0  0 

+  7  8  1  0  0  0  0 

+  7 19  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 20  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  9 22  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+ 10 12  2  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 24  1  0  0  0  0 

+ 11 25  1  0  0  0  0 

+ 12 26  1  0  0  0  0 

+ 13 27  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 15 30  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+M  END

+> <cdk:Title>

+186973

+

+> <PUBCHEM_COMPOUND_CID>

+186973

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+317

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceBzMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQAAAADDzhgAYCCAPABACIAiBCGACAAAAgAAAACIAIAAkCBAIAoQANEAAG1gCYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] N-ethylcarbamate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+N-ethylcarbamic acid [(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] N-ethylcarbamate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] N-ethylcarbamate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+N-ethylcarbamic acid [(1R,8R)-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C12H20N2O3/c1-3-13-12(15)17-10-5-7-14-6-4-9(8-16-2)11(10)14/h4,10-11H,3,5-8H2,1-2H3,(H,13,15)/t10-,11-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YSEQQTYXFLNJMC-GHMZBOCLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+240.147393

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C12H20N2O3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+240.2988

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCNC(=O)OC1CCN2C1C(=CC2)COC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC

+

+> <PUBCHEM_CACTVS_TPSA>

+50.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+240.147393

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  66  18  5

+

+$$$$
+186974

+  CDK     0422161907

+

+ 34 35  0  0  0  0  0  0  0  0999 V2000

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+    8.3424    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.9998   -2.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5921   -2.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8711   -1.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -2.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -3.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  7  1  1  1  0  0  0 

+  1 28  1  0  0  0  0 

+  2 13  1  0  0  0  0 

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+  3 14  2  0  0  0  0 

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+  5 29  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

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+  7 18  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 19  1  0  0  0  0 

+  8 20  1  0  0  0  0 

+  9 21  1  0  0  0  0 

+  9 22  1  0  0  0  0 

+ 10 12  2  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 23  1  0  0  0  0 

+ 11 24  1  0  0  0  0 

+ 12 25  1  0  0  0  0 

+ 13 26  1  0  0  0  0 

+ 13 27  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 30  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 16 32  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+M  END

+> <cdk:Title>

+186974

+

+> <PUBCHEM_COMPOUND_CID>

+186974

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+304

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceBzMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQCAAADDzhgAYCCAPABgCIAiBCGACAAAAgAAAACIAIAAkCFAIAoQAMUAAG1gCYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+N-ethylcarbamic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl N-ethylcarbamate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+N-ethylcarbamic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C11H18N2O3/c1-2-12-11(15)16-7-8-3-5-13-6-4-9(14)10(8)13/h3,9-10,14H,2,4-7H2,1H3,(H,12,15)/t9-,10-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YQDTUYLCYVRLPO-NXEZZACHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.5

+

+> <PUBCHEM_EXACT_MASS>

+226.131742

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C11H18N2O3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+226.27222

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCNC(=O)OCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+61.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+226.131742

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+16

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  56  17  6

+

+$$$$
+186977

+  CDK     0422161907

+

+ 56 57  0  0  0  0  0  0  0  0999 V2000

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+  5 51  1  0  0  0  0 

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+  8 56  1  0  0  0  0 

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+  9 15  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

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+ 10 28  1  0  0  0  0 

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+ 11 29  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 20 25  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 21 23  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 26  1  0  0  0  0 

+ 24 27  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 25 44  1  0  0  0  0 

+ 25 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 26 48  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 27 52  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+186977

+

+> <PUBCHEM_COMPOUND_CID>

+186977

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+623

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+4

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-(2,3-dihydroxy-2-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dihydroxy-2-methylbutanoic acid [7-(2,3-dihydroxy-2-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-(2,3-dihydroxy-2-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-[2-methyl-2,3-bis(oxidanyl)butanoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dihydroxy-2-methyl-butyric acid [7-(2,3-dihydroxy-2-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO8/c1-10(20)17(3,24)15(22)26-9-12-5-7-19-8-6-13(14(12)19)27-16(23)18(4,25)11(2)21/h5,10-11,13-14,20-21,24-25H,6-9H2,1-4H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UJQDNGKSUNXWNL-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.5

+

+> <PUBCHEM_EXACT_MASS>

+387.189317

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+387.42476

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C)(C(C)O)O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C(C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C)(C(C)O)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+137

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+387.189317

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  311  29  319  18  320  39  323  21  324  43  3

+

+$$$$
+186980

+  CDK     0422161907

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

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+    9.4104   -1.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    0.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7856   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7676    0.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9074    2.4778    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.9074    1.4778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.9563    1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.3685    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.9078    2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+ 23 24  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+186980

+

+> <PUBCHEM_COMPOUND_CID>

+186980

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+557

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQQHEAAGwACaIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-acetoxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-acetyloxy-2-methylbutanoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-acetyloxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-acetyloxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-acetoxy-2-methyl-butyric acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H25NO6/c1-5-17(4,24-12(3)20)16(21)22-10-13-6-8-18-9-7-14(15(13)18)23-11(2)19/h6,14-15H,5,7-10H2,1-4H3/t14-,15-,17?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AWAOCQDSVMJVHN-BLBXNVQISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+339.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+339.3835

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+82.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+339.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  617  3  38  25  5

+

+$$$$
+187805

+  CDK     0422161907

+

+ 61 62  0  0  0  0  0  0  0  0999 V2000

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+ 30 59  1  0  0  0  0 

+ 30 60  1  0  0  0  0 

+ 30 61  1  0  0  0  0 

+M  END

+> <cdk:Title>

+187805

+

+> <PUBCHEM_COMPOUND_CID>

+187805

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+731

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+12

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetoxy-2-(1-acetoxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-acetyloxy-2-(1-acetyloxyethyl)-3-methylbutanoic acid (7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-(1-acetyloxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-(1-acetyloxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-acetoxy-2-(1-acetoxyethyl)-3-methyl-butyric acid (7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H31NO8/c1-12(2)21(30-16(6)25,13(3)28-14(4)23)20(26)27-11-17-7-9-22-10-8-18(19(17)22)29-15(5)24/h7,12-13,18-19H,8-11H2,1-6H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KUYONALXCVNWJX-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+425.204967

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H31NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+425.47274

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+108

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+425.204967

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  310  14  318  21  320  25  3

+

+$$$$
+188435

+  CDK     0422161907

+

+ 49 52  0  0  0  0  0  0  0  0999 V2000

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+    4.6834    0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7182    2.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.1765    3.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.9436   -0.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6170   -0.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8298   -1.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  7  1  0  0  0  0 

+  1  9  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 24  1  0  0  0  0 

+  3 21  1  0  0  0  0 

+  3 23  1  0  0  0  0 

+  4 21  2  0  0  0  0 

+  5 24  2  0  0  0  0 

+  6 10  1  0  0  0  0 

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+  6 17  1  0  0  0  0 

+  7 11  1  0  0  0  0 

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+  7 18  1  1  0  0  0 

+  8  9  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 19  1  6  0  0  0 

+  8 25  1  0  0  0  0 

+  9 20  1  6  0  0  0 

+  9 21  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 15  1  0  0  0  0 

+ 10 26  1  6  0  0  0 

+ 11 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 29  1  6  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 22  2  0  0  0  0 

+ 15 23  1  0  0  0  0 

+ 16 24  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 19 41  1  0  0  0  0 

+ 19 42  1  0  0  0  0 

+ 19 43  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+ 20 45  1  0  0  0  0 

+ 20 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+188435

+

+> <PUBCHEM_COMPOUND_CID>

+188435

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+617

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO5/c1-11-8-17(2)9-14(20)23-13-5-7-19-6-4-12(15(13)19)10-22-16(21)18(11,3)24-17/h4,11,13,15H,5-10H2,1-3H3/t11-,13-,15-,17-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KOYQLXLYMDNSGL-RUUWIURISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+335.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+335.3948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC2(CC(=O)OC3CCN4C3C(=CC4)COC(=O)C1(O2)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@@]1(O2)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+65.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+335.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  26  612  29  67  18  58  19  69  20  6

+

+$$$$
+189677

+  CDK     0422161907

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

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+    2.9239    0.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.0000   -1.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8651    3.0799    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6559    2.1081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.5220    1.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    4.3317   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.0166    0.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4530    1.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.6973   -2.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 20  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  2 22  1  0  0  0  0 

+ 16  3  1  1  0  0  0 

+  3 48  1  0  0  0  0 

+  4 18  1  0  0  0  0 

+  4 49  1  0  0  0  0 

+  5 20  2  0  0  0  0 

+  6 22  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 26  1  6  0  0  0 

+  9 10  1  0  0  0  0 

+  9 27  1  6  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 17  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 19  1  0  0  0  0 

+ 15 20  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+189677

+

+> <PUBCHEM_COMPOUND_CID>

+189677

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+588

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPa7lgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-4-18(23)15(20)13(10(2)3)16(21)25-12-6-8-19-7-5-11(14(12)19)9-24-17(18)22/h5,10,12-15,20,23H,4,6-9H2,1-3H3/t12-,13?,14-,15-,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PHBXHCOARFTKGZ-PGJZFTLKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1(C(C(C(=O)OC2CCN3C2C(=CC3)COC1=O)C(C)C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC1([C@@H](C(C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  19  316  3  518  4  38  26  69  27  6

+

+$$$$
+190233

+  CDK     0422161907

+

+ 46 48  0  0  0  0  0  0  0  0999 V2000

+    5.5220    0.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1973    3.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8668   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662   -0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8651    2.6671    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6559    1.6953    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.5220    1.1953    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.8539    2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2590    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3695    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7899    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7748    0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7899    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6310   -2.0118    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.1310   -1.1458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.9970   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6310   -2.0118    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    2.9239   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6028   -2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4239   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2483   -2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9689    2.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2989    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4435    2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7251    3.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6244    1.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7955    2.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8148    1.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8583    2.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9946    0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0020   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4005    0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2883   -1.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7973   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4566   -2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2053   -2.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7490   -1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8623   -0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9855   -0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9855   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6755   -2.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0110   -3.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8211   -3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4180   -3.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 18  1  0  0  0  0 

+  2  7  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 20  1  0  0  0  0 

+  4 16  1  0  0  0  0 

+  4 46  1  0  0  0  0 

+  5 18  2  0  0  0  0 

+  6 20  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 14  2  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 21 37  1  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+190233

+

+> <PUBCHEM_COMPOUND_CID>

+190233

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+575

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCACAAAAgAAAgCAEIAAgCBBYAoQAHUAAH4ACYIAPYZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO6/c1-9-14(18)22-8-11-4-6-17(21)7-5-12(13(11)17)23-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RSLVVCXMPZNEFN-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.3

+

+> <PUBCHEM_EXACT_MASS>

+325.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+325.35692

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(C1(C)O)C)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(C1(C)O)C)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+90.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+325.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  21  317  35  319  36  37  2  38  24  39  25  3

+

+$$$$
+213104

+  CDK     0422161907

+

+ 56 58  0  0  0  0  0  0  0  0999 V2000

+    5.9105    0.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3124    0.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2552   -2.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0868   -1.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3547   -0.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3885   -0.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9385   -1.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7113   -3.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2536    3.4006    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0444    2.4288    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.9105    1.9288    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    6.6475    2.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2424    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1784    1.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7580    2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0195   -1.2783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.1633    1.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5195   -0.4123    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.0195   -1.2783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.1784    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3855    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9913   -1.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3124   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8124    0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9126   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2148   -2.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9328   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4505   -3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5433    2.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4772    1.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0129    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1840    2.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8320    3.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1136    4.1102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2033    2.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2468    2.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3831    1.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9048   -0.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.5938   -1.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1375   -0.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2508    0.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3740    0.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3740   -0.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2962   -2.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8463   -2.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5290   -2.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8480   -3.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5967   -4.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0530   -3.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7764   -2.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4217   -3.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2236   -3.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 11  1  0  0  0  0 

+  1 21  1  0  0  0  0 

+  2 20  1  0  0  0  0 

+  2 23  1  0  0  0  0 

+  3 16  1  0  0  0  0 

+  3 26  1  0  0  0  0 

+  4 19  1  0  0  0  0 

+  4 27  1  0  0  0  0 

+  5 21  2  0  0  0  0 

+  6 23  2  0  0  0  0 

+  7 26  2  0  0  0  0 

+  8 27  2  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 15  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 14  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 17  2  0  0  0  0 

+ 14 20  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 22  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 24  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 25  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 28  1  0  0  0  0 

+ 27 29  1  0  0  0  0 

+ 28 51  1  0  0  0  0 

+ 28 52  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+ 29 54  1  0  0  0  0 

+ 29 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+213104

+

+> <PUBCHEM_COMPOUND_CID>

+213104

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+776

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QYZUGPWAGWFQNV-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+409.173667

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H27NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+409.43028

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+108

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+409.173667

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  14  311  12  316  22  318  24  319  25  3

+

+$$$$
+427386

+  CDK     0422161907

+

+ 34 35  0  0  0  0  0  0  0  0999 V2000

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+  1  6  1  0  0  0  0 

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+ 10 11  2  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 11 25  1  0  0  0  0 

+ 12 14  1  0  0  0  0 

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+ 12 27  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+M  CHG  1   3   1

+M  END

+> <cdk:Title>

+427386

+

+> <PUBCHEM_COMPOUND_CID>

+427386

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+252

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+2

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+7-(hydroxymethyl)-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+7-(hydroxymethyl)-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_NAME>

+7-(hydroxymethyl)-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+7-(hydroxymethyl)-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+7-methylol-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C11H20NO2/c1-2-5-12-6-3-9(8-13)11(12)10(14)4-7-12/h3,10-11,13-14H,2,4-8H2,1H3/q+1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IDEHUPSJHYFKDQ-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+198.149404

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C11H20NO2+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+198.282

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC[N+]12CCC(C1C(=CC2)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC[N+]12CCC(C1C(=CC2)CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+40.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+198.149404

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+14

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+3  9  34  15  36  18  3

+

+$$$$
+427628

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

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+ 14 35  1  0  0  0  0 

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+ 16 38  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 23  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

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+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+427628

+

+> <PUBCHEM_COMPOUND_CID>

+427628

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+618

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ASLANYWDKQVZPR-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+340.176013

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H26NO6+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+340.39144

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+340.176013

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  23  318  3  320  4  37  14  38  13  39  11  3

+

+$$$$
+427631

+  CDK     0422161907

+

+ 54 56  0  0  0  0  0  0  0  0999 V2000

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+    4.6559    0.8479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.8539    1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5220    0.3479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+427631

+

+> <PUBCHEM_COMPOUND_CID>

+427631

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+675

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAICAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H28NO6/c1-5-8-20-9-6-13-11-25-17(22)19(4,24)18(3,23)12(2)16(21)26-14(7-10-20)15(13)20/h5-6,12,14-15,23-24H,1,7-11H2,2-4H3/q+1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FYLKSHUMKIZBSG-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+366.191663

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H28NO6+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+366.42872

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)CC=C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)CC=C

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+366.191663

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  11  318  24  320  3  321  5  37  14  38  13  3

+

+$$$$
+427636

+  CDK     0422161907

+

+ 31 32  0  0  0  0  0  0  0  0999 V2000

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+ 13 27  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+M  CHG  1   3   1

+M  END

+> <cdk:Title>

+427636

+

+> <PUBCHEM_COMPOUND_CID>

+427636

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+239

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+2

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_NAME>

+4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+4-ethyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C10H18NO2/c1-2-11-5-3-8(7-12)10(11)9(13)4-6-11/h3,9-10,12-13H,2,4-7H2,1H3/q+1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+TYQRLCPSZPMNGS-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.9

+

+> <PUBCHEM_EXACT_MASS>

+184.133754

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C10H18NO2+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+184.25542

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC[N+]12CCC(C1C(=CC2)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[N+]12CCC(C1C(=CC2)CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+40.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+184.133754

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+13

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  33  9  34  10  3

+

+$$$$
+428743

+  CDK     0422161907

+

+ 50 51  0  0  0  0  0  0  0  0999 V2000

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+ 21 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+M  CHG  1   6   1

+M  END

+> <cdk:Title>

+428743

+

+> <PUBCHEM_COMPOUND_CID>

+428743

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+477

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid (7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(4-methyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid (7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H28NO5/c1-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17(4)8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,6-9H2,1-4H3/q+1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RQCPSSAEPWERKH-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+314.196748

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H28NO5+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+314.39722

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+87

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+314.196748

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  316  3  319  5  36  13  37  12  3

+

+$$$$
+442740

+  CDK     0422161907

+

+ 46 47  0  0  0  0  0  0  0  0999 V2000

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+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+M  END

+> <cdk:Title>

+442740

+

+> <PUBCHEM_COMPOUND_CID>

+442740

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+436

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAgQAHUAAH4ACbEAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+OMMHYUSJYAJBDU-BPGGGUHBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+299.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+299.3627

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OC1CCN2C1C(=CC2)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+90.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+299.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  614  2  518  5  57  22  5

+

+$$$$
+442742

+  CDK     0422161907

+

+ 62 63  0  0  0  0  0  0  0  0999 V2000

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+ 29 60  1  0  0  0  0 

+ 29 61  1  0  0  0  0 

+ 29 62  1  0  0  0  0 

+M  END

+> <cdk:Title>

+442742

+

+> <PUBCHEM_COMPOUND_CID>

+442742

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+699

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-(2-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S,8R)-7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/t14-,16-,17+,21-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QHOZSLCIKHUPSU-WGVRVLLMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+411.225702

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H33NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+411.48922

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C(C)C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+106

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+411.225702

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  525  28  117  3  519  5  59  30  5

+

+$$$$
+494923

+  CDK     0422161907

+

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+ 28 53  1  0  0  0  0 

+ 28 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+M  END

+> <cdk:Title>

+494923

+

+> <PUBCHEM_COMPOUND_CID>

+494923

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+743

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-hydroxy-2,4-dimethyl-5-oxo-3-oxolanecarboxylic acid [7-(2-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,4-dimethyl-3-oxidanyl-5-oxidanylidene-oxolane-3-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-hydroxy-5-keto-2,4-dimethyl-tetrahydrofuran-3-carboxylic acid [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LZKFLVDOCDILCY-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+393.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+393.43088

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+393.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  30  317  20  318  40  319  41  325  27  19  29  3

+

+$$$$
+522876

+  CDK     0422161907

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

+    4.5743    0.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0698    0.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9270    0.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7126   -1.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.6481   -2.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8344    2.5276    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.8344    1.5276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.8834    1.2186    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.2956    2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8834    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7806    1.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7806    2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3642    2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0913    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5962    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3804   -0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563   -1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3090   -1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3590   -1.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6696   -2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0268   -0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   11.0053   -0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8355    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0438    1.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8348    2.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8348    1.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1355    3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3464    3.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3180    3.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5296    3.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9842    2.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4775    0.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0707   -0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4956   -2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3712   -2.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4170   -1.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8942   -0.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0558   -2.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6491   -2.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4103   -1.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8084   -2.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5897   -2.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.8342    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.8775   -1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.6120   -0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.1332    0.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.8407   -2.8366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

+  1 15  1  0  0  0  0 

+  2 14  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  3 15  2  0  0  0  0 

+  4 17  2  0  0  0  0 

+  5 21  1  0  0  0  0 

+  5 49  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 12  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 25  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 26  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+  9 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 11 13  2  0  0  0  0 

+ 11 14  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 19  2  3  0  0  0 

+ 17 20  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 23  2  3  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+522876

+

+> <PUBCHEM_COMPOUND_CID>

+522876

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+590

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAHUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-(hydroxymethyl)-2-butenoic acid [7-(2-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-methylolbut-2-enoic acid [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GOENJWUGVSLZDQ-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+335.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+335.3948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+335.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  19  120  23  17  25  38  26  3

+

+$$$$
+610955

+  CDK     0422161907

+

+ 82 83  0  0  0  0  0  0  0  0999 V2000

+    2.9782    0.5248    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0

+    8.0062   -2.4529    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0

+   11.0086   -1.9884    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563    0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4518    0.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5347   -1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0301   -1.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.2164    2.9928    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.2164    1.9928    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+ 33 77  1  0  0  0  0 

+ 33 78  1  0  0  0  0 

+ 33 79  1  0  0  0  0 

+M  END

+> <cdk:Title>

+610955

+

+> <PUBCHEM_COMPOUND_CID>

+610955

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+723

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+12

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAGEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid (7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid (7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C24H49NO5Si3/c1-18(2)24(30-33(10,11)12,19(3)28-31(4,5)6)23(26)27-17-20-13-15-25-16-14-21(22(20)25)29-32(7,8)9/h13,18-19,21-22H,14-17H2,1-12H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BNOZTCHGOQKVFR-UHFFFAOYSA-N

+

+> <PUBCHEM_EXACT_MASS>

+515.291853

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C24H49NO5Si3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+515.90606

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+57.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+515.291853

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  14  318  19  320  27  311  4  3

+

+$$$$
+636922

+  CDK     0422161907

+

+ 42 43  0  0  0  0  0  0  0  0999 V2000

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+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+M  END

+> <cdk:Title>

+636922

+

+> <PUBCHEM_COMPOUND_CID>

+636922

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+393

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAGUAAGwACbIAPQQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2,3-dimethylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dimethyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2,3-dimethyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H23NO4/c1-9(2)14(3,18)13(17)19-8-10-4-6-15-7-5-11(16)12(10)15/h4,9,11-12,16,18H,5-8H2,1-3H3/t11-,12-,14+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+TZHAMNIFJHFPNN-BZPMIXESSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+269.162708

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H23NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+269.33672

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+70

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+269.162708

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+19

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  514  3  66  20  6

+

+$$$$
+638871

+  CDK     0422161907

+

+ 48 50  0  0  0  0  0  0  0  0999 V2000

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+    5.5504    0.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1437   -0.4739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.8780   -1.9369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.4709   -3.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0215   -2.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4277    0.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.7705   -0.8264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1685   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9498   -1.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+ 10  1  1  6  0  0  0 

+  1 24  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  2 20  1  0  0  0  0 

+  3 19  1  0  0  0  0 

+  3 21  1  0  0  0  0 

+ 16  4  1  1  0  0  0 

+  4 45  1  0  0  0  0 

+  5 20  2  0  0  0  0 

+  6 21  2  0  0  0  0 

+  7 24  2  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 26  1  6  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 15  2  0  0  0  0 

+ 13 17  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 22  1  1  0  0  0 

+ 18 37  1  0  0  0  0 

+ 19 23  1  6  0  0  0 

+ 19 38  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+638871

+

+> <PUBCHEM_COMPOUND_CID>

+638871

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+631

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-oxo-3-oxolanecarboxylic acid [(7R,8S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4S)-2,4-dimethyl-3-oxidanyl-5-oxidanylidene-oxolane-3-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3R,4S)-3-hydroxy-5-keto-2,4-dimethyl-tetrahydrofuran-3-carboxylic acid [(7R,8S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H23NO7/c1-9-15(20)24-10(2)17(9,22)16(21)23-8-12-4-6-18-7-5-13(14(12)18)25-11(3)19/h4,9-10,13-14,22H,5-8H2,1-3H3/t9-,10+,13-,14+,17-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MLBALSMBMWNBCE-WLNMDWPQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.3

+

+> <PUBCHEM_EXACT_MASS>

+353.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.36702

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC(C1(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C(=O)O[C@H]([C@]1(C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC(=O)C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  618  22  519  23  616  4  59  26  6

+

+$$$$
+638872

+  CDK     0422161907

+

+ 36 37  0  0  0  0  0  0  0  0999 V2000

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+    4.2026    0.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5628   -1.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4408    2.5061    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.4408    1.5061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.3871    1.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.3871    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9707    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4898    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4898    2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9020    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1808    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8936   -0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9155   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2463   -0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6064   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2756   -2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4420    0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9996    1.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9245    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.9529    3.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2820    2.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2024   -0.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7947    0.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3044    0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7071    0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8315    0.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7856   -0.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8148   -3.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6904   -3.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7363   -2.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  6  1  1  1  0  0  0 

+  1 29  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  3 13  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  7  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  9  1  0  0  0  0 

+  5 18  1  6  0  0  0 

+  6  8  1  0  0  0  0 

+  6 19  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  9 11  2  0  0  0  0 

+  9 12  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

+ 15 30  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+M  END

+> <cdk:Title>

+638872

+

+> <PUBCHEM_COMPOUND_CID>

+638872

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+373

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAGUAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-methyl-2-butenoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylbut-2-enoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VYUQPLFRNDQDHW-BTRLNGJCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+237.136493

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H19NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+237.29486

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+237.136493

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  55  18  6

+

+$$$$
+3033169

+  CDK     0422161907

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

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+    2.5909    0.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3765   -2.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4983    2.1438    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.4983    1.1438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.5472    0.8348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.9594    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5472    2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4445    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4445    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0281    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7552   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2601   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9511   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0228   -1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+  3 14  2  0  0  0  0 

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+  8 27  1  0  0  0  0 

+  9 28  1  0  0  0  0 

+  9 29  1  0  0  0  0 

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+ 11 31  1  0  0  0  0 

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+ 13 34  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

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+ 16 20  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 16 22  1  0  0  0  0 

+ 16 23  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 19 41  1  0  0  0  0 

+ 19 42  1  0  0  0  0 

+ 19 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

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+ 21 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+ 22 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+ 23 51  1  0  0  0  0 

+ 23 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+3033169

+

+> <PUBCHEM_COMPOUND_CID>

+3033169

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+510

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADjzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBAIAoQAHEAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,2-dimethylpropanoic acid [(7S,8R)-7-(2,2-dimethyl-1-oxopropoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,2-dimethylpropionic acid [(7S,8R)-7-pivaloyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO4/c1-17(2,3)15(20)22-11-12-7-9-19-10-8-13(14(12)19)23-16(21)18(4,5)6/h7,13-14H,8-11H2,1-6H3/t13-,14+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PIEVOKXIIFZVQL-UONOGXRCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.7

+

+> <PUBCHEM_EXACT_MASS>

+323.209658

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+323.42716

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+323.209658

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  56  24  5

+

+$$$$
+3038510

+  CDK     0422161907

+

+ 25 26  0  0  0  0  0  0  0  0999 V2000

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+    5.6867   -1.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1916   -1.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4298    1.0288    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0

+    4.4298    0.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.3760   -0.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    3.1697   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.1250    1.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4205    0.1141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  4  1  1  1  0  0  0 

+  6  2  1  1  0  0  0 

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+  3 25  1  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  7  1  0  0  0  0 

+  4  9  1  0  0  0  0 

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+  5 13  1  6  0  0  0 

+  6  8  1  0  0  0  0 

+  6 14  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 15  1  0  0  0  0 

+  7 16  1  0  0  0  0 

+  8 17  1  0  0  0  0 

+  8 18  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 19  1  0  0  0  0 

+  9 20  1  0  0  0  0 

+ 10 11  2  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 11 21  1  0  0  0  0 

+ 12 22  1  0  0  0  0 

+ 12 23  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   4   1

+M  END

+> <cdk:Title>

+3038510

+

+> <PUBCHEM_COMPOUND_CID>

+3038510

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+228

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADDzhgAYAAAMQAgCAAiBCAACAAAAgAAAgCAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,4R,8R)-7-(hydroxymethyl)-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,4R,8R)-7-methylol-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C8H13NO3/c10-5-6-1-3-9(12)4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-,9+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VUMAFSXBFDKENO-HLTSFMKQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.8

+

+> <PUBCHEM_EXACT_MASS>

+171.089543

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C8H13NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+171.19372

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1C[N+]2(CC=C(C2C1O)CO)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1C[N@+]2(CC=C([C@@H]2[C@@H]1O)CO)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+58.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+171.089543

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+12

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+4  1  56  2  55  13  6

+

+$$$$
+3080172

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

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+ 23 25  2  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+3080172

+

+> <PUBCHEM_COMPOUND_CID>

+3080172

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+548

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgIECAAADH7hmCYyCIMQBgCIAiDSCAKCAAAgBQAoiAFICogLNjKBtxCGcAAmwAGbuAfYyOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(4-chlorophenyl)-2-hydroxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-(4-chlorophenyl)-2-hydroxybutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(4-chlorophenyl)-2-hydroxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(4-chlorophenyl)-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-(4-chlorophenyl)-2-hydroxy-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H22ClNO5/c1-2-18(23,13-3-5-14(19)6-4-13)17(22)25-11-12-7-9-20(24)10-8-15(21)16(12)20/h3-7,15-16,21,23H,2,8-11H2,1H3/t15-,16-,18-,20?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WJZFYHPQCSJQRO-UWOBQLFRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+367.11865

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H22ClNO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+367.82398

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@@](C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)O)[O-])O

+

+> <PUBCHEM_CACTVS_TPSA>

+84.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+367.11865

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+19  21  819  22  87  2  321  23  822  24  823  25  824  25  89  3  517  5  58  26  6

+

+$$$$
+3085052

+  CDK     0422161907

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

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+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+3085052

+

+> <PUBCHEM_COMPOUND_CID>

+3085052

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+633

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADnzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPabggPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-5-16(2)14(20)25-12-7-9-19-8-6-11(13(12)19)10-24-15(21)17(3,22)18(16,4)23/h6,12-13,22-23H,5,7-10H2,1-4H3/t12?,13-,16?,17?,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UWVWNXIKNRJZDC-VKYMYMNISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1(C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC1(C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  19  312  22  316  24  38  26  69  27  3

+

+$$$$
+3086069

+  CDK     0422161907

+

+ 65 67  0  0  0  0  0  0  0  0999 V2000

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+ 32 63  1  0  0  0  0 

+M  END

+> <cdk:Title>

+3086069

+

+> <PUBCHEM_COMPOUND_CID>

+3086069

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+809

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+10

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO9/c1-11(2)21(28)13(5)31-18(25)17(24)22(29,12(3)4)20(27)32-15-7-9-23-8-6-14(16(15)23)10-30-19(21)26/h6,11-13,15-17,24,28-29H,7-10H2,1-5H3/t13-,15-,16-,17+,21+,22-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SHUMEODPCRJUBC-JLWRCLLRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+455.215532

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+455.49872

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C(C(=O)O1)O)(C(C)C)O)(C(C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@]([C@H](C(=O)O1)O)(C(C)C)O)(C(C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+143

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+455.215532

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+3

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  33  512  34  524  30  519  3  521  5  623  7  5

+

+$$$$
+3360000

+  CDK     0422161907

+

+ 27 28  0  0  0  0  0  0  0  0999 V2000

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+ 12 27  1  0  0  0  0 

+M  END

+> <cdk:Title>

+3360000

+

+> <PUBCHEM_COMPOUND_CID>

+3360000

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+203

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMABgCAAiBCAACAAAAgAAAACAAIAAgCFAIAoQAEUAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_NAME>

+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C9H15NO2/c1-12-6-7-2-4-10-5-3-8(11)9(7)10/h2,8-9,11H,3-6H2,1H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MQRWVGJHYQMLSE-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.8

+

+> <PUBCHEM_EXACT_MASS>

+169.110279

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C9H15NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+169.2209

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+COCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+COCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+32.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+169.110279

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+12

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+4  13  35  14  3

+

+$$$$
+5036864

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

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+ 15 18  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 22  2  3  0  0  0 

+ 19 20  2  3  0  0  0 

+ 19 23  1  0  0  0  0 

+ 20 36  1  0  0  0  0 

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+ 22 24  1  0  0  0  0 

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+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5036864

+

+> <PUBCHEM_COMPOUND_CID>

+5036864

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+662

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgLBBIAoQAHUAAGwACbsYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,9,14-15,22H,6-8,10H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UAYZNOYHWPOXJQ-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+333.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+333.37892

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+333.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  21  318  22  119  20  17  25  38  26  3

+

+$$$$
+5134178

+  CDK     0422161907

+

+ 48 49  0  0  0  0  0  0  0  0999 V2000

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+  1  7  1  0  0  0  0 

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+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

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+ 20 43  1  0  0  0  0 

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+ 20 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 21 47  1  0  0  0  0 

+ 21 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5134178

+

+> <PUBCHEM_COMPOUND_CID>

+5134178

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+407

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBYAoQAGUAAH4ACYIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-isopropyl-3-methoxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-(1-methoxyethyl)-3-methylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(1-methoxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(1-methoxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-isopropyl-3-methoxy-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO4/c1-10(2)14(11(3)20-4)16(19)21-9-12-5-7-17-8-6-13(18)15(12)17/h5,10-11,13-15,18H,6-9H2,1-4H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BIPHVKHCYZHDEO-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+297.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+297.38988

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC)C(=O)OCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C(C(C)OC)C(=O)OCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+59

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+297.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  314  15  316  20  36  10  3

+

+$$$$
+5255771

+  CDK     0422161907

+

+ 53 55  0  0  0  0  0  0  0  0999 V2000

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+ 13 21  1  0  0  0  0 

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+ 14 20  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

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+ 17 23  1  0  0  0  0 

+ 17 24  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 19 25  1  0  0  0  0 

+ 19 26  1  0  0  0  0 

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+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 25 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 26 48  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5255771

+

+> <PUBCHEM_COMPOUND_CID>

+5255771

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+633

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AAVMGRPGPSSZBQ-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+369.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+369.40948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+369.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  314  33  315  22  317  24  39  27  3

+

+$$$$
+5281721

+  CDK     0422161907

+

+ 36 37  0  0  0  0  0  0  0  0999 V2000

+    4.9344   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4299   -0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872    0.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1945    1.9538    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.1945    0.9538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.2435    0.6448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.6557    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2435    2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1407    0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1407    2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7244    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4514   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563   -0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6473   -1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3164   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6691   -1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.6311    0.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1949    1.8687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1949    1.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.8897    2.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3444    1.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8376   -0.3888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4308   -0.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6225   -1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8557   -2.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7313   -2.6691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7772   -1.7935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4775   -2.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4608   -0.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5851   -0.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5392   -1.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  6  1  1  1  0  0  0 

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+  2 12  1  0  0  0  0 

+  2 29  1  0  0  0  0 

+  3 13  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  8  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  9  1  0  0  0  0 

+  5 18  1  1  0  0  0 

+  6  7  1  0  0  0  0 

+  6 19  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  9 11  2  0  0  0  0 

+  9 12  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

+ 15 30  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281721

+

+> <PUBCHEM_COMPOUND_CID>

+5281721

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+373

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAHUAAGwACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-methyl-2-butenoic acid [(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylbut-2-enoic acid [(1S,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+TYGYPIIOOQNWBU-ZVRIXJHSSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+237.136493

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H19NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+237.29486

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+237.136493

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  55  18  5

+

+$$$$
+5318830

+  CDK     0422161907

+

+ 36 37  0  0  0  0  0  0  0  0999 V2000

+    8.0694    0.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.8126    1.3649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+    7.7588    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.8615    1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.2737    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+  6  1  1  1  0  0  0 

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+  2 13  1  0  0  0  0 

+  3 13  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  7  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  9  1  0  0  0  0 

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+  7  8  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  9 11  2  0  0  0  0 

+  9 12  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

+ 15 30  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5318830

+

+> <PUBCHEM_COMPOUND_CID>

+5318830

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+373

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAGUAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-methyl-2-butenoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylbut-2-enoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VYUQPLFRNDQDHW-YKSZOPSQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+237.136493

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H19NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+237.29486

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OCC1=CCN2C1[C@@H](CC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+237.136493

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  55  18  3

+

+$$$$
+5319875

+  CDK     0422161907

+

+ 46 48  0  0  0  0  0  0  0  0999 V2000

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+ 15  3  1  6  0  0  0 

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+ 13 31  1  0  0  0  0 

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+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 20  1  1  0  0  0 

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+ 16 22  1  0  0  0  0 

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+ 17 23  1  6  0  0  0 

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+ 18 35  1  0  0  0  0 

+ 20 36  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

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+ 22 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5319875

+

+> <PUBCHEM_COMPOUND_CID>

+5319875

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+575

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11?,12+,15+,16+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QVCMHGGNRFRMAD-LUCYYHCESA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+325.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+325.35692

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@]1(C)O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+325.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  20  516  33  617  23  615  3  617  4  58  24  59  25  3

+

+$$$$
+5319976

+  CDK     0422161907

+

+ 58 59  0  0  0  0  0  0  0  0999 V2000

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+ 26 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+ 27 57  1  0  0  0  0 

+ 27 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5319976

+

+> <PUBCHEM_COMPOUND_CID>

+5319976

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+640

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17?,20-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MVWPTZQHBOWRTF-YUZHPXNTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+381.215138

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+381.46324

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+381.215138

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  616  3  620  4  68  28  3

+

+$$$$
+5320165

+  CDK     0422161907

+

+ 46 48  0  0  0  0  0  0  0  0999 V2000

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+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5320165

+

+> <PUBCHEM_COMPOUND_CID>

+5320165

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+567

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACbIYPYbAxOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H23NO5/c1-3-11-8-10(2)15(19)17(21)22-9-12-4-6-18-7-5-13(14(12)18)23-16(11)20/h3-4,10,13-15,19H,5-9H2,1-2H3/b11-3+/t10?,13-,14?,15?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GDNOZPZFNGELHS-XUAFSZMQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+321.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+321.36822

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC(C(C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+321.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  35  318  38  37  24  38  25  5

+

+$$$$
+5321160

+  CDK     0422161907

+

+ 53 55  0  0  0  0  0  0  0  0999 V2000

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+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5321160

+

+> <PUBCHEM_COMPOUND_CID>

+5321160

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+635

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)25-8-12-4-6-19-7-5-13(14(12)19)26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13-,14?,17?,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KFGFNKWTWZSZML-AUBWXPIGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+369.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+369.40948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1(C)O)(CO)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C(C(C(=O)OCC2=CCN3C2[C@@H](CC3)OC(=O)C1(C)O)(CO)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+369.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  515  22  516  36  317  24  319  26  39  27  3

+

+$$$$
+5368830

+  CDK     0422161907

+

+ 50 51  0  0  0  0  0  0  0  0999 V2000

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+ 25 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5368830

+

+> <PUBCHEM_COMPOUND_CID>

+5368830

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+607

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAHUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-(hydroxymethyl)-2-butenoic acid [7-[(E)-4-hydroxy-3-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-[(E)-4-hydroxy-3-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-[(E)-3-methyl-4-oxidanyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylolbut-2-enoic acid [7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-3-13(10-21)18(23)24-11-14-4-6-19-7-5-15(17(14)19)25-16(22)8-12(2)9-20/h3-4,8,15,17,20-21H,5-7,9-11H2,1-2H3/b12-8+,13-3-

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UXGHWAJPUICCQU-XRCLVCGOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(CO)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/CO)\C(=O)OCC1=CCN2C1C(CC2)OC(=O)/C=C(\C)/CO

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  26  39  27  3

+

+$$$$
+5379437

+  CDK     0422161907

+

+ 65 67  0  0  0  0  0  0  0  0999 V2000

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+ 21 26  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

+ 22 27  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 28  2  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+ 27 55  1  0  0  0  0 

+ 28 29  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 29 57  1  0  0  0  0 

+ 29 58  1  0  0  0  0 

+ 29 59  1  0  0  0  0 

+ 30 32  1  0  0  0  0 

+ 31 33  1  0  0  0  0 

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+ 32 62  1  0  0  0  0 

+ 33 63  1  0  0  0  0 

+ 33 64  1  0  0  0  0 

+ 33 65  1  0  0  0  0 

+M  CHG  1  10   1

+M  END

+> <cdk:Title>

+5379437

+

+> <PUBCHEM_COMPOUND_CID>

+5379437

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+940

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHUAAH4ACbMYP6bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H32NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19,29H,9-12H2,1-6H3/q+1/b17-7+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UJFFAMMZKASLBJ-REZTVBANSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+466.207707

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H32NO9+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+466.50148

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+125

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+466.207707

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  310  17  312  34  321  26  322  48  324  49  3

+

+$$$$
+5566367

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

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+    5.4255    1.6522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.5787    1.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.8842    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.6900   -1.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

+  1 15  1  0  0  0  0 

+  2 14  1  0  0  0  0 

+  2 18  1  0  0  0  0 

+  3 15  2  0  0  0  0 

+ 16  4  1  1  0  0  0 

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+  5 18  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

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+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 25  1  6  0  0  0 

+  8  9  1  0  0  0  0 

+  8 26  1  1  0  0  0 

+  9 10  1  0  0  0  0 

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+ 10 29  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

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+ 12 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

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+ 15 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 22  2  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 20 23  2  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5566367

+

+> <PUBCHEM_COMPOUND_CID>

+5566367

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+650

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15+,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FCEVNJIUIMLVML-JUJGQFIESA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+333.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+333.37892

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/CC(=C)[C@](C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+333.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  4  57  25  68  26  5

+

+$$$$
+5969895

+  CDK     0422161907

+

+ 48 50  0  0  0  0  0  0  0  0999 V2000

+    4.2496    0.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7897    0.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5369    0.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5205   -2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6557   -1.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1678   -2.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.0964    2.0008    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+    7.3282   -3.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 16  1  0  0  0  0 

+  2 15  1  0  0  0  0 

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+  8 26  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 27  1  0  0  0  0 

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+ 11 30  1  0  0  0  0 

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+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 23  2  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 21 24  2  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 23 25  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 25 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5969895

+

+> <PUBCHEM_COMPOUND_CID>

+5969895

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+667

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SVCNNZDUGWLODJ-KGVSQERTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  4  38  12  39  10  3

+

+$$$$
+6104648

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

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+    3.1570   -3.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 16  1  0  0  0  0 

+  2  7  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 21  1  0  0  0  0 

+  4 18  1  0  0  0  0 

+  4 47  1  0  0  0  0 

+  5 16  2  0  0  0  0 

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+  7  8  1  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  8 26  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

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+ 13 15  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 23  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 20 24  2  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+6104648

+

+> <PUBCHEM_COMPOUND_CID>

+6104648

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+656

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PLGBHVNNYDZWGZ-UUILKARUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+90.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  22  37  2  318  4  38  13  39  11  3

+

+$$$$
+6254547

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

+    4.2496    0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7897   -0.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5369    0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2018   -2.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6557   -1.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964    2.6299    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0964    1.6522    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.2496    1.1634    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.5551    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.1570   -2.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

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+  9 10  1  0  0  0  0 

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+ 10 29  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

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+ 11 14  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 22  2  0  0  0  0 

+ 19 20  2  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 20 36  1  0  0  0  0 

+ 21 37  1  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6254547

+

+> <PUBCHEM_COMPOUND_CID>

+6254547

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+662

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgLBBIAoQAHUAAGwACbsYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,9,14-15,22H,6-8,10H2,1-3H3/b11-9-,12-4+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UAYZNOYHWPOXJQ-PAPFAYTFSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+333.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+333.37892

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C=C(/C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)\C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+333.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  21  37  25  38  26  3

+

+$$$$
+6351912

+  CDK     0422161907

+

+ 62 63  0  0  0  0  0  0  0  0999 V2000

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+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 25 27  1  0  0  0  0 

+ 25 28  2  0  0  0  0 

+ 26 53  1  0  0  0  0 

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+ 29 60  1  0  0  0  0 

+ 29 61  1  0  0  0  0 

+ 29 62  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6351912

+

+> <PUBCHEM_COMPOUND_CID>

+6351912

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+699

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17-,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QHOZSLCIKHUPSU-ONYQYTMASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+411.225702

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H33NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+411.48922

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+106

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+411.225702

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  617  3  519  5  69  30  5

+

+$$$$
+6429351

+  CDK     0422161907

+

+ 30 31  0  0  0  0  0  0  0  0999 V2000

+    5.8041   -0.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3090   -0.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5472    1.5550    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.5472    0.5550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.4935    0.2503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.0771    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4935    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5962    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5962    1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0084    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7826   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5483   -0.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1060    0.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5379    0.6403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5379    1.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0308    2.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2424    2.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8484    2.4304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0592    2.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3884    1.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3088   -1.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9011   -0.7913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6548   -1.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3893   -1.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9105   -0.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4103   -1.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8084   -2.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5897   -2.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  5  1  1  1  0  0  0 

+  1 12  1  0  0  0  0 

+  2 11  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  3  4  1  0  0  0  0 

+  3  7  1  0  0  0  0 

+  3  9  1  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  8  1  0  0  0  0 

+  4 14  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5 15  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 16  1  0  0  0  0 

+  6 17  1  0  0  0  0 

+  7 18  1  0  0  0  0 

+  7 19  1  0  0  0  0 

+  8 10  2  0  0  0  0 

+  8 11  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 20  1  0  0  0  0 

+  9 21  1  0  0  0  0 

+ 10 22  1  0  0  0  0 

+ 11 23  1  0  0  0  0 

+ 11 24  1  0  0  0  0 

+ 12 25  1  0  0  0  0 

+ 12 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6429351

+

+> <PUBCHEM_COMPOUND_CID>

+6429351

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+215

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCAAMABACAAiBCAACAAAAgAAAACAAIAAgCBAIAoQAFEAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_NAME>

+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R)-1-methoxy-7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C10H17NO2/c1-12-7-8-3-5-11-6-4-9(13-2)10(8)11/h3,9-10H,4-7H2,1-2H3/t9-,10?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NTHXXXBCILAZIH-YHMJZVADSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.2

+

+> <PUBCHEM_EXACT_MASS>

+183.125929

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C10H17NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+183.24748

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+COCC1=CCN2C1C(CC2)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+COCC1=CCN2C1[C@@H](CC2)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+21.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+183.125929

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+13

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+5  1  54  14  3

+

+$$$$
+6429352

+  CDK     0422161907

+

+ 42 43  0  0  0  0  0  0  0  0999 V2000

+    3.6473    0.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1427    0.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    0.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0998   -0.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7856   -1.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7211   -2.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9074    2.5276    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.9074    1.5276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.9563    1.2186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.3685    2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536    1.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536    2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4372    2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1642    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6691    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4534   -0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4319   -1.0906    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    2.3601   -0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.7426   -2.0411    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    8.0747   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9084    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3947    0.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9078    2.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9078    1.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2085    3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4194    3.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3910    3.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6025    3.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0572    2.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5504    0.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1437   -0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1678   -0.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7705   -0.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1685   -1.4811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9498   -1.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3102   -1.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6133   -2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6607   -3.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5362   -3.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7064   -0.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.9137   -2.8366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  9  1  1  6  0  0  0 

+  1 16  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  3 16  2  0  0  0  0 

+  4 18  1  0  0  0  0 

+  4 41  1  0  0  0  0 

+  5 17  2  0  0  0  0 

+  6 20  1  0  0  0  0 

+  6 42  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 33  1  0  0  0  0 

+ 19 34  1  0  0  0  0 

+ 19 35  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6429352

+

+> <PUBCHEM_COMPOUND_CID>

+6429352

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+449

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxybutanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dihydroxybutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dihydroxybutyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H21NO6/c1-8(16)13(18)14(19)20-7-10-3-5-15-6-4-11(12(10)15)21-9(2)17/h3,8,11-13,16,18H,4-7H2,1-2H3/t8?,11-,12?,13?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NSVBJEHUKQDBMA-AWKBJPOTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1

+

+> <PUBCHEM_EXACT_MASS>

+299.136887

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H21NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+299.31964

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+299.136887

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  618  33  320  37  38  22  3

+

+$$$$
+6429354

+  CDK     0422161907

+

+ 44 45  0  0  0  0  0  0  0  0999 V2000

+    3.6473    0.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1427    0.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    0.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0998   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7856   -1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9074    2.5020    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.9074    1.5020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.9563    1.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.3685    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4372    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1642    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6691    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4534   -0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.8489   -1.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+ 14 32  1  0  0  0  0 

+ 15 19  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

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+ 20 41  1  0  0  0  0 

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+ 20 43  1  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6429354

+

+> <PUBCHEM_COMPOUND_CID>

+6429354

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+445

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAHUAAGwACbIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-3-methylbutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-3-methyl-butyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H23NO5/c1-9(2)14(18)15(19)20-8-11-4-6-16-7-5-12(13(11)16)21-10(3)17/h4,9,12-14,18H,5-8H2,1-3H3/t12-,13?,14?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+OTEHYFUSZSWPPU-IYXRBSQSSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+297.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+297.34682

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+297.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  617  33  37  22  3

+

+$$$$
+6429355

+  CDK     0422161907

+

+ 43 44  0  0  0  0  0  0  0  0999 V2000

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+ 19 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6429355

+

+> <PUBCHEM_COMPOUND_CID>

+6429355

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+418

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBBIAoQAHEAAGwACYIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-methylbutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-methylbutyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H23NO4/c1-4-10(2)15(18)19-9-12-5-7-16-8-6-13(14(12)16)20-11(3)17/h5,10,13-14H,4,6-9H2,1-3H3/t10?,13-,14?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+TXLFMEAPKXAGPH-IWXRYERYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+281.162708

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H23NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+281.34742

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+281.162708

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  615  32  36  21  3

+

+$$$$
+6429356

+  CDK     0422161907

+

+ 29 30  0  0  0  0  0  0  0  0999 V2000

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+    3.4194    2.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3910    2.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6025    2.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0572    1.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5504   -0.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1437   -1.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3354   -1.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7705   -1.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1685   -2.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9498   -2.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  6  1  1  6  0  0  0 

+  1 13  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 26  1  0  0  0  0 

+  3 13  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  8  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  9  1  0  0  0  0 

+  5 15  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 16  1  0  0  0  0 

+  7  8  1  0  0  0  0 

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+  7 18  1  0  0  0  0 

+  8 19  1  0  0  0  0 

+  8 20  1  0  0  0  0 

+  9 11  2  0  0  0  0 

+  9 12  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 21  1  0  0  0  0 

+ 10 22  1  0  0  0  0 

+ 11 23  1  0  0  0  0 

+ 12 24  1  0  0  0  0 

+ 12 25  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 27  1  0  0  0  0 

+ 14 28  1  0  0  0  0 

+ 14 29  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6429356

+

+> <PUBCHEM_COMPOUND_CID>

+6429356

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+275

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAAgCFAIAgQAHUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C10H15NO3/c1-7(13)14-9-3-5-11-4-2-8(6-12)10(9)11/h2,9-10,12H,3-6H2,1H3/t9-,10?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HMVVLENFARUUJW-YHMJZVADSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+197.105193

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C10H15NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+197.231

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=O)OC1CCN2C1C(=CC2)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=O)O[C@@H]1CCN2C1C(=CC2)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+197.105193

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+14

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  65  15  3

+

+$$$$
+6431047

+  CDK     0422161907

+

+ 64 65  0  0  0  0  0  0  0  0999 V2000

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+    8.4299    0.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.9253    0.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.6761   -0.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.0727   -0.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+  7 22  2  0  0  0  0 

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+  9 10  1  0  0  0  0 

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+  9 15  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 14  1  0  0  0  0 

+ 10 32  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 33  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 34  1  0  0  0  0 

+ 12 35  1  0  0  0  0 

+ 13 36  1  0  0  0  0 

+ 13 37  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 15 39  1  0  0  0  0 

+ 16 40  1  0  0  0  0 

+ 17 41  1  0  0  0  0 

+ 17 42  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 20 25  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 22 26  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 26 28  2  0  0  0  0 

+ 27 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+ 27 57  1  0  0  0  0 

+ 28 30  1  0  0  0  0 

+ 28 58  1  0  0  0  0 

+ 29 31  1  0  0  0  0 

+ 30 62  1  0  0  0  0 

+ 30 63  1  0  0  0  0 

+ 30 64  1  0  0  0  0 

+ 31 59  1  0  0  0  0 

+ 31 60  1  0  0  0  0 

+ 31 61  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6431047

+

+> <PUBCHEM_COMPOUND_CID>

+6431047

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+786

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetoxyethyl)-2,3-dihydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoic acid [(7R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetyloxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-(1-acetoxyethyl)-2,3-dihydroxy-3-methyl-butyric acid [(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO8/c1-7-13(2)19(25)31-17-9-11-23-10-8-16(18(17)23)12-29-20(26)22(28,21(5,6)27)14(3)30-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7-/t14?,17-,18?,22?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LHYJPODIMQKZHJ-FJWBOZQWSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+439.220617

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+439.49932

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+123

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+439.220617

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  610  32  318  19  320  43  3

+

+$$$$
+6431048

+  CDK     0422161907

+

+ 51 52  0  0  0  0  0  0  0  0999 V2000

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+    8.0698    0.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9270    0.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7126   -1.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0268   -0.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.6481   -2.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8344    2.5276    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.8344    1.5276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.8834    1.2186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.2956    2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8834    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+   10.8407   -2.8366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  9  1  1  6  0  0  0 

+  1 16  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 20  1  0  0  0  0 

+  3 16  2  0  0  0  0 

+  4 20  2  0  0  0  0 

+  5 21  1  0  0  0  0 

+  5 50  1  0  0  0  0 

+  6 23  1  0  0  0  0 

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+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 25  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

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+ 11 30  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 19 41  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 21 23  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6431048

+

+> <PUBCHEM_COMPOUND_CID>

+6431048

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+505

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-methylbutanoic acid [(1R)-7-[(2,3-dihydroxy-1-oxobutoxy)methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R)-7-[2,3-bis(oxidanyl)butanoyloxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-methylbutyric acid [(1R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H27NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h5,10-11,13-15,19-20H,4,6-9H2,1-3H3/t10?,11?,13-,14?,15?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+URBUCYRYSVLIOW-WAMZBAIXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+341.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+341.39938

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+341.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  617  36  321  42  323  46  38  25  3

+

+$$$$
+6433648

+  CDK     0422161907

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+    6.7897   -0.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5205   -2.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5369    0.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.1678   -3.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964    2.6117    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0964    1.6340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.2496    1.1452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.0765    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5551    2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0318    2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9430    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6401    2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9430    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.6481   -2.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5842   -2.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1478   -3.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  1 10  1  0  0  0  0 

+  1 17  1  0  0  0  0 

+  2  8  1  0  0  0  0 

+  3 16  1  0  0  0  0 

+  3 22  1  0  0  0  0 

+ 19  4  1  6  0  0  0 

+  4 47  1  0  0  0  0 

+  5 17  2  0  0  0  0 

+  6 22  2  0  0  0  0 

+  7 23  1  0  0  0  0 

+  7 48  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 14  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 28  1  1  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 14 15  2  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 24  1  1  0  0  0 

+ 18 38  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 25  2  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+6433648

+

+> <PUBCHEM_COMPOUND_CID>

+6433648

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+673

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15?,18-,19?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IDIMIWQPUHURPV-DNARFOBXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+367.163102

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+367.3936

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC1=O)[O-])(CO)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+367.163102

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  518  24  58  2  319  4  69  14  3

+

+$$$$
+6433995

+  CDK     0422161907

+

+ 55 57  0  0  0  0  0  0  0  0999 V2000

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+ 27 52  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+6433995

+

+> <PUBCHEM_COMPOUND_CID>

+6433995

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+717

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CRWHRMSWJOLABX-YIXHJXPBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.2

+

+> <PUBCHEM_EXACT_MASS>

+382.186577

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H28NO7+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+382.42812

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(CO)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(CO)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+113

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+382.186577

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  310  12  320  25  319  5  38  15  3

+

+$$$$
+6437833

+  CDK     0422161907

+

+ 57 59  0  0  0  0  0  0  0  0999 V2000

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+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+6437833

+

+> <PUBCHEM_COMPOUND_CID>

+6437833

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+831

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAICAFIAEgLBBIAoQQHUAAHwACbsYPwQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H28NO7/c1-6-15-11-13(2)20(4,29-14(3)23)19(25)27-12-16-7-9-22(5)10-8-17(21(16,22)26)28-18(15)24/h6-7,11,13,17,26H,1,8-10,12H2,2-5H3/q+1/b15-11+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NEHWGXHBNGZJNY-RVDMUPIBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+406.186577

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H28NO7+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+406.44952

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)O)C)C=C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1/C=C(/C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)O)C)\C=C

+

+> <PUBCHEM_CACTVS_TPSA>

+99.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+406.186577

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  311  32  319  24  322  44  38  15  3

+

+$$$$
+6437851

+  CDK     0422161907

+

+ 54 56  0  0  0  0  0  0  0  0999 V2000

+    4.7545    0.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2496   -0.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.5369   -0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2018   -3.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6557   -2.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964    2.2630    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0964    1.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+    4.4555    3.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.1570   -3.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  8  1  1  1  0  0  0 

+  1 38  1  0  0  0  0 

+  2  9  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  3 16  1  0  0  0  0 

+  3 22  1  0  0  0  0 

+  4 17  2  0  0  0  0 

+ 18  5  1  6  0  0  0 

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+  7  8  1  0  0  0  0 

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+  8  9  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 27  1  1  0  0  0 

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+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

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+ 17 20  1  0  0  0  0 

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+ 18 22  1  0  0  0  0 

+ 18 23  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 24  1  1  0  0  0 

+ 19 41  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 25  2  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+6437851

+

+> <PUBCHEM_COMPOUND_CID>

+6437851

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+700

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAHwACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H28NO6/c1-5-13-10-12(2)18(3,23)17(22)25-11-14-6-8-20(4)9-7-15(19(14,20)24)26-16(13)21/h5-6,12,15,23-24H,7-11H2,1-4H3/q+1/b13-5+/t12-,15-,18-,19+,20?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SRADQUKTDOQMGD-YOEBTBIFSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.3

+

+> <PUBCHEM_EXACT_MASS>

+366.191663

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H28NO6+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+366.42872

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@]2([C@@H](CC3)OC1=O)O)C)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+366.191663

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  519  24  518  5  67  14  39  27  5

+

+$$$$
+6440495

+  CDK     0422161907

+

+ 59 60  0  0  0  0  0  0  0  0999 V2000

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+ 22 27  2  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 27 55  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+ 28 58  1  0  0  0  0 

+ 28 59  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+6440495

+

+> <PUBCHEM_COMPOUND_CID>

+6440495

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+686

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [7-[(E)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MTHHNSCIBYQVSB-AWNIVKPZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+397.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+397.46264

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+397.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  30  318  19  38  2  321  41  39  29  3

+

+$$$$
+6440559

+  CDK     0422161907

+

+ 49 51  0  0  0  0  0  0  0  0999 V2000

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+ 16  3  1  6  0  0  0 

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+  7 25  1  6  0  0  0 

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+  8 26  1  6  0  0  0 

+  9 10  1  0  0  0  0 

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+  9 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

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+ 12 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

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+ 15 21  1  1  0  0  0 

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+ 16 19  1  0  0  0  0 

+ 16 22  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

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+ 18 23  1  0  0  0  0 

+ 20 23  2  0  0  0  0 

+ 20 24  1  0  0  0  0 

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+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6440559

+

+> <PUBCHEM_COMPOUND_CID>

+6440559

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+611

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIQPYSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h4,9,12,14,16,22H,5-8,10H2,1-3H3/b11-9+/t12-,14-,16-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VDHBZYVHRJQOLV-JHKFPADBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+335.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+335.3948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C/C(=C/C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+335.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  21  516  3  67  25  68  26  6

+

+$$$$
+6440796

+  CDK     0422161907

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

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+ 23 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6440796

+

+> <PUBCHEM_COMPOUND_CID>

+6440796

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+590

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAHUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-(hydroxymethyl)-2-butenoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylolbut-2-enoic acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4+,13-5-/t15-,16-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GOENJWUGVSLZDQ-VWZNVZDASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+335.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+335.3948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+335.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  67  25  5

+

+$$$$
+6440923

+  CDK     0422161907

+

+ 48 51  0  0  0  0  0  0  0  0999 V2000

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+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6440923

+

+> <PUBCHEM_COMPOUND_CID>

+6440923

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+685

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-3-11-8-18(10-24-18)17(2,22)16(21)23-9-12-4-6-19-7-5-13(14(12)19)25-15(11)20/h3-4,13-14,22H,5-10H2,1-2H3/b11-3-

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GIZHBBIDFVTESC-JYOAFUTRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.2

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+88.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  13  311  4  38  12  39  16  3

+

+$$$$
+6441608

+  CDK     0422161907

+

+ 56 59  0  0  0  0  0  0  0  0999 V2000

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+ 30 31  1  0  0  0  0 

+ 30 55  1  0  0  0  0 

+ 31 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6441608

+

+> <PUBCHEM_COMPOUND_CID>

+6441608

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+713

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADDzhmAYwCIMABACIAiDSCACCAAAgAAAIiAAIAMgKJCKAsRCHMAAmwACYqYfQwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-3-phenyl-2-propenoic acid [(7R,8R)-7-[(E)-1-oxo-3-phenylprop-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-3-phenylacrylic acid [(7R,8R)-7-[(E)-3-phenylacryloyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C26H25NO4/c28-24(13-11-20-7-3-1-4-8-20)30-19-22-15-17-27-18-16-23(26(22)27)31-25(29)14-12-21-9-5-2-6-10-21/h1-15,23,26H,16-19H2/b13-11+,14-12+/t23-,26-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QQDVZNZRGUANIQ-ONCFZEHASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+4

+

+> <PUBCHEM_EXACT_MASS>

+415.178358

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C26H25NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+415.481

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC=C(C2C1OC(=O)C=CC3=CC=CC=C3)COC(=O)C=CC4=CC=CC=C4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC=C([C@@H]2[C@@H]1OC(=O)/C=C/C3=CC=CC=C3)COC(=O)/C=C/C4=CC=CC=C4

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+415.178358

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  619  21  819  22  821  24  822  25  823  26  823  27  824  28  825  28  826  29  827  30  829  31  830  31  86  32  5

+

+$$$$
+6442429

+  CDK     0422161907

+

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+ 31 62  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6442429

+

+> <PUBCHEM_COMPOUND_CID>

+6442429

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+741

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADXzhmAYyDoMABgCIAiDSCAKCAAAgIAAIiAFOCMgLNjaCsRKGcAAn4BGbuYfQwAAOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[1-[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]ethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[1-[(E)-3-(4-hydroxyphenyl)acryloyl]oxyethyl]-3-methyl-butyric acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C24H31NO7/c1-15(2)24(30,16(3)32-21(28)9-6-17-4-7-19(26)8-5-17)23(29)31-14-18-10-12-25-13-11-20(27)22(18)25/h4-10,15-16,20,22,26-27,30H,11-14H2,1-3H3/b9-6+/t16?,20-,22+,24-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XNECEVNOSPHNLL-HXJRXXGRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.9

+

+> <PUBCHEM_EXACT_MASS>

+445.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C24H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+445.50544

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC(=O)C=CC1=CC=C(C=C1)O)(C(=O)OCC2=CCN3C2C(CC3)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)[C@](C(C)OC(=O)/C=C/C1=CC=C(C=C1)O)(C(=O)OCC2=CCN3[C@H]2[C@H](CC3)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+445.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  620  23  327  28  827  29  828  30  829  31  817  3  530  32  831  32  89  33  6

+

+$$$$
+6442556

+  CDK     0422161907

+

+ 37 38  0  0  0  0  0  0  0  0999 V2000

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+ 18 37  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   5   1

+M  END

+> <cdk:Title>

+6442556

+

+> <PUBCHEM_COMPOUND_CID>

+6442556

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+415

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADDzhgAYCCAMQBgCIAiDSCACAAAAgAAAgCAEIAEgCFAIAoQAGUAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-methyl-2-butenoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylbut-2-enoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H19NO4/c1-3-9(2)13(16)18-8-10-4-6-14(17)7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12-,14?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HHIPTBVXCKBSAM-ZSXZLUMUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+253.131408

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H19NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+253.29426

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+64.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+253.131408

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+18

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+5  1  37  2  56  19  6

+

+$$$$
+6442559

+  CDK     0422161907

+

+ 65 67  0  0  0  0  0  0  0  0999 V2000

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+M  CHG  1  10   1

+M  END

+> <cdk:Title>

+6442559

+

+> <PUBCHEM_COMPOUND_CID>

+6442559

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+940

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHUAAH4ACbMYP6bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H32NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19,29H,9-12H2,1-6H3/q+1/b17-7-

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UJFFAMMZKASLBJ-IDUWFGFVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+466.207707

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H32NO9+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+466.50148

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+125

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+466.207707

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  310  17  312  34  321  26  322  48  324  49  3

+

+$$$$
+6442619

+  CDK     0422161907

+

+ 48 50  0  0  0  0  0  0  0  0999 V2000

+    4.2496   -0.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0754    3.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7897   -0.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5369   -0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2018   -3.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6557   -2.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964    2.2630    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0964    1.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.2496    0.7966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.0765    2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5551    1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0318    2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9430    0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6401    1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9430   -0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4030   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.7897   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9430   -2.1364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.2496   -2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2360   -2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5369   -2.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5370   -3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964    0.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4430    0.5283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2907    3.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5238    2.7885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0815    2.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1038    1.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5685    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7900    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2601    1.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3324   -0.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7310   -0.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8511   -2.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6481   -2.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7975   -2.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7976   -3.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6744   -3.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.8376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8007   -3.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6333   -0.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5594   -0.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.9170   -3.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5370   -3.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1570   -3.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 16  1  0  0  0  0 

+  2  7  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 18  1  0  0  0  0 

+  4 16  2  0  0  0  0 

+ 19  5  1  6  0  0  0 

+  5 43  1  0  0  0  0 

+  6 18  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  8 26  1  1  0  0  0 

+  9 11  1  0  0  0  0 

+  9 27  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 13 14  2  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 23  2  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 21 24  2  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 25  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+6442619

+

+> <PUBCHEM_COMPOUND_CID>

+6442619

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+696

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+COHUFMBRBUPZPA-HPHFTHPTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+90.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  2  319  5  68  26  59  27  5

+

+$$$$
+6443105

+  CDK     0422161907

+

+ 46 47  0  0  0  0  0  0  0  0999 V2000

+    4.5743    0.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0698   -0.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9270    0.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7126   -1.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8344    2.3606    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    3.2872   -1.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8344    1.3606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.8834    1.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.2956    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8834    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7806    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7806    2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3642    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0913    0.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5962   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3804   -1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3090   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3590   -1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0268   -0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6696   -2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.6481   -2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8355    0.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2710    0.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8348    2.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8348    1.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1355    3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3464    2.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3180    2.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5296    3.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9842    1.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4775    0.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.7020   -1.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.6950   -1.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4103   -2.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8084   -2.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5897   -2.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.4883   -0.9274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.4409   -0.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.5653   -0.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2556   -2.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.5203   -3.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.2548   -2.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.7760   -1.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  8  1  1  6  0  0  0 

+  1 15  1  0  0  0  0 

+  2 14  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  3 15  2  0  0  0  0 

+  4 16  2  0  0  0  0 

+  5  7  1  0  0  0  0 

+  5 10  1  0  0  0  0 

+  5 12  1  0  0  0  0 

+  6 15  1  0  0  0  0 

+  6 17  1  0  0  0  0 

+  6 34  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 23  1  1  0  0  0 

+  8  9  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 13  2  0  0  0  0 

+ 11 14  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 21  2  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6443105

+

+> <PUBCHEM_COMPOUND_CID>

+6443105

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+498

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB7OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQAAAADDzhgAYCCAPABACIAiDSGACAAAAgAAAACIEIAEkCBAIAoQAPEAAG1gCYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-methyl-2-butenoic acid [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylbut-2-enoic acid [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H24N2O4/c1-4-11(3)15(19)21-10-12-6-8-18-9-7-13(14(12)18)22-16(20)17-5-2/h4,6,13-14H,5,7-10H2,1-3H3,(H,17,20)/b11-4+/t13-,14-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JAYYBROXUNQCAZ-BAXJGOPVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+308.173607

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H24N2O4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+308.37276

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCNC(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+67.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+308.173607

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  67  23  5

+

+$$$$
+6556553

+  CDK     0422161907

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

+    4.3959   -0.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5298   -0.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1316    2.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3897    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3959    0.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2619   -0.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5836   -2.0663    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    3.5298   -1.7616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.5298   -0.7616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    2.5836   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3959   -2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8959    1.6044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.8959    1.6044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.1979   -3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3959    0.7384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.1867   -3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3959    2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3959    0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2619   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7284    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3959   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0859    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8959    3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3959    2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8370   -1.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4452    0.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0462   -0.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8346    0.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5391   -1.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5391   -0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2759    1.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6124   -3.5403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3329   -3.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6007   -3.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0859    1.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8819   -1.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4223   -2.3605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3850    2.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2446    2.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0719    1.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6372    1.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5138    1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5346    1.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3589    3.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2059    3.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4328    3.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3959    3.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7759    2.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3959    1.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6829    3.0041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6383    0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 19  1  0  0  0  0 

+  2 20  1  0  0  0  0 

+  2 22  1  0  0  0  0 

+ 14  3  1  1  0  0  0 

+  3 51  1  0  0  0  0 

+ 16  4  1  1  0  0  0 

+  4 52  1  0  0  0  0 

+  5 19  2  0  0  0  0 

+  6 22  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 15  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 26  1  6  0  0  0 

+  9 10  1  0  0  0  0 

+  9 27  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 17  2  0  0  0  0 

+ 12 20  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 18  1  1  0  0  0 

+ 13 19  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 21  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 22  1  0  0  0  0 

+ 16 23  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 18 24  1  0  0  0  0 

+ 18 25  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6556553

+

+> <PUBCHEM_COMPOUND_CID>

+6556553

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+617

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14+,17+,18-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SOODLZHDDSGRKL-HFGWPOCOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)[C@@H]1C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+13  18  514  3  516  4  58  26  69  27  5

+

+$$$$
+6708770

+  CDK     0422161907

+

+ 53 55  0  0  0  0  0  0  0  0999 V2000

+    3.7127    0.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2527    0.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9835   -2.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    0.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1188   -1.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8897   -3.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5594    3.2422    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.5594    2.2646    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.7127    1.7758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.0181    2.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5395    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4061    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4949    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1032    2.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4061    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4061   -1.1572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.5594   -0.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.7127   -1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8660    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6649   -2.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.6308   -2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.5446    3.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.1794    0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5594    0.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9394    0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2485   -2.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6849   -1.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3658   -2.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4631   -0.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3800   -2.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6200   -2.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4885   -3.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 19  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 21  1  0  0  0  0 

+ 16  3  1  6  0  0  0 

+  3 48  1  0  0  0  0 

+  4 19  2  0  0  0  0 

+  5 21  2  0  0  0  0 

+  6 24  1  0  0  0  0 

+  6 53  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 27  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 28  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 11 32  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 23  1  1  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 22 25  2  3  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6708770

+

+> <PUBCHEM_COMPOUND_CID>

+6708770

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+642

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbIYPa7DzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27NO6/c1-3-13-10-12(2)19(24,6-9-21)18(23)25-11-14-4-7-20-8-5-15(16(14)20)26-17(13)22/h3-4,12,15-16,21,24H,5-11H2,1-2H3/t12-,15-,16?,19-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HWYWCWRVBQNJQH-OBIBSVRBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+365.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+365.42078

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CCO)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C1C[C@H]([C@@](C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)(CCO)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+365.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  23  522  25  116  3  68  27  39  28  5

+

+$$$$
+7082455

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

+    4.0915    0.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3809   -0.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2255    1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6396   -2.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1397   -1.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7483    3.2760    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.9575    2.3042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.0915    1.8042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.3545    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7596    3.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8235    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2439    2.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8386    1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8235    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2255    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1397   -1.9761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.7255   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6397   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4666   -1.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1737   -2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6398   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9063   -1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2078   -2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3575    2.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3602    1.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9890    1.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8180    2.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8883    3.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1700    3.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7551    2.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7986    1.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6188    1.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2489    0.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2183    0.9385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9047   -1.2658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1110   -2.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1767   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3298   -0.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1028   -1.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9604   -1.7531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9497   -3.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7694   -2.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0474   -3.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2620   -0.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4381   -0.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7380   -1.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

+  1 15  1  0  0  0  0 

+  2 14  1  0  0  0  0 

+  2 18  1  0  0  0  0 

+  3 15  2  0  0  0  0 

+ 16  4  1  1  0  0  0 

+  4 42  1  0  0  0  0 

+  5 18  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 12  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 25  1  6  0  0  0 

+  8  9  1  0  0  0  0 

+  8 26  1  1  0  0  0 

+  9 10  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+  9 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 11 13  2  0  0  0  0 

+ 11 14  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 22  2  3  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 20 23  2  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+7082455

+

+> <PUBCHEM_COMPOUND_CID>

+7082455

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+650

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/t14-,15+,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FCEVNJIUIMLVML-RVKKMQEKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+333.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+333.37892

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C1CC(=C)[C@@](C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+333.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  22  116  4  57  25  68  26  5

+

+$$$$
+7224673

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

+    3.0000    0.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2321   -0.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    0.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4732   -2.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7321   -0.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6568    3.2526    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    3.8660    2.2808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.0000    1.7808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    2.2630    2.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6681    3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7321    1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1524    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7471    1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7321    0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5000   -0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7321   -1.9513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.7321   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0000   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8660   -2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0000   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7661   -1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0000   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8812   -2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6428   -2.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2660    2.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2687    1.4563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7265    2.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8975    1.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7968    3.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0785    3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6636    2.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7071    1.9483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5273    0.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1494    0.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3309    0.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7879   -1.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9267   -1.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1673   -1.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6056   -2.2913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3894   -2.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7736   -2.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2706   -2.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9889   -1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9117   -3.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1678   -3.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0413   -3.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1177   -2.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

+  1 15  1  0  0  0  0 

+  2 14  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  3 15  2  0  0  0  0 

+ 16  4  1  6  0  0  0 

+  4 44  1  0  0  0  0 

+  5 17  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 12  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 25  1  1  0  0  0 

+  8  9  1  0  0  0  0 

+  8 26  1  1  0  0  0 

+  9 10  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+  9 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 11 13  2  0  0  0  0 

+ 11 14  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 22  2  0  0  0  0 

+ 19 20  2  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 20 36  1  0  0  0  0 

+ 21 37  1  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+7224673

+

+> <PUBCHEM_COMPOUND_CID>

+7224673

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+662

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgLBBIAoQAHUAAGwACbsYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,9,14-15,22H,6-8,10H2,1-3H3/b11-9-,12-4+/t14-,15-,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UAYZNOYHWPOXJQ-DJYWZVFOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+333.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+333.37892

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C=C(/[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)\C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+333.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  4  67  25  58  26  5

+

+$$$$
+7457361

+  CDK     0422161907

+

+ 38 40  0  0  0  0  0  0  0  0999 V2000

+    5.6867   -2.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1916   -2.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4298    0.0288    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.4298   -0.9712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.3760    0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3760   -1.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.4788    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9596   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4298    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4788   -1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8910   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1697   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2958    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1619    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2958    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0279    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1619    3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0279    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4309   -1.8212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9134    0.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1250    0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9885   -1.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7309    0.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9418    0.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4205   -0.8859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4205   -0.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2178    1.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8192    0.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2710   -0.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1914   -2.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7837   -2.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2934   -2.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1619    0.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7589    2.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -3.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5648    1.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1619    3.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5648    2.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  6  1  1  1  0  0  0 

+  1 32  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 35  1  0  0  0  0 

+  3  4  1  0  0  0  0 

+  3  5  1  0  0  0  0 

+  3  7  1  0  0  0  0 

+  3  9  1  0  0  0  0 

+  4  6  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  4 19  1  6  0  0  0 

+  5  8  1  0  0  0  0 

+  5 20  1  0  0  0  0 

+  5 21  1  0  0  0  0 

+  6  8  1  0  0  0  0 

+  6 22  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 23  1  0  0  0  0 

+  7 24  1  0  0  0  0 

+  8 25  1  0  0  0  0 

+  8 26  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+  9 28  1  0  0  0  0 

+ 10 11  2  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 14  2  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 17  2  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 18  2  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+M  CHG  1   3   1

+M  END

+> <cdk:Title>

+7457361

+

+> <PUBCHEM_COMPOUND_CID>

+7457361

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+335

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+2

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADDzhmAYwAIMAAgCAAiBCAACCAAAgAAAIiAAIBIgKNCKAkRGEcAhmwACYmAfQwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,8R)-4-benzyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,8R)-7-(hydroxymethyl)-4-(phenylmethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,8R)-4-benzyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,8R)-7-(hydroxymethyl)-4-(phenylmethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,8R)-4-benzyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H20NO2/c17-11-13-6-8-16(9-7-14(18)15(13)16)10-12-4-2-1-3-5-12/h1-6,14-15,17-18H,7-11H2/q+1/t14-,15-,16?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MPDVSGSUYGUBLA-YGFGXBMJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+246.149404

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H20NO2+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+246.3248

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1C[N+]2(CC=C(C2C1O)CO)CC3=CC=CC=C3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1C[N+]2(CC=C([C@@H]2[C@@H]1O)CO)CC3=CC=CC=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+40.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+246.149404

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+18

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  513  14  813  15  814  16  815  17  816  18  817  18  83  9  34  19  6

+

+$$$$
+9548770

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

+    4.5787    0.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1188   -0.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4255    2.5667    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.4255    1.5890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.5787    1.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.8842    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4056    2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2721    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3609    2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9692    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2721    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4255   -1.3440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.2721   -1.8328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.7320   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5787   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1188   -1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7320   -1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4255   -0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2721   -2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8660   -1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4255    0.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7721    0.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4106    2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4329    1.6038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6198    3.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8529    3.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8976    3.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1190    3.4037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5892    2.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6615    0.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0601   -0.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9624   -1.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8091   -2.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5200    0.2163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1215   -0.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1802   -2.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9772   -2.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3308   -1.9266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7294   -1.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0455   -0.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4254    0.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8055   -0.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6521   -2.8328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2721   -3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8921   -2.8328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8660   -2.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3100   -0.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4631   -1.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6900   -1.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  5  1  0  0  0  0 

+  1 14  1  0  0  0  0 

+  2 11  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  3  4  1  0  0  0  0 

+  3  7  1  0  0  0  0 

+  3  9  1  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  8  1  0  0  0  0 

+  4 22  1  1  0  0  0 

+  5  6  1  0  0  0  0 

+  5 23  1  1  0  0  0 

+  6  7  1  0  0  0  0 

+  6 24  1  0  0  0  0 

+  6 25  1  0  0  0  0 

+  7 26  1  0  0  0  0 

+  7 27  1  0  0  0  0 

+  8 10  2  0  0  0  0 

+  8 11  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 28  1  0  0  0  0 

+  9 29  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 11 32  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 12 18  1  1  0  0  0 

+ 12 33  1  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 13 19  1  1  0  0  0 

+ 13 34  1  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 16 39  1  0  0  0  0 

+ 16 40  1  0  0  0  0 

+ 17 20  2  0  0  0  0 

+ 18 41  1  0  0  0  0 

+ 18 42  1  0  0  0  0 

+ 18 43  1  0  0  0  0 

+ 19 44  1  0  0  0  0 

+ 19 45  1  0  0  0  0 

+ 19 46  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 47  1  0  0  0  0 

+ 21 48  1  0  0  0  0 

+ 21 49  1  0  0  0  0 

+ 21 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+9548770

+

+> <PUBCHEM_COMPOUND_CID>

+9548770

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+429

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCAAMABACAAiBCAACAAAAgAAAACAAIAAgCBAIAoQAHEAAGwACYIAPQQBAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO2/c1-4-15-9-13(2)14(3)10-20-12-16-5-7-19-8-6-17(18(16)19)21-11-15/h4-5,13-14,17-18H,6-12H2,1-3H3/b15-4-/t13-,14-,17-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HJOOXTWCVPOHPT-MNHUKLIDSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.9

+

+> <PUBCHEM_EXACT_MASS>

+291.219829

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+291.42836

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(COCC2=CCN3C2C(CC3)OC1)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@H](COCC2=CCN3[C@H]2[C@@H](CC3)OC1)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+21.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+291.219829

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  18  513  19  54  22  55  23  5

+

+$$$$
+9975102

+  CDK     0422161907

+

+ 48 50  0  0  0  0  0  0  0  0999 V2000

+    6.5902    0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9922    0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9745   -2.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.5079   -1.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9334    3.2663    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.7242    2.2945    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    6.5902    1.7945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.3273    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.7334   -2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4142   -2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6334   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.6927    1.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.0702    0.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4688    0.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8160   -1.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1257   -0.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.0586   -2.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.9129   -3.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 16  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 18  1  0  0  0  0 

+ 17  3  1  1  0  0  0 

+  3 43  1  0  0  0  0 

+  4 16  2  0  0  0  0 

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+  6 23  1  0  0  0  0 

+  6 48  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 26  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 27  1  6  0  0  0 

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+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 23  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 24  2  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 22 25  2  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+9975102

+

+> <PUBCHEM_COMPOUND_CID>

+9975102

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+654

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYACAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIIPYyGCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-11-7-12(2)16(21)25-14-4-6-19-5-3-13(15(14)19)9-24-17(22)18(23,8-11)10-20/h3,14-15,20,23H,1-2,4-10H2/t14-,15?,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XGMROBARRIQNEE-STGLDUPZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.3

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C=C1CC(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1)(CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C=C1CC(=C)C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@](C1)(CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  3  58  26  39  27  6

+

+$$$$
+10023607

+  CDK     0422161907

+

+ 61 62  0  0  0  0  0  0  0  0999 V2000

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+ 28 60  1  0  0  0  0 

+ 28 61  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10023607

+

+> <PUBCHEM_COMPOUND_CID>

+10023607

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+655

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H33NO6/c1-7-14(4)19(23)28-17-9-11-22-10-8-16(18(17)22)12-27-20(24)21(25,13(2)3)15(5)26-6/h7-8,13,15,17-18,25H,9-12H2,1-6H3/b14-7-/t15?,17-,18+,21?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VCEBYLMAPKBSMV-XHSCLZMASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.9

+

+> <PUBCHEM_EXACT_MASS>

+395.230788

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H33NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+395.48982

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)OC)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)C)(C(C)OC)O

+

+> <PUBCHEM_CACTVS_TPSA>

+85.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+395.230788

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  516  17  319  41  38  29  5

+

+$$$$
+10095536

+  CDK     0422161907

+

+ 69 70  0  0  0  0  0  0  0  0999 V2000

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+ 32 68  1  0  0  0  0 

+ 32 69  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10095536

+

+> <PUBCHEM_COMPOUND_CID>

+10095536

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+768

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+12

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADnzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3,3-dimethyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3,3-dimethylbutanoic acid [(7R,8R)-7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3,3-dimethylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3,3-dimethyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3,3-dimethyl-butyric acid [(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H37NO8/c1-14(31-15(2)25)23(29,21(3,4)5)20(27)30-13-16-8-10-24-11-9-17(19(16)24)32-18(26)12-22(6,7)28/h8,14,17,19,28-29H,9-13H2,1-7H3/t14-,17+,19+,23+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ARGKVMQLDFIPLT-YJRTZFKFSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+455.251917

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H37NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+455.54178

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)(C(C)(C)C)O)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)C)O)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+123

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+455.251917

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  610  33  518  3  620  4  5

+

+$$$$
+10251171

+  CDK     0422161907

+

+ 64 65  0  0  0  0  0  0  0  0999 V2000

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+ 29 62  1  0  0  0  0 

+ 29 63  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10251171

+

+> <PUBCHEM_COMPOUND_CID>

+10251171

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+666

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADnzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3,3-dimethyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3,3-dimethylbutanoic acid [(7R,8R)-7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3,3-dimethylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3,3-dimethyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3,3-dimethyl-butyric acid [(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H35NO7/c1-13(23)21(27,19(2,3)4)18(25)28-12-14-7-9-22-10-8-15(17(14)22)29-16(24)11-20(5,6)26/h7,13,15,17,23,26-27H,8-12H2,1-6H3/t13-,15+,17+,21+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WQERHOOGQZHENU-DNNRVTFUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+413.241352

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H35NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+413.5051

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)(C(C)(C)C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+413.241352

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  617  3  619  4  69  30  5

+

+$$$$
+10253491

+  CDK     0422161907

+

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+ 32 65  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1  10   1

+M  END

+> <cdk:Title>

+10253491

+

+> <PUBCHEM_COMPOUND_CID>

+10253491

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+833

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-acetoxyethyl)-2,3-dihydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-acetyloxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-(1-acetoxyethyl)-2,3-dihydroxy-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO9/c1-7-13(2)19(25)32-17-9-11-23(29)10-8-16(18(17)23)12-30-20(26)22(28,21(5,6)27)14(3)31-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7-/t14?,17-,18+,22?,23?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SDRRGVDUZJMIDQ-NMVKFVFCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+455.215532

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+455.49872

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+137

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+455.215532

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  511  33  510  2  320  21  323  44  3

+

+$$$$
+10412383

+  CDK     0422161907

+

+ 68 69  0  0  0  0  0  0  0  0999 V2000

+    4.9344    0.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1945    3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4299    0.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.9253    0.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.6761   -1.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872    0.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.8235   -2.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0727   -1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   12.0333    0.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1945    2.6458    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.1945    1.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+ 12  1  1  1  0  0  0 

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+ 14 39  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 40  1  0  0  0  0 

+ 15 41  1  0  0  0  0 

+ 16 17  2  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 42  1  0  0  0  0 

+ 18 43  1  0  0  0  0 

+ 18 44  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 22  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 22 25  1  0  0  0  0 

+ 22 26  1  0  0  0  0 

+ 23 27  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 28  1  0  0  0  0 

+ 24 29  2  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

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+ 26 50  1  0  0  0  0 

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+ 28 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+ 28 58  1  0  0  0  0 

+ 29 32  1  0  0  0  0 

+ 29 59  1  0  0  0  0 

+ 30 33  1  0  0  0  0 

+ 31 60  1  0  0  0  0 

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+ 31 62  1  0  0  0  0 

+ 32 63  1  0  0  0  0 

+ 32 64  1  0  0  0  0 

+ 32 65  1  0  0  0  0 

+ 33 66  1  0  0  0  0 

+ 33 67  1  0  0  0  0 

+ 33 68  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1  10   1

+M  END

+> <cdk:Title>

+10412383

+

+> <PUBCHEM_COMPOUND_CID>

+10412383

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+849

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+12

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 3-acetoxy-2-hydroxy-2-(1-methoxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-acetyloxy-2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 3-acetyloxy-2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 3-acetyloxy-2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-acetoxy-2-hydroxy-2-(1-methoxyethyl)-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H35NO9/c1-8-14(2)20(26)32-18-10-12-24(29)11-9-17(19(18)24)13-31-21(27)23(28,15(3)30-7)22(5,6)33-16(4)25/h8-9,15,18-19,28H,10-13H2,1-7H3/b14-8-/t15?,18-,19+,23?,24?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RNBFPTRMAOPUSS-KZZVUKDTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+469.231182

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H35NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+469.5253

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)OC(=O)C)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)OC(=O)C)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+126

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+469.231182

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  511  34  510  2  320  22  323  45  3

+

+$$$$
+10548599

+  CDK     0422161907

+

+ 55 58  0  0  0  0  0  0  0  0999 V2000

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+    5.0747    1.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8229   -1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2218   -2.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3749    1.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5997    2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8027    1.3753    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.2406   -0.0868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.7507   -0.4876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.3345    0.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.4068   -1.2291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.6117    0.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.4207    1.3753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.8302    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1117    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1117    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3021   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1558   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9090   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0694   -1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8172   -2.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3080   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4255    1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1953   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 24 50  1  0  0  0  0 

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+ 27 28  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+ 28 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10548599

+

+> <PUBCHEM_COMPOUND_CID>

+10548599

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+749

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H27NO7/c1-11-17(26-12(2)22)19(3)9-15(23)27-14-6-8-21-7-5-13(16(14)21)10-25-18(24)20(11,4)28-19/h5,11,14,16-17H,6-10H2,1-4H3/t11-,14-,16-,17-,19+,20+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+OESZRLWLMTVLSC-ZWCSXSFXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+393.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+393.43088

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C2(CC(=O)OC3CCN4C3C(=CC4)COC(=O)C1(O2)C)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1[C@H]([C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(O2)C)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+91.4

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+393.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  20  612  22  513  31  614  32  611  3  59  19  5

+

+$$$$
+10569935

+  CDK     0422161907

+

+ 50 53  0  0  0  0  0  0  0  0999 V2000

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+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

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+ 20 41  1  0  0  0  0 

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+ 21 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10569935

+

+> <PUBCHEM_COMPOUND_CID>

+10569935

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+662

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-16-8-13(20)24-12-5-7-19-6-4-11(14(12)19)9-23-15(21)18(3,25-16)17(2,22)10-16/h4,12,14,22H,5-10H2,1-3H3/t12-,14-,16+,17+,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GWTBIOYPNDRFRJ-XGNQHNIGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC12CC(=O)OC3CCN4C3C(=CC4)COC(=O)C(O1)(C(C2)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@]12CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@@](O1)([C@@](C2)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+85.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  21  512  28  613  29  68  3  59  20  5

+

+$$$$
+10572157

+  CDK     0422161907

+

+ 55 58  0  0  0  0  0  0  0  0999 V2000

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+    4.8829    0.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9922    4.7327    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.7830    3.7609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.6490    3.2609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.3861    3.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9810    4.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 27 28  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10572157

+

+> <PUBCHEM_COMPOUND_CID>

+10572157

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+641

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAAAAAADXzhmAYyCIMABACIAiDSCAKCAAAgAAAIiAFICIgLJjKAsRyHMAAmwAGaqAfa5igOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H27NO5/c1-15-12-19(24)28-18-9-11-23-10-8-17(20(18)23)14-26-21(25)22(15,2)27-13-16-6-4-3-5-7-16/h3-8,15,18,20H,9-14H2,1-2H3/t15-,18+,20-,22+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UKOPPRQIGRESIX-BQULDOBHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+385.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+385.45348

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)OCC4=CC=CC=C4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1CC(=O)O[C@@H]2CCN3[C@H]2C(=CC3)COC(=O)[C@]1(C)OCC4=CC=CC=C4

+

+> <PUBCHEM_CACTVS_TPSA>

+65.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+385.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  20  623  24  823  25  824  26  825  27  826  28  827  28  816  3  57  29  58  30  6

+

+$$$$
+10577975

+  CDK     0422161907

+

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+ 35 72  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10577975

+

+> <PUBCHEM_COMPOUND_CID>

+10577975

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+741

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+15

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OABgAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgQACAAADXzl2AayDoMABgyIAiDSCAKCCAAgIBAIiAFOCIgPNjKksR6GcCAmwBG6qAfa5iwOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-5-oxo-5-(3-sulfanylpropylsulfanyl)pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3R)-5-(3-mercaptopropylthio)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-5-oxopentanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-5-oxo-5-(3-sulfanylpropylsulfanyl)pentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-5-oxidanylidene-5-(3-sulfanylpropylsulfanyl)pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3R)-5-keto-5-(3-mercaptopropylthio)-2,3-dimethyl-2-p-anisyloxy-valeric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C26H37NO6S2/c1-18(15-23(29)35-14-4-13-34)26(2,33-16-19-5-7-21(31-3)8-6-19)25(30)32-17-20-9-11-27-12-10-22(28)24(20)27/h5-9,18,22,24,28,34H,4,10-17H2,1-3H3/t18-,22-,24-,26+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QMFVMZAZOUXLEN-HKCIOVFBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.7

+

+> <PUBCHEM_EXACT_MASS>

+523.20623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C26H37NO6S2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+523.70508

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(CC(=O)SCCCS)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)OCC3=CC=C(C=C3)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H](CC(=O)SCCCS)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCC3=CC=C(C=C3)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+112

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+523.20623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+35

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  36  619  23  526  27  826  28  827  31  828  32  811  3  531  33  832  33  818  5  6

+

+$$$$
+10597940

+  CDK     0422161907

+

+ 59 62  0  0  0  0  0  0  0  0999 V2000

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+  1  9  1  0  0  0  0 

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+  2 15  1  0  0  0  0 

+  2 20  1  0  0  0  0 

+ 17  3  1  6  0  0  0 

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+  4 19  2  0  0  0  0 

+  5 20  2  0  0  0  0 

+  6 29  1  0  0  0  0 

+  6 30  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 31  1  6  0  0  0 

+  9 10  1  0  0  0  0 

+  9 32  1  6  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 33  1  0  0  0  0 

+ 10 34  1  0  0  0  0 

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+ 11 36  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

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+ 13 38  1  0  0  0  0 

+ 14 39  1  0  0  0  0 

+ 15 40  1  0  0  0  0 

+ 15 41  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 21  1  1  0  0  0 

+ 16 42  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

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+ 21 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 21 47  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+ 22 49  1  0  0  0  0 

+ 22 50  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 51  1  0  0  0  0 

+ 23 52  1  0  0  0  0 

+ 24 25  2  0  0  0  0 

+ 24 26  1  0  0  0  0 

+ 25 27  1  0  0  0  0 

+ 25 53  1  0  0  0  0 

+ 26 28  2  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 27 29  2  0  0  0  0 

+ 27 55  1  0  0  0  0 

+ 28 29  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 30 57  1  0  0  0  0 

+ 30 58  1  0  0  0  0 

+ 30 59  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10597940

+

+> <PUBCHEM_COMPOUND_CID>

+10597940

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+685

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAAAAAADXzhmAYyDoMABACIAiDSCAKCCAAgIAAIiAFOCIgPJjKEsR6HMCAmwBGaqAfa5iwOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H29NO6/c1-15-12-20(25)30-19-9-11-24-10-8-17(21(19)24)14-28-22(26)23(15,2)29-13-16-4-6-18(27-3)7-5-16/h4-8,15,19,21H,9-14H2,1-3H3/t15-,19-,21-,23+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+INVJZTSCXDAUQG-COFZXWSMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.9

+

+> <PUBCHEM_EXACT_MASS>

+415.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+415.47946

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)OCC4=CC=C(C=C4)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]1(C)OCC4=CC=C(C=C4)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+74.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+415.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  21  524  25  824  26  825  27  826  28  827  29  828  29  817  3  68  31  69  32  6

+

+$$$$
+10639512

+  CDK     0422161907

+

+ 50 51  0  0  0  0  0  0  0  0999 V2000

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+ 23 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10639512

+

+> <PUBCHEM_COMPOUND_CID>

+10639512

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+523

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-methylbutyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h6-7,12,15-16H,5,8-11H2,1-4H3/b13-6-/t12?,15-,16-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HCWYTYBGRVJHCP-XIDOSSQPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.4

+

+> <PUBCHEM_EXACT_MASS>

+321.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+321.41128

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+321.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  616  19  36  24  5

+

+$$$$
+10696910

+  CDK     0422161907

+

+ 69 72  0  0  0  0  0  0  0  0999 V2000

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+ 34 69  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10696910

+

+> <PUBCHEM_COMPOUND_CID>

+10696910

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+758

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OABgAAAAAAAAAAAAAAAAAWIAAAA0QAAAAAAQAAABAAAAHgQACAAADXzl2AayDoMABgiIAiDSCAKCCQAgIBAIiAFOCIgPNjKksR6GcCAmwBGaqAfQ4CwOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3R)-4-(1,3-dithian-2-ylidene)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-p-anisyloxy-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C26H35NO5S2/c1-18(15-23-33-13-4-14-34-23)26(2,32-16-19-5-7-21(30-3)8-6-19)25(29)31-17-20-9-11-27-12-10-22(28)24(20)27/h5-9,15,18,22,24,28H,4,10-14,16-17H2,1-3H3/t18-,22-,24-,26+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RKCDMWYJMSCABJ-HKCIOVFBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.3

+

+> <PUBCHEM_EXACT_MASS>

+505.195665

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C26H35NO5S2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+505.6898

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C=C1SCCCS1)C(C)(C(=O)OCC2=CCN3C2C(CC3)O)OCC4=CC=C(C=C4)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H](C=C1SCCCS1)[C@@](C)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)OCC4=CC=C(C=C4)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+119

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+505.195665

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+19  21  525  29  825  30  829  31  810  3  530  32  831  33  832  33  817  5  69  35  6

+

+$$$$
+10710914

+  CDK     0422161907

+

+ 50 51  0  0  0  0  0  0  0  0999 V2000

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+ 23 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10710914

+

+> <PUBCHEM_COMPOUND_CID>

+10710914

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+523

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-methylbutyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h6-7,12,15-16H,5,8-11H2,1-4H3/b13-6+/t12?,15-,16-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HCWYTYBGRVJHCP-LMSYJOKPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.4

+

+> <PUBCHEM_EXACT_MASS>

+321.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+321.41128

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+321.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  616  19  36  24  5

+

+$$$$
+10719345

+  CDK     0422161907

+

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+ 30 63  1  0  0  0  0 

+ 31 32  1  0  0  0  0 

+ 31 64  1  0  0  0  0 

+ 32 65  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10719345

+

+> <PUBCHEM_COMPOUND_CID>

+10719345

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+713

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OABgAAAAAAAAAAAAAAAAAWIAAAA0QAAAAAAQAAABAAAAHgQACAAADXzl2AayCIMABgiIAiDSCAKCAQAgABAIiAFICIgLNjKgsRyGcAAmwAGaqAfQwCAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-benzyloxy-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-phenylmethoxybutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-phenylmethoxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-phenylmethoxy-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3R)-2-benzoxy-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C25H33NO4S2/c1-18(15-22-31-13-6-14-32-22)25(2,30-16-19-7-4-3-5-8-19)24(28)29-17-20-9-11-26-12-10-21(27)23(20)26/h3-5,7-9,15,18,21,23,27H,6,10-14,16-17H2,1-2H3/t18-,21-,23-,25+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QKHORLUUQKOFTH-VTBBIAPYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.3

+

+> <PUBCHEM_EXACT_MASS>

+475.185101

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C25H33NO4S2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+475.66382

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C=C1SCCCS1)C(C)(C(=O)OCC2=CCN3C2C(CC3)O)OCC4=CC=CC=C4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H](C=C1SCCCS1)[C@@](C)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)OCC4=CC=CC=C4

+

+> <PUBCHEM_CACTVS_TPSA>

+110

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+475.185101

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  20  524  28  824  29  828  30  829  31  89  3  530  32  831  32  816  5  68  33  6

+

+$$$$
+10759513

+  CDK     0422161907

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

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+  9  1  1  6  0  0  0 

+  1 16  1  0  0  0  0 

+  2 15  1  0  0  0  0 

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+  4 17  2  0  0  0  0 

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+  6 49  1  0  0  0  0 

+  7  8  1  0  0  0  0 

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+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 25  1  1  0  0  0 

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+ 10 11  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

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+ 13 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 22  2  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

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+ 23 44  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10759513

+

+> <PUBCHEM_COMPOUND_CID>

+10759513

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+555

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-methyl-2-butenoic acid [(1R,8R)-7-[(2,3-dihydroxy-1-oxobutoxy)methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8R)-7-[2,3-bis(oxidanyl)butanoyloxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylbut-2-enoic acid [(1R,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H25NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h4-5,11,13-15,19-20H,6-9H2,1-3H3/b10-4-/t11?,13-,14-,15?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RXOCMPDBRBLXGB-GMULIJCVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+339.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+339.3835

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+339.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  619  36  320  37  38  25  5

+

+$$$$
+10838897

+  CDK     0422161907

+

+ 68 70  0  0  0  0  0  0  0  0999 V2000

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+ 33 66  1  0  0  0  0 

+ 33 67  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10838897

+

+> <PUBCHEM_COMPOUND_CID>

+10838897

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+696

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+14

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OABgAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgQACAAADXzl2AayCIMABgyIAiDSCAKCAAAgABAIiAFICIgLNjKgsRyGcAAmwAG6qAfaxiAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-benzyloxy-2,3-dimethyl-5-oxo-5-(3-sulfanylpropylsulfanyl)pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3R)-5-(3-mercaptopropylthio)-2,3-dimethyl-5-oxo-2-phenylmethoxypentanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-dimethyl-5-oxo-2-phenylmethoxy-5-(3-sulfanylpropylsulfanyl)pentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-dimethyl-5-oxidanylidene-2-phenylmethoxy-5-(3-sulfanylpropylsulfanyl)pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3R)-2-benzoxy-5-keto-5-(3-mercaptopropylthio)-2,3-dimethyl-valeric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C25H35NO5S2/c1-18(15-22(28)33-14-6-13-32)25(2,31-16-19-7-4-3-5-8-19)24(29)30-17-20-9-11-26-12-10-21(27)23(20)26/h3-5,7-9,18,21,23,27,32H,6,10-17H2,1-2H3/t18-,21-,23-,25+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UCTQZGMHVZHWKF-VTBBIAPYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.7

+

+> <PUBCHEM_EXACT_MASS>

+493.195665

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C25H35NO5S2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+493.6791

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(CC(=O)SCCCS)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)OCC3=CC=CC=C3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H](CC(=O)SCCCS)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCC3=CC=CC=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+493.195665

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+18  22  525  27  825  28  827  30  828  31  810  3  530  32  831  32  817  5  69  34  6

+

+$$$$
+10938567

+  CDK     0422161907

+

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+ 28 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10938567

+

+> <PUBCHEM_COMPOUND_CID>

+10938567

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+649

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OABAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgQACAAADXzhgAaCCAMABgiIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQQGUAAGwACaMYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(2Z,4R,5R)-2-ethylidene-6-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]-4,5-dimethyl-5-(methylsulfanylmethoxy)-6-oxo-hexanoic acid

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2Z,4R,5R)-2-ethylidene-6-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]-4,5-dimethyl-5-[(methylthio)methoxy]-6-oxohexanoic acid

+

+> <PUBCHEM_IUPAC_NAME>

+(2Z,4R,5R)-2-ethylidene-6-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]-4,5-dimethyl-5-(methylsulfanylmethoxy)-6-oxohexanoic acid

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(2Z,4R,5R)-2-ethylidene-4,5-dimethyl-5-(methylsulfanylmethoxy)-6-oxidanylidene-6-[[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]hexanoic acid

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-[(2R,3R)-4-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]-4-keto-2,3-dimethyl-3-[(methylthio)methoxy]butyl]but-2-enoic acid

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO6S/c1-5-14(18(23)24)10-13(2)20(3,27-12-28-4)19(25)26-11-15-6-8-21-9-7-16(22)17(15)21/h5-6,13,16-17,22H,7-12H2,1-4H3,(H,23,24)/b14-5-/t13-,16-,17-,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HQWCKQWMUODDSZ-YFOYFHJSSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+413.187209

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO6S

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+413.52824

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(CC(C)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)OCSC)C(=O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C[C@@H](C)[C@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCSC)\C(=O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+122

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+413.187209

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+18  22  510  2  517  4  59  29  6

+

+$$$$
+10939203

+  CDK     0422161907

+

+ 58 61  0  0  0  0  0  0  0  0999 V2000

+    6.3344    0.7054    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8344   -0.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743    0.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4754   -0.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4684    1.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8344    1.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3344    0.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8344   -2.1606    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.8344   -1.1606    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.8834   -0.8516    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.8834   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2956   -1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7806   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7806   -0.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8344   -3.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3642   -1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5249   -0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5962    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872    1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6817   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563    2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3090    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6322   -1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6473    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    2.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.8384   -2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3765   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6691    3.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.7889   -3.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   11.3270   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   11.5332   -2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2710   -0.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3464   -2.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1355   -3.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8348   -1.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8348   -2.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5296   -3.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3180   -2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2144   -3.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8344   -3.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4544   -3.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9842   -1.6606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8169    0.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0370    0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9822    0.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5745   -0.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0620   -1.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5943   -2.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5628    1.8727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8942    1.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0621    3.4134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936    2.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3769   -3.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.2486   -0.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4775    3.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.9168   -3.6837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.7885   -1.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   12.1225   -2.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  2  1  0  0  0  0 

+  1  5  1  0  0  0  0 

+  1  6  2  0  0  0  0 

+  1  7  2  0  0  0  0 

+  2  9  1  0  0  0  0 

+  3 10  1  0  0  0  0 

+  3 18  1  0  0  0  0 

+  4 17  1  0  0  0  0 

+  4 20  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  8 15  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 14  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 32  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 33  1  0  0  0  0 

+ 11 34  1  0  0  0  0 

+ 12 35  1  0  0  0  0 

+ 12 36  1  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 13 37  1  0  0  0  0 

+ 13 38  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 15 39  1  0  0  0  0 

+ 15 40  1  0  0  0  0 

+ 15 41  1  0  0  0  0 

+ 16 42  1  0  0  0  0 

+ 17 43  1  0  0  0  0 

+ 17 44  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 45  1  0  0  0  0 

+ 18 46  1  0  0  0  0 

+ 19 21  2  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 47  1  0  0  0  0 

+ 20 48  1  0  0  0  0 

+ 21 24  1  0  0  0  0 

+ 21 49  1  0  0  0  0 

+ 22 25  2  0  0  0  0 

+ 22 50  1  0  0  0  0 

+ 23 26  2  0  0  0  0 

+ 23 27  1  0  0  0  0 

+ 24 28  2  0  0  0  0 

+ 24 51  1  0  0  0  0 

+ 25 28  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 26 29  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 27 30  2  0  0  0  0 

+ 27 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 29 31  2  0  0  0  0 

+ 29 56  1  0  0  0  0 

+ 30 31  1  0  0  0  0 

+ 30 57  1  0  0  0  0 

+ 31 58  1  0  0  0  0 

+M  CHG  1   5  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+10939203

+

+> <PUBCHEM_COMPOUND_CID>

+10939203

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+724

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OABAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADBzhmAYyAIMABACAAiBCADCCAAAgAAAIiAAICIgLJiKAsRiHMAAnwAGaqAfwwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[1-benzyloxy-7-(benzyloxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate

+

+> <PUBCHEM_IUPAC_NAME>

+[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+[1-benzoxy-7-(benzoxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl] sulfate

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H27NO6S/c1-24-14-12-21(18-28-16-19-8-4-2-5-9-19)23(24,30-31(25,26)27)22(13-15-24)29-17-20-10-6-3-7-11-20/h2-12,22H,13-18H2,1H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AHUPJHWAHDVATA-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.6

+

+> <PUBCHEM_EXACT_MASS>

+445.155909

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H27NO6S

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+445.52858

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)[O-])OCC4=CC=CC=C4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)[O-])OCC4=CC=CC=C4

+

+> <PUBCHEM_CACTVS_TPSA>

+93.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+445.155909

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+19  21  819  22  89  2  321  24  822  25  823  26  823  27  824  28  825  28  826  29  827  30  829  31  810  3  330  31  88  15  3

+

+$$$$
+10991752

+  CDK     0422161907

+

+ 57 58  0  0  0  0  0  0  0  0999 V2000

+    8.7406   -0.9100    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0

+    8.4299    0.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9344    0.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872    0.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1945    2.5020    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.1945    1.5020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.2435    1.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.6557    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2435    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1407    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1407    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7244    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4514    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0512   -1.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6911   -0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7900   -1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3619   -2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0017   -1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1007   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6473   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3164   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6691   -1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.9827   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.7726   -3.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.5545   -3.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.9512   -2.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.1944   -2.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.8091   -0.9605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.8557   -2.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.5851    0.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5392   -0.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  2  1  0  0  0  0 

+  1 14  1  0  0  0  0 

+  1 15  1  0  0  0  0 

+  1 16  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  7  3  1  6  0  0  0 

+  3 20  1  0  0  0  0 

+  4 20  2  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  9  1  0  0  0  0 

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+ 23 54  1  0  0  0  0 

+ 24 55  1  0  0  0  0 

+ 24 56  1  0  0  0  0 

+ 24 57  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10991752

+

+> <PUBCHEM_COMPOUND_CID>

+10991752

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+545

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6MAgAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADDzhoAZCCAMABAGIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-methyl-2-butenoic acid [(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylbut-2-enoic acid [(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H33NO3Si/c1-8-14(2)18(21)23-16-10-12-20-11-9-15(17(16)20)13-22-24(6,7)19(3,4)5/h8-9,16-17H,10-13H2,1-7H3/b14-8-/t16-,17-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QJWKDNNDUHFPHO-VBCUDDOQSA-N

+

+> <PUBCHEM_EXACT_MASS>

+351.22297

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H33NO3Si

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.55572

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO[Si](C)(C)C(C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+38.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.22297

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  3  66  25  5

+

+$$$$
+10992912

+  CDK     0422161907

+

+ 57 59  0  0  0  0  0  0  0  0999 V2000

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+ 27 28  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+10992912

+

+> <PUBCHEM_COMPOUND_CID>

+10992912

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+705

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAEAAAADXzhgAYCCAMQBACIAiDSCAKAAAAgAAAgCAFIAAgDBBIAoQQHEAAGwACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H29NO7/c1-5-14-10-12(2)20(4,28-13(3)22)19(24)26-11-15-6-8-21(25)9-7-16(17(15)21)27-18(14)23/h6,12,14,16-17H,5,7-11H2,1-4H3/t12-,14-,16+,17+,20-,21?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GQVHLPXCFNBWGC-JHFBSSHUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+395.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+395.44676

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@H]1C[C@@H]([C@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+97

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+395.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  30  517  22  618  24  68  2  321  4  59  29  5

+

+$$$$
+10996028

+  CDK     0422161907

+

+112113  0  0  0  0  0  0  0  0999 V2000

+    3.4863    0.6132    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0

+   12.4922    1.4519    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0

+    4.2710   -4.1948    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0

+    8.6860    2.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   12.1815    2.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.5983   -1.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0388    3.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2925   -1.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.9461    4.8639    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    9.9461    3.8639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+M  END

+> <cdk:Title>

+10996028

+

+> <PUBCHEM_COMPOUND_CID>

+10996028

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+1110

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+18

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB+OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhoAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHEAAGwACaIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(2-trimethylsilylethyl) (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-hexanedioate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylenehexanedioic acid O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(2-trimethylsilylethyl) ester

+

+> <PUBCHEM_IUPAC_NAME>

+6-O-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1-O-(2-trimethylsilylethyl) (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidenehexanedioate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(2-trimethylsilylethyl) (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidene-hexanedioate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-adipic acid O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(2-trimethylsilylethyl) ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C35H67NO6Si3/c1-25(27(3)35(10,42-45(16,17)34(7,8)9)32(38)39-22-23-43(11,12)13)26(2)31(37)41-29-19-21-36-20-18-28(30(29)36)24-40-44(14,15)33(4,5)6/h18,25,27,29-30H,2,19-24H2,1,3-17H3/t25-,27+,29+,30+,35+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PFMJVDOVYYEGNC-AMYMUGMBSA-N

+

+> <PUBCHEM_EXACT_MASS>

+681.427618

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C35H67NO6Si3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+682.16608

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)C(C)(C(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C)C(=O)OC1CCN2C1C(=CC2)CO[Si](C)(C)C(C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@@H](C)[C@](C)(C(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+74.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+681.427618

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+45

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  46  519  26  522  36  512  4  620  6  6

+

+$$$$
+11008580

+  CDK     0422161907

+

+ 26 27  0  0  0  0  0  0  0  0999 V2000

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+  6  1  1  1  0  0  0 

+  1 23  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  3 12  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  7  1  0  0  0  0 

+  4  9  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5 10  1  0  0  0  0 

+  5 14  1  6  0  0  0 

+  6  8  1  0  0  0  0 

+  6 15  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 16  1  0  0  0  0 

+  7 17  1  0  0  0  0 

+  8 18  1  0  0  0  0 

+  8 19  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 20  1  0  0  0  0 

+  9 21  1  0  0  0  0 

+ 10 11  2  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 11 22  1  0  0  0  0 

+ 13 24  1  0  0  0  0 

+ 13 25  1  0  0  0  0 

+ 13 26  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11008580

+

+> <PUBCHEM_COMPOUND_CID>

+11008580

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+262

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFBoAoQAEUAAGwACYIYPaSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+methyl (7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+methyl (7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+methyl (7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C9H13NO3/c1-13-9(12)6-2-4-10-5-3-7(11)8(6)10/h2,7-8,11H,3-5H2,1H3/t7-,8-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HNTFUECJXOPKTH-HTQZYQBOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+183.089543

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C9H13NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+183.20442

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+COC(=O)C1=CCN2C1C(CC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+COC(=O)C1=CCN2[C@H]1[C@@H](CC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+183.089543

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+13

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  55  14  6

+

+$$$$
+11011039

+  CDK     0422161907

+

+ 45 46  0  0  0  0  0  0  0  0999 V2000

+    3.2601   -0.9130    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0

+    3.5691    0.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0642    0.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8073    2.5061    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.8073    1.5061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.7535    1.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.7535    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8563    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3371    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8563    2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9511   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2685    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5472    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3090   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2111   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6420   -2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9021   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8084    0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3660    1.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2909    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5025    3.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7980    1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7980    2.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1084    3.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3193    3.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6485    2.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5689   -0.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1612    0.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5006   -0.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7194   -0.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1174   -1.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0195   -1.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8008   -1.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4027   -0.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0524   -2.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4504   -3.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2317   -3.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1916   -0.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4103   -1.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8084   -2.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7105   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4918   -2.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0937   -1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6709    0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  2  1  0  0  0  0 

+  1 11  1  0  0  0  0 

+  1 14  1  0  0  0  0 

+  1 15  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  6  3  1  1  0  0  0 

+  3 45  1  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  7  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  8  1  0  0  0  0 

+  5 19  1  6  0  0  0 

+  6  9  1  0  0  0  0 

+  6 20  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  7 22  1  0  0  0  0 

+  8 12  2  0  0  0  0 

+  8 13  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 11 16  1  0  0  0  0 

+ 11 17  1  0  0  0  0 

+ 11 18  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 17 40  1  0  0  0  0 

+ 17 41  1  0  0  0  0 

+ 18 42  1  0  0  0  0 

+ 18 43  1  0  0  0  0 

+ 18 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11011039

+

+> <PUBCHEM_COMPOUND_CID>

+11011039

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+346

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAgAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAACEAADDzhoAZCAAMAAgGAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYAAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H27NO2Si/c1-14(2,3)18(4,5)17-10-11-6-8-15-9-7-12(16)13(11)15/h6,12-13,16H,7-10H2,1-5H3/t12-,13-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JQANTWTZZUCARH-CHWSQXEVSA-N

+

+> <PUBCHEM_EXACT_MASS>

+269.181106

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H27NO2Si

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+269.45518

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)(C)[Si](C)(C)OCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)(C)[Si](C)(C)OCC1=CCN2[C@H]1[C@@H](CC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+32.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+269.181106

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+18

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  3  55  19  6

+

+$$$$
+11014516

+  CDK     0422161907

+

+ 51 51  0  0  0  0  0  0  0  0999 V2000

+    5.4254    0.2033    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0

+    4.8019   -0.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4254    0.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7894   -2.9720    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.9254   -1.9873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.0244   -1.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.3393   -2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8264   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8112   -3.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+  5  6  1  0  0  0  0 

+  5  8  1  0  0  0  0 

+  5 21  1  6  0  0  0 

+  6  7  1  0  0  0  0 

+  6 22  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 23  1  0  0  0  0 

+  7 24  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 12  2  0  0  0  0 

+  9 25  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

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+ 14 37  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 15 39  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 40  1  0  0  0  0 

+ 16 41  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 42  1  0  0  0  0 

+ 17 43  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 44  1  0  0  0  0 

+ 18 45  1  0  0  0  0 

+ 19 46  1  0  0  0  0 

+ 19 47  1  0  0  0  0 

+ 19 48  1  0  0  0  0 

+ 20 49  1  0  0  0  0 

+ 20 50  1  0  0  0  0 

+ 20 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11014516

+

+> <PUBCHEM_COMPOUND_CID>

+11014516

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+278

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6MAAAAAAAAACAAAAAAAAAAWIAAAAAAAAABIAQAACwAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+dibutyltin;(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+dibutyltin;(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_NAME>

+dibutyltin;(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+dibutyltin;(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+dibutyltin;(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C8H13NO2.2C4H9.Sn/c10-5-6-1-3-9-4-2-7(11)8(6)9;2*1-3-4-2;/h1,7-8,10-11H,2-5H2;2*1,3-4H2,2H3;/t7-,8-;;;/m1.../s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JLWGDLLRANUUSM-MVYICHOISA-N

+

+> <PUBCHEM_EXACT_MASS>

+389.137674

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H31NO2Sn

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+388.13284

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCCC[Sn]CCCC.C1CN2CC=C(C2C1O)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCCC[Sn]CCCC.C1CN2CC=C([C@@H]2[C@@H]1O)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+43.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+389.137674

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+2

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  2  55  21  6

+

+$$$$
+11058357

+  CDK     0422161907

+

+ 56 58  0  0  0  0  0  0  0  0999 V2000

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+    6.7897    0.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.0964    3.2914    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0964    2.3138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+  1 25  1  0  0  0  0 

+  1 27  1  0  0  0  0 

+  2  9  1  0  0  0  0 

+  2 19  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 21  1  0  0  0  0 

+ 17  4  1  6  0  0  0 

+  4 25  1  0  0  0  0 

+  5 19  2  0  0  0  0 

+  6 21  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 28  1  1  0  0  0 

+  9 10  1  0  0  0  0 

+  9 29  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 10 31  1  0  0  0  0 

+ 11 32  1  0  0  0  0 

+ 11 33  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 22  1  1  0  0  0 

+ 16 39  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 23  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 20 24  2  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 24 26  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+ 27 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11058357

+

+> <PUBCHEM_COMPOUND_CID>

+11058357

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+661

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OABAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgQAAAAADXzhgAaCCAMABAiIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H29NO5S/c1-5-14-10-13(2)20(3,25-12-27-4)19(23)24-11-15-6-8-21-9-7-16(17(15)21)26-18(14)22/h5-6,13,16-17H,7-12H2,1-4H3/b14-5+/t13-,16-,17-,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CZNCNRXIGIVAOM-YPVPIWALSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.4

+

+> <PUBCHEM_EXACT_MASS>

+395.176644

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H29NO5S

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+395.51296

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OCSC)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OCSC)C

+

+> <PUBCHEM_CACTVS_TPSA>

+90.4

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+395.176644

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  22  517  4  68  28  59  29  5

+

+$$$$
+11068907

+  CDK     0422161907

+

+ 56 58  0  0  0  0  0  0  0  0999 V2000

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+    4.5594    2.2791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.7127    1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+  6 26  2  0  0  0  0 

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+ 16 39  1  0  0  0  0 

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+ 18 42  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

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+ 23 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 25 53  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+ 27 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11068907

+

+> <PUBCHEM_COMPOUND_CID>

+11068907

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+659

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQQHEAAGwACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H29NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h6,12,14,16-17H,5,7-11H2,1-4H3/t12-,14-,16+,17+,20-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JXBORMBEFXOVIC-KLIMDWFUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.8

+

+> <PUBCHEM_EXACT_MASS>

+379.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+379.44736

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@H]1C[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+82.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+379.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  23  617  21  619  3  58  28  59  29  5

+

+$$$$
+11241297

+  CDK     0422161907

+

+ 36 37  0  0  0  0  0  0  0  0999 V2000

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+    7.4518   -0.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2164    1.5686    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.2164    0.5686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.2653    0.2595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.6775    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1626    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1626    1.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7462    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9782   -0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4732   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1861   -1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.2168    0.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.5796   -2.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3150   -2.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7925   -1.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.6413    0.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1638   -0.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6444   -1.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  5  1  1  1  0  0  0 

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+  2 12  1  0  0  0  0 

+  2 36  1  0  0  0  0 

+  3  4  1  0  0  0  0 

+  3  7  1  0  0  0  0 

+  3  9  1  0  0  0  0 

+  4  5  1  0  0  0  0 

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+  4 16  1  1  0  0  0 

+  5  6  1  0  0  0  0 

+  5 17  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 18  1  0  0  0  0 

+  6 19  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  8 10  2  0  0  0  0 

+  8 12  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 22  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 11 13  1  0  0  0  0 

+ 11 14  1  0  0  0  0 

+ 11 15  1  0  0  0  0 

+ 12 25  1  0  0  0  0 

+ 12 26  1  0  0  0  0 

+ 13 27  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11241297

+

+> <PUBCHEM_COMPOUND_CID>

+11241297

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+267

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCAAMABgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAHUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-tert-butoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+[(7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+[(7S,8R)-7-tert-butoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C12H21NO2/c1-12(2,3)15-10-5-7-13-6-4-9(8-14)11(10)13/h4,10-11,14H,5-8H2,1-3H3/t10-,11+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MRTUVLNZYLBMRN-WDEREUQCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+211.157229

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C12H21NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+211.30064

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)(C)OC1CCN2C1C(=CC2)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)(C)O[C@H]1CCN2[C@@H]1C(=CC2)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+32.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+211.157229

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+15

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+5  1  54  16  5

+

+$$$$
+11436705

+  CDK     0422161907

+

+ 41 42  0  0  0  0  0  0  0  0999 V2000

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+  9 11  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+ 10 11  2  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 12 16  1  0  0  0  0 

+ 14 28  1  0  0  0  0 

+ 14 29  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11436705

+

+> <PUBCHEM_COMPOUND_CID>

+11436705

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+357

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBoAoQAHEAAGwACYIYPaSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+ethyl (7S,8R)-7-tert-butoxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid ethyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+ethyl (7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+ethyl (7S,8R)-7-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(7S,8R)-7-tert-butoxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid ethyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H23NO3/c1-5-17-13(16)10-6-8-15-9-7-11(12(10)15)18-14(2,3)4/h6,11-12H,5,7-9H2,1-4H3/t11-,12+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CHSOWXPCXIGWLR-NWDGAFQWSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+253.167794

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H23NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+253.33732

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCOC(=O)C1=CCN2C1C(CC2)OC(C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCOC(=O)C1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+38.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+253.167794

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+18

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  65  19  6

+

+$$$$
+11522514

+  CDK     0422161907

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

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+  8  1  1  6  0  0  0 

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+  9 10  1  0  0  0  0 

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+ 12 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

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+ 14 33  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

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+ 15 19  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11522514

+

+> <PUBCHEM_COMPOUND_CID>

+11522514

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+450

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPYQAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methyl-pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-4-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methyl-valeric acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO5/c1-10(2)8-16(21,11(3)18)15(20)22-9-12-4-6-17-7-5-13(19)14(12)17/h4,10-11,13-14,18-19,21H,5-9H2,1-3H3/t11-,13-,14+,16-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GUUJALLPQBZBHH-ZIEJDFEHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+313.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+313.38928

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)CC(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](CC(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+90.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+313.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  615  3  518  4  67  23  6

+

+$$$$
+11594349

+  CDK     0422161907

+

+ 43 45  0  0  0  0  0  0  0  0999 V2000

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+ 19 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11594349

+

+> <PUBCHEM_COMPOUND_CID>

+11594349

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+447

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAEgAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H23NO4/c1-9(2)15(18)10(3)20-12-5-7-16-6-4-11(13(12)16)8-19-14(15)17/h4,9-10,12-13,18H,5-8H2,1-3H3/t10-,12-,13-,15-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GHJHIMQAAAKCNI-BPGGGUHBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+281.162708

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H23NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+281.34742

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(=O)OCC2=CCN3C2C(O1)CC3)(C(C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1[C@@](C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3)(C(C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+59

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+281.162708

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  18  613  3  56  21  67  22  6

+

+$$$$
+11618501

+  CDK     0422161907

+

+ 69 71  0  0  0  0  0  0  0  0999 V2000

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+ 30 69  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11618501

+

+> <PUBCHEM_COMPOUND_CID>

+11618501

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+608

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6MAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAAAAAADTzhmAYyCIMABACIAiDSCACCAAAgAAAAiAEICMgKJjqAsRiHMAAmwAGYqYfayPAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+methyl (7R,8R)-7-[(1S)-1-(2,4,6-triisopropylphenyl)ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(7R,8R)-7-[(1S)-1-(2,4,6-triisopropylphenyl)ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C26H39NO3/c1-15(2)19-13-21(16(3)4)24(22(14-19)17(5)6)18(7)30-23-10-12-27-11-9-20(25(23)27)26(28)29-8/h9,13-18,23,25H,10-12H2,1-8H3/t18-,23+,25+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KFWGWTXUFJWDDC-XYURVEJXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+5.4

+

+> <PUBCHEM_EXACT_MASS>

+413.292994

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C26H39NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+413.59276

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C1=CC(=C(C(=C1)C(C)C)C(C)OC2CCN3C2C(=CC3)C(=O)OC)C(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H](C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C)O[C@@H]2CCN3[C@@H]2C(=CC3)C(=O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+38.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+413.292994

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  56  1  513  15  813  16  815  21  816  22  820  21  820  22  85  31  6

+

+$$$$
+11811349

+  CDK     0422161907

+

+ 56 58  0  0  0  0  0  0  0  0999 V2000

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+ 27 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11811349

+

+> <PUBCHEM_COMPOUND_CID>

+11811349

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+661

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OABAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgQAAAAADXzhgAaCCAMABAiIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H29NO5S/c1-5-14-10-13(2)20(3,25-12-27-4)19(23)24-11-15-6-8-21-9-7-16(17(15)21)26-18(14)22/h5-6,13,16-17H,7-12H2,1-4H3/b14-5-/t13-,16-,17-,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CZNCNRXIGIVAOM-YFOYFHJSSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.4

+

+> <PUBCHEM_EXACT_MASS>

+395.176644

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H29NO5S

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+395.51296

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OCSC)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OCSC)C

+

+> <PUBCHEM_CACTVS_TPSA>

+90.4

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+395.176644

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  22  517  4  68  28  59  29  5

+

+$$$$
+11827237

+  CDK     0422161907

+

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+M  CHG  1   8  -1

+M  CHG  1   9   1

+M  END

+> <cdk:Title>

+11827237

+

+> <PUBCHEM_COMPOUND_CID>

+11827237

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+875

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB7OABAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAQAAADBzhmAYyCIMABACgAiBCADCCAAAgAAAIiAAICIgbJiKAsRiHMAAnwAGaqAfwwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1Z)-N-[[1-benzyloxy-7-(benzyloxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]-1-methoxy-methanimidate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1Z)-1-methoxy-N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]methanimidate

+

+> <PUBCHEM_IUPAC_NAME>

+(1Z)-1-methoxy-N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]methanimidate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1Z)-1-methoxy-N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]methanimidate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1Z)-N-[[1-benzoxy-7-(benzoxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]-1-methoxy-formimidate

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C25H30N2O7S/c1-27-15-13-22(19-32-17-20-9-5-3-6-10-20)25(27,34-35(29,30)26-24(28)31-2)23(14-16-27)33-18-21-11-7-4-8-12-21/h3-13,23H,14-19H2,1-2H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+TXSPRCVZQVKAMS-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.2

+

+> <PUBCHEM_EXACT_MASS>

+502.177372

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C25H30N2O7S

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+502.5799

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)N=C([O-])OC)OCC4=CC=CC=C4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)/N=C(/[O-])\OC)OCC4=CC=CC=C4

+

+> <PUBCHEM_CACTVS_TPSA>

+115

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+502.177372

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+35

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  2  321  23  821  24  823  27  824  28  825  29  825  30  827  31  828  31  829  32  812  3  330  33  832  34  833  34  89  17  3

+

+$$$$
+11827238

+  CDK     0422161907

+

+ 66 69  0  0  0  0  0  0  0  0999 V2000

+    6.3344    0.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.4754   -0.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8344    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3344    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6024    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.8344   -2.4330    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

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+  1  2  1  0  0  0  0 

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+ 11 16  1  0  0  0  0 

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+ 14 40  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

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+ 20 50  1  0  0  0  0 

+ 21 24  2  0  0  0  0 

+ 21 25  1  0  0  0  0 

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+ 22 52  1  0  0  0  0 

+ 22 53  1  0  0  0  0 

+ 24 27  1  0  0  0  0 

+ 24 54  1  0  0  0  0 

+ 25 28  2  0  0  0  0 

+ 25 55  1  0  0  0  0 

+ 26 29  2  0  0  0  0 

+ 26 30  1  0  0  0  0 

+ 27 31  2  0  0  0  0 

+ 27 56  1  0  0  0  0 

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+ 28 57  1  0  0  0  0 

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+ 29 58  1  0  0  0  0 

+ 30 33  2  0  0  0  0 

+ 30 59  1  0  0  0  0 

+ 31 60  1  0  0  0  0 

+ 32 35  2  0  0  0  0 

+ 32 61  1  0  0  0  0 

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+ 34 65  1  0  0  0  0 

+ 35 66  1  0  0  0  0 

+M  CHG  1   9   1

+M  END

+> <cdk:Title>

+11827238

+

+> <PUBCHEM_COMPOUND_CID>

+11827238

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+862

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB7OABAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAQQAAADBzhmAYyCINABACIAiBCGDCCAAAgAAAIiAAICIkLJiKAsRiHMAAnwAGaqAfwwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+methyl N-[[1-benzyloxy-7-(benzyloxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamic acid methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+methyl N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+methyl N-[[4-methyl-1-phenylmethoxy-7-(phenylmethoxymethyl)-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+N-[[1-benzoxy-7-(benzoxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-8-yl]oxysulfonyl]carbamic acid methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C25H30N2O7S/c1-27-15-13-22(19-32-17-20-9-5-3-6-10-20)25(27,34-35(29,30)26-24(28)31-2)23(14-16-27)33-18-21-11-7-4-8-12-21/h3-13,23H,14-19H2,1-2H3/p+1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+TXSPRCVZQVKAMS-UHFFFAOYSA-O

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+503.185197

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C25H31N2O7S+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+503.58784

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)NC(=O)OC)OCC4=CC=CC=C4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)NC(=O)OC)OCC4=CC=CC=C4

+

+> <PUBCHEM_CACTVS_TPSA>

+109

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+503.185197

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+35

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  36  311  2  321  24  821  25  824  27  825  28  826  29  826  30  827  31  828  31  829  32  830  33  832  35  833  35  89  17  3

+

+$$$$
+12085704

+  CDK     0422161907

+

+ 48 49  0  0  0  0  0  0  0  0999 V2000

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+ 22 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+12085704

+

+> <PUBCHEM_COMPOUND_CID>

+12085704

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+520

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+4

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1R)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO7/c1-9(17)15(21,14(2,3)20)13(19)23-8-10-4-6-16(22)7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+,16?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JUNWPSWVBFLVSM-NJWHRBBNSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-2.4

+

+> <PUBCHEM_EXACT_MASS>

+331.163102

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+331.3615

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])(C(C)(C)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+125

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+331.163102

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  310  2  517  4  620  6  69  24  6

+

+$$$$
+12085705

+  CDK     0422161907

+

+ 47 48  0  0  0  0  0  0  0  0999 V2000

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+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+12085705

+

+> <PUBCHEM_COMPOUND_CID>

+12085705

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+477

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+4

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1R)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO6/c1-9(17)15(21,14(2,3)20)13(19)22-8-10-4-6-16-7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GXIRVRAYFXJIRQ-CGEWXTDFSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.8

+

+> <PUBCHEM_EXACT_MASS>

+315.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+315.3621

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)(C(C)(C)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+315.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  516  3  618  5  68  23  6

+

+$$$$
+12085706

+  CDK     0422161907

+

+ 65 66  0  0  0  0  0  0  0  0999 V2000

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+ 32 64  1  0  0  0  0 

+ 32 65  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1  10   1

+M  END

+> <cdk:Title>

+12085706

+

+> <PUBCHEM_COMPOUND_CID>

+12085706

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+829

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-[(1R)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-acetyloxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-[(1R)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO9/c1-13(2)11-18(25)32-17-8-10-23(29)9-7-16(19(17)23)12-30-20(26)22(28,21(5,6)27)14(3)31-15(4)24/h7,11,14,17,19,27-28H,8-10,12H2,1-6H3/t14-,17-,19-,22+,23?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PGQYVTXXZSIJDM-YQERSSLESA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+455.215532

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+455.49872

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C=C(C)C)[O-])(C(C)(C)O)O)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])(C(C)(C)O)O)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+137

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+455.215532

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  611  33  510  2  320  4  523  7  6

+

+$$$$
+12299896

+  CDK     0422161907

+

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+ 24 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+12299896

+

+> <PUBCHEM_COMPOUND_CID>

+12299896

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+611

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HKODIGSRFALUTA-VMMLDVGYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+335.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+335.3948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+335.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  21  516  3  57  25  58  26  5

+

+$$$$
+12308839

+  CDK     0422161907

+

+ 59 60  0  0  0  0  0  0  0  0999 V2000

+    4.6802    0.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1756    0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6710   -0.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.4218   -1.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3081   -2.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8184   -1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0329    0.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9402    2.6191    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.9402    1.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.9892    1.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.4014    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9892    2.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8865    1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8865    2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4701    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1971    0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4648   -0.9991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+   10.4433   -1.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4863   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2586   -1.9776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.7020    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.7540   -2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.6495   -0.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.5692   -2.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3930   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0621   -1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4149   -1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1058   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9414    0.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3768    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9406    2.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9406    1.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2414    3.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4522    3.2381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4238    3.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6354    3.4908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0901    2.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5833    0.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1766   -0.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.7971   -1.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.1647   -2.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.9467   -2.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.3434   -1.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.2562   -0.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.7774    0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0429   -0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9799   -3.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7619   -3.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.1586   -2.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2096    0.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.8359   -0.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1802   -2.8949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6014   -1.9579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4770   -2.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5229   -1.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.5471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5162   -1.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.9142   -2.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6955   -2.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+ 10  1  1  6  0  0  0 

+  1 21  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  2 19  1  0  0  0  0 

+ 17  3  1  1  0  0  0 

+  3 50  1  0  0  0  0 

+  4 18  1  0  0  0  0 

+  4 51  1  0  0  0  0 

+ 20  5  1  1  0  0  0 

+  5 52  1  0  0  0  0 

+  6 19  2  0  0  0  0 

+  7 21  2  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 29  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 11 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 12 34  1  0  0  0  0 

+ 13 15  2  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 16 39  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 23  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 25 27  2  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 26 55  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+ 28 58  1  0  0  0  0 

+ 28 59  1  0  0  0  0 

+M  END

+> <cdk:Title>

+12308839

+

+> <PUBCHEM_COMPOUND_CID>

+12308839

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+684

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1R)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6+/t13-,15-,16-,20+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HRSGCYGUWHGOPY-OCOMMVLDSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+397.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+397.46264

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+397.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  617  3  520  5  59  29  5

+

+$$$$
+13195112

+  CDK     0422161907

+

+ 36 37  0  0  0  0  0  0  0  0999 V2000

+    4.6802   -0.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1756   -0.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0329    0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9402    2.1345    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.9402    1.1345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.9892    0.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.4014    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9892    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8865    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8865    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4701    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1971   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7020   -0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3930   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0621   -2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4149   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1058   -2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9414    0.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3768    0.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9406    2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9406    1.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2414    3.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4522    2.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4238    2.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6354    3.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0901    1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5833   -0.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1766   -0.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3682   -0.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6014   -2.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4770   -2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5229   -1.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.0317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5162   -2.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.9142   -3.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6955   -2.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  6  1  1  6  0  0  0 

+  1 13  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 29  1  0  0  0  0 

+  3 13  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  8  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  9  1  0  0  0  0 

+  5 18  1  1  0  0  0 

+  6  7  1  0  0  0  0 

+  6 19  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  9 11  2  0  0  0  0 

+  9 12  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

+ 15 30  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+M  END

+> <cdk:Title>

+13195112

+

+> <PUBCHEM_COMPOUND_CID>

+13195112

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+373

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAHUAAGwACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-methyl-2-butenoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylbut-2-enoic acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+TYGYPIIOOQNWBU-UHTQEIBISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+237.136493

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H19NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+237.29486

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+237.136493

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  65  18  5

+

+$$$$
+13258912

+  CDK     0422161907

+

+ 48 50  0  0  0  0  0  0  0  0999 V2000

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+    2.8660   -2.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4255   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.6198    3.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8529    2.7885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4106    2.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.9772   -2.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1266   -2.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.0035   -3.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.8885   -0.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.4631   -1.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6900   -2.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 16  1  0  0  0  0 

+  2  7  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 18  1  0  0  0  0 

+  4 16  2  0  0  0  0 

+ 19  5  1  6  0  0  0 

+  5 43  1  0  0  0  0 

+  6 18  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  8 26  1  1  0  0  0 

+  9 11  1  0  0  0  0 

+  9 27  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

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+ 11 31  1  0  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 13 14  2  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 23  2  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 21 24  2  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 25  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+13258912

+

+> <PUBCHEM_COMPOUND_CID>

+13258912

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+696

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQAHUAAGwACbMYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+COHUFMBRBUPZPA-TUSLHEEYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+90.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  2  319  5  68  26  59  27  5

+

+$$$$
+14313395

+  CDK     0422161907

+

+ 55 57  0  0  0  0  0  0  0  0999 V2000

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+ 28 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+M  END

+> <cdk:Title>

+14313395

+

+> <PUBCHEM_COMPOUND_CID>

+14313395

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+743

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4R)-3-hydroxy-2,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3R,4R)-3-hydroxy-2,4-dimethyl-5-oxo-3-oxolanecarboxylic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4R)-3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4R)-2,4-dimethyl-3-oxidanyl-5-oxidanylidene-oxolane-3-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3R,4R)-3-hydroxy-5-keto-2,4-dimethyl-tetrahydrofuran-3-carboxylic acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/b11-5-/t12-,13-,15+,16+,20+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LZKFLVDOCDILCY-ZCXVLHSHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+393.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+393.43088

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]3([C@H](C(=O)O[C@H]3C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+393.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  618  22  519  23  517  4  69  29  5

+

+$$$$
+14313398

+  CDK     0422161907

+

+ 36 37  0  0  0  0  0  0  0  0999 V2000

+    8.0694    0.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9344   -1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8126    2.3649    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.8126    1.3649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.7588    1.0601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.7588    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3424    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8615    1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8615    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2737    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5525    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6180   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9782   -2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8136    0.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3213    0.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2962    2.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5077    3.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8032    1.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8032    2.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1137    3.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3246    2.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6537    1.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5741   -0.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1664    0.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6761   -0.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0788   -0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2032   -0.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1573   -0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3930   -2.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8711   -1.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -2.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -3.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  6  1  1  1  0  0  0 

+  1 29  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  3 13  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  7  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  9  1  0  0  0  0 

+  5 18  1  6  0  0  0 

+  6  8  1  0  0  0  0 

+  6 19  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  9 11  2  0  0  0  0 

+  9 12  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

+ 15 30  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+M  END

+> <cdk:Title>

+14313398

+

+> <PUBCHEM_COMPOUND_CID>

+14313398

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+373

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAIAoQAGUAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-methyl-2-butenoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylbut-2-enoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VYUQPLFRNDQDHW-UHTQEIBISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+237.136493

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H19NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+237.29486

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+237.136493

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  55  18  6

+

+$$$$
+14589301

+  CDK     0422161907

+

+ 36 38  0  0  0  0  0  0  0  0999 V2000

+    8.7386   -0.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2435   -0.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6036   -1.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4817    2.2384    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.4817    1.2384    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    8.4279    0.9337    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    8.4279    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0115    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5306    0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5306    2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9428    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2216   -0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9344   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6473   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3090   -0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6691   -2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4825    0.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9904    0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9653    2.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1769    3.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4724    1.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4724    2.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7828    3.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9937    2.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3228    1.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2432   -0.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8356   -0.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3452   -0.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4788   -0.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0621   -2.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8942   -0.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4775   -3.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -1.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  6  1  0  0  0  0 

+  1 31  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  3 13  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  7  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  9  1  0  0  0  0 

+  5 20  1  0  0  0  0 

+  6  8  1  0  0  0  0 

+  6 21  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 22  1  0  0  0  0 

+  7 23  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  8 25  1  0  0  0  0 

+  9 11  2  0  0  0  0 

+  9 12  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  2  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 16 18  2  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 17 19  2  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 35  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+M  END

+> <cdk:Title>

+14589301

+

+> <PUBCHEM_COMPOUND_CID>

+14589301

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+374

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADDzhmAYwCIMABgCIAiDSCACCAAAkAAAIiAEICMgKNjKAtRiGcQAmwAGYqYfYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl benzoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+benzoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl benzoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl benzoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+benzoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H17NO3/c17-13-7-9-16-8-6-12(14(13)16)10-19-15(18)11-4-2-1-3-5-11/h1-6,13-14,17H,7-10H2

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HZKNHGSCMGXIQV-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+259.120843

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H17NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+259.30038

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC=C(C2C1O)COC(=O)C3=CC=CC=C3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC=C(C2C1O)COC(=O)C3=CC=CC=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+259.120843

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+19

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  314  15  814  16  815  17  816  18  817  19  818  19  85  9  3

+

+$$$$
+14680172

+  CDK     0422161907

+

+ 62 64  0  0  0  0  0  0  0  0999 V2000

+    5.1478   -1.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2818    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8458   -1.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7459    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0139   -2.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7062    0.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3068    0.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1478    2.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6119   -0.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6788   -1.8044    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

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+    6.8346    0.6588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.0040   -0.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 12  1  0  0  0  0 

+  1 20  1  0  0  0  0 

+  2 18  1  0  0  0  0 

+  2 25  1  0  0  0  0 

+ 19  3  1  1  0  0  0 

+  3 54  1  0  0  0  0 

+  4 24  1  0  0  0  0 

+  4 28  1  0  0  0  0 

+  5 20  2  0  0  0  0 

+ 22  6  1  6  0  0  0 

+  6 58  1  0  0  0  0 

+ 23  7  1  6  0  0  0 

+  7 59  1  0  0  0  0 

+  8 25  2  0  0  0  0 

+  9 28  2  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 14  1  0  0  0  0 

+ 10 16  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 15  1  0  0  0  0 

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+ 12 13  1  0  0  0  0 

+ 12 33  1  1  0  0  0 

+ 13 14  1  0  0  0  0 

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+ 13 35  1  0  0  0  0 

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+ 14 37  1  0  0  0  0 

+ 15 17  2  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

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+ 16 39  1  0  0  0  0 

+ 17 40  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+ 18 42  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 21 26  1  0  0  0  0 

+ 21 27  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 22 28  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 25  1  0  0  0  0 

+ 23 29  1  0  0  0  0 

+ 24 30  1  1  0  0  0 

+ 24 45  1  0  0  0  0 

+ 26 46  1  0  0  0  0 

+ 26 47  1  0  0  0  0 

+ 26 48  1  0  0  0  0 

+ 27 49  1  0  0  0  0 

+ 27 50  1  0  0  0  0 

+ 27 51  1  0  0  0  0 

+ 29 31  1  0  0  0  0 

+ 29 52  1  0  0  0  0 

+ 29 53  1  0  0  0  0 

+ 30 55  1  0  0  0  0 

+ 30 56  1  0  0  0  0 

+ 30 57  1  0  0  0  0 

+ 31 60  1  0  0  0  0 

+ 31 61  1  0  0  0  0 

+ 31 62  1  0  0  0  0 

+M  END

+> <cdk:Title>

+14680172

+

+> <PUBCHEM_COMPOUND_CID>

+14680172

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+781

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+10

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H31NO9/c1-5-20(27)12(4)30-17(24)16(23)21(28,11(2)3)19(26)31-14-7-9-22-8-6-13(15(14)22)10-29-18(20)25/h6,11-12,14-16,23,27-28H,5,7-10H2,1-4H3/t12-,14-,15-,16-,20+,21-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SAPQZIXQNLIRLW-LYDJZELISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+441.199882

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H31NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+441.47214

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1(C(OC(=O)C(C(C(=O)OC2CCN3C2C(=CC3)COC1=O)(C(C)C)O)O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@@]1([C@H](OC(=O)[C@H]([C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)(C(C)C)O)O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+143

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+441.199882

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+3

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  32  512  33  524  30  519  3  522  6  623  7  6

+

+$$$$
+14825842

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

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+    6.5309   -2.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+14825842

+

+> <PUBCHEM_COMPOUND_CID>

+14825842

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+627

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACbMYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-11-9-12(5-8-20)16(21)25-14-4-7-19-6-3-13(15(14)19)10-24-17(22)18(11,2)23/h3,5,11,14-15,20,23H,4,6-10H2,1-2H3/b12-5+/t11-,14-,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NSKVSAYYBLAAGQ-SANHKKAYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.2

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CCO)C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  22  517  3  68  26  59  27  5

+

+$$$$
+14845641

+  CDK     0422161907

+

+ 65 67  0  0  0  0  0  0  0  0999 V2000

+    5.1478   -0.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2818    1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.7459    1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0139   -2.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7062    1.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3068    1.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1478    3.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6119    0.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6788   -1.3512    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    3.4158   -0.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    4.0726   -2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0839   -2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.0000   -0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+  1 12  1  0  0  0  0 

+  1 21  1  0  0  0  0 

+  2 18  1  0  0  0  0 

+  2 27  1  0  0  0  0 

+ 19  3  1  1  0  0  0 

+  3 52  1  0  0  0  0 

+  4 26  1  0  0  0  0 

+  4 28  1  0  0  0  0 

+  5 21  2  0  0  0  0 

+ 22  6  1  1  0  0  0 

+  6 58  1  0  0  0  0 

+ 24  7  1  6  0  0  0 

+  7 62  1  0  0  0  0 

+  8 27  2  0  0  0  0 

+  9 28  2  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 14  1  0  0  0  0 

+ 10 16  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 15  1  0  0  0  0 

+ 11 33  1  1  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 34  1  1  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 13 36  1  0  0  0  0 

+ 14 37  1  0  0  0  0 

+ 14 38  1  0  0  0  0 

+ 15 17  2  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 39  1  0  0  0  0 

+ 16 40  1  0  0  0  0 

+ 17 41  1  0  0  0  0 

+ 18 42  1  0  0  0  0 

+ 18 43  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 25  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+ 22 28  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 23 30  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 24 26  1  0  0  0  0 

+ 24 27  1  0  0  0  0 

+ 24 29  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 31  1  1  0  0  0 

+ 26 51  1  0  0  0  0 

+ 29 32  1  0  0  0  0 

+ 29 53  1  0  0  0  0 

+ 29 54  1  0  0  0  0 

+ 30 55  1  0  0  0  0 

+ 30 56  1  0  0  0  0 

+ 30 57  1  0  0  0  0 

+ 31 59  1  0  0  0  0 

+ 31 60  1  0  0  0  0 

+ 31 61  1  0  0  0  0 

+ 32 63  1  0  0  0  0 

+ 32 64  1  0  0  0  0 

+ 32 65  1  0  0  0  0 

+M  END

+> <cdk:Title>

+14845641

+

+> <PUBCHEM_COMPOUND_CID>

+14845641

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+798

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+10

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO9/c1-5-12(3)22(29)17(24)18(25)31-13(4)21(28,6-2)19(26)30-11-14-7-9-23-10-8-15(16(14)23)32-20(22)27/h7,12-13,15-17,24,28-29H,5-6,8-11H2,1-4H3/t12?,13-,15-,16-,17+,21+,22-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QFQNRSCMBIGVFI-UILPCYBTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.3

+

+> <PUBCHEM_EXACT_MASS>

+455.215532

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+455.49872

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CC)O)C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)[C@]1([C@H](C(=O)O[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CC)O)C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+143

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+455.215532

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+3

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  33  512  34  520  25  326  31  519  3  522  6  524  7  6

+

+$$$$
+14845643

+  CDK     0422161907

+

+ 68 70  0  0  0  0  0  0  0  0999 V2000

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+    5.8951    0.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7210    1.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1478    3.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6119    0.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6788   -1.3512    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

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+ 32 62  1  0  0  0  0 

+ 33 64  1  0  0  0  0 

+ 33 65  1  0  0  0  0 

+ 33 66  1  0  0  0  0 

+M  END

+> <cdk:Title>

+14845643

+

+> <PUBCHEM_COMPOUND_CID>

+14845643

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+827

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+10

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H35NO9/c1-6-13(4)23(30)18(25)19(26)32-14(5)22(29,12(2)3)20(27)31-11-15-7-9-24-10-8-16(17(15)24)33-21(23)28/h7,12-14,16-18,25,29-30H,6,8-11H2,1-5H3/t13?,14-,16-,17-,18+,22+,23-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LYCHAEUHBIADIF-CRUIESPDSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+469.231182

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H35NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+469.5253

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)[C@]1([C@H](C(=O)O[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C(C)C)O)C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+143

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+469.231182

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+3

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  34  512  35  521  28  324  30  519  3  522  6  523  7  6

+

+$$$$
+15060933

+  CDK     0422161907

+

+ 64 66  0  0  0  0  0  0  0  0999 V2000

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+ 30 57  1  0  0  0  0 

+ 31 58  1  0  0  0  0 

+ 31 59  1  0  0  0  0 

+ 31 60  1  0  0  0  0 

+M  END

+> <cdk:Title>

+15060933

+

+> <PUBCHEM_COMPOUND_CID>

+15060933

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+778

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16-,18-,21+,22+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MPPSDVYCCOJJIB-QCNRXRGQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+439.220617

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+439.49932

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+123

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+439.220617

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  32  511  33  523  29  518  4  520  5  6

+

+$$$$
+15060936

+  CDK     0422161907

+

+ 64 66  0  0  0  0  0  0  0  0999 V2000

+    5.1478   -0.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2818    1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+ 30 60  1  0  0  0  0 

+ 31 62  1  0  0  0  0 

+ 31 63  1  0  0  0  0 

+ 31 64  1  0  0  0  0 

+M  END

+> <cdk:Title>

+15060936

+

+> <PUBCHEM_COMPOUND_CID>

+15060936

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+767

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO8/c1-5-13(3)22(28)11-17(24)30-14(4)21(27,6-2)19(25)29-12-15-7-9-23-10-8-16(18(15)23)31-20(22)26/h7,13-14,16,18,27-28H,5-6,8-12H2,1-4H3/t13?,14-,16-,18-,21+,22+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RSAYAGSUOZFCIF-OEUVRSDQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+439.220617

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+439.49932

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C1(CC(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CC)O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)[C@]1(CC(=O)O[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CC)O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+123

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+439.220617

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  32  511  33  520  24  325  30  518  3  523  6  6

+

+$$$$
+15240755

+  CDK     0422161907

+

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+ 24 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+15240755

+

+> <PUBCHEM_COMPOUND_CID>

+15240755

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+531

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)24-12(4)19)16(21)23-9-13-5-7-18-8-6-14(20)15(13)18/h5,10-11,14-15,20,22H,6-9H2,1-4H3/t11-,14+,15+,17+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YFQPDKABPCMKCA-LDXOSZSPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+341.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+341.39938

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+341.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  516  3  618  4  58  25  6

+

+$$$$
+15286355

+  CDK     0422161907

+

+ 59 60  0  0  0  0  0  0  0  0999 V2000

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+ 20  5  1  6  0  0  0 

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+  6 19  2  0  0  0  0 

+  7 21  2  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 29  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 11 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 12 34  1  0  0  0  0 

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+ 13 16  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 16 39  1  0  0  0  0 

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+ 17 19  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 23  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 25 26  2  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 26 28  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+ 27 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+ 28 58  1  0  0  0  0 

+ 28 59  1  0  0  0  0 

+M  END

+> <cdk:Title>

+15286355

+

+> <PUBCHEM_COMPOUND_CID>

+15286355

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+680

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO7/c1-12(2)10-16(23)28-15-7-9-21-8-6-14(17(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6,10,13,15,17,22,25-26H,7-9,11H2,1-5H3/t13-,15+,17+,20-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XQRINBJLKOBTMI-XEQBAVFLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+397.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+397.46264

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)C)(C(C)(C)O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)(C(C)(C)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+397.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  617  3  520  5  69  29  5

+

+$$$$
+15286357

+  CDK     0422161907

+

+ 36 37  0  0  0  0  0  0  0  0999 V2000

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+ 10 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  2  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 16 31  1  0  0  0  0 

+ 16 32  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+M  END

+> <cdk:Title>

+15286357

+

+> <PUBCHEM_COMPOUND_CID>

+15286357

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+369

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAEgCFAIAoQAHUAAGwACYMQPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-methyl-2-butenoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-methylbut-2-enoic acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JWVMHVYNWULPCC-DGCLKSJQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+237.136493

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H19NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+237.29486

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=CC(=O)OC1CCN2C1C(=CC2)CO)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)C

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+237.136493

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  65  18  5

+

+$$$$
+15286358

+  CDK     0422161907

+

+ 58 59  0  0  0  0  0  0  0  0999 V2000

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+  6 20  2  0  0  0  0 

+  7  8  1  0  0  0  0 

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+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 28  1  1  0  0  0 

+  9 10  1  0  0  0  0 

+  9 29  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

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+ 10 31  1  0  0  0  0 

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+ 12 15  1  0  0  0  0 

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+ 14 36  1  0  0  0  0 

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+ 15 38  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 24 25  2  0  0  0  0 

+ 24 51  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 25 27  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 26 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+ 27 57  1  0  0  0  0 

+ 27 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+15286358

+

+> <PUBCHEM_COMPOUND_CID>

+15286358

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+636

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO6/c1-12(2)10-17(23)27-16-7-9-21-8-6-15(18(16)21)11-26-19(24)20(25,13(3)4)14(5)22/h6,10,13-14,16,18,22,25H,7-9,11H2,1-5H3/t14-,16+,18+,20-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZWERTNOSRULRHC-UQWBFEFOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.6

+

+> <PUBCHEM_EXACT_MASS>

+381.215138

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+381.46324

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+381.215138

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  616  3  619  4  68  28  5

+

+$$$$
+15558714

+  CDK     0422161907

+

+ 39 41  0  0  0  0  0  0  0  0999 V2000

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+ 20 36  1  0  0  0  0 

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+ 20 38  1  0  0  0  0 

+M  END

+> <cdk:Title>

+15558714

+

+> <PUBCHEM_COMPOUND_CID>

+15558714

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+474

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

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+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H19NO5/c1-14(18)6-11(16)19-8-9-2-4-15-5-3-10(13(9)15)20-12(17)7-14/h2,10,13,18H,3-8H2,1H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LYPPYMMHMYIYQI-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.9

+

+> <PUBCHEM_EXACT_MASS>

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+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H19NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

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+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1(CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1(CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1)O

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

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+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  3  37  11  38  9  3

+

+$$$$
+15559784

+  CDK     0422161907

+

+ 25 26  0  0  0  0  0  0  0  0999 V2000

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+M  CHG  1   1  -1

+M  CHG  1   4   1

+M  END

+> <cdk:Title>

+15559784

+

+> <PUBCHEM_COMPOUND_CID>

+15559784

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+228

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADDzhgAYAAAMQAgCAAiBCAACAAAAgAAAgCAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_NAME>

+7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+7-(hydroxymethyl)-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+7-methylol-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C8H13NO3/c10-5-6-1-3-9(12)4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VUMAFSXBFDKENO-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.8

+

+> <PUBCHEM_EXACT_MASS>

+171.089543

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C8H13NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+171.19372

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1C[N+]2(CC=C(C2C1O)CO)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1C[N+]2(CC=C(C2C1O)CO)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+58.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+171.089543

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+12

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+4  1  36  2  35  10  3

+

+$$$$
+15765644

+  CDK     0422161907

+

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+ 24 46  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 26 28  2  0  0  0  0 

+ 27 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+ 27 57  1  0  0  0  0 

+ 28 30  1  0  0  0  0 

+ 28 58  1  0  0  0  0 

+ 29 31  1  0  0  0  0 

+ 30 62  1  0  0  0  0 

+ 30 63  1  0  0  0  0 

+ 30 64  1  0  0  0  0 

+ 31 59  1  0  0  0  0 

+ 31 60  1  0  0  0  0 

+ 31 61  1  0  0  0  0 

+M  END

+> <cdk:Title>

+15765644

+

+> <PUBCHEM_COMPOUND_CID>

+15765644

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+786

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO8/c1-7-13(2)19(25)31-17-9-11-23-10-8-16(18(17)23)12-29-20(26)22(28,21(5,6)27)14(3)30-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7+/t14-,17+,18+,22-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LHYJPODIMQKZHJ-SRIRUZDDSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+439.220617

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+439.49932

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC(=O)C)(C(C)(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+123

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+439.220617

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  610  32  518  3  520  5  5

+

+$$$$
+15765645

+  CDK     0422161907

+

+ 36 37  0  0  0  0  0  0  0  0999 V2000

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+    6.8126    1.5061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    2.8723   -0.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8711   -1.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -2.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -2.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1865   -3.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0621   -3.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1080   -2.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  6  1  1  1  0  0  0 

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+  4 10  1  0  0  0  0 

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+  6 19  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  7 21  1  0  0  0  0 

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+ 16 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+M  END

+> <cdk:Title>

+15765645

+

+> <PUBCHEM_COMPOUND_CID>

+15765645

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+369

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAEgCFAIAoQAGUAAGwACYIQPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-methyl-2-butenoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-methylbut-2-enoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ILQKJOOWZFSMTN-DGCLKSJQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+237.136493

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H19NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+237.29486

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=CC(=O)OCC1=CCN2C1C(CC2)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+237.136493

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  55  18  6

+

+$$$$
+15967910

+  CDK     0422161907

+

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+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 16 39  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 24  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 23  1  1  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 25  2  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+15967910

+

+> <PUBCHEM_COMPOUND_CID>

+15967910

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+700

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAHwACbIYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27NO6/c1-5-13-10-12(2)18(3,23)17(22)25-11-14-6-8-20(4)9-7-15(19(14,20)24)26-16(13)21/h5-6,12,15,23H,7-11H2,1-4H3/b13-5-/t12-,15-,18-,19?,20?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RARMXUOEIPBHKK-SXDPZGTBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+365.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+365.42078

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)[O-])C)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)[O-])C)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+95.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+365.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  29  519  23  58  2  318  5  67  14  3

+

+$$$$
+16687858

+  CDK     0422161907

+

+ 49 51  0  0  0  0  0  0  0  0999 V2000

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+ 19 49  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+ 20 45  1  0  0  0  0 

+ 20 46  1  0  0  0  0 

+M  END

+> <cdk:Title>

+16687858

+

+> <PUBCHEM_COMPOUND_CID>

+16687858

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+364

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6MAAAAAAAAACAAAAAAAAAAWIAAAAAAAAABIAQAACwAAAAHgAAAAAADDzhgAYCAAMAAACAAiBCAACAAAAgAAAACAAIAAgCBAIAgQAEEAAGwACYAAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C8H11NO2.2C4H9.Sn/c10-5-6-1-3-9-4-2-7(11)8(6)9;2*1-3-4-2;/h1,7-8H,2-5H2;2*1,3-4H2,2H3;/q-2;;;+2/t7-,8-;;;/m1.../s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZTQZSNSVHTXWDK-MVYICHOISA-N

+

+> <PUBCHEM_EXACT_MASS>

+387.122024

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H29NO2Sn

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+386.11696

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCCC[Sn]1(OCC2=CCN3C2C(O1)CC3)CCCC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCCC[Sn]1(OCC2=CCN3[C@H]2[C@H](O1)CC3)CCCC

+

+> <PUBCHEM_CACTVS_TPSA>

+21.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+387.122024

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+5  21  66  22  6

+

+$$$$
+20056157

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

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+ 22 39  1  0  0  0  0 

+ 23 40  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+20056157

+

+> <PUBCHEM_COMPOUND_CID>

+20056157

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+620

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11?,12+,15+,16-,17?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LHVAZUAALQTANZ-JCRTWFDTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.3

+

+> <PUBCHEM_EXACT_MASS>

+341.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+341.35632

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C(=O)OC2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+341.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  12  318  23  58  2  317  4  519  5  59  25  6

+

+$$$$
+20056173

+  CDK     0422161907

+

+ 53 56  0  0  0  0  0  0  0  0999 V2000

+    2.0000    1.8409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0

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+    3.7226    1.6598    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0

+    4.5316    1.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    2.5668    2.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  1 14  1  0  0  0  0 

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+  2 22  1  0  0  0  0 

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+  3 17  1  0  0  0  0 

+  4 20  1  0  0  0  0 

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+  5 22  2  0  0  0  0 

+  6 23  2  0  0  0  0 

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+  7 10  1  0  0  0  0 

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+  7 14  1  6  0  0  0 

+  8  9  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  8 27  1  6  0  0  0 

+  9 11  1  0  0  0  0 

+  9 28  1  6  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 11 32  1  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 12 34  1  0  0  0  0 

+ 13 15  2  0  0  0  0 

+ 13 20  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 16 24  1  1  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 23  1  0  0  0  0 

+ 17 25  1  1  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 26  1  6  0  0  0 

+ 18 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+20056173

+

+> <PUBCHEM_COMPOUND_CID>

+20056173

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+681

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAEAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgIAAAAADXzhgEYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHEAAH4ACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27ClNO5/c1-12-8-18(2)9-15(22)25-14-5-7-21(11-20)6-4-13(16(14)21)10-24-17(23)19(12,3)26-18/h4,12,14,16H,5-11H2,1-3H3/q+1/t12-,14-,16-,18-,19+,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UIBOCRJJYNMZLO-NGVNURNMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+384.157776

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27ClNO5+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+384.87438

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC2(CC(=O)OC3CC[N+]4(C3C(=CC4)COC(=O)C1(O2)C)CCl)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CC[N@+]4([C@@H]3C(=CC4)COC(=O)[C@]1(O2)C)CCl)C

+

+> <PUBCHEM_CACTVS_TPSA>

+61.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+384.157776

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  24  517  25  518  26  67  14  68  27  69  28  6

+

+$$$$
+20106090

+  CDK     0422161907

+

+ 53 54  0  0  0  0  0  0  0  0999 V2000

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+ 10 28  1  0  0  0  0 

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+ 18 20  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

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+ 22 49  1  0  0  0  0 

+ 23 51  1  0  0  0  0 

+ 23 52  1  0  0  0  0 

+ 23 53  1  0  0  0  0 

+M  CHG  1   6   1

+M  END

+> <cdk:Title>

+20106090

+

+> <PUBCHEM_COMPOUND_CID>

+20106090

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+491

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-4-methyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H30NO5/c1-11(2)17(21,12(3)22-5)16(20)23-10-13-6-8-18(4)9-7-14(19)15(13)18/h6,11-12,14-15,19,21H,7-10H2,1-5H3/q+1/t12-,14+,15-,17?,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ATTSKHOTAFAWSP-NFGXYLJRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+328.212398

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H30NO5+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+328.4238

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H](C(C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)C)O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+76

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+328.212398

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  616  3  319  4  66  13  37  24  6

+

+$$$$
+20839516

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

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+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

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+ 20 24  2  0  0  0  0 

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+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+20839516

+

+> <PUBCHEM_COMPOUND_CID>

+20839516

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+627

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-3-11-8-13(9-20)18(2,23)17(22)24-10-12-4-6-19-7-5-14(15(12)19)25-16(11)21/h3-4,13-15,20,23H,5-10H2,1-2H3/b11-3-/t13-,14+,15+,18-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XVKRSUITGOSAJK-WWRMVBNGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  22  517  3  58  26  59  27  5

+

+$$$$
+21124823

+  CDK     0422161907

+

+ 56 58  0  0  0  0  0  0  0  0999 V2000

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+ 24 54  1  0  0  0  0 

+ 24 55  1  0  0  0  0 

+M  CHG  1   5   1

+M  END

+> <cdk:Title>

+21124823

+

+> <PUBCHEM_COMPOUND_CID>

+21124823

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+576

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADlzhgAYCAAMABgCAAiBCAACAAAAgAAAACAAIAAgDBAIAoQAHUAAHwACbMAPwYAgPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H32NO4/c1-6-17(3)12-24-16-8-10-20(5)9-7-15(19(16,20)22)11-23-13-18(4,21)14(17)2/h7,16,21-22H,2,6,8-13H2,1,3-5H3/q+1/t16-,17?,18?,19?,20?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HLOXXDPDCBWXKH-PISSXIKFSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+338.233134

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H32NO4+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+338.46168

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1(COC2CC[N+]3(C2(C(=CC3)COCC(C1=C)(C)O)O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC1(CO[C@@H]2CC[N+]3(C2(C(=CC3)COCC(C1=C)(C)O)O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+58.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+338.233134

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  21  36  2  318  4  35  12  37  25  6

+

+$$$$
+21586628

+  CDK     0422161907

+

+ 28 29  0  0  0  0  0  0  0  0999 V2000

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+M  CHG  1   3   1

+M  END

+> <cdk:Title>

+21586628

+

+> <PUBCHEM_COMPOUND_CID>

+21586628

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+227

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+2

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,8R)-7-(hydroxymethyl)-4-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,8R)-7-(hydroxymethyl)-4-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,8R)-7-(hydroxymethyl)-4-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,8R)-7-(hydroxymethyl)-4-methyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,8R)-4-methyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C9H16NO2/c1-10-4-2-7(6-11)9(10)8(12)3-5-10/h2,8-9,11-12H,3-6H2,1H3/q+1/t8-,9-,10?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IOFPKVOSTGDJOT-MGRQHWMJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.3

+

+> <PUBCHEM_EXACT_MASS>

+170.118104

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C9H16NO2+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+170.22884

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C[N+]12CCC(C1C(=CC2)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[N+]12CC[C@H]([C@H]1C(=CC2)CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+40.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+170.118104

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+12

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  53  10  34  13  6

+

+$$$$
+21586631

+  CDK     0422161907

+

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+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 23  1  0  0  0  0 

+ 20 23  2  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+21586631

+

+> <PUBCHEM_COMPOUND_CID>

+21586631

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+611

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAGwACbIQPYSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h4,9,12,14,16,22H,5-8,10H2,1-3H3/b11-9-/t12-,14-,16-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VDHBZYVHRJQOLV-SNBGCRMMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+335.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+335.3948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+335.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  21  616  3  57  25  68  26  6

+

+$$$$
+21606568

+  CDK     0422161907

+

+ 64 66  0  0  0  0  0  0  0  0999 V2000

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+    2.8660    0.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8457   -2.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5787   -2.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1188   -0.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5712   -2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+  1 13  1  0  0  0  0 

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+  2 11  1  0  0  0  0 

+  3 19  1  0  0  0  0 

+  3 25  1  0  0  0  0 

+  4 20  2  0  0  0  0 

+ 21  5  1  1  0  0  0 

+  5 30  1  0  0  0  0 

+ 24  6  1  6  0  0  0 

+  6 31  1  0  0  0  0 

+  7 25  2  0  0  0  0 

+  8 30  2  0  0  0  0 

+  9 31  2  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 15  1  0  0  0  0 

+ 10 17  1  0  0  0  0 

+ 11 13  1  0  0  0  0 

+ 11 16  1  0  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 34  1  0  0  0  0 

+ 12 35  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 36  1  1  0  0  0 

+ 14 37  1  0  0  0  0 

+ 14 38  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

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+ 15 40  1  0  0  0  0 

+ 16 18  2  0  0  0  0 

+ 16 19  1  0  0  0  0 

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+ 17 42  1  0  0  0  0 

+ 17 43  1  0  0  0  0 

+ 18 44  1  0  0  0  0 

+ 19 45  1  0  0  0  0 

+ 19 46  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 21 27  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

+ 22 26  1  6  0  0  0 

+ 22 47  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 28  2  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 27 52  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+ 28 29  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+ 29 57  1  0  0  0  0 

+ 29 58  1  0  0  0  0 

+ 30 32  1  0  0  0  0 

+ 31 33  1  0  0  0  0 

+ 32 59  1  0  0  0  0 

+ 32 60  1  0  0  0  0 

+ 32 61  1  0  0  0  0 

+ 33 62  1  0  0  0  0 

+ 33 63  1  0  0  0  0 

+ 33 64  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1  10   1

+M  END

+> <cdk:Title>

+21606568

+

+> <PUBCHEM_COMPOUND_CID>

+21606568

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+940

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHEAAH4ACaIYP6bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H31NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19H,9-12H2,1-6H3/b17-7-/t13-,18+,19-,22-,23?,24?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VKGRQHHTTJZYME-BNRKOEEPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+465.199882

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H31NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+465.49354

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)[O-])C)(C)OC(=O)C)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/[C@H]([C@@H]([C@](C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)[O-])C)(C)OC(=O)C)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+128

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+465.199882

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  17  313  36  511  2  322  26  621  5  524  6  6

+

+$$$$
+21671366

+  CDK     0422161907

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+    8.4279    3.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 23 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+21671366

+

+> <PUBCHEM_COMPOUND_CID>

+21671366

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+395

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAAAAAADDzhmAcyCIMABACAAiBCAACCAAAgAAAIiAAICIgbJiKAsRinMAAmwAGeqAfQwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,8R)-7-(benzyloxymethyl)-1-(2-methoxyethoxymethoxy)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,8R)-1-(2-methoxyethoxymethoxy)-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,8R)-1-(2-methoxyethoxymethoxy)-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,8R)-1-(2-methoxyethoxymethoxy)-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,8R)-7-(benzoxymethyl)-1-(2-methoxyethoxymethoxy)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27NO4/c1-21-11-12-22-15-24-18-8-10-20-9-7-17(19(18)20)14-23-13-16-5-3-2-4-6-16/h2-7,18-19H,8-15H2,1H3/t18-,19-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JNKJJKUIBGGCIF-RTBURBONSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+333.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+333.42198

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+COCCOCOC1CCN2C1C(=CC2)COCC3=CC=CC=C3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+COCCOCO[C@@H]1CCN2[C@@H]1C(=CC2)COCC3=CC=CC=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+40.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+333.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  516  19  816  20  819  21  820  22  821  23  822  23  86  25  6

+

+$$$$
+21671448

+  CDK     0422161907

+

+ 50 53  0  0  0  0  0  0  0  0999 V2000

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+ 24 25  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+21671448

+

+> <PUBCHEM_COMPOUND_CID>

+21671448

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+437

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgAAAAAADDzhmAYwAIMABACAAiBCAACCAAAgAAAIiAAICIgKJiKAsRiHMAAmwAGYqAfQwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1S,8S)-1-benzyloxy-7-(benzyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1S,8S)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_NAME>

+(1S,8S)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1S,8S)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1S,8S)-1-benzoxy-7-(benzoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H25NO2/c1-3-7-18(8-4-1)15-24-17-20-11-13-23-14-12-21(22(20)23)25-16-19-9-5-2-6-10-19/h1-11,21-22H,12-17H2/t21-,22-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LYUWWEIWXAOYSK-VXKWHMMOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.8

+

+> <PUBCHEM_EXACT_MASS>

+335.188529

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H25NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+335.4394

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC=C(C2C1OCC3=CC=CC=C3)COCC4=CC=CC=C4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC=C([C@H]2[C@H]1OCC3=CC=CC=C3)COCC4=CC=CC=C4

+

+> <PUBCHEM_CACTVS_TPSA>

+21.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+335.188529

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+5  1  513  15  813  16  815  18  816  19  817  20  817  21  818  22  819  22  820  23  821  24  823  25  824  25  84  26  6

+

+$$$$
+21762186

+  CDK     0422161907

+

+ 49 51  0  0  0  0  0  0  0  0999 V2000

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+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+21762186

+

+> <PUBCHEM_COMPOUND_CID>

+21762186

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+609

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB7OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSGACAAAAgAAAACACIAAgCBAIAoSAPEAAGxgCYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H24N2O6/c1-17(2,3)25-16(22)19-8-13(20)23-10-11-4-6-18-7-5-12(15(11)18)24-14(21)9-19/h4,12,15H,5-10H2,1-3H3/t12-,15-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CGMWXTLYQWFBLM-IUODEOHRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+352.163436

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H24N2O6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+352.38226

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)(C)OC(=O)N1CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)(C)OC(=O)N1CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1

+

+> <PUBCHEM_CACTVS_TPSA>

+85.4

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+352.163436

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  27  59  26  6

+

+$$$$
+21762187

+  CDK     0422161907

+

+ 34 36  0  0  0  0  0  0  0  0999 V2000

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+ 17 18  1  0  0  0  0 

+ 18 32  1  0  0  0  0 

+ 18 33  1  0  0  0  0 

+M  END

+> <cdk:Title>

+21762187

+

+> <PUBCHEM_COMPOUND_CID>

+21762187

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+407

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceBzOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQAAAADDzhgAYACAPABACIAiDSCACAAAAgAAAACICIAAgCBAIAoSAHEAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C12H16N2O4/c15-10-5-13-6-11(16)18-9-2-4-14-3-1-8(7-17-10)12(9)14/h1,9,12-13H,2-7H2/t9-,12-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LFEANGZNQFLNMZ-BXKDBHETSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+252.111007

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C12H16N2O4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+252.26644

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC=C3C2C1OC(=O)CNCC(=O)OC3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC=C3[C@@H]2[C@@H]1OC(=O)CNCC(=O)OC3

+

+> <PUBCHEM_CACTVS_TPSA>

+67.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+252.111007

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+18

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  19  68  20  5

+

+$$$$
+21762188

+  CDK     0422161907

+

+ 46 48  0  0  0  0  0  0  0  0999 V2000

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+  8 12  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  8 26  1  0  0  0  0 

+  9 19  1  0  0  0  0 

+  9 21  1  0  0  0  0 

+  9 22  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 15  1  0  0  0  0 

+ 10 27  1  6  0  0  0 

+ 11 13  1  0  0  0  0 

+ 11 28  1  1  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 16  2  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 23  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+21762188

+

+> <PUBCHEM_COMPOUND_CID>

+21762188

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+630

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB7OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAQCAAADDzhgAYACAPABgCIAiHSGACAAAAgAAAACIGIAAgCBBIAoSAHUAAG1gCYIAP3QAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H20N2O7/c19-12(1-2-13(20)21)18-7-14(22)24-9-10-3-5-17-6-4-11(16(10)17)25-15(23)8-18/h3,11,16H,1-2,4-9H2,(H,20,21)/p+1/t11-,16-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QLFHGKVZOBDEQE-BDJLRTHQSA-O

+

+> <PUBCHEM_XLOGP3_AA>

+-3.7

+

+> <PUBCHEM_EXACT_MASS>

+353.134876

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H21N2O7+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.34714

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1C[NH+]2CC=C3C2C1OC(=O)CN(CC(=O)OC3)C(=O)CCC(=O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1C[NH+]2CC=C3[C@@H]2[C@@H]1OC(=O)CN(CC(=O)OC3)C(=O)CCC(=O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+115

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.134876

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  27  611  28  5

+

+$$$$
+21762361

+  CDK     0422161907

+

+ 53 56  0  0  0  0  0  0  0  0999 V2000

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+    4.8651    3.9040    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

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+  4 22  1  0  0  0  0 

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+  6 22  2  0  0  0  0 

+  7  8  1  0  0  0  0 

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+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

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+ 10 11  1  0  0  0  0 

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+ 14 35  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 15 20  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

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+ 17 40  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

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+ 18 42  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 20 22  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 24 26  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+M  END

+> <cdk:Title>

+21762361

+

+> <PUBCHEM_COMPOUND_CID>

+21762361

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+602

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OABgAAAAAAAAAAAAAAAAAWIAAAAkAAAAAAAQAAAAAAAAHgQAAAAADTzlwAaCCAMABAiIAiDSCACAAQAgABAACAEIAAgCBBIgoQAHEAAGwAC4IAPYbggOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27NO4S2/c1-19(25-7-2-8-26-19)11-13-9-16(21)23-12-14-3-5-20-6-4-15(18(14)20)24-17(22)10-13/h3,13,15,18H,2,4-12H2,1H3/t13?,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GIIGQJQFXGJSQD-HQKHBYFDSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.9

+

+> <PUBCHEM_EXACT_MASS>

+397.13815

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27NO4S2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+397.55198

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1(SCCCS1)CC2CC(=O)OCC3=CCN4C3C(CC4)OC(=O)C2

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1(SCCCS1)CC2CC(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC(=O)C2

+

+> <PUBCHEM_CACTVS_TPSA>

+106

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+397.13815

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  17  38  27  69  28  6

+

+$$$$
+21762363

+  CDK     0422161907

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+ 18 39  1  0  0  0  0 

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+ 25 48  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+21762363

+

+> <PUBCHEM_COMPOUND_CID>

+21762363

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+673

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB7OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADTzhgAYCCAMQBgCoAyDyCAKAAAAgAAAACAF4AAgDBBIAoQAHEAAGwACZIAPYbggOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H24N2O7/c1-11(19-26-10-15(21)22)6-12-7-16(23)25-9-13-2-4-20-5-3-14(18(13)20)27-17(24)8-12/h2,12,14,18H,3-10H2,1H3,(H,21,22)/b19-11-/t12?,14-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CBTGYSWMKUVCNN-KRSFVLBJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-2.7

+

+> <PUBCHEM_EXACT_MASS>

+380.158351

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H24N2O7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+380.39236

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=NOCC(=O)O)CC1CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C(=N/OCC(=O)O)/CC1CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1

+

+> <PUBCHEM_CACTVS_TPSA>

+115

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+380.158351

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+12

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  611  29  618  39  3

+

+$$$$
+23305243

+  CDK     0422161907

+

+ 48 51  0  0  0  0  0  0  0  0999 V2000

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+    4.0171   -2.3240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+    5.6669    1.7151    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+  1  8  1  0  0  0  0 

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+ 18 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

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+ 20 23  1  0  0  0  0 

+ 20 24  2  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+23305243

+

+> <PUBCHEM_COMPOUND_CID>

+23305243

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+685

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-3-11-8-18(10-24-18)17(2,22)16(21)23-9-12-4-6-19-7-5-13(14(12)19)25-15(11)20/h3-4,13-14,22H,5-10H2,1-2H3/b11-3+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GIZHBBIDFVTESC-QDEBKDIKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.2

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+88.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  27  311  22  38  12  39  26  3

+

+$$$$
+23305253

+  CDK     0422161907

+

+ 55 57  0  0  0  0  0  0  0  0999 V2000

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+ 19  5  1  6  0  0  0 

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+ 18 21  1  0  0  0  0 

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+ 19 23  1  0  0  0  0 

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+ 20 22  1  0  0  0  0 

+ 20 25  1  1  0  0  0 

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+ 21 22  1  0  0  0  0 

+ 21 26  2  0  0  0  0 

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+ 24 47  1  0  0  0  0 

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+ 25 50  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+23305253

+

+> <PUBCHEM_COMPOUND_CID>

+23305253

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+717

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbMYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H28NO7/c1-12-10-13(6-9-21)16(22)27-15-5-8-20(3)7-4-14(19(15,20)25)11-26-17(23)18(12,2)24/h4,6,12,15,21,24-25H,5,7-11H2,1-3H3/q+1/b13-6-/t12-,15-,18-,19+,20?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SFTHPGHXDNRVHD-NRWGUAIOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.9

+

+> <PUBCHEM_EXACT_MASS>

+382.186577

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H28NO7+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+382.42812

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CCO)C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)O)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C/C(=C/CO)/C(=O)O[C@@H]2CC[N+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+113

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+382.186577

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  510  28  520  25  519  5  68  15  3

+

+$$$$
+23350898

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

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+ 17 20  2  0  0  0  0 

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+ 20 21  1  0  0  0  0 

+ 20 47  1  0  0  0  0 

+ 21 48  1  0  0  0  0 

+ 21 49  1  0  0  0  0 

+ 21 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+23350898

+

+> <PUBCHEM_COMPOUND_CID>

+23350898

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+429

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCAAMABACAAiBCAACAAAAgAAAACAAIAAgCBAIAoQAHEAAGwACYIAPQQBAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO2/c1-4-15-9-13(2)14(3)10-20-12-16-5-7-19-8-6-17(18(16)19)21-11-15/h4-5,13-14,17-18H,6-12H2,1-3H3/b15-4+/t13-,14-,17-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HJOOXTWCVPOHPT-CDDYAFGSSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.9

+

+> <PUBCHEM_EXACT_MASS>

+291.219829

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+291.42836

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(COCC2=CCN3C2C(CC3)OC1)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@H]([C@@H](COCC2=CCN3[C@H]2[C@@H](CC3)OC1)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+21.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+291.219829

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  18  513  19  54  22  55  23  5

+

+$$$$
+23968120

+  CDK     0422161907

+

+ 48 49  0  0  0  0  0  0  0  0999 V2000

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+ 20 44  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 21 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+23968120

+

+> <PUBCHEM_COMPOUND_CID>

+23968120

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+422

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAGUAAGwACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-isopropyl-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-3-methyl-2-propan-2-ylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-3-methyl-2-propan-2-ylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 3-methyl-2-oxidanyl-2-propan-2-yl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-isopropyl-3-methyl-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO4/c1-10(2)16(20,11(3)4)15(19)21-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NALAQINIUUHDCL-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+297.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+297.38988

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+70

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+297.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  36  10  3

+

+$$$$
+26879145

+  CDK     0422161907

+

+ 50 51  0  0  0  0  0  0  0  0999 V2000

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+ 22 47  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+M  CHG  1   6   1

+M  END

+> <cdk:Title>

+26879145

+

+> <PUBCHEM_COMPOUND_CID>

+26879145

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+477

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-4-methyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H28NO5/c1-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17(4)8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,6-9H2,1-4H3/q+1/t11-,13-,14-,16-,17?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RQCPSSAEPWERKH-HLLMZBCASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+314.196748

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H28NO5+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+314.39722

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+87

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+314.196748

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  516  3  619  5  66  13  37  23  6

+

+$$$$
+38364109

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

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+    5.4566   -2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.8211   -3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.7239   -0.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 10  1  0  0  0  0 

+  1 19  1  0  0  0  0 

+  2  8  1  0  0  0  0 

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+ 18  4  1  1  0  0  0 

+  4 46  1  0  0  0  0 

+ 17  5  1  6  0  0  0 

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+  6 19  2  0  0  0  0 

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+  9 14  1  0  0  0  0 

+  9 25  1  6  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 26  1  6  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 15  2  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 23  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 24  1  6  0  0  0 

+ 20 36  1  0  0  0  0 

+ 22 37  1  0  0  0  0 

+ 22 38  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 23 40  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+38364109

+

+> <PUBCHEM_COMPOUND_CID>

+38364109

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+620

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO7/c1-9-13(18)23-8-10-4-6-17(22)7-5-11(12(10)17)24-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+,16-,17?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LJYFZKKLKJAKAX-NAOKIEPVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.3

+

+> <PUBCHEM_EXACT_MASS>

+341.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+341.35632

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(C1(C)O)(C)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+341.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  26  68  2  320  24  618  4  517  5  69  25  6

+

+$$$$
+44374956

+  CDK     0422161907

+

+ 40 42  0  0  0  0  0  0  0  0999 V2000

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+    2.0000   -2.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.0621   -3.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4775   -4.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  5  1  0  0  0  0 

+  7  2  1  1  0  0  0 

+  2 33  1  0  0  0  0 

+  3 13  1  0  0  0  0 

+  3 14  1  0  0  0  0 

+  4 14  2  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  8  1  0  0  0  0 

+  5 10  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 11  1  0  0  0  0 

+  6 22  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 23  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  8 25  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

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+ 11 12  2  0  0  0  0 

+ 11 13  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

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+ 15 35  1  0  0  0  0 

+ 16 17  2  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 18 20  2  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 19 21  2  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   5   1

+M  END

+> <cdk:Title>

+44374956

+

+> <PUBCHEM_COMPOUND_CID>

+44374956

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+430

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAECAAADDzhmAYwCIMQBgCIAiDSCACCAAAgAAAoiAEIAIgKNDKAtRCGcAAmwAGYqAfYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-phenylacetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-phenylacetic acid [(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-phenylacetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-phenylethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-phenylacetic acid [(7R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H19NO4/c18-14-7-9-17(20)8-6-13(16(14)17)11-21-15(19)10-12-4-2-1-3-5-12/h1-6,14,16,18H,7-11H2/t14-,16?,17?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WVBPDSBXXQQJGX-ODIFPOPNSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.3

+

+> <PUBCHEM_EXACT_MASS>

+289.131408

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H19NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+289.32636

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1C[N+]2(CC=C(C2C1O)COC(=O)CC3=CC=CC=C3)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)CC3=CC=CC=C3)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+64.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+289.131408

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+5  1  316  17  816  18  817  19  818  20  819  21  87  2  520  21  86  22  3

+

+$$$$
+53462637

+  CDK     0422161907

+

+ 69 71  0  0  0  0  0  0  0  0999 V2000

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+ 33 65  1  0  0  0  0 

+ 34 63  1  0  0  0  0 

+ 34 66  1  0  0  0  0 

+ 34 67  1  0  0  0  0 

+M  END

+> <cdk:Title>

+53462637

+

+> <PUBCHEM_COMPOUND_CID>

+53462637

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+874

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+11

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+4

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H35NO10/c1-6-21(5,29)23(31)17(25)18(26)33-13(4)22(30,12(2)3)19(27)32-11-14-7-9-24-10-8-15(16(14)24)34-20(23)28/h7,12-13,15-17,25,29-31H,6,8-11H2,1-5H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZMTPMWQLYFVWSP-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+485.226096

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H35NO10

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+485.5247

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+163

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+485.226096

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+7

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+3

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  16  313  14  326  32  319  3  321  4  323  7  324  8  3

+

+$$$$
+56776345

+  CDK     0422161907

+

+ 46 48  0  0  0  0  0  0  0  0999 V2000

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+  1  9  1  0  0  0  0 

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+ 21 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+56776345

+

+> <PUBCHEM_COMPOUND_CID>

+56776345

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+575

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO6/c1-9-13(18)22-8-10-4-6-17-7-5-11(12(10)17)23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WOPYGCANEAIOEM-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+325.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+325.35692

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+325.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+18  23  315  3  316  4  38  12  39  10  3

+

+$$$$
+71358863

+  CDK     0422161907

+

+ 23 24  0  0  0  0  0  0  0  0999 V2000

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+    5.9596    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4788    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4788    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.2710    0.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2934   -1.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  6  1  1  6  0  0  0 

+  1 22  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 23  1  0  0  0  0 

+  3 12  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  7  1  0  0  0  0 

+  4  9  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5 10  1  0  0  0  0 

+  5 13  1  6  0  0  0 

+  6  8  1  0  0  0  0 

+  6 14  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 15  1  0  0  0  0 

+  7 16  1  0  0  0  0 

+  8 17  1  0  0  0  0 

+  8 18  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 19  1  0  0  0  0 

+  9 20  1  0  0  0  0 

+ 10 11  2  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 11 21  1  0  0  0  0 

+M  END

+> <cdk:Title>

+71358863

+

+> <PUBCHEM_COMPOUND_CID>

+71358863

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+249

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYACAMAAgCIAiDSCACAAAAgAAAACAEIAEgCFBoAgQAEUAAGwACYEYPaSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid

+

+> <PUBCHEM_IUPAC_NAME>

+(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylic acid

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C8H11NO3/c10-6-2-4-9-3-1-5(7(6)9)8(11)12/h1,6-7,10H,2-4H2,(H,11,12)/t6-,7+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WSZTWPVDCMDTLF-NKWVEPMBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-3

+

+> <PUBCHEM_EXACT_MASS>

+169.073893

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C8H11NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+169.17784

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC=C(C2C1O)C(=O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC=C([C@@H]2[C@H]1O)C(=O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+60.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+169.073893

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+12

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  65  13  6

+

+$$$$
+71440312

+  CDK     0422161907

+

+ 44 45  0  0  0  0  0  0  0  0999 V2000

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+    8.1508    1.4826    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+    1.8711   -0.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -0.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -1.4235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

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+ 12 29  1  0  0  0  0 

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+ 14 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

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+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

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+ 18 37  1  0  0  0  0 

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+ 20 21  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+71440312

+

+> <PUBCHEM_COMPOUND_CID>

+71440312

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+461

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQQGUAAGwACaIAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetoxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-acetyloxy-2-methylbutanoic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-acetoxy-2-methyl-butyric acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H23NO5/c1-4-15(3,21-10(2)17)14(19)20-9-11-5-7-16-8-6-12(18)13(11)16/h5,12-13,18H,4,6-9H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WZYYIFYCXJFFSX-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.3

+

+> <PUBCHEM_EXACT_MASS>

+297.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+297.34682

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)(C(=O)OCC1=CCN2C1C(CC2)O)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)(C(=O)OCC1=CCN2C1C(CC2)O)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+297.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  315  18  37  11  3

+

+$$$$
+72701752

+  CDK     0422161907

+

+ 48 49  0  0  0  0  0  0  0  0999 V2000

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+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+72701752

+

+> <PUBCHEM_COMPOUND_CID>

+72701752

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+524

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+4

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPaQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3,4-trihydroxy-2,3-dimethyl-pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3,4-trihydroxy-2,3-dimethylpentanoic acid [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3,4-trihydroxy-2,3-dimethylpentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dimethyl-2,3,4-tris(oxidanyl)pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3,4-trihydroxy-2,3-dimethyl-valeric acid [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO7/c1-9(17)14(2,20)15(3,21)13(19)23-8-10-4-6-16(22)7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3/t9?,11-,12+,14?,15?,16?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SQELQFHEBQYPIY-WURLTKQQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-2.4

+

+> <PUBCHEM_EXACT_MASS>

+331.163102

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+331.3615

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+125

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+331.163102

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  310  2  617  4  318  5  320  6  39  24  6

+

+$$$$
+72702799

+  CDK     0422161907

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

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+ 24 44  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+72702799

+

+> <PUBCHEM_COMPOUND_CID>

+72702799

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+575

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-acetyloxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7S,8R)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15+,17-,18?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LQRKAEIDKZNCJO-BISWWHHVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+357.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+357.39878

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C)[O-])O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+357.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  58  2  317  4  621  7  69  26  5

+

+$$$$
+72702800

+  CDK     0422161907

+

+ 69 70  0  0  0  0  0  0  0  0999 V2000

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+ 32 67  1  0  0  0  0 

+ 32 68  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1  10   1

+M  END

+> <cdk:Title>

+72702800

+

+> <PUBCHEM_COMPOUND_CID>

+72702800

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+754

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+4

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(7S,8R)-7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-[2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-[2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(7S,8R)-7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H37NO9/c1-12(2)21(28,14(5)24)19(26)31-11-16-7-9-23(30)10-8-17(18(16)23)32-20(27)22(29,13(3)4)15(6)25/h7,12-15,17-18,24-25,28-29H,8-11H2,1-6H3/t14?,15?,17-,18+,21?,22?,23?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JOXYCJBGFZZTJW-RQIHRTNVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+459.246832

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H37NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+459.53048

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O

+

+> <PUBCHEM_CACTVS_TPSA>

+152

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+459.246832

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  511  33  510  2  320  4  322  6  323  7  328  9  3

+

+$$$$
+73759932

+  CDK     0422161907

+

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+ 23 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+73759932

+

+> <PUBCHEM_COMPOUND_CID>

+73759932

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+574

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-methyl-2-butenoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylbut-2-enoic acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h5-7,15-16H,8-11H2,1-4H3/b12-5+,13-6+/t15-,16-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HMXNAWUWVBSLJC-CSEAUEQQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.2

+

+> <PUBCHEM_EXACT_MASS>

+319.178358

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+319.3954

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+319.178358

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  66  24  5

+

+$$$$
+73893110

+  CDK     0422161907

+

+ 29 30  0  0  0  0  0  0  0  0999 V2000

+    6.7823   -0.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -0.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6473   -2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5254    1.9266    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.5254    0.9266    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    6.4716    0.6219    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    6.4716    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0552    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9865    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653   -0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9782   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5262    0.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0342    0.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0090    2.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2206    2.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5161    1.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5161    1.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8265    2.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0374    2.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3665    1.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2870   -0.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8793   -0.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3889   -0.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8711   -1.0939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -1.8293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -2.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  6  1  0  0  0  0 

+  1 26  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  3 13  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  7  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  9  1  0  0  0  0 

+  5 15  1  0  0  0  0 

+  6  8  1  0  0  0  0 

+  6 16  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 17  1  0  0  0  0 

+  7 18  1  0  0  0  0 

+  8 19  1  0  0  0  0 

+  8 20  1  0  0  0  0 

+  9 11  2  0  0  0  0 

+  9 12  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 21  1  0  0  0  0 

+ 10 22  1  0  0  0  0 

+ 11 23  1  0  0  0  0 

+ 12 24  1  0  0  0  0 

+ 12 25  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 27  1  0  0  0  0 

+ 14 28  1  0  0  0  0 

+ 14 29  1  0  0  0  0 

+M  END

+> <cdk:Title>

+73893110

+

+> <PUBCHEM_COMPOUND_CID>

+73893110

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+275

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADccByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAAgCFAIAoQAGUAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C10H15NO3/c1-7(12)14-6-8-2-4-11-5-3-9(13)10(8)11/h2,9-10,13H,3-6H2,1H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AQQTZLFLCJSGRV-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+197.105193

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C10H15NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+197.231

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=O)OCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=O)OCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+197.105193

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+14

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  35  9  3

+

+$$$$
+73893120

+  CDK     0422161907

+

+ 34 35  0  0  0  0  0  0  0  0999 V2000

+    3.6473   -0.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1427   -0.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    0.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7856   -2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9074    1.9236    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.9074    0.9236    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.9563    0.6146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.3685    1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536    2.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4372    1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1642   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6691   -0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3601   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4534   -1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4319   -1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9082    0.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3439    0.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9078    1.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9078    1.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2085    2.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4194    2.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3910    2.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6025    2.7953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0572    1.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5504   -0.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1437   -0.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7705   -1.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1685   -2.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9498   -1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3040   -2.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0386   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5598   -1.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  7  1  0  0  0  0 

+  1 14  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  3 14  2  0  0  0  0 

+  4 16  2  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  9  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 18  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 19  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 20  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  9 22  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+ 10 12  2  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 24  1  0  0  0  0 

+ 11 25  1  0  0  0  0 

+ 12 26  1  0  0  0  0 

+ 13 27  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 15 29  1  0  0  0  0 

+ 15 30  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 17 32  1  0  0  0  0 

+ 17 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+M  END

+> <cdk:Title>

+73893120

+

+> <PUBCHEM_COMPOUND_CID>

+73893120

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+364

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAAIAAgCBAIAoQAHEAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid (7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid (7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C12H17NO4/c1-8(14)16-7-10-3-5-13-6-4-11(12(10)13)17-9(2)15/h3,11-12H,4-7H2,1-2H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WIDNPNFLUCYNMB-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+239.115758

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C12H17NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+239.26768

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+239.115758

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  36  10  3

+

+$$$$
+73893122

+  CDK     0422161907

+

+ 64 65  0  0  0  0  0  0  0  0999 V2000

+    6.8396    1.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.1924    1.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.9779   -0.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0997    3.2866    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    8.0997    2.2866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    7.1487    1.9776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    6.5609    2.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1487    3.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0459    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0459    3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.3566    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8615    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5525   -0.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743   -0.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.6458   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653   -1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   11.6243   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   11.9349   -1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   12.9134   -1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9782   -2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   13.2241   -2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   14.2026   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   14.5133   -3.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 26 61  1  0  0  0  0 

+ 27 62  1  0  0  0  0 

+ 27 63  1  0  0  0  0 

+ 27 64  1  0  0  0  0 

+M  END

+> <cdk:Title>

+73893122

+

+> <PUBCHEM_COMPOUND_CID>

+73893122

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+503

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+15

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBBIAoQAHEAAGwACYIAPYyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-heptanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl heptanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+heptanoic acid [7-(1-oxoheptoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-heptanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl heptanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7-heptanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl heptanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+enanthic acid (7-enanthyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H37NO4/c1-3-5-7-9-11-20(24)26-17-18-13-15-23-16-14-19(22(18)23)27-21(25)12-10-8-6-4-2/h13,19,22H,3-12,14-17H2,1-2H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SORBXVKEWSKHDG-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+4.8

+

+> <PUBCHEM_EXACT_MASS>

+379.272259

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H37NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+379.53348

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+379.272259

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  36  10  3

+

+$$$$
+73893125

+  CDK     0422161907

+

+ 46 48  0  0  0  0  0  0  0  0999 V2000

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+ 22 45  1  0  0  0  0 

+M  END

+> <cdk:Title>

+73893125

+

+> <PUBCHEM_COMPOUND_CID>

+73893125

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+547

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgSFBYAoQAGUAAH4ACcIAPaSBAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(2-hydroxy-3,4-dimethyl-5-oxo-tetrahydrofuran-2-yl)acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-(2-hydroxy-3,4-dimethyl-5-oxo-2-oxolanyl)acetic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(2-hydroxy-3,4-dimethyl-5-oxooxolan-2-yl)acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(3,4-dimethyl-2-oxidanyl-5-oxidanylidene-oxolan-2-yl)ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-(2-hydroxy-5-keto-3,4-dimethyl-tetrahydrofuran-2-yl)acetic acid (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO6/c1-9-10(2)16(21,23-15(9)20)7-13(19)22-8-11-3-5-17-6-4-12(18)14(11)17/h3,9-10,12,14,18,21H,4-8H2,1-2H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MEEDHZVTHHKQTR-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+325.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+325.35692

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(OC1=O)(CC(=O)OCC2=CCN3C2C(CC3)O)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(C(OC1=O)(CC(=O)OCC2=CCN3C2C(CC3)O)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+325.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  314  21  317  22  315  4  38  12  3

+

+$$$$
+78358487

+  CDK     0422161907

+

+ 53 55  0  0  0  0  0  0  0  0999 V2000

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+  1 10  1  0  0  0  0 

+  1 21  1  0  0  0  0 

+  2 19  1  0  0  0  0 

+  2 24  1  0  0  0  0 

+ 16  3  1  1  0  0  0 

+  3 48  1  0  0  0  0 

+ 20  4  1  6  0  0  0 

+  4 52  1  0  0  0  0 

+ 22  5  1  6  0  0  0 

+  5 53  1  0  0  0  0 

+  6 21  2  0  0  0  0 

+  7 24  2  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 27  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  1  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 15  2  0  0  0  0 

+ 13 19  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 16 22  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 23  1  1  0  0  0 

+ 17 36  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 20 25  1  0  0  0  0 

+ 22 26  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 25 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+78358487

+

+> <PUBCHEM_COMPOUND_CID>

+78358487

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+635

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FMWJEBGSMAOQNN-YLFNNMARSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+369.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+369.40948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@@H](C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+369.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  517  23  516  3  520  4  622  5  69  27  5

+

+$$$$
+91735634

+  CDK     0422161907

+

+ 41 42  0  0  0  0  0  0  0  0999 V2000

+    4.6802   -0.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1756   -0.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.8184   -2.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.9402    1.1345    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.9892    0.8255    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.4014    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.4149   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4648   -1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.3370   -2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0715   -1.6116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.5927   -0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5162   -2.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.9142   -3.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6955   -2.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  7  1  0  0  0  0 

+  1 14  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  3 14  2  0  0  0  0 

+  4 16  2  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  9  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 21  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 22  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+ 10 12  2  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 18  2  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 17 32  1  0  0  0  0 

+ 17 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 35  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91735634

+

+> <PUBCHEM_COMPOUND_CID>

+91735634

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+467

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-(acetoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-methyl-2-butenoic acid [7-(acetyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-(acetyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-(acetyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylbut-2-enoic acid [7-(acetoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H21NO4/c1-4-10(2)15(18)20-13-6-8-16-7-5-12(14(13)16)9-19-11(3)17/h4-5,13-14H,6-9H2,1-3H3/b10-4+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CDOCTOILMMGBHV-ONNFQVAWSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+279.147058

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H21NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+279.33154

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OC1CCN2C1C(=CC2)COC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+279.147058

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  36  10  3

+

+$$$$
+91746708

+  CDK     0422161907

+

+ 49 53  0  0  0  0  0  0  0  0999 V2000

+    6.2764   -1.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3100   -3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.3100   -1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.1469    0.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5454    0.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+ 10  1  1  6  0  0  0 

+  1 12  1  0  0  0  0 

+  9  2  1  1  0  0  0 

+  2 13  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 17  1  0  0  0  0 

+ 14  4  1  1  0  0  0 

+  4 47  1  0  0  0  0 

+  5 23  1  0  0  0  0 

+  5 26  1  0  0  0  0 

+  6 15  2  0  0  0  0 

+  7 23  2  0  0  0  0 

+  8 16  1  0  0  0  0 

+  8 20  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 14  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 15  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 18  1  6  0  0  0 

+ 12 29  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 14 21  1  0  0  0  0 

+ 14 23  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 22  1  0  0  0  0 

+ 16 32  1  6  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 33  1  6  0  0  0 

+ 18 34  1  0  0  0  0 

+ 18 35  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 22 25  2  0  0  0  0 

+ 22 26  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 26 48  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91746708

+

+> <PUBCHEM_COMPOUND_CID>

+91746708

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+722

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEiQAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO7/c1-10-18(26-10)8-17(9-24-17)16(2,22)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10-,12+,13+,16-,17-,18-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LTFQUYMOUGXPEW-MFWDCRFISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1

+

+> <PUBCHEM_EXACT_MASS>

+365.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+365.37772

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C2(O1)CC3(CO3)C(C(=O)OCC4=CCN5C4C(CC5)OC2=O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1[C@@]2(O1)C[C@]3(CO3)[C@@](C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+101

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+365.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  612  18  616  32  617  33  69  2  514  4  5

+

+$$$$
+91746994

+  CDK     0422161907

+

+ 53 56  0  0  0  0  0  0  0  0999 V2000

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+    2.0000   -2.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.0630    1.9891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8078    3.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0536   -0.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.4860   -4.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 10  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  2 22  1  0  0  0  0 

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+  3 24  1  0  0  0  0 

+  4 14  1  0  0  0  0 

+  4 26  1  0  0  0  0 

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+  7 26  2  0  0  0  0 

+  8 11  1  0  0  0  0 

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+  9 10  1  0  0  0  0 

+  9 12  1  0  0  0  0 

+  9 14  1  0  0  0  0 

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+ 10 17  1  0  0  0  0 

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+ 11 19  1  0  0  0  0 

+ 11 29  1  6  0  0  0 

+ 12 21  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 13 32  1  1  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 16 39  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 23  2  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 21 24  1  0  0  0  0 

+ 21 25  2  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 25 27  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 26 28  1  0  0  0  0 

+ 27 48  1  0  0  0  0 

+ 27 49  1  0  0  0  0 

+ 27 50  1  0  0  0  0 

+ 28 51  1  0  0  0  0 

+ 28 52  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91746994

+

+> <PUBCHEM_COMPOUND_CID>

+91746994

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+787

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHEAAH4ACaIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H25NO7/c1-4-13-9-20(11-26-12(2)22)19(3,28-20)18(24)25-10-14-5-7-21-8-6-15(16(14)21)27-17(13)23/h4-5,15-16H,6-11H2,1-3H3/b13-4-/t15-,16-,19?,20?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PSLAXCVGXXVNFJ-RTFRWTPVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+391.163102

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H25NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+391.415

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)COC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@@H]3[C@H](CC4)OC1=O)C)COC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+94.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+391.163102

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  15  311  29  613  32  59  14  3

+

+$$$$
+91746995

+  CDK     0422161907

+

+ 55 57  0  0  0  0  0  0  0  0999 V2000

+    4.5787    0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1188   -0.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.9848   -1.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6003    0.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4255    2.6299    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.4255    1.6522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.5787    1.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    5.1266   -2.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.3100   -0.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4631   -0.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.2963   -0.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9257    0.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 10  1  0  0  0  0 

+  1 20  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  2 22  1  0  0  0  0 

+ 18  3  1  6  0  0  0 

+  3 48  1  0  0  0  0 

+  4 23  1  0  0  0  0 

+  4 27  1  0  0  0  0 

+  5 20  2  0  0  0  0 

+  6 22  2  0  0  0  0 

+  7 27  2  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 29  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 30  1  1  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 11 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 12 34  1  0  0  0  0 

+ 13 15  2  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 16 39  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 23  1  1  0  0  0 

+ 17 40  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 24  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 41  1  0  0  0  0 

+ 19 42  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 21 25  2  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+ 28 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91746995

+

+> <PUBCHEM_COMPOUND_CID>

+91746995

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+728

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHUAAHwACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H27NO7/c1-4-13-9-15(11-26-12(2)22)20(3,25)19(24)27-10-14-5-7-21-8-6-16(17(14)21)28-18(13)23/h4-5,15-17,25H,6-11H2,1-3H3/b13-4-/t15-,16+,17+,20+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JAWLPMQZKYJXPI-CZALMGRGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+393.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+393.43088

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)COC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)COC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+393.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  30  517  23  518  3  69  29  5

+

+$$$$
+91746999

+  CDK     0422161907

+

+ 48 51  0  0  0  0  0  0  0  0999 V2000

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+    3.5000   -3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.3660   -1.9985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.2320   -1.4985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.3660    2.7336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.5000   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.9691    2.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2320    1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0000    0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4659   -0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2791   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.7175   -1.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7175   -0.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

+  1  9  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 23  1  0  0  0  0 

+  3 18  1  0  0  0  0 

+  3 22  1  0  0  0  0 

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+  4 44  1  0  0  0  0 

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+  7 10  1  0  0  0  0 

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+  7 19  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  9 15  1  0  0  0  0 

+  9 18  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 17  1  0  0  0  0 

+ 10 26  1  6  0  0  0 

+ 11 20  1  0  0  0  0 

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+ 11 28  1  0  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 29  1  6  0  0  0 

+ 13 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

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+ 14 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 21  2  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 24  2  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91746999

+

+> <PUBCHEM_COMPOUND_CID>

+91746999

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+685

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQQHUAAH4ACbIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3+/t13-,14+,17?,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NOQVBHHOUTTZGE-SZHVROECSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.2

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC2(C(O2)(C(=O)OCC3=CCN4[C@@H]3[C@@H](CC4)OC1=O)C)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+88.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  26  612  29  68  13  39  15  3

+

+$$$$
+91747008

+  CDK     0422161907

+

+ 42 43  0  0  0  0  0  0  0  0999 V2000

+    8.3785    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8834    0.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9270   -0.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2435   -1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1216    2.7140    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.1216    1.7140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    8.0678    1.4092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    8.0678    3.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6514    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1705    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1705    3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5827    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8615    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -1.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.5962   -0.9130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.5743   -0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3090   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563   -2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1227    0.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6803    1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6052    3.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8168    3.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.1123    1.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.1123    2.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4227    3.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6336    3.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9627    2.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8831   -0.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4755    0.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9851    0.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8936   -1.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9897   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2874   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6950   -1.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4956   -3.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3712   -3.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4170   -2.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4103   -2.8314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8084   -3.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5897   -3.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3206   -0.2987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  7  1  1  1  0  0  0 

+  1 31  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+ 15  3  1  6  0  0  0 

+  3 42  1  0  0  0  0 

+  4 16  2  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  8  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 20  1  6  0  0  0 

+  7  9  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+ 10 12  2  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 14 18  1  1  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 19 41  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747008

+

+> <PUBCHEM_COMPOUND_CID>

+91747008

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+369

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAoQAGUAAGwACbIAPYQAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-3-methyl-pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2-hydroxy-3-methylpentanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-3-methylpentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-3-methyl-2-oxidanyl-pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2-hydroxy-3-methyl-valeric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H23NO4/c1-3-9(2)13(17)14(18)19-8-10-4-6-15-7-5-11(16)12(10)15/h4,9,11-13,16-17H,3,5-8H2,1-2H3/t9-,11+,12+,13-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GHJLDQVAJMAZBR-SQNXGDPESA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.3

+

+> <PUBCHEM_EXACT_MASS>

+269.162708

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H23NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+269.33672

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(C(=O)OCC1=CCN2C1C(CC2)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@H](C)[C@@H](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+70

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+269.162708

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+19

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  514  18  515  3  66  20  6

+

+$$$$
+91747009

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

+    3.8527   -2.9249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0

+    4.2510    0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7910   -0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4384   -1.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5383    0.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2032   -2.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6571   -1.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0977    2.6588    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0977    1.6811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.2510    1.1923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.5564    2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0778    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9444    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0332    2.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6415    2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9444    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4043   -1.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.4043   -0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2510   -1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1455   -2.2178    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.9444   -1.7407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.0977   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7910   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1796   -2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3709   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0977   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0977    0.8311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4444    0.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0829    2.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1052    1.6959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2921    3.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5252    3.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5699    3.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7913    3.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2615    2.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3338    0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7323   -0.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8525   -2.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6495   -2.2157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9851   -2.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0191   -1.8777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5807   -2.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3400   -3.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8630   -2.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0153   -3.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8788   -2.9155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6347    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5608    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8021   -2.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 20  1  0  0  0  0 

+  2 10  1  0  0  0  0 

+  2 18  1  0  0  0  0 

+  3 16  1  0  0  0  0 

+  3 23  1  0  0  0  0 

+ 17  4  1  1  0  0  0 

+  4 41  1  0  0  0  0 

+  5 18  2  0  0  0  0 

+ 21  6  1  6  0  0  0 

+  6 50  1  0  0  0  0 

+  7 23  2  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 27  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  1  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 15  2  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 21 23  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 22 26  2  0  0  0  0 

+ 24 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 25 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 26 48  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747009

+

+> <PUBCHEM_COMPOUND_CID>

+91747009

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+679

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADH/hgEYCCAMABgCIAiDSCAKAAAAgAAAACAFIAwgDBBIBoQAHUAAGwACbMAPY7HzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H24ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,11,13-14,23-24H,1,5-9H2,2-3H3/t11?,13-,14-,17-,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NAORWVQLZFUIRD-IHGKROMVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+385.129215

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H24ClNO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+385.83926

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C1(CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O)Cl

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC([C@]1(CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)O)Cl

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+385.129215

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+20  1  310  28  517  4  521  6  69  27  5

+

+$$$$
+91747010

+  CDK     0422161907

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

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+    6.2319    2.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.1535   -1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.3160   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 20  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  2 22  1  0  0  0  0 

+ 18  3  1  1  0  0  0 

+  3 48  1  0  0  0  0 

+  4 20  2  0  0  0  0 

+ 21  5  1  1  0  0  0 

+  5 52  1  0  0  0  0 

+  6 22  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 26  1  6  0  0  0 

+  9 10  1  0  0  0  0 

+  9 27  1  6  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 17  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 19  1  6  0  0  0 

+ 15 20  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747010

+

+> <PUBCHEM_COMPOUND_CID>

+91747010

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+588

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPa7lxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-10(2)13-8-18(23,11(3)20)17(22)24-9-12-4-6-19-7-5-14(15(12)19)25-16(13)21/h4,10-11,13-15,20,23H,5-9H2,1-3H3/t11-,13-,14-,15-,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QFUAXLZCUKBODH-GQBZBPDPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C1CC(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@]1(C[C@@H](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  19  618  3  521  5  58  26  69  27  6

+

+$$$$
+91747011

+  CDK     0422161907

+

+ 39 40  0  0  0  0  0  0  0  0999 V2000

+    4.9344   -0.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4299   -0.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3164   -1.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872    0.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1945    2.2214    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.1945    1.2214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.2435    0.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.6557    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2435    2.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1407    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1407    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7244    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4514   -0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6473   -1.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    2.6691   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3601   -2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1953    0.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.1949    2.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1949    1.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4956    3.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7065    2.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6781    2.8354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8897    3.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3444    1.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8376   -0.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4308   -0.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2537   -1.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8607   -0.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6225   -0.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7705   -2.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4608   -0.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5851   -0.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5392   -1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1685   -2.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9498   -2.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1248   -2.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  7  1  1  6  0  0  0 

+  1 14  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  2 32  1  0  0  0  0 

+ 15  3  1  6  0  0  0 

+  3 39  1  0  0  0  0 

+  4 14  2  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  9  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 19  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+ 10 12  2  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 30  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 31  1  0  0  0  0 

+ 17 33  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 34  1  0  0  0  0 

+ 18 35  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747011

+

+> <PUBCHEM_COMPOUND_CID>

+91747011

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+353

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBIAgQAHUAAGwACbEAPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-3-methylbutanoic acid [(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2R)-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-3-methyl-butyric acid [(1R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H21NO4/c1-8(2)12(16)13(17)18-10-4-6-14-5-3-9(7-15)11(10)14/h3,8,10-12,15-16H,4-7H2,1-2H3/t10-,11?,12-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YVFZQQHFBKSOTJ-IGBJHFKCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+255.147058

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H21NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+255.31014

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(=O)OC1CCN2C1C(=CC2)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)[C@H](C(=O)O[C@@H]1CCN2C1C(=CC2)CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+70

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+255.147058

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+18

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  615  3  66  10  3

+

+$$$$
+91747348

+  CDK     0422161907

+

+ 54 55  0  0  0  0  0  0  0  0999 V2000

+    3.6473    0.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1427    0.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6381    0.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7211   -1.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 25 53  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747348

+

+> <PUBCHEM_COMPOUND_CID>

+91747348

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+548

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPYQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoic acid [(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-valeric acid [(7S,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO6/c1-5-11(2)18(23,12(3)20)17(22)24-10-14-6-8-19-9-7-15(16(14)19)25-13(4)21/h6,11-12,15-16,20,23H,5,7-10H2,1-4H3/t11?,12-,15+,16-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NRKGCBYQDMTQRF-DLFJVTDKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+355.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+355.42596

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)[C@@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+355.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  517  21  316  3  518  4  58  26  5

+

+$$$$
+91747349

+  CDK     0422161907

+

+ 41 42  0  0  0  0  0  0  0  0999 V2000

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+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747349

+

+> <PUBCHEM_COMPOUND_CID>

+91747349

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+463

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAAIAEgCBAIAoQAHEAAGwACYIQPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-methyl-2-butenoic acid [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-methylbut-2-enoic acid [(7R,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H21NO4/c1-10(2)8-14(18)19-9-12-4-6-16-7-5-13(15(12)16)20-11(3)17/h4,8,13,15H,5-7,9H2,1-3H3/t13-,15-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WGEMRYCTYCCJMA-UKRRQHHQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+279.147058

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H21NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+279.33154

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+279.147058

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  66  21  5

+

+$$$$
+91747351

+  CDK     0422161907

+

+ 57 58  0  0  0  0  0  0  0  0999 V2000

+    3.6473    1.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1427    1.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6381    0.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3889   -0.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5364   -2.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7856   -0.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    1.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8901   -2.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9074    3.4665    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.9074    2.4665    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.9563    2.1575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.3685    2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563    3.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536    3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.9078    2.5517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.8448   -1.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.1318   -1.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.7685   -3.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+ 11  1  1  6  0  0  0 

+  1 22  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  2 21  1  0  0  0  0 

+ 18  3  1  1  0  0  0 

+  3 50  1  0  0  0  0 

+  4 19  1  0  0  0  0 

+  4 51  1  0  0  0  0 

+ 20  5  1  1  0  0  0 

+  5 27  1  0  0  0  0 

+  6 21  2  0  0  0  0 

+  7 22  2  0  0  0  0 

+  8 27  2  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 15  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 14  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 20 25  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 22 26  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 41  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747351

+

+> <PUBCHEM_COMPOUND_CID>

+91747351

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+673

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H29NO8/c1-11(27-12(2)21)19(25,18(4,5)24)17(23)26-10-14-6-8-20-9-7-15(16(14)20)28-13(3)22/h6,11,15-16,24-25H,7-10H2,1-5H3/t11-,15+,16?,19-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KULWDUGOUHVLGZ-XJJQSAMRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+399.189317

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H29NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+399.43546

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)(C(C)(C)O)O)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@](C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+123

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+399.189317

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  610  14  318  3  520  5  5

+

+$$$$
+91747352

+  CDK     0422161907

+

+ 56 57  0  0  0  0  0  0  0  0999 V2000

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+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 25 53  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+ 27 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747352

+

+> <PUBCHEM_COMPOUND_CID>

+91747352

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+630

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H29NO7/c1-11(2)19(24,12(3)26-13(4)21)18(23)25-10-15-6-8-20-9-7-16(17(15)20)27-14(5)22/h6,11-12,16-17,24H,7-10H2,1-5H3/t12-,16+,17?,19?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JBYCUUBCNYWXMY-JPUJQRBSSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+383.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+383.43606

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H](C(C(C)C)(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+383.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  617  3  319  4  69  13  3

+

+$$$$
+91747355

+  CDK     0422161907

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

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+  8  1  1  6  0  0  0 

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+  2 14  1  0  0  0  0 

+  2 18  1  0  0  0  0 

+ 15  3  1  6  0  0  0 

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+  4 49  1  0  0  0  0 

+  5 18  2  0  0  0  0 

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+  7  8  1  0  0  0  0 

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+ 12 13  1  0  0  0  0 

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+ 13 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

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+ 15 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

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+ 19 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

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+ 20 41  1  0  0  0  0 

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+ 21 44  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747355

+

+> <PUBCHEM_COMPOUND_CID>

+91747355

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+452

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPYQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-valeric acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO5/c1-4-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17-8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,4,6-9H2,1-3H3/t10?,11-,13+,14-,16-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JEACDFMOGUTDGW-BUXFTSEHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+313.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+313.38928

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)[C@@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+90.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+313.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  616  20  315  3  617  4  67  23  6

+

+$$$$
+91747358

+  CDK     0422161907

+

+ 53 54  0  0  0  0  0  0  0  0999 V2000

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+ 20 23  1  0  0  0  0 

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+ 21 25  2  0  0  0  0 

+ 22 39  1  0  0  0  0 

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+ 24 46  1  0  0  0  0 

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+ 25 26  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747358

+

+> <PUBCHEM_COMPOUND_CID>

+91747358

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+615

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8S)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(hydroxymethyl)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dihydroxy-2-(hydroxymethyl)butanoic acid [(7R,8S)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8S)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(hydroxymethyl)butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8S)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dihydroxy-2-methylol-butyric acid [(7R,8S)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO7/c1-4-11(2)16(22)26-14-6-8-19-7-5-13(15(14)19)9-25-17(23)18(24,10-20)12(3)21/h4-5,12,14-15,20-21,24H,6-10H2,1-3H3/b11-4+/t12?,14-,15+,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IMZYUCHNYPUYBN-CXXJSYHXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+369.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+369.40948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(CO)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(CO)(C(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+369.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  618  4  320  6  39  27  6

+

+$$$$
+91747359

+  CDK     0422161907

+

+ 53 54  0  0  0  0  0  0  0  0999 V2000

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+ 15 35  1  0  0  0  0 

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+ 16 37  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

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+ 18 22  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

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+ 21 24  1  0  0  0  0 

+ 21 25  2  0  0  0  0 

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+ 25 48  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747359

+

+> <PUBCHEM_COMPOUND_CID>

+91747359

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+615

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(hydroxymethyl)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dihydroxy-2-(hydroxymethyl)butanoic acid [(7R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(hydroxymethyl)butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dihydroxy-2-methylol-butyric acid [(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO7/c1-4-11(2)16(22)26-14-6-8-19-7-5-13(15(14)19)9-25-17(23)18(24,10-20)12(3)21/h4-5,12,14-15,20-21,24H,6-10H2,1-3H3/b11-4-/t12?,14-,15?,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IMZYUCHNYPUYBN-FCIKVUCCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+369.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+369.40948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(CO)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(CO)(C(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+369.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  618  4  320  6  39  13  3

+

+$$$$
+91747605

+  CDK     0422161907

+

+ 84 85  0  0  0  0  0  0  0  0999 V2000

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+    5.2164    2.3897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+M  END

+> <cdk:Title>

+91747605

+

+> <PUBCHEM_COMPOUND_CID>

+91747605

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+786

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+14

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAGEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-3-(3-methylbutanoyloxy)-2-trimethylsilyloxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-3-methyl-2-[(1S)-1-(3-methyl-1-oxobutoxy)ethyl]-2-trimethylsilyloxybutanoic acid [(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-(3-methylbutanoyloxy)ethyl]-2-trimethylsilyloxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-(3-methylbutanoyloxy)ethyl]-2-trimethylsilyloxy-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2-isopropyl-3-isovaleryloxy-2-trimethylsilyloxy-butyric acid [(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C26H49NO6Si2/c1-18(2)16-23(28)31-20(5)26(19(3)4,33-35(9,10)11)25(29)30-17-21-12-14-27-15-13-22(24(21)27)32-34(6,7)8/h12,18-20,22,24H,13-17H2,1-11H3/t20-,22-,24+,26-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SXBAWEVBZGPMEF-XDDOSOJWSA-N

+

+> <PUBCHEM_EXACT_MASS>

+527.309841

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C26H49NO6Si2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+527.84136

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)CC(=O)OC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+74.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+527.309841

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+35

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  36  511  3  518  5  523  6  6

+

+$$$$
+91747606

+  CDK     0422161907

+

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+M  END

+> <cdk:Title>

+91747606

+

+> <PUBCHEM_COMPOUND_CID>

+91747606

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+842

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAGEAAH4ACaIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-3-methyl-2-[(1S)-1-[(E)-2-methyl-1-oxobut-2-enoxy]ethyl]-2-trimethylsilyloxybutanoic acid [(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxy-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butyric acid [(7S,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C26H47NO6Si2/c1-12-19(4)24(28)31-20(5)26(18(2)3,33-35(9,10)11)25(29)30-17-21-13-15-27-16-14-22(23(21)27)32-34(6,7)8/h12-13,18,20,22-23H,14-17H2,1-11H3/b19-12+/t20-,22-,23+,26-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+TXFNCHBEQLHJRR-CKCZROTCSA-N

+

+> <PUBCHEM_EXACT_MASS>

+525.294191

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C26H47NO6Si2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+525.82548

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+74.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+525.294191

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+35

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  36  511  3  518  5  524  6  6

+

+$$$$
+91747608

+  CDK     0422161907

+

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+ 31 72  1  0  0  0  0 

+ 32 73  1  0  0  0  0 

+ 32 74  1  0  0  0  0 

+ 32 75  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747608

+

+> <PUBCHEM_COMPOUND_CID>

+91747608

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+727

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+12

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(7S,8R)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H43NO6Si2/c1-16(2)23(30-32(8,9)10,17(3)29-31(5,6)7)22(26)27-15-19-11-13-24-14-12-20(21(19)24)28-18(4)25/h11,16-17,20-21H,12-15H2,1-10H3/t17-,20-,21+,23-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UHYXQSGPEXMCCX-JDLLUZBXSA-N

+

+> <PUBCHEM_EXACT_MASS>

+485.262891

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H43NO6Si2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+485.76162

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O[Si](C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)O[Si](C)(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+74.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+485.262891

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  33  511  3  517  5  520  6  6

+

+$$$$
+91747609

+  CDK     0422161907

+

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+ 35 82  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747609

+

+> <PUBCHEM_COMPOUND_CID>

+91747609

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+842

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHEAAH4ACaIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C26H47NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12-13,18,20,22-23H,14-17H2,1-11H3/b19-12-/t20-,22-,23+,26-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UXBJGYOBHYRFLG-JDGAFWAESA-N

+

+> <PUBCHEM_EXACT_MASS>

+525.294191

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C26H47NO6Si2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+525.82548

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O[Si](C)(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+74.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+525.294191

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+35

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  36  511  3  518  5  520  6  6

+

+$$$$
+91747611

+  CDK     0422161907

+

+ 82 83  0  0  0  0  0  0  0  0999 V2000

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+M  END

+> <cdk:Title>

+91747611

+

+> <PUBCHEM_COMPOUND_CID>

+91747611

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+842

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHEAAH4ACaIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(7S,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C26H47NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12-13,18,20,22-23H,14-17H2,1-11H3/b19-12+/t20-,22-,23+,26-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UXBJGYOBHYRFLG-CKCZROTCSA-N

+

+> <PUBCHEM_EXACT_MASS>

+525.294191

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C26H47NO6Si2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+525.82548

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O[Si](C)(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+74.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+525.294191

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+35

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  36  511  3  518  5  520  6  6

+

+$$$$
+91748008

+  CDK     0422161907

+

+ 58 59  0  0  0  0  0  0  0  0999 V2000

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+ 27 56  1  0  0  0  0 

+ 27 57  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91748008

+

+> <PUBCHEM_COMPOUND_CID>

+91748008

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+636

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAGUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-hydroxy-2-isopropyl-3-(3-methylbut-2-enoyloxy)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-3-methyl-2-[(1S)-1-(3-methyl-1-oxobut-2-enoxy)ethyl]butanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-3-methyl-2-[(1S)-1-(3-methylbut-2-enoyloxy)ethyl]butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[(1S)-1-(3-methylbut-2-enoyloxy)ethyl]-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R,3S)-2-hydroxy-2-isopropyl-3-(3-methylbut-2-enoyloxy)butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO6/c1-12(2)10-17(23)27-14(5)20(25,13(3)4)19(24)26-11-15-6-8-21-9-7-16(22)18(15)21/h6,10,13-14,16,18,22,25H,7-9,11H2,1-5H3/t14-,16+,18+,20+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PMVFQLSWVIQZGK-JYJIFUJCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.6

+

+> <PUBCHEM_EXACT_MASS>

+381.215138

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+381.46324

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC(=O)C=C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C=C(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+381.215138

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  516  3  618  4  58  28  6

+

+$$$$
+91748009

+  CDK     0422161907

+

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+ 28 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91748009

+

+> <PUBCHEM_COMPOUND_CID>

+91748009

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+657

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbMQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-4-hydroxy-3-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(E)-4-hydroxy-3-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(E)-3-methyl-4-oxidanyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO7/c1-12(2)20(26,14(4)23)19(25)27-11-15-5-7-21-8-6-16(18(15)21)28-17(24)9-13(3)10-22/h5,9,12,14,16,18,22-23,26H,6-8,10-11H2,1-4H3/b13-9+/t14-,16+,18+,20-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UKPSUWZPUAENNH-IOOTXOJLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.3

+

+> <PUBCHEM_EXACT_MASS>

+397.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+397.46264

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C(\C)/CO)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+397.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  617  3  620  4  69  29  5

+

+$$$$
+91748011

+  CDK     0422161907

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

+    4.6802    0.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1756    0.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0329    0.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8184   -1.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+   10.7540   -2.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9402    2.5276    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.9402    1.5276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    9.1076   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1058   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9414    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.9406    2.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9406    1.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2414    3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4522    3.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4238    3.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6354    3.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.5833    0.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1766   -0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.9681   -2.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6014   -2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4770   -2.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.0000   -0.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6462   -2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6936   -3.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.5691   -3.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.7393   -0.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5162   -1.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.9142   -2.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6955   -2.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.9466   -2.8366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  9  1  1  1  0  0  0 

+  1 16  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  3 16  2  0  0  0  0 

+  4 17  2  0  0  0  0 

+  5 19  1  0  0  0  0 

+  5 45  1  0  0  0  0 

+  6 20  1  0  0  0  0 

+  6 49  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 25  1  1  0  0  0 

+  9 10  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 22  2  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91748011

+

+> <PUBCHEM_COMPOUND_CID>

+91748011

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+555

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-methyl-2-butenoic acid [(1S,8R)-7-[(2,3-dihydroxy-1-oxobutoxy)methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,8R)-7-[2,3-bis(oxidanyl)butanoyloxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylbut-2-enoic acid [(1S,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H25NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h4-5,11,13-15,19-20H,6-9H2,1-3H3/b10-4+/t11?,13-,14+,15?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RXOCMPDBRBLXGB-OFLNPPCMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+339.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+339.3835

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+339.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  519  5  320  6  38  25  5

+

+$$$$
+91748012

+  CDK     0422161907

+

+ 50 51  0  0  0  0  0  0  0  0999 V2000

+    4.6802   -0.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1756   -0.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0329    0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8184   -1.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.9892    0.9239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+    4.9892    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.1971   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+  7  1  1  1  0  0  0 

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+  4 15  2  0  0  0  0 

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+  8  9  1  0  0  0  0 

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+ 14 17  1  0  0  0  0 

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+ 17 21  2  0  0  0  0 

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+ 18 37  1  0  0  0  0 

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+ 20 41  1  0  0  0  0 

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+ 21 23  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

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+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91748012

+

+> <PUBCHEM_COMPOUND_CID>

+91748012

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+523

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBBIAoQAHEAAGwACYIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-methylbutanoic acid [(7S,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-methylbutyric acid [(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h6-7,12,15-16H,5,8-11H2,1-4H3/b13-6+/t12?,15-,16+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HCWYTYBGRVJHCP-IAYSQSOGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.4

+

+> <PUBCHEM_EXACT_MASS>

+321.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+321.41128

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+321.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  516  19  36  24  5

+

+$$$$
+91749686

+  CDK     0422161907

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

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+    3.0329    0.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.1326   -0.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0861   -2.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8184   -1.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9402    2.6690    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.9402    1.6690    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.9892    1.3600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.4014    2.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.4149   -0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1058   -1.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9410    1.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3768    1.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9406    2.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9406    1.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2414    3.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4522    3.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4238    3.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6354    3.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0901    2.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.1766   -0.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2722   -0.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.9186   -2.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.3153   -1.3964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.5334   -0.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6323   -1.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2356   -2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0176   -2.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6014   -1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4770   -1.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5229   -1.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+   10.7393   -0.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.9142   -2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6955   -2.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  9  1  1  6  0  0  0 

+  1 16  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  3 16  2  0  0  0  0 

+  4 18  1  0  0  0  0 

+  4 48  1  0  0  0  0 

+  5 19  1  0  0  0  0 

+  5 49  1  0  0  0  0 

+  6 17  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 26  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 24  2  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749686

+

+> <PUBCHEM_COMPOUND_CID>

+91749686

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+594

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dihydroxy-3-methylbutanoic acid [(7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dihydroxy-3-methyl-butyric acid [(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-5-11(2)16(21)25-13-7-9-19-8-6-12(14(13)19)10-24-17(22)15(20)18(3,4)23/h5-6,13-15,20,23H,7-10H2,1-4H3/b11-5+/t13-,14?,15?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+OSBDGPXHJXTOQT-FCLIWKQRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  618  4  38  12  3

+

+$$$$
+91749687

+  CDK     0422161907

+

+ 61 63  0  0  0  0  0  0  0  0999 V2000

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+ 20 24  2  0  0  0  0 

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+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+ 24 26  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+ 25 27  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 27 29  2  0  0  0  0 

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+ 29 58  1  0  0  0  0 

+ 30 59  1  0  0  0  0 

+ 30 60  1  0  0  0  0 

+ 30 61  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749687

+

+> <PUBCHEM_COMPOUND_CID>

+91749687

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+826

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H31NO6/c1-6-14(3)20(25)30-23(5)15(4)12-16(7-2)21(26)29-18-9-11-24-10-8-17(19(18)24)13-28-22(23)27/h6-8,15,18-19H,9-13H2,1-5H3/b14-6-,16-7-/t15-,18-,19?,23-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MGQIZYQQEVSTTF-RUQDDOQKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.9

+

+> <PUBCHEM_EXACT_MASS>

+417.215138

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H31NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+417.49534

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C(=CC)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@@H]([C@](C(=O)OCC2=CCN3C2[C@H](CC3)OC1=O)(C)OC(=O)/C(=C\C)/C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+82.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+417.215138

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  22  617  3  58  12  39  32  6

+

+$$$$
+91749688

+  CDK     0422161907

+

+ 44 45  0  0  0  0  0  0  0  0999 V2000

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+    8.4087    2.2935    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    9.3550    1.9887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    9.3550    3.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.8084   -4.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5897   -3.7941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  6  1  1  1  0  0  0 

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+  2 12  1  0  0  0  0 

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+  3 13  2  0  0  0  0 

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+  4 10  1  0  0  0  0 

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+ 15 16  1  0  0  0  0 

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+ 19 42  1  0  0  0  0 

+ 19 43  1  0  0  0  0 

+ 19 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749688

+

+> <PUBCHEM_COMPOUND_CID>

+91749688

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+340

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBIAoQAGUAAGwACYIAPYyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl heptanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+heptanoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl heptanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl heptanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+enanthic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO3/c1-2-3-4-5-6-14(18)19-11-12-7-9-16-10-8-13(17)15(12)16/h7,13,15,17H,2-6,8-11H2,1H3/t13-,15?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HUVCHNUWYBYZJU-AFYYWNPRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.7

+

+> <PUBCHEM_EXACT_MASS>

+267.183444

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+267.3639

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCCCCCC(=O)OCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCCCCCC(=O)OCC1=CCN2C1[C@@H](CC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+267.183444

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+19

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  55  9  3

+

+$$$$
+91749690

+  CDK     0422161907

+

+ 36 37  0  0  0  0  0  0  0  0999 V2000

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+  8 23  1  0  0  0  0 

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+  9 12  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  2  0  0  0  0 

+ 16 32  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749690

+

+> <PUBCHEM_COMPOUND_CID>

+91749690

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+362

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBIAoQAGUAAGwACYIAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-3-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-methyl-3-butenoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-3-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-3-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-methylbut-3-enoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h3,11,13,15H,1,4-8H2,2H3/t11-,13?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JWKCRKAONRDKRV-JTDNENJMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+237.136493

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H19NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+237.29486

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=C)CC(=O)OCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=C)CC(=O)OCC1=CCN2C1[C@@H](CC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+237.136493

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  55  9  3

+

+$$$$
+91749691

+  CDK     0422161907

+

+ 54 56  0  0  0  0  0  0  0  0999 V2000

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+ 13 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 22  1  1  0  0  0 

+ 16 39  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 23  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 24  1  6  0  0  0 

+ 18 40  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 25  2  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 27 52  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749691

+

+> <PUBCHEM_COMPOUND_CID>

+91749691

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+713

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H27NO6/c1-11-12(2)18(23)26-16-7-9-21-8-6-15(17(16)21)10-25-19(24)20(5,13(11)3)27-14(4)22/h6,11,13,16-17H,2,7-10H2,1,3-5H3/t11-,13-,16+,17?,20+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NYUTVFRDPMUSRA-QWSKWZNESA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.8

+

+> <PUBCHEM_EXACT_MASS>

+377.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+377.43148

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1[C@H]([C@](C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C1=C)(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+82.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+377.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  22  518  24  617  3  58  12  39  29  6

+

+$$$$
+91749692

+  CDK     0422161907

+

+ 49 51  0  0  0  0  0  0  0  0999 V2000

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+ 22 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749692

+

+> <PUBCHEM_COMPOUND_CID>

+91749692

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+614

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADnzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H25NO6/c1-15(2)13(19)24-11-6-8-18-7-5-10(12(11)18)9-23-14(20)16(3,21)17(15,4)22/h5,11-12,21-22H,6-9H2,1-4H3/t11-,12?,16+,17-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NQHCYMOPENHUTC-VDXHGNKCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+339.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+339.3835

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1(C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@]1(C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C([C@]1(C)O)(C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+339.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  3  616  4  68  13  39  26  5

+

+$$$$
+91751310

+  CDK     0422161907

+

+ 63 64  0  0  0  0  0  0  0  0999 V2000

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+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+ 24 52  1  0  0  0  0 

+ 25 26  2  0  0  0  0 

+ 25 54  1  0  0  0  0 

+ 26 28  1  0  0  0  0 

+ 26 29  1  0  0  0  0 

+ 27 30  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

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+ 29 60  1  0  0  0  0 

+ 30 61  1  0  0  0  0 

+ 30 62  1  0  0  0  0 

+ 30 63  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91751310

+

+> <PUBCHEM_COMPOUND_CID>

+91751310

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+738

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO7/c1-13(2)11-19(25)30-18-8-10-23-9-7-17(20(18)23)12-28-21(26)22(27,14(3)4)15(5)29-16(6)24/h7,11,14-15,18,20,27H,8-10,12H2,1-6H3/t15-,18+,20+,22-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DJSXKISBHKHRKA-NZIIXAFUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.2

+

+> <PUBCHEM_EXACT_MASS>

+423.225702

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+423.49992

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)O)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+423.225702

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  617  3  620  4  69  31  5

+

+$$$$
+91751311

+  CDK     0422161907

+

+ 63 64  0  0  0  0  0  0  0  0999 V2000

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+ 30 61  1  0  0  0  0 

+ 30 62  1  0  0  0  0 

+ 30 63  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91751311

+

+> <PUBCHEM_COMPOUND_CID>

+91751311

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+742

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO7/c1-7-14(4)20(25)30-18-9-11-23-10-8-17(19(18)23)12-28-21(26)22(27,13(2)3)15(5)29-16(6)24/h7-8,13,15,18-19,27H,9-12H2,1-6H3/b14-7+/t15-,18+,19+,22-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FWKKICJCFDXUHR-PSNPPMOJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.9

+

+> <PUBCHEM_EXACT_MASS>

+423.225702

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+423.49992

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)OC(=O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC(=O)C)(C(C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+423.225702

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  617  3  620  4  69  31  5

+

+$$$$
+91751312

+  CDK     0422161907

+

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+ 29 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91751312

+

+> <PUBCHEM_COMPOUND_CID>

+91751312

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+641

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAKCAAAkAAAIiAFICMgLNjaAtRiGcQAn4AGbqYfYyCCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,2R)-2-hydroxy-2-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]-1,3-dimethyl-butyl] benzoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+benzoic acid [(2S,3R)-3-hydroxy-3-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy-oxomethyl]-4-methylpentan-2-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(2S,3R)-3-hydroxy-3-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]-4-methylpentan-2-yl] benzoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(2S,3R)-4-methyl-3-oxidanyl-3-[[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]pentan-2-yl] benzoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+benzoic acid [(1S,2R)-2-hydroxy-2-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]-1,3-dimethyl-butyl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H29NO6/c1-14(2)22(27,15(3)29-20(25)16-7-5-4-6-8-16)21(26)28-13-17-9-11-23-12-10-18(24)19(17)23/h4-9,14-15,18-19,24,27H,10-13H2,1-3H3/t15-,18+,19+,22+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QRFQYTMJHJMQOP-DJZBOODTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.8

+

+> <PUBCHEM_EXACT_MASS>

+403.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+403.46876

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC(=O)C1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C3=CC=CC=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+403.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  524  25  824  26  825  27  826  28  827  29  828  29  816  3  618  4  58  30  6

+

+$$$$
+91751313

+  CDK     0422161907

+

+ 62 64  0  0  0  0  0  0  0  0999 V2000

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+ 30 31  1  0  0  0  0 

+ 30 61  1  0  0  0  0 

+ 31 62  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91751313

+

+> <PUBCHEM_COMPOUND_CID>

+91751313

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+711

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFIAMgLNDaAsRCGcAAn4ACbqYfQwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-isopropyl-3-[(Z)-3-phenylprop-2-enoyl]oxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-3-methyl-2-[(1R)-1-[(Z)-1-oxo-3-phenylprop-2-enoxy]ethyl]butanoic acid [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1R)-1-[(Z)-3-phenylprop-2-enoyl]oxyethyl]butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8S)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-[(Z)-3-phenylprop-2-enoyl]oxyethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3R)-2-hydroxy-2-isopropyl-3-[(Z)-3-phenylacryloyl]oxy-butyric acid [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C24H31NO6/c1-16(2)24(29,17(3)31-21(27)10-9-18-7-5-4-6-8-18)23(28)30-15-19-11-13-25-14-12-20(26)22(19)25/h4-11,16-17,20,22,26,29H,12-15H2,1-3H3/b10-9-/t17-,20+,22+,24+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PJJDXGUZICJPQG-FBKDFAGOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.2

+

+> <PUBCHEM_EXACT_MASS>

+429.215138

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C24H31NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+429.50604

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC(=O)C=CC1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@@H]1[C@H](CC2)O)O)OC(=O)/C=C\C3=CC=CC=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+429.215138

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  626  27  826  28  827  29  828  30  829  31  816  3  530  31  819  4  68  32  5

+

+$$$$
+91751314

+  CDK     0422161907

+

+ 64 66  0  0  0  0  0  0  0  0999 V2000

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+ 30 31  1  0  0  0  0 

+ 30 63  1  0  0  0  0 

+ 31 64  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91751314

+

+> <PUBCHEM_COMPOUND_CID>

+91751314

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+671

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAQAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAKCAAAgAAAIiAFIAIgLNDaAsRCGcAAn4ACbqAfYyKCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-hydroxy-2-isopropyl-3-(3-phenylpropanoyloxy)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-3-methyl-2-[(1S)-1-(1-oxo-3-phenylpropoxy)ethyl]butanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-3-methyl-2-[(1S)-1-(3-phenylpropanoyloxy)ethyl]butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-(3-phenylpropanoyloxy)ethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-[(1S)-1-hydrocinnamoyloxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C24H33NO6/c1-16(2)24(29,17(3)31-21(27)10-9-18-7-5-4-6-8-18)23(28)30-15-19-11-13-25-14-12-20(26)22(19)25/h4-8,11,16-17,20,22,26,29H,9-10,12-15H2,1-3H3/t17-,20+,22+,24+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FYDBMEDXSGLGIR-RAHFMFPQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+431.230788

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C24H33NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+431.52192

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC(=O)CCC1=CC=CC=C1)(C(=O)OCC2=CCN3C2C(CC3)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)CCC3=CC=CC=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+431.230788

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  526  27  826  28  827  29  828  30  829  31  816  3  630  31  818  4  58  32  6

+

+$$$$
+91751316

+  CDK     0422161907

+

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+ 25 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91751316

+

+> <PUBCHEM_COMPOUND_CID>

+91751316

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+546

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-propanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(1-oxopropoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-propanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-propanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-propionyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO6/c1-5-15(21)25-14-7-9-19-8-6-13(16(14)19)10-24-17(22)18(23,11(2)3)12(4)20/h6,11-12,14,16,20,23H,5,7-10H2,1-4H3/t12-,14+,16+,18-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IZSHTSKFQLDPDL-VYOUMLOHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+355.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+355.42596

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+355.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  616  3  619  4  68  26  5

+

+$$$$
+91751437

+  CDK     0422161907

+

+ 36 37  0  0  0  0  0  0  0  0999 V2000

+    8.0694    0.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743    0.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9344   -1.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8126    2.5061    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.8126    1.5061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.7588    1.2013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    7.7588    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3424    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8615    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8615    2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2737    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5525    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653   -0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9782   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6473   -2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8136    0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3213    0.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2962    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5077    3.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8032    1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8032    2.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1137    3.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3246    3.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6537    2.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5741   -0.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1664    0.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6761    0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8723   -0.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8711   -1.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -2.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -2.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1865   -3.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0621   -3.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1080   -2.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  6  1  1  6  0  0  0 

+  1 29  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  3 13  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  7  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  9  1  0  0  0  0 

+  5 18  1  6  0  0  0 

+  6  8  1  0  0  0  0 

+  6 19  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  9 11  2  0  0  0  0 

+  9 12  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  2  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 16 31  1  0  0  0  0 

+ 16 32  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91751437

+

+> <PUBCHEM_COMPOUND_CID>

+91751437

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+369

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAAIAEgCFAIAoQAGUAAGwACYIQPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-methyl-2-butenoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-methylbut-2-enoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ILQKJOOWZFSMTN-WCQYABFASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+237.136493

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H19NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+237.29486

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=CC(=O)OCC1=CCN2C1C(CC2)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=CC(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+237.136493

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  65  18  6

+

+$$$$
+91752775

+  CDK     0422161907

+

+ 47 50  0  0  0  0  0  0  0  0999 V2000

+    5.2323   -3.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5000    0.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7320   -0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5249   -1.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5752    3.0506    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.3660   -2.6532    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.2320   -2.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.3660    2.0788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.5000    1.5788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.5000   -2.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4849    1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0796    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5000   -3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2320    1.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0981   -1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2320   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5640    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9691    2.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5000   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2320    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0000   -0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4659   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7247    0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9410    2.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7639    2.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8894   -2.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2880   -2.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2702    0.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0313    1.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5249    1.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5684    2.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1900   -2.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9631   -3.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8100   -3.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4081   -2.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6350   -1.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7881   -1.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1536    3.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4352    3.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5757    2.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6494    0.7909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8309    0.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8215   -1.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3236   -0.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8852    0.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1259    0.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  7  1  0  0  0  0 

+  1  8  1  0  0  0  0 

+  2 10  1  0  0  0  0 

+  2 22  1  0  0  0  0 

+  3 17  1  0  0  0  0 

+  3 21  1  0  0  0  0 

+  4 17  2  0  0  0  0 

+  5 22  2  0  0  0  0 

+  6  9  1  0  0  0  0 

+  6 13  1  0  0  0  0 

+  6 18  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 14  1  0  0  0  0 

+  8 16  1  1  0  0  0 

+  8 17  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 15  1  0  0  0  0 

+  9 25  1  1  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 26  1  6  0  0  0 

+ 11 20  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 19  2  0  0  0  0 

+ 15 21  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 19 41  1  0  0  0  0 

+ 20 22  1  0  0  0  0 

+ 20 23  2  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91752775

+

+> <PUBCHEM_COMPOUND_CID>

+91752775

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+668

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQQHEAAH4ACaIYPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO5/c1-4-11-9-17(2)18(3,24-17)16(21)22-10-12-5-7-19-8-6-13(14(12)19)23-15(11)20/h4-5,13-14H,6-10H2,1-3H3/b11-4-/t13-,14-,17?,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XYLHTQLSMWVEML-NRQJODIHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+333.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+333.37892

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/CC2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+68.4

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+333.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  26  67  14  38  16  59  25  5

+

+$$$$
+91752874

+  CDK     0422161907

+

+ 32 34  0  0  0  0  0  0  0  0999 V2000

+    6.7552    0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2601   -0.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4983    2.3640    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    3.5388   -1.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4983    1.3640    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    6.4445    1.0593    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    6.4445    2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.3394    1.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2599   -0.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8522    0.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3618   -0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1588   -1.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.4984   -2.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  6  1  0  0  0  0 

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+  2 12  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  3  5  1  0  0  0  0 

+  3  7  1  0  0  0  0 

+  3 10  1  0  0  0  0 

+  4 13  1  0  0  0  0 

+  4 15  1  0  0  0  0 

+  4 29  1  0  0  0  0 

+  5  6  1  0  0  0  0 

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+  5 17  1  0  0  0  0 

+  6  8  1  0  0  0  0 

+  6 18  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 19  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  9 11  2  0  0  0  0 

+  9 12  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 23  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 11 25  1  0  0  0  0 

+ 12 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 13 14  2  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 15 16  2  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 16 32  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91752874

+

+> <PUBCHEM_COMPOUND_CID>

+91752874

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+293

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceBzMAAAAAAAAAAAAAAAAAAAAWLEAAAAAAAAAAAQAAABgAAAHgAQCAAADDzhkgY8hJPJlgCgAjBnRACCiCAxIiAI2aA+bJkONsJEoYsOWCjG0BHYYAPwQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_NAME>

+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+7-(1H-pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C12H16N2O2/c15-10-4-7-14-6-3-9(12(10)14)8-16-11-2-1-5-13-11/h1-3,5,10,12-13,15H,4,6-8H2

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WFNLVEYQLWMQRZ-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+220.121178

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C12H16N2O2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+220.26764

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC=C(C2C1O)COC3=CC=CN3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC=C(C2C1O)COC3=CC=CN3

+

+> <PUBCHEM_CACTVS_TPSA>

+48.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+220.121178

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+16

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  313  14  814  16  815  16  84  13  84  15  85  9  3

+

+$$$$
+91752876

+  CDK     0422161907

+

+ 37 39  0  0  0  0  0  0  0  0999 V2000

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+    2.9511   -2.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

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+  1  7  1  0  0  0  0 

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+  2 13  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  3 14  2  0  0  0  0 

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+  4  9  1  0  0  0  0 

+  4 11  1  0  0  0  0 

+  5 17  1  0  0  0  0 

+  5 19  1  0  0  0  0 

+  5 36  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 20  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

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+ 10 12  2  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

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+ 13 29  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 15 17  2  0  0  0  0 

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+ 16 31  1  0  0  0  0 

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+ 17 34  1  0  0  0  0 

+ 18 19  2  0  0  0  0 

+ 18 35  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91752876

+

+> <PUBCHEM_COMPOUND_CID>

+91752876

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+383

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceBzMAAAAAAAAAAAAAAAAAAAAWLEAAAAAAAAAAAQAAABgAAAHgAQAAAADDzhmgY+iJPJlACoAjD3TACCgCA1AiAI2aE4bNgKJtpApYkHEYhG0AHYYcP0QAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1H-pyrrole-3-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+1H-pyrrole-3-carboxylic acid [7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1H-pyrrole-3-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1H-pyrrole-3-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+1H-pyrrole-3-carboxylic acid [7-(methoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H18N2O3/c1-18-9-11-3-6-16-7-4-12(13(11)16)19-14(17)10-2-5-15-8-10/h2-3,5,8,12-13,15H,4,6-7,9H2,1H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZGASCOASXPMKAG-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.3

+

+> <PUBCHEM_EXACT_MASS>

+262.131742

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H18N2O3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+262.30432

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+COCC1=CCN2C1C(CC2)OC(=O)C3=CNC=C3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+COCC1=CCN2C1C(CC2)OC(=O)C3=CNC=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+54.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+262.131742

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+19

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+3

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  315  17  815  18  818  19  85  17  85  19  86  10  3

+

+$$$$
+91752877

+  CDK     0422161907

+

+ 41 42  0  0  0  0  0  0  0  0999 V2000

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+    3.2655   -1.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6732   -1.8817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9998   -3.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5921   -3.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8711   -2.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -3.2559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -3.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  6  1  1  1  0  0  0 

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+  3 13  2  0  0  0  0 

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+  7  8  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  7 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  9 11  2  0  0  0  0 

+  9 12  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

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+ 12 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

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+ 16 17  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

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+ 17 18  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91752877

+

+> <PUBCHEM_COMPOUND_CID>

+91752877

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+327

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAAgCFBIAoQAGUAAGwACYIAPYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl hexanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+hexanoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl hexanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl hexanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+hexanoic acid [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H23NO3/c1-2-3-4-5-13(17)18-10-11-6-8-15-9-7-12(16)14(11)15/h6,12,14,16H,2-5,7-10H2,1H3/t12-,14?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QOICZOKWVHLXDD-PUODRLBUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+253.167794

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H23NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+253.33732

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCCCCC(=O)OCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCCCCC(=O)OCC1=CCN2C1[C@@H](CC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+253.167794

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+18

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  55  9  3

+

+$$$$
+91753270

+  CDK     0422161907

+

+ 60 62  0  0  0  0  0  0  0  0999 V2000

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+  8  9  1  0  0  0  0 

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+  9 10  1  0  0  0  0 

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+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 26 28  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 27 29  1  0  0  0  0 

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+ 27 54  1  0  0  0  0 

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+ 28 57  1  0  0  0  0 

+ 29 58  1  0  0  0  0 

+ 29 59  1  0  0  0  0 

+ 29 60  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91753270

+

+> <PUBCHEM_COMPOUND_CID>

+91753270

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+735

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H31NO7/c1-6-12(2)17(23)29-21(5)13(3)18(24)28-15-8-10-22-9-7-14(16(15)22)11-27-19(25)20(21,4)26/h7,12-13,15-16,26H,6,8-11H2,1-5H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BGODDTSFBHJRGK-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+409.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+409.47334

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OC1(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)OC1(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+409.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  11  315  21  317  23  326  28  318  4  39  13  3

+

+$$$$
+91753274

+  CDK     0422161907

+

+ 50 53  0  0  0  0  0  0  0  0999 V2000

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+    4.6310   -1.8910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+ 18 22  2  0  0  0  0 

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+ 20 22  1  0  0  0  0 

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+ 20 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

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+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91753274

+

+> <PUBCHEM_COMPOUND_CID>

+91753274

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+646

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPabhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-10(2)13-15(20)25-12-5-7-19-6-4-11(14(12)19)8-23-16(21)17(3,22)18(13)9-24-18/h4,10,12-14,22H,5-9H2,1-3H3/t12-,13-,14?,17+,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RTWHYIZIQSNTMZ-QWTKZJBTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@@]14CO4)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+88.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  512  18  313  30  611  3  59  14  6

+

+$$$$
+91753673

+  CDK     0422161907

+

+ 48 49  0  0  0  0  0  0  0  0999 V2000

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+  7  1  1  1  0  0  0 

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+ 20 40  1  0  0  0  0 

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+ 21 22  1  0  0  0  0 

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+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91753673

+

+> <PUBCHEM_COMPOUND_CID>

+91753673

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+570

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-methyl-2-butenoic acid [(1S,8S)-7-[(3-methyl-1-oxobut-2-enoxy)methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylbut-2-enoic acid [(1S,8S)-7-(3-methylbut-2-enoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO4/c1-5-13(4)18(21)23-15-7-9-19-8-6-14(17(15)19)11-22-16(20)10-12(2)3/h5-6,10,15,17H,7-9,11H2,1-4H3/b13-5-/t15-,17-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GICCIYIZUXFQFB-DPMDNFMXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.5

+

+> <PUBCHEM_EXACT_MASS>

+319.178358

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+319.3954

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C=C(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C=C(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+319.178358

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  56  24  6

+

+$$$$
+92167309

+  CDK     0422161907

+

+ 32 33  0  0  0  0  0  0  0  0999 V2000

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+    4.4298    0.7212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.3760   -0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 13 14  2  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+M  CHG  1   3   1

+M  END

+> <cdk:Title>

+92167309

+

+> <PUBCHEM_COMPOUND_CID>

+92167309

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+275

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+2

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYAAAMAAgCAAiBCAACAAAAgAAAICAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,8S)-4-allyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,8S)-7-(hydroxymethyl)-4-prop-2-enyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,8S)-7-(hydroxymethyl)-4-prop-2-enyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,8S)-7-(hydroxymethyl)-4-prop-2-enyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,8S)-4-allyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C11H18NO2/c1-2-5-12-6-3-9(8-13)11(12)10(14)4-7-12/h2-3,10-11,13-14H,1,4-8H2/q+1/t10-,11+,12?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ORWKIASDMCTNFC-UBNQGINQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.6

+

+> <PUBCHEM_EXACT_MASS>

+196.133754

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C11H18NO2+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+196.26612

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C=CC[N+]12CCC(C1C(=CC2)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C=CC[N+]12CC[C@H]([C@@H]1C(=CC2)CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+40.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+196.133754

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+14

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  63  10  34  15  6

+

+$$$$
+92170778

+  CDK     0422161907

+

+ 50 51  0  0  0  0  0  0  0  0999 V2000

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+ 17 36  1  0  0  0  0 

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+ 20 43  1  0  0  0  0 

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+ 21 40  1  0  0  0  0 

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+ 22 46  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+92170778

+

+> <PUBCHEM_COMPOUND_CID>

+92170778

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+493

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8S)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R,3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13-,14+,16-,17?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QSTHEUSPIBEICI-XOONIPECSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.5

+

+> <PUBCHEM_EXACT_MASS>

+329.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+329.38868

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+94.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+329.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  39  2  616  4  519  5  58  24  6

+

+$$$$
+92240481

+  CDK     0422161907

+

+ 46 47  0  0  0  0  0  0  0  0999 V2000

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+  9 10  1  0  0  0  0 

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+ 10 27  1  0  0  0  0 

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+ 12 29  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+92240481

+

+> <PUBCHEM_COMPOUND_CID>

+92240481

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+436

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8S)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SFVVQRJOGUKCEG-PBOSXPJTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+299.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+299.3627

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@@H]1[C@@H](CC2)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+90.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+299.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  615  3  617  4  57  22  6

+

+$$$$
+92245581

+  CDK     0422161907

+

+ 47 48  0  0  0  0  0  0  0  0999 V2000

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+ 21 39  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+92245581

+

+> <PUBCHEM_COMPOUND_CID>

+92245581

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+479

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8S)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-,16?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DNAWGBOKUFFVMB-YVQVJGCRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1

+

+> <PUBCHEM_EXACT_MASS>

+315.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+315.3621

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+105

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+315.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  39  2  616  4  519  5  58  23  6

+

+$$$$
+92245583

+  CDK     0422161907

+

+ 47 48  0  0  0  0  0  0  0  0999 V2000

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+ 21 39  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+92245583

+

+> <PUBCHEM_COMPOUND_CID>

+92245583

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+479

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8S)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15-,16?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DNAWGBOKUFFVMB-CTIKTNRJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1

+

+> <PUBCHEM_EXACT_MASS>

+315.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+315.3621

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+105

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+315.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  39  2  616  4  619  5  68  23  6

+

+$$$$
+92245889

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

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+ 10 12  1  0  0  0  0 

+ 10 26  1  6  0  0  0 

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+ 19 24  1  0  0  0  0 

+ 22 37  1  0  0  0  0 

+ 22 38  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 23 40  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+92245889

+

+> <PUBCHEM_COMPOUND_CID>

+92245889

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+620

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+,16-,17?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LHVAZUAALQTANZ-NAOKIEPVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.3

+

+> <PUBCHEM_EXACT_MASS>

+341.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+341.35632

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+341.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  26  618  23  68  2  317  4  619  5  69  25  6

+

+$$$$
+92245890

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

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+    4.1973    3.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.3170   -2.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4180   -3.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3909   -2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 10  1  0  0  0  0 

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+  2  8  1  0  0  0  0 

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+ 17  4  1  6  0  0  0 

+  4 46  1  0  0  0  0 

+ 19  5  1  6  0  0  0 

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+  6 20  2  0  0  0  0 

+  7 21  2  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 14  1  0  0  0  0 

+  9 25  1  6  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 26  1  6  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 15  2  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 23  1  1  0  0  0 

+ 18 36  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 22 37  1  0  0  0  0 

+ 22 38  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 23 40  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+92245890

+

+> <PUBCHEM_COMPOUND_CID>

+92245890

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+620

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15-,16+,17?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LHVAZUAALQTANZ-DZIFAQNXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.3

+

+> <PUBCHEM_EXACT_MASS>

+341.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+341.35632

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+341.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  26  618  23  58  2  317  4  619  5  69  25  6

+

+$$$$
+92245891

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

+    5.5220    0.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1973    3.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8668   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0035   -2.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662   -0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8651    2.6671    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6559    1.6953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.5220    1.1953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.8539    2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2590    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3695    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.7748    0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.6310   -2.0118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.1310   -1.1458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.6310   -2.0118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.9970   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6028   -2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4239   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6985   -3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.4435    2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7251    3.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6244    1.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.5163   -1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4566   -2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2053   -2.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7490   -1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8623   -0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9855   -0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9855   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0799   -3.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7403   -3.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3170   -2.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4180   -3.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3909   -2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 10  1  0  0  0  0 

+  1 20  1  0  0  0  0 

+  2  8  1  0  0  0  0 

+  3 16  1  0  0  0  0 

+  3 21  1  0  0  0  0 

+ 17  4  1  6  0  0  0 

+  4 46  1  0  0  0  0 

+ 19  5  1  6  0  0  0 

+  5 47  1  0  0  0  0 

+  6 20  2  0  0  0  0 

+  7 21  2  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 14  1  0  0  0  0 

+  9 25  1  6  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 26  1  1  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 15  2  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 23  1  6  0  0  0 

+ 18 36  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 22 37  1  0  0  0  0 

+ 22 38  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 23 40  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+92245891

+

+> <PUBCHEM_COMPOUND_CID>

+92245891

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+620

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12-,15+,16-,17?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LHVAZUAALQTANZ-DUIPJSIOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.3

+

+> <PUBCHEM_EXACT_MASS>

+341.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+341.35632

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+341.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  26  518  23  68  2  317  4  619  5  69  25  6

+

+$$$$
+92245892

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

+    5.5220    0.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1973    3.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8668   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0035   -2.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662   -0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8651    2.6671    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6559    1.6953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.5220    1.1953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.8539    2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2590    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3695    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7899    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+92245892

+

+> <PUBCHEM_COMPOUND_CID>

+92245892

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+620

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12+,15-,16+,17?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LHVAZUAALQTANZ-UVRYVHFHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.3

+

+> <PUBCHEM_EXACT_MASS>

+341.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+341.35632

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+341.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  26  518  23  58  2  317  4  619  5  69  25  6

+

+$$$$
+92254804

+  CDK     0422161907

+

+ 63 64  0  0  0  0  0  0  0  0999 V2000

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+ 30 63  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   9   1

+M  END

+> <cdk:Title>

+92254804

+

+> <PUBCHEM_COMPOUND_CID>

+92254804

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+745

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17-,21+,22?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AABILZKQMVKFHP-HCUGMSESSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+427.220617

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H33NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+427.48862

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)(C)O)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+120

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+427.220617

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  510  31  69  2  319  4  622  7  5

+

+$$$$
+92258314

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

+    5.5220    0.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8668   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0035   -2.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662   -0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8651    2.6671    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6559    1.6953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.5220    1.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.8539    2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2590    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3695    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7899    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1973    3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7748    0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7899    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1310   -1.1458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.6310   -2.0118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.9970   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6310   -2.0118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    2.9239   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6028   -2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4239   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6985   -3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2309    2.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2989    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4435    2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7251    3.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6244    1.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7955    2.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8148    1.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8583    2.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6588    3.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7832    3.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7358    2.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9946    0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0020   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4005    0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5163   -1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4566   -2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2053   -2.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7490   -1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8623   -0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9855   -0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9855   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0799   -3.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7403   -3.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3170   -2.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4180   -3.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3909   -2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 19  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  2 21  1  0  0  0  0 

+ 18  3  1  6  0  0  0 

+  3 49  1  0  0  0  0 

+ 20  4  1  6  0  0  0 

+  4 50  1  0  0  0  0 

+  5 19  2  0  0  0  0 

+  6 21  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  7 14  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  8 25  1  6  0  0  0 

+  9 11  1  0  0  0  0 

+  9 26  1  6  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 15  2  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 23  1  6  0  0  0 

+ 17 39  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+92258314

+

+> <PUBCHEM_COMPOUND_CID>

+92258314

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+618

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1/t10-,12-,13-,16+,17-,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ASLANYWDKQVZPR-VMHBHNRLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+340.176013

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H26NO6+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+340.39144

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+340.176013

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  23  618  3  620  4  67  14  38  25  69  26  6

+

+$$$$
+92258315

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

+    5.5220    0.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8668   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0035   -2.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662   -0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8651    2.6671    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6559    1.6953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.5220    1.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.8539    2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2590    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3695    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7899    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1973    3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7748    0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7899    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1310   -1.1458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.6310   -2.0118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.9970   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6310   -2.0118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    2.9239   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6028   -2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4239   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6985   -3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2309    2.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2989    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4435    2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7251    3.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6244    1.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7955    2.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8148    1.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8583    2.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6588    3.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7832    3.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7358    2.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9946    0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0020   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4005    0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5163   -1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4566   -2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2053   -2.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7490   -1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8623   -0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9855   -0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9855   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0799   -3.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7403   -3.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3170   -2.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4180   -3.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3909   -2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 19  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  2 21  1  0  0  0  0 

+ 18  3  1  6  0  0  0 

+  3 49  1  0  0  0  0 

+ 20  4  1  6  0  0  0 

+  4 50  1  0  0  0  0 

+  5 19  2  0  0  0  0 

+  6 21  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  7 14  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  8 25  1  6  0  0  0 

+  9 11  1  0  0  0  0 

+  9 26  1  6  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 15  2  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 23  1  1  0  0  0 

+ 17 39  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+92258315

+

+> <PUBCHEM_COMPOUND_CID>

+92258315

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+618

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1/t10-,12+,13+,16-,17+,18?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ASLANYWDKQVZPR-NQGXOVPKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+340.176013

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H26NO6+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+340.39144

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+340.176013

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  23  518  3  620  4  67  14  38  25  69  26  6

+

+$$$$
+92258316

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

+    5.5220    0.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8668   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0035   -2.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662   -0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8651    2.6671    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6559    1.6953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    5.8539    2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.4239   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6985   -3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2309    2.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2989    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4435    2.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7251    3.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6244    1.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7955    2.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8148    1.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8583    2.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6588    3.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.4005    0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5163   -1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4566   -2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2053   -2.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7490   -1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8623   -0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9855   -0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9855   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0799   -3.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7403   -3.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3170   -2.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4180   -3.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3909   -2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 19  1  0  0  0  0 

+  2 16  1  0  0  0  0 

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+ 18  3  1  6  0  0  0 

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+ 20  4  1  6  0  0  0 

+  4 50  1  0  0  0  0 

+  5 19  2  0  0  0  0 

+  6 21  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  7 14  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  8 25  1  6  0  0  0 

+  9 11  1  0  0  0  0 

+  9 26  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 15  2  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 23  1  6  0  0  0 

+ 17 39  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+92258316

+

+> <PUBCHEM_COMPOUND_CID>

+92258316

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+618

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1/t10-,12+,13-,16+,17-,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ASLANYWDKQVZPR-PLIVUGFUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+340.176013

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H26NO6+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+340.39144

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+340.176013

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  23  618  3  620  4  67  14  38  25  69  26  5

+

+$$$$
+92258317

+  CDK     0422161907

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

+    5.5220    0.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8668   -2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0035   -2.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662   -0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8651    2.6671    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6559    1.6953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.5220    1.1953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.8539    2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2590    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3695    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.1973    3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7748    0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.9239   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.4239   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6985   -3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.0799   -3.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7403   -3.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3170   -2.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4180   -3.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3909   -2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 19  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  2 21  1  0  0  0  0 

+ 18  3  1  6  0  0  0 

+  3 49  1  0  0  0  0 

+ 20  4  1  6  0  0  0 

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+ 18 22  1  0  0  0  0 

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+ 22 41  1  0  0  0  0 

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+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+92258317

+

+> <PUBCHEM_COMPOUND_CID>

+92258317

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+618

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H26NO6/c1-10-14(19)24-12-6-8-18(4)7-5-11(13(12)18)9-23-15(20)17(3,22)16(10,2)21/h5,10,12-13,21-22H,6-9H2,1-4H3/q+1/t10-,12-,13+,16-,17+,18?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ASLANYWDKQVZPR-UUDONXOHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+340.176013

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H26NO6+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+340.39144

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+340.176013

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  23  518  3  620  4  67  14  38  25  69  26  5

+

+$$$$
+92258329

+  CDK     0422161907

+

+ 31 32  0  0  0  0  0  0  0  0999 V2000

+    5.6867    1.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1916    1.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4298   -0.7788    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.4298    0.2212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.3760   -1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3760    0.5259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.4788   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9596   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4298   -1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4788    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8910   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1697    1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2958   -2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4309    1.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1250   -1.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9134   -1.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9885    0.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9418   -1.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7309   -1.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4205   -0.6935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4205    0.1359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8192   -1.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2178   -2.3614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2710   -0.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7837    1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1914    2.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9858   -2.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8328   -2.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6058   -1.7419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2934    1.6043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    2.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  6  1  1  6  0  0  0 

+  1 30  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 31  1  0  0  0  0 

+  3  4  1  0  0  0  0 

+  3  5  1  0  0  0  0 

+  3  7  1  0  0  0  0 

+  3  9  1  0  0  0  0 

+  4  6  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  4 14  1  6  0  0  0 

+  5  8  1  0  0  0  0 

+  5 15  1  0  0  0  0 

+  5 16  1  0  0  0  0 

+  6  8  1  0  0  0  0 

+  6 17  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 18  1  0  0  0  0 

+  7 19  1  0  0  0  0 

+  8 20  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 22  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+ 10 11  2  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 11 24  1  0  0  0  0 

+ 12 25  1  0  0  0  0 

+ 12 26  1  0  0  0  0 

+ 13 27  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+M  CHG  1   3   1

+M  END

+> <cdk:Title>

+92258329

+

+> <PUBCHEM_COMPOUND_CID>

+92258329

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+239

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+2

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgCFAIAgQAEUAAGwACYEAPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,8S)-4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,8S)-4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,8S)-4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,8S)-4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,8S)-4-ethyl-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C10H18NO2/c1-2-11-5-3-8(7-12)10(11)9(13)4-6-11/h3,9-10,12-13H,2,4-7H2,1H3/q+1/t9-,10+,11?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+TYQRLCPSZPMNGS-JKIOLJMWSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.9

+

+> <PUBCHEM_EXACT_MASS>

+184.133754

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C10H18NO2+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+184.25542

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC[N+]12CCC(C1C(=CC2)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[N+]12CC[C@H]([C@@H]1C(=CC2)CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+40.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+184.133754

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+13

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  63  9  34  14  6

+

+$$$$
+94908779

+  CDK     0422161907

+

+ 48 51  0  0  0  0  0  0  0  0999 V2000

+    3.2071   -3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8320    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6735   -2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1213   -0.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3716   -1.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    0.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9072    3.1869    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    3.9142   -2.3240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.1730   -3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8801   -2.0652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.2071   -1.6169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.6980    2.2151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.8320    1.7151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.8169    1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4116    2.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5640    1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8959    3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4659   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9238   -3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2412   -1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3801   -1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3010    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5640    0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9659    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4574   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1190   -3.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7907   -3.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7687   -1.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2730    2.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0958    2.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6021    0.9183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3632    1.2069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8569    1.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9004    2.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4855    3.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7672    3.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3044   -3.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9508   -3.6836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5432   -3.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0807   -1.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6423   -2.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4016   -2.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9077    2.2543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9893    0.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9587    0.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2463   -2.4367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8348   -1.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6946    0.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  8  1  1  6  0  0  0 

+  1  9  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  2 24  1  0  0  0  0 

+ 10  3  1  1  0  0  0 

+  3 46  1  0  0  0  0 

+  4 21  1  0  0  0  0 

+  4 23  1  0  0  0  0 

+  5 21  2  0  0  0  0 

+  6 24  2  0  0  0  0 

+  7 12  1  0  0  0  0 

+  7 15  1  0  0  0  0 

+  7 17  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 19  1  0  0  0  0 

+ 10 21  1  0  0  0  0 

+ 11 18  1  0  0  0  0 

+ 11 20  1  6  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 16  1  0  0  0  0 

+ 12 29  1  1  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 30  1  6  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 22  2  0  0  0  0 

+ 16 23  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 18 24  1  0  0  0  0 

+ 18 25  2  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+94908779

+

+> <PUBCHEM_COMPOUND_CID>

+94908779

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+687

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIIPabBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-10-11(2)18(9-24-18)17(3,22)16(21)23-8-12-4-6-19-7-5-13(14(12)19)25-15(10)20/h4,11,13-14,22H,1,5-9H2,2-3H3/t11-,13-,14-,17-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WRPOYLQBTYIKSB-TUXNIGETSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C(=C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@]14CO4)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+88.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  611  20  612  29  513  30  610  3  5

+

+$$$$
+100854393

+  CDK     0422161907

+

+ 46 48  0  0  0  0  0  0  0  0999 V2000

+    5.5220    0.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239    0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8668   -2.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2533   -0.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662   -0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8651    2.9878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6559    2.0160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.5220    1.5159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    3.0110   -3.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8211   -2.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4180   -3.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7239   -0.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

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+  2 17  1  0  0  0  0 

+  2 22  1  0  0  0  0 

+ 15  3  1  1  0  0  0 

+  3 45  1  0  0  0  0 

+ 16  4  1  6  0  0  0 

+  4 46  1  0  0  0  0 

+  5 19  2  0  0  0  0 

+  6 22  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 24  1  6  0  0  0 

+  9 10  1  0  0  0  0 

+  9 25  1  6  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 17  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 15 20  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 17 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 23  1  6  0  0  0 

+ 18 35  1  0  0  0  0 

+ 20 36  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+100854393

+

+> <PUBCHEM_COMPOUND_CID>

+100854393

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+575

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO6/c1-9-13(18)22-8-10-4-6-17-7-5-11(12(10)17)23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12-,15+,16-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WOPYGCANEAIOEM-IKNRFXQBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+325.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+325.35692

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@]1(C)O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+325.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+18  23  615  3  516  4  68  24  69  25  6

+

+$$$$
+100925967

+  CDK     0422161907

+

+ 56 58  0  0  0  0  0  0  0  0999 V2000

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+    4.8884   -3.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5594    3.2567    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.5594    2.2791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    2.5669    2.2938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.9394    0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5484   -1.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9868   -2.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7462   -2.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.0000   -3.9612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0000   -3.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 20  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  2 22  1  0  0  0  0 

+ 19  3  1  1  0  0  0 

+  3 26  1  0  0  0  0 

+  4 20  2  0  0  0  0 

+  5 22  2  0  0  0  0 

+  6 26  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 28  1  1  0  0  0 

+  9 10  1  0  0  0  0 

+  9 29  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 10 31  1  0  0  0  0 

+ 11 32  1  0  0  0  0 

+ 11 33  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 16  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 15 19  1  0  0  0  0 

+ 15 23  1  1  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 16 39  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 21  1  6  0  0  0 

+ 17 40  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+ 18 42  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 25 53  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+ 27 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+100925967

+

+> <PUBCHEM_COMPOUND_CID>

+100925967

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+659

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQQHEAAGwACaIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H29NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h6,12,14,16-17H,5,7-11H2,1-4H3/t12-,14+,16-,17-,20+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JXBORMBEFXOVIC-YCSGKXEJSA-N

+

+> <PUBCHEM_EXACT_MASS>

+379.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+379.44736

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@H]1C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+82.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+379.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  23  517  21  619  3  58  28  59  29  5

+

+$$$$
+100979629

+  CDK     0422161907

+

+ 70 72  0  0  0  0  0  0  0  0999 V2000

+    6.3720   -2.4622    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0

+    5.6649   -1.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7127    1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2527    0.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2527   -0.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+M  END

+> <cdk:Title>

+100979629

+

+> <PUBCHEM_COMPOUND_CID>

+100979629

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+798

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAgAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhoAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHEAAGwACaIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C24H39NO5Si/c1-15-16(2)21(26)29-19-11-13-25-12-10-18(20(19)25)14-28-22(27)24(7,17(15)3)30-31(8,9)23(4,5)6/h10,15,17,19-20H,2,11-14H2,1,3-9H3/t15?,17-,19-,20-,24-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XZYUQXCIQDLFLH-XZKZYBASSA-N

+

+> <PUBCHEM_EXACT_MASS>

+449.25975

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C24H39NO5Si

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+449.65566

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O[Si](C)(C)C(C)(C)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C(C(=C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O[Si](C)(C)C(C)(C)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+65.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+449.25975

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  24  518  30  313  2  68  32  59  33  5

+

+$$$$
+100979630

+  CDK     0422161907

+

+112113  0  0  0  0  0  0  0  0999 V2000

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+M  END

+> <cdk:Title>

+100979630

+

+> <PUBCHEM_COMPOUND_CID>

+100979630

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+1130

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+17

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB+OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhoAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQAHEAAGwACaIIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-hexanedioate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylenehexanedioic acid O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(1-trimethylsilylethyl) ester

+

+> <PUBCHEM_IUPAC_NAME>

+6-O-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1-O-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidenehexanedioate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidene-hexanedioate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-adipic acid O6-[(1R,8R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(1-trimethylsilylethyl) ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C35H67NO6Si3/c1-24(26(3)35(11,42-45(17,18)34(8,9)10)32(38)40-27(4)43(12,13)14)25(2)31(37)41-29-20-22-36-21-19-28(30(29)36)23-39-44(15,16)33(5,6)7/h19,24,26-27,29-30H,2,20-23H2,1,3-18H3/t24?,26-,27?,29-,30-,35-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HCKBYDJQPQLSJK-AQZGXTJLSA-N

+

+> <PUBCHEM_EXACT_MASS>

+681.427618

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C35H67NO6Si3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+682.16608

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)C(C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C)C(=O)OC1CCN2C1C(=CC2)CO[Si](C)(C)C(C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H](C(C)C(=C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C)[C@](C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+74.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+681.427618

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+45

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  46  620  27  622  36  312  4  540  42  319  5  5

+

+$$$$
+100979631

+  CDK     0422161907

+

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+ 38 89  1  0  0  0  0 

+M  END

+> <cdk:Title>

+100979631

+

+> <PUBCHEM_COMPOUND_CID>

+100979631

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+934

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+14

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAACEAADXzhoAZCCAMABgGIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACaMIPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+O6-[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-hexanedioate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylenehexanedioic acid O6-[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(1-trimethylsilylethyl) ester

+

+> <PUBCHEM_IUPAC_NAME>

+6-O-[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1-O-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidenehexanedioate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+O6-[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O1-(1-trimethylsilylethyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylidene-hexanedioate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2,3,4-trimethyl-5-methylene-adipic acid O6-[(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O1-(1-trimethylsilylethyl) ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C29H53NO6Si2/c1-19(20(2)26(32)35-24-15-17-30-16-14-23(18-31)25(24)30)21(3)29(8,36-38(12,13)28(5,6)7)27(33)34-22(4)37(9,10)11/h14,19,21-22,24-25,31H,2,15-18H2,1,3-13H3/t19?,21-,22?,24-,25-,29-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FCQBPUSBTMVUJU-AFCXMLRJSA-N

+

+> <PUBCHEM_EXACT_MASS>

+567.341141

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C29H53NO6Si2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+567.90522

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)C(C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C)C(=O)OC1CCN2C1C(=CC2)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H](C(C)C(=C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)[C@](C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+85.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+567.341141

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+38

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  39  617  26  620  32  316  3  533  35  311  4  5

+

+$$$$
+101134822

+  CDK     0422161907

+

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+ 27 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101134822

+

+> <PUBCHEM_COMPOUND_CID>

+101134822

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+648

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPa7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H29NO7/c1-11(2)13-8-18(3,24)19(25,10-21)17(23)26-9-12-4-6-20-7-5-14(15(12)20)27-16(13)22/h4,11,13-15,21,24-25H,5-10H2,1-3H3/t13?,14-,15-,18+,19+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+OPURZRBFIDTRFV-ASZVBONFSA-N

+

+> <PUBCHEM_EXACT_MASS>

+383.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+383.43606

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C1C[C@]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+383.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  29  515  21  316  3  619  4  69  28  5

+

+$$$$
+101244775

+  CDK     0422161907

+

+ 43 44  0  0  0  0  0  0  0  0999 V2000

+    8.6759   -0.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1808    0.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1015    2.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6064    2.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5409    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4190   -2.3555    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.4190   -1.3555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    8.3652   -1.0507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    8.3652   -2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9488   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4680   -1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4680   -2.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8802   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1589   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8936    1.2715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.8718    1.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9155    1.4794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.6857    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2463    0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7346   -0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4201   -0.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9777   -0.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1142   -3.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9026   -2.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4097   -2.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4097   -1.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9310   -2.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7201   -3.2309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2602   -1.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7729   -0.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1806    0.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2826    0.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3090    1.6083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7720   -0.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3053    0.2717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7856    1.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8315    0.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7071    0.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5431    0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1450   -0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9262   -0.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6408    2.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    2.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  8  1  1  6  0  0  0 

+  1 32  1  0  0  0  0 

+  2 14  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+ 15  3  1  1  0  0  0 

+  3 42  1  0  0  0  0 

+ 17  4  1  6  0  0  0 

+  4 43  1  0  0  0  0 

+  5 16  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6  9  1  0  0  0  0 

+  6 12  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 21  1  1  0  0  0 

+  8 10  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 11 13  2  0  0  0  0 

+ 11 14  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 33  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 34  1  0  0  0  0 

+ 18 35  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101244775

+

+> <PUBCHEM_COMPOUND_CID>

+101244775

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+410

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-ethyl-2,3-dihydroxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2-ethyl-2,3-dihydroxybutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-ethyl-2,3-dihydroxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-ethyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2-ethyl-2,3-dihydroxy-butyric acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H23NO5/c1-3-14(19,9(2)16)13(18)20-8-10-4-6-15-7-5-11(17)12(10)15/h4,9,11-12,16-17,19H,3,5-8H2,1-2H3/t9-,11+,12+,14-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SFDWOSPMFCRWKT-RSXIPKFTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.9

+

+> <PUBCHEM_EXACT_MASS>

+285.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+285.33612

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@]([C@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+90.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+285.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  615  3  517  4  67  21  5

+

+$$$$
+101244776

+  CDK     0422161907

+

+ 43 44  0  0  0  0  0  0  0  0999 V2000

+    4.7659   -0.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2614    0.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5277    0.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1186   -0.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1916    2.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0260   -2.4293    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.0260   -1.4293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.0749   -1.1203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.4872   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0749   -2.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9722   -1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9722   -2.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5558   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2829   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4788    0.9897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.7878    0.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1697    1.9408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.4298    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8389    2.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6377    2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0271   -0.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5133   -0.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0264   -1.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0264   -2.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5380   -3.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3271   -3.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7212   -3.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5096   -3.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1758   -1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2623    0.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6691   -0.0867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7549    1.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5161    0.6848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0494    1.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4540    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2996    2.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2537    3.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3781    3.0988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2442    2.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7666    2.8833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0313    2.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0670    1.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    2.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  8  1  1  1  0  0  0 

+  1 16  1  0  0  0  0 

+  2 14  1  0  0  0  0 

+  2 35  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 42  1  0  0  0  0 

+  4 16  2  0  0  0  0 

+  5 17  1  0  0  0  0 

+  5 43  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 12  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 21  1  6  0  0  0 

+  8  9  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 11 13  2  0  0  0  0 

+ 11 14  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 32  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 33  1  0  0  0  0 

+ 18 34  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101244776

+

+> <PUBCHEM_COMPOUND_CID>

+101244776

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+410

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAgQAHUAAH4ACbEAPQQAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-ethyl-2,3-dihydroxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-ethyl-2,3-dihydroxybutanoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-ethyl-2,3-dihydroxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-ethyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-ethyl-2,3-dihydroxy-butyric acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H23NO5/c1-3-14(19,9(2)17)13(18)20-11-5-7-15-6-4-10(8-16)12(11)15/h4,9,11-12,16-17,19H,3,5-8H2,1-2H3/t9?,11-,12-,14?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ARYIGAYDINHMHJ-PVLDGBANSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.9

+

+> <PUBCHEM_EXACT_MASS>

+285.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+285.33612

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C(C)O)(C(=O)OC1CCN2C1C(=CC2)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C(C)O)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+90.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+285.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  515  3  317  5  37  21  6

+

+$$$$
+101286187

+  CDK     0422161907

+

+ 29 30  0  0  0  0  0  0  0  0999 V2000

+    4.4298    0.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6867    1.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1916    1.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4298   -1.0288    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0

+    4.4298   -0.0288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.3760   -1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3760    0.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.4788   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9596   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4788    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4298   -2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8910   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1697    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1250   -1.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9134   -1.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9885    0.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9418   -1.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7309   -1.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4205   -0.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4205   -0.1141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8098   -2.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4298   -2.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0498   -2.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2710   -0.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9668    1.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7837    1.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1914    1.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2934    1.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    2.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  5  1  1  1  0  0  0 

+  1 25  1  0  0  0  0 

+  7  2  1  6  0  0  0 

+  2 28  1  0  0  0  0 

+  3 13  1  0  0  0  0 

+  3 29  1  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  6  1  0  0  0  0 

+  4  8  1  0  0  0  0 

+  4 11  1  1  0  0  0 

+  5  7  1  0  0  0  0 

+  5 10  1  0  0  0  0 

+  6  9  1  0  0  0  0 

+  6 14  1  0  0  0  0 

+  6 15  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 16  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 17  1  0  0  0  0 

+  8 18  1  0  0  0  0 

+  9 19  1  0  0  0  0 

+  9 20  1  0  0  0  0 

+ 10 12  2  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 11 21  1  0  0  0  0 

+ 11 22  1  0  0  0  0 

+ 11 23  1  0  0  0  0 

+ 12 24  1  0  0  0  0 

+ 13 26  1  0  0  0  0 

+ 13 27  1  0  0  0  0 

+M  CHG  1   4   1

+M  END

+> <cdk:Title>

+101286187

+

+> <PUBCHEM_COMPOUND_CID>

+101286187

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+266

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADBzhgAYCAAMAAgCAAiBCAACAAAAgAAAACAAIAAgDFAIAgQAEUAAHwACZEAPwQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,4R,8S)-7-(hydroxymethyl)-4-methyl-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,4R,8S)-4-methyl-7-methylol-1,2,3,5-tetrahydropyrrolizin-4-ium-1,8-diol

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C9H16NO3/c1-10-4-2-7(6-11)9(10,13)8(12)3-5-10/h2,8,11-13H,3-6H2,1H3/q+1/t8-,9+,10+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MHCDHCVYFDHGEB-UTLUCORTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.5

+

+> <PUBCHEM_EXACT_MASS>

+186.113018

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C9H16NO3+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+186.22824

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C[N+]12CCC(C1(C(=CC2)CO)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[N@+]12CC[C@H]([C@]1(C(=CC2)CO)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+60.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+186.113018

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+13

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+5  1  57  2  64  11  5

+

+$$$$
+101288094

+  CDK     0422161907

+

+ 44 45  0  0  0  0  0  0  0  0999 V2000

+    2.0000    3.4253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0

+    3.1861    4.1955    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0

+    2.7702    2.2392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0

+   11.6219   -1.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1268   -1.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4869    0.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653    2.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9126    2.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3650   -3.8865    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+   10.3650   -2.8865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+   11.3112   -2.5818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+   11.3112   -4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   11.8949   -3.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4140   -2.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4140   -4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8262   -3.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.1050   -1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8178   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8396   -0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5306    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5525    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2435    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563    3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9782    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3661   -2.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.9237   -2.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.0602   -4.7581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.8486   -4.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   12.3557   -3.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   12.3557   -2.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8770   -4.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6662   -4.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2062   -3.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7189   -1.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.1266   -1.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   12.2286   -1.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2257   -0.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8180   -0.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1446    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5523    1.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9385    0.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5308    0.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5703    3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9779    3.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 24  1  0  0  0  0 

+  2 24  1  0  0  0  0 

+  3 24  1  0  0  0  0 

+ 11  4  1  6  0  0  0 

+  4 36  1  0  0  0  0 

+  5 17  1  0  0  0  0 

+  5 18  1  0  0  0  0 

+  6 18  2  0  0  0  0 

+  7 22  1  0  0  0  0 

+  7 23  1  0  0  0  0 

+  8 22  2  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 12  1  0  0  0  0 

+  9 15  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 14  1  0  0  0  0 

+ 10 25  1  1  0  0  0 

+ 11 13  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101288094

+

+> <PUBCHEM_COMPOUND_CID>

+101288094

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+506

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAGAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADD7hgIYACAMABgCIAiDSCACAAAAgAAAACAEIAQgCFBIAoQAGUAAGwACYIAPYZggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+O1-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] O5-(2,2,2-trichloroethyl) pentanedioate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+pentanedioic acid O1-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] ester O5-(2,2,2-trichloroethyl) ester

+

+> <PUBCHEM_IUPAC_NAME>

+1-O-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] 5-O-(2,2,2-trichloroethyl) pentanedioate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+O1-[[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] O5-[2,2,2-tris(chloranyl)ethyl] pentanedioate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+glutaric acid O1-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl] ester O5-(2,2,2-trichloroethyl) ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H20Cl3NO5/c16-15(17,18)9-24-13(22)3-1-2-12(21)23-8-10-4-6-19-7-5-11(20)14(10)19/h4,11,14,20H,1-3,5-9H2/t11-,14-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SDBSSYWTRZQQHC-BXUZGUMPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+399.040706

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H20Cl3NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+400.682

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC=C(C2C1O)COC(=O)CCCC(=O)OCC(Cl)(Cl)Cl

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC=C([C@@H]2[C@@H]1O)COC(=O)CCCC(=O)OCC(Cl)(Cl)Cl

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+399.040706

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  25  511  4  6

+

+$$$$
+101289784

+  CDK     0422161907

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

+    4.2496    0.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7897    0.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9430   -2.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5369    0.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6557   -1.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6751   -2.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964    3.3167    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0964    2.3390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.2496    1.8502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.5551    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0765    3.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9430    1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0318    3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6401    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 14 35  1  0  0  0  0 

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+ 18 40  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

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+ 20 23  2  0  0  0  0 

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+ 22 43  1  0  0  0  0 

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+ 23 24  1  0  0  0  0 

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+ 25 26  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101289784

+

+> <PUBCHEM_COMPOUND_CID>

+101289784

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+667

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbAxOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H25NO6/c1-4-13-9-11(2)17(25-12(3)21)19(23)24-10-14-5-7-20-8-6-15(16(14)20)26-18(13)22/h4-5,11,15-17H,6-10H2,1-3H3/b13-4+/t11-,15-,16-,17-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+POAACKCBTJLFMK-GFXIYLJVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+363.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+363.4049

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@H]([C@H](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+82.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+363.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  22  519  3  68  27  59  28  5

+

+$$$$
+101339003

+  CDK     0422161907

+

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+ 28 58  1  0  0  0  0 

+ 28 59  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101339003

+

+> <PUBCHEM_COMPOUND_CID>

+101339003

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+684

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6+/t13-,15+,16+,20+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HRSGCYGUWHGOPY-GGSJTBIRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+397.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+397.46264

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+397.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  517  3  520  5  59  29  6

+

+$$$$
+101339004

+  CDK     0422161907

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

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+    9.7211    2.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9074   -2.1323    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

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+   10.3278    2.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+ 10  1  1  1  0  0  0 

+  1 18  1  0  0  0  0 

+  2  8  1  0  0  0  0 

+  3 16  1  0  0  0  0 

+  3 19  1  0  0  0  0 

+ 17  4  1  1  0  0  0 

+  4 51  1  0  0  0  0 

+  5 18  2  0  0  0  0 

+  6 19  2  0  0  0  0 

+ 21  7  1  1  0  0  0 

+  7 52  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 14  1  0  0  0  0 

+  9 26  1  6  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

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+ 12 31  1  0  0  0  0 

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+ 13 33  1  0  0  0  0 

+ 14 15  2  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

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+ 23 46  1  0  0  0  0 

+ 24 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+101339004

+

+> <PUBCHEM_COMPOUND_CID>

+101339004

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+575

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-acetyloxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-,18?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LQRKAEIDKZNCJO-RASWQUIPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+357.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+357.39878

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C)[O-])O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+357.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  58  2  317  4  521  7  59  26  6

+

+$$$$
+101339005

+  CDK     0422161907

+

+ 53 54  0  0  0  0  0  0  0  0999 V2000

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+ 25 47  1  0  0  0  0 

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+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   9   1

+M  END

+> <cdk:Title>

+101339005

+

+> <PUBCHEM_COMPOUND_CID>

+101339005

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+618

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid (7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(7-acetyloxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-(1-hydroxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid (7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H27NO8/c1-10(19)17(23,16(3,4)22)15(21)25-9-12-5-7-18(24)8-6-13(14(12)18)26-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MBTJXYPTQFVSFW-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.8

+

+> <PUBCHEM_EXACT_MASS>

+373.173667

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H27NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+373.39818

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])(C(C)(C)O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])(C(C)(C)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+131

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+373.173667

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  310  15  39  2  318  4  322  7  3

+

+$$$$
+101339006

+  CDK     0422161907

+

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+ 28 59  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+101339006

+

+> <PUBCHEM_COMPOUND_CID>

+101339006

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+686

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16-,17-,20+,21?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MTHHNSCIBYQVSB-HCZJXQIGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+397.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+397.46264

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+397.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  58  2  318  4  521  7  69  29  6

+

+$$$$
+101360987

+  CDK     0422161907

+

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+ 21 42  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+101360987

+

+> <PUBCHEM_COMPOUND_CID>

+101360987

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+479

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAgQAHUAAH4ACbEAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8R)-7-(hydroxymethyl)-4-oxidanidyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8R)-7-methylol-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)18)14(19)22-12-5-7-16(21)6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UHODSRWJVIQCLF-FVZLBROTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1

+

+> <PUBCHEM_EXACT_MASS>

+315.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+315.3621

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OC1CC[N+]2(C1C(=CC2)CO)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+105

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+315.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  57  2  316  4  519  6  58  23  6

+

+$$$$
+101526911

+  CDK     0422161907

+

+ 54 56  0  0  0  0  0  0  0  0999 V2000

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+ 26 51  1  0  0  0  0 

+ 27 52  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101526911

+

+> <PUBCHEM_COMPOUND_CID>

+101526911

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+711

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAEgDBBIAoQQHEAAGwACaIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H27NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,12,16-17H,7-11H2,1-4H3/b14-5+/t12-,16-,17-,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IVYWMLHULLVCRQ-PSEOFJHOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.7

+

+> <PUBCHEM_EXACT_MASS>

+377.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+377.43148

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+82.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+377.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  22  517  3  68  28  59  29  5

+

+$$$$
+101602684

+  CDK     0422161907

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

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+ 15 19  1  0  0  0  0 

+ 15 20  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

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+ 16 34  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 35  1  0  0  0  0 

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+ 20 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

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+ 21 43  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101602684

+

+> <PUBCHEM_COMPOUND_CID>

+101602684

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+452

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAgQAHUAAH4ACbEAPYQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoic acid [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-valeric acid [(1R,8R)-7-methylol-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO5/c1-4-10(2)16(21,11(3)19)15(20)22-13-6-8-17-7-5-12(9-18)14(13)17/h5,10-11,13-14,18-19,21H,4,6-9H2,1-3H3/t10?,11?,13-,14-,16?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JBFPDABFNHGRIT-LBEFWTEXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+313.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+313.38928

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(C(C)O)(C(=O)OC1CCN2C1C(=CC2)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(C(C)O)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+90.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+313.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  515  20  314  2  318  4  37  23  6

+

+$$$$
+101605596

+  CDK     0422161907

+

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+ 32 67  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101605596

+

+> <PUBCHEM_COMPOUND_CID>

+101605596

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+752

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+10

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+O1-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-dihydroxy-butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O4-methyl (2S)-2-hydroxy-2-isopropyl-butanedioate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-propan-2-ylbutanedioic acid O1-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-dihydroxy-1-oxobutoxy]methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O4-methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+1-O-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-dihydroxybutanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 4-O-methyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+O1-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-bis(oxidanyl)butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] O4-methyl (2S)-2-oxidanyl-2-propan-2-yl-butanedioate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-isopropyl-succinic acid O1-[(1R,8R)-7-[[(2S,3R)-2-ethyl-2,3-dihydroxy-butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester O4-methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H35NO9/c1-6-21(28,14(4)24)19(26)31-12-15-7-9-23-10-8-16(18(15)23)32-20(27)22(29,13(2)3)11-17(25)30-5/h7,13-14,16,18,24,28-29H,6,8-12H2,1-5H3/t14-,16-,18-,21+,22+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IAEVLPFKOQLVMJ-QCNRXRGQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+457.231182

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H35NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+457.5146

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(CC(=O)OC)(C(C)C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@](CC(=O)OC)(C(C)C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+143

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+457.231182

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  511  33  619  3  523  5  627  7  6

+

+$$$$
+101609673

+  CDK     0422161907

+

+ 59 60  0  0  0  0  0  0  0  0999 V2000

+    4.6802    0.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9402   -3.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1756    0.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6710    0.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0329   -0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8184    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.7540    2.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9402   -2.1323    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.9402   -1.1323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    4.9892   -2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4014   -1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8865   -2.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+   11.1112    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0621    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4149    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1058    2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.0901   -1.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1766    0.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5833    0.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.7971    2.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.5007    3.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7187    2.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+   10.4169    2.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+   11.5726    1.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.2603    0.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5229    1.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4770    2.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6014    2.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    1.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.3606    2.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.9142    3.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+ 10  1  1  1  0  0  0 

+  1 17  1  0  0  0  0 

+  2  8  1  0  0  0  0 

+  3 16  1  0  0  0  0 

+  3 19  1  0  0  0  0 

+ 18  4  1  1  0  0  0 

+  4 51  1  0  0  0  0 

+  5 17  2  0  0  0  0 

+  6 19  2  0  0  0  0 

+ 21  7  1  6  0  0  0 

+  7 56  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 13  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 14  1  0  0  0  0 

+  9 29  1  6  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 11 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 12 34  1  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 13 36  1  0  0  0  0 

+ 14 15  2  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 16 39  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 26  1  0  0  0  0 

+ 22 27  2  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 24 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 27 55  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+ 28 58  1  0  0  0  0 

+ 28 59  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+101609673

+

+> <PUBCHEM_COMPOUND_CID>

+101609673

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+686

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16-,17-,20+,21?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MTHHNSCIBYQVSB-RXMVFFGASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+397.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+397.46264

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+397.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  58  2  318  4  521  7  69  29  6

+

+$$$$
+101609674

+  CDK     0422161907

+

+ 59 60  0  0  0  0  0  0  0  0999 V2000

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+    9.9253    0.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+   11.0082    2.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1945   -2.1323    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.1945   -1.1323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.2435   -0.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    4.6557   -1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 27 59  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+ 28 58  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+101609674

+

+> <PUBCHEM_COMPOUND_CID>

+101609674

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+682

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbIQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-(3-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO7/c1-12(2)10-17(23)28-16-7-9-21(26)8-6-15(18(16)21)11-27-19(24)20(25,13(3)4)14(5)22/h6,10,13-14,16,18,22,25H,7-9,11H2,1-5H3/t14-,16-,18-,20+,21?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MLQOGSMNSYRZHD-QYMFQLSCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+397.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+397.46264

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C=C(C)C)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+397.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  58  2  318  4  521  7  69  29  6

+

+$$$$
+101613210

+  CDK     0422161907

+

+ 44 45  0  0  0  0  0  0  0  0999 V2000

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+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+101613210

+

+> <PUBCHEM_COMPOUND_CID>

+101613210

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+453

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S,3S)-2-ethyl-2,3-dihydroxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2-ethyl-2,3-dihydroxybutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S,3S)-2-ethyl-2,3-dihydroxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S,3S)-2-ethyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2-ethyl-2,3-dihydroxy-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H23NO6/c1-3-14(19,9(2)16)13(18)21-8-10-4-6-15(20)7-5-11(17)12(10)15/h4,9,11-12,16-17,19H,3,5-8H2,1-2H3/t9-,11+,12+,14-,15?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BHPAZNYFNIYRGM-VQECKUQYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.4

+

+> <PUBCHEM_EXACT_MASS>

+301.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+301.33552

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@]([C@H](C)O)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O

+

+> <PUBCHEM_CACTVS_TPSA>

+105

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+301.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  39  2  616  4  518  6  68  22  5

+

+$$$$
+101613211

+  CDK     0422161907

+

+ 65 67  0  0  0  0  0  0  0  0999 V2000

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+ 32 60  1  0  0  0  0 

+ 32 61  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1  10   1

+M  END

+> <cdk:Title>

+101613211

+

+> <PUBCHEM_COMPOUND_CID>

+101613211

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+824

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO9/c1-12(2)21(27)10-17(24)31-14(5)22(28,13(3)4)20(26)30-11-15-6-8-23(29)9-7-16(18(15)23)32-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16-,18-,21+,22+,23?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WMWVZIISIACSEJ-LIRAICMOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+455.215532

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+455.49872

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)[O-])(C(C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1[C@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)[O-])(C(C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+137

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+455.215532

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  33  612  34  610  2  325  30  620  4  622  7  5

+

+$$$$
+101616166

+  CDK     0422161907

+

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+M  CHG  1   2  -1

+M  CHG  1  10   1

+M  END

+> <cdk:Title>

+101616166

+

+> <PUBCHEM_COMPOUND_CID>

+101616166

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+796

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H31NO9/c1-5-20(26)13(4)30-16(23)10-21(27,12(2)3)19(25)31-15-7-9-22(28)8-6-14(17(15)22)11-29-18(20)24/h6,12-13,15,17,26-27H,5,7-11H2,1-4H3/t13-,15+,17+,20-,21-,22?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YWRKYGHOZSSOIG-IFTGPLBLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+441.199882

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H31NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+441.47214

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1(C(OC(=O)CC(C(=O)OC2CC[N+]3(C2C(=CC3)COC1=O)[O-])(C(C)C)O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@@]1([C@@H](OC(=O)C[C@@](C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC1=O)[O-])(C(C)C)O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+137

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+441.199882

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  32  612  33  610  2  325  30  520  4  623  7  5

+

+$$$$
+101635998

+  CDK     0422161907

+

+ 44 46  0  0  0  0  0  0  0  0999 V2000

+    5.5220    1.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239    0.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8668   -2.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662    0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1835   -2.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8651    3.6048    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6559    2.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.5220    2.1330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.2590    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8539    3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7899    2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3695    2.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7748    1.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7899    1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6310   -1.0741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.1310   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9970    0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6310   -1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239   -0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6028   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1430   -2.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3788   -3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2309    3.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2989    1.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6244    2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7955    3.1108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4435    3.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7251    4.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8148    2.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8583    3.1133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9946    1.3381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0020    0.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4005    1.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0233    0.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5694   -0.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0941   -1.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7914   -1.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4566   -1.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2053   -1.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7490   -0.7074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7762   -3.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5249   -4.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9813   -3.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 18  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 20  1  0  0  0  0 

+ 16  3  1  1  0  0  0 

+  3 22  1  0  0  0  0 

+  4 18  2  0  0  0  0 

+  5 20  2  0  0  0  0 

+  6 22  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 24  1  6  0  0  0 

+  9 10  1  0  0  0  0 

+  9 25  1  6  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 23  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101635998

+

+> <PUBCHEM_COMPOUND_CID>

+101635998

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+571

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADHzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAAgCBBYAoQAHEAAH4ACYIAPYZggKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H21NO6/c1-10(18)23-16(2)7-13(19)21-9-11-3-5-17-6-4-12(15(11)17)22-14(20)8-16/h3,12,15H,4-9H2,1-2H3/t12-,15-,16+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BNGPHQUXXYPQBM-WQVCFCJDSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+323.136887

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H21NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+323.34104

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=O)OC1(CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=O)O[C@]1(CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1)C

+

+> <PUBCHEM_CACTVS_TPSA>

+82.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+323.136887

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+8

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  3  58  24  69  25  6

+

+$$$$
+101648301

+  CDK     0422161907

+

+ 82 83  0  0  0  0  0  0  0  0999 V2000

+    2.9782   -0.5248    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0

+    8.0063    2.4529    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0

+   11.0086    1.9884    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563   -0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4518   -0.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5347    1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0301    1.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0946    1.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2164   -2.9928    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.2164   -1.9928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.2653   -1.6838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.6775   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653   -3.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1626   -1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1626   -3.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7462   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4732   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 33 74  1  0  0  0  0 

+ 33 81  1  0  0  0  0 

+ 33 82  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101648301

+

+> <PUBCHEM_COMPOUND_CID>

+101648301

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+723

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+12

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAGEAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(7R,8R)-7-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C24H49NO5Si3/c1-18(2)24(30-33(10,11)12,19(3)28-31(4,5)6)23(26)27-17-20-13-15-25-16-14-21(22(20)25)29-32(7,8)9/h13,18-19,21-22H,14-17H2,1-12H3/t19-,21+,22+,24+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BNOZTCHGOQKVFR-IEEQIXEPSA-N

+

+> <PUBCHEM_EXACT_MASS>

+515.291853

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C24H49NO5Si3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+515.90606

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+57.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+515.291853

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  34  611  4  518  6  520  7  5

+

+$$$$
+101664189

+  CDK     0422161907

+

+ 65 67  0  0  0  0  0  0  0  0999 V2000

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+ 32 64  1  0  0  0  0 

+ 32 65  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1  10   1

+M  END

+> <cdk:Title>

+101664189

+

+> <PUBCHEM_COMPOUND_CID>

+101664189

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+813

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDBBYAoQAHUAAH4ACbIAPbSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO9/c1-5-13(3)22(28)11-17(24)31-14(4)21(27,6-2)19(25)30-12-15-7-9-23(29)10-8-16(18(15)23)32-20(22)26/h7,13-14,16,18,27-28H,5-6,8-12H2,1-4H3/t13?,14-,16-,18-,21+,22+,23?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XHLFIUZOZKSPNL-NXZOITESSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.3

+

+> <PUBCHEM_EXACT_MASS>

+455.215532

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+455.49872

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C1(CC(=O)OC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CC)O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)[C@]1(CC(=O)O[C@@H]([C@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CC)O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+137

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+455.215532

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  33  612  34  610  2  321  26  327  31  619  4  623  7  5

+

+$$$$
+101674026

+  CDK     0422161907

+

+ 62 63  0  0  0  0  0  0  0  0999 V2000

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+M  END

+> <cdk:Title>

+101674026

+

+> <PUBCHEM_COMPOUND_CID>

+101674026

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+673

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+4

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H33NO8/c1-12(22)20(27,19(4,5)26)17(24)28-11-13-6-8-21-9-7-14(16(13)21)29-15(23)10-18(2,3)25/h6,12,14,16,22,25-27H,7-11H2,1-5H3/t12-,14+,16+,20+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MOXWDXAGEVGLLJ-WMHAJJRKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.4

+

+> <PUBCHEM_EXACT_MASS>

+415.220617

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H33NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+415.47792

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+137

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+415.220617

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  510  30  618  3  522  5  5

+

+$$$$
+101674027

+  CDK     0422161907

+

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+ 32 65  1  0  0  0  0 

+ 32 66  1  0  0  0  0 

+ 32 67  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101674027

+

+> <PUBCHEM_COMPOUND_CID>

+101674027

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+775

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+10

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+12

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoic acid [(7R,8R)-7-(3-hydroxy-3-methyl-1-oxobutoxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-(3-methyl-3-oxidanyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-[(1S)-1-acetoxyethyl]-2,3-dihydroxy-3-methyl-butyric acid [(7R,8R)-7-(3-hydroxy-3-methyl-butanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H35NO9/c1-13(31-14(2)24)22(29,21(5,6)28)19(26)30-12-15-7-9-23-10-8-16(18(15)23)32-17(25)11-20(3,4)27/h7,13,16,18,27-29H,8-12H2,1-6H3/t13-,16+,18+,22+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RWSVCNGLTCIUJD-RONDGGJASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.8

+

+> <PUBCHEM_EXACT_MASS>

+457.231182

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H35NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+457.5146

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+143

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+457.231182

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  511  33  619  3  523  5  6

+

+$$$$
+101696510

+  CDK     0422161907

+

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+ 30 60  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1  10   1

+M  END

+> <cdk:Title>

+101696510

+

+> <PUBCHEM_COMPOUND_CID>

+101696510

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+747

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+4

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDFBYAoQAHUAAH4ACbMQPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(7R,8R)-7-[(E)-4-hydroxy-3-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(E)-4-hydroxy-3-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(E)-3-methyl-4-oxidanyl-but-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(1-hydroxyethyl)-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(7R,8R)-7-[(E)-4-hydroxy-3-methyl-but-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO9/c1-12(10-22)9-16(24)30-15-6-8-21(28)7-5-14(17(15)21)11-29-18(25)20(27,13(2)23)19(3,4)26/h5,9,13,15,17,22-23,26-27H,6-8,10-11H2,1-4H3/b12-9+/t13?,15-,17-,20+,21?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XOEGNRMVSZGBEK-CVYGTLBISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.6

+

+> <PUBCHEM_EXACT_MASS>

+429.199882

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+429.46144

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C=C(C)CO)[O-])(C(C)(C)O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)/C=C(\C)/CO)[O-])(C(C)(C)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+152

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+429.199882

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  511  31  610  2  320  4  623  8  3

+

+$$$$
+101705400

+  CDK     0422161907

+

+ 37 38  0  0  0  0  0  0  0  0999 V2000

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+    6.3491    0.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4511   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1608   -0.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9188    0.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1467    2.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8830    2.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8371    3.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9615    3.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    0.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  7  1  1  6  0  0  0 

+  1 30  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  2 14  1  0  0  0  0 

+  3 14  2  0  0  0  0 

+  4 16  1  0  0  0  0 

+  4 37  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  8  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 19  1  1  0  0  0 

+  7  9  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+ 10 12  2  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  2  0  0  0  0 

+ 16 31  1  0  0  0  0 

+ 16 32  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 33  1  0  0  0  0 

+ 18 34  1  0  0  0  0 

+ 18 35  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101705400

+

+> <PUBCHEM_COMPOUND_CID>

+101705400

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+389

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAGUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-(hydroxymethyl)-2-butenoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylolbut-2-enoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H19NO4/c1-2-9(7-15)13(17)18-8-10-3-5-14-6-4-11(16)12(10)14/h2-3,11-12,15-16H,4-8H2,1H3/b9-2-/t11-,12-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+OSEKQYAXMHZCIR-YHILQYHNSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.8

+

+> <PUBCHEM_EXACT_MASS>

+253.131408

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H19NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+253.29426

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(CO)C(=O)OCC1=CCN2C1C(CC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/CO)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+70

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+253.131408

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+18

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  66  19  5

+

+$$$$
+101705715

+  CDK     0422161907

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

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+    5.9402   -1.3606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    2.0000    0.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6063    0.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  8  1  1  1  0  0  0 

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+  7 25  1  6  0  0  0 

+  8  9  1  0  0  0  0 

+  8 26  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 27  1  0  0  0  0 

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+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 19  2  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 23  2  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101705715

+

+> <PUBCHEM_COMPOUND_CID>

+101705715

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+590

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADDzhgAYCCAMABgCIAiDSCACAAAAgAAAACAEIAEgCFAYAoQAHUAAH4ACYMYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-(hydroxymethyl)-2-butenoic acid [(7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylolbut-2-enoic acid [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4+,13-5+/t15-,16-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GOENJWUGVSLZDQ-OENGBDBQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+335.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+335.3948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/CO

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+335.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  57  25  6

+

+$$$$
+101779180

+  CDK     0422161907

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

+    4.5981    0.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9412    2.7499    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    3.7320    1.7781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+ 19 44  1  0  0  0  0 

+ 20 45  1  0  0  0  0 

+ 20 46  1  0  0  0  0 

+ 20 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101779180

+

+> <PUBCHEM_COMPOUND_CID>

+101779180

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+415

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6MAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADTzhgAYCAAMABACAAiBCAACAAAAgAAAACAAIAAgCBAIAoQAHEAAGwACYIAPQYAgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H27NO2/c1-4-14-11-20-16-6-8-18-7-5-15(17(16)18)10-19-9-12(2)13(14)3/h4-5,12-13,16-17H,6-11H2,1-3H3/b14-4+/t12-,13+,16-,17-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HCFYGEUUFZVRQS-HYOUPIDZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.4

+

+> <PUBCHEM_EXACT_MASS>

+277.204179

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H27NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+277.40178

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1COC2CCN3C2C(=CC3)COCC(C1C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H]1C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+21.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+277.204179

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  17  513  18  64  21  65  22  6

+

+$$$$
+101915797

+  CDK     0422161907

+

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+ 32 67  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101915797

+

+> <PUBCHEM_COMPOUND_CID>

+101915797

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+802

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+12

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetyloxy-2-[(1S)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H35NO8/c1-8-14(2)20(26)31-18-10-12-24-11-9-17(19(18)24)13-30-21(27)23(28,15(3)29-7)22(5,6)32-16(4)25/h8-9,15,18-19,28H,10-13H2,1-7H3/b14-8-/t15-,18-,19+,23-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XGLOPSNBSMBXSE-YELXYMKISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+453.236267

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H35NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+453.5259

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)OC(=O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)OC(=O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+112

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+453.236267

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  610  33  618  3  620  5  6

+

+$$$$
+101915798

+  CDK     0422161907

+

+ 55 56  0  0  0  0  0  0  0  0999 V2000

+    3.6473   -0.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1427   -0.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6381   -0.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3889    1.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5364    2.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7856    1.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9074   -2.9913    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.9074   -1.9913    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.9563   -1.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.3685   -2.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563   -3.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536   -3.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4372   -2.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1642   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4319    0.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    9.4104    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2257    1.6055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    7.4534    0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6691   -0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7211    1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6166   -0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2752    1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3601    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8685    3.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9082   -1.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3439   -1.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9078   -2.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9078   -2.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4194   -3.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2085   -3.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6025   -3.8629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3910   -3.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0572   -2.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1437   -0.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5504   -0.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8448    1.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0100   -0.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7445   -0.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.2233   -0.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3104    1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.9137    2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.1318    1.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4678    2.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6858    2.1087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0826    1.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1767   -0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.8030    0.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9498    0.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1685    1.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7705    0.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3300    3.7143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4544    3.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4070    2.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+ 10  1  1  6  0  0  0 

+  1 21  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  2 20  1  0  0  0  0 

+ 17  3  1  6  0  0  0 

+  3 48  1  0  0  0  0 

+  4 18  1  0  0  0  0 

+  4 49  1  0  0  0  0 

+ 19  5  1  6  0  0  0 

+  5 26  1  0  0  0  0 

+  6 20  2  0  0  0  0 

+  7 21  2  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 15  2  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 23  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 39  1  0  0  0  0 

+ 23 40  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 26 55  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101915798

+

+> <PUBCHEM_COMPOUND_CID>

+101915798

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+588

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S)-7-acetoxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO7/c1-11(24-5)18(23,17(3,4)22)16(21)25-10-13-6-8-19-9-7-14(15(13)19)26-12(2)20/h6,11,14-15,22-23H,7-10H2,1-5H3/t11-,14-,15?,18-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CPLWZJLNDZMNAX-JQIOZSMHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.7

+

+> <PUBCHEM_EXACT_MASS>

+371.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+371.42536

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)(C(C)(C)O)O)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@](C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)(C)O)O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+106

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+371.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  617  3  619  5  69  13  3

+

+$$$$
+101915799

+  CDK     0422161907

+

+ 68 69  0  0  0  0  0  0  0  0999 V2000

+    4.9344   -0.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1945   -3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4299   -0.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+   11.6761    1.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -0.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.8235    2.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0727    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   12.0333   -0.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1945   -2.6458    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.1945   -1.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.2435   -1.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+ 33 67  1  0  0  0  0 

+ 33 68  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1  10   1

+M  END

+> <cdk:Title>

+101915799

+

+> <PUBCHEM_COMPOUND_CID>

+101915799

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+849

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+12

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAEgDBBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-3-acetyloxy-2-[(1S)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H35NO9/c1-8-14(2)20(26)32-18-10-12-24(29)11-9-17(19(18)24)13-31-21(27)23(28,15(3)30-7)22(5,6)33-16(4)25/h8-9,15,18-19,28H,10-13H2,1-7H3/b14-8-/t15-,18-,19+,23-,24?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RNBFPTRMAOPUSS-NVIHOTDISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+469.231182

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H35NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+469.5253

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)OC(=O)C)O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)OC(=O)C)O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+126

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+469.231182

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  611  34  610  2  320  4  623  7  6

+

+$$$$
+101949642

+  CDK     0422161907

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

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+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101949642

+

+> <PUBCHEM_COMPOUND_CID>

+101949642

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+639

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADX/hgEYCCAMABgCIAiDSCAKAAAAgAAAACAFIAwgDBBIBoQAHUAAGwACbIAPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H26ClNO6/c1-10-11(2)18(24,9-19)16(22)26-13-5-7-20-6-4-12(14(13)20)8-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PQVSFJDPIWTHNX-YLFNNMARSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+387.144865

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H26ClNO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+387.85514

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(CCl)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1[C@H]([C@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)(CCl)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+387.144865

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  515  22  516  23  517  4  619  5  69  27  5

+

+$$$$
+102004942

+  CDK     0422161907

+

+ 54 56  0  0  0  0  0  0  0  0999 V2000

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+ 27 52  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+102004942

+

+> <PUBCHEM_COMPOUND_CID>

+102004942

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+717

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADVzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYP4bBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24H,6-11H2,1-3H3/b13-4-/t12-,15-,18-,19?,20?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SORBEBSFUNUXGW-XDIYXNJNSA-N

+

+> <PUBCHEM_EXACT_MASS>

+381.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+381.42018

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)[O-])C)(CO)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)[O-])C)(CO)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+116

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+381.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  30  59  2  320  25  519  5  68  15  3

+

+$$$$
+102064908

+  CDK     0422161907

+

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+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+102064908

+

+> <PUBCHEM_COMPOUND_CID>

+102064908

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+575

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-[(1S)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)25-12(4)19)16(21)24-9-13-5-7-18(23)8-6-14(20)15(13)18/h5,10-11,14-15,20,22H,6-9H2,1-4H3/t11-,14+,15+,17+,18?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PDTXPVYQALLBPN-KQKJURRQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+357.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+357.39878

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+357.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  310  2  617  4  520  5  69  26  5

+

+$$$$
+102090418

+  CDK     0422161907

+

+ 42 44  0  0  0  0  0  0  0  0999 V2000

+    5.5220    0.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239   -0.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0035   -2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662   -0.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8651    2.7734    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6559    1.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.5220    1.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.2590    1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8539    2.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7899    1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3695    1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7748    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7899    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6310   -1.9056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.6310   -1.9056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.1310   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9970   -0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239   -1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1310   -2.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8707   -2.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2309    2.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2989    0.9568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6244    1.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7955    2.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4435    3.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7251    3.4829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8148    1.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8583    2.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9946    0.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0020   -0.2811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4005    0.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2510   -1.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0233   -0.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5694   -1.4780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5940   -3.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4410   -3.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6679   -2.4616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2688   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0193   -3.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4726   -2.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3909   -2.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

+  1 18  1  0  0  0  0 

+  2 14  1  0  0  0  0 

+  2 19  1  0  0  0  0 

+ 16  3  1  1  0  0  0 

+  3 42  1  0  0  0  0 

+  4 18  2  0  0  0  0 

+  5 19  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 12  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 22  1  6  0  0  0 

+  8  9  1  0  0  0  0 

+  8 23  1  6  0  0  0 

+  9 10  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 13  2  0  0  0  0 

+ 11 14  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 20  1  6  0  0  0 

+ 15 33  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 20 36  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102090418

+

+> <PUBCHEM_COMPOUND_CID>

+102090418

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+502

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBIAoQAHUAAGwACbIAPaZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H21NO5/c1-9-7-12(17)21-11-4-6-16-5-3-10(13(11)16)8-20-14(18)15(9,2)19/h3,9,11,13,19H,4-8H2,1-2H3/t9-,11+,13+,15+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GCZHGOLJMYRJHB-AGNJHWRGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+295.141973

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H21NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+295.33094

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+295.141973

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  20  616  3  57  22  68  23  6

+

+$$$$
+102092537

+  CDK     0422161907

+

+ 50 53  0  0  0  0  0  0  0  0999 V2000

+    6.3948   -0.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3352    2.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9702   -0.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8229   -1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2218   -2.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0906    2.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8027    1.6598    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.7507   -0.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    6.2406    0.1977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.4068   -0.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.3345    0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6117    1.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.4207    1.6598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.1117    2.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8302    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1117    2.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3021    0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7524   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1558   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0694   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8172   -1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3080    0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1953   -0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4255    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6244    1.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8087    0.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2994    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6834    0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7182    2.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0469    3.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2599    0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3450    1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1765    3.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5053    2.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6889    1.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4340    0.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7882    0.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1334   -0.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7166   -0.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9060   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7233   -0.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4056    0.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6051   -2.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4802   -2.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5338   -1.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.9436   -0.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6170   -0.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8298   -1.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4358   -1.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 10  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  2 25  1  0  0  0  0 

+  8  3  1  1  0  0  0 

+  3 50  1  0  0  0  0 

+  4 22  1  0  0  0  0 

+  4 24  1  0  0  0  0 

+  5 22  2  0  0  0  0 

+  6 25  2  0  0  0  0 

+  7 12  1  0  0  0  0 

+  7 16  1  0  0  0  0 

+  7 18  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 19  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 15  1  0  0  0  0 

+  9 20  1  6  0  0  0 

+ 10 21  1  6  0  0  0 

+ 10 22  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 17  1  0  0  0  0 

+ 12 28  1  6  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 29  1  6  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 15 25  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 23  2  0  0  0  0 

+ 17 24  1  0  0  0  0 

+ 18 23  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102092537

+

+> <PUBCHEM_COMPOUND_CID>

+102092537

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+662

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQQHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-16-8-13(20)24-12-5-7-19-6-4-11(14(12)19)9-23-15(21)18(3,25-16)17(2,22)10-16/h4,12,14,22H,5-10H2,1-3H3/t12-,14-,16-,17+,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GWTBIOYPNDRFRJ-FOJZWHKLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC12CC(=O)OC3CCN4C3C(=CC4)COC(=O)C(O1)(C(C2)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@]12CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@](O1)([C@@](C2)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+85.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  21  612  28  613  29  68  3  59  20  6

+

+$$$$
+102115589

+  CDK     0422161907

+

+ 69 72  0  0  0  0  0  0  0  0999 V2000

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+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+102115589

+

+> <PUBCHEM_COMPOUND_CID>

+102115589

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+744

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB7OAAAAAAAAAAAAAAAAAAAAWLFiAAAAAAAAAAWIAABgAAAHgAACAAADXzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bJgLNvbA8ZGGUAhn4AHb+Afw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S)-7-hydroxy-4-[[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(7S)-7-hydroxy-4-[[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S)-7-hydroxy-4-[[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S)-7-oxidanyl-4-[[(7S)-7-oxidanyl-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(7S)-7-hydroxy-4-[[(7S)-7-hydroxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C24H37N2O6/c1-15(2)24(30,16(3)31-4)23(29)32-14-18-7-11-26(12-8-20(28)22(18)26)13-17-5-9-25-10-6-19(27)21(17)25/h5,7,9,15-16,19-20,22,27-28,30H,6,8,10-14H2,1-4H3/q+1/t16?,19-,20-,22?,24?,26?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SRKOVSFFLQJSGJ-QBCAPSLVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+449.265162

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C24H37N2O6+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+449.56038

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)CC3=C4C(CCN4C=C3)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1[C@H](CC2)O)CC3=C4[C@H](CCN4C=C3)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+101

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+449.265162

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  517  19  817  20  820  24  828  31  321  3  626  4  37  14  38  19  88  24  89  15  3

+

+$$$$
+102115628

+  CDK     0422161907

+

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+ 28 57  1  0  0  0  0 

+ 28 58  1  0  0  0  0 

+ 28 59  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+102115628

+

+> <PUBCHEM_COMPOUND_CID>

+102115628

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+659

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCACAAAAgAAAgCAEIAEgCFBYAoQAGUAAH4ACYIYPYZAgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methyl-1-oxobut-2-enoxy]pentanoic acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxypentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-oxidanyl-pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-valeric acid [(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO7/c1-5-12(2)19(24)27-10-13(3)18(23)14(4)20(25)28-11-15-6-8-21(26)9-7-16(22)17(15)21/h5-6,13-14,16-18,22-23H,7-11H2,1-4H3/b12-5+/t13?,14-,16-,17-,18+,21?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BIKQEQZZNGCJDA-KSIKZPOJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+397.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+397.46264

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC(C)C(C(C)C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OCC(C)[C@@H]([C@@H](C)C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+397.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  317  21  610  2  620  23  319  4  69  29  5

+

+$$$$
+102122201

+  CDK     0422161907

+

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+ 25 53  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102122201

+

+> <PUBCHEM_COMPOUND_CID>

+102122201

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+546

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQQGUAAH4ACaIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-acetoxy-2-isopropyl-3-methoxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-acetyloxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetyloxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetyloxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3R)-2-acetoxy-2-isopropyl-3-methoxy-butyric acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO6/c1-11(2)18(12(3)23-5,25-13(4)20)17(22)24-10-14-6-8-19-9-7-15(21)16(14)19/h6,11-12,15-16,21H,7-10H2,1-5H3/t12-,15+,16-,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UEMPPXSRXKNHHB-UOUZQGKXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+355.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+355.42596

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)OC(=O)C)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+85.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+355.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  516  3  618  4  58  26  5

+

+$$$$
+102144111

+  CDK     0422161907

+

+ 53 55  0  0  0  0  0  0  0  0999 V2000

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+ 22 25  2  0  0  0  0 

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+ 23 44  1  0  0  0  0 

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+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 26 48  1  0  0  0  0 

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+ 26 50  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 28 51  1  0  0  0  0 

+ 28 52  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+102144111

+

+> <PUBCHEM_COMPOUND_CID>

+102144111

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+798

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAEAAAADHzhgAYCCAMQBACIAiDSCAKAAAAgAAAgCAFIAEgDBBIAoQQHEAAGwACaIYPYbBxMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H25NO7/c1-5-14-10-12(2)20(4,28-13(3)22)19(24)26-11-15-6-8-21(25)9-7-16(17(15)21)27-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5+/t16-,17-,20-,21?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VUEKZTPMPCTKDK-NWJHJTGTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+391.163102

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H25NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+391.415

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+97

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+391.163102

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  30  58  2  319  5  69  29  5

+

+$$$$
+102207572

+  CDK     0422161907

+

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+ 31 64  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102207572

+

+> <PUBCHEM_COMPOUND_CID>

+102207572

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+786

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBYAoQAHUAAH4ACbIYPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetyloxy-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-3-acetyloxy-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-3-acetoxy-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO8/c1-7-13(2)19(26)30-17-9-11-23-10-8-16(18(17)23)12-29-20(27)22(28,14(3)24)21(5,6)31-15(4)25/h7-8,14,17-18,24,28H,9-12H2,1-6H3/b13-7-/t14-,17+,18+,22-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DWAASBISGDIOEI-LETYWTNCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+439.220617

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+439.49932

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)OC(=O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)OC(=O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+123

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+439.220617

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  510  32  618  3  621  5  5

+

+$$$$
+102228697

+  CDK     0422161907

+

+ 69 70  0  0  0  0  0  0  0  0999 V2000

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+    4.6453    1.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+M  CHG  1   2  -1

+M  CHG  1  10   1

+M  END

+> <cdk:Title>

+102228697

+

+> <PUBCHEM_COMPOUND_CID>

+102228697

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+754

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+4

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxy]-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-[2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-[2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoyl]oxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [7-[2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H37NO9/c1-12(2)21(28,14(5)24)19(26)31-11-16-7-9-23(30)10-8-17(18(16)23)32-20(27)22(29,13(3)4)15(6)25/h7,12-15,17-18,24-25,28-29H,8-11H2,1-6H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JOXYCJBGFZZTJW-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+459.246832

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H37NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+459.53048

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O

+

+> <PUBCHEM_CACTVS_TPSA>

+152

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+459.246832

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+32

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+7

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  311  16  310  2  320  4  322  6  323  7  328  9  3

+

+$$$$
+102228698

+  CDK     0422161907

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

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+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+102228698

+

+> <PUBCHEM_COMPOUND_CID>

+102228698

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+575

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R,8S)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid [(7R,8S)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R,8S)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R,8S)-7-acetyloxy-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butyric acid [(7R,8S)-7-acetoxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15+,17+,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LQRKAEIDKZNCJO-KYIFEEORSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+357.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+357.39878

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)OC(=O)C)[O-])O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+357.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  58  2  317  4  521  7  69  26  5

+

+$$$$
+102228699

+  CDK     0422161907

+

+ 48 49  0  0  0  0  0  0  0  0999 V2000

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+M  CHG  1   1  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+102228699

+

+> <PUBCHEM_COMPOUND_CID>

+102228699

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+524

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+4

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgDFBYAoQAGUAAH4ACbIAPaQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3,4-trihydroxy-2,3-dimethyl-pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3,4-trihydroxy-2,3-dimethylpentanoic acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3,4-trihydroxy-2,3-dimethylpentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(4-oxidanidyl-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dimethyl-2,3,4-tris(oxidanyl)pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3,4-trihydroxy-2,3-dimethyl-valeric acid (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO7/c1-9(17)14(2,20)15(3,21)13(19)23-8-10-4-6-16(22)7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SQELQFHEBQYPIY-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-2.4

+

+> <PUBCHEM_EXACT_MASS>

+331.163102

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+331.3615

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+125

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+331.163102

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  310  2  317  4  318  5  320  6  39  14  3

+

+$$$$
+102445396

+  CDK     0422161907

+

+ 53 55  0  0  0  0  0  0  0  0999 V2000

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+    7.6252   -3.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+ 23  1  1  6  0  0  0 

+  2 11  1  0  0  0  0 

+  2 22  1  0  0  0  0 

+  3 20  1  0  0  0  0 

+  3 25  1  0  0  0  0 

+ 17  4  1  1  0  0  0 

+  4 48  1  0  0  0  0 

+ 21  5  1  6  0  0  0 

+  5 52  1  0  0  0  0 

+  6 22  2  0  0  0  0 

+  7 26  1  0  0  0  0 

+  7 53  1  0  0  0  0 

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+  9 10  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 15  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 14  1  0  0  0  0 

+ 10 28  1  1  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 29  1  1  0  0  0 

+ 12 13  1  0  0  0  0 

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+ 12 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

+ 14 20  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 17 23  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 24  1  1  0  0  0 

+ 18 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 21 26  1  0  0  0  0 

+ 23 27  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 26 46  1  0  0  0  0 

+ 26 47  1  0  0  0  0 

+ 27 49  1  0  0  0  0 

+ 27 50  1  0  0  0  0 

+ 27 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102445396

+

+> <PUBCHEM_COMPOUND_CID>

+102445396

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+656

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADX/hgEYCCAMABgCIAiDSCAKAAAAgAAAACAFIAwgDFBYBoQAHUAAH4ACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H26ClNO7/c1-10-7-17(24,11(2)19)16(23)27-13-4-6-20-5-3-12(14(13)20)8-26-15(22)18(10,25)9-21/h3,10-11,13-14,21,24-25H,4-9H2,1-2H3/t10-,11-,13-,14-,17+,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CGCFGXYYCACKOW-MCCFIOHQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+403.13978

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H26ClNO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+403.85454

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(CO)O)(C(C)Cl)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(CO)O)([C@@H](C)Cl)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+403.13978

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+23  1  610  28  511  29  518  24  517  4  521  5  6

+

+$$$$
+102478913

+  CDK     0422161907

+

+ 38 40  0  0  0  0  0  0  0  0999 V2000

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+    8.4105   -0.2130    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.6015    0.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.9105    1.3258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    8.6645    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4173    1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2195    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1009   -1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7988   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1068   -1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8472    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1536   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4116   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6212   -1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4600   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2504    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.0366    1.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.8566    0.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1205    0.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6442    0.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  6  1  0  0  0  0 

+  1  9  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  2 14  1  0  0  0  0 

+  3 14  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  7  1  0  0  0  0 

+  4  9  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  5 19  1  1  0  0  0 

+  6  8  1  0  0  0  0 

+  6 20  1  6  0  0  0 

+  7  8  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  7 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 12  2  0  0  0  0 

+ 11 13  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  2  0  0  0  0 

+ 16 32  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+M  CHG  1   4   1

+M  END

+> <cdk:Title>

+102478913

+

+> <PUBCHEM_COMPOUND_CID>

+102478913

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+440

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLEAAAsAAAAAAAQIAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAPEAAGwACYIYPQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H20NO3/c1-3-10(2)14(16)17-8-11-4-6-15-7-5-12(13(11)15)18-9-15/h3-4,12-13H,5-9H2,1-2H3/q+1/b10-3-/t12-,13+,15?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LCJIMXGKKRDCFW-OUUXUBCUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+250.144319

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H20NO3+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+250.3135

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC1=CC[N+]23C1C(CC2)OC3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)OCC1=CC[N+]23[C@H]1[C@H](CC2)OC3

+

+> <PUBCHEM_CACTVS_TPSA>

+35.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+250.144319

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+18

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+4  10  35  19  56  20  6

+

+$$$$
+102588230

+  CDK     0422161907

+

+ 59 61  0  0  0  0  0  0  0  0999 V2000

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+    5.5254   -1.4778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.5743   -1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.9865   -1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743   -2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4716   -1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9782    0.9413    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    6.4716   -2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9292    1.2503    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    7.0552   -1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7823   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 28 55  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102588230

+

+> <PUBCHEM_COMPOUND_CID>

+102588230

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+678

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDFBYAoQQHUAAH4ACbIAPQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8R)-7-[[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2,3-dimethyloxirane-2-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dimethyl-2-oxiranecarboxylic acid [(1R,8R)-7-[[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-1-oxobutoxy]methyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8R)-7-[[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2,3-dimethyloxirane-2-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8R)-7-[[(2S)-3-methyl-2-oxidanyl-2-[(1R)-1-oxidanylethyl]butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2,3-dimethyloxirane-2-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dimethyloxirane-2-carboxylic acid [(1R,8R)-7-[[(2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO7/c1-11(2)20(25,12(3)22)18(24)26-10-14-6-8-21-9-7-15(16(14)21)27-17(23)19(5)13(4)28-19/h6,11-13,15-16,22,25H,7-10H2,1-5H3/t12-,13?,15-,16-,19?,20+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BWOZGTYKNKJGQD-BCPHVNJUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+397.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+397.46264

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(O1)(C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C)C)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(O1)(C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+109

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+397.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  514  20  316  21  322  5  525  6  69  29  6

+

+$$$$
+118701696

+  CDK     0422161907

+

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+ 31 60  1  0  0  0  0 

+M  END

+> <cdk:Title>

+118701696

+

+> <PUBCHEM_COMPOUND_CID>

+118701696

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+778

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgDBBYAoQAHUAAH4ACbIAPbQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16?,18?,21+,22+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MPPSDVYCCOJJIB-MQKODOIVSA-N

+

+> <PUBCHEM_EXACT_MASS>

+439.220617

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H33NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+439.49932

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1[C@](C(=O)OCC2=CCN3C2C(CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+123

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+439.220617

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+15255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  14  311  12  323  29  618  4  620  5  5

+

+$$$$
+5380224

+  CDK     0423162051

+

+ 48 49  0  0  0  0  0  0  0  0999 V2000

+    5.5525    0.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0574   -0.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9782   -2.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9126   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7907    2.4826    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.7907    1.4826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    8.7369    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.7369    2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3205    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8396    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8396    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2519    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5306    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653   -1.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.4732   -2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.2435   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7301   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4243   -2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6180   -0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7918    0.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4859    0.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2743    0.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2743    3.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4859    3.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7814    1.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7814    2.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0918    3.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3027    3.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6319    1.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5523   -0.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1446    0.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8836   -1.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7020   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2327   -3.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3152   -2.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0139   -2.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6159   -1.8419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2693   -3.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1449   -3.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0788   -0.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2032   -0.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1573   -1.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4678    0.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8711   -1.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -2.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -3.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 13  1  0  0  0  0 

+  1 17  1  0  0  0  0 

+ 14  2  1  6  0  0  0 

+  2 45  1  0  0  0  0 

+ 16  3  1  6  0  0  0 

+  3 21  1  0  0  0  0 

+  4 17  2  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  8  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 22  1  6  0  0  0 

+  7  9  1  0  0  0  0 

+  7 23  1  0  0  0  0 

+  7 24  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 25  1  0  0  0  0 

+  8 26  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+  9 28  1  0  0  0  0 

+ 10 12  2  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 15 19  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 21 47  1  0  0  0  0 

+ 21 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5380224

+

+> <PUBCHEM_COMPOUND_CID>

+5380224

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+421

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgBBBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R,3R)-2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO4/c1-11(2)16(19,12(3)20-4)15(18)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3/t12-,14+,16-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AORFDVNAPHMKAU-IVMMDQJWSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+297.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+297.38988

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1CCC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+59

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+297.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  2  6

+16  3  6

+6  22  6

+

+$$$$
+442706

+  CDK     0423162051

+

+ 45 46  0  0  0  0  0  0  0  0999 V2000

+    5.1808    0.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6857   -0.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6064   -2.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5409   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4190    2.4826    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.4190    1.4826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    8.3652    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3652    2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9488    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4680    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4680    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8802    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1589    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8936   -1.1444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.1015   -2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9155   -1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.8718   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3584   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0526   -2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2463   -0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4201    0.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1142    0.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9026    0.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9026    3.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.4097    1.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.2602    1.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.5119   -1.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3090   -1.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9435   -2.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8976   -3.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7732   -3.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8610   -3.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6422   -2.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2442   -1.8419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7071   -0.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8315   -0.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7856   -1.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0960    0.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 13  1  0  0  0  0 

+  1 17  1  0  0  0  0 

+ 14  2  1  1  0  0  0 

+  2 44  1  0  0  0  0 

+ 16  3  1  1  0  0  0 

+  3 45  1  0  0  0  0 

+  4 17  2  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  8  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 21  1  6  0  0  0 

+  7  9  1  0  0  0  0 

+  7 22  1  0  0  0  0 

+  7 23  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  8 25  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 12  2  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 15 19  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 18 35  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+M  END

+> <cdk:Title>

+442706

+

+> <PUBCHEM_COMPOUND_CID>

+442706

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+407

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgBFBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DRVWTOSBCBKXOR-WHOFXGATSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+283.178358

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+283.3633

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+70

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+283.178358

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  2  5

+16  3  5

+6  21  6

+

+$$$$
+32319

+  CDK     0423162051

+

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+M  CHG  1   1  -1

+M  CHG  1   6   1

+M  END

+> <cdk:Title>

+32319

+

+> <PUBCHEM_COMPOUND_CID>

+32319

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+449

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgBFBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(4R)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(4R)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(4R)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(4R)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(4R)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13?,15?,16+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZKRKVSLSTMOPAL-SXSDBLRQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+299.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+299.3627

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1CCC2)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H](C(C(C)C)(C(=O)OCC1=CC[N@+]2(C1CCC2)[O-])O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+84.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+299.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  5

+15  16  3

+18  4  5

+7  22  3

+

+$$$$
+158633

+  CDK     0423162051

+

+ 48 49  0  0  0  0  0  0  0  0999 V2000

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+ 20 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 21 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+158633

+

+> <PUBCHEM_COMPOUND_CID>

+158633

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+423

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgBFBYAoQAGUAAHoACLIAOYQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoic acid 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-valeric acid 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,18,20H,4-6,8-10H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WNDKUMUAOQFAGL-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+297.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+297.38988

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+70

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+297.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  17  3

+15  34  3

+16  35  3

+6  22  3

+

+$$$$
+190040

+  CDK     0423162051

+

+ 55 56  0  0  0  0  0  0  0  0999 V2000

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+  1 15  1  0  0  0  0 

+  1 19  1  0  0  0  0 

+ 16  2  1  1  0  0  0 

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+ 18  3  1  6  0  0  0 

+  3 24  1  0  0  0  0 

+  4 19  2  0  0  0  0 

+  5 23  2  0  0  0  0 

+  6 24  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 27  1  6  0  0  0 

+  9 11  1  0  0  0  0 

+  9 28  1  0  0  0  0 

+  9 29  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 10 31  1  0  0  0  0 

+ 11 32  1  0  0  0  0 

+ 11 33  1  0  0  0  0 

+ 12 14  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+ 20 45  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+ 22 49  1  0  0  0  0 

+ 23 25  1  0  0  0  0 

+ 24 26  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 26 55  1  0  0  0  0 

+M  END

+> <cdk:Title>

+190040

+

+> <PUBCHEM_COMPOUND_CID>

+190040

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+599

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAKAAAAgAAAACAFIAAgBBBYAoQQGEAAHoACKIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetoxy-2-[(1R)-1-acetoxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-acetyloxy-2-[(1R)-1-acetyloxyethyl]-3-methylbutanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetyloxy-2-[(1R)-1-acetyloxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetyloxy-2-[(1R)-1-acetyloxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-acetoxy-2-[(1R)-1-acetoxyethyl]-3-methyl-butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H29NO6/c1-12(2)19(26-15(5)22,13(3)25-14(4)21)18(23)24-11-16-8-10-20-9-6-7-17(16)20/h8,12-13,17H,6-7,9-11H2,1-5H3/t13-,17+,19+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+POAXFJFSZNEOSZ-FMEYXAORSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.7

+

+> <PUBCHEM_EXACT_MASS>

+367.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+367.43666

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1CCC2)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+82.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+367.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  2  5

+18  3  6

+8  27  6

+

+$$$$
+5352405

+  CDK     0423162051

+

+ 48 49  0  0  0  0  0  0  0  0999 V2000

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+ 22 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5352405

+

+> <PUBCHEM_COMPOUND_CID>

+5352405

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+574

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADDzhgAYCCAMABACIAiDSCACAAAAgAAAACAEIAEgCBAIAoQAHEAAGgACYIYOQYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-methyl-2-butenoic acid [6-[(E)-2-methyl-1-oxobut-2-enoxy]-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylbut-2-enoic acid [6-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO4/c1-5-12(3)17(20)22-11-14-7-8-19-10-15(9-16(14)19)23-18(21)13(4)6-2/h5-7,15-16H,8-11H2,1-4H3/b12-5+,13-6+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DZFCQXQZVOHZEW-BYDSPXIWSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.2

+

+> <PUBCHEM_EXACT_MASS>

+319.178358

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+319.3954

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC1=CCN2C1CC(C2)OC(=O)C(=CC)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OCC1=CCN2C1CC(C2)OC(=O)/C(=C/C)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+319.178358

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  24  3

+8  27  3

+

+$$$$
+11723103

+  CDK     0423162051

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

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+ 22 49  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   6   1

+M  END

+> <cdk:Title>

+11723103

+

+> <PUBCHEM_COMPOUND_CID>

+11723103

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+464

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgBBBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-isopropyl-3-methoxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid [(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(8S)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(1-methoxyethyl)-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-isopropyl-3-methoxy-butyric acid [(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO5/c1-11(2)16(19,12(3)21-4)15(18)22-10-13-7-9-17(20)8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3/t12?,14-,16?,17?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JOPJYQKWCBEYGN-UGTVLFQMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+313.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+313.38928

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1CCC2)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])O

+

+> <PUBCHEM_CACTVS_TPSA>

+73.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+313.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  3

+15  16  3

+18  36  3

+7  23  6

+

+$$$$
+91747534

+  CDK     0423162051

+

+ 32 33  0  0  0  0  0  0  0  0999 V2000

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+    1.3936   -2.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -3.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 11  1  0  0  0  0 

+  1 12  1  0  0  0  0 

+  2 12  2  0  0  0  0 

+  3  4  1  0  0  0  0 

+  3  6  1  0  0  0  0 

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+ 13 28  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 29  1  0  0  0  0 

+ 15 30  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747534

+

+> <PUBCHEM_COMPOUND_CID>

+91747534

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+307

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAAAAAADCjhgAYCCAMABACIAiDSCACAAAAgAAAICAAIAEgABAIAoQAGEAAGgACIIYOQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-butenoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-but-2-enoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C12H17NO2/c1-2-4-12(14)15-9-10-6-8-13-7-3-5-11(10)13/h2,4,6,11H,3,5,7-9H2,1H3/b4-2+/t11-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KTHGVVZUCVCGKR-FWEMWIAWSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+207.125929

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C12H17NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+207.26888

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=CC(=O)OCC1=CCN2C1CCC2

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/C(=O)OCC1=CCN2[C@H]1CCC2

+

+> <PUBCHEM_CACTVS_TPSA>

+29.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+207.125929

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+15

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+4  16  6

+

+$$$$
+91747615

+  CDK     0423162051

+

+ 69 70  0  0  0  0  0  0  0  0999 V2000

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+ 25 60  1  0  0  0  0 

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+ 28 61  1  0  0  0  0 

+ 28 62  1  0  0  0  0 

+ 28 63  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747615

+

+> <PUBCHEM_COMPOUND_CID>

+91747615

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+594

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAKAAAAgAAAACAFIAAgBBBYAoQAGEAAHoACKIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3R)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3R)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H41NO4Si2/c1-16(2)21(26-28(7,8)9,17(3)25-27(4,5)6)20(23)24-15-18-12-14-22-13-10-11-19(18)22/h12,16-17,19H,10-11,13-15H2,1-9H3/t17-,19+,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GHCRMXDRXVNYAI-LMNJBCLMSA-N

+

+> <PUBCHEM_EXACT_MASS>

+427.257412

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H41NO4Si2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+427.72554

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1CCC2)O[Si](C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O[Si](C)(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+48

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+427.257412

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  3  6

+17  5  6

+8  29  6

+

+$$$$
+101044824

+  CDK     0423162051

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

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+    5.5301    2.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0184    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8965   -2.7916    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.8965   -1.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    8.8428   -1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8428   -3.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4264   -2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9455   -1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.8669    3.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1316    3.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 14  1  0  0  0  0 

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+ 15  2  1  1  0  0  0 

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+  3 16  1  0  0  0  0 

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+  4 22  1  0  0  0  0 

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+ 12 13  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

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+ 20 39  1  0  0  0  0 

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+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+ 22 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101044824

+

+> <PUBCHEM_COMPOUND_CID>

+101044824

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+462

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADHzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAAgBBBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butyric acid [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO5/c1-11(21-4)16(20,15(2,3)19)14(18)22-10-12-7-9-17-8-5-6-13(12)17/h7,11,13,19-20H,5-6,8-10H2,1-4H3/t11-,13+,16+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AKQZEFRALAUBFS-FFSVYQOJSA-N

+

+> <PUBCHEM_EXACT_MASS>

+313.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+313.38928

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CCN2C1CCC2)(C(C)(C)O)O)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)(C)O)O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+79.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+313.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  2  5

+17  4  5

+7  23  5

+

+$$$$
+101044825

+  CDK     0423162051

+

+ 50 51  0  0  0  0  0  0  0  0999 V2000

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+  1  7  1  0  0  0  0 

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+ 23 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+101044825

+

+> <PUBCHEM_COMPOUND_CID>

+101044825

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+505

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAECAAADHzhgAYCCAMQBgCIAiDSCAKAAAAgAAAgCAFIAAgBBBYAoQAGUAAHoACLIAOQQAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(8S)-4-oxidanidyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-[(1R)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-butyric acid [(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO6/c1-11(22-4)16(20,15(2,3)19)14(18)23-10-12-7-9-17(21)8-5-6-13(12)17/h7,11,13,19-20H,5-6,8-10H2,1-4H3/t11-,13+,16+,17?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HBLMREVMAXBIKQ-DYLCFMGLSA-N

+

+> <PUBCHEM_EXACT_MASS>

+329.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+329.38868

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1=CC[N+]2(C1CCC2)[O-])(C(C)(C)O)O)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)(C)O)O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+94.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+329.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  3

+16  3  5

+19  5  5

+8  24  5

+

+$$$$
+5281720
+  -OEChem-03271611242D
+
+ 50 52  0     1  0  0  0  0  0999 V2000
+    4.5787    0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8862    2.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    7.1188   -0.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.5309   -2.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8660    0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    7.9848   -1.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4255    2.6299    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
+    5.4255    1.6522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+    4.5787    1.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+    3.8842    2.0922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+    4.4056    2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.2721    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3609    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.9692    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.2721    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4255   -1.2808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+    6.2721   -1.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+    4.5787   -1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.7320   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.7320   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.1188   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4255   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.5651   -2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8660   -1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0000   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4255    0.8022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.7721    0.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.5888    1.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    4.6198    3.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.8529    3.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.8976    3.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.1190    3.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    7.5892    2.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.6615    0.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0601   -0.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6114    2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.9624   -0.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    4.1802   -2.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    4.9772   -2.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0455   -0.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4254    0.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    4.8055   -0.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.1266   -2.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.1267   -2.9152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0035   -2.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8660   -2.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    7.1298   -2.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3100   -0.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4631   -0.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.6900   -1.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  9  1  0  0  0  0
+  1 19  1  0  0  0  0
+ 10  2  1  6  0  0  0
+  2 36  1  0  0  0  0
+  3 15  1  0  0  0  0
+  3 21  1  0  0  0  0
+ 17  4  1  6  0  0  0
+  4 47  1  0  0  0  0
+  5 19  2  0  0  0  0
+  6 21  2  0  0  0  0
+  7  8  1  0  0  0  0
+  7 11  1  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  1  0  0  0  0
+  8 12  1  0  0  0  0
+  8 26  1  1  0  0  0
+  9 10  1  0  0  0  0
+  9 27  1  1  0  0  0
+ 10 11  1  0  0  0  0
+ 10 28  1  0  0  0  0
+ 11 29  1  0  0  0  0
+ 11 30  1  0  0  0  0
+ 12 14  2  0  0  0  0
+ 12 15  1  0  0  0  0
+ 13 14  1  0  0  0  0
+ 13 31  1  0  0  0  0
+ 13 32  1  0  0  0  0
+ 14 33  1  0  0  0  0
+ 15 34  1  0  0  0  0
+ 15 35  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 16 18  1  0  0  0  0
+ 16 22  1  1  0  0  0
+ 16 37  1  0  0  0  0
+ 17 21  1  0  0  0  0
+ 17 23  1  0  0  0  0
+ 18 20  1  0  0  0  0
+ 18 38  1  0  0  0  0
+ 18 39  1  0  0  0  0
+ 19 20  1  0  0  0  0
+ 20 24  2  0  0  0  0
+ 22 40  1  0  0  0  0
+ 22 41  1  0  0  0  0
+ 22 42  1  0  0  0  0
+ 23 43  1  0  0  0  0
+ 23 44  1  0  0  0  0
+ 23 45  1  0  0  0  0
+ 24 25  1  0  0  0  0
+ 24 46  1  0  0  0  0
+ 25 48  1  0  0  0  0
+ 25 49  1  0  0  0  0
+ 25 50  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+5281720
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+642
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4-/t10-,13-,14-,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+NPYPUYCITBTPSF-TZCAYXSXSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(C(C3)O)OC1=O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H]([C@@H](C3)O)OC1=O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+5
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+16  22  5
+10  2  6
+17  4  6
+8  26  5
+9  27  5
+
+$$$$
+5459074
+  -OEChem-03271611302D
+
+ 50 52  0     1  0  0  0  0  0999 V2000
+    4.4217    2.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    5.3989    0.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.6605   -2.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.5069   -0.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.4019    2.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    5.3065   -2.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8027    0.5386    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
+    3.6117   -0.0492    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
+    4.4207    0.5386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+    4.1117    1.4896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+    3.1117    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.3021   -0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0000   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3080   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.9921   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.3491   -0.5683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
+    4.4576   -1.0214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
+    5.6591    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.5159    2.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.2059    1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.4043   -2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3461   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.7676   -0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.2090    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.4951    0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.2987   -0.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    4.6729   -0.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.6124    2.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.1765    2.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.5053    1.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.6889    0.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4340   -0.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.9436   -1.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.4450   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6099   -2.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.8596    1.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.6998   -1.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.1787    0.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.1202    0.7968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3941   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.9642   -0.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.2981    0.1273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.3571   -0.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    4.9598    0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    4.1781    0.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.0187   -0.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.5908    1.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.0609    0.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.0524    0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9292    0.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1 10  1  0  0  0  0
+  1 19  1  0  0  0  0
+  9  2  1  1  0  0  0
+  2 36  1  0  0  0  0
+  3 15  1  0  0  0  0
+  3 21  1  0  0  0  0
+ 17  4  1  6  0  0  0
+  4 46  1  0  0  0  0
+  5 19  2  0  0  0  0
+  6 21  2  0  0  0  0
+  7  8  1  0  0  0  0
+  7 11  1  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  1  0  0  0  0
+  8 12  1  0  0  0  0
+  8 26  1  0  0  0  0
+  9 10  1  0  0  0  0
+  9 27  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 10 28  1  6  0  0  0
+ 11 29  1  0  0  0  0
+ 11 30  1  0  0  0  0
+ 12 14  2  0  0  0  0
+ 12 15  1  0  0  0  0
+ 13 14  1  0  0  0  0
+ 13 31  1  0  0  0  0
+ 13 32  1  0  0  0  0
+ 14 33  1  0  0  0  0
+ 15 34  1  0  0  0  0
+ 15 35  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 16 18  1  0  0  0  0
+ 16 22  1  1  0  0  0
+ 16 37  1  0  0  0  0
+ 17 21  1  0  0  0  0
+ 17 23  1  0  0  0  0
+ 18 20  1  0  0  0  0
+ 18 38  1  0  0  0  0
+ 18 39  1  0  0  0  0
+ 19 20  1  0  0  0  0
+ 20 24  2  0  0  0  0
+ 22 40  1  0  0  0  0
+ 22 41  1  0  0  0  0
+ 22 42  1  0  0  0  0
+ 23 43  1  0  0  0  0
+ 23 44  1  0  0  0  0
+ 23 45  1  0  0  0  0
+ 24 25  1  0  0  0  0
+ 24 47  1  0  0  0  0
+ 25 48  1  0  0  0  0
+ 25 49  1  0  0  0  0
+ 25 50  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+5459074
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+642
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+7
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+2
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+0
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceB6OAAAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAAAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAKAAAAgAAAACAFIAEgDFBIAoQAHUAAGwACbIYPYbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(25-16(11)21)15(20)14(12)19/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4+/t10-,13-,14?,15-,18-/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+QBXXZMDYXQHARQ-VREGACOESA-N
+
+> <PUBCHEM_XLOGP3_AA>
+0.1
+
+> <PUBCHEM_EXACT_MASS>
+351.168188
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C18H25NO6
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+351.3942
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C1CC(C(C(=O)OCC2=CCN3C2C(C(C3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3C2[C@@H]([C@@H](C3)OC1=O)O)(C)O)C
+
+> <PUBCHEM_CACTVS_TPSA>
+96.3
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+351.168188
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+10  28  6
+16  22  5
+9  2  5
+17  4  6
+8  26  3
+
+$$$$
+5281752

+  CDK     0331162006

+

+ 53 54  0  0  0  0  0  0  0  0999 V2000

+    2.3100   -0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.2759   -1.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+  9  1  1  1  0  0  0 

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+  2 11  1  0  0  0  0 

+  2 23  1  0  0  0  0 

+  3 17  1  0  0  0  0 

+  3 21  1  0  0  0  0 

+  4 17  2  0  0  0  0 

+  5 19  2  0  0  0  0 

+  6 23  2  0  0  0  0 

+  7 15  1  0  0  0  0 

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+  7 25  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 13  1  1  0  0  0 

+  8 27  1  0  0  0  0 

+  9 14  1  0  0  0  0 

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+ 11 30  1  6  0  0  0 

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+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 38  1  0  0  0  0 

+ 14 39  1  0  0  0  0 

+ 14 40  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

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+ 16 23  1  0  0  0  0 

+ 16 24  2  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 22  2  0  0  0  0 

+ 20 22  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

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+ 22 45  1  0  0  0  0 

+ 24 26  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281752

+

+> <PUBCHEM_COMPOUND_CID>

+5281752

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+652

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,4Z,6R,7R,11Z)-4-ethylidene-6,7,14-trimethyl-7-oxidanyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HPDHKHMHQGCNPE-QLJRNOHWSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.4

+

+> <PUBCHEM_EXACT_MASS>

+365.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+365.42078

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+365.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  5

+11  30  6

+8  13  5

+

+$$$$
+5284440

+  CDK     0331162006

+

+ 54 56  0  0  0  0  0  0  0  0999 V2000

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+ 10 15  1  1  0  0  0 

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+ 27 52  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5284440

+

+> <PUBCHEM_COMPOUND_CID>

+5284440

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+690

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,3'R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,3'R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,3'R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,3'R,6R,7R,11Z)-3',6,7,14-tetramethyl-7-oxidanyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,3'R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CZQLULNMKQAIQL-FOUXODHOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+381.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+381.42018

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1CC2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+106

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+381.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  15  5

+12  16  5

+18  41  6

+14  3  5

+9  11  3

+

+$$$$
+5281740

+  CDK     0331162006

+

+ 28 28  0  0  0  0  0  0  0  0999 V2000

+    2.4919   -0.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7402   -1.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4970   -1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1229    1.5588    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    3.4158    0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1229    1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4158   -0.1483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.8300    0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1229   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1229   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8300   -0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5056    2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5056   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1058    1.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8169    0.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2833    2.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5859    1.8688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2948   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4288    0.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1400    1.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4028   -0.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0784    2.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7428    3.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9327    2.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9002   -1.9135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5326   -2.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7343   -2.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  7  1  1  6  0  0  0 

+  1 27  1  0  0  0  0 

+  2  9  2  0  0  0  0 

+  3 13  1  0  0  0  0 

+  3 28  1  0  0  0  0 

+  4  6  1  0  0  0  0 

+  4  8  1  0  0  0  0 

+  4 12  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  7  1  0  0  0  0 

+  5 14  1  0  0  0  0 

+  5 15  1  0  0  0  0 

+  6 16  1  0  0  0  0 

+  6 17  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 18  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 19  1  0  0  0  0 

+  8 20  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+ 10 11  2  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 11 21  1  0  0  0  0 

+ 12 22  1  0  0  0  0 

+ 12 23  1  0  0  0  0 

+ 12 24  1  0  0  0  0 

+ 13 25  1  0  0  0  0 

+ 13 26  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281740

+

+> <PUBCHEM_COMPOUND_CID>

+5281740

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+225

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADBThgAYCAAMAAgCIAqBSAAKAAAAgAAAACAFIAEgAFBYAgQAEUAAG4ACIEYPUQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(4R,6Z)-4-hydroxy-6-(hydroxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(4R,6Z)-4-hydroxy-6-(hydroxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one

+

+> <PUBCHEM_IUPAC_NAME>

+(4R,6Z)-4-hydroxy-6-(hydroxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(4R,6Z)-6-(hydroxymethyl)-1-methyl-4-oxidanyl-2,3,4,8-tetrahydroazocin-5-one

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(4R,6Z)-4-hydroxy-1-methyl-6-methylol-2,3,4,8-tetrahydroazocin-5-one

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C9H15NO3/c1-10-4-2-7(6-11)9(13)8(12)3-5-10/h2,8,11-12H,3-6H2,1H3/b7-2-/t8-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GRAGROPQORVALZ-VKWJFSHESA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+185.105193

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C9H15NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+185.2203

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CN1CCC(C(=O)C(=CC1)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CN1CC[C@H](C(=O)/C(=C\C1)/CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+60.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+185.105193

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+13

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+8

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  6

+

+$$$$
+6441254

+  CDK     0331162006

+

+ 59 60  0  0  0  0  0  0  0  0999 V2000

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+  5 21  2  0  0  0  0 

+  6 24  2  0  0  0  0 

+  7 28  1  0  0  0  0 

+  7 29  1  0  0  0  0 

+  8 29  2  0  0  0  0 

+  9 18  1  0  0  0  0 

+  9 22  1  0  0  0  0 

+  9 27  1  0  0  0  0 

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+ 13 34  1  6  0  0  0 

+ 14 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 14 37  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 15 39  1  0  0  0  0 

+ 16 40  1  0  0  0  0 

+ 16 41  1  0  0  0  0 

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+ 20 21  1  0  0  0  0 

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+ 20 25  2  0  0  0  0 

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+ 29 30  1  0  0  0  0 

+ 30 57  1  0  0  0  0 

+ 30 58  1  0  0  0  0 

+ 30 59  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6441254

+

+> <PUBCHEM_COMPOUND_CID>

+6441254

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+771

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(2E)-2-[(1R,6R,7R,11Z)-6,7,14-trimethyl-7-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H29NO8/c1-13-11-15(7-10-28-14(2)23)19(25)30-17-6-9-22(4)8-5-16(18(17)24)12-29-20(26)21(13,3)27/h5,7,13,17,27H,6,8-12H2,1-4H3/b15-7+,16-5-/t13-,17-,21-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VSDQPXFTDJVJID-BCPVGGSJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+423.189317

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H29NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+423.45686

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CCOC(=O)C)C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C/C(=C\COC(=O)C)/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+119

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+423.189317

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  6

+10  14  5

+13  34  6

+

+$$$$
+22310115

+  CDK     0331162006

+

+ 62 63  0  0  0  0  0  0  0  0999 V2000

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+  3 20  1  0  0  0  0 

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+  6 17  2  0  0  0  0 

+  7 19  2  0  0  0  0 

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+  9 29  2  0  0  0  0 

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+ 10 30  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 14  1  0  0  0  0 

+ 11 16  1  6  0  0  0 

+ 11 32  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 12 34  1  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 13 17  1  0  0  0  0 

+ 14 18  1  0  0  0  0 

+ 14 19  1  0  0  0  0 

+ 15 21  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+ 20 22  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 22 23  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 25 28  2  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+ 27 55  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 29 31  1  0  0  0  0 

+ 30 57  1  0  0  0  0 

+ 30 58  1  0  0  0  0 

+ 30 59  1  0  0  0  0 

+ 31 60  1  0  0  0  0 

+ 31 61  1  0  0  0  0 

+ 31 62  1  0  0  0  0 

+M  END

+> <cdk:Title>

+22310115

+

+> <PUBCHEM_COMPOUND_CID>

+22310115

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+779

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+10

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(4S,6R,7S,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(4S,6R,7S,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(4S,6R,7S,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(4S,6R,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(4S,6R,7S,11Z)-4-hydroxy-4-(1-hydroxyethyl)-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13?,16?,20+,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MPJBVZKNLCGQHF-GYMSSJSISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+441.199882

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H31NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+441.47214

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C[C@@](C(=O)OC2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)(C(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+140

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+441.199882

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  1  5

+11  16  6

+13  2  6

+20  24  3

+15  5  3

+

+$$$$
+12041879

+  CDK     0331162006

+

+ 54 55  0  0  0  0  0  0  0  0999 V2000

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+    4.1963   -1.9636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+ 27 52  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+12041879

+

+> <PUBCHEM_COMPOUND_CID>

+12041879

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+669

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-(hydroxymethyl)-6,14-dimethyl-7-oxidanyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-6,14-dimethyl-7-methylol-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27NO7/c1-4-13-9-12(2)19(25,11-21)18(24)26-10-14-5-7-20(3)8-6-15(16(14)22)27-17(13)23/h4-5,12,15,21,25H,6-11H2,1-3H3/b13-4-,14-5-/t12-,15-,19-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FKDPVQYTQVJUGD-HUCHPOGGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+381.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+381.42018

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(CO)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(CO)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+113

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+381.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  5

+13  34  6

+9  12  5

+

+$$$$
+44559774

+  CDK     0331162006

+

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+ 27 52  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+M  END

+> <cdk:Title>

+44559774

+

+> <PUBCHEM_COMPOUND_CID>

+44559774

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+669

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAG4ACLMYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,4E,6R,7R,11Z)-7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,4E,6R,7R,11Z)-7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,4E,6R,7R,11Z)-7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,4E,6R,7R,11Z)-6,7,14-trimethyl-7-oxidanyl-4-(2-oxidanylethylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,4E,6R,7R,11Z)-7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27NO7/c1-12-10-13(6-9-21)17(23)27-15-5-8-20(3)7-4-14(16(15)22)11-26-18(24)19(12,2)25/h4,6,12,15,21,25H,5,7-11H2,1-3H3/b13-6+,14-4-/t12-,15-,19-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DJXQRYTVVBNRKB-XVBFEBCMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+381.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+381.42018

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CCO)C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+113

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+381.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+12  31  6

+9  13  5

+

+$$$$
+59827871

+  CDK     0331162006

+

+ 56 58  0  0  0  0  0  0  0  0999 V2000

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+ 27 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+59827871

+

+> <PUBCHEM_COMPOUND_CID>

+59827871

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+684

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAAD1ThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPc7HzPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H29NO6/c1-12-10-20(13(2)27-20)18(24)26-15-7-9-21(5)8-6-14(16(15)22)11-25-17(23)19(12,3)4/h6,12-13,15H,7-11H2,1-5H3/b14-6-/t12-,13+,15+,20+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RSJICJLNYMBWLX-KNVKISDJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.9

+

+> <PUBCHEM_EXACT_MASS>

+379.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+379.44736

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)C1(C)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+85.4

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+379.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  6

+11  15  6

+19  44  6

+9  14  5

+

+$$$$
+119243

+  CDK     0331162006

+

+ 54 56  0  0  0  0  0  0  0  0999 V2000

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+ 27 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+119243

+

+> <PUBCHEM_COMPOUND_CID>

+119243

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+690

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,3'S,4S,6R,7R)-7-hydroxy-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,3'S,4S,6R,7R)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,3'S,4S,6R,7R)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,3'S,4S,6R,7R)-3',6,7,14-tetramethyl-7-oxidanyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,3'S,4S,6R,7R)-7-hydroxy-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/t11-,12+,14-,18-,19+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CZQLULNMKQAIQL-GFRIEMEDSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+381.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+381.42018

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(CC=C(C3=O)COC(=O)[C@]1(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+106

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+381.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  5

+10  15  5

+12  16  5

+18  41  6

+23  26  1

+14  3  5

+

+$$$$
+526538

+  CDK     0331162006

+

+ 58 59  0  0  0  0  0  0  0  0999 V2000

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+  3 14  1  0  0  0  0 

+  3 23  1  0  0  0  0 

+  4 15  2  0  0  0  0 

+  5 20  2  0  0  0  0 

+  6 23  2  0  0  0  0 

+  7 27  2  0  0  0  0 

+  8 18  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  8 26  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 12  1  0  0  0  0 

+  9 30  1  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 10 15  1  0  0  0  0 

+ 11 17  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 11 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 12 34  1  0  0  0  0 

+ 12 35  1  0  0  0  0 

+ 13 36  1  0  0  0  0 

+ 13 37  1  0  0  0  0 

+ 13 38  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 20  1  0  0  0  0 

+ 14 39  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 40  1  0  0  0  0 

+ 16 41  1  0  0  0  0 

+ 17 23  1  0  0  0  0 

+ 17 25  2  3  0  0  0 

+ 18 42  1  0  0  0  0 

+ 18 43  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 24  2  3  0  0  0 

+ 21 24  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 28  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 27 29  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+ 28 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+ 29 57  1  0  0  0  0 

+ 29 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+526538

+

+> <PUBCHEM_COMPOUND_CID>

+526538

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+754

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl) acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid (4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl) ester

+

+> <PUBCHEM_IUPAC_NAME>

+(4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl) acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid (4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl) ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZOIAVVNLMDKOIV-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+407.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+407.45746

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+99.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+407.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  13  3

+14  39  3

+17  25  1

+19  24  1

+9  12  3

+

+$$$$
+3713463

+  CDK     0331162006

+

+ 57 58  0  0  0  0  0  0  0  0999 V2000

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+ 27 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+M  END

+> <cdk:Title>

+3713463

+

+> <PUBCHEM_COMPOUND_CID>

+3713463

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+677

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_NAME>

+4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+4-(1-hydroxyethyl)-6,7,14-trimethyl-4,7-bis(oxidanyl)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H29NO8/c1-11-9-19(26,12(2)21)17(24)28-14-6-8-20(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,21,25-26H,6-10H2,1-4H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+OCDRLZFZBHZTKQ-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+399.189317

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H29NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+399.43546

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+134

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+399.189317

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  3

+10  29  3

+13  17  3

+14  32  3

+18  39  3

+24  27  1

+

+$$$$
+4095226

+  CDK     0331162006

+

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+ 30 58  1  0  0  0  0 

+ 30 59  1  0  0  0  0 

+M  END

+> <cdk:Title>

+4095226

+

+> <PUBCHEM_COMPOUND_CID>

+4095226

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+823

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADlThgAYCCAMABACIAqDSCAKAAAAgAAAICAFIAEgJBBYAoQQGEAAG4ACKoYPUQAAJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(6,6,7,14-tetramethyl-3,8,17-trioxo-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl) acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid (4-ethenyl-6,6,7,14-tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl) ester

+

+> <PUBCHEM_IUPAC_NAME>

+(4-ethenyl-6,6,7,14-tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl) acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[4-ethenyl-6,6,7,14-tetramethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid (3,8,17-triketo-6,6,7,14-tetramethyl-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl) ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H29NO7/c1-7-15-12-21(3,4)22(5,30-14(2)24)20(27)28-13-16-8-10-23(6)11-9-17(18(16)25)29-19(15)26/h7-8,12,17H,1,9-11,13H2,2-6H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZMAJIKNHOIKFQK-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.6

+

+> <PUBCHEM_EXACT_MASS>

+419.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+419.46816

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=O)OC1(C(=O)OCC2=CCN(CCC(C2=O)OC(=O)C(=CC1(C)C)C=C)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=O)OC1(C(=O)OCC2=CCN(CCC(C2=O)OC(=O)C(=CC1(C)C)C=C)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+99.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+419.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  14  3

+13  18  1

+16  41  3

+20  24  1

+

+$$$$
+5281726

+  CDK     0331162006

+

+ 61 62  0  0  0  0  0  0  0  0999 V2000

+    7.3960   -1.0635    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0

+    3.7320   -1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5902   -1.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2030   -1.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0464    0.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7547   -2.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8788   -1.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1140    0.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8660   -0.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8680    2.0812    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.8569   -2.0118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.8228   -2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5299   -1.5635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.5981   -1.0459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.5299   -0.5635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.1498   -2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7320   -0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4958   -1.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3052   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9441   -0.1493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    8.8680    0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.2507    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0203    0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6376    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6716    1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9441    2.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0203    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8660   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.5751    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0174   -2.6107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5608   -2.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3307   -2.6262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8856   -0.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7114   -2.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7114   -3.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5882   -3.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0420   -0.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1951   -0.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4220   -1.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.7065   -0.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9490   -0.3813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4827    0.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1624    0.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2889    0.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3654   -0.3957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2803   -2.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7426    0.7798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7426    1.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9119    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1380    1.7317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3216    2.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5667    2.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5819    2.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0135    2.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0135    3.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.1367    3.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6900   -1.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4631   -1.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3100   -2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+ 15  1  1  1  0  0  0 

+ 14  2  1  1  0  0  0 

+  2 29  1  0  0  0  0 

+ 13  3  1  1  0  0  0 

+  3 48  1  0  0  0  0 

+  4 18  1  0  0  0  0 

+  4 20  1  0  0  0  0 

+  5 19  1  0  0  0  0 

+  5 26  1  0  0  0  0 

+  6 18  2  0  0  0  0 

+  7 19  2  0  0  0  0 

+  8 24  2  0  0  0  0 

+  9 29  2  0  0  0  0 

+ 10 23  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 14  1  0  0  0  0 

+ 11 16  1  1  0  0  0 

+ 11 32  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 12 34  1  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 13 18  1  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 14 19  1  0  0  0  0 

+ 15 22  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 17 40  1  0  0  0  0 

+ 17 41  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 20 42  1  6  0  0  0 

+ 21 23  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 25 28  2  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 29 31  1  0  0  0  0 

+ 30 56  1  0  0  0  0 

+ 30 57  1  0  0  0  0 

+ 30 58  1  0  0  0  0 

+ 31 59  1  0  0  0  0 

+ 31 60  1  0  0  0  0 

+ 31 61  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281726

+

+> <PUBCHEM_COMPOUND_CID>

+5281726

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+783

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgIACAAADVfhgEYCCAMABgCIAqDSCAKAAAAgAAAACAFIA0gBBBYBoQQGUAAG4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloranylethyl]-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1R,4R,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VGRSISYREBBIAL-XAHVSKGQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+459.165995

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H30ClNO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+459.9178

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)Cl)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@@H](C)Cl)O

+

+> <PUBCHEM_CACTVS_TPSA>

+119

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+459.165995

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  1  5

+11  16  5

+14  2  5

+20  42  6

+13  3  5

+

+$$$$
+5284370

+  CDK     0331162006

+

+ 56 57  0  0  0  0  0  0  0  0999 V2000

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+    8.2951   -0.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.9469   -0.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2248   -1.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9602    2.7610    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6390   -0.3700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+  7 26  2  0  0  0  0 

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+  8 16  1  0  0  0  0 

+  8 24  1  0  0  0  0 

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+ 28 54  1  0  0  0  0 

+ 29 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5284370

+

+> <PUBCHEM_COMPOUND_CID>

+5284370

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+782

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAICAFIAEgJBBYAoQQGEAAG4ACKoYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,4Z,6R,7S,11Z)-6,7,14-trimethyl-3,8,17-trioxo-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1R,4Z,6R,7S,11Z)-3,8,17-triketo-6,7,14-trimethyl-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7-/t13-,17-,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LIEIOJNANXUNDT-WIOQBUNOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+405.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+405.44158

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C=C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1/C=C(\C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)/C=C

+

+> <PUBCHEM_CACTVS_TPSA>

+99.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+405.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  6

+10  20  6

+11  31  6

+

+$$$$
+6324941

+  CDK     0331162006

+

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+ 29 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6324941

+

+> <PUBCHEM_COMPOUND_CID>

+6324941

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+782

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAICAFIAEgJBBYAoQQGEAAG4ACKoYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(4Z,6R,7S,11Z)-6,7,14-trimethyl-3,8,17-trioxo-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(4Z,6R,7S,11Z)-3,8,17-triketo-6,7,14-trimethyl-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7-/t13-,17?,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LIEIOJNANXUNDT-OVQQOYMOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+405.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+405.44158

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C=C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1/C=C(\C(=O)OC2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)/C=C

+

+> <PUBCHEM_CACTVS_TPSA>

+99.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+405.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  5

+10  20  5

+11  31  3

+

+$$$$
+6428023

+  CDK     0331162006

+

+ 58 59  0  0  0  0  0  0  0  0999 V2000

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+ 28 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+ 29 57  1  0  0  0  0 

+ 29 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6428023

+

+> <PUBCHEM_COMPOUND_CID>

+6428023

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+754

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,4Z,6S,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1S,4Z,6S,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,4Z,6S,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,4Z,6S,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1S,4Z,6S,7S,11Z)-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6-,16-7-/t13-,17-,21-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZOIAVVNLMDKOIV-ZLGRCFMTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+407.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+407.45746

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@@H]([C@](C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+99.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+407.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+14  39  5

+9  12  6

+

+$$$$
+6440206

+  CDK     0331162006

+

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+ 30 58  1  0  0  0  0 

+ 30 59  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6440206

+

+> <PUBCHEM_COMPOUND_CID>

+6440206

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+792

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-7-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-tris(oxidanylidene)spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1R,3'R,4R,6R,7R,11Z)-3,8,17-triketo-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RNNVXCSFOWGBQP-MWTIQZJTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+423.189317

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H29NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+423.45686

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+112

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+423.189317

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+11  16  5

+13  17  5

+20  44  6

+14  3  5

+

+$$$$
+6440207

+  CDK     0331162006

+

+ 58 59  0  0  0  0  0  0  0  0999 V2000

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+    5.5640   -1.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.8660    0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.8569   -1.9636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    4.1498   -2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.2711   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.8660   -0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.7114   -3.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5882   -3.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0420    0.0393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.7883   -0.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.6485    2.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.6637    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4316    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0954    2.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0954    3.1931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2185    3.1931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2852    0.3133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+ 10  1  1  6  0  0  0 

+  1 27  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 22  1  0  0  0  0 

+  3 14  1  0  0  0  0 

+  3 23  1  0  0  0  0 

+  4 15  2  0  0  0  0 

+  5 20  2  0  0  0  0 

+  6 23  2  0  0  0  0 

+  7 27  2  0  0  0  0 

+  8 18  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  8 26  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 12  1  1  0  0  0 

+  9 30  1  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 10 15  1  0  0  0  0 

+ 11 17  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 11 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 12 34  1  0  0  0  0 

+ 12 35  1  0  0  0  0 

+ 13 36  1  0  0  0  0 

+ 13 37  1  0  0  0  0 

+ 13 38  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 20  1  0  0  0  0 

+ 14 39  1  6  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 40  1  0  0  0  0 

+ 16 41  1  0  0  0  0 

+ 17 23  1  0  0  0  0 

+ 17 25  2  0  0  0  0 

+ 18 42  1  0  0  0  0 

+ 18 43  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 24  2  0  0  0  0 

+ 21 24  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 28  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 27 29  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+ 28 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+ 29 57  1  0  0  0  0 

+ 29 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6440207

+

+> <PUBCHEM_COMPOUND_CID>

+6440207

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+754

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1R,4E,6R,7S,11Z)-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6+,16-7-/t13-,17-,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZOIAVVNLMDKOIV-BPYQQJMWSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+407.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+407.45746

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+99.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+407.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+14  39  6

+9  12  5

+

+$$$$
+6440919

+  CDK     0331162006

+

+ 58 59  0  0  0  0  0  0  0  0999 V2000

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+ 28 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+ 29 57  1  0  0  0  0 

+ 29 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6440919

+

+> <PUBCHEM_COMPOUND_CID>

+6440919

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+754

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,4Z,6R,7S,11Z)-4-ethyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,4Z,6R,7S,11Z)-4-ethyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,4Z,6R,7S,11Z)-4-ethyl-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethyl-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h7,11,13,17H,6,8-10,12H2,1-5H3/b15-11-,16-7-/t13-,17-,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+OEMNKYLEGMAVOW-WIOQBUNOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+407.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+407.45746

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1=CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC/C/1=C/[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+99.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+407.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  6

+10  16  6

+11  31  6

+

+$$$$
+6440920

+  CDK     0331162006

+

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+ 25 49  1  0  0  0  0 

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+ 28 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+ 29 57  1  0  0  0  0 

+ 29 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6440920

+

+> <PUBCHEM_COMPOUND_CID>

+6440920

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+754

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,4Z,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,4Z,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,4Z,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1R,4Z,6R,7S,11Z)-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6-,16-7-/t13-,17-,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZOIAVVNLMDKOIV-JNNPZHNTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+407.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+407.45746

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+99.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+407.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+14  39  6

+9  12  5

+

+$$$$
+6440921

+  CDK     0331162006

+

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+M  END

+> <cdk:Title>

+6440921

+

+> <PUBCHEM_COMPOUND_CID>

+6440921

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+792

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,3'R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1R,3'R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-7-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,3'R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,3'R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-tris(oxidanylidene)spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1R,3'R,6R,7S,11Z)-3,8,17-triketo-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20+,21?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RNNVXCSFOWGBQP-LJUHYIOWSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+423.189317

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H29NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+423.45686

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1CC2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@@]1(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+112

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+423.189317

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  12  3

+11  16  5

+13  17  5

+20  44  6

+14  3  6

+

+$$$$
+6441405

+  CDK     0331162006

+

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+ 30 59  1  0  0  0  0 

+ 31 60  1  0  0  0  0 

+ 31 61  1  0  0  0  0 

+ 31 62  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6441405

+

+> <PUBCHEM_COMPOUND_CID>

+6441405

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+779

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+10

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1R,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,6R,7R,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1R,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13?,16-,20-,21?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MPJBVZKNLCGQHF-HOVRZMKWSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+441.199882

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H31NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+441.47214

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1CC(C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+140

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+441.199882

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  1  5

+11  16  5

+15  35  3

+13  2  3

+20  42  6

+

+$$$$
+6442432

+  CDK     0331162006

+

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+ 27 53  1  0  0  0  0 

+ 28 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6442432

+

+> <PUBCHEM_COMPOUND_CID>

+6442432

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+681

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgIACAAADVfhgEYCCAMABgCIAqDSCAKAAAAgAAAACAFIA0gBBBYBoQQGUAAG4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-6,7,14-trimethyl-4,7-bis(oxidanyl)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-4,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H28ClNO7/c1-11-9-19(26,12(2)20)17(24)28-14-6-8-21(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,25-26H,6-10H2,1-4H3/b13-5-/t11-,12?,14-,18-,19-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+OMHSMPLRLNEBIB-DZUVZQJCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+417.15543

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H28ClNO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+417.88112

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)Cl)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C[C@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C)(C(C)Cl)O

+

+> <PUBCHEM_CACTVS_TPSA>

+113

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+417.15543

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  15  5

+14  32  3

+18  39  6

+12  2  6

+13  4  5

+

+$$$$
+10880125

+  CDK     0331162006

+

+ 38 38  0  0  0  0  0  0  0  0999 V2000

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+    2.2373   -0.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0156   -3.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.1774   -1.7773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  8 23  1  0  0  0  0 

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+ 10 26  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 12 13  2  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 27  1  0  0  0  0 

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+ 14 30  1  0  0  0  0 

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+ 15 32  1  0  0  0  0 

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+ 18 19  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10880125

+

+> <PUBCHEM_COMPOUND_CID>

+10880125

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+402

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADBThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgABBYAoQQGEAAG4ACIIYPUQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(4R,6Z)-4-acetoxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(4R,6Z)-4-acetyloxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(4R,6Z)-4-acetyloxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(4R,6Z)-4-acetyloxy-1-methyl-5-oxidanylidene-2,3,4,8-tetrahydroazocin-6-yl]methyl ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(4R,6Z)-4-acetoxy-5-keto-1-methyl-2,3,4,8-tetrahydroazocin-6-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H19NO5/c1-9(15)18-8-11-4-6-14(3)7-5-12(13(11)17)19-10(2)16/h4,12H,5-8H2,1-3H3/b11-4-/t12-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XGRHQDJECKKFTJ-CSXHZRMWSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+269.126323

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H19NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+269.29366

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=O)OCC1=CCN(CCC(C1=O)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=O)OC/C/1=C/CN(CC[C@H](C1=O)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+72.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+269.126323

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+19

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  6

+

+$$$$
+11111309

+  CDK     0331162006

+

+ 54 56  0  0  0  0  0  0  0  0999 V2000

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+ 15 17  2  0  0  0  0 

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+ 17 45  1  0  0  0  0 

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+ 19 23  1  0  0  0  0 

+ 20 24  2  0  0  0  0 

+ 20 47  1  0  0  0  0 

+ 21 24  1  0  0  0  0 

+ 21 48  1  0  0  0  0 

+ 22 25  1  0  0  0  0 

+ 22 49  1  0  0  0  0 

+ 23 26  2  0  0  0  0 

+ 23 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

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+ 25 52  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11111309

+

+> <PUBCHEM_COMPOUND_CID>

+11111309

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+478

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAQAAABQAAAHgAAAAAADBThmAYyAIMABACIAqBSAAKCAAAgAAAIiAFICMgIJjaAsRyGMAAm4AGIqYfUwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(6Z)-4-benzyloxy-6-(benzyloxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(6Z)-1-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,4,8-tetrahydroazocin-5-one

+

+> <PUBCHEM_IUPAC_NAME>

+(6Z)-1-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,4,8-tetrahydroazocin-5-one

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(6Z)-1-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,4,8-tetrahydroazocin-5-one

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(6Z)-4-benzoxy-6-(benzoxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H27NO3/c1-24-14-12-21(18-26-16-19-8-4-2-5-9-19)23(25)22(13-15-24)27-17-20-10-6-3-7-11-20/h2-12,22H,13-18H2,1H3/b21-12-

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PSMVQZFPMODBHB-MTJSOVHGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.1

+

+> <PUBCHEM_EXACT_MASS>

+365.199094

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H27NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+365.46538

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CN1CCC(C(=O)C(=CC1)COCC2=CC=CC=C2)OCC3=CC=CC=C3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CN1CCC(C(=O)/C(=C\C1)/COCC2=CC=CC=C2)OCC3=CC=CC=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+38.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+365.199094

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  17  8

+15  18  8

+17  20  8

+18  21  8

+19  22  8

+19  23  8

+20  24  8

+21  24  8

+22  25  8

+23  26  8

+25  27  8

+26  27  8

+6  30  3

+

+$$$$
+12304138

+  CDK     0331162006

+

+ 55 56  0  0  0  0  0  0  0  0999 V2000

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+    4.3801   -0.5861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.6730    0.1210    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+    2.7071   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7222    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9318    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 25 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 26 55  1  0  0  0  0 

+M  END

+> <cdk:Title>

+12304138

+

+> <PUBCHEM_COMPOUND_CID>

+12304138

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+613

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPebhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,10Z)-6-hydroxy-4-isopropyl-5,6,13-trimethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,10Z)-6-hydroxy-5,6,13-trimethyl-4-propan-2-yl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,10Z)-6-hydroxy-5,6,13-trimethyl-4-propan-2-yl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,10Z)-5,6,13-trimethyl-6-oxidanyl-4-propan-2-yl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,10Z)-6-hydroxy-4-isopropyl-5,6,13-trimethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H29NO6/c1-11(2)15-12(3)19(4,24)18(23)25-10-13-6-8-20(5)9-7-14(16(13)21)26-17(15)22/h6,11-12,14-15,24H,7-10H2,1-5H3/b13-6-/t12?,14-,15?,19?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MODJNYOZJNBECF-RFKTUILYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.6

+

+> <PUBCHEM_EXACT_MASS>

+367.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+367.43666

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)C(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)C1(C)O)C)C(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+367.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+18  42  5

+10  2  3

+8  12  3

+9  11  3

+

+$$$$
+14313730

+  CDK     0331162006

+

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+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+M  CHG  1   4  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+14313730

+

+> <PUBCHEM_COMPOUND_CID>

+14313730

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+698

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAECAAADVThgAYCCAMQBgCIAqDSCAKAAAAgAAAgCAFIAEgBBBYAoQQGUAAG4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-14-oxido-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-14-oxido-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-14-oxido-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,4Z,6R,7R,11Z)-4-ethylidene-6,7,14-trimethyl-14-oxidanidyl-7-oxidanyl-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-14-oxido-2,9-dioxa-14-azoniabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27NO7/c1-5-13-10-12(2)19(3,24)18(23)26-11-14-6-8-20(4,25)9-7-15(16(14)21)27-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-,20?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RWDHULWQIQFQPE-SXSXMYPRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+381.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+381.42018

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CC[N+](CCC(C2=O)OC1=O)(C)[O-])(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/C[N+](CC[C@H](C2=O)OC1=O)(C)[O-])(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+108

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+381.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  20  5

+13  33  6

+12  3  5

+8  4  3

+

+$$$$
+21606532

+  CDK     0331162006

+

+ 64 65  0  0  0  0  0  0  0  0999 V2000

+    3.7320   -0.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.2848   -0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5640   -0.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3609    0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6922   -1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8660    1.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4086   -2.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+ 12  1  1  6  0  0  0 

+  1 28  1  0  0  0  0 

+ 13  2  1  1  0  0  0 

+  2 30  1  0  0  0  0 

+  3 17  1  0  0  0  0 

+  3 24  1  0  0  0  0 

+  4 18  1  0  0  0  0 

+  4 23  1  0  0  0  0 

+  5 17  2  0  0  0  0 

+  6 22  2  0  0  0  0 

+  7 23  2  0  0  0  0 

+  8 28  2  0  0  0  0 

+  9 30  2  0  0  0  0 

+ 10 20  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 13  1  0  0  0  0 

+ 11 14  1  6  0  0  0 

+ 11 34  1  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 12 17  1  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 14 37  1  0  0  0  0 

+ 14 38  1  0  0  0  0 

+ 15 39  1  0  0  0  0 

+ 15 40  1  0  0  0  0 

+ 15 41  1  0  0  0  0 

+ 16 23  1  0  0  0  0 

+ 16 26  2  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 42  1  6  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 43  1  0  0  0  0 

+ 19 44  1  0  0  0  0 

+ 20 45  1  0  0  0  0 

+ 20 46  1  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 21 24  1  0  0  0  0 

+ 21 27  2  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 27  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 31  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 27 52  1  0  0  0  0 

+ 28 32  1  0  0  0  0 

+ 29 53  1  0  0  0  0 

+ 29 54  1  0  0  0  0 

+ 29 55  1  0  0  0  0 

+ 30 33  1  0  0  0  0 

+ 31 56  1  0  0  0  0 

+ 31 57  1  0  0  0  0 

+ 31 58  1  0  0  0  0 

+ 32 59  1  0  0  0  0 

+ 32 60  1  0  0  0  0 

+ 32 61  1  0  0  0  0 

+ 33 62  1  0  0  0  0 

+ 33 63  1  0  0  0  0 

+ 33 64  1  0  0  0  0 

+M  END

+> <cdk:Title>

+21606532

+

+> <PUBCHEM_COMPOUND_CID>

+21606532

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+890

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+10

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPebBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,4Z,5S,6S,7S,11Z)-7-acetoxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1R,4Z,5S,6S,7S,11Z)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,4Z,5S,6S,7S,11Z)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,4Z,5S,6S,7S,11Z)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1R,4Z,5S,6S,7S,11Z)-7-acetoxy-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H31NO9/c1-7-17-20(31-14(3)25)13(2)23(5,33-15(4)26)22(29)30-12-16-8-10-24(6)11-9-18(19(16)27)32-21(17)28/h7-8,13,18,20H,9-12H2,1-6H3/b16-8-,17-7-/t13-,18+,20-,23-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AXKQLQXZIOIGKA-QJLOSVKLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+465.199882

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H31NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+465.49354

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1C(C(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/[C@H]([C@@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+126

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+465.199882

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  6

+11  14  6

+18  42  6

+13  2  5

+

+$$$$
+21627985

+  CDK     0331162006

+

+ 62 63  0  0  0  0  0  0  0  0999 V2000

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+    2.8660   -0.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8680    2.0812    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.8569   -2.0118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.8228   -2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 30 59  1  0  0  0  0 

+ 31 60  1  0  0  0  0 

+ 31 61  1  0  0  0  0 

+ 31 62  1  0  0  0  0 

+M  END

+> <cdk:Title>

+21627985

+

+> <PUBCHEM_COMPOUND_CID>

+21627985

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+779

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+10

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,4S,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1R,4S,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,4S,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,4S,6R,7R,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1R,4S,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13?,16-,20-,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MPJBVZKNLCGQHF-BEZRETPRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+441.199882

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H31NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+441.47214

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+140

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+441.199882

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  1  5

+11  16  5

+13  2  5

+20  42  6

+15  5  3

+

+$$$$
+89233061

+  CDK     0331162006

+

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+ 28 63  1  0  0  0  0 

+M  END

+> <cdk:Title>

+89233061

+

+> <PUBCHEM_COMPOUND_CID>

+89233061

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+616

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAAD1ThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(4R,6Z)-4-methoxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl (3S)-4-[(2S)-2-(hydroxymethyl)-3-methyl-oxiran-2-yl]-2,2,3-trimethyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(3S)-4-[(2S)-2-(hydroxymethyl)-3-methyl-2-oxiranyl]-2,2,3-trimethylbutanoic acid [(4R,6Z)-4-methoxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(4R,6Z)-4-methoxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methyl (3S)-4-[(2S)-2-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2,3-trimethylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(4R,6Z)-4-methoxy-1-methyl-5-oxidanylidene-2,3,4,8-tetrahydroazocin-6-yl]methyl (3S)-4-[(2S)-2-(hydroxymethyl)-3-methyl-oxiran-2-yl]-2,2,3-trimethyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(3S)-2,2,3-trimethyl-4-[(2S)-3-methyl-2-methylol-oxiran-2-yl]butyric acid [(4R,6Z)-5-keto-4-methoxy-1-methyl-2,3,4,8-tetrahydroazocin-6-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H35NO6/c1-14(11-21(13-23)15(2)28-21)20(3,4)19(25)27-12-16-7-9-22(5)10-8-17(26-6)18(16)24/h7,14-15,17,23H,8-13H2,1-6H3/b16-7-/t14-,15?,17+,21-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CKYHJJCMFIYJTJ-STGNVAAESA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.4

+

+> <PUBCHEM_EXACT_MASS>

+397.246438

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H35NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+397.5057

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(O1)(CC(C)C(C)(C)C(=O)OCC2=CCN(CCC(C2=O)OC)C)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1[C@](O1)(C[C@H](C)C(C)(C)C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC)C)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+88.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+397.246438

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  15  5

+21  5  6

+8  12  6

+9  14  3

+

+$$$$
+91746989

+  CDK     0331162006

+

+ 59 61  0  0  0  0  0  0  0  0999 V2000

+    6.7888   -0.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2848   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7320   -1.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6922   -2.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0464    0.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3014   -0.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1362    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8660    0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.5299   -1.5153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    5.8228   -2.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.8660   -0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.4034    2.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6485    2.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6637    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.3100   -2.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+ 10  1  1  6  0  0  0 

+  1 11  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 20  1  0  0  0  0 

+ 14  3  1  6  0  0  0 

+  3 26  1  0  0  0  0 

+  4 15  2  0  0  0  0 

+  5 19  1  0  0  0  0 

+  5 25  1  0  0  0  0 

+  6 19  2  0  0  0  0 

+  7 22  2  0  0  0  0 

+  8 26  2  0  0  0  0 

+  9 23  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+  9 29  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 15  1  0  0  0  0 

+ 11 16  1  6  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 17  1  1  0  0  0 

+ 13 34  1  0  0  0  0 

+ 14 18  1  0  0  0  0 

+ 14 19  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 17 40  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+ 18 42  1  0  0  0  0 

+ 18 43  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 22  1  0  0  0  0 

+ 20 44  1  1  0  0  0 

+ 21 23  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 28  2  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 30  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 27 51  1  0  0  0  0 

+ 27 52  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+ 29 54  1  0  0  0  0 

+ 29 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+ 30 57  1  0  0  0  0 

+ 30 58  1  0  0  0  0 

+ 30 59  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91746989

+

+> <PUBCHEM_COMPOUND_CID>

+91746989

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+792

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,3'S,4R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1S,3'S,4R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-7-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,3'S,4R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,3'S,4R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-tris(oxidanylidene)spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1S,3'S,4R,6R,7S,11Z)-3,8,17-triketo-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13+,16+,20+,21-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RNNVXCSFOWGBQP-QJQPTZTOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+423.189317

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H29NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+423.45686

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C[C@@]2([C@@H](O2)C)C(=O)O[C@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@@]1(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+112

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+423.189317

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+11  16  6

+13  17  5

+20  44  5

+14  3  6

+

+$$$$
+91747000

+  CDK     0331162006

+

+ 67 68  0  0  0  0  0  0  0  0999 V2000

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+ 33 64  1  0  0  0  0 

+ 34 65  1  0  0  0  0 

+ 34 66  1  0  0  0  0 

+ 34 67  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747000

+

+> <PUBCHEM_COMPOUND_CID>

+91747000

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+883

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+11

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+1-[(1S,4R,6S,7S,11Z)-7-acetoxy-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid 1-[(1S,4R,6S,7S,11Z)-7-acetyloxy-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+1-[(1S,4R,6S,7S,11Z)-7-acetyloxy-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+1-[(1S,4R,6S,7S,11Z)-7-acetyloxy-6,7,14-trimethyl-4-oxidanyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid 1-[(1S,4R,6S,7S,11Z)-7-acetoxy-4-hydroxy-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-yl]ethyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H33NO10/c1-13-11-23(30,14(2)32-15(3)25)21(29)33-18-8-10-24(6)9-7-17(19(18)27)12-31-20(28)22(13,5)34-16(4)26/h7,13-14,18,30H,8-12H2,1-6H3/b17-7-/t13-,14?,18-,22-,23+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IVVHMCWHYZBIAK-LORUQHEYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+483.210446

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H33NO10

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+483.50882

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)OC(=O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C[C@](C(=O)O[C@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)(C(C)OC(=O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+146

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+483.210446

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  1  6

+12  17  6

+16  22  3

+14  2  5

+21  45  5

+

+$$$$
+91747001

+  CDK     0331162006

+

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+ 31 62  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747001

+

+> <PUBCHEM_COMPOUND_CID>

+91747001

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+779

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+10

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,4R,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1S,4R,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,4R,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,4R,6S,7S,11Z)-6,7,14-trimethyl-4-oxidanyl-4-[(1S)-1-oxidanylethyl]-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1S,4R,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MPJBVZKNLCGQHF-KRCXDFLOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+441.199882

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H31NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+441.47214

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C[C@](C(=O)O[C@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)([C@H](C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+140

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+441.199882

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  1  6

+11  16  6

+13  2  6

+20  42  5

+15  5  5

+

+$$$$
+91753267

+  CDK     0331162006

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

+    6.6221   -1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.2871    2.1608    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

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+    5.3171   -3.4668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.4326    2.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4326    3.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5558    3.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 12  1  0  0  0  0 

+  1 13  1  0  0  0  0 

+  2  9  1  0  0  0  0 

+  2 45  1  0  0  0  0 

+  3 17  1  0  0  0  0 

+  3 22  1  0  0  0  0 

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+  5 17  2  0  0  0  0 

+  6 19  2  0  0  0  0 

+  7 18  1  0  0  0  0 

+  7 21  1  0  0  0  0 

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+  8  9  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 25  1  0  0  0  0 

+  9 14  1  0  0  0  0 

+  9 17  1  0  0  0  0 

+ 10 13  1  0  0  0  0 

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+ 10 26  1  0  0  0  0 

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+ 12 16  1  0  0  0  0 

+ 12 19  1  0  0  0  0 

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+ 14 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

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+ 15 37  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 20 22  1  0  0  0  0 

+ 20 23  2  0  0  0  0 

+ 21 23  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91753267

+

+> <PUBCHEM_COMPOUND_CID>

+91753267

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+571

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPeZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1S,10Z)-6-hydroxy-4,5,6,13-tetramethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1S,10Z)-6-hydroxy-4,5,6,13-tetramethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione

+

+> <PUBCHEM_IUPAC_NAME>

+(1S,10Z)-6-hydroxy-4,5,6,13-tetramethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1S,10Z)-4,5,6,13-tetramethyl-6-oxidanyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1S,10Z)-6-hydroxy-4,5,6,13-tetramethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H25NO6/c1-10-11(2)17(3,22)16(21)23-9-12-5-7-18(4)8-6-13(14(12)19)24-15(10)20/h5,10-11,13,22H,6-9H2,1-4H3/b12-5-/t10?,11?,13-,17?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FOABCWZGJMZLSP-VFGDNGNNSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+339.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+339.3835

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(C(C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+339.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  15  3

+12  30  5

+9  2  3

+8  11  3

+

+$$$$
+91753269

+  CDK     0331162006

+

+ 46 48  0  0  0  0  0  0  0  0999 V2000

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+    3.9084   -1.5571    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+ 25 44  1  0  0  0  0 

+ 25 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91753269

+

+> <PUBCHEM_COMPOUND_CID>

+91753269

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+670

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYIoQQGEAAH4ACKIYPeZggOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H21NO7/c1-9-12-14(20)24-11-5-7-18(3)6-4-10(13(11)19)8-23-16(22)17(9,2)25-15(12)21/h4,9,11-12H,5-8H2,1-3H3/b10-4-/t9?,11-,12?,17?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LMDYPJAYQRYLOD-OUEBUOSRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+351.131802

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H21NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.35114

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C2C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(OC2=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C2C(=O)O[C@H]3CCN(C/C=C(\C3=O)/COC(=O)C1(OC2=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+99.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.131802

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  14  3

+11  16  3

+17  34  5

+9  13  3

+

+$$$$
+91753273

+  CDK     0331162006

+

+ 53 54  0  0  0  0  0  0  0  0999 V2000

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+ 22 45  1  0  0  0  0 

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+ 25 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91753273

+

+> <PUBCHEM_COMPOUND_CID>

+91753273

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+652

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAG4ACLIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1S,4E,6S,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1S,4E,6S,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_NAME>

+(1S,4E,6S,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1S,4E,6S,7R,11Z)-4-ethylidene-6,7,14-trimethyl-7-oxidanyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1S,4E,6S,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5+,14-6-/t12-,15-,19+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HPDHKHMHQGCNPE-MGFUESKGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.4

+

+> <PUBCHEM_EXACT_MASS>

+365.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+365.42078

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+365.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  5

+11  30  5

+8  13  6

+

+$$$$
+91753275

+  CDK     0331162006

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

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+ 20 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 21 23  1  0  0  0  0 

+ 22 23  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 26  2  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 27 50  1  0  0  0  0 

+ 27 51  1  0  0  0  0 

+ 27 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91753275

+

+> <PUBCHEM_COMPOUND_CID>

+91753275

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+730

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAQAAAAAAAAHgAAAAAAD1ThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYIoQQGEAAH4ACKIYPebggPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H25NO7/c1-5-19-11(2)18(3,27-17(19)24)15(22)25-10-12-6-8-20(4)9-7-13(14(12)21)26-16(19)23/h6,11,13H,5,7-10H2,1-4H3/b12-6-/t11-,13-,18?,19?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DEVNDOKWQVKIND-IRFFRYRHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.6

+

+> <PUBCHEM_EXACT_MASS>

+379.163102

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H25NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+379.4043

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC12C(C(C(=O)OCC3=CCN(CCC(C3=O)OC1=O)C)(OC2=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC12[C@H](C(C(=O)OC/C/3=C/CN(CC[C@@H](C3=O)OC1=O)C)(OC2=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+99.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+379.163102

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  12  3

+11  16  3

+19  40  5

+9  14  5

+

+$$$$
+100925969

+  CDK     0331162006

+

+ 59 60  0  0  0  0  0  0  0  0999 V2000

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+ 10  1  1  6  0  0  0 

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+  5 21  2  0  0  0  0 

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+  6 56  1  0  0  0  0 

+  7 26  2  0  0  0  0 

+  8 29  2  0  0  0  0 

+  9 14  1  0  0  0  0 

+  9 22  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 16  1  0  0  0  0 

+ 10 18  1  0  0  0  0 

+ 11 15  1  0  0  0  0 

+ 11 17  1  6  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 21  1  0  0  0  0 

+ 12 32  1  6  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 20  2  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 16 39  1  0  0  0  0 

+ 16 40  1  0  0  0  0 

+ 17 41  1  0  0  0  0 

+ 17 42  1  0  0  0  0 

+ 17 43  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 24  2  0  0  0  0 

+ 20 25  1  0  0  0  0 

+ 20 26  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 28  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 27 50  1  0  0  0  0 

+ 27 51  1  0  0  0  0 

+ 27 52  1  0  0  0  0 

+ 28 53  1  0  0  0  0 

+ 28 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 29 30  1  0  0  0  0 

+ 30 57  1  0  0  0  0 

+ 30 58  1  0  0  0  0 

+ 30 59  1  0  0  0  0 

+M  END

+> <cdk:Title>

+100925969

+

+> <PUBCHEM_COMPOUND_CID>

+100925969

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+786

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACKMYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1R,4E,6S,7S,11Z)-4-(1-hydroxyethyl)-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H29NO8/c1-12-10-16(13(2)23)19(26)29-17-7-9-22(5)8-6-15(18(17)25)11-28-20(27)21(12,4)30-14(3)24/h6,10,12-13,17,23H,7-9,11H2,1-5H3/b15-6-,16-10+/t12-,13?,17+,21-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BQKWXYCVRJKXIH-CCYMPKBISA-N

+

+> <PUBCHEM_EXACT_MASS>

+423.189317

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H29NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+423.45686

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1/C=C(/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)\C(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+119

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+423.189317

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+11  17  6

+12  32  6

+25  6  3

+

+$$$$
+101057317

+  CDK     0331162006

+

+ 64 65  0  0  0  0  0  0  0  0999 V2000

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+ 33 62  1  0  0  0  0 

+ 33 63  1  0  0  0  0 

+ 33 64  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101057317

+

+> <PUBCHEM_COMPOUND_CID>

+101057317

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+890

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+10

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAH4ACKIYPebBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,4E,5S,6S,7S,11E)-7-acetoxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1S,4E,5S,6S,7S,11E)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,4E,5S,6S,7S,11E)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,4E,5S,6S,7S,11E)-7-acetyloxy-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1S,4E,5S,6S,7S,11E)-7-acetoxy-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H31NO9/c1-7-17-20(31-14(3)25)13(2)23(5,33-15(4)26)22(29)30-12-16-8-10-24(6)11-9-18(19(16)27)32-21(17)28/h7-8,13,18,20H,9-12H2,1-6H3/b16-8+,17-7+/t13-,18-,20-,23-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AXKQLQXZIOIGKA-NKRHQRIGSA-N

+

+> <PUBCHEM_EXACT_MASS>

+465.199882

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H31NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+465.49354

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1C(C(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\[C@H]([C@@H]([C@](C(=O)OC/C/2=C\CN(CC[C@@H](C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+126

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+465.199882

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  6

+11  14  6

+18  42  5

+13  2  5

+

+$$$$
+101096098

+  CDK     0331162006

+

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+ 29 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101096098

+

+> <PUBCHEM_COMPOUND_CID>

+101096098

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+782

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAICAFIAEgJBBYAoQQGEAAG4ACKoYPUQAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(4Z,11E)-6,7,14-trimethyl-3,8,17-trioxo-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(4Z,11E)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(4Z,11E)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(4Z,11E)-4-ethenyl-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(4Z,11E)-3,8,17-triketo-6,7,14-trimethyl-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LIEIOJNANXUNDT-FDUMNAJNSA-N

+

+> <PUBCHEM_EXACT_MASS>

+405.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+405.44158

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C=C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1/C=C(\C(=O)OC2CCN(C/C=C(/C2=O)\COC(=O)C1(C)OC(=O)C)C)/C=C

+

+> <PUBCHEM_CACTVS_TPSA>

+99.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+405.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  20  3

+11  12  3

+9  15  3

+

+$$$$
+101297578

+  CDK     0331162006

+

+ 50 51  0  0  0  0  0  0  0  0999 V2000

+    5.1401    1.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101297578

+

+> <PUBCHEM_COMPOUND_CID>

+101297578

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+609

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADRThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAG4ACLIYPcbAxOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,4E,11E)-4-ethylidene-7-hydroxy-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,4E,11E)-4-ethylidene-7-hydroxy-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,4E,11E)-4-ethylidene-7-hydroxy-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,4E,11E)-4-ethylidene-6,14-dimethyl-7-oxidanyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,4E,11E)-4-ethylidene-7-hydroxy-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-4-12-9-11(2)15(20)18(23)24-10-13-5-7-19(3)8-6-14(16(13)21)25-17(12)22/h4-5,11,14-15,20H,6-10H2,1-3H3/b12-4+,13-5+/t11?,14-,15?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SBCVZQRQMVMRIC-JHEBOSOFSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC(C(C(=O)OC/C/2=C\CN(CC[C@H](C2=O)OC1=O)C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+13  3  3

+8  18  3

+9  27  6

+

+$$$$
+101360988

+  CDK     0331162006

+

+ 58 59  0  0  0  0  0  0  0  0999 V2000

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+ 21 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 28  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 27 29  1  0  0  0  0 

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+ 28 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+ 29 57  1  0  0  0  0 

+ 29 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101360988

+

+> <PUBCHEM_COMPOUND_CID>

+101360988

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+754

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAAAAAADVThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGEAAG4ACKIYPcbBxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,4Z,6R,7R,11E)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1R,4Z,6R,7R,11E)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,4Z,6R,7R,11E)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,4Z,6R,7R,11E)-4-ethylidene-6,7,14-trimethyl-3,8,17-tris(oxidanylidene)-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1R,4Z,6R,7R,11E)-4-ethylidene-3,8,17-triketo-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6-,16-7+/t13-,17-,21-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZOIAVVNLMDKOIV-BGLLDNMKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+407.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+407.45746

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C\CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+99.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+407.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  5

+14  39  6

+9  12  5

+

+$$$$
+101543954

+  CDK     0331162006

+

+ 54 56  0  0  0  0  0  0  0  0999 V2000

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+ 27 52  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101543954

+

+> <PUBCHEM_COMPOUND_CID>

+101543954

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+688

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBBBYAoQQGUAAH4ACLIYPebhgOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,4R,5S,6R,10Z)-6-hydroxy-4-isopropyl-6,13-dimethyl-spiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,4R,5S,6R,10Z)-6-hydroxy-6,13-dimethyl-4-propan-2-ylspiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,4R,5S,6R,10Z)-6-hydroxy-6,13-dimethyl-4-propan-2-ylspiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,4R,5S,6R,10Z)-6,13-dimethyl-6-oxidanyl-4-propan-2-yl-spiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,4R,5S,6R,10Z)-6-hydroxy-4-isopropyl-6,13-dimethyl-spiro[2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-5,2'-oxirane]-3,7,16-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H27NO7/c1-11(2)14-16(22)27-13-6-8-20(4)7-5-12(15(13)21)9-25-17(23)18(3,24)19(14)10-26-19/h5,11,13-14,24H,6-10H2,1-4H3/b12-5-/t13-,14+,18+,19-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UHPZGLQFPMMLRZ-UOQWQQDYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.3

+

+> <PUBCHEM_EXACT_MASS>

+381.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+381.42018

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C1C(=O)OC2CCN(CC=C(C2=O)COC(=O)C(C13CO3)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)[C@H]1C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]([C@@]13CO3)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+106

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+381.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  6

+10  13  5

+19  42  5

+12  2  6

+

+$$$$
+102059844

+  CDK     0331162006

+

+ 57 58  0  0  0  0  0  0  0  0999 V2000

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+ 27 54  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102059844

+

+> <PUBCHEM_COMPOUND_CID>

+102059844

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+677

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,4S,6R,7R,11E)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,4S,6R,7R,11E)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,4S,6R,7R,11E)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,4S,6R,7R,11E)-6,7,14-trimethyl-4,7-bis(oxidanyl)-4-[(1R)-1-oxidanylethyl]-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,4S,6R,7R,11E)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H29NO8/c1-11-9-19(26,12(2)21)17(24)28-14-6-8-20(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,21,25-26H,6-10H2,1-4H3/b13-5+/t11-,12-,14-,18-,19+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+OCDRLZFZBHZTKQ-HDOUFLNPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+399.189317

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H29NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+399.43546

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(/C2=O)\COC(=O)[C@]1(C)O)C)([C@@H](C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+134

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+399.189317

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  5

+10  15  5

+18  39  6

+13  3  5

+14  5  6

+

+$$$$
+102496937

+  CDK     0331162006

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+ 14 33  1  0  0  0  0 

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+ 14 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

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+ 18 39  1  0  0  0  0 

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+ 19 41  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

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+ 21 22  1  0  0  0  0 

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+ 25 48  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102496937

+

+> <PUBCHEM_COMPOUND_CID>

+102496937

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+713

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAQAACQAAAAHgAAAAAADxThgAYCCAMABACIAqDSCAKAAAAgAAAACAFIAEgABBYIoQQGEAAG4ACIIYPfznCvgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H25NO6/c1-11-9-14(21)19(3)17(24)26-13-6-8-20(4)7-5-12(15(13)22)10-25-16(23)18(11,19)2/h5,11,13H,6-10H2,1-4H3/b12-5-/t11-,13?,18-,19+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FLBKHRHEIDCQSK-ZIWUDARMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+363.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+363.4049

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=O)C2(C1(C(=O)OCC3=CCN(CCC(C3=O)OC2=O)C)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1CC(=O)[C@@]2([C@]1(C(=O)OC/C/3=C/CN(CCC(C3=O)OC2=O)C)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+90

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+363.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  16  5

+18  20  3

+8  13  5

+9  14  5

+

+$$$$
+102502161

+  CDK     0331162006

+

+ 60 61  0  0  0  0  0  0  0  0999 V2000

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+    7.7406    2.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.4628    0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+ 28 56  1  0  0  0  0 

+ 29 57  1  0  0  0  0 

+ 29 58  1  0  0  0  0 

+ 29 59  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102502161

+

+> <PUBCHEM_COMPOUND_CID>

+102502161

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+692

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAQAAAAAAAAHgAACAAADVThgAYCCAMABgCIAqDSCAKAAAAgAAAACAFIAEgBFBYAoQQGUAAH4ACLIYPc7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+methyl (2R,3R)-2-[(2R,3R)-3-hydroxy-4-[[(4R,6Z)-4-hydroxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-2,3-dimethyl-4-oxo-butyl]-3-methyl-oxirane-2-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R,3R)-2-[(2R,3R)-3-hydroxy-4-[[(4R,6Z)-4-hydroxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-2,3-dimethyl-4-oxobutyl]-3-methyl-2-oxiranecarboxylic acid methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+methyl (2R,3R)-2-[(2R,3R)-3-hydroxy-4-[[(4R,6Z)-4-hydroxy-1-methyl-5-oxo-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-2,3-dimethyl-4-oxobutyl]-3-methyloxirane-2-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+methyl (2R,3R)-2-[(2R,3R)-2,3-dimethyl-4-[[(4R,6Z)-1-methyl-4-oxidanyl-5-oxidanylidene-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-3-oxidanyl-4-oxidanylidene-butyl]-3-methyl-oxirane-2-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R,3R)-2-[(2R,3R)-3-hydroxy-4-[[(4R,6Z)-4-hydroxy-5-keto-1-methyl-2,3,4,8-tetrahydroazocin-6-yl]methoxy]-4-keto-2,3-dimethyl-butyl]-3-methyl-oxirane-2-carboxylic acid methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H31NO8/c1-12(10-20(13(2)29-20)18(25)27-5)19(3,26)17(24)28-11-14-6-8-21(4)9-7-15(22)16(14)23/h6,12-13,15,22,26H,7-11H2,1-5H3/b14-6-/t12-,13-,15-,19-,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VGYFUTQONZMGCT-UPLNTOHZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+413.204967

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H31NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+413.46204

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(O1)(CC(C)C(C)(C(=O)OCC2=CCN(CCC(C2=O)O)C)O)C(=O)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1[C@](O1)(C[C@@H](C)[C@](C)(C(=O)OC/C/2=C/CN(CC[C@H](C2=O)O)C)O)C(=O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+126

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+413.204967

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  12  6

+11  15  5

+13  17  5

+14  3  5

+24  7  5

+

+$$$$
+104764

+  CDK     0403162237

+

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+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+M  END

+> <cdk:Title>

+104764

+

+> <PUBCHEM_COMPOUND_CID>

+104764

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+525

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bJgLJvbAsZmHUAhn4AHb6Af69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H21NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,6,9,11,20-21H,5,7-8H2,1-3H3/t9-,11+,15+,16-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZONSVLURFASOJK-LLAGZRPASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.4

+

+> <PUBCHEM_EXACT_MASS>

+323.136887

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H21NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+323.34104

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CCN3C2=C(COC(=O)C(C1(C)O)(C)O)C=C3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@]1(C)O)(C)O)C=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+98

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+323.136887

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  18  5

+12  15  8

+15  23  8

+19  23  8

+8  2  5

+11  4  5

+7  12  8

+7  19  8

+9  24  6

+

+$$$$
+5281742

+  CDK     0403162237

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

+    4.5787    0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1188   -0.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.8660    0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.0000   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4255    0.8022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0785    0.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.1190    3.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6198    3.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.8660   -2.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3100   -0.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4631   -0.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6900   -1.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

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+  2 14  1  0  0  0  0 

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+ 15  3  1  6  0  0  0 

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+  5 18  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 11  1  0  0  0  0 

+  6 12  1  0  0  0  0 

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+  7  9  1  0  0  0  0 

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+  8 10  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  8 26  1  1  0  0  0 

+  9 13  1  0  0  0  0 

+  9 27  1  1  0  0  0 

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+ 12 13  1  0  0  0  0 

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+ 12 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 14 37  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 15 21  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 22  1  1  0  0  0 

+ 17 38  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 23  2  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281742

+

+> <PUBCHEM_COMPOUND_CID>

+5281742

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+560

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BTHCJHQOYFUIMG-REYNEDSXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.9

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2CCN3C2C(CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  22  5

+15  3  6

+7  25  5

+8  26  5

+9  27  5

+

+$$$$
+5281746

+  CDK     0403162237

+

+ 51 52  0  0  0  0  0  0  0  0999 V2000

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+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281746

+

+> <PUBCHEM_COMPOUND_CID>

+5281746

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+540

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-(hydroxymethyl)-2-butenoic acid [(1S,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylolbut-2-enoic acid [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5-/t14-,15-,16-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YMUQRQKYYOWGPN-SLEGRLQASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.8

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  6

+7  25  5

+8  14  6

+

+$$$$
+5281748

+  CDK     0403162237

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+ 27 48  1  0  0  0  0 

+ 28 49  1  0  0  0  0 

+ 28 50  1  0  0  0  0 

+ 28 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281748

+

+> <PUBCHEM_COMPOUND_CID>

+5281748

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+730

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADVzhngY+iJMMFACoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZ2HEAhm5gHa6Yf8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3/b13-5-/t11-,15+,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NTGIQQBAUYBEBF-ZCXFZNNUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+389.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+389.39912

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@H](CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+101

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+389.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  30  6

+12  15  8

+15  23  8

+10  2  6

+22  23  8

+8  12  8

+8  22  8

+9  17  5

+

+$$$$
+6440870

+  CDK     0403162237

+

+ 48 50  0  0  0  0  0  0  0  0999 V2000

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+ 25 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6440870

+

+> <PUBCHEM_COMPOUND_CID>

+6440870

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+576

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLNvbAsZmHUAhn4AHb6Yf4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,6,11,14,20,23H,5,7-10H2,1-2H3/b12-3-/t11-,14-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HEVMYCOMWSDUCL-UQLKVITLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=C3C(CCN3C=C2)OC1=O)(CO)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+98

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  19  5

+14  17  8

+16  17  8

+13  3  6

+7  16  8

+7  9  8

+8  26  5

+9  14  8

+

+$$$$
+6441180

+  CDK     0403162237

+

+ 48 50  0  0  0  0  0  0  0  0999 V2000

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+    2.5572    2.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7897   -0.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2018   -2.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6557   -1.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5369    0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964    2.6299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2496    1.1634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.5551    2.0922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.0964    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0765    2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9430    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964   -1.2808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.9430   -1.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    6.0318    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2496   -1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6401    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9430    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4030   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7897   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2360   -2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4030   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5369   -1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5370   -2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4430    0.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2597    1.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2907    3.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5238    3.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6333   -0.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2285    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8511   -2.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6481   -2.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2601    2.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3324    0.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7310   -0.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7164   -0.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964    0.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4764   -0.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7975   -2.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7976   -2.9152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6744   -2.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2823    2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8007   -2.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.9170   -2.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5370   -3.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1570   -2.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

+  1 23  1  0  0  0  0 

+  9  2  1  6  0  0  0 

+  2 43  1  0  0  0  0 

+  3 18  1  0  0  0  0 

+  3 21  1  0  0  0  0 

+ 14  4  1  6  0  0  0 

+  4 44  1  0  0  0  0 

+  5 21  2  0  0  0  0 

+  6 23  2  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 15  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 26  1  1  0  0  0 

+  9 11  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 12  2  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 17  1  0  0  0  0 

+ 12 18  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 13 20  1  1  0  0  0 

+ 13 30  1  0  0  0  0 

+ 14 21  1  0  0  0  0 

+ 14 22  1  0  0  0  0 

+ 15 17  2  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 32  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 18 35  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 24  2  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6441180

+

+> <PUBCHEM_COMPOUND_CID>

+6441180

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+590

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLNvLAsZmHUAhmwAHb6Yf4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-6,10,13,15,20,23H,7-9H2,1-3H3/b11-4+/t10-,13-,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AJPUVLCTVZSDCX-QZYMSODOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+349.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+349.37832

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=C3C(C(CN3C=C2)O)OC1=O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=C3[C@@H]([C@@H](CN3C=C2)O)OC1=O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+98

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+349.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  12  8

+12  17  8

+13  20  5

+15  17  8

+9  2  6

+14  4  6

+7  10  8

+7  15  8

+8  26  5

+

+$$$$
+168571

+  CDK     0403162237

+

+ 47 50  0  0  0  0  0  0  0  0999 V2000

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+    5.5220    0.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239    0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8668   -2.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0035   -2.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662   -0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4467    2.9878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    3.7899    1.5159    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6559    2.0160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.0529    2.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.4580    3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5220    1.5159    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.9423    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7899    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5370    1.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9970   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6310   -1.6912    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.1310   -0.8251    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.6310   -1.6912    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    2.9239   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6028   -1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4239   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6985   -2.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.2450    2.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5867    3.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8684    3.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2581    1.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.2883   -0.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.7403   -3.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3170   -2.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4180   -3.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3909   -2.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 11  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 21  1  0  0  0  0 

+  4 18  1  0  0  0  0 

+  4 46  1  0  0  0  0 

+  5 20  1  0  0  0  0 

+  5 47  1  0  0  0  0 

+  6 17  2  0  0  0  0 

+  7 21  2  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 15  1  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 16  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 22 37  1  0  0  0  0 

+ 22 38  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 23 40  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+M  END

+> <cdk:Title>

+168571

+

+> <PUBCHEM_COMPOUND_CID>

+168571

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+611

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAEgAAAWLAAAAsAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAH69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO7/c1-8-12(18)23-9-4-5-17-6-10-16(24-10,11(9)17)7-22-13(19)15(3,21)14(8,2)20/h8-11,20-21H,4-7H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HYJVJRUXRDRLNM-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.9

+

+> <PUBCHEM_EXACT_MASS>

+341.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+341.35632

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CCN3C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(=O)OC2CCN3C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4

+

+> <PUBCHEM_CACTVS_TPSA>

+109

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+341.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+7

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  25  3

+11  26  3

+13  29  3

+18  22  3

+19  36  3

+20  24  3

+9  15  3

+

+$$$$
+355833

+  CDK     0403162237

+

+ 48 49  0  0  0  0  0  0  0  0999 V2000

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+ 21 46  1  0  0  0  0 

+ 21 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+355833

+

+> <PUBCHEM_COMPOUND_CID>

+355833

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+388

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid (7-methylolpyrrolizidin-1-yl) ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H27NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h9-13,17-18,20H,4-8H2,1-3H3/t10-,11?,12?,13?,15+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VHBFIBCAIUIJQC-CEJAEVFISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+301.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+301.37858

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OC1CCN2C1C(CC2)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@](C(C)C)(C(=O)OC1CCN2C1C(CC2)CO)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+90.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+301.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  3  5

+18  5  6

+7  22  3

+8  23  3

+9  24  3

+

+$$$$
+5799962

+  CDK     0403162237

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

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+ 23 25  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+5799962

+

+> <PUBCHEM_COMPOUND_CID>

+5799962

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+584

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-(hydroxymethyl)-2-butenoic acid [7-[(E)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylolbut-2-enoic acid [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MUIDVKVQYZTVRF-QGVJZHQLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)/C(=C/C)/CO)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+90.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  3

+10  2  3

+8  9  3

+9  15  3

+

+$$$$
+38350

+  CDK     0403162237

+

+ 50 51  0  0  0  0  0  0  0  0999 V2000

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+  6  8  1  0  0  0  0 

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+ 10 30  1  0  0  0  0 

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+ 12 34  1  0  0  0  0 

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+ 13 36  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 16 18  2  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 17 19  2  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

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+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+38350

+

+> <PUBCHEM_COMPOUND_CID>

+38350

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+515

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCAAAAAAAAAAACAAIAEACBAIAoQAHEAAGAACQIQHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R,8R)-7-(3-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-methyl-2-butenoic acid [(1S,7R,8R)-7-(3-methyl-1-oxobut-2-enoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R,8R)-7-(3-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R,8R)-7-(3-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-methylbut-2-enoic acid [(1S,7R,8R)-7-(3-methylbut-2-enoyloxy)pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h9-10,14-15,18H,5-8,11H2,1-4H3/t14-,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CUJDQFVONFREPO-IIDMSEBBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.6

+

+> <PUBCHEM_EXACT_MASS>

+321.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+321.41128

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=CC(=O)OCC1CCN2C1C(CC2)OC(=O)C=C(C)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+321.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  6

+6  24  5

+7  13  6

+

+$$$$
+148320

+  CDK     0403162237

+

+ 56 61  0  0  0  0  0  0  0  0999 V2000

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+ 32 53  1  0  0  0  0 

+ 32 54  1  0  0  0  0 

+ 33 55  1  0  0  0  0 

+ 33 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+148320

+

+> <PUBCHEM_COMPOUND_CID>

+148320

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+748

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLEiQAwYAAAAAAWAEgBQAAAHgAAAAAADTzhmAcwDoMABACIAiDSCAACCAAkIAAIiAEOiMgfJjKEtRqnMSImwBGeqYf6/D7OIAABAAAAQABAAAIAAACAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S,8S)-7-(1,3-benzodioxole-5-carbonyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+1,3-benzodioxole-5-carboxylic acid [(1R,7S,8S)-7-[1,3-benzodioxol-5-yl(oxo)methoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S,8S)-7-(1,3-benzodioxole-5-carbonyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S,8S)-7-(1,3-benzodioxol-5-ylcarbonyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+piperonylic acid [(1R,7S,8S)-7-piperonyloyloxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C24H23NO8/c26-23(14-1-3-17-20(9-14)31-12-29-17)28-11-16-5-7-25-8-6-19(22(16)25)33-24(27)15-2-4-18-21(10-15)32-13-30-18/h1-4,9-10,16,19,22H,5-8,11-13H2/t16-,19-,22-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DTXIKKPANDFKRB-BPXKWBHBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.6

+

+> <PUBCHEM_EXACT_MASS>

+453.142367

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C24H23NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+453.44132

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CCC(C2C1COC(=O)C3=CC4=C(C=C3)OCO4)OC(=O)C5=CC6=C(C=C5)OCO6

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC[C@@H]([C@@H]2[C@@H]1COC(=O)C3=CC4=C(C=C3)OCO4)OC(=O)C5=CC6=C(C=C5)OCO6

+

+> <PUBCHEM_CACTVS_TPSA>

+92.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+453.142367

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  6

+10  34  5

+11  17  6

+20  22  8

+20  23  8

+21  25  8

+21  26  8

+22  24  8

+23  27  8

+24  28  8

+25  29  8

+26  30  8

+27  28  8

+29  31  8

+30  31  8

+

+$$$$
+148321

+  CDK     0403162237

+

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+ 39 74  1  0  0  0  0 

+M  END

+> <cdk:Title>

+148321

+

+> <PUBCHEM_COMPOUND_CID>

+148321

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+785

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+11

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYyDoMABACIAiDSCAACCAAkIAAAiAEOiMgPJzKEtRqHMSInwBWaqYf6/D7OIAABCAAAQABAAAIQAACAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3,4,5-trimethoxybenzoic acid [(1S,7R,8R)-7-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R,8R)-7-(3,4,5-trimethoxyphenyl)carbonyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3,4,5-trimethoxybenzoic acid [(1S,7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C28H35NO10/c1-32-20-11-17(12-21(33-2)25(20)36-5)27(30)38-15-16-7-9-29-10-8-19(24(16)29)39-28(31)18-13-22(34-3)26(37-6)23(14-18)35-4/h11-14,16,19,24H,7-10,15H2,1-6H3/t16-,19-,24-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JBPRIJMEDPQESJ-SWWFSWNPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.8

+

+> <PUBCHEM_EXACT_MASS>

+545.226096

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C28H35NO10

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+545.5782

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+COC1=CC(=CC(=C1OC)OC)C(=O)OCC2CCN3C2C(CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+COC1=CC(=CC(=C1OC)OC)C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+111

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+545.226096

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+39

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  1  6

+12  40  5

+13  19  6

+22  24  8

+22  25  8

+23  26  8

+23  27  8

+24  29  8

+25  28  8

+26  32  8

+27  31  8

+28  30  8

+29  30  8

+31  33  8

+32  33  8

+

+$$$$
+148322

+  CDK     0403162237

+

+ 54 55  0  0  0  0  0  0  0  0999 V2000

+    4.9344    0.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4299    0.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872    0.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0727   -1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1945    2.5020    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.1945    1.5020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    7.1407    1.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.2435    1.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.7244    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1407    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2435    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6557    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4514    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+   10.0297   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3601   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.6311    1.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1852    1.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1852    2.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6781    3.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8897    3.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4956    3.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7065    3.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1949    2.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1949    1.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8376    0.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4308   -0.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6689   -1.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2612   -1.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8607   -0.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3329   -1.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7396   -0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.2223   -2.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7705   -1.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1685   -2.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9498   -2.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4608    0.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5851    0.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5392   -0.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.8804   -2.8796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.6149   -2.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.1361   -1.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9004   -2.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9478   -3.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.8234   -3.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  8  1  1  6  0  0  0 

+  1 14  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  3 14  2  0  0  0  0 

+  4 16  2  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5 10  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6  8  1  0  0  0  0 

+  6 24  1  1  0  0  0 

+  7  9  1  0  0  0  0 

+  7 13  1  6  0  0  0 

+  7 25  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 26  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+  9 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 10 30  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 11 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 12 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 13 36  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 19 42  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+ 20 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 21 47  1  0  0  0  0 

+ 21 48  1  0  0  0  0 

+ 22 49  1  0  0  0  0 

+ 22 50  1  0  0  0  0 

+ 22 51  1  0  0  0  0 

+ 23 52  1  0  0  0  0 

+ 23 53  1  0  0  0  0 

+ 23 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+148322

+

+> <PUBCHEM_COMPOUND_CID>

+148322

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+421

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABIAgAAHAAAGAACQAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R,8R)-7-(3-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbutanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-methylbutanoic acid [(1S,7R,8R)-7-(3-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R,8R)-7-(3-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R,8R)-7-(3-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbutanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-methylbutyric acid [(1S,7R,8R)-7-isovaleryloxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H31NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h12-15,18H,5-11H2,1-4H3/t14-,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QWVIUEDBSBMREI-IIDMSEBBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.2

+

+> <PUBCHEM_EXACT_MASS>

+325.225308

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H31NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+325.44304

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)CC(=O)OCC1CCN2C1C(CC2)OC(=O)CC(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+325.225308

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  6

+6  24  5

+7  13  6

+

+$$$$
+151347

+  CDK     0403162237

+

+ 56 59  0  0  0  0  0  0  0  0999 V2000

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+    9.3599   -1.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4817    3.0804    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.4817    2.0804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    8.4279    1.7756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    6.5306    1.7714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+  8  1  1  6  0  0  0 

+  1 14  1  0  0  0  0 

+  2 13  1  0  0  0  0 

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+  3 14  2  0  0  0  0 

+  4 15  2  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5 10  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6  8  1  0  0  0  0 

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+  7  9  1  0  0  0  0 

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+  8 12  1  0  0  0  0 

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+  9 10  1  0  0  0  0 

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+ 11 37  1  0  0  0  0 

+ 11 38  1  0  0  0  0 

+ 12 39  1  0  0  0  0 

+ 12 40  1  0  0  0  0 

+ 13 41  1  0  0  0  0 

+ 13 42  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

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+ 16 44  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 45  1  0  0  0  0 

+ 17 46  1  0  0  0  0 

+ 18 20  2  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 19 22  2  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 20 47  1  0  0  0  0 

+ 21 25  2  0  0  0  0 

+ 21 48  1  0  0  0  0 

+ 22 27  1  0  0  0  0 

+ 22 49  1  0  0  0  0 

+ 23 28  2  0  0  0  0 

+ 23 50  1  0  0  0  0 

+ 24 26  2  0  0  0  0 

+ 24 51  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 27 29  2  0  0  0  0 

+ 27 54  1  0  0  0  0 

+ 28 29  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+151347

+

+> <PUBCHEM_COMPOUND_CID>

+151347

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+553

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYwCIMABACIAiDSCAACAAAgAAAIiAEIAIgKIDKAlRCHIAAmwAGYiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R,8R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-phenylacetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-phenylacetic acid [(1S,7R,8R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R,8R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-phenylacetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R,8R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-phenylethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-phenylacetic acid [(1S,7R,8R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C24H27NO4/c26-22(15-18-7-3-1-4-8-18)28-17-20-11-13-25-14-12-21(24(20)25)29-23(27)16-19-9-5-2-6-10-19/h1-10,20-21,24H,11-17H2/t20-,21-,24-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ASOLKEKLKBMHPH-PQNGQFLHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.9

+

+> <PUBCHEM_EXACT_MASS>

+393.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C24H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+393.47548

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CCC(C2C1COC(=O)CC3=CC=CC=C3)OC(=O)CC4=CC=CC=C4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC[C@H]([C@H]2[C@H]1COC(=O)CC3=CC=CC=C3)OC(=O)CC4=CC=CC=C4

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+393.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  6

+18  20  8

+18  21  8

+19  22  8

+19  23  8

+20  24  8

+21  25  8

+22  27  8

+23  28  8

+24  26  8

+25  26  8

+27  29  8

+28  29  8

+6  30  5

+7  13  6

+

+$$$$
+151555

+  CDK     0403162237

+

+ 36 37  0  0  0  0  0  0  0  0999 V2000

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+    4.9074    1.9236    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.9074    0.9236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.8536    0.6189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.9563    0.6146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    6.4372    1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8536    2.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3685    1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1642   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6691   -0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.3601   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4319   -1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9084    0.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4661    0.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3439    0.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8980    1.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8980    1.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.6025    2.7953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2085    2.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4194    2.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9078    1.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9078    1.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5504   -0.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1437   -0.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7705   -1.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1685   -2.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9498   -1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3040   -2.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0386   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5598   -1.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  8  1  1  1  0  0  0 

+  1 14  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  3 14  2  0  0  0  0 

+  4 15  2  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5 10  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6  8  1  0  0  0  0 

+  6 18  1  6  0  0  0 

+  7  9  1  0  0  0  0 

+  7 13  1  6  0  0  0 

+  7 19  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 20  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 21  1  0  0  0  0 

+  9 22  1  0  0  0  0 

+ 10 23  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 16 31  1  0  0  0  0 

+ 16 32  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+M  END

+> <cdk:Title>

+151555

+

+> <PUBCHEM_COMPOUND_CID>

+151555

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+318

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAAIAAACAAIAgAAHAAAGAACQAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7S,8S)-7-acetoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1S,7S,8S)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7S,8S)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7S,8S)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1S,7S,8S)-7-acetoxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C12H19NO4/c1-8(14)16-7-10-3-5-13-6-4-11(12(10)13)17-9(2)15/h10-12H,3-7H2,1-2H3/t10-,11+,12+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XUSYKZKJBTZVED-WOPDTQHZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.7

+

+> <PUBCHEM_EXACT_MASS>

+241.131408

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C12H19NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+241.28356

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=O)OCC1CCN2C1C(CC2)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=O)OC[C@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+241.131408

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  5

+6  18  6

+7  13  6

+

+$$$$
+156034

+  CDK     0403162237

+

+ 47 49  0  0  0  0  0  0  0  0999 V2000

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+    4.6559    2.0160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+  7  8  1  0  0  0  0 

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+  7 23  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 20  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+M  END

+> <cdk:Title>

+156034

+

+> <PUBCHEM_COMPOUND_CID>

+156034

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+481

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACABYAgAAHQAAHIACQAAH49goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H25NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h9-13,20H,4-8H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HUXORIJETCKEAL-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+311.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+311.3734

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OCC2CCN3C2C(CC3)OC(=O)C(C1(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(=O)OCC2CCN3C2C(CC3)OC(=O)C(C1(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+311.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  20  3

+16  36  3

+17  37  3

+7  23  3

+8  24  3

+9  25  3

+

+$$$$
+162396

+  CDK     0403162237

+

+ 54 57  0  0  0  0  0  0  0  0999 V2000

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+ 17 42  1  0  0  0  0 

+ 18 43  1  0  0  0  0 

+ 18 44  1  0  0  0  0 

+ 19 45  1  0  0  0  0 

+ 19 46  1  0  0  0  0 

+ 20 22  1  0  0  0  0 

+ 21 23  1  0  0  0  0 

+ 22 24  2  0  0  0  0 

+ 22 25  1  0  0  0  0 

+ 23 26  2  0  0  0  0 

+ 23 27  1  0  0  0  0 

+ 24 28  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 29  2  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 26 31  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 27 32  2  0  0  0  0 

+ 27 50  1  0  0  0  0 

+ 28 30  2  0  0  0  0 

+ 28 51  1  0  0  0  0 

+ 29 30  1  0  0  0  0 

+ 29 52  1  0  0  0  0 

+ 31 33  2  0  0  0  0 

+ 31 53  1  0  0  0  0 

+ 32 33  1  0  0  0  0 

+ 32 54  1  0  0  0  0 

+M  CHG  1   5  -1

+M  CHG  1   7  -1

+M  CHG  1  10   1

+M  CHG  1  11   1

+M  END

+> <cdk:Title>

+162396

+

+> <PUBCHEM_COMPOUND_CID>

+162396

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+750

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB7PAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAEAAAADTzhmAYwyIMQRACJAiTSSwCCAAAkAgAoiAEIbMoKJjKAtZmHMQBmwAGY6Yf42SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-(4-nitrobenzoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-nitrobenzoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+4-nitrobenzoic acid [7-[(4-nitrophenyl)-oxomethoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-(4-nitrobenzoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-nitrobenzoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-(4-nitrophenyl)carbonyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-nitrobenzoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+4-nitrobenzoic acid [7-(4-nitrobenzoyl)oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H21N3O8/c26-21(14-1-5-17(6-2-14)24(28)29)32-13-16-9-11-23-12-10-19(20(16)23)33-22(27)15-3-7-18(8-4-15)25(30)31/h1-8,16,19-20H,9-13H2

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YIFUBWFNLLICJY-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.7

+

+> <PUBCHEM_EXACT_MASS>

+455.132865

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H21N3O8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+455.41744

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CCC(C2C1COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CCC(C2C1COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+148

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+455.132865

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+33

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  34  3

+13  35  3

+14  36  3

+22  24  8

+22  25  8

+23  26  8

+23  27  8

+24  28  8

+25  29  8

+26  31  8

+27  32  8

+28  30  8

+29  30  8

+31  33  8

+32  33  8

+

+$$$$
+178760

+  CDK     0403162237

+

+ 50 53  0  0  0  0  0  0  0  0999 V2000

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+    4.2653    1.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

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+ 25 27  1  0  0  0  0 

+ 27 47  1  0  0  0  0 

+ 27 48  1  0  0  0  0 

+ 27 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+178760

+

+> <PUBCHEM_COMPOUND_CID>

+178760

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+653

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB7OAAAAAAAAAAAAAAAAAAAAWLEgAAgAAAAAAAWAAABgAAAHgAACAAADBzhngY/gJMMFgCoAzV3dASCgCExAiAJ2CE4bNgLNuLAuZmPUAhnwAHb+Mfw8AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]oxy]-5-methyl-pyrimidin-4-one

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]oxy]-5-methyl-4-pyrimidinone

+

+> <PUBCHEM_IUPAC_NAME>

+1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]oxy]-5-methylpyrimidin-4-one

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+2-[[7-(hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]oxy]-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidin-4-one

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+1-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-5-methyl-2-[(7-methylol-2,3-dihydro-1H-pyrrolizin-1-yl)oxy]pyrimidin-4-one

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23N3O6/c1-10-7-21(15-6-12(24)14(9-23)26-15)18(19-17(10)25)27-13-3-5-20-4-2-11(8-22)16(13)20/h2,4,7,12-15,22-24H,3,5-6,8-9H2,1H3/t12-,13?,14+,15+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QTZDWEDIYGWFCN-LJKOUDNXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.8

+

+> <PUBCHEM_EXACT_MASS>

+377.158685

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23N3O6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+377.39172

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1=CN(C(=NC1=O)OC2CCN3C2=C(C=C3)CO)C4CC(C(O4)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1=CN(C(=NC1=O)OC2CCN3C2=C(C=C3)CO)[C@H]4C[C@@H]([C@H](O4)CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+377.158685

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+13  19  6

+14  33  3

+16  18  8

+18  22  8

+21  22  8

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+10  8  6

+8  20  8

+8  23  8

+9  20  8

+9  26  8

+

+$$$$
+188434

+  CDK     0403162237

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+188434

+

+> <PUBCHEM_COMPOUND_CID>

+188434

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+560

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/t12-,13-,14-,16-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KUYRTCOXLIWTED-BKQFBDTOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  23  5

+20  21  1

+15  3  5

+7  25  6

+8  26  6

+9  27  6

+

+$$$$
+194088

+  CDK     0403162237

+

+ 46 47  0  0  0  0  0  0  0  0999 V2000

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+ 22 46  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+M  END

+> <cdk:Title>

+194088

+

+> <PUBCHEM_COMPOUND_CID>

+194088

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+515

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CA4bNgKJuLAsZmHEAhmwAHY6Qfw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7R)-7-(3-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-methyl-2-butenoic acid [(7R)-7-(3-methyl-1-oxobut-2-enoxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7R)-7-(3-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7R)-7-(3-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-methylbut-2-enoic acid [(7R)-7-(3-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO4/c1-12(2)9-16(20)22-11-14-5-7-19-8-6-15(18(14)19)23-17(21)10-13(3)4/h5,7,9-10,15H,6,8,11H2,1-4H3/t15-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XZUVIHKTORWSNQ-OAHLLOKOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.1

+

+> <PUBCHEM_EXACT_MASS>

+317.162708

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+317.37952

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=CC(=O)OCC1=C2C(CCN2C=C1)OC(=O)C=C(C)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=CC(=O)OCC1=C2[C@@H](CCN2C=C1)OC(=O)C=C(C)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+57.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+317.162708

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  6

+10  12  8

+11  12  8

+5  11  8

+5  7  8

+7  10  8

+

+$$$$
+232738

+  CDK     0403162237

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

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+ 19 23  2  3  0  0  0 

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+ 22 44  1  0  0  0  0 

+ 23 25  1  0  0  0  0 

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+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+232738

+

+> <PUBCHEM_COMPOUND_CID>

+232738

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+584

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-(2-methylbut-2-enoyloxy)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-(hydroxymethyl)-2-butenoic acid [7-(2-methyl-1-oxobut-2-enoxy)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-(2-methylbut-2-enoyloxy)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-(2-methylbut-2-enoyloxy)-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-methylolbut-2-enoic acid [7-(2-methylbut-2-enoyloxy)-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MUIDVKVQYZTVRF-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+90.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  3

+10  28  3

+18  21  1

+19  23  1

+8  26  3

+9  27  3

+

+$$$$
+382065

+  CDK     0403162237

+

+ 51 52  0  0  0  0  0  0  0  0999 V2000

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+ 23 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+382065

+

+> <PUBCHEM_COMPOUND_CID>

+382065

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+540

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-(hydroxymethyl)-2-butenoic acid [(1S,7R)-7-(2-methyl-1-oxobut-2-enoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-methylolbut-2-enoic acid [(1S,7R)-7-(2-methylbut-2-enoyloxy)pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/t14-,15-,16?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YMUQRQKYYOWGPN-YGFGXBMJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.8

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=CC)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  6

+17  20  1

+18  22  1

+7  6  3

+8  14  6

+

+$$$$
+419279

+  CDK     0403162237

+

+ 53 56  0  0  0  0  0  0  0  0999 V2000

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+ 30 51  1  0  0  0  0 

+M  CHG  1  12   1

+M  END

+> <cdk:Title>

+419279

+

+> <PUBCHEM_COMPOUND_CID>

+419279

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+835

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+11

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PYAAAAAAAAAAAAAAEgAAAWLAAAAsAAAAAAAWAAAAAAAAHwAACAAADXzhgBYCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAADABYAgAAHQAAHJgCTAAH69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23F3NO8/c1-8-12(23)29-9-4-5-22(13(24)18(19,20)21)6-10-17(30-10,11(9)22)7-28-14(25)16(3,27)15(8,2)26/h8-11,26-27H,4-7H2,1-3H3/q+1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DTXMRZDEXQCIEY-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+438.137576

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23F3NO8+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+438.37233

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4)C(=O)C(F)(F)F

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4)C(=O)C(F)(F)F

+

+> <PUBCHEM_CACTVS_TPSA>

+123

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+438.137576

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+8

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+27  10  3

+12  21  3

+13  20  3

+14  17  3

+15  16  3

+17  19  3

+24  28  3

+26  9  3

+

+$$$$
+442746

+  CDK     0403162237

+

+ 51 54  0  0  0  0  0  0  0  0999 V2000

+    6.3948   -0.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3352    2.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8229   -1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2218   -2.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0906    2.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8027    1.6598    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    3.6117    1.0721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.3021    0.1274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.4207    1.6598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    2.3080    0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1117    2.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1117    2.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2406    0.1977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.4068   -0.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.7507   -0.2030    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+    6.4255    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0694   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9090   -0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2994    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1331   -0.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6834    0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7016   -0.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3726   -0.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6889    1.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4340    0.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1765    3.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5053    2.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7182    2.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0469    3.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1680    0.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6170   -0.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8298   -1.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6244    1.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8087    0.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2599    0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3450    1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.7233   -0.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.6051   -2.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.3872   -1.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2438   -1.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 14  1  0  0  0  0 

+  1 15  1  0  0  0  0 

+  2  9  1  0  0  0  0 

+  2 22  1  0  0  0  0 

+  3 17  1  0  0  0  0 

+  3 20  1  0  0  0  0 

+  4 20  2  0  0  0  0 

+  5 22  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 11  1  0  0  0  0 

+  6 12  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 25  1  6  0  0  0 

+  8 10  1  0  0  0  0 

+  8 17  1  0  0  0  0 

+  8 26  1  6  0  0  0 

+  9 13  1  0  0  0  0 

+  9 27  1  6  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 18  1  0  0  0  0 

+ 14 19  1  0  0  0  0 

+ 14 21  1  1  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 20  1  0  0  0  0 

+ 15 23  1  6  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 24  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 41  1  0  0  0  0 

+ 19 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+442746

+

+> <PUBCHEM_COMPOUND_CID>

+442746

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+566

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLEgAAAAAAAAAAWAAAAAAAAHgAAAAAADXzhgAYCCAMABAAIAACQCAIAAAAAAAAAAAFIAAADABYAgAQHAAAHIACSAAH4/H7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-11-8-17(2)9-14(20)23-13-5-7-19-6-4-12(15(13)19)10-22-16(21)18(11,3)24-17/h11-13,15H,4-10H2,1-3H3/t11?,12-,13-,15-,17-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DNEINKNDPRUHLP-NDBJNJODSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.7

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC2(CC(=O)OC3CCN4C3C(CC4)COC(=O)C1(O2)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3[C@H](CC4)COC(=O)[C@@]1(O2)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+65.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  21  5

+15  23  6

+16  36  3

+7  25  6

+8  26  6

+9  27  6

+

+$$$$
+442749

+  CDK     0403162237

+

+ 68 70  0  0  0  0  0  0  0  0999 V2000

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+    4.1655    0.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1262    0.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3632    0.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4493   -2.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0894   -0.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6740   -3.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1068    3.5710    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.8976    2.5992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+ 19 25  1  1  0  0  0 

+ 19 45  1  0  0  0  0 

+ 20 26  1  0  0  0  0 

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+ 20 46  1  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

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+ 24 29  1  6  0  0  0 

+ 24 51  1  0  0  0  0 

+ 25 30  1  0  0  0  0 

+ 25 31  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 26 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+ 27 57  1  0  0  0  0 

+ 27 58  1  0  0  0  0 

+ 29 60  1  0  0  0  0 

+ 29 61  1  0  0  0  0 

+ 29 62  1  0  0  0  0 

+ 30 63  1  0  0  0  0 

+ 30 64  1  0  0  0  0 

+ 30 65  1  0  0  0  0 

+ 31 66  1  0  0  0  0 

+ 31 67  1  0  0  0  0 

+ 31 68  1  0  0  0  0 

+M  END

+> <cdk:Title>

+442749

+

+> <PUBCHEM_COMPOUND_CID>

+442749

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+693

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAH70AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H37NO7/c1-13(2)17-10-19(25)29-12-16-6-8-24-9-7-18(21(16)24)31-22(27)23(28,14(3)4)11-20(26)30-15(17)5/h13-18,21,28H,6-12H2,1-5H3/t15-,16-,17-,18-,21-,23+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IWRWQFWNXAFSBO-PECIFMGASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.8

+

+> <PUBCHEM_EXACT_MASS>

+439.257003

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H37NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+439.54238

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(CC(=O)OCC2CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)C(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1[C@H](CC(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)C(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+439.257003

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  33  5

+11  34  6

+19  25  5

+24  29  6

+18  3  5

+9  32  6

+

+$$$$
+496831

+  CDK     0403162237

+

+ 40 42  0  0  0  0  0  0  0  0999 V2000

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+    6.6236   -3.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  1 10  1  0  0  0  0 

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+  4 18  1  0  0  0  0 

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+  6 16  2  0  0  0  0 

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+ 11 28  1  0  0  0  0 

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+ 12 30  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 17 19  2  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 18 33  1  0  0  0  0 

+ 18 34  1  0  0  0  0 

+ 18 35  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

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+ 20 22  2  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 21 23  2  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 22 23  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 23 40  1  0  0  0  0 

+M  END

+> <cdk:Title>

+496831

+

+> <PUBCHEM_COMPOUND_CID>

+496831

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+501

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADTzhmAYyCIMABgCIAiHSGAICAAAkAAAIiAFICMgKNj6AtRiHcQAn5gGYqYf/3CLOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+methyl 7-benzoyloxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+7-benzoyloxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+methyl 7-benzoyloxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+methyl 2-oxidanyl-3-oxidanylidene-7-(phenylcarbonyloxy)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+7-benzoyloxy-2-hydroxy-3-keto-pyrrolizidine-1-carboxylic acid methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H17NO6/c1-22-16(21)11-12-10(7-8-17(12)14(19)13(11)18)23-15(20)9-5-3-2-4-6-9/h2-6,10-13,18H,7-8H2,1H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QKGZHELRJBIBHD-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+319.105587

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H17NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+319.30928

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+COC(=O)C1C2C(CCN2C(=O)C1O)OC(=O)C3=CC=CC=C3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+COC(=O)C1C2C(CCN2C(=O)C1O)OC(=O)C3=CC=CC=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+93.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+319.105587

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+7

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  26  3

+13  31  3

+17  19  8

+17  20  8

+19  21  8

+20  22  8

+21  23  8

+22  23  8

+8  24  3

+9  25  3

+

+$$$$
+526539

+  CDK     0403162237

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+ 15 22  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 23  1  0  0  0  0 

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+ 19 40  1  0  0  0  0 

+ 20 21  2  3  0  0  0 

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+ 21 24  1  0  0  0  0 

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+ 23 47  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+526539

+

+> <PUBCHEM_COMPOUND_CID>

+526539

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+560

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KUYRTCOXLIWTED-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  22  3

+17  38  3

+20  21  1

+7  25  3

+8  26  3

+9  27  3

+

+$$$$
+4484072

+  CDK     0403162237

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+ 28 49  1  0  0  0  0 

+ 28 50  1  0  0  0  0 

+ 28 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+4484072

+

+> <PUBCHEM_COMPOUND_CID>

+4484072

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+730

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADVzhngY+iJMMFACoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZ2HEAhm5gHa6Yf8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NTGIQQBAUYBEBF-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+389.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+389.39912

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+101

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+389.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  18  3

+11  30  3

+12  15  8

+15  23  8

+20  25  1

+22  23  8

+8  12  8

+8  22  8

+9  29  3

+

+$$$$
+4484073

+  CDK     0403162237

+

+ 65 66  0  0  0  0  0  0  0  0999 V2000

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+ 34 63  1  0  0  0  0 

+ 34 64  1  0  0  0  0 

+ 34 65  1  0  0  0  0 

+M  END

+> <cdk:Title>

+4484073

+

+> <PUBCHEM_COMPOUND_CID>

+4484073

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+883

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[5-acetoxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(3-methylbut-2-enoyloxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-[(3-methyl-1-oxobut-2-enoxy)methyl]-2-butenoic acid [5-acetyloxy-7-(2-methyl-1-oxobut-2-enoxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[5-acetyloxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(3-methylbut-2-enoyloxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[5-acetyloxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(3-methylbut-2-enoyloxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-(3-methylbut-2-enoyloxymethyl)but-2-enoic acid [5-acetoxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C25H31NO8/c1-7-16(5)24(29)34-20-12-21(33-17(6)27)26-10-9-19(23(20)26)14-32-25(30)18(8-2)13-31-22(28)11-15(3)4/h7-11,20-21H,12-14H2,1-6H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DZBWFFPQOFEYIE-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.4

+

+> <PUBCHEM_EXACT_MASS>

+473.204967

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C25H31NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+473.51554

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C=C(C)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C(C)C(=O)OC1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C=C(C)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+110

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+473.204967

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  35  3

+11  36  3

+13  14  8

+14  16  8

+15  16  8

+20  24  1

+25  28  1

+9  13  8

+9  15  8

+

+$$$$
+5232043

+  CDK     0403162237

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5232043

+

+> <PUBCHEM_COMPOUND_CID>

+5232043

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+511

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABIAgAQHQAAGAACTAAH4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H27NO6/c1-10-8-13(22-3)15(19)24-12-5-7-18-6-4-11(14(12)18)9-23-16(20)17(10,2)21/h10-14,21H,4-9H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+APEVLCBIHKRDIY-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+341.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+341.39938

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(C(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC1CC(C(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+85.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+341.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  27  3

+16  38  3

+18  23  3

+19  39  3

+8  25  3

+9  26  3

+

+$$$$
+5281722

+  CDK     0403162237

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

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+    1.4631   -0.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  1 10  1  0  0  0  0 

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+ 16 19  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 23  2  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 24  2  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 23 25  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281722

+

+> <PUBCHEM_COMPOUND_CID>

+5281722

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+629

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbMYP4/B5OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,12-15,20,23H,2,5-9H2,1,3H3/b11-4-/t12-,13+,14+,15+,18+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MCWACAVORNFEFS-HMNNQIDUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/CC(=C)[C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  5

+11  2  5

+18  5  6

+8  26  5

+9  27  5

+

+$$$$
+5281745

+  CDK     0403162237

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

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+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

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+ 17 22  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 23  1  1  0  0  0 

+ 18 39  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 24  2  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281745

+

+> <PUBCHEM_COMPOUND_CID>

+5281745

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+590

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YEXVXKIMPBHRQR-VFQWDWSUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  5

+18  23  5

+11  2  5

+17  4  6

+8  26  5

+9  27  5

+

+$$$$
+5281749

+  CDK     0403162237

+

+ 65 66  0  0  0  0  0  0  0  0999 V2000

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+    7.8184   -2.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.9402    1.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9892   -0.0034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+ 34 63  1  0  0  0  0 

+ 34 64  1  0  0  0  0 

+ 34 65  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5281749

+

+> <PUBCHEM_COMPOUND_CID>

+5281749

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+883

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-[(3-methyl-1-oxobut-2-enoxy)methyl]-2-butenoic acid [(5S,7R)-5-acetyloxy-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-(3-methylbut-2-enoyloxymethyl)but-2-enoic acid [(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C25H31NO8/c1-7-16(5)24(29)34-20-12-21(33-17(6)27)26-10-9-19(23(20)26)14-32-25(30)18(8-2)13-31-22(28)11-15(3)4/h7-11,20-21H,12-14H2,1-6H3/b16-7+,18-8+/t20-,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DZBWFFPQOFEYIE-LSKSLASESA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.4

+

+> <PUBCHEM_EXACT_MASS>

+473.204967

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C25H31NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+473.51554

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C=C(C)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1C[C@@H](N2C1=C(C=C2)COC(=O)/C(=C/C)/COC(=O)C=C(C)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+110

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+473.204967

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+13  14  8

+14  16  8

+15  16  8

+11  2  6

+9  13  8

+9  15  8

+

+$$$$
+5320938

+  CDK     0403162237

+

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+ 22 46  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5320938

+

+> <PUBCHEM_COMPOUND_CID>

+5320938

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+481

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABIAgAAHQAAGAACTAAH69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H25NO5/c1-9-10(2)16(3,20)15(19)21-8-11-4-6-17-7-5-12(13(11)17)22-14(9)18/h9-13,20H,4-8H2,1-3H3/t9-,10+,11-,12-,13-,16-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GXAPLLMJHZBIPX-TYKAWROJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+311.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+311.3734

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(C(=O)OCC2CCN3C2C(CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1[C@@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+311.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  20  6

+16  21  5

+17  3  5

+7  23  6

+8  24  5

+9  25  6

+

+$$$$
+5321137

+  CDK     0403162237

+

+ 51 52  0  0  0  0  0  0  0  0999 V2000

+    4.6802    0.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1756   -0.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0329    0.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8184   -1.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.1112   -0.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9402    2.3606    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.9402    1.3606    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    6.8865    1.0559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.9892    1.0516    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    7.4701    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8865    2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9892    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4014    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1971    0.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7020   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4863   -1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3930   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4648   -1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0621   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4149   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.1326   -0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7755   -2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1058   -2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.7540   -2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9414    0.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7262    0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1497    0.9186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9309    1.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9309    2.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4238    2.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6354    3.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2414    3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4522    2.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9406    2.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9406    1.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5833    0.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1766   -0.5143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6014   -2.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4770   -2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5229   -1.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3639    0.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6063   -0.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3614   -2.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5162   -2.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.9142   -2.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6955   -2.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.6261   -3.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.3606   -2.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.8818   -1.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.5252   -0.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 15  1  0  0  0  0 

+  2 14  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  3 15  2  0  0  0  0 

+  4 16  2  0  0  0  0 

+  5 21  1  0  0  0  0 

+  5 51  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 11  1  0  0  0  0 

+  6 12  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 25  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  8 26  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 14 37  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 20  2  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 22  2  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5321137

+

+> <PUBCHEM_COMPOUND_CID>

+5321137

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+540

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-(hydroxymethyl)-2-butenoic acid [7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylolbut-2-enoic acid [7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YMUQRQKYYOWGPN-QGVJZHQLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.8

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  25  3

+8  26  3

+9  27  3

+

+$$$$
+5352420

+  CDK     0403162237

+

+ 51 52  0  0  0  0  0  0  0  0999 V2000

+    4.9344    0.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4299   -0.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872    0.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0727   -1.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.3654   -0.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1945    2.3606    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.1945    1.3606    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    7.1407    1.0559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.2435    1.0516    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    7.7244    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1407    2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2435    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6557    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4514    0.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.7406   -1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.7772   -1.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  1  9  1  0  0  0  0 

+  1 15  1  0  0  0  0 

+  2 14  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  3 15  2  0  0  0  0 

+  4 16  2  0  0  0  0 

+  5 21  1  0  0  0  0 

+  5 51  1  0  0  0  0 

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+  6 12  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 25  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  8 26  1  0  0  0  0 

+  9 13  1  0  0  0  0 

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+ 13 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 14 37  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 20  2  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 22  2  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 22 24  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

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+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5352420

+

+> <PUBCHEM_COMPOUND_CID>

+5352420

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+540

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-(hydroxymethyl)-2-butenoic acid [7-[(Z)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylolbut-2-enoic acid [7-[(Z)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YMUQRQKYYOWGPN-JBWWEBJPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.8

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  25  3

+8  26  3

+9  27  3

+

+$$$$
+5916866

+  CDK     0403162237

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

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+ 24 48  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5916866

+

+> <PUBCHEM_COMPOUND_CID>

+5916866

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+590

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YEXVXKIMPBHRQR-NYYWCZLTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  14  3

+18  23  3

+11  2  3

+17  4  3

+8  7  3

+9  15  3

+

+$$$$
+6124067

+  CDK     0403162237

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+ 22 23  2  0  0  0  0 

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+ 23 44  1  0  0  0  0 

+ 25 27  1  0  0  0  0 

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+ 27 48  1  0  0  0  0 

+ 28 49  1  0  0  0  0 

+ 28 50  1  0  0  0  0 

+ 28 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6124067

+

+> <PUBCHEM_COMPOUND_CID>

+6124067

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+730

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADVzhngY+iJMMFACoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZ2HEAhm5gHa6Yf8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3/b13-5-

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NTGIQQBAUYBEBF-ACAGNQJTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+389.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+389.39912

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+101

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+389.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  18  3

+11  14  3

+12  15  8

+15  23  8

+22  23  8

+8  12  8

+8  22  8

+9  17  3

+

+$$$$
+6428018

+  CDK     0403162237

+

+ 50 51  0  0  0  0  0  0  0  0999 V2000

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+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6428018

+

+> <PUBCHEM_COMPOUND_CID>

+6428018

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+523

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCAAAAAAAAAAACAEIAEACBAIAoQAHEAAGAACQIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-methyl-2-butenoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylbut-2-enoic acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h5-6,14-16H,7-11H2,1-4H3/b12-5+,13-6+/t14-,15-,16?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XNVWZRLIZINRQU-JYXMWWJLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.1

+

+> <PUBCHEM_EXACT_MASS>

+321.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+321.41128

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC1CCN2C1C(CC2)OC(=O)C(=CC)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+321.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  6

+6  24  3

+7  13  6

+

+$$$$
+6428020

+  CDK     0403162237

+

+ 38 39  0  0  0  0  0  0  0  0999 V2000

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+ 17 38  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6428020

+

+> <PUBCHEM_COMPOUND_CID>

+6428020

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+327

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAHUAAGAACQIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-methyl-2-butenoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylbut-2-enoic acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3,10-12,15H,4-8H2,1-2H3/b9-3+/t10-,11-,12?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JVBOUYIVPAHNGB-JUUAVEPRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+239.152144

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H21NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+239.31074

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+239.152144

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  6

+5  18  3

+6  12  6

+

+$$$$
+6428026

+  CDK     0403162237

+

+ 38 39  0  0  0  0  0  0  0  0999 V2000

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+    6.1945    0.9538    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    7.1407    0.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.2435    0.6448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.7244    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1407    2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2435    2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6557    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4514   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563   -0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6473   -1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3164   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6691   -1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.1949    1.8687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1949    1.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.4308   -0.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6225   -1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8557   -2.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7313   -2.6691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7772   -1.7935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4775   -2.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4608   -0.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5851   -0.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5392   -1.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  7  1  1  6  0  0  0 

+  1 13  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 31  1  0  0  0  0 

+  3 13  2  0  0  0  0 

+  4  5  1  0  0  0  0 

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+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  7  1  0  0  0  0 

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+  6 12  1  6  0  0  0 

+  6 19  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

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+ 10 11  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

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+ 16 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6428026

+

+> <PUBCHEM_COMPOUND_CID>

+6428026

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+327

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAHUAAGAACQIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-methyl-2-butenoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylbut-2-enoic acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JVBOUYIVPAHNGB-UKOLHGAESA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+239.152144

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H21NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+239.31074

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+239.152144

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  6

+5  18  3

+6  12  6

+

+$$$$
+6428030

+  CDK     0403162237

+

+ 51 52  0  0  0  0  0  0  0  0999 V2000

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+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6428030

+

+> <PUBCHEM_COMPOUND_CID>

+6428030

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+540

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-(hydroxymethyl)-2-butenoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylolbut-2-enoic acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5-/t14-,15-,16?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YMUQRQKYYOWGPN-VVWDSEOUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.8

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C(=C\C)/CO

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  6

+7  25  3

+8  14  6

+

+$$$$
+6429060

+  CDK     0403162237

+

+ 48 49  0  0  0  0  0  0  0  0999 V2000

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+    8.0727   -1.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.6311    1.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1852    1.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1852    2.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.8897    3.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4956    3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7065    3.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1949    2.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1949    1.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8376    0.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4308   -0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4550   -0.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8557   -2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7313   -2.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7772   -1.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4775   -1.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4159   -2.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0092   -2.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.5392   -0.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.2009   -2.8366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+ 10  1  1  6  0  0  0 

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+ 15 36  1  0  0  0  0 

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+ 18 20  1  0  0  0  0 

+ 18 21  2  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 23  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6429060

+

+> <PUBCHEM_COMPOUND_CID>

+6429060

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+477

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFAYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S)-7-(2,3-dihydroxypropanoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-methyl-2-butenoic acid [(1R,7S)-7-[(2,3-dihydroxy-1-oxopropoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S)-7-(2,3-dihydroxypropanoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S)-7-[2,3-bis(oxidanyl)propanoyloxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylbut-2-enoic acid [(1R,7S)-7-(glyceroyloxymethyl)pyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H25NO6/c1-3-10(2)15(20)23-13-5-7-17-6-4-11(14(13)17)9-22-16(21)12(19)8-18/h3,11-14,18-19H,4-9H2,1-2H3/b10-3-/t11-,12?,13-,14?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UCZOPSUTRUWZNY-KLPBAQPCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+327.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+327.3728

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+327.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+19  37  3

+8  24  3

+9  15  6

+

+$$$$
+6429061

+  CDK     0403162237

+

+ 45 46  0  0  0  0  0  0  0  0999 V2000

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+ 15 17  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 20  2  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 19 22  2  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6429061

+

+> <PUBCHEM_COMPOUND_CID>

+6429061

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+499

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADBAIAoQAHEAAGAACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S)-7-(2-hydroxyprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-methyl-2-butenoic acid [(1R,7S)-7-[(2-hydroxy-1-oxoprop-2-enoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S)-7-(2-hydroxyprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S)-7-(2-oxidanylprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylbut-2-enoic acid [(1R,7S)-7-[(2-hydroxyacryloyl)oxymethyl]pyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO5/c1-4-10(2)15(19)22-13-6-8-17-7-5-12(14(13)17)9-21-16(20)11(3)18/h4,12-14,18H,3,5-9H2,1-2H3/b10-4-/t12-,13-,14?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LFJWMCVWUAPRBO-ILTOCZTMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.3

+

+> <PUBCHEM_EXACT_MASS>

+309.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+309.35752

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+309.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  6

+7  23  3

+8  14  6

+

+$$$$
+6429062

+  CDK     0403162237

+

+ 48 49  0  0  0  0  0  0  0  0999 V2000

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+    7.1766   -0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2007   -0.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+ 10  1  1  6  0  0  0 

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+  6 22  1  0  0  0  0 

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+  7  8  1  0  0  0  0 

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+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

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+  8 24  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 15  1  6  0  0  0 

+  9 25  1  0  0  0  0 

+ 10 14  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 21  2  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 21 23  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6429062

+

+> <PUBCHEM_COMPOUND_CID>

+6429062

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+477

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFAYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S)-7-(2,3-dihydroxypropanoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-methyl-2-butenoic acid [(1R,7S)-7-[(2,3-dihydroxy-1-oxopropoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S)-7-(2,3-dihydroxypropanoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S)-7-[2,3-bis(oxidanyl)propanoyloxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylbut-2-enoic acid [(1R,7S)-7-(glyceroyloxymethyl)pyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H25NO6/c1-3-10(2)15(20)23-13-5-7-17-6-4-11(14(13)17)9-22-16(21)12(19)8-18/h3,11-14,18-19H,4-9H2,1-2H3/b10-3+/t11-,12?,13-,14?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UCZOPSUTRUWZNY-YRFYIIOPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+327.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+327.3728

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+327.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+19  37  3

+8  24  3

+9  15  6

+

+$$$$
+6429063

+  CDK     0403162237

+

+ 45 46  0  0  0  0  0  0  0  0999 V2000

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+ 21 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6429063

+

+> <PUBCHEM_COMPOUND_CID>

+6429063

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+499

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADBAIAoQAHEAAGAACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S)-7-(2-hydroxyprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-methyl-2-butenoic acid [(1R,7S)-7-[(2-hydroxy-1-oxoprop-2-enoxy)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S)-7-(2-hydroxyprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S)-7-(2-oxidanylprop-2-enoyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylbut-2-enoic acid [(1R,7S)-7-[(2-hydroxyacryloyl)oxymethyl]pyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO5/c1-4-10(2)15(19)22-13-6-8-17-7-5-12(14(13)17)9-21-16(20)11(3)18/h4,12-14,18H,3,5-9H2,1-2H3/b10-4+/t12-,13-,14?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LFJWMCVWUAPRBO-CFASOPCYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.3

+

+> <PUBCHEM_EXACT_MASS>

+309.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+309.35752

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+309.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  6

+7  23  3

+8  14  6

+

+$$$$
+6440039

+  CDK     0403162237

+

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+ 30 31  1  0  0  0  0 

+ 30 57  1  0  0  0  0 

+ 31 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6440039

+

+> <PUBCHEM_COMPOUND_CID>

+6440039

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+660

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYwCIMABACIAiDSCAACAAAgAAAIiAAIAMgKJCKAsRCHMAAmgACYqYfw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-3-phenyl-2-propenoic acid [(1S,7R,8R)-7-[(E)-1-oxo-3-phenylprop-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-3-phenylacrylic acid [(1S,7R,8R)-7-[(E)-3-phenylacryloyl]oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C26H27NO4/c28-24(13-11-20-7-3-1-4-8-20)30-19-22-15-17-27-18-16-23(26(22)27)31-25(29)14-12-21-9-5-2-6-10-21/h1-14,22-23,26H,15-19H2/b13-11+,14-12+/t22-,23-,26-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IXWYFCPBLJYHAU-HANHJLQTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+4.9

+

+> <PUBCHEM_EXACT_MASS>

+417.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C26H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+417.49688

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CCC(C2C1COC(=O)C=CC3=CC=CC=C3)OC(=O)C=CC4=CC=CC=C4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC[C@H]([C@H]2[C@H]1COC(=O)/C=C/C3=CC=CC=C3)OC(=O)/C=C/C4=CC=CC=C4

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+417.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  6

+20  22  8

+20  23  8

+21  24  8

+21  25  8

+22  26  8

+23  27  8

+24  29  8

+25  30  8

+26  28  8

+27  28  8

+29  31  8

+30  31  8

+6  32  5

+7  13  6

+

+$$$$
+6441496

+  CDK     0403162237

+

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+    3.1570   -2.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  7  1  0  0  0  0 

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+ 13  3  1  6  0  0  0 

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+  6  8  1  0  0  0  0 

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+  7  9  1  0  0  0  0 

+  7 25  1  1  0  0  0 

+  8 12  2  0  0  0  0 

+  9 10  1  0  0  0  0 

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+  9 27  1  0  0  0  0 

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+ 10 29  1  0  0  0  0 

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+ 11 19  1  1  0  0  0 

+ 11 30  1  0  0  0  0 

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+ 12 17  1  0  0  0  0 

+ 13 20  1  0  0  0  0 

+ 13 21  1  0  0  0  0 

+ 14 18  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 16  2  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 18 23  2  0  0  0  0 

+ 19 37  1  0  0  0  0 

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+ 19 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

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+ 21 42  1  0  0  0  0 

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+ 23 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6441496

+

+> <PUBCHEM_COMPOUND_CID>

+6441496

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+560

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLJvLAsZmHUAhmwAHb6Yf4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,7,11,14,22H,6,8-10H2,1-3H3/b12-4+/t11-,14-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UFHUKMOBKQSATC-GVSRJGHBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.4

+

+> <PUBCHEM_EXACT_MASS>

+333.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+333.37892

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=C3C(CCN3C=C2)OC1=O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+77.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+333.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  19  5

+12  16  8

+15  16  8

+13  3  6

+6  15  8

+6  8  8

+7  25  5

+8  12  8

+

+$$$$
+6442293

+  CDK     0403162237

+

+ 57 59  0  0  0  0  0  0  0  0999 V2000

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+  7 21  2  0  0  0  0 

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+  8 14  1  0  0  0  0 

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+ 15 38  1  0  0  0  0 

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+ 16 40  1  0  0  0  0 

+ 17 23  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 24  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 25  1  1  0  0  0 

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+ 21 26  1  0  0  0  0 

+ 22 23  1  0  0  0  0 

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+ 22 43  1  0  0  0  0 

+ 23 27  2  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6442293

+

+> <PUBCHEM_COMPOUND_CID>

+6442293

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+690

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H29NO7/c1-5-13-8-11(2)20(4,25)19(24)26-10-14-16(27-12(3)22)9-21-7-6-15(17(14)21)28-18(13)23/h5,11,14-17,25H,6-10H2,1-4H3/b13-5-/t11-,14+,15-,16-,17-,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FUOIHFZKSQBMKK-XRKWPLKMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+395.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+395.44676

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)OC(=O)C)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+395.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  30  5

+11  31  5

+19  25  5

+12  2  5

+18  4  6

+9  29  5

+

+$$$$
+6442685

+  CDK     0403162237

+

+ 65 66  0  0  0  0  0  0  0  0999 V2000

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+    8.1756   -1.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.0329    2.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8184   -2.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.1112   -1.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.4683    0.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9402    1.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9892    0.1380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.9892    1.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+ 34 65  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6442685

+

+> <PUBCHEM_COMPOUND_CID>

+6442685

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+887

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-[[(E)-2-methyl-1-oxobut-2-enoxy]methyl]-2-butenoic acid [(5S,7R)-5-acetyloxy-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid [(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C25H31NO8/c1-7-15(4)23(28)31-13-18(9-3)25(30)32-14-19-10-11-26-21(33-17(6)27)12-20(22(19)26)34-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3/b15-7+,16-8+,18-9-/t20-,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DYLUSUNCJYDAKT-PCIXYTJNSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.1

+

+> <PUBCHEM_EXACT_MASS>

+473.204967

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C25H31NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+473.51554

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OC/C(=C/C)/C(=O)OCC1=C2[C@@H](C[C@@H](N2C=C1)OC(=O)C)OC(=O)/C(=C/C)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+110

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+473.204967

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+13  14  8

+14  16  8

+15  16  8

+11  2  6

+9  13  8

+9  15  8

+

+$$$$
+6442687

+  CDK     0403162237

+

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+ 34 63  1  0  0  0  0 

+ 34 64  1  0  0  0  0 

+ 34 65  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6442687

+

+> <PUBCHEM_COMPOUND_CID>

+6442687

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+887

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-[[(E)-2-methyl-1-oxobut-2-enoxy]methyl]-2-butenoic acid [(5S,7R)-5-acetyloxy-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid [(5S,7R)-5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C25H31NO8/c1-7-15(4)23(28)31-13-18(9-3)25(30)32-14-19-10-11-26-21(33-17(6)27)12-20(22(19)26)34-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3/b15-7+,16-8+,18-9+/t20-,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DYLUSUNCJYDAKT-IFWBSMHISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.1

+

+> <PUBCHEM_EXACT_MASS>

+473.204967

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C25H31NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+473.51554

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OC/C(=C\C)/C(=O)OCC1=C2[C@@H](C[C@@H](N2C=C1)OC(=O)C)OC(=O)/C(=C/C)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+110

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+473.204967

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+13  14  8

+14  16  8

+15  16  8

+11  2  6

+9  13  8

+9  15  8

+

+$$$$
+6445133

+  CDK     0403162237

+

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+ 29 60  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6445133

+

+> <PUBCHEM_COMPOUND_CID>

+6445133

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+647

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADFzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLJvbAsZmHUAhn4AHb6Yfw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(7S)-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoic acid [(7S)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(7S)-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(7S)-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-methoxyethyl]-3-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butyric acid [(7S)-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H31NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,10,14,16,25-26H,9,11-12H2,1-6H3/b13-7+/t14-,16-,21-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IAXLVILDXLCQDO-IYEGRXQXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+409.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+409.47334

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1=C(C=C2)COC(=O)C(C(C)OC)(C(C)(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@H]1CCN2C1=C(C=C2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+107

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+409.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  5

+10  15  8

+15  19  8

+17  19  8

+12  3  5

+16  5  5

+8  10  8

+8  17  8

+

+$$$$
+6912281

+  CDK     0403162237

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+    3.1570   -2.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

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+ 15  3  1  6  0  0  0 

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+  7  9  1  0  0  0  0 

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+  8 14  1  0  0  0  0 

+  8 26  1  1  0  0  0 

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+ 10 11  1  0  0  0  0 

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+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 14 37  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 15 21  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 22  1  1  0  0  0 

+ 17 38  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 23  2  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+6912281

+

+> <PUBCHEM_COMPOUND_CID>

+6912281

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+560

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4+/t11-,13-,14-,15-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BTHCJHQOYFUIMG-CDQUAFCBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.9

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2CCN3C2C(CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  22  5

+15  3  6

+7  25  5

+8  26  5

+9  27  5

+

+$$$$
+10086314

+  CDK     0403162237

+

+ 39 41  0  0  0  0  0  0  0  0999 V2000

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+    4.5472    2.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5472    1.0265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.4935    0.7217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.5962    0.7175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    6.0771    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4935    2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0084    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5962    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.7146   -3.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.4859   -1.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3220   -3.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9891   -2.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9072   -3.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  8  1  1  1  0  0  0 

+  1 15  1  0  0  0  0 

+  2 13  2  0  0  0  0 

+  3 14  1  0  0  0  0 

+  3 17  1  0  0  0  0 

+  4 14  2  0  0  0  0 

+  5 15  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 11  1  0  0  0  0 

+  6 13  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 23  1  1  0  0  0 

+  8 10  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  9 12  1  0  0  0  0 

+  9 14  1  1  0  0  0 

+  9 25  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 16 18  2  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 17 32  1  0  0  0  0 

+ 17 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 35  1  0  0  0  0 

+ 19 21  2  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 20 22  2  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10086314

+

+> <PUBCHEM_COMPOUND_CID>

+10086314

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+471

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAAAAAADTzhmAYyCIMABACIAiHSGAACAAAkAAAIiAEICMgKJjqAtRiHMQAmxgGYqYf/3CLOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+methyl (1S,7R,8S)-7-benzoyloxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1S,7R,8S)-7-benzoyloxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+methyl (1S,7R,8S)-7-benzoyloxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+methyl (1S,7R,8S)-3-oxidanylidene-7-(phenylcarbonyloxy)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1S,7R,8S)-7-benzoyloxy-3-keto-pyrrolizidine-1-carboxylic acid methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H17NO5/c1-21-16(20)11-9-13(18)17-8-7-12(14(11)17)22-15(19)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+,14-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BLPXTYJXRFGMQV-SCRDCRAPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+303.110673

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H17NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+303.30988

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+COC(=O)C1CC(=O)N2C1C(CC2)OC(=O)C3=CC=CC=C3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)C3=CC=CC=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+72.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+303.110673

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  5

+16  18  8

+16  19  8

+18  20  8

+19  21  8

+20  22  8

+21  22  8

+7  23  5

+9  14  5

+

+$$$$
+10344513

+  CDK     0403162237

+

+ 59 62  0  0  0  0  0  0  0  0999 V2000

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+    3.5000    0.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0388    1.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0388    0.1745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    7.0878   -0.1346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    8.9851   -0.1303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    9.5687    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9851    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5000    0.6745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+ 34 59  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10344513

+

+> <PUBCHEM_COMPOUND_CID>

+10344513

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+773

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYyCIMABACIAiHSGAICAAAkAAAIiAFICMgLJj6AtRyHMQAn5gGaqYf/3KLOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+methyl (1S,2R,7S,8R)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenyl-acetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1S,2R,7S,8R)-7-benzoyloxy-2-[(2S)-2-methoxy-1-oxo-2-phenylethoxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+methyl (1S,2R,7S,8R)-7-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+methyl (1S,2R,7S,8R)-2-[(2S)-2-methoxy-2-phenyl-ethanoyl]oxy-3-oxidanylidene-7-(phenylcarbonyloxy)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1S,2R,7S,8R)-7-benzoyloxy-3-keto-2-[(2S)-2-methoxy-2-phenyl-acetyl]oxy-pyrrolizidine-1-carboxylic acid methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C25H25NO8/c1-31-20(15-9-5-3-6-10-15)25(30)34-21-18(24(29)32-2)19-17(13-14-26(19)22(21)27)33-23(28)16-11-7-4-8-12-16/h3-12,17-21H,13-14H2,1-2H3/t17-,18-,19-,20-,21+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JXPIBNWRJNJPNQ-UQVNRYHBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.7

+

+> <PUBCHEM_EXACT_MASS>

+467.158017

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C25H25NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+467.4679

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+COC(C1=CC=CC=C1)C(=O)OC2C(C3C(CCN3C2=O)OC(=O)C4=CC=CC=C4)C(=O)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CO[C@@H](C1=CC=CC=C1)C(=O)O[C@@H]2[C@H]([C@@H]3[C@H](CCN3C2=O)OC(=O)C4=CC=CC=C4)C(=O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+108

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+467.158017

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  6

+10  35  6

+11  17  6

+15  2  5

+21  24  8

+21  25  8

+23  26  8

+23  27  8

+24  28  8

+25  29  8

+26  32  8

+27  33  8

+28  31  8

+29  31  8

+32  34  8

+33  34  8

+20  8  5

+

+$$$$
+10433214

+  CDK     0403162237

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+ 26 57  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 27 30  1  0  0  0  0 

+ 27 31  1  0  0  0  0 

+ 28 29  1  0  0  0  0 

+ 28 58  1  0  0  0  0 

+ 28 59  1  0  0  0  0 

+ 30 60  1  0  0  0  0 

+ 30 61  1  0  0  0  0 

+ 30 62  1  0  0  0  0 

+ 31 63  1  0  0  0  0 

+ 31 64  1  0  0  0  0 

+ 31 65  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10433214

+

+> <PUBCHEM_COMPOUND_CID>

+10433214

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+740

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+12

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACBBYAoQAHUAAHIACQIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-[(3-hydroxy-3-methyl-butanoyl)oxymethyl]but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-[(3-hydroxy-3-methyl-1-oxobutoxy)methyl]-2-butenoic acid [(1S,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-[(3-hydroxy-3-methylbutanoyl)oxymethyl]but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-[(3-methyl-3-oxidanyl-butanoyl)oxymethyl]but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-[(3-hydroxy-3-methyl-butanoyl)oxymethyl]but-2-enoic acid [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H35NO7/c1-6-15(3)21(26)31-18-9-11-24-10-8-17(20(18)24)14-30-22(27)16(7-2)13-29-19(25)12-23(4,5)28/h6-7,17-18,20,28H,8-14H2,1-5H3/b15-6-,16-7-/t17-,18-,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IFOJBJYZVQYKHB-HEWCMQNGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.3

+

+> <PUBCHEM_EXACT_MASS>

+437.241352

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H35NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+437.5265

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)COC(=O)CC(C)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/COC(=O)CC(C)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+437.241352

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  6

+10  16  6

+9  32  5

+

+$$$$
+10497165

+  CDK     0403162237

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+  1  9  1  0  0  0  0 

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+ 15  3  1  6  0  0  0 

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+ 12 13  1  0  0  0  0 

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+ 13 34  1  0  0  0  0 

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+ 14 36  1  0  0  0  0 

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+ 15 22  1  0  0  0  0 

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+ 17 23  1  1  0  0  0 

+ 17 38  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 21  2  0  0  0  0 

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+ 23 47  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10497165

+

+> <PUBCHEM_COMPOUND_CID>

+10497165

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+560

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/b11-9-/t12-,13+,14+,16+,18-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KUYRTCOXLIWTED-CBUSBSAZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  23  5

+15  3  6

+7  25  6

+8  26  5

+9  27  6

+

+$$$$
+10502318

+  CDK     0403162237

+

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+    4.2501   -1.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 15  1  0  0  0  0 

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+  2 22  1  0  0  0  0 

+  3 16  1  0  0  0  0 

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+  4 17  1  0  0  0  0 

+  4 18  1  0  0  0  0 

+  5 22  2  0  0  0  0 

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+  7  8  1  0  0  0  0 

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+  9 16  1  0  0  0  0 

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+ 10 14  1  0  0  0  0 

+ 10 29  1  6  0  0  0 

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+ 11 30  1  0  0  0  0 

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+ 12 14  1  0  0  0  0 

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+ 12 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

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+ 16 40  1  0  0  0  0 

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+ 17 20  1  0  0  0  0 

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+ 17 24  1  1  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 23  1  0  0  0  0 

+ 18 25  1  1  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 26  1  6  0  0  0 

+ 19 42  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

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+ 25 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 26 55  1  0  0  0  0 

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+10502318

+

+> <PUBCHEM_COMPOUND_CID>

+10502318

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+629

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAEAAAAAAAAAAAAAAAAAWLEgAAAAAAAAAAWAAAAAAAAHgIAAAAADXzhgEYCCAMABAAIAACQCAIAAAAAAAAAAAFIAAADABYAgAQHAAAHIACSAAH4/H7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H29ClNO5/c1-12-8-18(2)9-15(22)25-14-5-7-21(11-20)6-4-13(16(14)21)10-24-17(23)19(12,3)26-18/h12-14,16H,4-11H2,1-3H3/q+1/t12-,13-,14-,16-,18-,19+,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JJCDRTHMNMTXBJ-AXKYUECFSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.4

+

+> <PUBCHEM_EXACT_MASS>

+386.173426

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H29ClNO5+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+386.89026

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC2(CC(=O)OC3CC[N+]4(C3C(CC4)COC(=O)C1(O2)C)CCl)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CC[N@+]4([C@@H]3[C@H](CC4)COC(=O)[C@]1(O2)C)CCl)C

+

+> <PUBCHEM_CACTVS_TPSA>

+61.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+386.173426

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+7

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  29  6

+17  24  5

+18  25  5

+19  26  6

+7  15  6

+8  27  6

+9  28  6

+

+$$$$
+10572291

+  CDK     0403162237

+

+ 57 60  0  0  0  0  0  0  0  0999 V2000

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+  6 12  1  0  0  0  0 

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+ 12 36  1  0  0  0  0 

+ 12 37  1  0  0  0  0 

+ 13 38  1  0  0  0  0 

+ 13 39  1  0  0  0  0 

+ 14 40  1  0  0  0  0 

+ 14 41  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 19  1  0  0  0  0 

+ 15 20  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 21  1  6  0  0  0 

+ 16 42  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 18 43  1  0  0  0  0 

+ 18 44  1  0  0  0  0 

+ 20 45  1  0  0  0  0 

+ 20 46  1  0  0  0  0 

+ 20 47  1  0  0  0  0 

+ 21 48  1  0  0  0  0 

+ 21 49  1  0  0  0  0 

+ 21 50  1  0  0  0  0 

+ 22 23  1  0  0  0  0 

+ 22 51  1  0  0  0  0 

+ 22 52  1  0  0  0  0 

+ 23 24  2  0  0  0  0 

+ 23 25  1  0  0  0  0 

+ 24 26  1  0  0  0  0 

+ 24 53  1  0  0  0  0 

+ 25 27  2  0  0  0  0 

+ 25 54  1  0  0  0  0 

+ 26 28  2  0  0  0  0 

+ 26 55  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10572291

+

+> <PUBCHEM_COMPOUND_CID>

+10572291

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+590

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAAAAAADXzhmAYyCIMABACIAiDSCAICAAAgAAAIiAFICIgLJjKAsRyHMAAmwAGaqAf69ioOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H29NO5/c1-15-12-19(24)28-18-9-11-23-10-8-17(20(18)23)14-26-21(25)22(15,2)27-13-16-6-4-3-5-7-16/h3-7,15,17-18,20H,8-14H2,1-2H3/t15-,17?,18+,20+,22+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LCNPKRKJAWTVHU-RPUYZDEMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.8

+

+> <PUBCHEM_EXACT_MASS>

+387.204573

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H29NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+387.46936

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)OCC4=CC=CC=C4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]1(C)OCC4=CC=CC=C4

+

+> <PUBCHEM_CACTVS_TPSA>

+65.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+387.204573

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  21  6

+23  24  8

+23  25  8

+24  26  8

+25  27  8

+26  28  8

+27  28  8

+15  3  5

+7  29  6

+8  30  3

+9  31  6

+

+$$$$
+10717096

+  CDK     0403162237

+

+ 55 57  0  0  0  0  0  0  0  0999 V2000

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+    5.4458   -2.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7066   -2.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5752    2.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.3660    1.2781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.5000    0.7781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+    6.2320    0.7781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+ 26 53  1  0  0  0  0 

+ 26 54  1  0  0  0  0 

+ 26 55  1  0  0  0  0 

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+10717096

+

+> <PUBCHEM_COMPOUND_CID>

+10717096

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+623

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAEAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgIACAAADXzhgEYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H29ClNO5/c1-12-8-13(2)19(3,24)18(23)25-10-14-4-6-21(11-20)7-5-15(17(14)21)26-16(22)9-12/h9,13-15,17,24H,4-8,10-11H2,1-3H3/q+1/b12-9-/t13-,14-,15-,17-,19-,21?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LGHRCDVEZVROEB-DDYGGJQXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.2

+

+> <PUBCHEM_EXACT_MASS>

+386.173426

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H29ClNO5+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+386.89026

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CC(=O)OC2CC[N+]3(C2C(CC3)COC(=O)C1(C)O)CCl)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@H](CC3)COC(=O)[C@]1(C)O)CCl)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+72.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+386.173426

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  31  6

+20  25  6

+19  5  5

+7  15  3

+8  27  6

+9  28  5

+

+$$$$
+10738499

+  CDK     0403162237

+

+ 56 58  0  0  0  0  0  0  0  0999 V2000

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+ 27 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10738499

+

+> <PUBCHEM_COMPOUND_CID>

+10738499

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+659

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQQHEAAGgACaIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H29NO6/c1-12-9-13(2)20(4,27-14(3)22)19(24)25-11-15-5-7-21-8-6-16(18(15)21)26-17(23)10-12/h10,13,15-16,18H,5-9,11H2,1-4H3/b12-10-/t13-,15-,16-,18-,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SQXZSOKMIUYJBP-GWJCICOPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.1

+

+> <PUBCHEM_EXACT_MASS>

+379.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+379.44736

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+82.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+379.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  30  6

+18  24  6

+16  3  5

+8  28  6

+9  29  5

+

+$$$$
+10739462

+  CDK     0403162237

+

+ 57 59  0  0  0  0  0  0  0  0999 V2000

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+ 27 28  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+10739462

+

+> <PUBCHEM_COMPOUND_CID>

+10739462

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+705

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAEAAAADXzhgAYCCAMQBACIAiDSCAIAAAAgAAAgCAFIAEgDBBIAoQQHEAAGgACaIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H29NO7/c1-12-9-13(2)20(4,28-14(3)22)19(24)26-11-15-5-7-21(25)8-6-16(18(15)21)27-17(23)10-12/h10,13,15-16,18H,5-9,11H2,1-4H3/b12-10-/t13-,15-,16-,18-,20-,21?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZWSRKXMUQMZSQI-KIHUEXJLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.6

+

+> <PUBCHEM_EXACT_MASS>

+395.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+395.44676

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CC(=O)OC2CC[N+]3(C2C(CC3)COC(=O)C1(C)OC(=O)C)[O-])C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)[O-])/C

+

+> <PUBCHEM_CACTVS_TPSA>

+97

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+395.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  3

+10  30  5

+11  31  6

+20  25  6

+19  4  5

+9  29  6

+

+$$$$
+10787656

+  CDK     0403162237

+

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+ 29 60  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10787656

+

+> <PUBCHEM_COMPOUND_CID>

+10787656

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+705

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBoAoQAHUAAGgACbIQP42LOOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H31NO7/c1-12-7-13(2)21(3,26)20(25)28-11-14-9-15(10-17(23)27-4)22-6-5-16(19(14)22)29-18(24)8-12/h8,13-16,19,26H,5-7,9-11H2,1-4H3/b12-8-/t13-,14-,15-,16-,19-,21-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+REORBMULUMCELM-JFJOTHBMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.4

+

+> <PUBCHEM_EXACT_MASS>

+409.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+409.47334

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CC(=O)OC2CCN3C2C(CC3CC(=O)OC)COC(=O)C1(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](C[C@@H]3CC(=O)OC)COC(=O)[C@]1(C)O)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+409.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  31  5

+11  17  5

+13  35  6

+22  27  6

+21  6  5

+9  30  6

+

+$$$$
+11233017

+  CDK     0403162237

+

+ 52 55  0  0  0  0  0  0  0  0999 V2000

+    4.5743    0.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0698    0.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8344    2.5061    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.8344    1.5061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+    7.3931    1.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.8251    1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8251    2.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.1355    3.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.3599   -1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8942   -0.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5628   -1.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2556   -2.5241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.3936   -2.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.4775   -3.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.8407   -2.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.4194   -0.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.9226   -1.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  6  1  1  6  0  0  0 

+  1 12  1  0  0  0  0 

+  2 11  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  3  4  1  0  0  0  0 

+  3  8  1  0  0  0  0 

+  3  9  1  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  6  1  0  0  0  0 

+  4 26  1  1  0  0  0 

+  5  7  1  0  0  0  0 

+  5 11  1  6  0  0  0 

+  5 27  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 28  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 29  1  0  0  0  0 

+  7 30  1  0  0  0  0 

+  8 31  1  0  0  0  0 

+  8 32  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 33  1  0  0  0  0 

+  9 34  1  0  0  0  0 

+ 10 35  1  0  0  0  0 

+ 10 36  1  0  0  0  0 

+ 11 37  1  0  0  0  0 

+ 11 38  1  0  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 39  1  0  0  0  0 

+ 12 40  1  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 13 41  1  0  0  0  0 

+ 13 42  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 15 18  2  0  0  0  0 

+ 15 19  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 16 43  1  0  0  0  0 

+ 17 21  2  0  0  0  0 

+ 17 44  1  0  0  0  0 

+ 18 23  1  0  0  0  0 

+ 18 45  1  0  0  0  0 

+ 19 24  2  0  0  0  0 

+ 19 46  1  0  0  0  0 

+ 20 22  2  0  0  0  0 

+ 20 47  1  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 21 48  1  0  0  0  0 

+ 22 49  1  0  0  0  0 

+ 23 25  2  0  0  0  0 

+ 23 50  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11233017

+

+> <PUBCHEM_COMPOUND_CID>

+11233017

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+390

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6MAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgAAAAAADTzhmAYwAIMABACAAiBCAAACAAAgAAAIiAAICIgKJiKAsRiHMAAmwAGYqAfw0CIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,7S,8R)-1-benzyloxy-7-(benzyloxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,7S,8R)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,7S,8R)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,7S,8R)-1-phenylmethoxy-7-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,7S,8R)-1-benzoxy-7-(benzoxymethyl)pyrrolizidine

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H27NO2/c1-3-7-18(8-4-1)15-24-17-20-11-13-23-14-12-21(22(20)23)25-16-19-9-5-2-6-10-19/h1-10,20-22H,11-17H2/t20-,21-,22-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LOTLURLCPLQVRY-YPAWHYETSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.6

+

+> <PUBCHEM_EXACT_MASS>

+337.204179

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H27NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.45528

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CCC(C2C1COCC3=CC=CC=C3)OCC4=CC=CC=C4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC[C@H]([C@H]2[C@H]1COCC3=CC=CC=C3)OCC4=CC=CC=C4

+

+> <PUBCHEM_CACTVS_TPSA>

+21.7

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.204179

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  6

+14  16  8

+14  17  8

+15  18  8

+15  19  8

+16  20  8

+17  21  8

+18  23  8

+19  24  8

+20  22  8

+21  22  8

+23  25  8

+24  25  8

+4  26  5

+5  11  6

+

+$$$$
+11303112

+  CDK     0403162237

+

+ 40 42  0  0  0  0  0  0  0  0999 V2000

+    6.1057   -0.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3100    1.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3949   -1.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6106   -0.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2579   -1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8488    1.6546    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.8488    0.6546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.7951    0.3499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.8978    0.3456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.3100    1.1546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.8978    1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7951    1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3787    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5888   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0842   -0.8069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    7.7521   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.7306   -0.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0412   -1.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3734   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.3324    2.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.3444   -0.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.7511    0.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4238   -1.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.5882   -0.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1421   -2.5389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8998   -2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4190   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  8  1  1  6  0  0  0 

+  1 15  1  0  0  0  0 

+ 10  2  1  1  0  0  0 

+  2 31  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 19  1  0  0  0  0 

+  4 14  1  0  0  0  0 

+  4 40  1  0  0  0  0 

+  5 14  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 11  1  0  0  0  0 

+  6 12  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 20  1  6  0  0  0 

+  8 13  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 14  1  1  0  0  0 

+  9 22  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 23  1  0  0  0  0 

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+ 11 25  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 30  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 32  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11303112

+

+> <PUBCHEM_COMPOUND_CID>

+11303112

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+350

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAkAAAAAAAWAAAAAAAAHgAACAAADTzxgAcACAMABgAIAACQCAAAAAAAAAAAAAEIAAASEB4AgAAnQAAHIACUAAH++AoOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R,2R,7S,8R)-2-hydroxy-7-tetrahydropyran-2-yloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,2R,7S,8R)-2-hydroxy-7-(2-oxanyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid

+

+> <PUBCHEM_IUPAC_NAME>

+(1R,2R,7S,8R)-2-hydroxy-7-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R,2R,7S,8R)-7-(oxan-2-yloxy)-2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,2R,7S,8R)-2-hydroxy-7-tetrahydropyran-2-yloxy-pyrrolizidine-1-carboxylic acid

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H21NO5/c15-8-7-14-5-4-9(12(14)11(8)13(16)17)19-10-3-1-2-6-18-10/h8-12,15H,1-7H2,(H,16,17)/t8-,9-,10?,11-,12-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VXNQUPDVMMJUAB-VMDHPBBASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-1.8

+

+> <PUBCHEM_EXACT_MASS>

+271.141973

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H21NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+271.30954

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CCOC(C1)OC2CCN3C2C(C(C3)O)C(=O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CCOC(C1)O[C@H]2CCN3[C@@H]2[C@H]([C@H](C3)O)C(=O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+79.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+271.141973

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+19

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  6

+15  30  3

+10  2  5

+7  20  6

+9  14  5

+

+$$$$
+11369281

+  CDK     0403162237

+

+ 44 45  0  0  0  0  0  0  0  0999 V2000

+    6.7823   -0.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9865    1.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9344   -1.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5254    1.6590    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.5254    0.6590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.5743    0.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    6.4716    0.3542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.9865    1.1590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.5743    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4716    1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0552    1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7608   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.7393   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5546   -1.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9670    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9782   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5265   -0.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0127   -0.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0342   -0.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7051    1.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8265    2.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0374    2.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0090    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2206    2.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5161    0.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5161    1.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6765    1.6959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6114   -1.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3460   -1.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8671   -0.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9479   -1.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4267   -2.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1612   -1.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5737    0.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0948    0.7827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3603    0.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9998   -2.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5921   -1.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8711   -1.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -2.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  8  1  1  6  0  0  0 

+  1 14  1  0  0  0  0 

+  9  2  1  1  0  0  0 

+  2 30  1  0  0  0  0 

+  3 13  1  0  0  0  0 

+  3 18  1  0  0  0  0 

+  4 13  2  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5 10  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6  8  1  0  0  0  0 

+  6 20  1  6  0  0  0 

+  7  9  1  0  0  0  0 

+  7 13  1  1  0  0  0 

+  7 21  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+ 19 42  1  0  0  0  0 

+ 19 43  1  0  0  0  0 

+ 19 44  1  0  0  0  0 

+M  END

+> <cdk:Title>

+11369281

+

+> <PUBCHEM_COMPOUND_CID>

+11369281

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+339

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACEB4AgAAHQAAHIACQAAH+2AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+ethyl (1R,2R,7S,8R)-7-tert-butoxy-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R,2R,7S,8R)-2-hydroxy-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid ethyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+ethyl (1R,2R,7S,8R)-2-hydroxy-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+ethyl (1R,2R,7S,8R)-7-[(2-methylpropan-2-yl)oxy]-2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R,2R,7S,8R)-7-tert-butoxy-2-hydroxy-pyrrolizidine-1-carboxylic acid ethyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H25NO4/c1-5-18-13(17)11-9(16)8-15-7-6-10(12(11)15)19-14(2,3)4/h9-12,16H,5-8H2,1-4H3/t9-,10-,11-,12-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MNIXWHHTEZTIOY-BJDJZHNGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+271.178358

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H25NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+271.3526

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCOC(=O)C1C(CN2C1C(CC2)OC(C)(C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCOC(=O)[C@H]1[C@H](CN2[C@H]1[C@H](CC2)OC(C)(C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+59

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+271.178358

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+19

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  6

+9  2  5

+6  20  6

+7  13  5

+

+$$$$
+14287858

+  CDK     0403162237

+

+ 46 48  0  0  0  0  0  0  0  0999 V2000

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+    6.7897    0.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5205   -2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5369    0.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1678   -2.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6557   -1.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964    2.9785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2496    1.5120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.0964    2.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5551    2.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0765    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9430    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.6401    2.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9430    0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9430   -1.4210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.4030    0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2496   -1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.9028   -2.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.9170   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.1570   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3282   -3.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

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+  2 15  1  0  0  0  0 

+  2 21  1  0  0  0  0 

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+  8  9  1  0  0  0  0 

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+ 10 28  1  0  0  0  0 

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+ 12 14  1  0  0  0  0 

+ 12 15  1  0  0  0  0 

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+ 16 18  1  0  0  0  0 

+ 16 21  1  0  0  0  0 

+ 16 22  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 24  2  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 35  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 20 23  2  0  0  0  0 

+ 22 37  1  0  0  0  0 

+ 22 38  1  0  0  0  0 

+ 23 25  1  0  0  0  0 

+ 23 39  1  0  0  0  0 

+ 24 40  1  0  0  0  0 

+ 24 41  1  0  0  0  0 

+ 25 43  1  0  0  0  0 

+ 25 44  1  0  0  0  0 

+ 25 45  1  0  0  0  0 

+M  END

+> <cdk:Title>

+14287858

+

+> <PUBCHEM_COMPOUND_CID>

+14287858

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+615

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADFzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLNvbAsZmHUAhn4AHb+Yf4/B5OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H21NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,6,14,20,23H,2,5,7-10H2,1H3/b12-3+/t14-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MBDAQMQGMNJGEY-QCMGUAFYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.5

+

+> <PUBCHEM_EXACT_MASS>

+347.136887

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H21NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+347.36244

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=C3C(CCN3C=C2)OC1=O)(CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC(=C)[C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+98

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+347.136887

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  14  8

+13  14  8

+16  3  6

+7  13  8

+7  9  8

+8  26  5

+9  12  8

+

+$$$$
+14589311

+  CDK     0403162237

+

+ 57 60  0  0  0  0  0  0  0  0999 V2000

+    3.6180   -0.1186    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0

+    6.2747   -2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.1496   -0.8874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+  1 19  1  0  0  0  0 

+  1 20  1  0  0  0  0 

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+  4 14  2  0  0  0  0 

+  5  7  1  0  0  0  0 

+  5 10  1  0  0  0  0 

+  5 12  1  0  0  0  0 

+  6  7  1  0  0  0  0 

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+  7 27  1  6  0  0  0 

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+ 13 37  1  0  0  0  0 

+ 15 17  2  0  0  0  0 

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+ 16 23  1  0  0  0  0 

+ 16 24  1  0  0  0  0 

+ 16 25  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 22  2  0  0  0  0 

+ 18 39  1  0  0  0  0 

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+ 19 42  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+ 20 45  1  0  0  0  0 

+ 21 26  2  0  0  0  0 

+ 21 55  1  0  0  0  0 

+ 22 26  1  0  0  0  0 

+ 22 56  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+ 23 51  1  0  0  0  0 

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+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 26 57  1  0  0  0  0 

+M  END

+> <cdk:Title>

+14589311

+

+> <PUBCHEM_COMPOUND_CID>

+14589311

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+566

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6MAgAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAWLAABAAAAHhAAAEAADzzhuAZyCIMABAGIAiDSCAACAAAgAAAIiAEIAIgKID6AkRGHIAAnoACYiAf+2PKPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H31NO3Si/c1-20(2,3)26(4,5)24-14-21-16(15-9-7-6-8-10-15)13-22-12-11-17(18(21)22)25-19(21)23/h6-10,16-18H,11-14H2,1-5H3/t16-,17-,18+,21+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YHTKEMVQVPEAKU-WIRSXHRWSA-N

+

+> <PUBCHEM_EXACT_MASS>

+373.20732

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H31NO3Si

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+373.56124

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)(C)[Si](C)(C)OCC12C(CN3C1C(CC3)OC2=O)C4=CC=CC=C4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)(C)[Si](C)(C)OC[C@]12[C@H](CN3[C@H]1[C@@H](CC3)OC2=O)C4=CC=CC=C4

+

+> <PUBCHEM_CACTVS_TPSA>

+38.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+373.20732

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  17  8

+15  18  8

+17  21  8

+18  22  8

+21  26  8

+22  26  8

+6  13  6

+7  27  6

+8  15  5

+9  29  6

+

+$$$$
+14589313

+  CDK     0403162237

+

+ 48 52  0  0  0  0  0  0  0  0999 V2000

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+ 27 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+14589313

+

+> <PUBCHEM_COMPOUND_CID>

+14589313

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+595

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAWLAABQAAAHgAAAAAADzzhmAYwCIMABACIAiDSCAACAAAkAAAIiAEICMgKJj6AtRmHMQAn4AGYqYf+2PKPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H21NO4/c24-20(16-9-5-2-6-10-16)26-14-22-17(15-7-3-1-4-8-15)13-23-12-11-18(19(22)23)27-21(22)25/h1-10,17-19H,11-14H2/t17-,18-,19+,22+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HSHQVVGEZVTGHA-IWQHBPENSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.1

+

+> <PUBCHEM_EXACT_MASS>

+363.147058

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H21NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+363.40644

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CC(C3(C2C1OC3=O)COC(=O)C4=CC=CC=C4)C5=CC=CC=C5

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2C[C@@H]([C@]3([C@@H]2[C@@H]1OC3=O)COC(=O)C4=CC=CC=C4)C5=CC=CC=C5

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+363.147058

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  16  8

+15  17  8

+16  18  8

+17  19  8

+18  21  8

+19  21  8

+22  23  8

+22  24  8

+23  25  8

+24  26  8

+25  27  8

+26  27  8

+6  28  6

+7  14  6

+8  15  5

+9  30  6

+

+$$$$
+14659818

+  CDK     0403162237

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

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+    4.9344   -0.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4299   -0.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872    0.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0727   -2.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.3654   -1.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1945    2.0151    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.1945    1.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    7.1407    0.7104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.2435    0.7061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.1407    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2435    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7244    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6557    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4514   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.7406   -1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6473   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7191   -1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3164   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6691   -1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3869   -0.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0297   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   11.0082   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1956    0.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7532    0.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6311    0.6091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6781    2.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8897    2.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4956    2.8905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7065    2.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1852    1.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1852    1.9298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1949    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1949    1.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8376   -0.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4308   -0.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8557   -2.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7313   -2.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7772   -1.7322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4775   -2.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.6182   -0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.8606   -0.5312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6157   -3.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4608   -0.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5851   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5392   -1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.8804   -3.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.6149   -2.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.1361   -2.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.7795   -0.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  7  1  0  0  0  0 

+ 10  2  1  6  0  0  0 

+  2 16  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 17  1  0  0  0  0 

+  4 16  2  0  0  0  0 

+  5 17  2  0  0  0  0 

+  6 22  1  0  0  0  0 

+  6 52  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 26  1  1  0  0  0 

+  9 13  1  0  0  0  0 

+  9 15  1  6  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 14  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 13  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 21  2  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 23  2  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 24  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 25  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+14659818

+

+> <PUBCHEM_COMPOUND_CID>

+14659818

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+584

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-(hydroxymethyl)-2-butenoic acid [(1S,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylolbut-2-enoic acid [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5+/t14-,15-,16-,19?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MUIDVKVQYZTVRF-REMLJIELSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](CC2)COC(=O)/C(=C/C)/CO)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+90.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  3

+10  2  6

+8  26  5

+9  15  6

+

+$$$$
+16082455

+  CDK     0403162237

+

+ 58 59  0  0  0  0  0  0  0  0999 V2000

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+    5.4479    2.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0000   -0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5849   -2.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0687    0.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0388    0.4956    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.0388   -0.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+ 25 45  1  0  0  0  0 

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+ 28 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+ 29 57  1  0  0  0  0 

+ 29 58  1  0  0  0  0 

+M  END

+> <cdk:Title>

+16082455

+

+> <PUBCHEM_COMPOUND_CID>

+16082455

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+585

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+11

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAcCCAMABAAIAACQCAAAAAAAAAAAAAGIAAATABoAgCAnAAAGAACWAAH////egAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+O3-ethyl O1,O2-dimethyl (1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,3-tricarboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,3-tricarboxylic acid O3-ethyl ester O1,O2-dimethyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+3-O-ethyl 1-O,2-O-dimethyl (1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,3-tricarboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+O3-ethyl O1,O2-dimethyl (1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,3-tricarboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1S,2S,3S,6S,7S,8S)-6,7-bis(methoxymethoxy)pyrrolizidine-1,2,3-tricarboxylic acid O3-ethyl ester O1,O2-dimethyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO10/c1-6-27-18(22)14-12(17(21)26-5)11(16(20)25-4)13-15(29-9-24-3)10(7-19(13)14)28-8-23-2/h10-15H,6-9H2,1-5H3/t10-,11-,12-,13-,14-,15+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KYMKILWLXLPJDK-WCBJTDJXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.3

+

+> <PUBCHEM_EXACT_MASS>

+419.179146

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO10

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+419.42356

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCOC(=O)C1C(C(C2N1CC(C2OCOC)OCOC)C(=O)OC)C(=O)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCOC(=O)[C@@H]1[C@H]([C@@H]([C@@H]2N1C[C@@H]([C@H]2OCOC)OCOC)C(=O)OC)C(=O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+119

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+419.179146

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+29

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  1  5

+12  30  5

+13  19  5

+15  20  5

+16  21  6

+18  2  6

+

+$$$$
+21144858

+  CDK     0403162237

+

+ 56 59  0  0  0  0  0  0  0  0999 V2000

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+ 29 30  2  0  0  0  0 

+ 29 54  1  0  0  0  0 

+ 30 55  1  0  0  0  0 

+M  CHG  1   6  -1

+M  CHG  1   8   1

+M  END

+> <cdk:Title>

+21144858

+

+> <PUBCHEM_COMPOUND_CID>

+21144858

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+590

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB7OAAAAAAAIAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHgCUCAAADDzhmAYyyINQRACIAiTSSACCAAAgAgAoiAEIbIoKJjqAsZmHMABm0AGY6Af+2CIOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+N-hydroxy-2-[(7-methoxycarbonyl-7-phenylselanyl-1,2,3,5,6,8-hexahydropyrrolizin-1-yl)oxymethyl]benzeneamine oxide

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+N-hydroxy-2-[[7-methoxycarbonyl-7-(phenylseleno)-1,2,3,5,6,8-hexahydropyrrolizin-1-yl]oxymethyl]benzeneamine oxide

+

+> <PUBCHEM_IUPAC_NAME>

+N-hydroxy-2-[(7-methoxycarbonyl-7-phenylselanyl-1,2,3,5,6,8-hexahydropyrrolizin-1-yl)oxymethyl]benzeneamine oxide

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+2-[(7-methoxycarbonyl-7-phenylselanyl-1,2,3,5,6,8-hexahydropyrrolizin-1-yl)oxymethyl]-N-oxidanyl-benzeneamine oxide

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-[[7-carbomethoxy-7-(phenylseleno)pyrrolizidin-1-yl]oxymethyl]-N-hydroxy-benzeneamine oxide

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H26N2O5Se/c1-28-21(25)22(30-17-8-3-2-4-9-17)12-14-23-13-11-19(20(22)23)29-15-16-7-5-6-10-18(16)24(26)27/h2-10,19-20,24,26H,11-15H2,1H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AAPNYECJGIEDCA-UHFFFAOYSA-N

+

+> <PUBCHEM_EXACT_MASS>

+478.100693

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H26N2O5Se

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+477.41224

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+COC(=O)C1(CCN2C1C(CC2)OCC3=CC=CC=C3[NH+](O)[O-])[Se]C4=CC=CC=C4

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+COC(=O)C1(CCN2C1C(CC2)OCC3=CC=CC=C3[NH+](O)[O-])[Se]C4=CC=CC=C4

+

+> <PUBCHEM_CACTVS_TPSA>

+80.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+478.100693

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  16  3

+18  20  8

+18  21  8

+19  23  8

+19  24  8

+11  2  3

+20  25  8

+21  26  8

+23  28  8

+24  29  8

+25  27  8

+26  27  8

+28  30  8

+29  30  8

+9  7  3

+

+$$$$
+21581303

+  CDK     0403162237

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

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+    5.5752    2.8666    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.3660    1.8948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.5000    1.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+ 23 48  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+ 24 52  1  0  0  0  0 

+M  CHG  1   6   1

+M  END

+> <cdk:Title>

+21581303

+

+> <PUBCHEM_COMPOUND_CID>

+21581303

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+560

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAQCAAADXzhgAYCCAPABgCIAiDSCAIAAAAgAAAACIFIAEgDBBIAoQAHUAAGkACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/p+1/b11-9-/t12-,13+,14+,16+,18-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KUYRTCOXLIWTED-CBUSBSAZSA-O

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+338.196748

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H28NO5+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+338.41862

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CC(=O)OC2CC[NH+]3C2C(CC3)COC(=O)C1(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C/C(=C\C(=O)O[C@@H]2CC[NH+]3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+77.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+338.196748

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+18  23  5

+17  4  6

+7  25  6

+8  27  5

+9  28  6

+

+$$$$
+21626760

+  CDK     0403162237

+

+ 70 71  0  0  0  0  0  0  0  0999 V2000

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+ 27 70  1  0  0  0  0 

+M  END

+> <cdk:Title>

+21626760

+

+> <PUBCHEM_COMPOUND_CID>

+21626760

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+425

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAAAADTzhoAdCCAMABAEAAAAAAAAAAAAAAAAAAAAIAAASAAIAgAAlAAAGAACUAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxymethoxy]ethyl]silane

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxymethoxy]ethyl]silane

+

+> <PUBCHEM_IUPAC_NAME>

+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxymethoxy]ethyl]silane

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methoxymethoxy]ethyl]silane

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+trimethyl-[2-[[(1S,7S,8S)-7-(2-trimethylsilylethoxymethoxymethyl)pyrrolizidin-1-yl]oxymethoxy]ethyl]silane

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H43NO4Si2/c1-26(2,3)13-11-22-16-24-15-18-7-9-21-10-8-19(20(18)21)25-17-23-12-14-27(4,5)6/h18-20H,7-17H2,1-6H3/t18-,19+,20+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JYTJTNKJCUSJCD-AABGKKOBSA-N

+

+> <PUBCHEM_EXACT_MASS>

+417.273062

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H43NO4Si2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+417.73072

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C[Si](C)(C)CCOCOCC1CCN2C1C(CC2)OCOCC[Si](C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[Si](C)(C)CCOCOC[C@H]1CCN2[C@@H]1[C@H](CC2)OCOCC[Si](C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+40.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+417.273062

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  3  5

+8  28  6

+9  15  6

+

+$$$$
+21670206

+  CDK     0403162237

+

+ 53 54  0  0  0  0  0  0  0  0999 V2000

+    6.1057   -1.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3787    0.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3100    0.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5888    2.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6106   -1.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2579   -1.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8488    1.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8488    0.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.7951   -0.2148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.8978   -0.2191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.3787    0.5900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.7951    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3100    0.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.8978    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5888   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0842   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8787    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0627   -1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8780   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2904   -0.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3787    2.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.0126    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3016   -2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8500   -0.7600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4075   -0.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2854   -0.3161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6604    0.0376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3324    1.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5440    1.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0285    0.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    1.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8971   -0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4183    0.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6838   -0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2713   -2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7502   -2.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4847   -2.4779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9349   -2.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6694   -1.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1906   -0.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3226    2.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4757    2.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9156    2.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6887    2.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8417    2.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4347    0.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2816    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0547    1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7026    1.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7120   -2.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1100   -2.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8913   -2.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  9  1  1  6  0  0  0 

+  1 16  1  0  0  0  0 

+ 11  2  1  1  0  0  0 

+  2 17  1  0  0  0  0 

+ 13  3  1  1  0  0  0 

+  3 32  1  0  0  0  0 

+  4 14  2  0  0  0  0 

+  5 15  1  0  0  0  0 

+  5 24  1  0  0  0  0 

+  6 15  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  7 14  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 25  1  6  0  0  0 

+  9 11  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 10 15  1  6  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 17 23  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 20 33  1  0  0  0  0 

+ 20 34  1  0  0  0  0 

+ 20 35  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+ 22 49  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+ 24 52  1  0  0  0  0 

+ 24 53  1  0  0  0  0 

+M  END

+> <cdk:Title>

+21670206

+

+> <PUBCHEM_COMPOUND_CID>

+21670206

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+506

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAADEB4AgAAHQAAHJgCSAAH//A7OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+methyl (1S,2R,6R,7R,8R)-6,7-ditert-butoxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1S,2R,6R,7R,8R)-2-hydroxy-6,7-bis[(2-methylpropan-2-yl)oxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+methyl (1S,2R,6R,7R,8R)-2-hydroxy-6,7-bis[(2-methylpropan-2-yl)oxy]-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+methyl (1S,2R,6R,7R,8R)-6,7-bis[(2-methylpropan-2-yl)oxy]-2-oxidanyl-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1S,2R,6R,7R,8R)-6,7-ditert-butoxy-2-hydroxy-3-keto-pyrrolizidine-1-carboxylic acid methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H29NO6/c1-16(2,3)23-9-8-18-11(13(9)24-17(4,5)6)10(15(21)22-7)12(19)14(18)20/h9-13,19H,8H2,1-7H3/t9-,10+,11-,12-,13+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KREDTELLGPNPSB-MLGHIDQZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+343.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+343.41526

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)(C)OC1CN2C(C1OC(C)(C)C)C(C(C2=O)O)C(=O)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)(C)O[C@@H]1CN2[C@@H]([C@H]1OC(C)(C)C)[C@@H]([C@H](C2=O)O)C(=O)OC

+

+> <PUBCHEM_CACTVS_TPSA>

+85.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+343.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+7

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  6

+10  15  6

+11  2  5

+13  3  5

+8  25  6

+

+$$$$
+22524559

+  CDK     0403162237

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

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+    2.5369    0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.0964    2.6299    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0964    1.6522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+    6.0318    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0765    2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+  1 10  1  0  0  0  0 

+  1 16  1  0  0  0  0 

+ 11  2  1  1  0  0  0 

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+ 24 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+22524559

+

+> <PUBCHEM_COMPOUND_CID>

+22524559

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+629

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHwACbMYP4/B5OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,12-15,20,23H,2,5-9H2,1,3H3/b11-4+/t12-,13+,14+,15+,18+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MCWACAVORNFEFS-OBAGGSNVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC(=C)[C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  5

+11  2  5

+18  5  6

+8  26  5

+9  27  5

+

+$$$$
+23305279

+  CDK     0403162237

+

+ 57 59  0  0  0  0  0  0  0  0999 V2000

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+ 27 53  1  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 28 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+M  END

+> <cdk:Title>

+23305279

+

+> <PUBCHEM_COMPOUND_CID>

+23305279

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+690

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H29NO7/c1-5-13-8-11(2)20(4,25)19(24)26-10-14-16(27-12(3)22)9-21-7-6-15(17(14)21)28-18(13)23/h5,11,14-17,25H,6-10H2,1-4H3/b13-5+/t11-,14+,15-,16-,17-,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FUOIHFZKSQBMKK-WAXDEFQOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+395.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+395.44676

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)OC(=O)C)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+395.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  30  5

+11  31  5

+19  25  5

+12  2  5

+18  4  6

+9  29  5

+

+$$$$
+44148183

+  CDK     0403162237

+

+ 65 66  0  0  0  0  0  0  0  0999 V2000

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+ 34 64  1  0  0  0  0 

+ 34 65  1  0  0  0  0 

+M  END

+> <cdk:Title>

+44148183

+

+> <PUBCHEM_COMPOUND_CID>

+44148183

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+887

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-[[(E)-2-methyl-1-oxobut-2-enoxy]methyl]-2-butenoic acid [5-acetyloxy-7-[(E)-2-methyl-1-oxobut-2-enoxy]-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoic acid [5-acetoxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C25H31NO8/c1-7-15(4)23(28)31-13-18(9-3)25(30)32-14-19-10-11-26-21(33-17(6)27)12-20(22(19)26)34-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3/b15-7+,16-8+,18-9+

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DYLUSUNCJYDAKT-LLCSTJSRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.1

+

+> <PUBCHEM_EXACT_MASS>

+473.204967

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C25H31NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+473.51554

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OC/C(=C\C)/C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)/C(=C/C)/C

+

+> <PUBCHEM_CACTVS_TPSA>

+110

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+473.204967

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  3

+13  14  8

+14  16  8

+15  16  8

+11  2  3

+9  13  8

+9  15  8

+

+$$$$
+46861355

+  CDK     0403162237

+

+ 54 56  0  0  0  0  0  0  0  0999 V2000

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+ 25 53  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+46861355

+

+> <PUBCHEM_COMPOUND_CID>

+46861355

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+603

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADdzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H29NO5/c1-5-13-10-12(2)19(4,23)17(22)24-11-14-6-8-20-9-7-15(18(14,20)3)25-16(13)21/h5,12,14-15,23H,6-11H2,1-4H3/b13-5-

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DBPADVXTTMANJT-ACAGNQJTSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.1

+

+> <PUBCHEM_EXACT_MASS>

+351.204573

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H29NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.43726

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2CCN3C2(C(CC3)OC1=O)C)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/CC(C(C(=O)OCC2CCN3C2(C(CC3)OC1=O)C)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.204573

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+19  23  3

+17  4  3

+7  14  3

+8  15  3

+9  13  3

+

+$$$$
+51413602

+  CDK     0403162237

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+ 14 18  1  0  0  0  0 

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+ 18 22  2  0  0  0  0 

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+ 22 23  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+ 23 51  1  0  0  0  0 

+M  CHG  1   5   1

+M  END

+> <cdk:Title>

+51413602

+

+> <PUBCHEM_COMPOUND_CID>

+51413602

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+515

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAQAAAADTzhgAYCCAPABACIAiDSCAAAAAAgAAAACIEIAEgCBBIAoQAHEAAGkACYIYP42BIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO4/c1-4-13-9-11(2)12(3)17(20)22-10-14-5-7-19-8-6-15(16(14)19)23-18(13)21/h4,11-12,14-16H,5-10H2,1-3H3/p+1/b13-4+/t11-,12-,14+,15+,16+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NSESUDTWEGLOPE-VLLWJIBDSA-O

+

+> <PUBCHEM_XLOGP3_AA>

+2.9

+

+> <PUBCHEM_EXACT_MASS>

+322.201833

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H28NO4+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+322.41922

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2CC[NH+]3C2C(CC3)OC1=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@@H]([C@@H](C(=O)OC[C@H]2CC[NH+]3[C@H]2[C@@H](CC3)OC1=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+57

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+322.201833

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  20  5

+17  21  6

+6  24  5

+7  26  5

+8  27  5

+

+$$$$
+52340564

+  CDK     0403162237

+

+ 55 57  0  0  0  0  0  0  0  0999 V2000

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+ 25 53  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+ 25 55  1  0  0  0  0 

+M  CHG  1   6   1

+M  END

+> <cdk:Title>

+52340564

+

+> <PUBCHEM_COMPOUND_CID>

+52340564

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+603

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAQCAAADdzhgAYCCAPABgCIAiDSCAIAAAAgAAAACIFIAEgDBBIAoQAHUAAGkACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H29NO5/c1-5-13-10-12(2)19(4,23)17(22)24-11-14-6-8-20-9-7-15(18(14,20)3)25-16(13)21/h5,12,14-15,23H,6-11H2,1-4H3/p+1/t12-,14+,15-,18+,19+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DBPADVXTTMANJT-VXFOTIGLSA-O

+

+> <PUBCHEM_XLOGP3_AA>

+2.1

+

+> <PUBCHEM_EXACT_MASS>

+352.212398

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H30NO5+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+352.4452

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2CC[NH+]3C2(C(CC3)OC1=O)C)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C1C[C@H]([C@](C(=O)OC[C@@H]2CC[NH+]3[C@@]2([C@@H](CC3)OC1=O)C)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+77.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+352.212398

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+19  24  1

+20  23  5

+18  4  5

+7  14  6

+8  27  6

+9  28  5

+

+$$$$
+52340565

+  CDK     0403162237

+

+ 54 56  0  0  0  0  0  0  0  0999 V2000

+    3.7127    0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2527   -0.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6649   -2.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1188   -1.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5594    2.6299    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.5594    1.6522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.4061    1.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.7127    1.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.1032    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4949    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5395    2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0181    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5594    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4061    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8660   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4061   -1.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    6.2527   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5594   -1.2808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    2.8660   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7127   -1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6990   -2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5594   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2124    0.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9061    0.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5623    1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5606    2.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0316    3.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2530    3.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7538    3.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9869    3.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5446    2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5669    1.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9394    0.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5594    0.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1794    0.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7955    0.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1940   -0.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0964   -0.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3141   -2.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1112   -2.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2606   -2.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2607   -2.9152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1375   -2.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1794   -0.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5594    0.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9394   -0.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4631   -1.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2638   -2.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3800   -2.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -3.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6200   -2.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  9  1  0  0  0  0 

+  1 16  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 18  1  0  0  0  0 

+  3 16  2  0  0  0  0 

+ 17  4  1  1  0  0  0 

+  4 51  1  0  0  0  0 

+  5 18  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 11  1  0  0  0  0 

+  6 12  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 14  1  6  0  0  0 

+  8 10  1  0  0  0  0 

+  8 15  1  0  0  0  0 

+  8 26  1  6  0  0  0 

+  9 13  1  0  0  0  0 

+  9 27  1  1  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 14 37  1  0  0  0  0 

+ 14 38  1  0  0  0  0 

+ 15 39  1  0  0  0  0 

+ 15 40  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 22  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 23  1  1  0  0  0 

+ 19 41  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 24  2  3  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 25 53  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+52340565

+

+> <PUBCHEM_COMPOUND_CID>

+52340565

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+603

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADdzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C19H29NO5/c1-5-13-10-12(2)19(4,23)17(22)24-11-14-6-8-20-9-7-15(18(14,20)3)25-16(13)21/h5,12,14-15,23H,6-11H2,1-4H3/t12-,14+,15-,18+,19+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DBPADVXTTMANJT-VXFOTIGLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.1

+

+> <PUBCHEM_EXACT_MASS>

+351.204573

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C19H29NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.43726

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2CCN3C2(C(CC3)OC1=O)C)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C1C[C@H]([C@](C(=O)OC[C@@H]2CCN3[C@@]2([C@@H](CC3)OC1=O)C)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.204573

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+19  23  5

+20  24  1

+17  4  5

+7  14  6

+8  26  6

+9  27  5

+

+$$$$
+68380175

+  CDK     0403162237

+

+ 35 37  0  0  0  0  0  0  0  0999 V2000

+    6.4051   -0.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6730   -0.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3784   -1.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7483    2.4497    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.5391    1.4779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.6730    0.9779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    6.4051    0.9779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.6580    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2527    1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7370    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1421    1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6730   -0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8637   -0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8978   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9659   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1907   -1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2247   -1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0379    1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1361    1.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9718    0.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4432    0.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2043    0.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6980    1.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7415    1.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3266    2.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6082    3.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5075    1.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6786    1.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6730   -0.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2930   -0.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9518   -0.6292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2078   -1.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3511   -2.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7863   -2.1335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

+  1 14  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  3 14  2  0  0  0  0 

+  4 16  2  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5 10  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6  8  1  0  0  0  0 

+  6 19  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 22  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 18  2  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 18 35  1  0  0  0  0 

+M  END

+> <cdk:Title>

+68380175

+

+> <PUBCHEM_COMPOUND_CID>

+68380175

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+393

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYACAMABACIACDSCAAAAAAgAAAICAEIAEgCBAIAoQAHEAAGQACYIYPw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H17NO4/c15-11-2-1-3-12(16)18-10-5-7-14-6-4-9(8-17-11)13(10)14/h1-2,9-10,13H,3-8H2/b2-1-

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LXULALAWLXDUGK-UPHRSURJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+251.115758

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H17NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+251.27838

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CCC3C2C1COC(=O)C=CCC(=O)O3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CCC3C2C1COC(=O)/C=C\CC(=O)O3

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+251.115758

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+18

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  5  3

+7  13  3

+8  12  3

+

+$$$$
+74934296

+  CDK     0403162237

+

+ 65 66  0  0  0  0  0  0  0  0999 V2000

+    4.5743    0.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743    3.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0698   -0.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9270    0.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9270    3.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7126   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.6481   -2.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+ 34 65  1  0  0  0  0 

+M  END

+> <cdk:Title>

+74934296

+

+> <PUBCHEM_COMPOUND_CID>

+74934296

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+887

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+iJMMFACoAzT3TASCgCAxAiAI2CE4bNgKJubAsZmPEAhn4AHY6Yfw0DIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[5-acetoxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(2-methylbut-2-enoyloxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-[(2-methyl-1-oxobut-2-enoxy)methyl]-2-butenoic acid [5-acetyloxy-7-(2-methyl-1-oxobut-2-enoxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[5-acetyloxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(2-methylbut-2-enoyloxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[5-acetyloxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(2-methylbut-2-enoyloxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-(2-methylbut-2-enoyloxymethyl)but-2-enoic acid [5-acetoxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C25H31NO8/c1-7-15(4)23(28)31-13-18(9-3)25(30)32-14-19-10-11-26-21(33-17(6)27)12-20(22(19)26)34-24(29)16(5)8-2/h7-11,20-21H,12-14H2,1-6H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DYLUSUNCJYDAKT-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.1

+

+> <PUBCHEM_EXACT_MASS>

+473.204967

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C25H31NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+473.51554

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C

+

+> <PUBCHEM_CACTVS_TPSA>

+110

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+473.204967

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  3

+13  14  8

+14  16  8

+15  16  8

+11  2  3

+20  24  1

+25  28  1

+31  33  1

+9  13  8

+9  15  8

+

+$$$$
+91746536

+  CDK     0403162237

+

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+M  END

+> <cdk:Title>

+91746536

+

+> <PUBCHEM_COMPOUND_CID>

+91746536

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+540

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAHUAAGAACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methyl-but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-4-hydroxy-3-methyl-2-butenoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-methyl-4-oxidanyl-but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-4-hydroxy-3-methyl-but-2-enoic acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-4-13(3)18(22)24-15-6-8-19-7-5-14(17(15)19)11-23-16(21)9-12(2)10-20/h4,9,14-15,17,20H,5-8,10-11H2,1-3H3/b12-9+,13-4+/t14-,15-,17?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RMZXQFIAWAQDCT-WVYUHWAZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.1

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C=C(C)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C=C(\C)/CO

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  6

+7  6  3

+8  14  6

+

+$$$$
+91746606

+  CDK     0403162237

+

+ 54 56  0  0  0  0  0  0  0  0999 V2000

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+  1 10  1  0  0  0  0 

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+ 11  2  1  6  0  0  0 

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+  3 15  1  0  0  0  0 

+  3 21  1  0  0  0  0 

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+  8 26  1  6  0  0  0 

+  9 11  1  0  0  0  0 

+  9 15  1  0  0  0  0 

+  9 27  1  1  0  0  0 

+ 10 14  1  0  0  0  0 

+ 10 28  1  6  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 23  1  6  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 24  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 25  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 25 53  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91746606

+

+> <PUBCHEM_COMPOUND_CID>

+91746606

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+540

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABIAgAAHQAAHAACTAAH4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO6/c1-10-7-15(20)25-13-5-6-19-8-14(23-4)12(16(13)19)9-24-17(21)18(3,22)11(10)2/h10-14,16,22H,5-9H2,1-4H3/t10?,11-,12-,13-,14-,16-,18-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RDDPKXPSKCSNSS-LYDOBVDUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+355.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+355.42596

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=O)OC2CCN3C2C(COC(=O)C(C1C)(C)O)C(C3)OC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1C(CC(=O)O[C@H]2CCN3[C@H]2[C@@H](COC(=O)[C@@]1(C)O)[C@H](C3)OC)C

+

+> <PUBCHEM_CACTVS_TPSA>

+85.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+355.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  6

+16  23  6

+17  24  3

+11  2  6

+18  4  5

+8  26  6

+9  27  5

+

+$$$$
+91747012

+  CDK     0403162237

+

+ 68 70  0  0  0  0  0  0  0  0999 V2000

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+ 30 65  1  0  0  0  0 

+ 31 66  1  0  0  0  0 

+ 31 67  1  0  0  0  0 

+ 31 68  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747012

+

+> <PUBCHEM_COMPOUND_CID>

+91747012

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+693

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAH70AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H37NO7/c1-13(2)17-10-19(25)29-12-16-6-8-24-9-7-18(21(16)24)31-22(27)23(28,14(3)4)11-20(26)30-15(17)5/h13-18,21,28H,6-12H2,1-5H3/t15-,16+,17+,18+,21?,23-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IWRWQFWNXAFSBO-VPVUCBSKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.8

+

+> <PUBCHEM_EXACT_MASS>

+439.257003

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H37NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+439.54238

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(CC(=O)OCC2CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)C(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1[C@@H](CC(=O)OC[C@@H]2CCN3C2[C@H](CC3)OC(=O)[C@@](CC(=O)O1)(C(C)C)O)C(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+439.257003

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  33  5

+11  34  6

+19  25  5

+24  29  6

+18  3  5

+9  8  3

+

+$$$$
+91747610

+  CDK     0403162237

+

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+ 35 84  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747610

+

+> <PUBCHEM_COMPOUND_CID>

+91747610

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+788

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAIAAAAAAAAACAFIAEADBBYAoQAHEAAHIACSIYHw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(1S,7S,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(1S,7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C26H49NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12,18,20-23H,13-17H2,1-11H3/b19-12-/t20-,21+,22-,23+,26-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PKEAGNHRNFCIQF-NPHFPCCGSA-N

+

+> <PUBCHEM_EXACT_MASS>

+527.309841

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C26H49NO6Si2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+527.84136

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C(C)C)(C(C)O[Si](C)(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+74.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+527.309841

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+35

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  36  5

+11  17  6

+12  3  5

+18  5  5

+22  6  6

+

+$$$$
+91747612

+  CDK     0403162237

+

+ 84 85  0  0  0  0  0  0  0  0999 V2000

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+M  END

+> <cdk:Title>

+91747612

+

+> <PUBCHEM_COMPOUND_CID>

+91747612

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+788

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAwAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAIAAAAAAAAACAFIAEADBBYAoQAHEAAHIACSIYHw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoic acid [(1S,7S,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2-isopropyl-2,3-bis(trimethylsilyloxy)butyric acid [(1S,7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C26H49NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12,18,20-23H,13-17H2,1-11H3/b19-12+/t20-,21+,22-,23+,26-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PKEAGNHRNFCIQF-BASYZMCOSA-N

+

+> <PUBCHEM_EXACT_MASS>

+527.309841

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C26H49NO6Si2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+527.84136

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C(C)C)(C(C)O[Si](C)(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+74.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+527.309841

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+35

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  36  5

+11  17  6

+12  3  5

+18  5  5

+22  6  6

+

+$$$$
+91747938

+  CDK     0403162237

+

+ 38 39  0  0  0  0  0  0  0  0999 V2000

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+    6.1945    1.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+    8.1852    1.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.6225   -0.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0621   -1.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7705   -2.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1685   -3.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9498   -2.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4608   -0.3345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5851   -0.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5392   -1.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  7  1  1  6  0  0  0 

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+  2 12  1  0  0  0  0 

+  2 31  1  0  0  0  0 

+  3 13  2  0  0  0  0 

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+  4 10  1  0  0  0  0 

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+  5 18  1  1  0  0  0 

+  6  8  1  0  0  0  0 

+  6 12  1  6  0  0  0 

+  6 19  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  2  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747938

+

+> <PUBCHEM_COMPOUND_CID>

+91747938

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+323

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAAIAEACFAIAoQAHUAAGAACQIQHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-methyl-2-butenoic acid [(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-methylbut-2-enoic acid [(1R,7S,8R)-7-methylolpyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h7,10-11,13,15H,3-6,8H2,1-2H3/t10-,11-,13-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LFJYQVVBWCZSNX-NQBHXWOUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.6

+

+> <PUBCHEM_EXACT_MASS>

+239.152144

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H21NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+239.31074

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=CC(=O)OC1CCN2C1C(CC2)CO)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=CC(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)CO)C

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+239.152144

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  6

+5  18  5

+6  12  6

+

+$$$$
+91747943

+  CDK     0403162237

+

+ 43 44  0  0  0  0  0  0  0  0999 V2000

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+    2.6691    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.3601   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.6133   -2.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6607   -3.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5362   -3.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3277   -2.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.8489   -1.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  8  1  1  6  0  0  0 

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+  3 14  2  0  0  0  0 

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+  5 10  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6  8  1  0  0  0  0 

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+  8 23  1  0  0  0  0 

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+  9 25  1  0  0  0  0 

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+ 12 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 18  2  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 42  1  0  0  0  0 

+ 19 43  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747943

+

+> <PUBCHEM_COMPOUND_CID>

+91747943

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+414

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABACIAiDSCAAAAAAAAAAACAAIAEACBAIAoQAHEAAGAACQIQHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R,8R)-7-acetoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+3-methyl-2-butenoic acid [(1S,7R,8R)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R,8R)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R,8R)-7-acetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-methylbut-2-enoic acid [(1S,7R,8R)-7-acetoxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H23NO4/c1-10(2)8-14(18)19-9-12-4-6-16-7-5-13(15(12)16)20-11(3)17/h8,12-13,15H,4-7,9H2,1-3H3/t12-,13-,15-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RGUSINWNTBFWSK-UMVBOHGHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.1

+

+> <PUBCHEM_EXACT_MASS>

+281.162708

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H23NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+281.34742

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=CC(=O)OCC1CCN2C1C(CC2)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+55.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+281.162708

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  6

+6  21  5

+7  13  6

+

+$$$$
+91749424

+  CDK     0403162237

+

+ 41 43  0  0  0  0  0  0  0  0999 V2000

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+    7.4817    1.2384    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+    6.5306    0.9294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    9.0115    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4279    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.5306    2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9428    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

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+ 18 39  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749424

+

+> <PUBCHEM_COMPOUND_CID>

+91749424

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+341

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6MAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADTzhmAYwCIMABgCIAiDSCAACAAAgAAAIiAEIAIgKMDKAlRCHYAAmwAGYiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-phenylacetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-phenylacetic acid [(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-phenylacetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-phenylethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-phenylacetic acid [(1S,7R)-7-methylolpyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H21NO3/c18-11-13-6-8-17-9-7-14(16(13)17)20-15(19)10-12-4-2-1-3-5-12/h1-5,13-14,16,18H,6-11H2/t13-,14-,16?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SAFDSKJGKYBCKH-ADTLFGHVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.7

+

+> <PUBCHEM_EXACT_MASS>

+275.152144

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H21NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+275.34284

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+C1CN2CCC(C2C1CO)OC(=O)CC3=CC=CC=C3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C1CN2CC[C@@H](C2[C@@H]1CO)OC(=O)CC3=CC=CC=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+275.152144

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  5

+15  16  8

+15  17  8

+16  18  8

+17  19  8

+18  20  8

+19  20  8

+5  4  3

+6  12  5

+

+$$$$
+91749426

+  CDK     0403162237

+

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+ 27 28  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+ 28 57  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749426

+

+> <PUBCHEM_COMPOUND_CID>

+91749426

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+563

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAICAAAgAAAIiAFIAIgLMDaAlRCHYAAn4AGbiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2,3-dihydroxy-2-methyl-butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C21H29NO6/c1-14(23)21(2,26)20(25)27-13-16-8-10-22-11-9-17(19(16)22)28-18(24)12-15-6-4-3-5-7-15/h3-7,14,16-17,19,23,26H,8-13H2,1-2H3/t14-,16+,17+,19?,21-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZIZWTEQHLVZFMT-XDSATIRFSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.6

+

+> <PUBCHEM_EXACT_MASS>

+391.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C21H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+391.45806

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+391.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+22  24  8

+22  25  8

+24  26  8

+25  27  8

+26  28  8

+27  28  8

+18  5  5

+20  6  6

+8  7  3

+9  15  6

+

+$$$$
+91749427

+  CDK     0403162237

+

+ 62 64  0  0  0  0  0  0  0  0999 V2000

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+ 31 62  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749427

+

+> <PUBCHEM_COMPOUND_CID>

+91749427

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+662

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAICAAAgAAAIiAFIAIgLIDaAlRCHYAAn4AGbiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H31NO7/c1-15(30-16(2)25)23(3,28)22(27)29-14-18-9-11-24-12-10-19(21(18)24)31-20(26)13-17-7-5-4-6-8-17/h4-8,15,18-19,21,28H,9-14H2,1-3H3/t15-,18+,19+,21?,23-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RVHJQVQAXBROKU-FTOIVZIZSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.2

+

+> <PUBCHEM_EXACT_MASS>

+433.210052

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H31NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+433.49474

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)O)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+433.210052

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  6

+10  16  6

+23  25  8

+23  26  8

+25  27  8

+26  28  8

+27  30  8

+28  30  8

+19  5  5

+21  6  6

+9  8  3

+

+$$$$
+91749428

+  CDK     0403162237

+

+ 67 69  0  0  0  0  0  0  0  0999 V2000

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+ 34 67  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749428

+

+> <PUBCHEM_COMPOUND_CID>

+91749428

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+764

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAAAAAADXzhmAYyCIMABACIAiDSCAICAAAgAAAIiAFIAIgLIDaAlRSHIAAn4AGaiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetoxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2,3-diacetyloxy-2-methylbutanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2,3-diacetoxy-2-methyl-butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C25H33NO8/c1-16(32-17(2)27)25(4,34-18(3)28)24(30)31-15-20-10-12-26-13-11-21(23(20)26)33-22(29)14-19-8-6-5-7-9-19/h5-9,16,20-21,23H,10-15H2,1-4H3/t16-,20+,21+,23?,25-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZKJDJIORHUYWFV-SLMIELRDSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.8

+

+> <PUBCHEM_EXACT_MASS>

+475.220617

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C25H33NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+475.53142

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+108

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+475.220617

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  6

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+30  33  8

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+20  4  5

+22  6  5

+10  9  3

+

+$$$$
+91749429

+  CDK     0403162237

+

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+ 34 71  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749429

+

+> <PUBCHEM_COMPOUND_CID>

+91749429

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+722

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyCIMABgCIAiDSCAICAAAgAAAIiAFIAIgLIDaAlRCHYAAn4AGbiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2-hydroxy-2-methyl-3-(2-methyl-1-oxobutoxy)butanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-methyl-3-(2-methylbutanoyloxy)-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C26H37NO7/c1-5-17(2)24(29)33-18(3)26(4,31)25(30)32-16-20-11-13-27-14-12-21(23(20)27)34-22(28)15-19-9-7-6-8-10-19/h6-10,17-18,20-21,23,31H,5,11-16H2,1-4H3/t17?,18-,20+,21+,23?,26-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+WZILNEZKTCHCAY-OXIDPRQCSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.6

+

+> <PUBCHEM_EXACT_MASS>

+475.257003

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C26H37NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+475.57448

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OC(C)C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)O[C@@H](C)[C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+475.257003

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  6

+10  16  6

+23  25  8

+23  26  8

+25  29  8

+26  30  8

+28  33  3

+29  32  8

+30  32  8

+19  5  5

+21  6  6

+9  8  3

+

+$$$$
+91749431

+  CDK     0403162237

+

+ 60 62  0  0  0  0  0  0  0  0999 V2000

+    5.5409    0.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.8936    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6792   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   10.1193   -1.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.6147   -1.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6064   -0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   13.2610   -1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8010    2.8113    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.8010    1.8113    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+    5.8499    1.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    5.5293   -1.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.4441   -3.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+ 12  1  1  6  0  0  0 

+  1 18  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  2 19  1  0  0  0  0 

+  3 18  2  0  0  0  0 

+  4 19  2  0  0  0  0 

+ 20  5  1  1  0  0  0 

+  5 50  1  0  0  0  0 

+ 22  6  1  6  0  0  0 

+  6 30  1  0  0  0  0 

+  7 24  1  0  0  0  0 

+  7 57  1  0  0  0  0 

+  8 30  2  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 14  1  0  0  0  0 

+  9 15  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 32  1  0  0  0  0 

+ 11 13  1  0  0  0  0 

+ 11 17  1  6  0  0  0 

+ 11 33  1  0  0  0  0 

+ 12 16  1  0  0  0  0 

+ 12 34  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 13 36  1  0  0  0  0 

+ 14 37  1  0  0  0  0 

+ 14 38  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 39  1  0  0  0  0 

+ 15 40  1  0  0  0  0 

+ 16 41  1  0  0  0  0 

+ 16 42  1  0  0  0  0 

+ 17 43  1  0  0  0  0 

+ 17 44  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

+ 20 22  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 21 24  1  0  0  0  0 

+ 21 25  2  0  0  0  0 

+ 22 26  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 24 27  2  0  0  0  0 

+ 25 28  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+ 27 29  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+ 28 29  2  0  0  0  0 

+ 28 55  1  0  0  0  0 

+ 29 56  1  0  0  0  0 

+ 30 31  1  0  0  0  0 

+ 31 58  1  0  0  0  0 

+ 31 59  1  0  0  0  0 

+ 31 60  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749431

+

+> <PUBCHEM_COMPOUND_CID>

+91749431

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+684

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyDoMABgCIAiDSCAICAAAkIAAIiAFOCMgLJzaCtRqHcUAn4BGbuYf42CKOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S)-7-[[(2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3S)-3-acetyloxy-2-hydroxy-2-methyl-1-oxobutoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S)-7-[[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S)-7-[[(2S,3S)-3-acetyloxy-2-methyl-2-oxidanyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-oxidanylbenzoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butanoyl]oxymethyl]pyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H29NO8/c1-13(30-14(2)24)22(3,28)21(27)29-12-15-8-10-23-11-9-18(19(15)23)31-20(26)16-6-4-5-7-17(16)25/h4-7,13,15,18-19,25,28H,8-12H2,1-3H3/t13-,15+,18+,19?,22-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GCEGBPGJRGEBFU-GWNDFFNXSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.4

+

+> <PUBCHEM_EXACT_MASS>

+435.189317

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H29NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+435.46756

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)C3=CC=CC=C3O)O)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)O)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+123

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+435.189317

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  6

+11  17  6

+21  24  8

+21  25  8

+24  27  8

+25  28  8

+27  29  8

+28  29  8

+20  5  5

+22  6  6

+10  9  3

+

+$$$$
+91749432

+  CDK     0403162237

+

+ 65 67  0  0  0  0  0  0  0  0999 V2000

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+   11.1880   -3.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   13.2610   -1.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8010    2.9474    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.8010    1.9474    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+ 30 33  1  0  0  0  0 

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+ 33 62  1  0  0  0  0 

+ 34 63  1  0  0  0  0 

+ 34 64  1  0  0  0  0 

+ 34 65  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749432

+

+> <PUBCHEM_COMPOUND_CID>

+91749432

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+786

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+10

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+12

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyDoMABgCIAiDSCAICAAAkIAAIiAFOCMgLJzaCtR6HcUAn4BGauYf42CKOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S)-7-[[(2S,3S)-2,3-diacetoxy-2-methyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3S)-2,3-diacetyloxy-2-methyl-1-oxobutoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S)-7-[[(2S,3S)-2,3-diacetyloxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S)-7-[[(2S,3S)-2,3-diacetyloxy-2-methyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-oxidanylbenzoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3S)-2,3-diacetoxy-2-methyl-butanoyl]oxymethyl]pyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C24H31NO9/c1-14(32-15(2)26)24(4,34-16(3)27)23(30)31-13-17-9-11-25-12-10-20(21(17)25)33-22(29)18-7-5-6-8-19(18)28/h5-8,14,17,20-21,28H,9-13H2,1-4H3/t14-,17+,20+,21?,24-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KIUVAQHBLGEXAX-FWGXLGFNSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3

+

+> <PUBCHEM_EXACT_MASS>

+477.199882

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C24H31NO9

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+477.50424

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)C3=CC=CC=C3O)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+129

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+477.199882

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+13  1  6

+11  10  3

+12  18  6

+22  25  8

+22  26  8

+25  28  8

+26  29  8

+28  31  8

+29  31  8

+21  4  5

+23  6  5

+

+$$$$
+91749433

+  CDK     0403162237

+

+ 56 57  0  0  0  0  0  0  0  0999 V2000

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+ 25 53  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+ 25 55  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749433

+

+> <PUBCHEM_COMPOUND_CID>

+91749433

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+498

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid [(1S,7R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2,3-dihydroxy-2-methyl-butyric acid [(1S,7R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H31NO6/c1-5-11(2)16(21)25-14-7-9-19-8-6-13(15(14)19)10-24-17(22)18(4,23)12(3)20/h11-15,20,23H,5-10H2,1-4H3/t11?,12-,13+,14+,15?,18-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GOUCUXKGKNFFFZ-WUPNXCOWSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.4

+

+> <PUBCHEM_EXACT_MASS>

+357.215138

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H31NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+357.44184

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+357.215138

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+17  21  3

+19  5  5

+22  6  6

+8  7  3

+9  15  6

+

+$$$$
+91749434

+  CDK     0403162237

+

+ 61 62  0  0  0  0  0  0  0  0999 V2000

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+M  END

+> <cdk:Title>

+91749434

+

+> <PUBCHEM_COMPOUND_CID>

+91749434

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+595

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoic acid [(1S,7R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-3-acetoxy-2-hydroxy-2-methyl-butyric acid [(1S,7R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H33NO7/c1-6-12(2)18(23)28-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(5,25)13(3)27-14(4)22/h12-13,15-17,25H,6-11H2,1-5H3/t12?,13-,15+,16+,17?,20-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QSDVUZIHMDWHEK-XQUYPXCPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+399.225702

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H33NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+399.47852

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)OC(=O)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+399.225702

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  6

+10  16  6

+18  22  3

+20  5  5

+23  6  6

+9  8  3

+

+$$$$
+91749435

+  CDK     0403162237

+

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+ 31 66  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749435

+

+> <PUBCHEM_COMPOUND_CID>

+91749435

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+695

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADXzhgAYCCAMABAAIAACQCAIAAAAAAAAAAAFIAAADABYAgAQHAAAHIACSAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetoxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2,3-diacetyloxy-2-methylbutanoic acid [(1S,7R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2,3-diacetoxy-2-methyl-butyric acid [(1S,7R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C22H35NO8/c1-7-13(2)20(26)30-18-9-11-23-10-8-17(19(18)23)12-28-21(27)22(6,31-16(5)25)14(3)29-15(4)24/h13-14,17-19H,7-12H2,1-6H3/t13?,14-,17+,18+,19?,22-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZADUDDBUDFODBU-MNGQKYAHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.6

+

+> <PUBCHEM_EXACT_MASS>

+441.236267

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C22H35NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+441.5152

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+108

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+441.236267

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  6

+11  17  6

+19  23  3

+21  4  5

+24  6  5

+10  9  3

+

+$$$$
+91749436

+  CDK     0403162237

+

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+ 31 70  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749436

+

+> <PUBCHEM_COMPOUND_CID>

+91749436

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+654

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2-hydroxy-2-methyl-3-(2-methyl-1-oxobutoxy)butanoic acid [(1S,7R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-methyl-3-(2-methylbutanoyloxy)-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butyric acid [(1S,7R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H39NO7/c1-7-14(3)20(25)30-16(5)23(6,28)22(27)29-13-17-9-11-24-12-10-18(19(17)24)31-21(26)15(4)8-2/h14-19,28H,7-13H2,1-6H3/t14?,15?,16-,17+,18+,19?,23-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AOEBMANFIFKVRE-LKMOFYLBSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.4

+

+> <PUBCHEM_EXACT_MASS>

+441.272653

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H39NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+441.55826

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)OC(=O)C(C)CC)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C(C)CC)O

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+441.272653

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  6

+10  16  6

+18  22  3

+28  30  3

+20  5  5

+23  6  6

+9  8  3

+

+$$$$
+91749439

+  CDK     0403162237

+

+ 42 43  0  0  0  0  0  0  0  0999 V2000

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+    4.2996   -2.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0670   -1.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  9  1  1  6  0  0  0 

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+ 16  3  1  1  0  0  0 

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+  6  7  1  0  0  0  0 

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+ 14 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

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+ 18 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749439

+

+> <PUBCHEM_COMPOUND_CID>

+91749439

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+350

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2S,3S)-2,3-dihydroxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (2S,3S)-2-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3S)-2,3-dihydroxy-2-methyl-butyric acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H23NO5/c1-8(16)13(2,18)12(17)19-10-4-6-14-5-3-9(7-15)11(10)14/h8-11,15-16,18H,3-7H2,1-2H3/t8-,9+,10+,11?,13-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JUKASHKBUGPLHM-VLMMYKINSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.6

+

+> <PUBCHEM_EXACT_MASS>

+273.157623

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H23NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+273.32542

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)(C(=O)OC1CCN2C1C(CC2)CO)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+90.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+273.157623

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+19

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  6

+16  3  5

+17  5  6

+7  6  3

+8  14  6

+

+$$$$
+91749440

+  CDK     0403162237

+

+ 54 55  0  0  0  0  0  0  0  0999 V2000

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+ 20 47  1  0  0  0  0 

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+ 24 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 25 53  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749440

+

+> <PUBCHEM_COMPOUND_CID>

+91749440

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+548

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFBYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-methyl-3-[(E)-2-methyl-1-oxobut-2-enoxy]butanoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO6/c1-5-11(2)16(21)24-12(3)18(4,23)17(22)25-14-7-9-19-8-6-13(10-20)15(14)19/h5,12-15,20,23H,6-10H2,1-4H3/b11-5+/t12?,13-,14-,15?,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XHRLKHKWQGYBDW-QMYHZGJISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+355.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+355.42596

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC(C)C(C)(C(=O)OC1CCN2C1C(CC2)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+355.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+18  20  3

+17  4  3

+8  7  3

+9  15  6

+

+$$$$
+91749448

+  CDK     0403162237

+

+ 67 69  0  0  0  0  0  0  0  0999 V2000

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+   10.8000   -1.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+   12.6526   -0.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.8687   -3.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   13.9418   -1.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+ 10 12  1  0  0  0  0 

+ 10 35  1  0  0  0  0 

+ 11 13  1  0  0  0  0 

+ 11 17  1  6  0  0  0 

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+ 12 16  1  0  0  0  0 

+ 12 37  1  0  0  0  0 

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+ 13 38  1  0  0  0  0 

+ 13 39  1  0  0  0  0 

+ 14 40  1  0  0  0  0 

+ 14 41  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

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+ 15 43  1  0  0  0  0 

+ 16 44  1  0  0  0  0 

+ 16 45  1  0  0  0  0 

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+ 17 47  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 19 20  1  0  0  0  0 

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+ 21 24  1  0  0  0  0 

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+ 21 49  1  0  0  0  0 

+ 22 25  1  0  0  0  0 

+ 22 50  1  0  0  0  0 

+ 23 51  1  0  0  0  0 

+ 23 52  1  0  0  0  0 

+ 23 53  1  0  0  0  0 

+ 24 26  2  0  0  0  0 

+ 24 27  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+ 25 55  1  0  0  0  0 

+ 25 56  1  0  0  0  0 

+ 26 30  1  0  0  0  0 

+ 26 57  1  0  0  0  0 

+ 27 31  2  0  0  0  0 

+ 27 58  1  0  0  0  0 

+ 28 32  1  0  0  0  0 

+ 29 34  1  0  0  0  0 

+ 30 33  2  0  0  0  0 

+ 30 59  1  0  0  0  0 

+ 31 33  1  0  0  0  0 

+ 31 60  1  0  0  0  0 

+ 32 61  1  0  0  0  0 

+ 32 62  1  0  0  0  0 

+ 32 63  1  0  0  0  0 

+ 33 64  1  0  0  0  0 

+ 34 65  1  0  0  0  0 

+ 34 66  1  0  0  0  0 

+ 34 67  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749448

+

+> <PUBCHEM_COMPOUND_CID>

+91749448

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+764

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+13

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6PAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAAAAAADXzhmAYyCIMABACIAiDSCAICAAAgAAAIiAFIAIgLIDaAlRSHIAAn4AGaiAf42KKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-diacetoxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3R)-2,3-diacetyloxy-2-methylbutanoic acid [(1S,7R)-7-(1-oxo-2-phenylethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-diacetyloxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-(2-phenylethanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-diacetyloxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3R)-2,3-diacetoxy-2-methyl-butyric acid [(1S,7R)-7-(2-phenylacetyl)oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C25H33NO8/c1-16(32-17(2)27)25(4,34-18(3)28)24(30)31-15-20-10-12-26-13-11-21(23(20)26)33-22(29)14-19-8-6-5-7-9-19/h5-9,16,20-21,23H,10-15H2,1-4H3/t16-,20-,21-,23?,25+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ZKJDJIORHUYWFV-QYXLHSSPSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.8

+

+> <PUBCHEM_EXACT_MASS>

+475.220617

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C25H33NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+475.53142

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+108

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+475.220617

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+34

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  6

+11  17  6

+24  26  8

+24  27  8

+26  30  8

+27  31  8

+30  33  8

+31  33  8

+20  4  5

+22  6  6

+10  9  3

+

+$$$$
+91749449

+  CDK     0403162237

+

+ 55 57  0  0  0  0  0  0  0  0999 V2000

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+    6.8010    2.5061    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.8010    1.5061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+   10.5808   -2.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.4441   -3.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.5066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+ 21  6  1  1  0  0  0 

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+ 16 41  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 20 23  1  0  0  0  0 

+ 20 24  2  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 23 26  2  0  0  0  0 

+ 24 27  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 26 28  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 27 28  2  0  0  0  0 

+ 27 53  1  0  0  0  0 

+ 28 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749449

+

+> <PUBCHEM_COMPOUND_CID>

+91749449

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+585

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAABAAAAHgAACAAADXzhmAYyDoMABgCIAiDSCAICAAAkIAAIiAFOCMgLNzaCtRqHcUAn4BGbuYf42CKOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S)-7-[[(2S,3R)-2,3-dihydroxy-2-methyl-butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3R)-2,3-dihydroxy-2-methyl-1-oxobutoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S)-7-[[(2S,3R)-2,3-dihydroxy-2-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxybenzoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S)-7-[[(2S,3R)-2-methyl-2,3-bis(oxidanyl)butanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-oxidanylbenzoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxybenzoic acid [(1R,7S)-7-[[(2S,3R)-2,3-dihydroxy-2-methyl-butanoyl]oxymethyl]pyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H27NO7/c1-12(22)20(2,26)19(25)27-11-13-7-9-21-10-8-16(17(13)21)28-18(24)14-5-3-4-6-15(14)23/h3-6,12-13,16-17,22-23,26H,7-11H2,1-2H3/t12-,13-,16-,17?,20+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HQNBAGWQDKKAMY-OJSLVTQMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.9

+

+> <PUBCHEM_EXACT_MASS>

+393.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+393.43088

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)C3=CC=CC=C3O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+393.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  6

+10  16  6

+20  23  8

+20  24  8

+23  26  8

+24  27  8

+26  28  8

+27  28  8

+19  5  5

+21  6  5

+9  8  3

+

+$$$$
+91749454

+  CDK     0403162237

+

+ 40 41  0  0  0  0  0  0  0  0999 V2000

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+    5.8344    2.1345    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.8344    1.1345    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    6.7806    0.8298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.8834    0.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.3642    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7806    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8834    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2956    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0913   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5962   -0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -1.2846    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    2.3090   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563   -2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.2874   -0.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6950   -1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4956   -2.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3712   -2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4170   -1.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4103   -2.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8084   -3.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5897   -2.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  7  1  1  6  0  0  0 

+  1 13  1  0  0  0  0 

+  2 12  1  0  0  0  0 

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+  3 13  2  0  0  0  0 

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+  7 11  1  0  0  0  0 

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+  8  9  1  0  0  0  0 

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+  8 22  1  0  0  0  0 

+  9 23  1  0  0  0  0 

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+ 10 11  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 17 40  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749454

+

+> <PUBCHEM_COMPOUND_CID>

+91749454

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+282

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACEBIAgAAHQAAGAACQAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-methylbutanoic acid [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-methylbutyric acid [(1R,7S)-7-methylolpyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H23NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h9-12,15H,3-8H2,1-2H3/t9?,10-,11-,12?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BLJYOJVMGNFNQW-BFUDSRACSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+241.167794

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H23NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+241.32662

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OC1CCN2C1C(CC2)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+241.167794

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  6

+14  16  3

+5  4  3

+6  12  6

+

+$$$$
+91749889

+  CDK     0403162237

+

+ 66 67  0  0  0  0  0  0  0  0999 V2000

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+ 31 65  1  0  0  0  0 

+ 31 66  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749889

+

+> <PUBCHEM_COMPOUND_CID>

+91749889

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+759

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADBBYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-methyl-3-[(E)-2-methyl-1-oxobut-2-enoxy]butanoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H35NO7/c1-7-14(3)20(25)30-16(5)23(6,28)22(27)29-13-17-9-11-24-12-10-18(19(17)24)31-21(26)15(4)8-2/h7-8,16-19,28H,9-13H2,1-6H3/b14-7+,15-8+/t16?,17-,18-,19?,23?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VSDNNRUBRVNXFZ-IJWAMGFSSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3

+

+> <PUBCHEM_EXACT_MASS>

+437.241352

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H35NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+437.5265

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)OC(=O)C(=CC)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C)(C(C)OC(=O)/C(=C/C)/C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+102

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+437.241352

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+31

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  1  6

+10  16  6

+21  25  3

+19  5  3

+9  8  3

+

+$$$$
+91749890

+  CDK     0403162237

+

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+ 25 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749890

+

+> <PUBCHEM_COMPOUND_CID>

+91749890

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+548

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFBYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dihydroxy-2-methylbutanoic acid [(1S,7R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dihydroxy-2-methyl-butyric acid [(1S,7R)-7-[(E)-2-methylbut-2-enoyl]oxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO6/c1-5-11(2)16(21)25-14-7-9-19-8-6-13(15(14)19)10-24-17(22)18(4,23)12(3)20/h5,12-15,20,23H,6-10H2,1-4H3/b11-5+/t12?,13-,14-,15?,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FNPHZZNXGBPIPQ-QMYHZGJISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+355.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+355.42596

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C)(C(C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+355.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+18  5  3

+20  6  3

+8  7  3

+9  15  6

+

+$$$$
+91753677

+  CDK     0403162237

+

+ 40 41  0  0  0  0  0  0  0  0999 V2000

+    6.1057   -0.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3100    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6106   -0.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7521    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0412   -0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8488    2.1299    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    4.8488    1.1299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.8978    0.8208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.7951    0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.3100    1.6299    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    3.8978    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7951    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3787    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5888   -0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0842   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3949   -1.2821    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    6.7270   -2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3734   -1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6841   -2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8500    0.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2854    0.7238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4075    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0285    2.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1500    3.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3608    2.7489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3324    2.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5440    3.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8395    1.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8395    2.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6104   -0.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2027   -0.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    2.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4190   -0.9278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5875   -1.8715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2656   -1.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.3130   -2.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1885   -2.4405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0947   -2.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8767   -3.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.2734   -2.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  9  1  1  1  0  0  0 

+  1 15  1  0  0  0  0 

+  2 10  1  0  0  0  0 

+  2 32  1  0  0  0  0 

+  3 14  1  0  0  0  0 

+  3 33  1  0  0  0  0 

+  4 15  2  0  0  0  0 

+  5 18  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 11  1  0  0  0  0 

+  6 12  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 20  1  6  0  0  0 

+  8 10  1  0  0  0  0 

+  8 14  1  1  0  0  0 

+  8 21  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 22  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 23  1  0  0  0  0 

+ 11 24  1  0  0  0  0 

+ 11 25  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91753677

+

+> <PUBCHEM_COMPOUND_CID>

+91753677

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+372

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgAIAICQCAAAAAAAAAAAAAEIAAACEBYIgAAHQAAHIACQAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxo-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-methyl-3-oxobutanoic acid [(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S,8R)-6-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxobutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S,8R)-7-(hydroxymethyl)-6-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-oxidanylidene-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+3-keto-2-methyl-butyric acid [(1R,7S,8R)-6-hydroxy-7-methylol-pyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H21NO5/c1-7(8(2)16)13(18)19-11-3-4-14-5-10(17)9(6-15)12(11)14/h7,9-12,15,17H,3-6H2,1-2H3/t7?,9-,10?,11+,12+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+UEASBNMLRVSIRE-FWQKEWFGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+271.141973

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H21NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+271.30954

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(=O)C)C(=O)OC1CCN2C1C(C(C2)O)CO

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C(=O)C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](C(C2)O)CO

+

+> <PUBCHEM_CACTVS_TPSA>

+87.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+271.141973

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+19

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+5

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+9  1  5

+16  17  3

+10  2  3

+7  20  6

+8  14  5

+

+$$$$
+91991897

+  CDK     0403162237

+

+ 42 43  0  0  0  0  0  0  0  0999 V2000

+    4.5743    0.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0698    0.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9270   -0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7126    1.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8344   -2.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872    1.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3590    1.3852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8834   -0.9239    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.8344   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2956   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8834   -2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7806   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7806   -2.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3642   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0913    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5962    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3804    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3090    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6696    2.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.6481    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2710   -0.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8348   -1.3181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8348   -2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3464   -2.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1355   -3.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9732   -3.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9842   -1.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0707    0.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4775    0.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7020    1.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6950    1.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2874    0.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.7730    0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5897    2.5366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8084    2.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4103    2.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6491    2.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0558    2.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.7760    1.9353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.2548    2.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.5203    3.1487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  8  1  0  0  0  0 

+  1 16  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  3 16  2  0  0  0  0 

+  4 17  2  0  0  0  0 

+  5  9  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  5 13  1  0  0  0  0 

+  6 16  1  0  0  0  0 

+  6 18  1  0  0  0  0 

+  6 31  1  0  0  0  0 

+  7 17  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  7 34  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  9 12  2  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 23  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 11 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 13 14  2  0  0  0  0 

+ 13 27  1  0  0  0  0 

+ 14 28  1  0  0  0  0 

+ 15 29  1  0  0  0  0 

+ 15 30  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 32  1  0  0  0  0 

+ 18 33  1  0  0  0  0 

+ 19 35  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91991897

+

+> <PUBCHEM_COMPOUND_CID>

+91991897

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+377

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceBzOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAQAAAADBzhngY+iJPMFACoAzRnXASCgCAxAiAI2KA4bJkKJuLAsZmNEAhm1gHY6Afw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl N-ethylcarbamate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+N-ethylcarbamic acid [7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl N-ethylcarbamate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl N-ethylcarbamate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+N-ethylcarbamic acid [7-(ethylcarbamoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H21N3O4/c1-3-15-13(18)20-9-10-5-7-17-8-6-11(12(10)17)21-14(19)16-4-2/h5,7,11H,3-4,6,8-9H2,1-2H3,(H,15,18)(H,16,19)

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HSVBSCFAUCISCV-UHFFFAOYSA-N

+

+> <PUBCHEM_EXACT_MASS>

+295.153206

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H21N3O4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+295.33424

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCNC(=O)OCC1=C2C(CCN2C=C1)OC(=O)NCC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCNC(=O)OCC1=C2C(CCN2C=C1)OC(=O)NCC

+

+> <PUBCHEM_CACTVS_TPSA>

+81.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+295.153206

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+8  1  3

+12  14  8

+13  14  8

+5  13  8

+5  9  8

+9  12  8

+

+$$$$
+92019195

+  CDK     0403162237

+

+ 42 43  0  0  0  0  0  0  0  0999 V2000

+    7.2957    1.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5000   -0.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.4479    1.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.5000   -2.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0388   -1.1974    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.0388   -0.1975    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+    6.9851    0.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    4.5000   -0.6975    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.0878   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9851   -1.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5687   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7788    1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2742    1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0000   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4916    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5849    2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5135    2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0396    0.4225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5262    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5976    0.2035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2185   -0.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5508   -1.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3400   -2.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7340   -2.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5224   -1.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0295   -1.1122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0295   -0.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1056    2.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5132    2.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.1742    2.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.7775    2.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9956    2.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3800   -1.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6424    3.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.9070    2.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3846    1.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 10  1  0  0  0  0 

+  1 16  1  0  0  0  0 

+  2 11  1  0  0  0  0 

+  2 17  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 18  1  0  0  0  0 

+  4 15  2  0  0  0  0 

+  5 16  2  0  0  0  0 

+  6 17  2  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 15  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+ 10 14  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 25  1  0  0  0  0 

+ 12 26  1  0  0  0  0 

+ 12 27  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 16 19  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 32  1  0  0  0  0 

+ 18 33  1  0  0  0  0 

+ 19 34  1  0  0  0  0 

+ 19 35  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 20 37  1  0  0  0  0 

+ 20 38  1  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+M  END

+> <cdk:Title>

+92019195

+

+> <PUBCHEM_COMPOUND_CID>

+92019195

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+437

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACAB4AgAAHAAAHIACQAAH+2AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+ethyl 2,7-diacetoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid ethyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+ethyl 2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+ethyl 2,7-diacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,7-diacetoxypyrrolizidine-1-carboxylic acid ethyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H21NO6/c1-4-19-14(18)12-11(21-9(3)17)7-15-6-5-10(13(12)15)20-8(2)16/h10-13H,4-7H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XGKLRJQYPCJLQT-UHFFFAOYSA-N

+

+> <PUBCHEM_EXACT_MASS>

+299.136887

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H21NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+299.31964

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCOC(=O)C1C(CN2C1C(CC2)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCOC(=O)C1C(CN2C1C(CC2)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+82.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+299.136887

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+8

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  3

+11  2  3

+8  7  3

+9  15  3

+

+$$$$
+92233018

+  CDK     0403162237

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

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+    4.6802    0.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1756    0.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0329   -0.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8184    1.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.1112    0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.9402   -1.1565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    6.8865   -0.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.9892   -0.8475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.8865   -2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9892   -2.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4701   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4014   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1971    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7020    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4863    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3930    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4648    1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0621    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4149    1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.7755    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1058    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.1076    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9414   -0.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4990   -0.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3768   -0.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.4522   -2.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2414   -3.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.4770    2.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6014    2.4205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.6063    0.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3639    0.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3821    2.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6955    2.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.5691    3.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+   11.5252    0.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  7  1  0  0  0  0 

+ 10  2  1  1  0  0  0 

+  2 16  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 17  1  0  0  0  0 

+  4 16  2  0  0  0  0 

+  5 17  2  0  0  0  0 

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+  6 52  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 26  1  6  0  0  0 

+  9 13  1  0  0  0  0 

+  9 15  1  6  0  0  0 

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+ 12 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 21  2  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 23  2  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 24  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 25  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+92233018

+

+> <PUBCHEM_COMPOUND_CID>

+92233018

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+584

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-(hydroxymethyl)-2-butenoic acid [(1R,7R,8R)-7-[(E)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylolbut-2-enoic acid [(1R,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5-/t14-,15+,16+,19?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MUIDVKVQYZTVRF-NEQGJZFKSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C\C)/CO)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+90.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  3

+10  2  5

+8  26  6

+9  15  6

+

+$$$$
+92246526

+  CDK     0403162237

+

+ 53 56  0  0  0  0  0  0  0  0999 V2000

+    4.4932    4.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7544    3.7221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8534    3.1008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8433   -0.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5220   -0.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239   -1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0931    2.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662   -1.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8668   -3.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0035   -3.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4467    1.7166    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    3.7899    0.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.6559    0.7448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    3.0529    0.9119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.4580    1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.9423    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5370    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7899   -0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1146    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.9970   -1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1310   -2.0963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    2.9239   -2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6310   -2.9623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.6310   -2.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.4239   -1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6028   -3.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6985   -3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0809    1.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2450    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5867    2.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8684    2.0114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2581    0.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4535    1.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4970    0.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9907   -0.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7518   -0.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0020   -1.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4005   -0.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5163   -2.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8623   -0.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9855   -0.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9855   -1.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4566   -3.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2053   -3.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7490   -2.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0799   -4.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7403   -4.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3170   -3.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4180   -4.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3909   -3.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 22  1  0  0  0  0 

+  2 22  1  0  0  0  0 

+  3 22  1  0  0  0  0 

+ 13  4  1  6  0  0  0 

+  4 15  1  0  0  0  0 

+  5 17  1  0  0  0  0 

+  5 23  1  0  0  0  0 

+  6 20  1  0  0  0  0 

+  6 25  1  0  0  0  0 

+  7 21  2  0  0  0  0 

+  8 23  2  0  0  0  0 

+ 26  9  1  6  0  0  0 

+  9 52  1  0  0  0  0 

+ 27 10  1  6  0  0  0 

+ 10 53  1  0  0  0  0 

+ 11 25  2  0  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 16  1  0  0  0  0 

+ 12 18  1  0  0  0  0 

+ 12 21  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 13 20  1  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 14 31  1  6  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 32  1  1  0  0  0 

+ 16 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 35  1  1  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 23 24  1  0  0  0  0 

+ 24 26  1  0  0  0  0 

+ 24 28  1  6  0  0  0 

+ 24 42  1  0  0  0  0 

+ 25 27  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 26 29  1  0  0  0  0 

+ 27 30  1  0  0  0  0 

+ 28 43  1  0  0  0  0 

+ 28 44  1  0  0  0  0 

+ 28 45  1  0  0  0  0 

+ 29 46  1  0  0  0  0 

+ 29 47  1  0  0  0  0 

+ 29 48  1  0  0  0  0 

+ 30 49  1  0  0  0  0 

+ 30 50  1  0  0  0  0 

+ 30 51  1  0  0  0  0 

+M  CHG  1  12   1

+M  END

+> <cdk:Title>

+92246526

+

+> <PUBCHEM_COMPOUND_CID>

+92246526

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+835

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+11

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PYAAAAAAAAAAAAAAEgAAAWLAAAAsAAAAAAAWAAAAAAAAHwAACAAADXzhgBYCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAADABYAgAAHQAAHJgCTAAH69goOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H23F3NO8/c1-8-12(23)29-9-4-5-22(13(24)18(19,20)21)6-10-17(30-10,11(9)22)7-28-14(25)16(3,27)15(8,2)26/h8-11,26-27H,4-7H2,1-3H3/q+1/t8-,9-,10-,11+,15+,16-,17-,22?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DTXMRZDEXQCIEY-JCKSVNHYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+438.137576

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H23F3NO8+

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+438.37233

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(=O)OC2CC[N+]3(C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4)C(=O)C(F)(F)F

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@@]4(COC(=O)[C@@]([C@@]1(C)O)(C)O)[C@@H](C3)O4)C(=O)C(F)(F)F

+

+> <PUBCHEM_CACTVS_TPSA>

+123

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+438.137576

+

+> <PUBCHEM_TOTAL_CHARGE>

+1

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+7

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+27  10  6

+12  21  3

+14  31  6

+15  32  5

+17  35  5

+24  28  6

+13  4  6

+26  9  6

+

+$$$$
+92263445

+  CDK     0403162237

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

+    6.1945   -3.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9344    0.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4299    0.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -0.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0727    2.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.3654    1.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1945   -2.0151    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.1945   -1.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    7.1407   -0.7104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.2435   -0.7061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.1407   -2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2435   -2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7244   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6557   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.3164    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6691    1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.3869    0.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0297    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+  1  7  1  0  0  0  0 

+ 10  2  1  1  0  0  0 

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+  8  9  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 26  1  6  0  0  0 

+  9 13  1  0  0  0  0 

+  9 15  1  6  0  0  0 

+  9 27  1  0  0  0  0 

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+ 10 28  1  0  0  0  0 

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+ 20 41  1  0  0  0  0 

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+ 24 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+92263445

+

+> <PUBCHEM_COMPOUND_CID>

+92263445

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+584

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-(hydroxymethyl)-2-butenoic acid [(1R,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylolbut-2-enoic acid [(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5+/t14-,15+,16+,19?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MUIDVKVQYZTVRF-AAIHYXKISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C/C)/CO)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+90.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  3

+10  2  5

+8  26  6

+9  15  6

+

+$$$$
+92263446

+  CDK     0403162237

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

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+ 14 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

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+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

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+ 18 20  1  0  0  0  0 

+ 18 23  1  6  0  0  0 

+ 18 39  1  0  0  0  0 

+ 20 21  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 24  2  0  0  0  0 

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+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+92263446

+

+> <PUBCHEM_COMPOUND_CID>

+92263446

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+590

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDFBIAoQAHUAAHgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4+/t10-,12+,13+,14+,15-,18+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+YEXVXKIMPBHRQR-YEZHLNRUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\C[C@@H]([C@@](C(=O)OC[C@@H]2[C@@H](CN3[C@@H]2[C@@H](CC3)OC1=O)O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  5

+18  23  6

+11  2  5

+17  4  6

+8  26  6

+9  27  6

+

+$$$$
+93504569

+  CDK     0403162237

+

+ 34 35  0  0  0  0  0  0  0  0999 V2000

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+    5.5254   -1.6590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4716   -0.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.5254   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0552   -1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4716   -1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+  4  1  1  6  0  0  0 

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+  3  5  1  0  0  0  0 

+  3  7  1  0  0  0  0 

+  3  9  1  0  0  0  0 

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+  5  8  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 17  1  0  0  0  0 

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+  7 19  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  9 10  2  0  0  0  0 

+  9 21  1  0  0  0  0 

+ 10 22  1  0  0  0  0 

+ 11 23  1  0  0  0  0 

+ 11 24  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 25  1  0  0  0  0 

+ 12 26  1  0  0  0  0 

+ 13 27  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+M  END

+> <cdk:Title>

+93504569

+

+> <PUBCHEM_COMPOUND_CID>

+93504569

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+198

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+2

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADBzhngY+gJMMFACgAzRnRASCgCAxAiAI2CA4bJgKJuLAsZmHEAhmwAHY6Afw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_NAME>

+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C12H19NO2/c1-3-14-9-10-5-7-13-8-6-11(12(10)13)15-4-2/h5,7,11H,3-4,6,8-9H2,1-2H3/t11-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VQPMQHGSVIBBRT-LLVKDONJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+209.141579

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C12H19NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+209.28476

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCOCC1=C2C(CCN2C=C1)OCC

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCOCC1=C2[C@@H](CCN2C=C1)OCC

+

+> <PUBCHEM_CACTVS_TPSA>

+23.4

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+209.141579

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+15

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+4  1  6

+3  5  8

+3  9  8

+5  8  8

+8  10  8

+9  10  8

+

+$$$$
+98567771

+  CDK     0403162237

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

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+    3.2872   -0.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.0727    1.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+   11.3654    0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1945   -2.1565    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.1945   -1.1565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    7.1407   -0.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    5.2435   -0.8475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+    5.2435   -2.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7244   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6557   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+   10.0297    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3619    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1956   -0.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7532   -0.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6311   -0.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8897   -3.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6781   -2.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7065   -2.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.1852   -2.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1852   -1.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1949   -1.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1949   -2.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4308    0.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8376    0.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7772    1.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.7313    2.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8557    2.4205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4775    2.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.8606    0.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.6182    0.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.6364    2.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5392    1.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.5851    0.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4608    0.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.8234    3.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9478    3.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9004    2.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   11.7795    0.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  7  1  0  0  0  0 

+ 10  2  1  1  0  0  0 

+  2 16  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 17  1  0  0  0  0 

+  4 16  2  0  0  0  0 

+  5 17  2  0  0  0  0 

+  6 22  1  0  0  0  0 

+  6 52  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 26  1  6  0  0  0 

+  9 13  1  0  0  0  0 

+  9 15  1  6  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 14  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 13  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 21  2  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 23  2  0  0  0  0 

+ 20 39  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 24  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 25  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 24 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+98567771

+

+> <PUBCHEM_COMPOUND_CID>

+98567771

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+584

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADTzhgAYCCAMQBgCIAiDSCAAAAAAAAAAgCAEIAEACFAYAoQAHUAAHIACQMYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-(hydroxymethyl)-2-butenoic acid [(1R,7R,8R)-7-[(Z)-2-methyl-1-oxobut-2-enoxy]-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylolbut-2-enoic acid [(1R,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-pyrrolizidin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5-/t14-,15+,16+,19?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+MUIDVKVQYZTVRF-IZMZWLQRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C\C)/CO)[O-]

+

+> <PUBCHEM_CACTVS_TPSA>

+90.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  3

+10  2  5

+8  26  6

+9  15  6

+

+$$$$
+100916220

+  CDK     0403162237

+

+ 56 58  0  0  0  0  0  0  0  0999 V2000

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+    4.5254    2.7928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.3914    2.2928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+    7.3014   -3.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 10  1  0  0  0  0 

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+ 26 27  1  0  0  0  0 

+ 27 54  1  0  0  0  0 

+ 27 55  1  0  0  0  0 

+ 27 56  1  0  0  0  0 

+M  END

+> <cdk:Title>

+100916220

+

+> <PUBCHEM_COMPOUND_CID>

+100916220

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+659

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADXzhgAYCCAMABACIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQQHEAAGgACaIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H29NO6/c1-12-9-13(2)20(4,27-14(3)22)19(24)25-11-15-5-7-21-8-6-16(18(15)21)26-17(23)10-12/h10,13,15-16,18H,5-9,11H2,1-4H3/t13-,15-,16-,18-,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+SQXZSOKMIUYJBP-CIRADVTDSA-N

+

+> <PUBCHEM_EXACT_MASS>

+379.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+379.44736

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+82.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+379.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+27

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  30  5

+18  24  6

+21  22  1

+16  3  6

+8  28  5

+9  29  6

+

+$$$$
+100976533

+  CDK     0403162237

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+100976533

+

+> <PUBCHEM_COMPOUND_CID>

+100976533

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+560

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAgAAAACAFIAEgDBBIAoQAHUAAGgACbIQP42AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/t12-,13+,14+,16+,18-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+KUYRTCOXLIWTED-YGCRUPCOSA-N

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  23  5

+20  21  1

+15  3  5

+7  25  5

+8  26  6

+9  27  5

+

+$$$$
+101297661

+  CDK     0403162237

+

+ 55 57  0  0  0  0  0  0  0  0999 V2000

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+ 25 53  1  0  0  0  0 

+ 26 49  1  0  0  0  0 

+ 26 50  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101297661

+

+> <PUBCHEM_COMPOUND_CID>

+101297661

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+596

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+8

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAH6/hoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO7/c1-9(2)13-15(21)26-12-5-6-19-7-11(20)10(14(12)19)8-25-16(22)18(4,24)17(13,3)23/h9-14,20,23-24H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,17-,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CYVCLVKKOTUWRC-GCKHXLQISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+371.194402

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+371.42536

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C1C(=O)OC2CCN3C2C(COC(=O)C(C1(C)O)(C)O)C(C3)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2[C@H](COC(=O)[C@]([C@]1(C)O)(C)O)[C@H](C3)O

+

+> <PUBCHEM_CACTVS_TPSA>

+117

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+371.194402

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+7

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  6

+11  29  6

+17  21  5

+12  2  6

+18  4  5

+19  5  5

+9  27  6

+

+$$$$
+101324857

+  CDK     0403162237

+

+ 51 53  0  0  0  0  0  0  0  0999 V2000

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+ 27 28  1  0  0  0  0 

+ 28 49  1  0  0  0  0 

+ 28 50  1  0  0  0  0 

+ 28 51  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101324857

+

+> <PUBCHEM_COMPOUND_CID>

+101324857

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+732

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+2

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAAAAAADVzhngY+iJMMFACoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZ2HEAhm5gHa6If8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C20H23NO7/c1-10-11(2)18(24)27-15-8-16(23)21-7-6-14(17(15)21)9-26-19(25)20(5,12(10)3)28-13(4)22/h6-7,10,12,15H,2,8-9H2,1,3-5H3/t10-,12-,15-,20-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HKLADSWGNVREOU-FZJKJZFMSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.6

+

+> <PUBCHEM_EXACT_MASS>

+389.147452

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C20H23NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+389.39912

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1C(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC(=O)C1=C)(C)OC(=O)C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1[C@H]([C@@](C(=O)OCC2=C3[C@@H](CC(=O)N3C=C2)OC(=O)C1=C)(C)OC(=O)C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+101

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+389.147452

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+28

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  6

+11  19  6

+12  31  5

+13  18  8

+18  25  8

+24  25  8

+8  13  8

+8  24  8

+9  14  5

+

+$$$$
+101360989

+  CDK     0403162237

+

+ 52 54  0  0  0  0  0  0  0  0999 V2000

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+ 19 39  1  0  0  0  0 

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+ 20 24  2  0  0  0  0 

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+ 22 44  1  0  0  0  0 

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+ 24 25  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 50  1  0  0  0  0 

+ 25 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+101360989

+

+> <PUBCHEM_COMPOUND_CID>

+101360989

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+604

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADXzhgAYCCAMQBgCIAiDSCAIAAAAgAAAgCAFIAEgDBBIAoQAHUAAGgACbIYP4/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13+,14-,15-,18-,19?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IZXSCPRWPYQTJH-DYDKREGJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.4

+

+> <PUBCHEM_EXACT_MASS>

+353.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+353.41008

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OC[C@@H]2CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+90.9

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+353.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  3

+10  28  5

+19  23  5

+17  5  6

+8  26  5

+9  27  6

+

+$$$$
+101526912

+  CDK     0403162237

+

+ 46 48  0  0  0  0  0  0  0  0999 V2000

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+ 20 39  1  0  0  0  0 

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+ 24 25  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 25 44  1  0  0  0  0 

+ 25 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101526912

+

+> <PUBCHEM_COMPOUND_CID>

+101526912

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+629

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzX3XAaCgCAxAiAI2CF4bNgLJvbAsZmHUAhm5gHb6Yf8/B7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H21NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-14(20)8-13(15(12)19)25-16(11)21/h4-6,10,13,23H,7-9H2,1-3H3/b11-4-/t10-,13-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GIJYIMKQGYYPHX-ZMDFTLIUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+347.136887

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H21NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+347.36244

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CC(=O)N3C=C2)OC1=O)(C)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+94.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+347.136887

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  14  8

+14  22  8

+21  22  8

+10  3  6

+7  11  8

+7  21  8

+8  16  5

+9  27  5

+

+$$$$
+101689715

+  CDK     0403162237

+

+ 45 47  0  0  0  0  0  0  0  0999 V2000

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+ 18 23  2  0  0  0  0 

+ 19 22  2  0  0  0  0 

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+ 22 39  1  0  0  0  0 

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+ 23 41  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101689715

+

+> <PUBCHEM_COMPOUND_CID>

+101689715

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+598

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADFzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bNgLJvLAsZmHUAhmwAHb+Yf4/B5OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H21NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,7,14,22H,2,6,8-10H2,1,3H3/b12-4+/t14-,18-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VNYIJSUKUCSHBU-GZNJTRRFSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1

+

+> <PUBCHEM_EXACT_MASS>

+331.141973

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H21NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+331.36304

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C1CC(=C)C(C(=O)OCC2=C3C(CCN3C=C2)OC1=O)(C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C/1\CC(=C)[C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+77.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+331.141973

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  13  8

+12  13  8

+15  3  6

+6  12  8

+6  8  8

+7  25  5

+8  11  8

+

+$$$$
+101793685

+  CDK     0403162237

+

+ 51 54  0  0  0  0  0  0  0  0999 V2000

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+ 24 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101793685

+

+> <PUBCHEM_COMPOUND_CID>

+101793685

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+580

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+0

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAeLEAAAAAAAAAAAWAAAAAAAAHgAACAAAD3zhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADABIAgAAHQAAGAACTAAH6/n7PgAAAAAAAAAAAAAAAAAAAAYAADAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO5/c1-10-8-18(22)11(2)17(10,3)15(20)23-9-12-4-6-19-7-5-13(14(12)19)24-16(18)21/h10-14,22H,4-9H2,1-3H3/t10-,11+,12?,13?,14+,17-,18?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+TZJVJPBTBRNXPC-MXAZPOADSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.7

+

+> <PUBCHEM_EXACT_MASS>

+337.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+337.41068

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC1CC2(C(C1(C(=O)OCC3CCN4C3C(CC4)OC2=O)C)C)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]1CC2([C@@H]([C@]1(C(=O)OCC3CCN4[C@H]3C(CC4)OC2=O)C)C)O

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+337.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+11  24  6

+12  15  3

+13  17  3

+10  3  3

+7  22  5

+8  25  6

+9  23  6

+

+$$$$
+101992452

+  CDK     0403162237

+

+ 50 52  0  0  0  0  0  0  0  0999 V2000

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+    4.3170   -2.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0166    0.6906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.3909   -2.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  8 17  1  0  0  0  0 

+  9 11  1  6  0  0  0 

+  9 16  1  0  0  0  0 

+  9 26  1  0  0  0  0 

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+ 10 20  1  0  0  0  0 

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+ 11 22  1  0  0  0  0 

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+ 12 14  1  0  0  0  0 

+ 12 28  1  6  0  0  0 

+ 13 18  2  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 29  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 15 31  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 17 33  1  0  0  0  0 

+ 17 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 18 24  1  0  0  0  0 

+ 18 25  1  0  0  0  0 

+ 19 36  1  0  0  0  0 

+ 19 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 23 25  2  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 24 47  1  0  0  0  0 

+ 24 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101992452

+

+> <PUBCHEM_COMPOUND_CID>

+101992452

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+566

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAABgAAAHgAACAAADVzhngY+iJMMFgCoAzT3TAaCgCAxAiAI2CF4bJgLJvbAsZmHUAhn4AHb6Af6/hoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H25NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,7,10,12-13,22-23H,6,8-9H2,1-4H3/t12-,13-,17+,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XATLCDNWKKPINJ-OSLDLMBLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+351.168188

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H25NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+351.3942

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C1C(=O)OC2CCN3C2=C(COC(=O)C(C1(C)O)(C)O)C=C3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@@]1(C)O)(C)O)C=C3

+

+> <PUBCHEM_CACTVS_TPSA>

+98

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+351.168188

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  28  6

+13  18  8

+18  25  8

+8  2  6

+23  25  8

+10  3  5

+7  13  8

+7  23  8

+9  11  6

+

+$$$$
+102207684

+  CDK     0403162237

+

+ 56 57  0  0  0  0  0  0  0  0999 V2000

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+   10.6481    2.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.8344   -1.3509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+ 10  1  1  1  0  0  0 

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+  4 18  2  0  0  0  0 

+ 19  5  1  6  0  0  0 

+  5 52  1  0  0  0  0 

+ 22  6  1  6  0  0  0 

+  6 56  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 12  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 26  1  6  0  0  0 

+  9 11  1  0  0  0  0 

+  9 15  1  1  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 14  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

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+ 12 32  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 14 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 15 37  1  0  0  0  0 

+ 15 38  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 21 42  1  0  0  0  0 

+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 22 25  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+ 23 46  1  0  0  0  0 

+ 23 47  1  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 24 49  1  0  0  0  0 

+ 24 50  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+ 25 53  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+ 25 55  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102207684

+

+> <PUBCHEM_COMPOUND_CID>

+102207684

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+498

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,7R,8R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-dihydroxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S,3R)-2,3-dihydroxy-2-methylbutanoic acid [(1S,7R,8R)-7-(2-methyl-1-oxobutoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,7R,8R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-dihydroxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,7R,8R)-7-(2-methylbutanoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-methyl-2,3-bis(oxidanyl)butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S,3R)-2,3-dihydroxy-2-methyl-butyric acid [(1S,7R,8R)-7-(2-methylbutanoyloxy)pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H31NO6/c1-5-11(2)16(21)25-14-7-9-19-8-6-13(15(14)19)10-24-17(22)18(4,23)12(3)20/h11-15,20,23H,5-10H2,1-4H3/t11?,12-,13-,14-,15-,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GOUCUXKGKNFFFZ-ZJEBPXGUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.4

+

+> <PUBCHEM_EXACT_MASS>

+357.215138

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H31NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+357.44184

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C)(C(C)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@](C)([C@@H](C)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+357.215138

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  5

+17  21  3

+19  5  6

+22  6  6

+8  26  6

+9  15  5

+

+$$$$
+102207687

+  CDK     0403162237

+

+ 54 55  0  0  0  0  0  0  0  0999 V2000

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+    5.5014   -1.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9104   -0.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743    1.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9344    2.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4087   -3.4199    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    8.4087   -2.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    9.3550   -2.1152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    7.4577   -2.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    9.9386   -2.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.3550   -3.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4577   -3.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8699   -2.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 14 35  1  0  0  0  0 

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+ 16 17  1  0  0  0  0 

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+ 18 40  1  0  0  0  0 

+ 19 41  1  0  0  0  0 

+ 19 42  1  0  0  0  0 

+ 19 43  1  0  0  0  0 

+ 20 45  1  0  0  0  0 

+ 20 46  1  0  0  0  0 

+ 20 47  1  0  0  0  0 

+ 21 22  1  0  0  0  0 

+ 22 23  1  0  0  0  0 

+ 22 24  2  0  0  0  0 

+ 23 48  1  0  0  0  0 

+ 23 49  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+ 24 25  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+ 25 52  1  0  0  0  0 

+ 25 53  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102207687

+

+> <PUBCHEM_COMPOUND_CID>

+102207687

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+548

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEADFBYAoQAHUAAHIACTIYHw0AIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-methyl-3-[(E)-2-methyl-1-oxobut-2-enoxy]butanoic acid [(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(1R,7S,8R)-7-methylolpyrrolizidin-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO6/c1-5-11(2)16(21)24-12(3)18(4,23)17(22)25-14-7-9-19-8-6-13(10-20)15(14)19/h5,12-15,20,23H,6-10H2,1-4H3/b11-5+/t12?,13-,14-,15-,18?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+XHRLKHKWQGYBDW-HKMXSSMOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+355.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+355.42596

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC(C)C(C)(C(=O)OC1CCN2C1C(CC2)CO)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)CO)O

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+355.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  5

+18  20  3

+17  4  3

+8  26  6

+9  15  5

+

+$$$$
+102372765

+  CDK     0403162237

+

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+ 22 44  1  0  0  0  0 

+ 22 45  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102372765

+

+> <PUBCHEM_COMPOUND_CID>

+102372765

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+442

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAkAAAAAAAWAAAAAAAAHgAACAAADTzxgAcCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAASEB4AgAAnQAAHJgCUAAH//ArOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+ethyl (1S,2R,7S,8R)-2-hydroxy-3-oxo-7-tetrahydropyran-2-yloxy-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1S,2R,7S,8R)-2-hydroxy-7-(2-oxanyloxy)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid ethyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+ethyl (1S,2R,7S,8R)-2-hydroxy-7-(oxan-2-yloxy)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+ethyl (1S,2R,7S,8R)-7-(oxan-2-yloxy)-2-oxidanyl-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1S,2R,7S,8R)-2-hydroxy-3-keto-7-tetrahydropyran-2-yloxy-pyrrolizidine-1-carboxylic acid ethyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H23NO6/c1-2-20-15(19)11-12-9(22-10-5-3-4-8-21-10)6-7-16(12)14(18)13(11)17/h9-13,17H,2-8H2,1H3/t9-,10?,11-,12-,13+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+FKPVLSDANLAVLX-HNMFLPSRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.6

+

+> <PUBCHEM_EXACT_MASS>

+313.152537

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H23NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+313.34622

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCOC(=O)C1C2C(CCN2C(=O)C1O)OC3CCCCO3

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCOC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1O)OC3CCCCO3

+

+> <PUBCHEM_CACTVS_TPSA>

+85.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+313.152537

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  1  3

+9  1  5

+10  15  5

+13  2  6

+8  23  5

+

+$$$$
+102372767

+  CDK     0403162237

+

+ 46 48  0  0  0  0  0  0  0  0999 V2000

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+ 21 44  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102372767

+

+> <PUBCHEM_COMPOUND_CID>

+102372767

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+377

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAkAAAAAAAWAAAAAAAAHgAACAAADTzxgAcCCAMABgAIAACQCAAAAAAAAAAAAAEIAAASEB4AgAAnQAAHIACUAAH++AoOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+ethyl (1S,2R,7S,8R)-2-hydroxy-7-tetrahydropyran-2-yloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(1S,2R,7S,8R)-2-hydroxy-7-(2-oxanyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylic acid ethyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+ethyl (1S,2R,7S,8R)-2-hydroxy-7-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+ethyl (1S,2R,7S,8R)-7-(oxan-2-yloxy)-2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(1S,2R,7S,8R)-2-hydroxy-7-tetrahydropyran-2-yloxy-pyrrolizidine-1-carboxylic acid ethyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H25NO5/c1-2-19-15(18)13-10(17)9-16-7-6-11(14(13)16)21-12-5-3-4-8-20-12/h10-14,17H,2-9H2,1H3/t10-,11-,12?,13+,14-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HXRNDFAITKWBGV-ZVAZOHRGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.2

+

+> <PUBCHEM_EXACT_MASS>

+299.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+299.3627

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCOC(=O)C1C(CN2C1C(CC2)OC3CCCCO3)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCOC(=O)[C@@H]1[C@H](CN2[C@H]1[C@H](CC2)OC3CCCCO3)O

+

+> <PUBCHEM_CACTVS_TPSA>

+68.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+299.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  1  3

+9  1  5

+10  2  6

+7  22  5

+8  14  5

+

+$$$$
+102442056

+  CDK     0403162237

+

+ 54 56  0  0  0  0  0  0  0  0999 V2000

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+ 25 53  1  0  0  0  0 

+ 25 54  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102442056

+

+> <PUBCHEM_COMPOUND_CID>

+102442056

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+568

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAAD3zhgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACEBYAgAAHQAAHIACQAAH4/goPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO6/c1-5-17(3)16(22)25-13-6-7-19-8-12(20)11(14(13)19)9-24-15(21)10(2)18(17,4)23/h10-14,20,23H,5-9H2,1-4H3/t10-,11-,12+,13-,14?,17+,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+PBNZHFUUVMKYRC-NYWZEZTISA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+355.199488

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+355.42596

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1(C(=O)OC2CCN3C2C(COC(=O)C(C1(C)O)C)C(C3)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@]1(C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+96.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+355.199488

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  6

+16  21  6

+19  24  6

+11  2  6

+17  4  5

+8  7  3

+9  27  6

+

+$$$$
+102442057

+  CDK     0403162237

+

+ 53 55  0  0  0  0  0  0  0  0999 V2000

+    5.5220    0.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9239    0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9616    0.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2076    1.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8668   -2.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9662   -0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8651    2.9878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6559    2.0160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+    2.9239   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2483   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3203   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1548    2.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0538    1.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2989    1.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6244    1.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7955    2.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    6.4435    3.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7251    3.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0020   -0.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4005    0.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.1195    0.4403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0223   -0.4311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4566   -2.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2053   -2.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7490   -1.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3664   -0.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6755   -2.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0110   -3.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8211   -2.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4180   -3.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9106   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8549   -1.6751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7300   -1.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 11  1  0  0  0  0 

+  1 20  1  0  0  0  0 

+  2 16  1  0  0  0  0 

+  2 24  1  0  0  0  0 

+ 13  3  1  6  0  0  0 

+  3 46  1  0  0  0  0 

+  4 15  2  0  0  0  0 

+ 18  5  1  1  0  0  0 

+  5 50  1  0  0  0  0 

+  6 20  2  0  0  0  0 

+  7 24  2  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 14  1  0  0  0  0 

+  8 15  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 10 16  1  0  0  0  0 

+ 10 28  1  6  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 29  1  6  0  0  0 

+ 12 14  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 21  1  0  0  0  0 

+ 17 22  1  6  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 23  1  0  0  0  0 

+ 19 24  1  0  0  0  0 

+ 19 25  1  6  0  0  0 

+ 19 37  1  0  0  0  0 

+ 21 26  1  0  0  0  0 

+ 21 38  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 22 40  1  0  0  0  0 

+ 22 41  1  0  0  0  0 

+ 22 42  1  0  0  0  0 

+ 23 43  1  0  0  0  0 

+ 23 44  1  0  0  0  0 

+ 23 45  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+ 25 49  1  0  0  0  0 

+ 26 51  1  0  0  0  0 

+ 26 52  1  0  0  0  0 

+ 26 53  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102442057

+

+> <PUBCHEM_COMPOUND_CID>

+102442057

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+637

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+1

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAAD3zhgAYCCAMABgAIAAGQGAIAAAAAAAAAAAFIAAACEBYAgAAHQAAHJgCQAAH+/grPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H27NO7/c1-5-17(3)16(23)26-11-6-7-19-12(11)10(13(20)14(19)21)8-25-15(22)9(2)18(17,4)24/h9-13,20,24H,5-8H2,1-4H3/t9-,10+,11-,12?,13-,17+,18+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HCELONNSPUFZFZ-ZRZULYOVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.2

+

+> <PUBCHEM_EXACT_MASS>

+369.178752

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H27NO7

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+369.40948

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC1(C(=O)OC2CCN3C2C(COC(=O)C(C1(C)O)C)C(C3=O)O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@]1(C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3=O)O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+113

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+369.178752

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+26

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+6

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  28  6

+11  29  6

+17  22  6

+19  25  6

+13  3  6

+18  5  5

+9  8  3

+

+$$$$
+102588231

+  CDK     0403162237

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

+    4.9814    0.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2414   -3.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4768    0.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6453    1.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3341   -0.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4070    2.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2414   -2.0838    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.2414   -1.0838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    7.1877   -0.7791    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.2904   -0.7748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.1877   -2.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2904   -2.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.5352    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0543    3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.8002   -0.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.5392    2.1102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.5936    3.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2154    3.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+ 10  1  1  1  0  0  0 

+  1 16  1  0  0  0  0 

+  2  7  1  0  0  0  0 

+  3 15  1  0  0  0  0 

+  3 36  1  0  0  0  0 

+ 17  4  1  1  0  0  0 

+  4 45  1  0  0  0  0 

+  5 16  2  0  0  0  0 

+ 19  6  1  1  0  0  0 

+  6 49  1  0  0  0  0 

+  7  8  1  0  0  0  0 

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+  7 12  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 10  1  0  0  0  0 

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+  9 15  1  0  0  0  0 

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+ 15 35  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 21 39  1  0  0  0  0 

+ 21 40  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 22 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+M  CHG  1   2  -1

+M  CHG  1   7   1

+M  END

+> <cdk:Title>

+102588231

+

+> <PUBCHEM_COMPOUND_CID>

+102588231

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+430

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADXzhgAYCCAMQBgAIAACQCAIAAAAAAAAgAAFIAAADEBYAgAAHQAAHIACTAAHw0AIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl] ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8R)-7-(hydroxymethyl)-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl] (2S)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8R)-7-methylol-4-oxido-pyrrolizidin-4-ium-1-yl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H27NO6/c1-9(2)15(20,10(3)18)14(19)22-12-5-7-16(21)6-4-11(8-17)13(12)16/h9-13,17-18,20H,4-8H2,1-3H3/t10-,11?,12+,13+,15-,16?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BWEKHPXDFUXWMC-ISDFNWEQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.2

+

+> <PUBCHEM_EXACT_MASS>

+317.183838

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H27NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+317.37798

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OC1CC[N+]2(C1C(CC2)CO)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(CC2)CO)[O-])O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+105

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+317.183838

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  5

+7  2  3

+17  4  5

+19  6  5

+8  23  6

+9  15  3

+

+$$$$
+102596225

+  CDK     0403162237

+

+ 48 49  0  0  0  0  0  0  0  0999 V2000

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+    3.5000   -0.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2742    0.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1315    0.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5687   -2.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5000   -2.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9170    2.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0388   -1.4621    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.0388   -0.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.9851   -0.1574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.0878   -0.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.5687   -0.9621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.9851   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5000   -0.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.0878   -1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2957    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8006    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0687   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0000   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.5849    1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4916    1.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0687   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.5634    2.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0400    0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5976   -0.0612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5262    0.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.8504   -1.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7340   -2.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5224   -2.0761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2185   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5508   -2.0811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3400   -2.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2752    1.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6819    0.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0813    2.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3000    2.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9019    1.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0687   -2.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.6887   -1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.0687   -1.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3800   -1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.6912    1.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+   10.1701    2.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4355    2.7628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+ 12  1  1  1  0  0  0 

+  1 18  1  0  0  0  0 

+ 13  2  1  6  0  0  0 

+  2 19  1  0  0  0  0 

+ 15  3  1  6  0  0  0 

+  3 20  1  0  0  0  0 

+  4 17  1  0  0  0  0 

+  4 21  1  0  0  0  0 

+  5 18  2  0  0  0  0 

+  6 19  2  0  0  0  0 

+  7 20  2  0  0  0  0 

+  8 21  2  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 14  1  0  0  0  0 

+  9 16  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 12  1  0  0  0  0 

+ 10 26  1  1  0  0  0 

+ 11 13  1  0  0  0  0 

+ 11 17  1  1  0  0  0 

+ 11 27  1  0  0  0  0 

+ 12 15  1  0  0  0  0 

+ 12 28  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 14 30  1  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 16 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 18 22  1  0  0  0  0 

+ 19 23  1  0  0  0  0 

+ 20 24  1  0  0  0  0 

+ 21 25  1  0  0  0  0 

+ 22 37  1  0  0  0  0 

+ 22 38  1  0  0  0  0 

+ 22 39  1  0  0  0  0 

+ 23 40  1  0  0  0  0 

+ 23 41  1  0  0  0  0 

+ 23 42  1  0  0  0  0 

+ 24 43  1  0  0  0  0 

+ 24 44  1  0  0  0  0 

+ 24 45  1  0  0  0  0 

+ 25 46  1  0  0  0  0 

+ 25 47  1  0  0  0  0 

+ 25 48  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102596225

+

+> <PUBCHEM_COMPOUND_CID>

+102596225

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+562

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+9

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6PAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADTzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAAIAAADAAIAgAAHAAAHAACSAAHw8A4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,2S,6S,7S,8S)-2,6,7-triacetoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1S,2S,6S,7S,8S)-2,6,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,2S,6S,7S,8S)-2,6,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,2S,6S,7S,8S)-2,6,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1S,2S,6S,7S,8S)-2,6,7-triacetoxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H23NO8/c1-8(18)22-7-12-13(23-9(2)19)5-17-6-14(24-10(3)20)16(15(12)17)25-11(4)21/h12-16H,5-7H2,1-4H3/t12-,13+,14-,15-,16+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LTFPXWIKZYUUCN-XFIYOXNOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+-0.1

+

+> <PUBCHEM_EXACT_MASS>

+357.142367

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H23NO8

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+357.35572

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=O)OCC1C(CN2C1C(C(C2)OC(=O)C)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=O)OC[C@H]1[C@@H](CN2[C@@H]1[C@@H]([C@H](C2)OC(=O)C)OC(=O)C)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+108

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+357.142367

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+25

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+16

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+12  1  5

+10  26  5

+11  17  5

+13  2  6

+15  3  6

+

+$$$$
+102596226

+  CDK     0403162237

+

+ 71 72  0  0  0  0  0  0  0  0999 V2000

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+    3.3660   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4347   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1402    0.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+ 21 27  1  0  0  0  0 

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+ 22 59  1  0  0  0  0 

+ 23 54  1  0  0  0  0 

+ 23 55  1  0  0  0  0 

+ 23 56  1  0  0  0  0 

+ 24 51  1  0  0  0  0 

+ 24 52  1  0  0  0  0 

+ 24 53  1  0  0  0  0 

+ 25 26  1  0  0  0  0 

+ 26 28  1  0  0  0  0 

+ 26 29  1  0  0  0  0 

+ 26 30  1  0  0  0  0 

+ 27 60  1  0  0  0  0 

+ 27 61  1  0  0  0  0 

+ 27 62  1  0  0  0  0 

+ 28 63  1  0  0  0  0 

+ 28 69  1  0  0  0  0 

+ 28 70  1  0  0  0  0 

+ 29 64  1  0  0  0  0 

+ 29 65  1  0  0  0  0 

+ 29 71  1  0  0  0  0 

+ 30 66  1  0  0  0  0 

+ 30 67  1  0  0  0  0 

+ 30 68  1  0  0  0  0 

+M  END

+> <cdk:Title>

+102596226

+

+> <PUBCHEM_COMPOUND_CID>

+102596226

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+627

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+7

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+10

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAAD3zhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAADAAIAgAAHAAAHAACSAAHw8A4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,2S,6S,7S,8S)-2-acetoxy-6,7-ditert-butoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,2-dimethylpropanoic acid [(1S,2S,6S,7S,8S)-2-acetyloxy-6,7-bis[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,2S,6S,7S,8S)-2-acetyloxy-6,7-bis[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,2S,6S,7S,8S)-2-acetyloxy-6,7-bis[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,2-dimethylpropionic acid [(1S,2S,6S,7S,8S)-2-acetoxy-6,7-ditert-butoxy-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H41NO6/c1-14(25)28-16-11-24-12-17(29-22(5,6)7)19(30-23(8,9)10)18(24)15(16)13-27-20(26)21(2,3)4/h15-19H,11-13H2,1-10H3/t15-,16+,17-,18-,19+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+OPFQNTYLIVRKII-XCDZQEORSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+3.2

+

+> <PUBCHEM_EXACT_MASS>

+427.293388

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H41NO6

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+427.57474

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=O)OC1CN2CC(C(C2C1COC(=O)C(C)(C)C)OC(C)(C)C)OC(C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=O)O[C@@H]1CN2C[C@@H]([C@H]([C@@H]2[C@H]1COC(=O)C(C)(C)C)OC(C)(C)C)OC(C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+74.3

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+427.293388

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+10  1  5

+11  2  6

+12  3  6

+8  31  5

+9  15  5

+

+$$$$
+6440436
+  -OEChem-03271611152D
+
+ 38 39  0     1  0  0  0  0  0999 V2000
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+    4.7290   -2.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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+    2.3100   -0.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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+    2.0000    1.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.6569    2.2679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.4300    3.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.5831    2.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
+  7  1  1  1  0  0  0
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+ 14 16  2  0  0  0  0
+ 15 32  1  0  0  0  0
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+ 15 34  1  0  0  0  0
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+ 16 35  1  0  0  0  0
+ 17 36  1  0  0  0  0
+ 17 37  1  0  0  0  0
+ 17 38  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+6440436
+
+> <PUBCHEM_COMPOUND_CANONICALIZED>
+1
+
+> <PUBCHEM_CACTVS_COMPLEXITY>
+327
+
+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+4
+
+> <PUBCHEM_CACTVS_HBOND_DONOR>
+1
+
+> <PUBCHEM_CACTVS_ROTATABLE_BOND>
+4
+
+> <PUBCHEM_CACTVS_SUBSKEYS>
+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAHUAAHAACQIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
+
+> <PUBCHEM_IUPAC_OPENEYE_NAME>
+[(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_CAS_NAME>
+(Z)-2-methyl-2-butenoic acid [(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] ester
+
+> <PUBCHEM_IUPAC_NAME>
+[(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
+[(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate
+
+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
+(Z)-2-methylbut-2-enoic acid [(1S,2R,8S)-1-methylolpyrrolizidin-2-yl] ester
+
+> <PUBCHEM_IUPAC_INCHI>
+InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1
+
+> <PUBCHEM_IUPAC_INCHIKEY>
+HQARVRYBUBTANR-JTPMTOLCSA-N
+
+> <PUBCHEM_XLOGP3_AA>
+1.3
+
+> <PUBCHEM_EXACT_MASS>
+239.152144
+
+> <PUBCHEM_MOLECULAR_FORMULA>
+C13H21NO3
+
+> <PUBCHEM_MOLECULAR_WEIGHT>
+239.31074
+
+> <PUBCHEM_OPENEYE_CAN_SMILES>
+CC=C(C)C(=O)OC1CN2CCCC2C1CO
+
+> <PUBCHEM_OPENEYE_ISO_SMILES>
+C/C=C(/C)\C(=O)O[C@H]1CN2CCC[C@H]2[C@H]1CO
+
+> <PUBCHEM_CACTVS_TPSA>
+49.8
+
+> <PUBCHEM_MONOISOTOPIC_WEIGHT>
+239.152144
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+5
+255
+
+> <PUBCHEM_BONDANNOTATIONS>
+7  1  5
+5  18  6
+6  12  5
+
+$$$$
+656392

+  CDK     0423161651

+

+ 43 44  0  0  0  0  0  0  0  0999 V2000

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+    7.1216    2.7140    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.1216    1.7140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+    5.5827    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.3090   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9563   -2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    5.8831   -0.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4755    0.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9897   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8936   -1.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2874   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.6950   -1.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4956   -3.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3712   -3.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4170   -2.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4103   -2.8314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8084   -3.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5897   -3.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3206   -0.2987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 12  1  0  0  0  0 

+  1 13  1  0  0  0  0 

+ 14  2  1  1  0  0  0 

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+  3 13  2  0  0  0  0 

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+  4  9  1  0  0  0  0 

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+  5  7  1  0  0  0  0 

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+  6  8  1  0  0  0  0 

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+  6 20  1  0  0  0  0 

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+  7 22  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  6  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+ 18 42  1  0  0  0  0 

+M  END

+> <cdk:Title>

+656392

+

+> <PUBCHEM_COMPOUND_CID>

+656392

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+295

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBIAgAAGQAAGAACDAAG4wAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-3-methyl-pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R,3R)-2-hydroxy-3-methylpentanoic acid [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-3-methylpentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-3-methyl-2-oxidanyl-pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R,3R)-2-hydroxy-3-methyl-valeric acid [(1S,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H25NO3/c1-3-10(2)13(16)14(17)18-9-11-6-8-15-7-4-5-12(11)15/h10-13,16H,3-9H2,1-2H3/t10-,11-,12+,13-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+AVBKRVFZNFJQBK-FVCCEPFGSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.2

+

+> <PUBCHEM_EXACT_MASS>

+255.183444

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H25NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+255.3532

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(C(=O)OCC1CCN2C1CCC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@@H](C)[C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+255.183444

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+18

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  17  6

+14  2  5

+5  19  6

+6  12  5

+

+$$$$
+10806120

+  CDK     0423161651

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

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+ 15  2  1  1  0  0  0 

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+ 18  3  1  6  0  0  0 

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+  4 16  2  0  0  0  0 

+  5 22  2  0  0  0  0 

+  6  7  1  0  0  0  0 

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+  8 14  1  6  0  0  0 

+  8 25  1  0  0  0  0 

+  9 13  1  0  0  0  0 

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+ 10 11  1  0  0  0  0 

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+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

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+ 12 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 14 37  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 19 43  1  0  0  0  0 

+ 19 44  1  0  0  0  0 

+ 19 45  1  0  0  0  0 

+ 20 40  1  0  0  0  0 

+ 20 41  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 21 47  1  0  0  0  0 

+ 21 48  1  0  0  0  0 

+ 22 23  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+ 23 51  1  0  0  0  0 

+ 23 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10806120

+

+> <PUBCHEM_COMPOUND_CID>

+10806120

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+452

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetoxyethyl]-2-hydroxy-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-acetyloxyethyl]-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2-[(1R)-1-acetoxyethyl]-2-hydroxy-3-methyl-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H29NO5/c1-11(2)17(21,12(3)23-13(4)19)16(20)22-10-14-7-9-18-8-5-6-15(14)18/h11-12,14-15,21H,5-10H2,1-4H3/t12-,14+,15+,17+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+OPIPQZJQFXCYJD-DYWXZXKOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2

+

+> <PUBCHEM_EXACT_MASS>

+327.204573

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H29NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+327.41586

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)OC(=O)C)(C(=O)OCC1CCN2C1CCC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)OC(=O)C

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+327.204573

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  2  5

+18  3  6

+7  24  6

+8  14  6

+

+$$$$
+10523

+  CDK     0423161651

+

+ 48 49  0  0  0  0  0  0  0  0999 V2000

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+    7.4190    2.1371    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.4190    1.1371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    6.4680    0.8281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    6.4680    2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3652    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3652    2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8802    1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.9488    1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1589   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8936   -1.4898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

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+ 20 43  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 21 47  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   6   1

+M  END

+> <cdk:Title>

+10523

+

+> <PUBCHEM_COMPOUND_CID>

+10523

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+402

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADXzhgAYCCAMQBgAIAACQCAIAAAAAAAAgAAFIAAABEBYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,8S)-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(1S,8S)-4-oxidopyrrolizidin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-,16?/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+DLNWZIVYKQXLTN-CGYUPCHJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+301.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+301.37858

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1CC[N+]2(C1CCC2)[O-])O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])O

+

+> <PUBCHEM_CACTVS_TPSA>

+84.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+301.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  3

+18  37  3

+15  3  6

+7  22  6

+8  14  5

+

+$$$$
+26477

+  CDK     0423161651

+

+ 47 48  0  0  0  0  0  0  0  0999 V2000

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+ 20 43  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+ 20 45  1  0  0  0  0 

+M  END

+> <cdk:Title>

+26477

+

+> <PUBCHEM_COMPOUND_CID>

+26477

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+360

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(1S,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BWQSLRZZOVFVHJ-VYHDIPPYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.4

+

+> <PUBCHEM_EXACT_MASS>

+285.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+285.37918

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+70

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+285.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  36  3

+14  2  6

+6  21  6

+7  13  5

+

+$$$$
+155104

+  CDK     0423161651

+

+ 50 51  0  0  0  0  0  0  0  0999 V2000

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+ 14 15  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 17  1  0  0  0  0 

+ 15 18  1  0  0  0  0 

+ 15 19  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 17 20  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

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+ 18 39  1  0  0  0  0 

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+ 20 43  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+ 20 45  1  0  0  0  0 

+ 21 47  1  0  0  0  0 

+ 21 48  1  0  0  0  0 

+ 21 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+155104

+

+> <PUBCHEM_COMPOUND_CID>

+155104

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+375

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+7

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAG4wAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoic acid 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-(1-hydroxyethyl)-3-methyl-2-oxidanyl-pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-(1-hydroxyethyl)-3-methyl-valeric acid pyrrolizidin-1-ylmethyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H29NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h11-14,18,20H,4-10H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+VBLBKKUAYMFOAG-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.7

+

+> <PUBCHEM_EXACT_MASS>

+299.209658

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H29NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+299.40576

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+70

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+299.209658

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+5

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  16  3

+15  36  3

+17  37  3

+6  22  3

+7  23  3

+

+$$$$
+155153

+  CDK     0423161651

+

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+ 20 43  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+ 20 45  1  0  0  0  0 

+M  END

+> <cdk:Title>

+155153

+

+> <PUBCHEM_COMPOUND_CID>

+155153

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+360

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-oxidanyl-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12-,13-,15+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+BWQSLRZZOVFVHJ-PWNZVWSESA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.4

+

+> <PUBCHEM_EXACT_MASS>

+285.194008

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H27NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+285.37918

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+70

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+285.194008

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  2  6

+17  4  5

+6  21  6

+7  13  6

+

+$$$$
+169554

+  CDK     0423161651

+

+ 44 45  0  0  0  0  0  0  0  0999 V2000

+    5.2904    0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.5392   -2.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.7787   -2.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5257    0.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 13  1  0  0  0  0 

+  1 14  1  0  0  0  0 

+  2 16  1  0  0  0  0 

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+  3 15  1  0  0  0  0 

+  3 44  1  0  0  0  0 

+  4 14  2  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5 10  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6  8  1  0  0  0  0 

+  6 20  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 13  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  8 12  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 12  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 13 33  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 18 38  1  0  0  0  0 

+ 18 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 19 41  1  0  0  0  0 

+ 19 42  1  0  0  0  0 

+M  END

+> <cdk:Title>

+169554

+

+> <PUBCHEM_COMPOUND_CID>

+169554

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+335

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAG4wAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-3-methyl-pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dihydroxy-3-methylpentanoic acid 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-3-methylpentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 3-methyl-2,3-bis(oxidanyl)pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dihydroxy-3-methyl-valeric acid pyrrolizidin-1-ylmethyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H25NO4/c1-3-14(2,18)12(16)13(17)19-9-10-6-8-15-7-4-5-11(10)15/h10-12,16,18H,3-9H2,1-2H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NQWNEWFDQVQZAT-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.9

+

+> <PUBCHEM_EXACT_MASS>

+271.178358

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H25NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+271.3526

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)(C(C(=O)OCC1CCN2C1CCC2)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)(C(C(=O)OCC1CCN2C1CCC2)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+70

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+271.178358

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+19

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  34  3

+16  17  3

+6  20  3

+7  21  3

+

+$$$$
+4483893

+  CDK     0423161651

+

+ 38 39  0  0  0  0  0  0  0  0999 V2000

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+    4.5743   -0.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

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+    7.7588    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8615    2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7588    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3424    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5525   -0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    4.8878    0.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    3.3930   -2.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8711   -1.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -2.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -3.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  7  1  0  0  0  0 

+  1 31  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  3 13  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  9  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  8  1  0  0  0  0 

+  5 18  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 12  1  0  0  0  0 

+  6 19  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 16  2  3  0  0  0 

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+ 15 34  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+M  END

+> <cdk:Title>

+4483893

+

+> <PUBCHEM_COMPOUND_CID>

+4483893

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+327

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAGUAAHAACQIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+(2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl 2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-methyl-2-butenoic acid (2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+(2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl 2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+(2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl 2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-methylbut-2-enoic acid (2-hydroxypyrrolizidin-1-yl)methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LVZCTOQMFLAKLI-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.3

+

+> <PUBCHEM_EXACT_MASS>

+239.152144

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H21NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+239.31074

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC1C2CCCN2CC1O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC=C(C)C(=O)OCC1C2CCCN2CC1O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+239.152144

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  16  1

+5  18  3

+6  19  3

+7  20  3

+

+$$$$
+5315247

+  CDK     0423161651

+

+ 53 54  0  0  0  0  0  0  0  0999 V2000

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+    3.3383   -1.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2727   -1.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1508    3.0135    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    8.1508    2.0135    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    7.1998    1.7045    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    9.0970    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6120    2.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+ 14 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 21  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

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+ 21 48  1  0  0  0  0 

+ 21 49  1  0  0  0  0 

+ 22 51  1  0  0  0  0 

+ 22 52  1  0  0  0  0 

+ 22 53  1  0  0  0  0 

+M  END

+> <cdk:Title>

+5315247

+

+> <PUBCHEM_COMPOUND_CID>

+5315247

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+387

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAG4wEAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-2-isobutyl-pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2,3-dihydroxy-2-(2-methylpropyl)pentanoic acid 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-2-(2-methylpropyl)pentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-(2-methylpropyl)-2,3-bis(oxidanyl)pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2,3-dihydroxy-2-isobutyl-valeric acid pyrrolizidin-1-ylmethyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H31NO4/c1-4-15(19)17(21,10-12(2)3)16(20)22-11-13-7-9-18-8-5-6-14(13)18/h12-15,19,21H,4-11H2,1-3H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RHBBQERWZVVUFF-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.3

+

+> <PUBCHEM_EXACT_MASS>

+313.225308

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H31NO4

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+313.43234

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C(CC(C)C)(C(=O)OCC1CCN2C1CCC2)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C(CC(C)C)(C(=O)OCC1CCN2C1CCC2)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+70

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+313.225308

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  2  3

+17  3  3

+6  8  3

+7  13  3

+

+$$$$
+10685701

+  CDK     0423161651

+

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+ 21 43  1  0  0  0  0 

+ 21 44  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+M  END

+> <cdk:Title>

+10685701

+

+> <PUBCHEM_COMPOUND_CID>

+10685701

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+400

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+3

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEBYAgAAGQAAHIACDAAGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-3-methyl-2,3-bis(oxidanyl)-2-[(1S)-1-oxidanylethyl]butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C15H27NO5/c1-10(17)15(20,14(2,3)19)13(18)21-9-11-6-8-16-7-4-5-12(11)16/h10-12,17,19-20H,4-9H2,1-3H3/t10-,11-,12-,15+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QRVKSRGLONTBPX-JUFZMCDQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0

+

+> <PUBCHEM_EXACT_MASS>

+301.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C15H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+301.37858

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(C(=O)OCC1CCN2C1CCC2)(C(C)(C)O)O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@H]([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)(C)O)O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+90.2

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+301.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+21

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+15  2  5

+18  5  5

+7  22  6

+8  14  6

+

+$$$$
+13967757

+  CDK     0423161651

+

+ 30 31  0  0  0  0  0  0  0  0999 V2000

+    3.2872   -0.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6473   -2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5254    1.9266    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    5.5254    0.9266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.5743    0.6176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.4716    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9865    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4716    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0552    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653   -0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9782   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5265    0.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0127    0.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2206    0.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0090    0.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5258    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5258    1.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8265    2.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0374    2.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0090    2.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2206    2.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5161    1.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5161    1.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2870   -0.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8793   -0.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8711   -1.0939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -1.8293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -2.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 11  1  0  0  0  0 

+  1 12  1  0  0  0  0 

+  2 12  2  0  0  0  0 

+  3  4  1  0  0  0  0 

+  3  8  1  0  0  0  0 

+  3  9  1  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  6  1  0  0  0  0 

+  4 14  1  6  0  0  0 

+  5  7  1  0  0  0  0 

+  5 11  1  6  0  0  0 

+  5 15  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 16  1  0  0  0  0 

+  6 17  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 18  1  0  0  0  0 

+  7 19  1  0  0  0  0 

+  8 20  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 22  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 11 26  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 13 28  1  0  0  0  0 

+ 13 29  1  0  0  0  0 

+ 13 30  1  0  0  0  0 

+M  END

+> <cdk:Title>

+13967757

+

+> <PUBCHEM_COMPOUND_CID>

+13967757

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+205

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABAAIAACQCAAAAAAAAAAAAAAIAAAAAAIAgAAGAAAGAACAAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C10H17NO2/c1-8(12)13-7-9-4-6-11-5-2-3-10(9)11/h9-10H,2-7H2,1H3/t9-,10-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RHGLPNYASVWIET-UWVGGRQHSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.1

+

+> <PUBCHEM_EXACT_MASS>

+183.125929

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C10H17NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+183.24748

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=O)OCC1CCN2C1CCC2

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=O)OC[C@@H]1CCN2[C@H]1CCC2

+

+> <PUBCHEM_CACTVS_TPSA>

+29.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+183.125929

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+13

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+4  14  6

+5  11  6

+

+$$$$
+46930232

+  CDK     0423161651

+

+ 39 40  0  0  0  0  0  0  0  0999 V2000

+    4.5743   -0.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9344   -1.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8126    2.2384    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.8126    1.2384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.8615    0.9294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.7588    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2737    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8615    2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7588    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3424    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5525   -0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -1.3885    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    2.9782   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6180   -0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8136    0.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2491    0.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5077    0.3668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2962    0.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8130    2.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8130    1.3236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1137    3.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3246    2.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2962    2.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5077    3.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8032    1.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8032    2.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5741   -0.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1664   -0.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.4788   -0.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9998   -2.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5921   -2.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0788   -0.2305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2032   -0.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1573   -1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8711   -1.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -2.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -3.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 11  1  0  0  0  0 

+  1 12  1  0  0  0  0 

+  2 12  2  0  0  0  0 

+  3  4  1  0  0  0  0 

+  3  8  1  0  0  0  0 

+  3  9  1  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  6  1  0  0  0  0 

+  4 17  1  6  0  0  0 

+  5  7  1  0  0  0  0 

+  5 11  1  6  0  0  0 

+  5 18  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 19  1  0  0  0  0 

+  6 20  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  7 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 15  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+ 16 38  1  0  0  0  0 

+ 16 39  1  0  0  0  0 

+M  END

+> <cdk:Title>

+46930232

+

+> <PUBCHEM_COMPOUND_CID>

+46930232

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+254

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAAAABIAgAAGAAAGAACAAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methylbutanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-methylbutyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H23NO2/c1-3-10(2)13(15)16-9-11-6-8-14-7-4-5-12(11)14/h10-12H,3-9H2,1-2H3/t10?,11-,12-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+GZYSVGWNLDGWPZ-RAMGSTBQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.5

+

+> <PUBCHEM_EXACT_MASS>

+225.172879

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H23NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+225.32722

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OCC1CCN2C1CCC2

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)OC[C@@H]1CCN2[C@H]1CCC2

+

+> <PUBCHEM_CACTVS_TPSA>

+29.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+225.172879

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+16

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+13  15  3

+4  17  6

+5  11  6

+

+$$$$
+51693704

+  CDK     0423161651

+

+ 45 46  0  0  0  0  0  0  0  0999 V2000

+    7.5286    3.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2904   -0.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3341   -0.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.6505   -1.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3852   -3.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5286    2.3290    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.5286    1.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.5776    1.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    6.5776    2.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4748    1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4748    2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9898    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0584    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2685    0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9814   -1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.0032   -1.2980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    3.6942   -2.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    2.7431   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6453   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5297    0.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0160    0.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8297    3.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0406    2.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2238    0.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0122    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.0122    2.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    9.5193    1.4143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.5193    2.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.4149   -3.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7787   -3.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1  6  1  0  0  0  0 

+  2 14  1  0  0  0  0 

+  2 15  1  0  0  0  0 

+ 16  3  1  1  0  0  0 

+  3 41  1  0  0  0  0 

+  4 15  2  0  0  0  0 

+ 17  5  1  6  0  0  0 

+  5 45  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6  9  1  0  0  0  0 

+  6 11  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 21  1  1  0  0  0 

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+  8 14  1  6  0  0  0 

+  8 22  1  0  0  0  0 

+  9 12  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+ 10 13  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 11 13  1  0  0  0  0 

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+ 11 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 31  1  0  0  0  0 

+ 13 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 14 34  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 18  1  0  0  0  0 

+ 17 19  1  0  0  0  0 

+ 18 20  1  0  0  0  0 

+ 18 36  1  0  0  0  0 

+ 18 37  1  0  0  0  0 

+ 19 38  1  0  0  0  0 

+ 19 39  1  0  0  0  0 

+ 19 40  1  0  0  0  0 

+ 20 42  1  0  0  0  0 

+ 20 43  1  0  0  0  0 

+ 20 44  1  0  0  0  0 

+M  CHG  1   1  -1

+M  CHG  1   6   1

+M  END

+> <cdk:Title>

+51693704

+

+> <PUBCHEM_COMPOUND_CID>

+51693704

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+377

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+5

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+2

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+6

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAECAAADXzhgAYCCAMQBgAIAACQCAIAAAAAAAAgAAFIAAABEBYAgAAGQAAHIACDAAG4wAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8R)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R,3R)-2,3-dihydroxy-3-methyl-pentanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid [(1R,8R)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8R)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R,3R)-2,3-dihydroxy-3-methylpentanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8R)-4-oxidanidyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R,3R)-3-methyl-2,3-bis(oxidanyl)pentanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R,3R)-2,3-dihydroxy-3-methyl-valeric acid [(1R,8R)-4-oxidopyrrolizidin-4-ium-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C14H25NO5/c1-3-14(2,18)12(16)13(17)20-9-10-6-8-15(19)7-4-5-11(10)15/h10-12,16,18H,3-9H2,1-2H3/t10-,11+,12-,14+,15?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QWYNXLBAFAPSKQ-AWFGRVPUSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.4

+

+> <PUBCHEM_EXACT_MASS>

+287.173273

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C14H25NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+287.352

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)(C(C(=O)OCC1CC[N+]2(C1CCC2)[O-])O)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC[C@](C)([C@H](C(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)[O-])O)O

+

+> <PUBCHEM_CACTVS_TPSA>

+84.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+287.173273

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+20

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+4

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+6  1  3

+16  3  5

+17  5  6

+7  21  5

+8  14  6

+

+$$$$
+67189194

+  CDK     0423161651

+

+ 36 37  0  0  0  0  0  0  0  0999 V2000

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+    6.8126    1.2384    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

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+    5.2737    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    8.3424    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5525   -0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.0000   -2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    1.8711   -1.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -2.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -3.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 11  1  0  0  0  0 

+  1 12  1  0  0  0  0 

+  2 12  2  0  0  0  0 

+  3  4  1  0  0  0  0 

+  3  8  1  0  0  0  0 

+  3  9  1  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  6  1  0  0  0  0 

+  4 16  1  0  0  0  0 

+  5  7  1  0  0  0  0 

+  5 11  1  0  0  0  0 

+  5 17  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 18  1  0  0  0  0 

+  6 19  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

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+ 13 31  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

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+ 14 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 15 35  1  0  0  0  0 

+ 15 36  1  0  0  0  0 

+M  END

+> <cdk:Title>

+67189194

+

+> <PUBCHEM_COMPOUND_CID>

+67189194

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+230

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAAAABIAgAAGAAAGAACAAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+butanoic acid 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+butyric acid pyrrolizidin-1-ylmethyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C12H21NO2/c1-2-4-12(14)15-9-10-6-8-13-7-3-5-11(10)13/h10-11H,2-9H2,1H3

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LSWFXZFXZVYUMB-UHFFFAOYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.9

+

+> <PUBCHEM_EXACT_MASS>

+211.157229

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C12H21NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+211.30064

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCCC(=O)OCC1CCN2C1CCC2

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCCC(=O)OCC1CCN2C1CCC2

+

+> <PUBCHEM_CACTVS_TPSA>

+29.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+211.157229

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+15

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+4  6  3

+5  11  3

+

+$$$$
+91747354

+  CDK     0423161651

+

+ 37 38  0  0  0  0  0  0  0  0999 V2000

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+ 15 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747354

+

+> <PUBCHEM_COMPOUND_CID>

+91747354

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+298

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABACIAiDSCAAAAAAAAAAACAEIAEAABAIAoQAGEAAGAACAIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-methyl-2-butenoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylbut-2-enoic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H21NO2/c1-3-10(2)13(15)16-9-11-6-8-14-7-4-5-12(11)14/h3,11-12H,4-9H2,1-2H3/b10-3-/t11-,12-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NWPCVTQQFKZNSF-HUWORAJQSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.3

+

+> <PUBCHEM_EXACT_MASS>

+223.157229

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H21NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+223.31134

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC1CCN2C1CCC2

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)OC[C@@H]1CCN2[C@H]1CCC2

+

+> <PUBCHEM_CACTVS_TPSA>

+29.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+223.157229

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+16

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+4  17  6

+5  11  6

+

+$$$$
+91747604

+  CDK     0423161651

+

+ 71 72  0  0  0  0  0  0  0  0999 V2000

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+ 25 62  1  0  0  0  0 

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+ 25 64  1  0  0  0  0 

+ 26 27  1  0  0  0  0 

+ 27 28  1  0  0  0  0 

+ 27 29  2  0  0  0  0 

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+ 30 69  1  0  0  0  0 

+ 30 70  1  0  0  0  0 

+ 30 71  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747604

+

+> <PUBCHEM_COMPOUND_CID>

+91747604

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+657

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAgAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAIAAAAAAAAACAFIAEABBBYAoQAGEAAHIACCIYGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-isopropyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-3-methyl-2-[1-[(Z)-2-methyl-1-oxobut-2-enoxy]ethyl]-2-trimethylsilyloxybutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[1-[(Z)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[1-[(Z)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxy-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-isopropyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H41NO5Si/c1-9-17(4)21(25)28-18(5)23(16(2)3,29-30(6,7)8)22(26)27-15-19-12-14-24-13-10-11-20(19)24/h9,16,18-20H,10-15H2,1-8H3/b17-9-/t18?,19-,20-,23+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HMRJKPOSMZQFJQ-WMHWMQIDSA-N

+

+> <PUBCHEM_EXACT_MASS>

+439.2754

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H41NO5Si

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+439.66084

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1CCN2C1CCC2)O[Si](C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)OC(C)[C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O[Si](C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+65.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+439.2754

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+19  22  3

+16  3  5

+8  31  6

+9  15  6

+

+$$$$
+91747607

+  CDK     0423161651

+

+ 71 72  0  0  0  0  0  0  0  0999 V2000

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+    4.6802   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6146   -0.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0329   -0.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4927    3.3974    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    9.4927    2.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    8.5417    2.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

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+ 29 68  1  0  0  0  0 

+ 30 69  1  0  0  0  0 

+ 30 70  1  0  0  0  0 

+ 30 71  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91747607

+

+> <PUBCHEM_COMPOUND_CID>

+91747607

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+657

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+11

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADcfB6OAgAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHhAAAEAADXzhgAZCCAMABAGIAiDSCAIAAAAAAAAACAFIAEABBBYAoQAGEAAHIACCIYGwwAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-3-methyl-2-[1-[(E)-2-methyl-1-oxobut-2-enoxy]ethyl]-2-trimethylsilyloxybutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-3-methyl-2-[1-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-trimethylsilyloxy-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-isopropyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-trimethylsilyloxy-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C23H41NO5Si/c1-9-17(4)21(25)28-18(5)23(16(2)3,29-30(6,7)8)22(26)27-15-19-12-14-24-13-10-11-20(19)24/h9,16,18-20H,10-15H2,1-8H3/b17-9+/t18?,19-,20-,23+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+HMRJKPOSMZQFJQ-XMNMIKQQSA-N

+

+> <PUBCHEM_EXACT_MASS>

+439.2754

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C23H41NO5Si

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+439.66084

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC(C)C(C(C)C)(C(=O)OCC1CCN2C1CCC2)O[Si](C)(C)C

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OC(C)[C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O[Si](C)(C)C

+

+> <PUBCHEM_CACTVS_TPSA>

+65.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+439.2754

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+30

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+19  22  3

+16  3  5

+8  31  6

+9  15  6

+

+$$$$
+91749893

+  CDK     0423161651

+

+ 34 35  0  0  0  0  0  0  0  0999 V2000

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+ 15 33  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749893

+

+> <PUBCHEM_COMPOUND_CID>

+91749893

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+244

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABEAIAgAAGAAAGAACDAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxypropanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxypropanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxypropanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-oxidanylpropanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxypropionic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C11H19NO3/c1-8(13)11(14)15-7-9-4-6-12-5-2-3-10(9)12/h8-10,13H,2-7H2,1H3/t8?,9-,10-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+IPJNFZDILNKMFH-AGROOBSYSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.8

+

+> <PUBCHEM_EXACT_MASS>

+213.136493

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C11H19NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+213.27346

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C(=O)OCC1CCN2C1CCC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+213.136493

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+15

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  3  3

+5  16  6

+6  12  6

+

+$$$$
+91749894

+  CDK     0423161651

+

+ 37 38  0  0  0  0  0  0  0  0999 V2000

+    4.5743   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9344   -1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8126    2.3649    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.8126    1.3649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.8615    1.0558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.7588    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2737    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.8615    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.7588    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.3424    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5525    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2872   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6180   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9782   -2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.8136    0.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2491    0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5077    0.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2962    0.7509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8130    2.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8130    1.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1137    3.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3246    2.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2962    2.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5077    3.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8032    1.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8032    2.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5741   -0.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.1664    0.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0788   -0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2032   -0.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1573   -0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3930   -2.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8711   -1.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936   -2.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289   -3.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 11  1  0  0  0  0 

+  1 12  1  0  0  0  0 

+  2 12  2  0  0  0  0 

+  3  4  1  0  0  0  0 

+  3  8  1  0  0  0  0 

+  3  9  1  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  6  1  0  0  0  0 

+  4 17  1  6  0  0  0 

+  5  7  1  0  0  0  0 

+  5 11  1  6  0  0  0 

+  5 18  1  0  0  0  0 

+  6 10  1  0  0  0  0 

+  6 19  1  0  0  0  0 

+  6 20  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  7 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  8 24  1  0  0  0  0 

+  9 10  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 13 15  2  0  0  0  0 

+ 14 31  1  0  0  0  0 

+ 14 32  1  0  0  0  0 

+ 14 33  1  0  0  0  0 

+ 15 16  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 16 37  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749894

+

+> <PUBCHEM_COMPOUND_CID>

+91749894

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+298

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABACIAiDSCAAAAAAAAAAACAEIAEAABAIAoQAGEAAGAACAIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(E)-2-methyl-2-butenoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(E)-2-methylbut-2-enoic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H21NO2/c1-3-10(2)13(15)16-9-11-6-8-14-7-4-5-12(11)14/h3,11-12H,4-9H2,1-2H3/b10-3+/t11-,12-/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NWPCVTQQFKZNSF-HQCZBSGJSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.3

+

+> <PUBCHEM_EXACT_MASS>

+223.157229

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H21NO2

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+223.31134

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC1CCN2C1CCC2

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OC[C@@H]1CCN2[C@H]1CCC2

+

+> <PUBCHEM_CACTVS_TPSA>

+29.5

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+223.157229

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+16

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+4  17  6

+5  11  6

+

+$$$$
+91749895

+  CDK     0423161651

+

+ 38 39  0  0  0  0  0  0  0  0999 V2000

+    4.4569    0.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8170   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1916   -1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6951    2.4826    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.6951    1.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.7441    1.1736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.6413    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1563    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7441    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.6413    2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.2250    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4351    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1479   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1697   -1.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    2.9618   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.3776   -2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6345   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6962    0.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1317    1.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3903    0.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1787    0.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6955    2.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6955    1.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9962    3.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2071    3.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.1787    3.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3903    3.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6858    1.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6858    2.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4567   -0.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0490    0.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5683   -0.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8329    0.4403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3554   -0.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9673   -2.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0448   -2.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7634   -3.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 12  1  0  0  0  0 

+  1 13  1  0  0  0  0 

+  2 13  2  0  0  0  0 

+ 14  3  1  1  0  0  0 

+  3 36  1  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  9  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  7  1  0  0  0  0 

+  5 18  1  6  0  0  0 

+  6  8  1  0  0  0  0 

+  6 12  1  6  0  0  0 

+  6 19  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  8  9  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  8 23  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 17  2  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749895

+

+> <PUBCHEM_COMPOUND_CID>

+91749895

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+318

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADWzhgAYCCAMABgCIACDSCAIAAAAgAAAIAAFIAAgBBAIAgAAGAAAGQACDEAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methyl-but-3-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-methyl-3-butenoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methyl-2-oxidanyl-but-3-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-2-methyl-but-3-enoic acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H21NO3/c1-3-13(2,16)12(15)17-9-10-6-8-14-7-4-5-11(10)14/h3,10-11,16H,1,4-9H2,2H3/t10-,11-,13+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+JNRQYFRCQACATM-GMXVVIOVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+239.152144

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H21NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+239.31074

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C=C)(C(=O)OCC1CCN2C1CCC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C[C@@](C=C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+239.152144

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  3  5

+5  18  6

+6  12  6

+

+$$$$
+91749896

+  CDK     0423161651

+

+ 40 41  0  0  0  0  0  0  0  0999 V2000

+    4.4569    0.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1916   -1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8170   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6951    2.4826    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.6951    1.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    5.7441    1.1736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    7.6413    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1563    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

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+    2.2196   -2.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1738   -3.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0494   -3.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

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+  1 13  1  0  0  0  0 

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+  3 13  2  0  0  0  0 

+  4  5  1  0  0  0  0 

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+  4 10  1  0  0  0  0 

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+  6 19  1  0  0  0  0 

+  7 11  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  7 21  1  0  0  0  0 

+  8  9  1  0  0  0  0 

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+  8 23  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+  9 25  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 10 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 11 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 12 31  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 16  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 16 34  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 16 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749896

+

+> <PUBCHEM_COMPOUND_CID>

+91749896

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+294

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+5

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADWzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABIAgAAGQAAGAACDAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-methylbutanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-methyl-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H23NO3/c1-3-13(2,16)12(15)17-9-10-6-8-14-7-4-5-11(10)14/h10-11,16H,3-9H2,1-2H3/t10-,11-,13?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+CRCCVTJWODFWJV-WAQLSPKVSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.6

+

+> <PUBCHEM_EXACT_MASS>

+241.167794

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H23NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+241.32662

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)(C(=O)OCC1CCN2C1CCC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+241.167794

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+14  2  3

+5  18  6

+6  12  6

+

+$$$$
+91749897

+  CDK     0423161651

+

+ 49 50  0  0  0  0  0  0  0  0999 V2000

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+ 19 42  1  0  0  0  0 

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+ 21 22  1  0  0  0  0 

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+ 21 46  1  0  0  0  0 

+ 22 47  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+ 22 49  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749897

+

+> <PUBCHEM_COMPOUND_CID>

+91749897

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+427

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABYAgAAGQAAHIACDAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-propanoyloxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-methyl-3-(1-oxopropoxy)butanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-propanoyloxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-2-oxidanyl-3-propanoyloxy-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-methyl-3-propionyloxy-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C16H27NO5/c1-4-14(18)22-11(2)16(3,20)15(19)21-10-12-7-9-17-8-5-6-13(12)17/h11-13,20H,4-10H2,1-3H3/t11?,12-,13-,16?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+RVTARTUVJMTYMU-BTJONVMOSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.5

+

+> <PUBCHEM_EXACT_MASS>

+313.188923

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C16H27NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+313.38928

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(=O)OC(C)C(C)(C(=O)OCC1CCN2C1CCC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+313.188923

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+22

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  19  3

+16  2  3

+7  23  6

+8  14  6

+

+$$$$
+91749898

+  CDK     0423161651

+

+ 55 56  0  0  0  0  0  0  0  0999 V2000

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+ 23 52  1  0  0  0  0 

+ 24 53  1  0  0  0  0 

+ 24 54  1  0  0  0  0 

+ 24 55  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749898

+

+> <PUBCHEM_COMPOUND_CID>

+91749898

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+468

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABYAgAAGQAAHIACDAAGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-methyl-3-(2-methyl-1-oxobutoxy)butanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-3-(2-methylbutanoyloxy)-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H31NO5/c1-5-12(2)16(20)24-13(3)18(4,22)17(21)23-11-14-8-10-19-9-6-7-15(14)19/h12-15,22H,5-11H2,1-4H3/t12?,13?,14-,15-,18?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NXDDOHQAJXTHDT-QYWBRQQASA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.4

+

+> <PUBCHEM_EXACT_MASS>

+341.220223

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H31NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+341.44244

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CCC(C)C(=O)OC(C)C(C)(C(=O)OCC1CCN2C1CCC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CCC(C)C(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+341.220223

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  19  3

+16  2  3

+20  23  3

+7  25  6

+8  14  6

+

+$$$$
+91749899

+  CDK     0423161651

+

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+ 24 53  1  0  0  0  0 

+M  END

+> <cdk:Title>

+91749899

+

+> <PUBCHEM_COMPOUND_CID>

+91749899

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+518

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+8

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADXzhgAYCCAMABgCIAiDSCAIAAAAAAAAACAFIAEABBBYAoQAGUAAHIACDIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butanoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+2-hydroxy-2-methyl-3-[(E)-2-methyl-1-oxobut-2-enoxy]butanoic acid [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-2-oxidanyl-butanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxy-butyric acid [(1R,8S)-pyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C18H29NO5/c1-5-12(2)16(20)24-13(3)18(4,22)17(21)23-11-14-8-10-19-9-6-7-15(14)19/h5,13-15,22H,6-11H2,1-4H3/b12-5+/t13?,14-,15-,18?/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+QWLVLKBPONBFQZ-DVHQFKCLSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+2.2

+

+> <PUBCHEM_EXACT_MASS>

+339.204573

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C18H29NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+339.42656

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OC(C)C(C)(C(=O)OCC1CCN2C1CCC2)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+339.204573

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+24

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+17  19  3

+16  2  3

+7  25  6

+8  14  6

+

+$$$$
+101324794

+  CDK     0423161651

+

+ 52 53  0  0  0  0  0  0  0  0999 V2000

+    5.7062   -0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0611    1.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.0663    0.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8229    2.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.4701    3.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9444   -3.1895    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    7.9444   -2.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    6.9934   -1.8805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    8.8907   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4056   -2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.9934   -3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    8.8907   -3.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4743   -2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.6844   -0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.3972    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1100    1.3885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0

+    4.4190    0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1590    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9511    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8010    2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6942   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5138    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9455   -1.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.4318   -1.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4280   -1.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6396   -1.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9448   -2.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.9448   -3.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4564   -3.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2456   -4.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.6396   -4.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.4280   -3.8035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.9351   -3.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    9.9351   -2.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.2983   -0.8431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.7060   -0.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8051    0.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.3974   -0.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.0727    1.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.5394    1.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.4903    0.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2793   -1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1550   -0.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8084    0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.4103   -0.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1916   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.1091   -0.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1900    2.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.1035    3.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.3222    4.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.9242    3.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 14  1  0  0  0  0 

+  1 15  1  0  0  0  0 

+ 16  2  1  1  0  0  0 

+  2 49  1  0  0  0  0 

+  3 15  2  0  0  0  0 

+  4 20  1  0  0  0  0 

+  4 23  1  0  0  0  0 

+  5 20  2  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 11  1  0  0  0  0 

+  6 12  1  0  0  0  0 

+  7  8  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 24  1  1  0  0  0 

+  8 10  1  0  0  0  0 

+  8 14  1  1  0  0  0 

+  8 25  1  0  0  0  0 

+  9 13  1  0  0  0  0 

+  9 26  1  0  0  0  0 

+  9 27  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 28  1  0  0  0  0 

+ 10 29  1  0  0  0  0 

+ 11 30  1  0  0  0  0 

+ 11 31  1  0  0  0  0 

+ 12 13  1  0  0  0  0 

+ 12 32  1  0  0  0  0 

+ 12 33  1  0  0  0  0 

+ 13 34  1  0  0  0  0 

+ 13 35  1  0  0  0  0 

+ 14 36  1  0  0  0  0 

+ 14 37  1  0  0  0  0 

+ 15 17  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 18  1  0  0  0  0 

+ 16 20  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+ 17 39  1  0  0  0  0 

+ 18 19  1  0  0  0  0 

+ 18 40  1  0  0  0  0 

+ 18 41  1  0  0  0  0 

+ 19 21  1  0  0  0  0 

+ 19 22  1  0  0  0  0 

+ 19 42  1  0  0  0  0 

+ 21 45  1  0  0  0  0 

+ 21 46  1  0  0  0  0 

+ 21 47  1  0  0  0  0 

+ 22 43  1  0  0  0  0 

+ 22 44  1  0  0  0  0 

+ 22 48  1  0  0  0  0 

+ 23 50  1  0  0  0  0 

+ 23 51  1  0  0  0  0 

+ 23 52  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101324794

+

+> <PUBCHEM_COMPOUND_CID>

+101324794

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+439

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+6

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+9

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceB6OAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADWzhgAYCCAMABgAIAACQCAIAAAAAAAAAAAFIAAABABYAgAAGQAAHIACDAAH7yBAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+O4-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] O1-methyl (2R)-2-hydroxy-2-isobutyl-butanedioate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(2R)-2-hydroxy-2-(2-methylpropyl)butanedioic acid O4-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] ester O1-methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+4-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 1-O-methyl (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+O4-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] O1-methyl (2R)-2-(2-methylpropyl)-2-oxidanyl-butanedioate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(2R)-2-hydroxy-2-isobutyl-succinic acid O1-methyl ester O4-[[(1R,8S)-pyrrolizidin-1-yl]methyl] ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C17H29NO5/c1-12(2)9-17(21,16(20)22-3)10-15(19)23-11-13-6-8-18-7-4-5-14(13)18/h12-14,21H,4-11H2,1-3H3/t13-,14-,17+/m0/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+NKZJCHCKRDGVKG-GRDNDAEWSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+1.8

+

+> <PUBCHEM_EXACT_MASS>

+327.204573

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C17H29NO5

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+327.41586

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(C)CC(CC(=O)OCC1CCN2C1CCC2)(C(=O)OC)O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(C)C[C@@](CC(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(=O)OC)O

+

+> <PUBCHEM_CACTVS_TPSA>

+76.1

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+327.204573

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+23

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+3

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+2

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+16  2  5

+7  24  5

+8  14  5

+

+$$$$
+101360427

+  CDK     0423161651

+

+ 29 30  0  0  0  0  0  0  0  0999 V2000

+    3.2872    1.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6473    2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5254   -1.4511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5254   -0.4511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.5743   -0.1420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    6.4716   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4716   -1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.9865   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0552   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5743   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2653    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9782    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.5265    0.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.0127    0.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0090    0.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2206    0.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5258   -0.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5258   -1.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    6.2206   -2.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.0090   -2.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5161   -1.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.5161   -0.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8793    0.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2870    1.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.1289    2.7824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.3936    2.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8711    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  1 12  1  0  0  0  0 

+  1 13  1  0  0  0  0 

+  2 11  2  0  0  0  0 

+  3 13  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  8  1  0  0  0  0 

+  4 11  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  7  1  0  0  0  0 

+  5 15  1  1  0  0  0 

+  6  9  1  0  0  0  0 

+  6 12  1  6  0  0  0 

+  6 16  1  0  0  0  0 

+  7 10  1  0  0  0  0 

+  7 17  1  0  0  0  0 

+  7 18  1  0  0  0  0 

+  8 10  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  9 11  1  0  0  0  0 

+  9 19  1  0  0  0  0 

+  9 20  1  0  0  0  0 

+ 10 23  1  0  0  0  0 

+ 10 24  1  0  0  0  0 

+ 12 25  1  0  0  0  0 

+ 12 26  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 27  1  0  0  0  0 

+ 14 28  1  0  0  0  0 

+ 14 29  1  0  0  0  0 

+M  END

+> <cdk:Title>

+101360427

+

+> <PUBCHEM_COMPOUND_CID>

+101360427

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+264

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+3

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+0

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+3

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADccByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAADSjhgAYCCAMABAAIAAGQGAAAAAAAAAAAAAEIAAAAABIAgAAGAAAGBgCAAAG+yACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+acetic acid [(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl acetate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,8S)-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]methyl ethanoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+acetic acid [(1S,8S)-3-ketopyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C10H15NO3/c1-7(12)14-6-8-5-10(13)11-4-2-3-9(8)11/h8-9H,2-6H2,1H3/t8-,9+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+ULUUUDJRAUOUSP-BDAKNGLRSA-N

+

+> <PUBCHEM_XLOGP3_AA>

+0.1

+

+> <PUBCHEM_EXACT_MASS>

+197.105193

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C10H15NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+197.231

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC(=O)OCC1CC(=O)N2C1CCC2

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+CC(=O)OC[C@H]1CC(=O)N2[C@H]1CCC2

+

+> <PUBCHEM_CACTVS_TPSA>

+46.6

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+197.105193

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+14

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+4

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+5  15  5

+6  12  6

+

+$$$$
+118701599

+  CDK     0423161651

+

+ 38 39  0  0  0  0  0  0  0  0999 V2000

+    3.9020   -2.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.2026   -0.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    4.5628    1.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4408   -2.5061    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0

+    6.4408   -1.5061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0

+    5.4898   -1.1970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    4.9020   -2.0061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0

+    7.3871   -1.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.4898   -2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.3871   -2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9707   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    5.1808   -0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.8936    0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.9155    1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.2463    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    2.6064    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    3.2756    2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0

+    6.4417   -0.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.8774   -1.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.6205   -2.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9245   -0.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1360   -0.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    4.9529   -3.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7420   -3.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.1360   -3.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    7.9245   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4316   -2.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    8.4316   -1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.7947   -0.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    5.2024    0.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.5920   -2.5430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.7856    0.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    1.8315   -0.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.7071   -0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.0000    2.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.7363    2.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    3.6904    3.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+    2.8148    3.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0

+  7  1  1  6  0  0  0 

+  1 31  1  0  0  0  0 

+  2 12  1  0  0  0  0 

+  2 13  1  0  0  0  0 

+  3 13  2  0  0  0  0 

+  4  5  1  0  0  0  0 

+  4  9  1  0  0  0  0 

+  4 10  1  0  0  0  0 

+  5  6  1  0  0  0  0 

+  5  8  1  0  0  0  0 

+  5 18  1  0  0  0  0 

+  6  7  1  0  0  0  0 

+  6 12  1  6  0  0  0 

+  6 19  1  0  0  0  0 

+  7  9  1  0  0  0  0 

+  7 20  1  0  0  0  0 

+  8 11  1  0  0  0  0 

+  8 21  1  0  0  0  0 

+  8 22  1  0  0  0  0 

+  9 23  1  0  0  0  0 

+  9 24  1  0  0  0  0 

+ 10 11  1  0  0  0  0 

+ 10 25  1  0  0  0  0 

+ 10 26  1  0  0  0  0 

+ 11 27  1  0  0  0  0 

+ 11 28  1  0  0  0  0 

+ 12 29  1  0  0  0  0 

+ 12 30  1  0  0  0  0 

+ 13 14  1  0  0  0  0 

+ 14 15  1  0  0  0  0 

+ 14 16  2  0  0  0  0 

+ 15 32  1  0  0  0  0 

+ 15 33  1  0  0  0  0 

+ 15 34  1  0  0  0  0 

+ 16 17  1  0  0  0  0 

+ 16 35  1  0  0  0  0 

+ 17 36  1  0  0  0  0 

+ 17 37  1  0  0  0  0 

+ 17 38  1  0  0  0  0 

+M  END

+> <cdk:Title>

+118701599

+

+> <PUBCHEM_COMPOUND_CID>

+118701599

+

+> <PUBCHEM_COMPOUND_CANONICALIZED>

+1

+

+> <PUBCHEM_CACTVS_COMPLEXITY>

+327

+

+> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>

+4

+

+> <PUBCHEM_CACTVS_HBOND_DONOR>

+1

+

+> <PUBCHEM_CACTVS_ROTATABLE_BOND>

+4

+

+> <PUBCHEM_CACTVS_SUBSKEYS>

+AAADceByMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAADTzhgAYCCAMABgCIAiDSCAAAAAAAAAAACAEIAEACFAIAoQAGUAAHAACQIYGwwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

+

+> <PUBCHEM_IUPAC_OPENEYE_NAME>

+[(1S,2R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_CAS_NAME>

+(Z)-2-methyl-2-butenoic acid [(1S,2R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_NAME>

+[(1S,2R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>

+[(1S,2R)-2-oxidanyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate

+

+> <PUBCHEM_IUPAC_TRADITIONAL_NAME>

+(Z)-2-methylbut-2-enoic acid [(1S,2R)-2-hydroxypyrrolizidin-1-yl]methyl ester

+

+> <PUBCHEM_IUPAC_INCHI>

+InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11?,12+/m1/s1

+

+> <PUBCHEM_IUPAC_INCHIKEY>

+LVZCTOQMFLAKLI-UUQIVIDISA-N

+

+> <PUBCHEM_EXACT_MASS>

+239.152144

+

+> <PUBCHEM_MOLECULAR_FORMULA>

+C13H21NO3

+

+> <PUBCHEM_MOLECULAR_WEIGHT>

+239.31074

+

+> <PUBCHEM_OPENEYE_CAN_SMILES>

+CC=C(C)C(=O)OCC1C2CCCN2CC1O

+

+> <PUBCHEM_OPENEYE_ISO_SMILES>

+C/C=C(/C)\C(=O)OC[C@H]1[C@H](CN2C1CCC2)O

+

+> <PUBCHEM_CACTVS_TPSA>

+49.8

+

+> <PUBCHEM_MONOISOTOPIC_WEIGHT>

+239.152144

+

+> <PUBCHEM_TOTAL_CHARGE>

+0

+

+> <PUBCHEM_HEAVY_ATOM_COUNT>

+17

+

+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>

+2

+

+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_DEF_STEREO_COUNT>

+1

+

+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>

+0

+

+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>

+0

+

+> <PUBCHEM_COMPONENT_COUNT>

+1

+

+> <PUBCHEM_CACTVS_TAUTO_COUNT>

+1

+

+> <PUBCHEM_COORDINATE_TYPE>

+1

+5

+255

+

+> <PUBCHEM_BONDANNOTATIONS>

+7  1  6

+5  8  3

+6  12  6

+

+$$$$
diff --git a/test/data/batch_prediction.csv b/test/data/batch_prediction.csv
deleted file mode 100644
index c9c45e1..0000000
--- a/test/data/batch_prediction.csv
+++ /dev/null
@@ -1,25 +0,0 @@
-SMILES, batch
-CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1
-OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO
-C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3
-C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3
-O=C1NC(=O)NC=C1
-O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O
-O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3
-CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br
-C1CCCCC1C2CCCCC2
-C1=CC(C)=CC=C1SSC2=CC=C(C)C=C2
-CCCCCCCCCCCCCO
-O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC
-CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
-CCCCCCCCCCCCCC=O
-OCCCCCCCC\C=C/CCCCCCCC
-CCCCCCC(=O)CCCCCC
-N1=C(C2=CC=CC=C2)NC(C3=CC=CC=C3)=C1C4=CC=CC=C4
-C1=CC=CC=C1[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
-C1=CC=CC=C1N(C2=CC=CC=C2)C3=CC=CC=C3
-IC1=CC=C(I)C=C1
-C1=CC(N(C)C)=CC=C1P(=O)(C2=CC=C(N(C)C)C=C2)C3=CC=C(N(C)C)C=C3
-C1=CC=CC=C1C2=CC=C(C3=CC=CC=C3)O2
-CCCCCCCCCCCC(=O)N
-N1=C(CCN)C=CC=C1
diff --git a/test/data/hamster_carcinogenicity.json b/test/data/hamster_carcinogenicity.json
index 8c17d9d..571f29f 100644
--- a/test/data/hamster_carcinogenicity.json
+++ b/test/data/hamster_carcinogenicity.json
@@ -1,3 +1 @@
-{ "species": "Hamster",
-"endpoint": "Carcinogenicity",
-"source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html" }
+{"species":"Hamster","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1199","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"}}
diff --git a/test/data/hamster_carcinogenicity_with_errors.csv b/test/data/hamster_carcinogenicity_with_errors.csv
deleted file mode 100644
index e4f97e5..0000000
--- a/test/data/hamster_carcinogenicity_with_errors.csv
+++ /dev/null
@@ -1,88 +0,0 @@
-SMILES,Hamster Carcinogenicity

-CC=O,1

-CC=O,1

-C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1

-O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1

-C1(N#C#N#N=1)N,0

-Br(=O)(=O)[O-].[K+],1

-[Cl-].[Cd+2].[Cl-],0

-O=S(=O)([O-])[O-].[Cd+2],0

-ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0

-ClCOC,1

-C=C(Cl)C=C,0

-Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,0

-O=C1OC2=C(C=CC=C2)C=C1,0

-ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,1

-ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0

-C=CCN(CC=C)N=O,1

-Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,

-O=C(N(C)C)Cl,1

-CN(C)N,1

-N(NC)C.[H]Cl.[H]Cl,1

-CCO,0

-O=C(N(CC)N=O)NCCO,1

-O=C(N(CC)N=O)NCC(=O)C,1

-C#O,0

-[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O, 

-O=CC1=CC=CO1,0

-OCC1CO1,1

-O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,0

-O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,1

-ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,1

-NN,1

-OS(=O)(=O)O.NN,1

-CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,1

-OccNN,0

-O=C(C1=CC=NC=C1)NN,0

-OC(=O)C1=CC=NC=C1,0

-O=C(NC1=CC=CC(=C1)Cl)OC(C)C,0

-O=C(NC1=CC=CC=C1)OC(C)C,0

-[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0

-CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,0

-NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,0

-CN(N)C=O,TRUE

-O=C(C(=C)C)OC,0

-CNN,1

-O=C(C1=CC=CN=C1)CCCN(N=O)C,NA

-CC1=CC(=O)NC(=S)N1,1

-CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,0

-O=N[O-].[Na+],0

-[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,1

-[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,1

-O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],0

-stupid error,1

-N(CC(CO)O)(CC(C)=O)N=O,1

-N(CC(CO)O)(CCO)N=O,0

-O=C(C)CN(N=O)CCO,1

-C1C(N(C(CN1N=O)C)C)C,1

-N(CC(C)=O)(CC=C)N=O,1

-N(CC(CO)O)(C)N=O,1

-O=NN1CCOCC1,1

-N1C=CC=C(C=1)C2N(N=O)CCC2,1

-C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,0

-O=NN1CCCCC1,1

-O=NN1CCCC1,1

-O=C(N(CC(C)=O)N=O)NCCCl,1

-N(C(=O)N)(N=O)CC(C)=O,1

-C1(CCN=C=S)=CC=CC=C1,0

-O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,0

-C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,0

-O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,0

-C1(=CC(=C(O)C=C1)O)C(O)=O,0

-O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,0

-C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,0

-C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,0

-OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O,0

-ClC(=CCl)Cl,0

-NC(=O)OCC,1

-C=CCl,1

-N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,0

-C1(CN(CC(N1N=O)C)N=O)C,1

-N(CCN(C)C)(C)N=O,1

-C1(CN(N=O)CC(O1)C)C,1

-O1C(N(CC1C)N=O)=O,1

-CCOC(=O)N(C)N=O,1

-C1N(COC1)N=O,1

-O=C(N(CCC1=CC=CC=C1)N=O)N,1

-O=NN1CCC1,1

-F[B-](F)(F)F.[Na+],0

diff --git a/test/data/input_53.csv b/test/data/input_53.csv
new file mode 100644
index 0000000..b213027
--- /dev/null
+++ b/test/data/input_53.csv
@@ -0,0 +1,54 @@
+ID,SMILES

+123-30-8,Oc1ccc(N)cc1

+68391-25-3,OC(COc1ccccc1)CNc2ccc(cc2)Cc3ccc(N)cc3

+62-53-3,Nc1ccccc1

+123-98-8,O=C(CCCCCCCC(=O)Cl)Cl

+106-51-4,O=C1C=CC(=O)C=C1

+7144-65-2,O(c1ccccc1c2ccccc2)CC3OC3

+3130-19-6,O=C(OCC1CCC2OC2(C1))CCCCC(=O)OCC3CCC4OC4(C3)

+140-95-4,O=C(NCO)NCO

+2778-42-9,O=C=NC(c1cccc(c1)C(N=C=O)(C)C)(C)C

+593-60-2,C=CBr

+75-25-2,C(Br)(Br)Br

+1852-16-0,O=C(C=C)NCOCCCC

+107-58-4,O=C(C=C)NC(C)(C)C

+592-35-8,O=C(OCCCC)N

+2426-08-6,O(CCCC)CC1OC1

+79-07-2,O=C(N)CCl

+110-75-8,O(C=C)CCCl

+67-66-3,C(Cl)(Cl)Cl

+26172-55-4,O=C1C=C(Cl)SN1C

+598-09-4,O1CC1(C)CCl

+2556-36-7,O=C=NC1CCC(N=C=O)CC1

+3271-22-5,n1c(nc(nc1OC)c2ccc3ccc4cccc5ccc2c3c45)OC

+2680-03-7,O=C(C=C)N(C)C

+13036-41-4,O=C(C=C)NCOCC

+556-52-5,OCC1OC1

+2530-83-8,O(CCC[Si](OC)(OC)OC)CC1OC1

+106-90-1,O=C(OCC1OC1)C=C

+26761-45-5,O=C(OCC1OC1)C(C)(C)CCCCCC

+122-60-1,O(c1ccccc1)CC2OC2

+2210-79-9,O(c1ccccc1C)CC2OC2

+2461-15-6,O(CC1OC1)CC(CC)CCCC

+75-02-5,FC=C

+98-01-1,O=Cc1occc1

+111-30-8,O=CCCCC=O

+107-22-2,O=CC=O

+78-84-2,O=CC(C)C

+11087-88-0,O=C(OCCCCCC(C)C)CCCCCCCC1OC1(CCCCCCCC)

+3644-11-9,O=C(C=C)NCOC

+1187-59-3,O=C(C=C)NC

+54208-63-8,O(c1ccccc1Cc3ccccc3(OCC2OC2))CC4OC4

+110-26-9,O=C(C=C)NCNC(=O)C=C

+1208-52-2,Nc1ccc(cc1)Cc2ccccc2(N)

+71033-08-4,O(c1ccc(cc1)C(c3ccc(OCC(OCC2OC2)COCCCC)cc3)(C)C)CC(OCC4OC4)COCCCC

+5165-97-9,O=C(C=C)NC(C)(C)CS(=O)(=O)O

+34813-62-2,O=C=NCCCC(C)CN=C=O

+16669-59-3,O=C(C=C)NCOCC(C)C

+80-48-8,O=S(=O)(OC)c1ccc(cc1)C

+2386-87-0,O=C(OCC1CCC2OC2(C1))C3CCC4OC4(C3)

+104-49-4,O=C=Nc1ccc(N=C=O)cc1

+103-71-9,O=C=Nc1ccccc1

+111-19-3,O=C(CCCCCCCCC(=O)Cl)Cl

+7320-37-8,O1CC1CCCCCCCCCCCCCC

+2451-62-9,O=C1N(C(=O)N(C(=O)N1CC2OC2)CC3OC3)CC4OC4

diff --git a/test/data/input_53.tsv b/test/data/input_53.tsv
new file mode 100644
index 0000000..0d7594b
--- /dev/null
+++ b/test/data/input_53.tsv
@@ -0,0 +1,54 @@
+ID	Smiles

+123-30-8	Oc1ccc(N)cc1

+68391-25-3	OC(COc1ccccc1)CNc2ccc(cc2)Cc3ccc(N)cc3

+62-53-3	Nc1ccccc1

+123-98-8	O=C(CCCCCCCC(=O)Cl)Cl

+106-51-4	O=C1C=CC(=O)C=C1

+7144-65-2	O(c1ccccc1c2ccccc2)CC3OC3

+3130-19-6	O=C(OCC1CCC2OC2(C1))CCCCC(=O)OCC3CCC4OC4(C3)

+140-95-4	O=C(NCO)NCO

+2778-42-9	O=C=NC(c1cccc(c1)C(N=C=O)(C)C)(C)C

+593-60-2	C=CBr

+75-25-2	C(Br)(Br)Br

+1852-16-0	O=C(C=C)NCOCCCC

+107-58-4	O=C(C=C)NC(C)(C)C

+592-35-8	O=C(OCCCC)N

+2426-08-6	O(CCCC)CC1OC1

+79-07-2	O=C(N)CCl

+110-75-8	O(C=C)CCCl

+67-66-3	C(Cl)(Cl)Cl

+26172-55-4	O=C1C=C(Cl)SN1C

+598-09-4	O1CC1(C)CCl

+2556-36-7	O=C=NC1CCC(N=C=O)CC1

+3271-22-5	n1c(nc(nc1OC)c2ccc3ccc4cccc5ccc2c3c45)OC

+2680-03-7	O=C(C=C)N(C)C

+13036-41-4	O=C(C=C)NCOCC

+556-52-5	OCC1OC1

+2530-83-8	O(CCC[Si](OC)(OC)OC)CC1OC1

+106-90-1	O=C(OCC1OC1)C=C

+26761-45-5	O=C(OCC1OC1)C(C)(C)CCCCCC

+122-60-1	O(c1ccccc1)CC2OC2

+2210-79-9	O(c1ccccc1C)CC2OC2

+2461-15-6	O(CC1OC1)CC(CC)CCCC

+75-02-5	FC=C

+98-01-1	O=Cc1occc1

+111-30-8	O=CCCCC=O

+107-22-2	O=CC=O

+78-84-2	O=CC(C)C

+11087-88-0	O=C(OCCCCCC(C)C)CCCCCCCC1OC1(CCCCCCCC)

+3644-11-9	O=C(C=C)NCOC

+1187-59-3	O=C(C=C)NC

+54208-63-8	O(c1ccccc1Cc3ccccc3(OCC2OC2))CC4OC4

+110-26-9	O=C(C=C)NCNC(=O)C=C

+1208-52-2	Nc1ccc(cc1)Cc2ccccc2(N)

+71033-08-4	O(c1ccc(cc1)C(c3ccc(OCC(OCC2OC2)COCCCC)cc3)(C)C)CC(OCC4OC4)COCCCC

+5165-97-9	O=C(C=C)NC(C)(C)CS(=O)(=O)O

+34813-62-2	O=C=NCCCC(C)CN=C=O

+16669-59-3	O=C(C=C)NCOCC(C)C

+80-48-8	O=S(=O)(OC)c1ccc(cc1)C

+2386-87-0	O=C(OCC1CCC2OC2(C1))C3CCC4OC4(C3)

+104-49-4	O=C=Nc1ccc(N=C=O)cc1

+103-71-9	O=C=Nc1ccccc1

+111-19-3	O=C(CCCCCCCCC(=O)Cl)Cl

+7320-37-8	O1CC1CCCCCCCCCCCCCC

+2451-62-9	O=C1N(C(=O)N(C(=O)N1CC2OC2)CC3OC3)CC4OC4

diff --git a/test/data/kazius.csv b/test/data/kazius.csv
deleted file mode 100644
index 1a05f63..0000000
--- a/test/data/kazius.csv
+++ /dev/null
@@ -1,4070 +0,0 @@
-SMILES,Mutagenicity
-COC1=CC=C(C=C1)C2=NC(=C([NH]2)C3=CC=CC=C3)C4=CC=CC=C4,1
-CC1=C(C=CC=C1N=C=O)N=C=O,1
-OCCC1=C[N](N=O)C2=CC=CC=C12,1
-[O-][N+](=O)C1=CC(=CS1)C(=O)NC2=CC(=CC=C2)Br,1
-CN(N=O)C1=CC=CC=C1,1
-CN2C1=C(C=CC=C1)C(=O)C3=C2C4=C(C=C3O)OC(C4)C5(C)CO5,1
-CS(=O)(=O)NC1=CC=C(C=C1)NC3=C2C=CC=CC2=NC4=CC=CC=C34,1
-[O-][N+](=O)C1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl,1
-OC1=C(C=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,1
-C[N]2C(=NC3=C1N=CC=NC1=C(C)C(=C23)C)N,1
-CSC1=C(C(=C(C(=C1)SC)N)C)N,1
-OC1=CC4=C(C=C1)C3=CC2=CC=CC=C2C=C3C5=CC=CC=C45,1
-CC(=O)C(Br)=C,1
-NCCNCCNCCN,1
-CN(C)C1=CC=C(C=C1)CCO,1
-COC4=CC(=O)C3=C2[NH]C1=CC=NC=C1C2=CN=C3C4=O,1
-N1C3C1C2=CSC=C2C4=CSC=C34,1
-CC1=C(C=C(C(=C1)N=NC2=CC=CC=C2)N)N,1
-NC3=CC2=NC1=CC(=CC=C1C=C2C=C3)N,1
-[O-][N+](=O)C3=C1CCC2=CC=CC(=C12)C=C3,1
-NC1=CC=C(C=C1)C=CC2=CC=C(C=C2)[N+]([O-])=O,1
-COC(=O)C1(OC1(C)C(O)C(C)C)C(N)=O,1
-CC(I)C1OCC(CO)O1,1
-CN(C)CCNC(=O)C3=C2N=C1C=CC=CC1=NC2=CC=C3,1
-CC1=C(C=C(C=C1)N)C,1
-CC1=C3C(=CC=N1)C2=CC=CC=C2[NH]3,1
-OC1CN(CCO1)N=O,1
-[O-][N+](=O)C1=C(C=CC=C1)C(Cl)=O,1
-ClCCOP(OCCCl)OCCCl,1
-COC(=O)NC2=NC1=CC=CC=C1[NH]2,1
-CCOC(=O)N(CCCC(=O)C1=CN=CC=C1)N=O,1
-C1CSCCS1,1
-NC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,1
-NNC2=C1C=CC=CC1=C(N=N2)NN,1
-C[N]3C(=NC4=CC=C2C=CC1=CC=C(O)C=C1C2=C34)C,1
-CC(=O)OC1=CC=C(C=C1)CCl,1
-NC1=CC=C(C=C1)OC2=CC=C(C=C2)[N+]([O-])=O,1
-[O-][N+](=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O,1
-COC1=C(C=CC=C1)[N+]([O-])=O,1
-C1=CC2=C(C=C1)C4=C(C=C2)C3=NC=CC=C3C=C4,1
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-[O-][N+](=O)C1=CC(=C(C(=C1)[N+]([O-])=O)Cl)[N+]([O-])=O,1
-[O-][N+](=O)C1=C3C(=CC=C1)C2=CC=CC=C2C(O3)=O,1
-CC3=C2C1=CC=CC=C1C=CC2=C(C4=CC=CC=C34)CO,1
-CC3=C2C=CC1=CC=CC=C1C2=CC4=CC=CC=C34,1
-CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=C(C=C2)[N+]([O-])=O,1
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-CC1=C(C3=C(C=C1)C(=O)C2=C(C=CC=C2)C3=O)O,1
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-OC(=O)C1=CC(=C(C=C1)Cl)[N+]([O-])=O,1
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-C[N+]3=C2C=CC1OC1C2=CC=C3,1
-COC1=C(C=C(C=C1)N)N,1
-CC(=O)NC1=CC=C(C=C1)C(=O)C2OC2C3=CC=CC=C3,1
-C[N]1C(=NC2=C1C=C(C)C3=NC(=CN=C23)C4=CC=CC=C4)N,1
-[O-][N+]([O-])=C1CCCC1,1
-COC2=C1OC(=CC1=C(C=C2)N(CCCl)CCCl)[N+]([O-])=O,1
-COC3=C(C=C2N=C1C=C(C(=CC1=NC2=C3)N)OC)N,1
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-OC5C(O)C4=C(C3=NC2=C1C=CC=CC1=CC=C2C=C3C=C4)C6OC56,1
-NC3=C2C=C1C=CC=CC1=NC2=CC=C3,1
-[O-][N+](=O)C1=CC4=C2C(=C1)CCC3=C2C(=CC(=C3)[N+]([O-])=O)CC4,1
-[O-][N+](=O)C3=CC2=NC1=CC=CC=C1N=C2C=C3,1
-CCOP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)C2=CC=CC=C2,1
-[O-][N+](=O)C3=C2C=CC1=CC=CC4=C1C2=C(C=C3)C(=O)C4=O,1
-CC(C)S(Cl)(=O)=O,1
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-[O-][N+](=O)C2=C1SN=C(C1=CC=C2)Cl,1
-[O-][N+](=O)C4=C2C=CC=C3C1=CC=CC=C1C(=C23)C(=C4)[N+]([O-])=O,1
-[O-][N+](=O)C1=C(C=CC=C1)SSC(Cl)=C(Cl)Cl,1
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-C[N+]2=C1C=CC(=CC1=CC3=CC=CC=C23)N,1
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-COC1=CC(=C(C=C1)OC)N=NC3=C2C=CC=CC2=CC=C3O,1
-CN(C)C1=CC=C(C=C1)N=NC3=C2C=CC=CC2=CC=C3,1
-COP(=O)(OC)OC,1
-ClC(Cl)C#N,1
-[O-][N+](=O)C1=CC2=C(C=C1)NCC2,1
-[O-][N+](=O)C1=CC(=CS1)C(=O)NC2=C(C=CC=C2)F,1
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-[O-][N+](=O)C1=CC=C(O1)C=CC=NN2CC(=O)NC2=O,1
-C[N]1C(=NC2=NC=C(C=C12)C3=CC=CC=C3)N,1
-BrC(=C)C=O,1
-CC(=O)NC(CSC(Cl)=C(Cl)C(Cl)=C(Cl)Cl)C(O)=O,1
-[O-][N+](=O)C2=C1C(=CC=CC1=CC=C2)[N+]([O-])=O,1
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-ClCC4=CC=C3C2=C1C(=CC=CC1=CC=C2)C3=C4,1
-[O-][N+](=O)C1=CC(=C(C=C1)Cl)[N+]([O-])=O,1
-COC(=O)C(=CC1=CC=C(O1)[N+]([O-])=O)C#N,1
-C(N1C3C1C2=C(C=CC=C2)C4=C3C=CC=C4)C5=CC=CC=C5,1
-OC1C(O)C5=C4C2=C1C=CC=C2C3=CC=CC=C3C4=C(C=C5)[N+]([O-])=O,1
-CN(C)C1=CC=C(C=C1)C=CC2=CC(C=C(C)O2)=C(C#N)C#N,1
-CCCCOCC1CO1,1
-OC(=O)C=CC1=CC(=CC=C1)[N+]([O-])=O,1
-NC(O)=NO,1
-FCC1CO1,1
-ClC(C(=O)NCC1=CC=CC=C1)C2=CC=CC=C2,1
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-CCC(=O)N(O)C1=CC=C(C=C1)C2=CC=CC=C2,1
-O=CC1CC(=O)C(=O)CO1,1
-C(COCC1CO1)OCC2CO2,1
-C1CN1,1
-OCC(CBr)(CBr)CBr,1
-CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C(=CCC(C=C12)C(C)=C)C,1
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-FC2=CC1=NC=CC=C1C=C2,1
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-NC1=CC=C(C=C1)N,1
-[O-][N+](=O)C3=CC2=C(C=C1C=CC=CC1=C2C=C3)[N+]([O-])=O,1
-[O-][N+](=O)C1=CC4=C3C(=C1[N+]([O-])=O)C2=CC=CC=C2C3=CC=C4,1
-[O-][N+](=O)C1=CC=C(C=C1)C=C,1
-CN(CS(O)(=O)=O)C1=C(C)N(C)N(C1=O)C2=CC=CC=C2,1
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-[O-][N+](=O)C1=CC(=CS1)C(=O)NC2=C(C=CC=C2)Br,1
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-CC(C)C1CCC(C)CC1=O,1
-CCOS(C)(=O)=O,1
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-[O-][N+](=O)C1=CC=C(C=C1)C=CC2=CC=C(C=C2)C#N,1
-CCCC=CCC=O,1
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-[O-][N+](=O)C1=C(C=CC(=C1)N=[N+]=[N-])F,1
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-[O-][N+](=O)C1=CC(=C(C=C1)I)[N+]([O-])=O,1
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-[O-][N+](=O)C1=CC(=CC(=C1)CCl)[N+]([O-])=O,1
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diff --git a/test/data/loael.csv b/test/data/loael.csv
deleted file mode 100644
index e481ab7..0000000
--- a/test/data/loael.csv
+++ /dev/null
@@ -1,568 +0,0 @@
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-FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010111728942243584,mazzatorta
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-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.014642051620845831,mazzatorta
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-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,mazzatorta
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-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015816808894162992,mazzatorta
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-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016160652565775233,mazzatorta
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-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192183580611947,mazzatorta
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-N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,mazzatorta
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-CCCN(C(=O)SCC)CCC,0.047538995974292175,mazzatorta
-CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704,mazzatorta
-[O-][Br](=O)=O,0.047692690196102956,mazzatorta
-CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,mazzatorta
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-CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,mazzatorta
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diff --git a/test/data/loael_log10.csv b/test/data/loael_log10.csv
deleted file mode 100644
index 1ec6097..0000000
--- a/test/data/loael_log10.csv
+++ /dev/null
@@ -1,568 +0,0 @@
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diff --git a/test/data/multi_cell_call.csv b/test/data/multi_cell_call.csv
deleted file mode 100644
index cebe58b..0000000
--- a/test/data/multi_cell_call.csv
+++ /dev/null
@@ -1,1067 +0,0 @@
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diff --git a/test/data/multi_cell_call_no_dup.csv b/test/data/multi_cell_call_no_dup.csv
deleted file mode 100644
index 78ef7eb..0000000
--- a/test/data/multi_cell_call_no_dup.csv
+++ /dev/null
@@ -1,1057 +0,0 @@
-SMILES, Rodent carcinogenicity
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-CC1CO1, 1
-N12C3=C(C=CC(=N3)N)N=C1C=CC=C2, 1
-C1(CN(N=O)CC(O1)C)C, 1
-[O-]P(=O)=O.[Na+], 0
-NNCCC.[H]Cl, 1
-O=NN1CCN(N=O)CC1, 1
-O=C1C=C(NC(=S)N1)CCC, 1
-O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC, 0
-CCOC(=O)N(C)N=O, 1
-CC(=S)N, 1
-O[C@@H]1[C@@](O[C@@H](O[C@H](CO)[C@@H]2Cl)[C@H](O)[C@H]2O)(CCl)O[C@H](CCl)[C@H]1O, 0
-O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC, 0
-C1N(COC1)N=O, 1
-CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C, 0
-O=C1C=CC(=O)NN1, 0
-O=C(N(CCC1=CC=CC=C1)N=O)N, 1
-OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl, 0
-O=C(O[C@@H]1[C@@](O[C@@H](O[C@H](COC(C)=O)[C@H]2OC(C(C)C)=O)[C@H](OC(C(C)C)=O)[C@H]2OC(C(C)C)=O)(COC(C)=O)O[C@H](COC(C(C)C)=O)[C@H]1OC(C(C)C)=O)C(C)C, 0
-C1(=CC=C2C(=C1)N(C(\N=C/2C3=CC=CC=C3)=O)C(C)C)C, 0
-C1=CC(=CC=C1NNC(CC[C@@H](C(O)=O)N)=O)CO, 0
-C(=C/C=O)\[O-].[Na+], 1
-C([S-])#N.[Na+], 0
-CCCCOP(=O)(OCCCC)OCCCC, 1
-C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N, 1
-CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], 0
-O=S(=O)([O-])[O-].O.[Mn+2], 0
-N1C=CC=C(C=1)C2N(N=O)CCC2, 1
-F[B-](F)(F)F.[Na+], 0
-O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl, 1
-OC(CO)CCl, 0
-Cl.Cl.[O-][N+](=O)c1cccc(c1)C/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5, 0
-O=C(C1=CC=C(C=C1)N)NC2=CC=C(C=C2)N, 0
-NC(=S)NN, 0
-C1COCCO1, 1
-O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO, 0
-O=C(NC3=CC2=C(C=C3)C1=CC=C(NC(C)=O)C=C1C2)C, 0
-O=C1NC(=S)NC=C1, 1
-NC(=O)C1=NC=CN=C1, 0
-S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC, 0
-OCC1CO1, 1
-NC1=C(C=CC(=C1)N)C, 1
-COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O, 1
-[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C, 1
-NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl, 1
-S=C(N1CCCCC1)SSSSSSC(=S)N1CCCCC1, 0
-CN(C)[C@@H]2/C=C\CC[C@@]2(c1ccccc1)C(=O)OCC.OC(=O)\C=C\C(O)=O, 0
-NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl, 0
-C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl, 0
-O=NN(CCCCC)CCCCC, 1
-OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4, 0
-O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O, 1
-NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O, 0
-C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl, 0
-O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O, 0
-CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3, 0
-N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3, 0
-Cl.CC(C)(C)NCC(O)CO/C1=C/N(C)C(=O)c2ccccc12, 0
-S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC, 0
-N#CC(C1=CC=CC=C1)C2=CC=CC=C2, 0
-[Sn+2].[Cl-].[Cl-], 0
-[Na+].[Na+].OC(=O)[C@]5(C)C[C@H]6/C7=C/C(=O)[C@H]4[C@@](C)(CC[C@@H]3[C@]4(C)CC[C@H](OC2O[C@H](C([O-])=O)[C@@H](O)[C@H](O)[C@H]2O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C3(C)C)[C@]7(C)CC[C@@]6(C)CC5, 0
-O=[Ti]=O, 0
-C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](\CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=CC=C5.[Na+], 1
-C(C(=O)[O-])(O[Ti](OC(C(=O)[O-])=O)=O)=O.[K+].[K+], 0
-Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O, 0
-O=C(OC1=CC=CC=C1)OC2=CC=CC=C2, 0
-[Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-], 0
-C(/C1=C(C=C(C=C1)O)S(=O)(=O)[O-])(C2=CC=C(C=C2)N(CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)=C4/C=C/C(C=C4)=[N+](\CC5=CC(=CC=C5)S(=O)(=O)[O-])CC.[Na+].[Na+], 0
-Cl.O=C(c2cn(C)c1ccccc12)[C@H]3CC=4N\C=N/C=4CC3, 0
-O1C2=C(C=CC=C2)OC3=CC=CC=C13, 0
-O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O, 1
-C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C, 0
-CC1=CC(C4=CC(C)=C(/N=N/C5=CC=C(OS(=O)(C6=CC=C(C)C=C6)=O)C=C5)C=C4)=CC=C1/N=N/C2=C(O)C=CC3=CC(S(=O)([O-])=O)=CC(S(=O)([O-])=O)=C23.[Na+].[Na+], 1
-N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+], 1
diff --git a/test/dataset.rb b/test/dataset.rb
index 055a029..cee958a 100644
--- a/test/dataset.rb
+++ b/test/dataset.rb
@@ -16,40 +16,65 @@ class DatasetTest < MiniTest::Test
     d1.save
     datasets = Dataset.all 
     assert datasets.first.is_a?(Dataset), "#{datasets.first} is not a Dataset."
-    d1.delete
   end
 
   # real datasets
+  
+  def test_import_pubchem
+    d = Dataset.from_pubchem_aid 1191
+    assert_equal 86, d.compounds.size
+    assert_equal 3, d.features.size
+    assert_equal ["Inactive"], d.values(d.compounds[10],d.features[2])
+    # TODO endpoint name
+    # TODO regression import
+  end
+
+  def test_import_csv_tsv_with_id
+    ["csv","tsv"].each do |ext|
+      d = Dataset.from_csv_file "#{DATA_DIR}/input_53.#{ext}"
+      assert_equal 53, d.compounds.size
+      assert_equal 2, d.features.size
+      f = d.features[1]
+      assert_equal "ID", f.name
+      assert_equal OriginalId, f.class
+      assert_equal ["123-30-8"], d.values(d.compounds.first,f)
+    end
+  end
+
+  def test_import_sdf
+    d = Dataset.from_sdf_file "#{DATA_DIR}/PA.sdf"
+    assert_equal 36, d.features.size
+    assert_kind_of NumericSubstanceProperty, d.substance_property_features[1]
+    assert_equal NominalSubstanceProperty, d.substance_property_features.last.class
+    assert_equal 602, d.compounds.size
+    assert_match "PUBCHEM_XLOGP3_AA", d.warnings.compact.last
+  end
 
-  def test_upload_hamster
+  def test_import_hamster
     d = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
     assert_equal Dataset, d.class
-    assert_equal 1, d.features.size
+    assert_equal 3, d.features.size
     assert_equal 85, d.compounds.size
+    assert_equal NominalBioActivity, d.bioactivity_features.first.class
     csv = CSV.read("#{DATA_DIR}/hamster_carcinogenicity.csv")
     csv.shift
     csv.each do |row|
       c = Compound.from_smiles row.shift
-      assert_equal row, d.values(c,d.features.first)
+      assert_equal row, d.values(c,d.bioactivity_features.first)
     end
-    d.delete 
   end
 
-  def test_upload_kazius
-    f = File.join DATA_DIR, "kazius.csv"
-    d = OpenTox::Dataset.from_csv_file f 
-    csv = CSV.read f
-    assert_equal csv.size-1, d.compounds.size
-    assert_equal csv.first.size-1, d.features.size
+  def test_import_kazius
+    d = Dataset.from_sdf_file "#{Download::DATA}/parts/cas_4337.sdf"
+    assert_equal 4337, d.compounds.size
+    assert_equal 3, d.features.size
     assert_empty d.warnings
-    #  493 COC1=C(C=C(C(=C1)Cl)OC)Cl,1
-    c = d.compounds[491]
-    assert_equal c.smiles, "COc1cc(Cl)c(cc1Cl)OC"
-    assert_equal ["1"], d.values(c,d.features.first)
-    d.delete
+    c = d.compounds[493]
+    assert_equal "CCCCOCCCC", c.smiles
+    assert_equal ["nonmutagen"], d.values(c,d.bioactivity_features.first)
   end
 
-  def test_upload_multicell
+  def test_import_multicell
     duplicates = [
       "InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H",
       "InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2",
@@ -58,143 +83,169 @@ class DatasetTest < MiniTest::Test
       "InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3",
       "InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3",
       "InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3",
-    ].collect{|inchi| Compound.from_inchi(inchi).smiles}
-    errors = ['O=P(H)(OC)OC', 'C=CCNN.HCl' ]
-    f = File.join DATA_DIR, "multi_cell_call.csv"
+    ]
+    f = File.join Download::DATA, "Carcinogenicity-Rodents.csv"
     d = OpenTox::Dataset.from_csv_file f 
     csv = CSV.read f
-    assert_equal true, d.features.first.nominal?
-    assert_equal 1056, d.compounds.size
-    assert_equal csv.first.size-1, d.features.size
-    errors.each do |smi|
-      refute_empty d.warnings.grep %r{#{Regexp.escape(smi)}}
-    end
-    duplicates.each do |smi|
-      refute_empty d.warnings.grep %r{#{Regexp.escape(smi)}}
+    assert_equal NominalBioActivity, d.bioactivity_features.first.class
+    assert_equal 1100, d.compounds.size
+    assert_equal csv.first.size-2, d.bioactivity_features.size
+    duplicates.each do |inchi|
+      refute_empty d.values(Compound.from_inchi(inchi),d.warnings_features.first)
     end
-    d.delete
   end
 
-  def test_upload_isscan
+  def test_import_isscan
     f = File.join DATA_DIR, "ISSCAN-multi.csv"
     d = OpenTox::Dataset.from_csv_file f 
     csv = CSV.read f
     assert_equal csv.size-1, d.compounds.size
-    assert_equal csv.first.size-1, d.features.size
-    d.delete
+    assert_equal csv.first.size+1, d.features.size
   end
 
-  def test_upload_epafhm
-    f = File.join DATA_DIR, "EPAFHM_log10.csv"
+  def test_import_epafhm
+    f = File.join Download::DATA, "Acute_toxicity-Fathead_minnow.csv"
     d = OpenTox::Dataset.from_csv_file f
     assert_equal Dataset, d.class
     csv = CSV.read f
-    assert_equal csv.size-1, d.compounds.size
-    assert_equal csv.first.size-1, d.features.size
-    assert_match "EPAFHM_log10.csv",  d.source
-    assert_equal "EPAFHM_log10",  d.name
-    feature = d.features.first
+    assert_equal csv.size-2, d.compounds.size
+    assert_equal csv.first.size+1, d.features.size
+    assert_match "Acute_toxicity-Fathead_minnow.csv",  d.source
+    assert_equal "Acute_toxicity-Fathead_minnow",  d.name
+    feature = d.bioactivity_features.first
     assert_kind_of NumericFeature, feature
     assert_equal -Math.log10(0.0113), d.values(d.compounds.first,feature).first
     assert_equal -Math.log10(0.00323), d.values(d.compounds[4],feature).first
     d2 = Dataset.find d.id
     assert_equal -Math.log10(0.0113), d2.values(d2.compounds[0],feature).first
     assert_equal -Math.log10(0.00323), d2.values(d2.compounds[4],feature).first
-    d.delete
+  end
+
+  def test_multiple_uploads
+    datasets = []
+    2.times do
+      d = Dataset.from_csv_file("#{DATA_DIR}/hamster_carcinogenicity.csv")
+      datasets << d
+    end
+    assert_equal datasets[0],datasets[1]
   end
 
   # batch predictions
 
   def test_create_without_features_smiles_and_inchi
     ["smiles", "inchi"].each do |type|
-      d = Dataset.from_csv_file File.join(DATA_DIR,"batch_prediction_#{type}_small.csv"), true
+      d = Dataset.from_csv_file File.join(DATA_DIR,"batch_prediction_#{type}_small.csv")
       assert_equal Dataset, d.class
       refute_nil d.id
-      dataset = Dataset.find d.id
       assert_equal 3, d.compounds.size
-      d.delete
     end
   end
 
   # dataset operations
 
   def test_folds
-    dataset = Dataset.from_csv_file File.join(DATA_DIR,"loael.csv")
+    dataset = Dataset.from_csv_file File.join(Download::DATA,"Lowest_observed_adverse_effect_level-Rats.csv")
     dataset.folds(10).each do |fold|
       fold.each do |d|
         assert_operator d.compounds.size, :>=, d.compounds.uniq.size
       end
+      refute_empty fold[0].compounds
+      refute_empty fold[1].compounds
+      refute_empty fold[0].data_entries
+      refute_empty fold[1].data_entries
       assert_operator fold[0].compounds.size, :>=, fold[1].compounds.size
       assert_equal dataset.substances.size, fold.first.substances.size + fold.last.substances.size
       assert_empty (fold.first.substances & fold.last.substances)
     end
   end
 
+  def test_copy
+    d = Dataset.from_csv_file("#{DATA_DIR}/hamster_carcinogenicity.csv")
+    copy = d.copy
+    assert_equal d.data_entries, copy.data_entries
+    assert_equal d.name, copy.name
+    assert_equal d.id.to_s, copy.source
+  end
+
+  def test_merge
+    kazius = Dataset.from_sdf_file "#{Download::DATA}/parts/cas_4337.sdf"
+    hansen = Dataset.from_csv_file "#{Download::DATA}/parts/hansen.csv"
+    efsa = Dataset.from_csv_file "#{Download::DATA}/parts/efsa.csv"
+    datasets = [hansen,efsa,kazius]
+    map = {"mutagen" => "mutagenic", "nonmutagen" => "non-mutagenic"}
+    dataset = Dataset.merge datasets: datasets, features: datasets.collect{|d| d.bioactivity_features.first}, value_maps: [nil,nil,map], keep_original_features: true, remove_duplicates: true
+    csv = dataset.to_training_csv
+    rows = csv.split("\n")
+    header = rows.shift
+    assert_equal "Canonical SMILES,Mutagenicity",header
+    values = rows.collect{|r| r.split(",")[1]}.uniq
+    assert_equal 2, values.size
+    assert_equal 8290, dataset.compounds.size
+    c = Compound.from_smiles("C/C=C/C=O")
+    assert_equal ["mutagenic"], dataset.values(c,dataset.merged_features.first)
+    assert_equal 9, dataset.features.size
+  end
+
   # serialisation
 
   def test_to_csv
+    skip "to_csv was substituted with to_training_csv and to_prediction_csv"
     d = Dataset.from_csv_file "#{DATA_DIR}/multicolumn.csv"
-    refute_nil d.warnings
-    assert d.warnings.grep(/Duplicate compound/)  
-    assert d.warnings.grep(/3, 5/)  
-    assert_equal 6, d.features.size
-    assert_equal 5, d.compounds.uniq.size
-    assert_equal 5, d.compounds.collect{|c| c.inchi}.uniq.size
     csv = CSV.parse(d.to_csv)
-    original_csv = CSV.read("#{DATA_DIR}/multicolumn.csv")
-    csv.shift
-    original_csv.shift
-    original = {}
-    original_csv.each do |row|
-      c = Compound.from_smiles row.shift.strip
-      original[c.inchi] = row.collect{|v| v.strip}
-    end
-    serialized = {}
-    csv.each do |row|
-      c = Compound.from_smiles row.shift
-      serialized[c.inchi] = row
-    end
-    #puts serialized.to_yaml
-    original.each do |inchi,row|
-      row.each_with_index do |v,i|
-        if v.numeric?
-          assert_equal v.to_f, serialized[inchi][i].to_f
-        else
-          assert_equal v.to_s, serialized[inchi][i].to_s
-        end
-      end
+    assert_equal "3 5", csv[3][0]
+    assert_match "3, 5", csv[3][9]
+    assert_match "Duplicate", csv[3][9]
+    assert_equal '7,c1nccc1,[N]1C=CC=C1,1,,false,,,1.0,', csv[5].join(",")
+  end
 
+  def test_to_sdf
+    d = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.mini.csv"
+    File.open("#{DATA_DIR}/tmp.sdf","w+") do |f|
+      f.puts d.to_sdf
     end
-    d.delete 
+    d2 = Dataset.from_sdf_file "#{DATA_DIR}/tmp.sdf"
+    assert_equal d.compounds.size, d2.compounds.size
+    `rm #{DATA_DIR}/tmp.sdf`
   end
 
   # special cases/details
+ 
+  def test_daphnia_import
+    d = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","data", "Acute_toxicity-Daphnia_magna.csv")
+    assert 3, d.features.size
+    assert 546, d.compounds.size
+    puts d.to_training_csv
+  end
 
   def test_dataset_accessors
     d = Dataset.from_csv_file "#{DATA_DIR}/multicolumn.csv"
+    refute_nil d.warnings
+    assert d.warnings.grep(/Duplicate compound/)  
+    assert d.warnings.grep(/3, 5/)  
+    assert_equal 9, d.features.size
+    assert_equal 5, d.compounds.uniq.size
+    assert_equal 5, d.compounds.collect{|c| c.inchi}.uniq.size
     # create empty dataset
     new_dataset = Dataset.find d.id
     # get metadata
     assert_match "multicolumn.csv",  new_dataset.source
     assert_equal "multicolumn",  new_dataset.name
     # get features
-    assert_equal 6, new_dataset.features.size
+    assert_equal 9, new_dataset.features.size
     assert_equal 5, new_dataset.compounds.uniq.size
     c = new_dataset.compounds.last
-    f = new_dataset.features.first
+    f = new_dataset.substance_property_features.first
     assert_equal ["1"], new_dataset.values(c,f)
-    f = new_dataset.features.last.id.to_s
+    f = new_dataset.substance_property_features.last.id
     assert_equal [1.0], new_dataset.values(c,f)
-    f = new_dataset.features[2]
+    f = new_dataset.substance_property_features[2]
     assert_equal ["false"], new_dataset.values(c,f)
-    d.delete
   end
 
   def test_create_from_file_with_wrong_smiles_compound_entries
     d = Dataset.from_csv_file File.join(DATA_DIR,"wrong_dataset.csv")
     refute_nil d.warnings
     assert_match /2|3|4|5|6|7|8/, d.warnings.join
-    d.delete
   end
 
   def test_from_csv_classification
@@ -204,19 +255,17 @@ class DatasetTest < MiniTest::Test
       csv.shift
       csv.each do |row|
         c = Compound.from_smiles row.shift
-        assert_equal row, d.values(c,d.features.first)
+        assert_equal row, d.values(c,d.bioactivity_features.first)
       end
-      d.delete 
     end
   end
 
   def test_from_csv2
-    File.open("#{DATA_DIR}/temp_test.csv", "w+") { |file| file.write("SMILES,Hamster\nCC=O,true\n ,true\nO=C(N),true") }
-    dataset = Dataset.from_csv_file "#{DATA_DIR}/temp_test.csv"
-    assert_equal "Cannot parse SMILES compound '' at line 3 of /home/ist/lazar/test/data/temp_test.csv, all entries are ignored.",  dataset.warnings.join
-    File.delete "#{DATA_DIR}/temp_test.csv"
-    dataset.features.each{|f| feature = Feature.find f.id; feature.delete}
-    dataset.delete
+    csv = File.join DATA_DIR,"temp_test.csv"
+    File.open(csv, "w+") { |file| file.write("SMILES,Hamster\nCC=O,true\n ,true\nO=C(N),true") }
+    dataset = Dataset.from_csv_file csv
+    assert_equal "Cannot parse SMILES compound '' at line 3 of #{csv}, all entries are ignored.",  dataset.warnings.last
+    File.delete csv
   end
 
   def test_same_feature
@@ -228,24 +277,23 @@ class DatasetTest < MiniTest::Test
       assert features[0].id==features[-1].id,"re-upload should find old feature, but created new one"
       datasets << d
     end
-    datasets.each{|d| d.delete}
   end
 
   def test_simultanous_upload
+    skip
     threads = []
     3.times do |t|
       threads << Thread.new(t) do |up|
-        d = OpenTox::Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
+        d = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
         assert_equal OpenTox::Dataset, d.class
-        assert_equal 1, d.features.size
+        assert_equal 3, d.features.size
         assert_equal 85, d.compounds.size
         csv = CSV.read("#{DATA_DIR}/hamster_carcinogenicity.csv")
         csv.shift
         csv.each do |row|
           c = Compound.from_smiles(row.shift)
-          assert_equal row, d.values(c,d.features.first)
+          assert_equal row, d.values(c,d.bioactivity_features.first)
         end
-        d.delete 
       end
     end
     threads.each {|aThread| aThread.join}
@@ -273,7 +321,6 @@ class DatasetTest < MiniTest::Test
       assert_equal row, d2.data_entries[i]
     end
     #p "Dowload: #{Time.now-t}"
-    d2.delete
     assert_nil Dataset.find d.id
   end
 
diff --git a/test/descriptor.rb b/test/descriptor.rb
index 563cdce..95211f5 100644
--- a/test/descriptor.rb
+++ b/test/descriptor.rb
@@ -4,10 +4,10 @@ class DescriptorTest < MiniTest::Test
 
   def test_list
     # check available descriptors
-    assert_equal 15,PhysChem.openbabel_descriptors.size,"incorrect number of Openbabel descriptors"
+    assert_equal 16,PhysChem.openbabel_descriptors.size,"incorrect number of Openbabel descriptors"
     assert_equal 45,PhysChem.joelib_descriptors.size,"incorrect number of Joelib descriptors"
     assert_equal 286,PhysChem.cdk_descriptors.size,"incorrect number of Cdk descriptors"
-    assert_equal 346,PhysChem.descriptors.size,"incorrect number of physchem descriptors"
+    assert_equal 347,PhysChem.descriptors.size,"incorrect number of physchem descriptors"
   end
 
   def test_smarts
diff --git a/test/download.rb b/test/download.rb
new file mode 100644
index 0000000..aeb99b9
--- /dev/null
+++ b/test/download.rb
@@ -0,0 +1,30 @@
+require_relative "setup.rb"
+
+class DownloadTest < MiniTest::Test
+
+  def test_pubchem_classification
+    Download.pubchem_classification aid: 1191, active: "carcinogen", inactive: "non-carcinogen", species: "Hamster", endpoint: "Carcinogen"
+    csv = File.join(File.dirname(__FILE__),"..","data","Carcinogen-Hamster.csv")
+    meta_file = File.join(File.dirname(__FILE__),"..","data","Carcinogen-Hamster.json")
+    assert File.exists?(csv)
+    table = CSV.read csv
+    assert_equal 87, table.size
+    assert_equal ["48413129", "CC=O", "carcinogen"], table[1]
+    meta = JSON.parse(File.read(meta_file))
+    assert_equal "Hamster", meta["species"]
+    assert_equal 1, meta["warnings"].size
+    FileUtils.rm(csv)
+    FileUtils.rm(meta_file)
+  end
+
+  def test_import_daphnia
+    Download.daphnia
+    table = CSV.read File.join(Download::DATA,"Acute_toxicity-Daphnia_magna.csv")
+    assert_equal "BrC(Br)Br", table[1][1]
+    assert_equal 0.74, table[1][2].to_f.round(2)
+    assert_equal "-log[LC50_mmol/L]", table[0][2]
+  end
+
+end
+
+
diff --git a/test/error.rb b/test/error.rb
index eeac735..428f63d 100644
--- a/test/error.rb
+++ b/test/error.rb
@@ -7,12 +7,6 @@ class ErrorTest < MiniTest::Test
     assert_nil OpenTox::Feature.find(object.id)
   end
 
-  def test_error_methods
-    assert_raises OpenTox::NotFoundError do
-      not_found_error "This is a test"
-    end
-  end
-
   def test_exception
     assert_raises Exception do
       raise Exception.new "Basic Exception"
diff --git a/test/experiment.rb b/test/experiment.rb
deleted file mode 100644
index 418f7fe..0000000
--- a/test/experiment.rb
+++ /dev/null
@@ -1,301 +0,0 @@
-require_relative "setup.rb"
-
-class ExperimentTest < MiniTest::Test
-
-  def test_regression_experiment
-    skip
-    datasets = [
-      "EPAFHM.medi_log10.csv",
-      #"EPAFHM.csv",
-      #"FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv",
-      "LOAEL_mmol_corrected_smiles.csv"
-    ]
-    experiment = Experiment.create(
-      :name => "Default regression for datasets #{datasets}.",
-      :dataset_ids => datasets.collect{|d| Dataset.from_csv_file(File.join(DATA_DIR, d)).id},
-      :model_settings => [
-        {
-          :algorithm => "OpenTox::Model::LazarRegression",
-        }
-      ]
-    )
-    #experiment.run
-    puts experiment.report.to_yaml
-    assert_equal datasets.size, experiment.results.size
-    experiment.results.each do |dataset_id, result|
-      assert_equal 1, result.size
-      result.each do |r|
-        assert_kind_of BSON::ObjectId, r[:model_id]
-        assert_kind_of BSON::ObjectId, r[:repeated_crossvalidation_id]
-      end
-    end
-  end
-
-  def test_classification_experiment
-
-    skip
-    datasets = [ "hamster_carcinogenicity.csv" ]
-    experiment = Experiment.create(
-      :name => "Fminer vs fingerprint classification for datasets #{datasets}.",
-      :dataset_ids => datasets.collect{|d| Dataset.from_csv_file(File.join(DATA_DIR, d)).id},
-      :model_settings => [
-        {
-          :algorithm => "OpenTox::Model::LazarClassification",
-        },{
-          :algorithm => "OpenTox::Model::LazarClassification",
-          :neighbor_algorithm_parameter => {:min_sim => 0.3}
-        },
-        #{
-          #:algorithm => "OpenTox::Model::LazarFminerClassification",
-        #}
-      ]
-    )
-    #experiment.run
-=begin
-    experiment = Experiment.find "55f944a22b72ed7de2000000"
-=end
-    puts experiment.report.to_yaml
-    experiment.results.each do |dataset_id, result|
-      assert_equal 2, result.size
-      result.each do |r|
-        assert_kind_of BSON::ObjectId, r[:model_id]
-        assert_kind_of BSON::ObjectId, r[:repeated_crossvalidation_id]
-      end
-    end
-  end
-
-  def test_regression_fingerprints
-    skip
-#=begin
-    datasets = [
-      "EPAFHM.medi_log10.csv",
-      #"LOAEL_mmol_corrected_smiles.csv"
-    ]
-    min_sims = [0.3,0.7]
-    #min_sims = [0.7]
-    #types = ["FP2","FP3","FP4","MACCS","MP2D"]
-    types = ["MP2D","FP3"]
-    experiment = Experiment.create(
-      :name => "Fingerprint regression with different types for datasets #{datasets}.",
-      :dataset_ids => datasets.collect{|d| Dataset.from_csv_file(File.join(DATA_DIR, d)).id},
-    )
-    types.each do |type|
-      min_sims.each do |min_sim|
-        experiment.model_settings << {
-          :model_algorithm => "OpenTox::Model::LazarRegression",
-          :prediction_algorithm => "OpenTox::Algorithm::Regression.weighted_average",
-          :neighbor_algorithm => "fingerprint_neighbors",
-          :neighbor_algorithm_parameters => {
-            :type => type,
-            :min_sim => min_sim,
-          }
-        }
-      end
-    end
-    experiment.run
-#=end
-=begin
-    experiment = Experiment.find '56029cb92b72ed673d000000'
-=end
-    p experiment.id
-    experiment.results.each do |dataset,result|
-      result.each do |r|
-        params = Model::Lazar.find(r["model_id"])[:neighbor_algorithm_parameters]
-        RepeatedCrossValidation.find(r["repeated_crossvalidation_id"]).crossvalidations.each do |cv|
-          cv.validation_ids.each do |vid|
-            model_params = Model::Lazar.find(Validation.find(vid).model_id)[:neighbor_algorithm_parameters]
-            assert_equal params[:type], model_params[:type]
-            assert_equal params[:min_sim], model_params[:min_sim]
-            refute_equal params[:training_dataset_id], model_params[:training_dataset_id]
-          end
-        end
-      end
-    end
-    puts experiment.report.to_yaml
-    p experiment.summary
-  end
-
-  def test_mpd_fingerprints
-    skip
-    datasets = [
-      "EPAFHM.medi_log10.csv",
-    ]
-    types = ["FP2","MP2D"]
-    experiment = Experiment.create(
-      :name => "FP2 vs MP2D fingerprint regression for datasets #{datasets}.",
-      :dataset_ids => datasets.collect{|d| Dataset.from_csv_file(File.join(DATA_DIR, d)).id},
-    )
-    types.each do |type|
-    experiment.model_settings << {
-      :algorithm => "OpenTox::Model::LazarRegression",
-      :neighbor_algorithm => "fingerprint_neighbors",
-      :neighbor_algorithm_parameter => {
-        :type => type,
-        :min_sim => 0.7,
-      }
-    }
-    end
-    experiment.run
-    p experiment.id
-=begin
-=end
-    #experiment = Experiment.find '55ffd0c02b72ed123c000000'
-    p experiment
-    puts experiment.report.to_yaml
-  end
-
-  def test_multiple_datasets
-    skip
-    datasets = [
-      "EPAFHM.medi_log10.csv",
-      "LOAEL_mmol_corrected_smiles.csv"
-    ]
-    min_sims = [0.3]
-    types = ["FP2"]
-    experiment = Experiment.create(
-      :name => "Fingerprint regression with mutiple datasets #{datasets}.",
-      :dataset_ids => datasets.collect{|d| Dataset.from_csv_file(File.join(DATA_DIR, d)).id},
-    )
-    types.each do |type|
-      min_sims.each do |min_sim|
-        experiment.model_settings << {
-          :model_algorithm => "OpenTox::Model::LazarRegression",
-          :prediction_algorithm => "OpenTox::Algorithm::Regression.weighted_average",
-          :neighbor_algorithm => "fingerprint_neighbors",
-          :neighbor_algorithm_parameters => {
-            :type => type,
-            :min_sim => min_sim,
-          }
-        }
-      end
-    end
-    experiment.run
-    p experiment.id
-    experiment.results.each do |dataset,result|
-      result.each do |r|
-        params = Model::Lazar.find(r["model_id"])[:neighbor_algorithm_parameters]
-        RepeatedCrossValidation.find(r["repeated_crossvalidation_id"]).crossvalidations.each do |cv|
-          cv.validation_ids.each do |vid|
-            model_params = Model::Lazar.find(Validation.find(vid).model_id)[:neighbor_algorithm_parameters]
-            assert_equal params[:type], model_params[:type]
-            assert_equal params[:min_sim], model_params[:min_sim]
-            refute_equal params[:training_dataset_id], model_params[:training_dataset_id]
-          end
-        end
-      end
-    end
-    puts experiment.report.to_yaml
-    p experiment.summary
-  end
-
-  def test_mpd_mna_regression_fingerprints
-    skip
-    datasets = [
-      "EPAFHM.medi.csv",
-      #"hamster_carcinogenicity.csv" 
-    ]
-    min_sims = [0.0,0.3]
-    types = ["MP2D","MNA"]
-    neighbor_algos = [
-      "fingerprint_neighbors",
-      "fingerprint_count_neighbors",
-    ]
-    experiment = Experiment.create(
-      :name => "MNA vs MPD descriptors",
-      :dataset_ids => datasets.collect{|d| Dataset.from_csv_file(File.join(DATA_DIR, d)).id},
-    )
-    types.each do |type|
-      min_sims.each do |min_sim|
-        neighbor_algos.each do |neighbor_algo|
-          experiment.model_settings << {
-            :model_algorithm => "OpenTox::Model::LazarRegression",
-            :prediction_algorithm => "OpenTox::Algorithm::Regression.weighted_average",
-            :neighbor_algorithm => neighbor_algo,
-            :neighbor_algorithm_parameters => {
-              :type => type,
-              :min_sim => min_sim,
-            }
-          }
-        end
-      end
-    end
-    experiment.run
-#=end
-=begin
-    experiment = Experiment.find '56029cb92b72ed673d000000'
-=end
-    p experiment.id
-    puts experiment.report.to_yaml
-    #p experiment.summary
-    experiment.results.each do |dataset,result|
-      result.each do |r|
-        p r
-        # TODO fix r["model_id"]
-        params = Model::Lazar.find(r["model_id"])[:neighbor_algorithm_parameters]
-        RepeatedCrossValidation.find(r["repeated_crossvalidation_id"]).crossvalidations.each do |cv|
-          cv.validation_ids.each do |vid|
-            model_params = Model::Lazar.find(Validation.find(vid).model_id)[:neighbor_algorithm_parameters]
-            assert_equal params[:type], model_params[:type]
-            assert_equal params[:min_sim], model_params[:min_sim]
-            refute_equal params[:training_dataset_id], model_params[:training_dataset_id]
-          end
-        end
-      end
-    end
-  end
-
-  def test_mpd_mna_classification_fingerprints
-    skip
-    datasets = [
-      #"EPAFHM.medi.csv",
-      "hamster_carcinogenicity.csv" 
-    ]
-    min_sims = [0.0,0.3]
-    types = ["MP2D","MNA"]
-    neighbor_algos = [
-      "fingerprint_count_neighbors",
-      "fingerprint_neighbors",
-    ]
-    experiment = Experiment.create(
-      :name => "MNA vs MPD descriptors",
-      :dataset_ids => datasets.collect{|d| Dataset.from_csv_file(File.join(DATA_DIR, d)).id},
-    )
-    types.each do |type|
-      min_sims.each do |min_sim|
-        neighbor_algos.each do |neighbor_algo|
-          experiment.model_settings << {
-            :model_algorithm => "OpenTox::Model::LazarClassification",
-            :prediction_algorithm => "OpenTox::Algorithm::Classification.weighted_majority_vote",
-            :neighbor_algorithm => neighbor_algo,
-            :neighbor_algorithm_parameters => {
-              :type => type,
-              :min_sim => min_sim,
-            }
-          }
-        end
-      end
-    end
-    experiment.run
-#=end
-=begin
-    experiment = Experiment.find '56029cb92b72ed673d000000'
-=end
-    p experiment.id
-    puts experiment.report.to_yaml
-    #p experiment.summary
-    experiment.results.each do |dataset,result|
-      result.each do |r|
-        # TODO fix r["model_id"]
-        params = Model::Lazar.find(r["model_id"])[:neighbor_algorithm_parameters]
-        RepeatedCrossValidation.find(r["repeated_crossvalidation_id"]).crossvalidations.each do |cv|
-          cv.validation_ids.each do |vid|
-            model_params = Model::Lazar.find(Validation.find(vid).model_id)[:neighbor_algorithm_parameters]
-            assert_equal params[:type], model_params[:type]
-            assert_equal params[:min_sim], model_params[:min_sim]
-            refute_equal params[:training_dataset_id], model_params[:training_dataset_id]
-          end
-        end
-      end
-    end
-  end
-end
diff --git a/test/feature.rb b/test/feature.rb
index 85ce588..c2bdbb5 100644
--- a/test/feature.rb
+++ b/test/feature.rb
@@ -55,15 +55,15 @@ class FeatureTest < MiniTest::Test
   end
 
   def test_physchem_description
-    assert_equal 346, PhysChem.descriptors.size
-    assert_equal 15, PhysChem.openbabel_descriptors.size
+    assert_equal 347, PhysChem.descriptors.size
+    assert_equal 16, PhysChem.openbabel_descriptors.size
     assert_equal 286, PhysChem.cdk_descriptors.size
     assert_equal 45, PhysChem.joelib_descriptors.size
     assert_equal 309, PhysChem.unique_descriptors.size
   end
 
   def test_physchem
-    assert_equal 346, PhysChem.descriptors.size
+    assert_equal 347, PhysChem.descriptors.size
     c = Compound.from_smiles "CC(=O)CC(C)C"
     logP = PhysChem.find_or_create_by :name => "Openbabel.logP"
     assert_equal 1.6215, c.calculate_properties([logP]).first
diff --git a/test/model-classification.rb b/test/model-classification.rb
deleted file mode 100644
index f75598b..0000000
--- a/test/model-classification.rb
+++ /dev/null
@@ -1,108 +0,0 @@
-require_relative "setup.rb"
-
-class LazarClassificationTest < MiniTest::Test
-
-  def test_classification_default
-    algorithms = {
-      :descriptors => {
-        :method => "fingerprint",
-        :type => "MP2D"
-      },
-      :similarity => {
-        :method => "Algorithm::Similarity.tanimoto",
-        :min => 0.1
-      },
-      :prediction => {
-        :method => "Algorithm::Classification.weighted_majority_vote",
-      },
-      :feature_selection => nil,
-    }
-    training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"hamster_carcinogenicity.csv")
-    model = Model::Lazar.create  training_dataset: training_dataset
-    assert_kind_of Model::LazarClassification, model
-    assert_equal algorithms, model.algorithms
-    substance = training_dataset.substances[10]
-    prediction = model.predict substance
-    assert_equal "false", prediction[:value]
-    [ {
-      :compound => OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"),
-      :prediction => "false",
-    },{
-      :compound => OpenTox::Compound.from_smiles("c1ccccc1NN"),
-      :prediction => "false",
-    } ].each do |example|
-      prediction = model.predict example[:compound]
-      assert_equal example[:prediction], prediction[:value]
-    end
-
-    compound = Compound.from_smiles "CCO"
-    prediction = model.predict compound
-    assert_equal "true", prediction[:value]
-    assert_equal ["false"], prediction[:measurements]
-
-    # make a dataset prediction
-    compound_dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.mini_log10.csv")
-    prediction_dataset = model.predict compound_dataset
-    assert_equal compound_dataset.compounds, prediction_dataset.compounds
-
-    cid = prediction_dataset.compounds[7].id.to_s
-    assert_equal "Could not find similar substances with experimental data in the training dataset.", prediction_dataset.predictions[cid][:warnings][0]
-    expectations = ["Cannot create prediction: Only one similar compound in the training set.",
-    "Could not find similar substances with experimental data in the training dataset."]
-    prediction_dataset.predictions.each do |cid,pred|
-      assert_includes expectations, pred[:warnings][0] if pred[:value].nil?
-    end
-    cid = Compound.from_smiles("CCOC(=O)N").id.to_s
-    assert_match "excluded", prediction_dataset.predictions[cid][:info]
-    # cleanup
-    [training_dataset,model,compound_dataset,prediction_dataset].each{|o| o.delete}
-  end
- 
-  def test_classification_parameters
-    algorithms = {
-      :descriptors => {
-        :method => "fingerprint",
-        :type => "MACCS"
-      },
-      :similarity => {
-        :min => 0.4
-      },
-    }
-    training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"hamster_carcinogenicity.csv")
-    model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms
-    assert_kind_of Model::LazarClassification, model
-    assert_equal "Algorithm::Classification.weighted_majority_vote", model.algorithms[:prediction][:method]
-    assert_equal "Algorithm::Similarity.tanimoto", model.algorithms[:similarity][:method]
-    assert_equal algorithms[:similarity][:min], model.algorithms[:similarity][:min]
-    substance = training_dataset.substances[10]
-    prediction = model.predict substance
-    assert_equal "false", prediction[:value]
-    assert_equal 4, prediction[:neighbors].size
-  end
-
-  def test_kazius
-    t = Time.now
-    training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"kazius.csv")
-    t = Time.now
-    model = Model::Lazar.create training_dataset: training_dataset
-    t = Time.now
-    2.times do
-      compound = Compound.from_smiles("Clc1ccccc1NN")
-      prediction = model.predict compound
-      assert_equal "1", prediction[:value]
-    end
-    training_dataset.delete
-  end
-
-  def test_caret_classification
-    skip
-  end
-
-  def test_fingerprint_chisq_feature_selection
-    skip
-  end
-
-  def test_physchem_classification
-    skip
-  end
-end
diff --git a/test/model-nanoparticle.rb b/test/model-nanoparticle.rb~
index 67bbfdd..67bbfdd 100644
--- a/test/model-nanoparticle.rb
+++ b/test/model-nanoparticle.rb~
diff --git a/test/model-validation.rb b/test/model-validation.rb
deleted file mode 100644
index 9304232..0000000
--- a/test/model-validation.rb
+++ /dev/null
@@ -1,19 +0,0 @@
-require_relative "setup.rb"
-
-class ValidationModelTest < MiniTest::Test
-
-  def test_validation_model
-    m = Model::Validation.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
-    [:endpoint,:species,:source].each do |p|
-      refute_empty m[p]
-    end
-    assert m.classification?
-    refute m.regression?
-    m.crossvalidations.each do |cv|
-      assert cv.accuracy > 0.74, "Crossvalidation accuracy (#{cv.accuracy}) should be larger than 0.75. This may happen due to an unfavorable training/test set split."
-    end
-    prediction = m.predict Compound.from_smiles("OCC(CN(CC(O)C)N=O)O")
-    assert_equal "true", prediction[:value]
-    m.delete
-  end
-end
diff --git a/test/nanomaterial-model-validation.rb b/test/nanomaterial-model-validation.rb~
index 9eaa17d..9eaa17d 100644
--- a/test/nanomaterial-model-validation.rb
+++ b/test/nanomaterial-model-validation.rb~
diff --git a/test/model-regression.rb b/test/regression-model.rb
index 5903e88..f09a0fb 100644
--- a/test/model-regression.rb
+++ b/test/regression-model.rb
@@ -10,14 +10,14 @@ class LazarRegressionTest < MiniTest::Test
       },
       :similarity => {
         :method => "Algorithm::Similarity.tanimoto",
-        :min => 0.5
+        :min => [0.5,0.2]
       },
       :prediction => {
         :method => "Algorithm::Caret.rf",
       },
       :feature_selection => nil,
     }
-    training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM_log10.csv")
+    training_dataset = Dataset.from_csv_file File.join(Download::DATA, "Acute_toxicity-Fathead_minnow.csv")
     model = Model::Lazar.create  training_dataset: training_dataset
     assert_kind_of Model::LazarRegression, model
     assert_equal algorithms, model.algorithms
@@ -35,7 +35,7 @@ class LazarRegressionTest < MiniTest::Test
     training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv"
     algorithms = {
       :similarity => {
-        :min => 0
+        :min => [0,0]
       },
       :prediction => {
         :method => "Algorithm::Regression.weighted_average",
@@ -72,7 +72,7 @@ class LazarRegressionTest < MiniTest::Test
       },
       :similarity => {
         :method => "Algorithm::Similarity.weighted_cosine",
-        :min => 0.5
+        :min => [0.5,0.1]
       },
     }
     model = Model::Lazar.create(training_dataset:training_dataset, algorithms:algorithms)
@@ -90,7 +90,7 @@ class LazarRegressionTest < MiniTest::Test
       },
       :similarity => {
         :method => "Algorithm::Similarity.weighted_cosine",
-        :min => 0.5
+        :min => [0.5,0.1]
       },
       :feature_selection => {
         :method => "Algorithm::FeatureSelection.correlation_filter",
@@ -117,7 +117,7 @@ class LazarRegressionTest < MiniTest::Test
     assert_kind_of Model::LazarRegression, model
     assert_equal "Algorithm::Caret.rf", model.algorithms[:prediction][:method]
     assert_equal "Algorithm::Similarity.cosine", model.algorithms[:similarity][:method]
-    assert_equal 0.5, model.algorithms[:similarity][:min]
+    assert_equal 0.5, model.algorithms[:similarity][:min].first
     algorithms[:descriptors].delete :features
     assert_equal algorithms[:descriptors], model.algorithms[:descriptors]
     prediction = model.predict training_dataset.substances[10]
@@ -130,12 +130,12 @@ class LazarRegressionTest < MiniTest::Test
         :method => "Algorithm::FeatureSelection.correlation_filter",
       },
     }
-    training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM_log10.csv")
+    training_dataset = Dataset.from_csv_file File.join(Download::DATA, "Acute_toxicity-Fathead_minnow.csv")
     model = Model::Lazar.create  training_dataset: training_dataset, algorithms: algorithms
     assert_kind_of Model::LazarRegression, model
     assert_equal "Algorithm::Caret.rf", model.algorithms[:prediction][:method]
     assert_equal "Algorithm::Similarity.tanimoto", model.algorithms[:similarity][:method]
-    assert_equal 0.5, model.algorithms[:similarity][:min]
+    assert_equal 0.5, model.algorithms[:similarity][:min].first
     assert_equal algorithms[:feature_selection][:method], model.algorithms[:feature_selection][:method]
     prediction = model.predict training_dataset.substances[145]
     refute_nil prediction[:value]
@@ -149,7 +149,7 @@ class LazarRegressionTest < MiniTest::Test
       },
       :similarity => {
         :method => "Algorithm::Similarity.tanimoto",
-        :min => 0.3
+        :min => [0.3,0.1]
       },
       :prediction => {
         :method => "Algorithm::Regression.weighted_average",
@@ -168,4 +168,38 @@ class LazarRegressionTest < MiniTest::Test
     assert_equal 0.83, prediction[:value].round(2)
   end
 
+  def test_dataset_prediction
+    training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi_log10.csv")
+    model = Model::Lazar.create training_dataset: training_dataset
+    result = model.predict training_dataset
+    assert_kind_of Dataset, result
+    assert_equal 8, result.features.size
+    assert_equal 88, result.compounds.size
+    assert_equal [1.95], result.values(result.compounds.first, result.bioactivity_features[0]).collect{|v| v.round(2)}
+    assert_equal [1.37], result.values(result.compounds[6], result.bioactivity_features[0]).collect{|v| v.round(2)}
+    assert_equal [1.79], result.values(result.compounds[6], result.prediction_feature).collect{|v| v.round(2)}
+    assert_equal [1.84,1.73], result.values(result.compounds[7], result.bioactivity_features[0]).collect{|v| v.round(2)}
+    assert_match /Low/i, result.predictions[result.compounds[6]][:confidence]
+    csv = result.to_prediction_csv
+    rows = csv.split("\n")
+    assert_equal "ID,Original SMILES,Canonical SMILES,Prediction,Confidence,Lower prediction interval,Upper prediction interval,Measurements", rows[0]
+    items = rows[3].split(",")
+    # prediction and measurement within prediciton interval
+    prediction = items[3].to_f
+    pi_low = items[5].to_f
+    pi_hi = items[6].to_f
+    measurement = items[7].to_f
+    [prediction,measurement].each do |v|
+      assert(v > pi_low)
+      assert(v < pi_hi)
+    end
+  end
+
+  def test_fhm_prediction
+    training_dataset = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","data","Acute_toxicity-Fathead_minnow.csv")
+    model = Model::Lazar.create training_dataset: training_dataset
+    prediction = model.predict Compound.from_smiles("N=Nc1ccccc1")
+    assert_equal 0.65, prediction[:neighbors][0][:measurement].round(2)
+  end
+
 end
diff --git a/test/validation-regression.rb b/test/regression-validation.rb
index 0328c88..9a2da8f 100644
--- a/test/validation-regression.rb
+++ b/test/regression-validation.rb
@@ -1,17 +1,18 @@
 require_relative "setup.rb"
 
-class ValidationRegressionTest < MiniTest::Test
+class RegressionValidationTest < MiniTest::Test
   include OpenTox::Validation
 
   # defaults
   
   def test_default_regression_crossvalidation
-    dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv"
+    training_dataset = Dataset.from_csv_file File.join(Download::DATA, "Acute_toxicity-Fathead_minnow.csv")
+    dataset = Dataset.from_csv_file File.join(Download::DATA, "Acute_toxicity-Fathead_minnow.csv")
     model = Model::Lazar.create training_dataset: dataset
     cv = RegressionCrossValidation.create model
-    assert cv.rmse < 1.5, "RMSE #{cv.rmse} should be smaller than 1.5, this may occur due to unfavorable training/test set splits"
-    assert cv.mae < 1.1, "MAE #{cv.mae} should be smaller than 1.1, this may occur due to unfavorable training/test set splits"
-    assert cv.percent_within_prediction_interval > 80, "Only #{cv.percent_within_prediction_interval.round(2)}% of measurement within prediction interval. This may occur due to unfavorable training/test set splits"
+    assert cv.rmse[:all] < 1.5, "RMSE #{cv.rmse[:all]} should be smaller than 1.5, this may occur due to unfavorable training/test set splits"
+    assert cv.mae[:all] < 1.1, "MAE #{cv.mae[:all]} should be smaller than 1.1, this may occur due to unfavorable training/test set splits"
+    assert cv.within_prediction_interval[:all]/cv.nr_predictions[:all].to_f > 0.8, "Only #{(100.0*cv.within_prediction_interval[:all]/cv.nr_predictions[:all]).round(2)}% of measurement within prediction interval. This may occur due to unfavorable training/test set splits"
   end
 
   # parameters
@@ -21,7 +22,7 @@ class ValidationRegressionTest < MiniTest::Test
     algorithms = {
       :prediction => { :method => "OpenTox::Algorithm::Regression.weighted_average" },
       :descriptors => { :type => "MACCS", },
-      :similarity => {:min => 0.7}
+      :similarity => {:min => [0.9,0.1]}
     }
     model = Model::Lazar.create training_dataset: dataset, algorithms: algorithms
     assert_equal algorithms[:descriptors][:type], model.algorithms[:descriptors][:type]
@@ -34,16 +35,16 @@ class ValidationRegressionTest < MiniTest::Test
       refute_equal dataset.id, model.training_dataset_id
     end
 
-    refute_nil cv.rmse
-    refute_nil cv.mae 
+    refute_nil cv.rmse[:all]
+    refute_nil cv.mae[:all]
   end
 
   def test_physchem_regression_crossvalidation
     training_dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi_log10.csv")
     model = Model::Lazar.create training_dataset:training_dataset
     cv = RegressionCrossValidation.create model
-    refute_nil cv.rmse
-    refute_nil cv.mae 
+    refute_nil cv.rmse[:all]
+    refute_nil cv.mae[:all]
   end
 
   # LOO
@@ -52,7 +53,7 @@ class ValidationRegressionTest < MiniTest::Test
     dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi_log10.csv")
     model = Model::Lazar.create training_dataset: dataset
     loo = RegressionLeaveOneOut.create model
-    assert loo.r_squared > 0.34, "R^2 (#{loo.r_squared}) should be larger than 0.034"
+    assert loo.r_squared[:all] > 0.34, "R^2 (#{loo.r_squared[:all]}) should be larger than 0.034"
   end
 
   def test_regression_loo_validation_with_feature_selection
@@ -64,14 +65,14 @@ class ValidationRegressionTest < MiniTest::Test
       },
       :similarity => {
         :method => "Algorithm::Similarity.weighted_cosine",
-        :min => 0.5
+        :min => [0.5,0.1]
       },
       :feature_selection => {
         :method => "Algorithm::FeatureSelection.correlation_filter",
       },
     }
     model = Model::Lazar.create training_dataset: dataset, algorithms: algorithms
-    assert_raises OpenTox::BadRequestError do
+    assert_raises ArgumentError do
       loo = RegressionLeaveOneOut.create model
     end
   end
@@ -83,8 +84,25 @@ class ValidationRegressionTest < MiniTest::Test
     model = Model::Lazar.create training_dataset: dataset
     repeated_cv = RepeatedCrossValidation.create model
     repeated_cv.crossvalidations.each do |cv|
-      assert cv.r_squared > 0.34, "R^2 (#{cv.r_squared}) should be larger than 0.034"
-      assert cv.rmse < 1.5, "RMSE (#{cv.rmse}) should be smaller than 0.5"
+      assert cv.r_squared[:all] > 0.34, "R^2 (#{cv.r_squared[:all]}) should be larger than 0.34"
+      assert cv.rmse[:all] < 1.5, "RMSE (#{cv.rmse[:all]}) should be smaller than 0.5"
+=begin
+      #actually some values can be 0 or nil depending on the random folds in this small dataset
+      keys = cv.rmse.keys
+      types = ["rmse", \
+               "r_squared", \
+               "mae", \
+               "nr_predictions", \
+               "within_prediction_interval", \
+               "out_of_prediction_interval"
+      ]
+      types.each do |type| 
+        keys.each do |key|
+          refute_nil cv[type][key]
+          assert cv[type][key] > 0
+        end
+      end
+=end
     end
   end
 
diff --git a/test/setup.rb b/test/setup.rb
index 4a11aa0..c4c04cb 100644
--- a/test/setup.rb
+++ b/test/setup.rb
@@ -5,8 +5,8 @@ require_relative '../lib/lazar.rb'
 include OpenTox
 #$mongo.database.drop
 #$gridfs = $mongo.database.fs # recreate GridFS indexes
-PhysChem.descriptors
+#PhysChem.descriptors
 TEST_DIR ||= File.expand_path(File.dirname(__FILE__))
 DATA_DIR ||= File.join(TEST_DIR,"data")
-training_dataset = Dataset.where(:name => "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles").first
-Import::Enanomapper.import unless training_dataset
+#training_dataset = Dataset.where(:name => "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles").first
+#Import::Enanomapper.import unless training_dataset
diff --git a/test/use_cases.rb b/test/use_cases.rb
new file mode 100644
index 0000000..51c3fef
--- /dev/null
+++ b/test/use_cases.rb
@@ -0,0 +1,40 @@
+require_relative "setup.rb"
+
+class UseCasesTest < MiniTest::Test
+
+  def test_PA
+    skip "This test ist very time consuming, enable on demand."
+    Download.mutagenicity
+    training_dataset = Dataset.from_csv_file File.join(Download::DATA,"Mutagenicity-Salmonella_typhimurium.csv")
+    assert_equal 8281, training_dataset.compounds.size
+    # TODO use Model::Validation.from_csv_file
+    model_validation = Model::Validation.from_csv_file File.join(Download::DATA,"Mutagenicity-Salmonella_typhimurium.csv")
+    pa = Dataset.from_sdf_file "#{DATA_DIR}/PA.sdf"
+    prediction_dataset = model_validation.predict pa
+    # TODO add assertions
+  end
+
+  def test_tox21
+    skip "This test ist very time consuming, enable on demand."
+    csv_file = Download.pubchem_classification aid: 743122, species: "Human HG2L7.5c1 cell line", endpoint: "aryl hydrocarbon receptor (AhR) signaling pathway activation"
+    model_validation = Model::Validation.from_csv_file csv_file
+    assert_equal 5, model_validation.crossvalidations.size
+  end
+
+  def test_download_public_models
+    skip "This test will overwrite public data." 
+    Download.public_data
+    assert_equal 11, Dir[File.join(File.dirname(__FILE__),"..","data","*csv")].size
+    assert_equal 11, Dir[File.join(File.dirname(__FILE__),"..","data","*json")].size
+    # TODO: check values
+  end
+
+  def test_import_public_models
+    skip "This test is very time consuming, enable on demand."
+    #$mongo.database.drop
+    #$gridfs = $mongo.database.fs # recreate GridFS indexes
+    validated_models = Import.public_data
+    assert_equal Dir[File.join(File.dirname(__FILE__),"..","data/*csv")].size, validated_models.size
+  end
+
+end
diff --git a/test/validation-classification.rb b/test/validation-classification.rb
deleted file mode 100644
index ce06063..0000000
--- a/test/validation-classification.rb
+++ /dev/null
@@ -1,67 +0,0 @@
-require_relative "setup.rb"
-
-class ValidationClassificationTest < MiniTest::Test
-  include OpenTox::Validation
-
-  # defaults
-  
-  def test_default_classification_crossvalidation
-    dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
-    model = Model::Lazar.create training_dataset: dataset
-    cv = ClassificationCrossValidation.create model
-    assert cv.accuracy > 0.7, "Accuracy (#{cv.accuracy}) should be larger than 0.7, this may occur due to an unfavorable training/test set split"
-    assert cv.weighted_accuracy > cv.accuracy, "Weighted accuracy (#{cv.weighted_accuracy}) should be larger than accuracy (#{cv.accuracy})."
-    File.open("/tmp/tmp.pdf","w+"){|f| f.puts cv.probability_plot(format:"pdf")}
-    p `file -b /tmp/tmp.pdf`
-    File.open("/tmp/tmp.png","w+"){|f| f.puts cv.probability_plot(format:"png")}
-    p `file -b /tmp/tmp.png`
-  end
-
-  # parameters
-
-  def test_classification_crossvalidation_parameters
-    dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
-    algorithms = {
-      :similarity => { :min => 0.3, },
-      :descriptors => { :type => "FP3" }
-    }
-    model = Model::Lazar.create training_dataset: dataset, algorithms: algorithms
-    cv = ClassificationCrossValidation.create model
-    params = model.algorithms
-    params = Hash[params.map{ |k, v| [k.to_s, v] }] # convert symbols to string
-    
-    cv.validations.each do |validation|
-      validation_params = validation.model.algorithms
-      refute_nil model.training_dataset_id
-      refute_nil validation.model.training_dataset_id
-      refute_equal model.training_dataset_id, validation.model.training_dataset_id
-      ["min_sim","type","prediction_feature_id"].each do |k|
-        assert_equal params[k], validation_params[k]
-      end
-    end
-  end
-  
-  # LOO
-
-  def test_classification_loo_validation
-    dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
-    model = Model::Lazar.create training_dataset: dataset
-    loo = ClassificationLeaveOneOut.create model
-    assert_equal 24, loo.nr_unpredicted
-    refute_empty loo.confusion_matrix
-    assert loo.accuracy > 0.77
-    assert loo.weighted_accuracy > loo.accuracy, "Weighted accuracy (#{loo.weighted_accuracy}) should be larger than accuracy (#{loo.accuracy})."
-  end
-
-  # repeated CV
-
-  def test_repeated_crossvalidation
-    dataset = Dataset.from_csv_file "#{DATA_DIR}/hamster_carcinogenicity.csv"
-    model = Model::Lazar.create training_dataset: dataset
-    repeated_cv = RepeatedCrossValidation.create model
-    repeated_cv.crossvalidations.each do |cv|
-      assert_operator cv.accuracy, :>, 0.7, "model accuracy < 0.7, this may happen by chance due to an unfavorable training/test set split"
-    end
-  end
-
-end
diff --git a/test/validation-nanoparticle.rb b/test/validation-nanoparticle.rb~
index 0c7d355..0c7d355 100644
--- a/test/validation-nanoparticle.rb
+++ b/test/validation-nanoparticle.rb~